#------------------------------------------------------------------------------ #$Date: 2021-08-05 03:35:14 +0300 (Thu, 05 Aug 2021) $ #$Revision: 267947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564321.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1564321 loop_ _publ_author_name 'Dengler, Sebastian' 'Mandal, Pradeep K.' 'Allmendinger, Lars' 'Douat, C\'eline' 'Huc, Ivan' _publ_section_title ; Conformational interplay in hybrid peptide--helical aromatic foldamer macrocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03640H _journal_year 2021 _chemical_absolute_configuration ab _chemical_formula_moiety '0.17(C207 H183 Ca2 N52 O73 S12), 0.33(C103 H92 N26 O31 S6), 0.17(C102 H83 Ca N25 O39 S6), 0.17(C100 H81 N25 O31 S6), 0.17(Ca O6)' _chemical_formula_sum 'C102.67 H88.67 Ca0.67 N25.67 O35.17 S6' _chemical_formula_weight 2463.73 _chemical_name_common 'peptide-Foldamer hybrid macrocycle' _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2020-06-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-06-16 deposited with the CCDC. 2021-07-26 downloaded from the CCDC. ; _cell_angle_alpha 84.231(2) _cell_angle_beta 71.432(3) _cell_angle_gamma 87.032(2) _cell_formula_units_Z 6 _cell_length_a 26.6387(9) _cell_length_b 28.6958(6) _cell_length_c 36.1958(12) _cell_measurement_reflns_used 110283 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.66 _cell_measurement_theta_min 1.57 _cell_volume 26089.9(14) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.910 _diffrn_measured_fraction_theta_max 0.910 _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.97625 _diffrn_reflns_av_R_equivalents 0.1016 _diffrn_reflns_av_unetI/netI 0.2097 _diffrn_reflns_Laue_measured_fraction_full 0.910 _diffrn_reflns_Laue_measured_fraction_max 0.910 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 110283 _diffrn_reflns_point_group_measured_fraction_full 0.875 _diffrn_reflns_point_group_measured_fraction_max 0.875 _diffrn_reflns_theta_full 24.658 _diffrn_reflns_theta_max 24.658 _diffrn_reflns_theta_min 1.571 _exptl_absorpt_coefficient_mu 0.406 _exptl_crystal_colour orange _exptl_crystal_density_diffrn 0.941 _exptl_crystal_description Rods _exptl_crystal_F_000 7650 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.813 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.133 _refine_ls_abs_structure_details ; Flack x determined using 6025 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.44(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 7146 _refine_ls_number_reflns 59710 _refine_ls_number_restraints 5020 _refine_ls_restrained_S_all 1.127 _refine_ls_R_factor_all 0.2287 _refine_ls_R_factor_gt 0.1634 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3564 _refine_ls_wR_factor_ref 0.4346 _reflns_Friedel_coverage 0.923 _reflns_Friedel_fraction_full 0.840 _reflns_Friedel_fraction_max 0.840 _reflns_number_gt 25313 _reflns_number_total 59710 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03640h2.cif _cod_data_source_block c4race_w1__sq _cod_original_cell_volume 26090.0(15) _cod_database_code 1564321 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C934-C933 1.54 with sigma of 0.02 C937-C935 1.54 with sigma of 0.02 N14-C15 1.47 with sigma of 0.02 C530-C531 1.53 with sigma of 0.02 C930-O931 1.24 with sigma of 0.02 S441-O442 1.49 with sigma of 0.02 O43A-S42A 1.49 with sigma of 0.02 S42A-O45A 1.49 with sigma of 0.02 O879-S878 1.49 with sigma of 0.02 S878-O880 1.49 with sigma of 0.02 O46B-C45B 1.24 with sigma of 0.02 N42B-C43B 1.53 with sigma of 0.02 C43B-C44B 1.53 with sigma of 0.02 C933-C938 1.53 with sigma of 0.02 O243-S241 1.49 with sigma of 0.02 C800-C801 1.54 with sigma of 0.02 C943-C941 1.54 with sigma of 0.02 C200-C201 1.54 with sigma of 0.02 O125-S123 1.49 with sigma of 0.02 C955-C957 1.53 with sigma of 0.02 C31B-C32B 1.53 with sigma of 0.02 C360-C359 1.54 with sigma of 0.02 C201-O202 1.24 with sigma of 0.02 S695-O697 1.49 with sigma of 0.02 S695-O696 1.49 with sigma of 0.02 S878-O881 1.49 with sigma of 0.02 C40B-N42B 1.32 with sigma of 0.02 C949-C948 1.54 with sigma of 0.02 C946-C947 1.54 with sigma of 0.02 C941-C942 1.54 with sigma of 0.02 C950-C949 1.54 with sigma of 0.02 C733-C738 1.53 with sigma of 0.02 C149-C147 1.53 with sigma of 0.02 C154-C152 1.53 with sigma of 0.02 C351-C345 1.53 with sigma of 0.02 C553-N555 1.32 with sigma of 0.02 C130-C131 1.53 with sigma of 0.02 C534-C535 1.54 with sigma of 0.02 C536-C538 1.54 with sigma of 0.02 C536-C537 1.54 with sigma of 0.02 C535-C536 1.54 with sigma of 0.02 C602-N603 1.32 with sigma of 0.02 C76-C83 1.53 with sigma of 0.02 C759-O760 1.24 with sigma of 0.02 N613-C611 1.32 with sigma of 0.02 C46-C39 1.53 with sigma of 0.02 S678-O680 1.49 with sigma of 0.02 O62-C602 1.24 with sigma of 0.02 C144-O145 1.24 with sigma of 0.02 C143-C142 1.54 with sigma of 0.02 C142-N141 1.47 with sigma of 0.02 N133-C134 1.47 with sigma of 0.02 S123-O124 1.49 with sigma of 0.02 C346-C347 1.54 with sigma of 0.02 O554-C553 1.24 with sigma of 0.02 N257-C258 1.47 with sigma of 0.02 C556-C557 1.54 with sigma of 0.02 C445-O446 1.24 with sigma of 0.02 C685-N684 1.47 with sigma of 0.02 N447-C445 1.32 with sigma of 0.02 C12A-C10A 1.54 with sigma of 0.02 S624-O625 1.49 with sigma of 0.02 S123-O126 1.49 with sigma of 0.02 S96-O97 1.49 with sigma of 0.02 N959-C960 1.47 with sigma of 0.02 C245-O246 1.24 with sigma of 0.02 S321-O323 1.49 with sigma of 0.02 C448-N447 1.49 with sigma of 0.02 C449-C448 1.54 with sigma of 0.02 C432-C431 1.4 with sigma of 0.02 N52B-C53B 1.47 with sigma of 0.02 C54B-C53B 1.54 with sigma of 0.02 C709-C707 1.54 with sigma of 0.02 N58-C59 1.47 with sigma of 0.02 O281-S278 1.49 with sigma of 0.02 C63-C62 1.4 with sigma of 0.02 N65-C60 1.4 with sigma of 0.02 C59-C60 1.54 with sigma of 0.02 C600-S758 1.8 with sigma of 0.02 C332-N331 1.47 with sigma of 0.02 C149-O150 1.24 with sigma of 0.02 N151-C149 1.32 with sigma of 0.02 C746-C747 1.54 with sigma of 0.02 C941-N940 1.47 with sigma of 0.02 C49B-C48B 1.54 with sigma of 0.02 C59B-S60B 1.8 with sigma of 0.02 C64-N65 1.4 with sigma of 0.02 O99-S96 1.49 with sigma of 0.02 C61-C60 1.4 with sigma of 0.02 S841-O844 1.49 with sigma of 0.02 S479-O482 1.49 with sigma of 0.02 S479-O480 1.49 with sigma of 0.02 S42A-O44A 1.49 with sigma of 0.02 C83A-C76A 1.54 with sigma of 0.02 O26-S25 1.49 with sigma of 0.02 S25-O27 1.49 with sigma of 0.02 O28-S25 1.49 with sigma of 0.02 S96-O98 1.49 with sigma of 0.02 C748-C746 1.53 with sigma of 0.02 C653-C652 1.4 with sigma of 0.02 N48A-C49A 1.47 with sigma of 0.02 C510-C508 1.54 with sigma of 0.02 N657-C658 1.47 with sigma of 0.02 C334-C333 1.54 with sigma of 0.02 C333-C332 1.54 with sigma of 0.02 C142-C144 1.53 with sigma of 0.02 S922-O923 1.49 with sigma of 0.02 O925-S922 1.49 with sigma of 0.02 O924-S922 1.49 with sigma of 0.02 O101-C100 1.24 with sigma of 0.02 O84-C83 1.24 with sigma of 0.02 C137-C136 1.54 with sigma of 0.02 C147-N146 1.47 with sigma of 0.02 C58B-C59B 1.54 with sigma of 0.02 C325-O326 1.24 with sigma of 0.02 C828-O829 1.24 with sigma of 0.02 C828-C821 1.54 with sigma of 0.02 S42-O44 1.49 with sigma of 0.02 S42-O43 1.49 with sigma of 0.02 S42-O45 1.49 with sigma of 0.02 C734-C733 1.54 with sigma of 0.02 C12-O13 1.24 with sigma of 0.02 C401-C400 1.54 with sigma of 0.02 C401-O402 1.24 with sigma of 0.02 C401-N403 1.32 with sigma of 0.02 N102-C100 1.32 with sigma of 0.02 C558-C556 1.53 with sigma of 0.02 C542-C543 1.54 with sigma of 0.02 C83A-N85A 1.32 with sigma of 0.02 O84A-C83A 1.24 with sigma of 0.02 C665-C663 1.54 with sigma of 0.02 N31-C32 1.43 with sigma of 0.02 N267-C268 1.43 with sigma of 0.02 N57B-C58B 1.47 with sigma of 0.02 C152-C153 1.54 with sigma of 0.02 C362-C359 1.54 with sigma of 0.02 C6-C5 1.54 with sigma of 0.02 N4-C5 1.47 with sigma of 0.02 C404-C405 1.54 with sigma of 0.02 O866-C865 1.24 with sigma of 0.02 C648-C649 1.54 with sigma of 0.02 C645-N647 1.47 with sigma of 0.02 C655-C653 1.54 with sigma of 0.02 C655-O656 1.24 with sigma of 0.02 C55B-C53B 1.54 with sigma of 0.02 C754-C751 1.53 with sigma of 0.02 C2-C1 1.24 with sigma of 0.02 N38A-C37A 1.39 with sigma of 0.02 C46A-C39A 1.54 with sigma of 0.02 C1-C2 1.54 with sigma of 0.02 C139-C134 1.53 with sigma of 0.02 C135-C134 1.54 with sigma of 0.02 C362-O363 1.24 with sigma of 0.02 C282-O283 1.24 with sigma of 0.02 C756-C757 1.54 with sigma of 0.02 C946-C952 1.53 with sigma of 0.02 C411-O412 1.24 with sigma of 0.02 C551-C550 1.54 with sigma of 0.02 C551-N552 1.47 with sigma of 0.02 C759-C756 1.53 with sigma of 0.02 C2A-C1A 1.53 with sigma of 0.02 C135-C136 1.54 with sigma of 0.02 C2A-O3A 1.24 with sigma of 0.02 S24B-O27B 1.49 with sigma of 0.02 O725-S722 1.49 with sigma of 0.02 S24B-O26B 1.49 with sigma of 0.02 S479-O481 1.49 with sigma of 0.02 C926-O927 1.24 with sigma of 0.02 O723-S722 1.49 with sigma of 0.02 S722-O724 1.49 with sigma of 0.02 O683-C682 1.24 with sigma of 0.02 S79A-O81A 1.49 with sigma of 0.02 O480-O482 2.4 with sigma of 0.02 C738-N740 1.47 with sigma of 0.02 C729-C730 1.53 with sigma of 0.02 C561-C562 1.54 with sigma of 0.02 N560-C561 1.47 with sigma of 0.02 C138-C136 1.54 with sigma of 0.02 O612-C611 1.24 with sigma of 0.02 C28B-N30B 1.32 with sigma of 0.02 O625-O627 2.32 with sigma of 0.02 N58-C56 1.32 with sigma of 0.02 C337-N339 1.32 with sigma of 0.02 C963-O964 1.24 with sigma of 0.02 O57-C56 1.24 with sigma of 0.02 C428-O429 1.24 with sigma of 0.02 C544-N546 1.32 with sigma of 0.02 C801-N803 1.32 with sigma of 0.02 C544-C542 1.54 with sigma of 0.02 N63B-C61B 1.32 with sigma of 0.02 N364-C362 1.32 with sigma of 0.02 C56-N58 1.32 with sigma of 0.02 C54-C56 1.53 with sigma of 0.02 O739-C738 1.24 with sigma of 0.02 C748-O749 1.24 with sigma of 0.02 C547-C548 1.54 with sigma of 0.02 C956-C955 1.54 with sigma of 0.02 C36B-C35B 1.54 with sigma of 0.02 O80A-S79A 1.49 with sigma of 0.02 N133-C131 1.32 with sigma of 0.02 C36B-C37B 1.54 with sigma of 0.02 C348-C347 1.54 with sigma of 0.02 C39B-C37B 1.54 with sigma of 0.02 S321-O324 1.49 with sigma of 0.02 C752-C751 1.54 with sigma of 0.02 S441-O444 = O444-O443 2.32 with sigma of 0.02 S441-O443 1.49 with sigma of 0.02 O442-O443 2.32 with sigma of 0.02 O442-O444 2.32 with sigma of 0.02 O45A-O44A 2.32 with sigma of 0.02 O44A-O43A 2.32 with sigma of 0.02 O923-O924 2.32 with sigma of 0.02 O697-O696 2.32 with sigma of 0.02 O81A-O82A 2.32 with sigma of 0.02 N350-C349 1.47 with sigma of 0.02 N684-C682 1.32 with sigma of 0.02 N541-C539 1.32 with sigma of 0.02 C349-C348 1.54 with sigma of 0.02 C147-C148 1.54 with sigma of 0.02 O444-C440 2.59 with sigma of 0.02 O443-C440 2.59 with sigma of 0.02 O443-O442 2.32 with sigma of 0.02 O442-S441 1.49 with sigma of 0.02 O443-S441 1.49 with sigma of 0.02 C411-C409 1.54 with sigma of 0.02 C411-N413 1.32 with sigma of 0.02 C748-N750 1.32 with sigma of 0.02 S60B-C1A 1.8 with sigma of 0.02 C2A-N4A 1.32 with sigma of 0.02 C5A-N4A 1.47 with sigma of 0.02 C877-O879 2.58 with sigma of 0.02 N647-C645 1.32 with sigma of 0.02 C428-N430 1.32 with sigma of 0.02 C763-C762 1.54 with sigma of 0.02 C201-C200 1.53 with sigma of 0.02 N203-C201 1.32 with sigma of 0.02 C356-N358 1.32 with sigma of 0.02 O212-C211 1.24 with sigma of 0.02 N129-C127 1.32 with sigma of 0.02 O30-C29 1.24 with sigma of 0.02 N613-C614 1.47 with sigma of 0.02 C157-C163 1.54 with sigma of 0.02 C645-O646 1.24 with sigma of 0.02 C952-N954 1.32 with sigma of 0.02 C356-C354 1.54 with sigma of 0.02 N85-C86 1.47 with sigma of 0.02 N945-C943 1.32 with sigma of 0.02 C46A-O47A 1.24 with sigma of 0.02 C938-N940 1.32 with sigma of 0.02 C282-N284 1.32 with sigma of 0.02 N403-C404 1.47 with sigma of 0.02 C743-O744 1.24 with sigma of 0.02 C50A-C49A 1.54 with sigma of 0.02 C553-C547 1.54 with sigma of 0.02 N555-C556 1.47 with sigma of 0.02 C947-C948 1.54 with sigma of 0.02 N546-C547 1.47 with sigma of 0.02 C934-C935 1.54 with sigma of 0.02 C935-C936 1.54 with sigma of 0.02 O3A-N4A 2.3 with sigma of 0.02 C439-S441 2.78 with sigma of 0.02 C258-C259 1.54 with sigma of 0.02 O442-C440 2.58 with sigma of 0.02 C938-O939 1.24 with sigma of 0.02 O444-S441 1.49 with sigma of 0.02 C882-N884 1.32 with sigma of 0.02 N339-C340 1.47 with sigma of 0.02 C902-N901 1.47 with sigma of 0.02 N58A-C59A 1.47 with sigma of 0.02 N327-C328 1.47 with sigma of 0.02 C742-C741 1.54 with sigma of 0.02 O99-O98 2.32 with sigma of 0.02 O97-O98 2.32 with sigma of 0.02 O97-O99 2.32 with sigma of 0.02 O322-O323 2.32 with sigma of 0.02 O322-O324 2.32 with sigma of 0.02 O324-O323 2.32 with sigma of 0.02 O679-O681 2.32 with sigma of 0.02 O724-O723 2.32 with sigma of 0.02 O681-O680 2.32 with sigma of 0.02 O725-O724 2.32 with sigma of 0.02 O45A-O43A 2.32 with sigma of 0.02 C46A-N48A 1.32 with sigma of 0.02 N38A-C46A 2.4 with sigma of 0.02 O82A-O80A 2.32 with sigma of 0.02 O82A-O81A 2.32 with sigma of 0.02 O80A-O81A 2.32 with sigma of 0.02 C909-O910 1.24 with sigma of 0.02 C943-O944 1.24 with sigma of 0.02 C729-N728 1.47 with sigma of 0.02 C422-S424 2.7 with sigma of 0.02 S424-C418 2.7 with sigma of 0.02 N457-C455 1.32 with sigma of 0.02 N457-C458 1.47 with sigma of 0.02 C459-C458 1.54 with sigma of 0.02 N311-C309 1.32 with sigma of 0.02 C12-N14 1.32 with sigma of 0.02 O62B-C61B 1.24 with sigma of 0.02 N68-C66 1.32 with sigma of 0.02 C45B-N47B 1.32 with sigma of 0.02 C458-N457 1.47 with sigma of 0.02 C76A-C83A 1.49 with sigma of 0.02 C319-C325 1.49 with sigma of 0.02 C325-N327 1.32 with sigma of 0.02 C550-N552 2.59 with sigma of 0.02 C737-C735 1.54 with sigma of 0.02 C735-C737 1.54 with sigma of 0.02 C736-C737 2.64 with sigma of 0.02 C734-C735 1.54 with sigma of 0.02 C736-C735 1.54 with sigma of 0.02 C564-N566 1.32 with sigma of 0.02 O565-C564 1.24 with sigma of 0.02 C334-C335 1.54 with sigma of 0.02 C336-C335 2.64 with sigma of 0.02 C160-N162 1.32 with sigma of 0.02 C160-O161 1.24 with sigma of 0.02 C58B-N63B 2.51 with sigma of 0.02 S441-O444 1.49 with sigma of 0.02 O242-S241 1.49 with sigma of 0.02 S241-O244 1.49 with sigma of 0.02 O242-O244 2.32 with sigma of 0.02 O244-O243 2.32 with sigma of 0.02 C549-C550 1.54 with sigma of 0.02 C548-C549 1.54 with sigma of 0.02 C549-C551 2.55 with sigma of 0.02 C549-C547 2.55 with sigma of 0.02 C567-N566 1.47 with sigma of 0.02 C66-C64 1.49 with sigma of 0.02 C110-C106 1.49 with sigma of 0.02 O44-O45 2.32 with sigma of 0.02 N75-C83 2.42 with sigma of 0.02 N203-C204 1.47 with sigma of 0.02 O666-C665 1.24 with sigma of 0.02 C855-C853 1.49 with sigma of 0.02 C865-C863 1.49 with sigma of 0.02 C21B-C28B 1.49 with sigma of 0.02 C564-C561 1.53 with sigma of 0.02 C359-N364 2.55 with sigma of 0.02 C50B-N52B 1.32 with sigma of 0.02 C299-N301 1.32 with sigma of 0.02 C46-N48 1.32 with sigma of 0.02 C929-C930 1.53 with sigma of 0.02 C334-C336 1.54 with sigma of 0.02 C36-S42 2.65 with sigma of 0.02 C58B-C61B 1.54 with sigma of 0.02 O629-C628 1.24 with sigma of 0.02 N230-C228 1.32 with sigma of 0.02 C4B-N3B 1.47 with sigma of 0.02 C50C-C49C 1.54 with sigma of 0.02 C50C-C51C 1.54 with sigma of 0.02 C645-C638 1.49 with sigma of 0.02 C645-C648 2.51 with sigma of 0.02 C48B-C50B 1.53 with sigma of 0.02 C345-C346 1.54 with sigma of 0.02 C648-N647 1.47 with sigma of 0.02 C448-C450 2.65 with sigma of 0.02 N447-C448 1.47 with sigma of 0.02 O881-O879 2.32 with sigma of 0.02 O880-O881 2.32 with sigma of 0.02 O880-O879 2.32 with sigma of 0.02 O880-C877 2.65 with sigma of 0.02 C29A-C22A 1.49 with sigma of 0.02 C754-O753 1.24 with sigma of 0.02 C12A-N14A 1.32 with sigma of 0.02 C40B-C35B 1.53 with sigma of 0.02 C10A-C12A 1.49 with sigma of 0.02 N141-C139 1.32 with sigma of 0.02 C127-N129 1.32 with sigma of 0.02 C120-C127 1.49 with sigma of 0.02 C144-N146 1.32 with sigma of 0.02 N151-C152 1.47 with sigma of 0.02 O953-C952 1.24 with sigma of 0.02 C121-S123 2.71 with sigma of 0.02 S695-O698 1.49 with sigma of 0.02 O25B-S24B 1.49 with sigma of 0.02 N657-C655 1.32 with sigma of 0.02 N750-C751 1.47 with sigma of 0.02 C49C-C49B 1.54 with sigma of 0.02 C51C-N52C 1.47 with sigma of 0.02 C32A-N31A 1.47 with sigma of 0.02 C763-O764 1.32 with sigma of 0.02 C759-N761 1.34 with sigma of 0.02 O765-C763 1.32 with sigma of 0.02 C302-N301 1.47 with sigma of 0.02 N267-C265 1.32 with sigma of 0.02 C309-O310 1.24 with sigma of 0.02 C255-N257 1.32 with sigma of 0.02 C699-C692 1.49 with sigma of 0.02 N911-C912 1.47 with sigma of 0.02 C628-N630 1.32 with sigma of 0.02 C909-C907 1.49 with sigma of 0.02 C682-C675 1.49 with sigma of 0.02 C428-C421 1.49 with sigma of 0.02 C865-N867 1.32 with sigma of 0.02 C455-C453 1.49 with sigma of 0.02 C845-N847 1.32 with sigma of 0.02 N667-C668 1.47 with sigma of 0.02 N467-C465 1.32 with sigma of 0.02 C712-N711 1.47 with sigma of 0.02 C56A-O57A 1.24 with sigma of 0.02 C10-C12 1.49 with sigma of 0.02 C354-N353 1.47 with sigma of 0.02 C130-N129 1.47 with sigma of 0.02 C48B-N47B 1.47 with sigma of 0.02 N34B-C35B 1.47 with sigma of 0.02 C49C-C48B 2.53 with sigma of 0.02 C248-C249 1.54 with sigma of 0.02 C248-N247 1.47 with sigma of 0.02 N247-C245 1.32 with sigma of 0.02 C238-C245 1.49 with sigma of 0.02 C15-N14 1.47 with sigma of 0.02 C83-C76 1.49 with sigma of 0.02 N311-C312 1.47 with sigma of 0.02 N701-C699 1.32 with sigma of 0.02 C675-C682 1.49 with sigma of 0.02 O883-C882 1.24 with sigma of 0.02 N867-C868 1.47 with sigma of 0.02 N830-C831 1.47 with sigma of 0.02 C814-N813 1.47 with sigma of 0.02 C848-N847 1.47 with sigma of 0.02 C838-C845 1.49 with sigma of 0.02 O764-C763 1.27 with sigma of 0.02 C29-C22 1.49 with sigma of 0.02 C702-C703 1.5 with sigma of 0.02 C154-N156 1.32 with sigma of 0.02 C510-O511 1.24 with sigma of 0.02 C483-O484 1.24 with sigma of 0.02 C455-O456 1.24 with sigma of 0.02 C438-C445 1.49 with sigma of 0.02 C93A-C1B 1.49 with sigma of 0.02 N57B-C55B 1.32 with sigma of 0.02 H33H-H33E 2.5 with sigma of 0.02 H44D-C45B 2.73 with sigma of 0.02 H33D-C333 2.18 with sigma of 0.02 H33F-C333 2.18 with sigma of 0.02 H53J-C536 2.06 with sigma of 0.02 H53C-C536 2.06 with sigma of 0.02 H53E-H53H 2.06 with sigma of 0.02 H74A-N740 3.16 with sigma of 0.01 H53C-C535 2.52 with sigma of 0.02 H95C-C949 3.03 with sigma of 0.02 N344-C342 1.32 with sigma of 0.02 C211-N213 1.32 with sigma of 0.02 C500-N502 1.32 with sigma of 0.02 C665-N667 1.32 with sigma of 0.02 C709-N711 1.32 with sigma of 0.02 N728-C726 1.32 with sigma of 0.02 N740-C738 1.32 with sigma of 0.02 N745-C743 1.32 with sigma of 0.02 C930-N932 1.32 with sigma of 0.02 C29A-O30A 1.24 with sigma of 0.02 C332-C337 1.53 with sigma of 0.02 C558-N560 1.32 with sigma of 0.02 C741-N740 1.47 with sigma of 0.02 C855-N857 1.32 with sigma of 0.02 C933-N932 1.47 with sigma of 0.02 N928-C929 1.47 with sigma of 0.02 H73A-H73F 3.51 with sigma of 0.02 H73A-C734 2.67 with sigma of 0.02 C943-H94C 2.8 with sigma of 0.02 H14B-N146 2.96 with sigma of 0.02 C211-C209 1.49 with sigma of 0.02 C855-O856 1.24 with sigma of 0.02 C963-C960 1.53 with sigma of 0.02 O4X-O764 2.6 with sigma of 0.01 S496-O499 \\sim S496-O497 \\sim S496-O498 with sigma of 0.02 S424-O427 \\sim S424-O425 \\sim S424-O426 with sigma of 0.02 S695-O698 \\sim S695-O696 \\sim S695-O697 with sigma of 0.02 S123-C121 \\sim S123-C117 with sigma of 0.02 S241-C239 \\sim S241-C235 with sigma of 0.02 S278-C276 \\sim S278-C272 with sigma of 0.02 S441-C435 \\sim S441-C439 with sigma of 0.02 S922-C920 \\sim S922-C916 with sigma of 0.02 S878-C872 \\sim S878-C876 with sigma of 0.02 S841-C835 \\sim S841-C839 with sigma of 0.02 S96A-C94A \\sim S96A-C90A with sigma of 0.02 S42A-C40A \\sim S42A-C36A with sigma of 0.02 S79-C73 \\sim S79-C77 with sigma of 0.02 Ca2-O2X \\sim Ca2-O1X \\sim Ca2-O3X \\sim Ca2-O4X \\sim Ca2-O6X \\sim Ca2-O5X with sigma of 0.02 Ca1-O14X \\sim Ca1-O296 \\sim Ca1-O13X \\sim Ca1-O827 \\sim Ca1-O15X \\sim Ca1-O17X \\sim Ca1-O16X with sigma of 0.02 Ca00-O18X \\sim Ca00-O19X \\sim Ca00-O23X \\sim Ca00-O226 \\sim Ca00-O22X \\sim Ca00-O21X \\sim Ca00- O20X \\sim Ca00-O898 with sigma of 0.02 Ca0A-O12X \\sim Ca0A-O8X \\sim Ca0A-O7X \\sim Ca0A-O765 \\sim Ca0A-O9X \\sim Ca0A-O11X \\sim Ca0A-O10X with sigma of 0.02 S321-O322 \\sim S321-O323 \\sim S321-O324 with sigma of 0.02 3. Restrained planarity C238, C239, N237, C240, S241, C234, C236, C235, C232, C231, N230 with sigma of 0.1 S79A, C78A, C77A, C76A, C71A, C73A, C74A, C83A, N68A with sigma of 0.1 S479, N475, C476, N467 with sigma of 0.1 C7, C9, C8, C6, N11, C10 with sigma of 0.1 C20A, C22A, N21A, C24A, C23A, S25A with sigma of 0.1 S922, C913, C919, N918, C917, C915, C921 with sigma of 0.1 C915, C921, C913, C912, C917, N918, C919, C920, S922, C926 with sigma of 0.1 S441, C431, C436, N430 with sigma of 0.1 C12A, C20A, C22A, C23A, C24A, N21A, S25A with sigma of 0.1 C865, O866, C863, C859, N864, C858 with sigma of 0.1 C823, C822, N830, C831 with sigma of 0.1 S278, C277, C276, C275, C271, C268, N274, N267, C270, C282 with sigma of 0.1 C56, N55, C54, C49, C50, N48 with sigma of 0.1 N112, C117, C113, C120, C122 with sigma of 0.1 C907, C906, C905, C902 with sigma of 0.1 C66A, C64A, O67A, N65A, C60A, C61A, C62A, C63A with sigma of 0.1 C120, C117, C113, S123, C122 with sigma of 0.1 C804, C805, C806, N810 with sigma of 0.1 C258, C259, C260, N264 with sigma of 0.1 C286, C285, N284, C290 with sigma of 0.1 C933, C938, N940, O939 with sigma of 0.1 C231, C232, C234, C235, C236, N237, C238, C239, S241, C240 with sigma of 0.1 S241, C234, C235, C236, C231, C232, N230, N237, C238, C239, C240 with sigma of 0.1 C706, C707, N708, C703, C704, C702, C709 with sigma of 0.1 S678, C676, C665, C672 with sigma of 0.1 C663, N664, C658, C661, C662 with sigma of 0.1 C621, C622, S624, C623, C618, C619, C614, C628 with sigma of 0.1 S441, C438, C445, C436, N430, C431 with sigma of 0.1 S479, C478, C476, N475, C473, C472, C471, C470, C468, N467 with sigma of 0.1 C488, C489, C495, C491, N492, C493, C494, S496, C500 with sigma of 0.1 C9B, N10B, C7B, C8B, C4B with sigma of 0.1 O484, C483, N485, C476 with sigma of 0.1 C877, C876, S878, C872 with sigma of 0.1 N58A, C56A, O57A, C54A with sigma of 0.1 N14A, O13A, C10A, C12A with sigma of 0.1 C652, C651, C653, N654 with sigma of 0.1 N684, C682, O683, C677 with sigma of 0.1 C707, C709, N711, O710 with sigma of 0.1 N708, C703, C707, C706, C704 with sigma of 0.1 C52A, C53A, C54A, N55A, C50A with sigma of 0.1 C149, C147, O150, N151 with sigma of 0.1 C405, C406, N410, C404 with sigma of 0.1 C39, C40, C46, N38 with sigma of 0.1 O84A, C83A, C76A, N85A with sigma of 0.1 C748, N750, O749, C746 with sigma of 0.1 O363, C362, N364, C359 with sigma of 0.1 C6A, N11A, C5A, C7A with sigma of 0.1 C292, C299, O300, N301 with sigma of 0.1 C756, C759, O760, N761 with sigma of 0.1 S695, C694, C693, C689 with sigma of 0.1 S895, C894, C893, C889 with sigma of 0.1 O132, C131, C130, N133 with sigma of 0.1 C56, N58, O57, C54 with sigma of 0.1 C157, C160, O161, N162 with sigma of 0.1 C2A, O3A, C1A, N4A with sigma of 0.1 C500, O501, N502, C493 with sigma of 0.1 C409, C411, O412, N413 with sigma of 0.1 C414, C419, C415, N413 with sigma of 0.1 C828, O829, N830, C821 with sigma of 0.1 N740, C738, O739, C733 with sigma of 0.1 C952, O953, C946, N954 with sigma of 0.1 N156, C154, O155, C152 with sigma of 0.1 C66, N68, O67, C64 with sigma of 0.1 C602, O62, N603, C600 with sigma of 0.1 C83, N85, O84, C76 with sigma of 0.1 O30, C29, N31, C22 with sigma of 0.1 C46, N48, O47, C39 with sigma of 0.1 C41A, S42A, C36A, C40A with sigma of 0.1 C45B, O46B, N47B, C43B with sigma of 0.1 O958, C957, C955, N959 with sigma of 0.1 C882, O883, N884, C875 with sigma of 0.1 C428, C421, N420, C422 with sigma of 0.1 C459, C460, C458, N464 with sigma of 0.1 N230, C228, C221, O229 with sigma of 0.1 C110, O111, C106, N112 with sigma of 0.1 O13, C12, C10, N14 with sigma of 0.1 O256, C255, C253, N257 with sigma of 0.1 N854, C849, C850, C848 with sigma of 0.1 C455, O456, N457, C453 with sigma of 0.1 C95, C90, S96, C94 with sigma of 0.1 O343, C340, C342, N344 with sigma of 0.1 C354, C356, N358, O357 with sigma of 0.1 C450, C449, N454, C448 with sigma of 0.1 C76, C83, N75, C77 with sigma of 0.1 N430, C428, O429, C421 with sigma of 0.1 N203, C201, O202, C200 with sigma of 0.1 C649, C648, C650, N654 with sigma of 0.1 N353, C351, O352, C345 with sigma of 0.1 C638, O646, C645, N647 with sigma of 0.1 C655, N657, O656, C653 with sigma of 0.1 O47A, C46A, N48A, C39A with sigma of 0.1 N555, C553, O554, C547 with sigma of 0.1 C309, O310, N311, C307 with sigma of 0.1 N68, C69, C70, C74 with sigma of 0.1 O128, C127, N129, C120 with sigma of 0.1 N31, C32, C37, C33 with sigma of 0.1 C682, C675, C676, N674 with sigma of 0.1 N867, C868, C869, C873 with sigma of 0.1 4. Rigid bond restraints C46, N48 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 O47, C46 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints C513 \\sim C514: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C252 \\sim C251: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C249 \\sim C250: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C401 \\sim N403: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C530 \\sim N529: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S321 \\sim O324: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C83 \\sim O84: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N133 \\sim C134: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S159 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N257 \\sim C258: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N512 \\sim C510: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O511 \\sim C510: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C508 \\sim C510: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C259 \\sim C258: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O528 \\sim C527: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N529 \\sim C527: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C520 \\sim C527: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O727 \\sim C726: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N728 \\sim C726: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C819 \\sim C814: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C811 \\sim N813: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O731 \\sim C730: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N732 \\sim C730: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C729 \\sim C730: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O481 \\sim O480: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O482 \\sim O480: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N502 \\sim C503: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S479 \\sim O480: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C299 \\sim N301: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C302 \\sim N301: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C253 \\sim C255: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C319 \\sim C320: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C347 \\sim C346: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S722 \\sim O725: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C636 \\sim N637: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C605 \\sim C604: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N647 \\sim C648: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O683 \\sim C682: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S758 \\sim C757: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N403 \\sim C404: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O456 \\sim C455: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C558 \\sim N560: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C960 \\sim C961: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C828 \\sim N830: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C831 \\sim N830: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S722 \\sim O724: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O725 \\sim S722: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O723 \\sim S722: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C561 \\sim N560: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C561 \\sim C562: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C12 \\sim C10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C55B \\sim N57B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C58B \\sim N57B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C71A \\sim C70A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C72A \\sim C73A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S96 \\sim O98: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S96 \\sim O99: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S96 \\sim O97: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C66 \\sim N68: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C69 \\sim N68: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C144 \\sim N146: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N129 \\sim C130: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C131 \\sim C130: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C104 \\sim C103: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N102 \\sim C103: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S962 \\sim C961: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C961 \\sim S962: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 C800 \\sim S962: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 C893 \\sim C894: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 C32A \\sim N31A: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 N30B \\sim C28B: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 O29B \\sim C28B: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 C59 \\sim C60: within 0.9A with sigma of 0.02 and sigma for terminal atoms of 0.04 N129 \\sim C127: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C120 \\sim C127: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C48B \\sim C50B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N52B \\sim C50B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O51B \\sim C50B: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 O150 \\sim C149: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 N58 \\sim C59: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 C70A \\sim C69A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C74A \\sim C69A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 S60B \\sim C1A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C2A \\sim C1A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C29A \\sim N31A: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 C51C \\sim C50C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C49B \\sim C49C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N247 \\sim C248: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 O656 \\sim C655: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 N657 \\sim C655: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 O666 \\sim C665: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 N667 \\sim C665: within 0.85A with sigma of 0.02 and sigma for terminal atoms of 0.04 C859 \\sim C858: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N857 \\sim C858: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C53) = Uanis(C54) = Uanis(N55) = Uanis(C50) = Uanis(C51) = Uanis(C52) Uanis(O225) = Uanis(O226) Uanis(O323) = Uanis(O322) Uanis(C219) = Uanis(C222) = Uanis(C217) Uanis(C208) = Uanis(C209) = Uanis(N210) = Uanis(C205) = Uanis(C206) = Uanis(C207) Uanis(C259) = Uanis(N264) = Uanis(C263) = Uanis(C262) = Uanis(C261) = Uanis(C260) Uanis(C276) = Uanis(C277) = Uanis(C273) Uanis(N274) = Uanis(C273) = Uanis(C277) = Uanis(C276) Uanis(C271) = Uanis(C270) Uanis(C305) = Uanis(C304) Uanis(O44) = Uanis(O45) Uanis(C299) = Uanis(C302) Uanis(O330) = Uanis(C329) Uanis(C200) = Uanis(C201) Uanis(C508) = Uanis(C505) Uanis(C289) = Uanis(C294) Uanis(C518) = Uanis(C517) Uanis(C418) = Uanis(C417) Uanis(O498) = Uanis(O499) Uanis(C113) = Uanis(C114) = Uanis(C115) = Uanis(C116) = Uanis(C117) = Uanis(C118) = Uanis(N119) = Uanis(C120) = Uanis(C121) = Uanis(C122) Uanis(C90) = Uanis(C89) Uanis(C462) = Uanis(C463) Uanis(C468) = Uanis(C471) Uanis(O723) = Uanis(O724) Uanis(O843) = Uanis(O844) Uanis(C468) = Uanis(C470) Uanis(C689) = Uanis(C688) = Uanis(C687) = Uanis(C686) = Uanis(C685) = Uanis(C690) = Uanis(N691) = Uanis(C692) = Uanis(C693) = Uanis(C694) Uanis(C676) = Uanis(C675) = Uanis(N674) = Uanis(C673) = Uanis(C672) = Uanis(C677) = Uanis(C671) = Uanis(C670) = Uanis(C669) = Uanis(C668) Uanis(C720) = Uanis(C719) = Uanis(N718) = Uanis(C717) = Uanis(C716) = Uanis(C721) = Uanis(C715) = Uanis(C714) = Uanis(C713) = Uanis(C712) Uanis(C916) = Uanis(C921) = Uanis(C920) = Uanis(C919) = Uanis(N918) = Uanis(C917) = Uanis(C912) = Uanis(C913) = Uanis(C914) = Uanis(C915) Uanis(N55A) = Uanis(C54A) = Uanis(C53A) = Uanis(C52A) = Uanis(C51A) = Uanis(C50A) Uanis(C7B) = Uanis(C6B) = Uanis(C5B) = Uanis(N10B) = Uanis(C9B) = Uanis(C8B) Uanis(C37A) = Uanis(N38A) = Uanis(C39A) = Uanis(C40A) = Uanis(C41A) = Uanis(C36A) = Uanis(C35A) = Uanis(C34A) = Uanis(C33A) = Uanis(C32A) Uanis(N11) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(C6) Uanis(O442) = Uanis(O443) = Uanis(O444) Uanis(C653) = Uanis(N654) = Uanis(C652) = Uanis(C649) = Uanis(C650) = Uanis(C651) Uanis(C356) = Uanis(C354) Uiso(C138) = Uiso(C136) Uanis(C950) = Uanis(C949) Uanis(C558) = Uanis(C556) Uanis(C508) = Uanis(C510) Uanis(C729) = Uanis(C730) Uanis(C520) = Uanis(C527) 6. Rigid body (RIGU) restrains C24, C23, C22, N21, C20, C19, C18, C17, C16, C15 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C36, C37, C32, C33, C34, C35, C41, C40, C39, N38 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C238, C239, C240, C235, C236, N237, C231, C232, C233, C234 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C2B, C320, C319, C317, C316, N318, C315, C314, C313, C312 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C288, C287, C286, C285, C290, C289, C293, C292, C294, N291 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C74, C69, C70, C71, C72, C73, C78, C77, C76, N75 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C87, C86, C91, C90, C89, C88, N92, C95, C94, C93 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C115, C114, C113, C118, C117, C116, C122, C121, C120, N119 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C518, C517, C522, C521, C520, N519, C513, C514, C515, C516 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C491, C490, N492, C493, C494, C495, C489, C488, C487, C486 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O501, C500 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N509, C504, C505, C506, C507, C508 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O497, O499, O498 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N4, C2, O3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N14, C12, O13 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N38, C39, C40, C41, C36, C37, C32, C33, C34, C35 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C122, S123 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N327, C328, C329, N331, O330 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C127, O128, N129 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C205, N210, C209, C208, C207, C206 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O426, O425, O427 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N420, C421, C422, C423, C418, C417, C416, C415, C414, C419 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O427, S424, O425, O426 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N413, C411, O412 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C409, N410, C405, C406, C407, C408 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O480, O481, O482 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O482, S479, O480, O481 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C439, C440, C435, C434, C433, C432, C431, C436, N437, C438 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C428, O429, N430 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C445, N447, C448, O446 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C449, N454, C453, C452, C451, C450 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C458, N457 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O456, C455, N457 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O67, C66, N68 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C460, C459, N464 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O402, C401, N403, C400 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C404, N403, C401, O402, C400 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N532, C531, O533, C530 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C477, C478, C472, C471, C470, C469, C468, C473, N475, C476 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S496, C495 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C508, N509, C504, C505, C506, C507 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O27B, S24B, O26B, O25B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N31, C29, O30 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N718, C719, C720, C721, C716, C717, C712, C713, C714, C715 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O727, C726, N728 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C703, C704, C705, C706, C707, N708 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C687, C686, C685, C690, C689, C688, C694, C693, C692, N691 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O700, C699, N701, C702 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O683, C682, N684 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C675, C676, C677, C672, C673, N674, C668, C669, C670, C671 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C658, N657, C655, O656, C652, C653, N654, C649, C650, C651 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C663, C662, C661, C660, C659, N664 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C638, N637, C639, C640, C635, C636, C631, C632, C633, C634 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C648, N647 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C616, C615, C614, C619, C618, C617, C622, C621, N620, C623 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N630, C628, O629 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C607, N606, C605, C610, C609, C608 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O696, S695, O698, O697 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C250, C249, N254, C253, C252, C251 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C729, O731, C730 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O62, C602, C600, N603, C604 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O927, N928, C926 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O900, C899, N901 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O883, C882, N884 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C877, C876, C875, N874, C873, C868, C869, C870, C871, C872 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O866, C865, N867 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C852, C853, N854, C849, C850, C851 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C838, C839, C840, C835, C836, N837, C831, C832, C833, C834 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C822, C821, N820, C819, C818, C823, C817, C816, C815, C814 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C801, C800 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C859, N864, C863, C862, C861, C860 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C805, N810, C809, C808, C807, C806 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C16B, C15B, C14B, C19B, C18B, C17B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O12B, C11B, N13B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C9B, C8B, C7B, C6B, C5B, N10B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C7, C6, N11, C10, C9, C8 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N92A, C93A, C94A, C95A, C90A, C91A, C86A, C87A, C88A, C89A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C71A, C70A, C69A, C74A, C73A, C72A, C78A, C77A, C76A, N75A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O67A, C66A, N68A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C63A, C64A, N65A, C60A, C61A, C62A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C41A, C40A, C39A, N38A, C37A, C36A, C35A, C34A, C33A, C32A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O47A, C46A, N48A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C22A, C23A, C24A, C19A, C20A, N21A, C15A, C16A, C17A, C18A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N11A, C10A, C9A, C8A, C7A, C6A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O3A, C2A, C1A, N4A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C431, C432, C433, C434, C435, C436, N437, C438, C439, C440 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C214, C215, C217, C216, C218, C219, N220, C221, C222, C223 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N11, C10, C9, C8, C7, C6 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O10X, O9X, O8X, O7X with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O81, O82, O80 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N358, C359 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C356, C354, N353 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C142, C144, O145 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O140, C139, N141, C134 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C152, O155, N156, C154 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C157, C163 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N532, C534, C539 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C733, C738, O739 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O744, C743, N745, C741 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C941, C943, O944, N945 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N928, C926, O927 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C955, C957, N959, O958 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N230, C228, O229 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C272, C277, C276, C275, N274, C273, C268, C269, C270, C271 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61, C60, N65, C64, C63, C62 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C845, O846 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C848, N847 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C299, N301, C302 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N3B, C1B, O2B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N58A, C56A, O57A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O540, C534, C539, N541 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O246, C245, N247 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C611, O612, N613 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N327, C325, O326 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O829, C828, N830 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N740, C741, C743 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C941, N940 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C907, N908, C903, C904, C905, C906 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N203, C204 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C892, C899, O900, N901 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O26, S25, O27, O28 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C894, C893, C892, N891, C890, C889, C888, C887, C886, C885 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O924, S922, O923, O925 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C6B, C5B, N10B, C9B, C8B, C7B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N30B, C31B, C32B, O33B, N34B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N34B, C35B, C40B, N42B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N58, C59, C60 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C104, C103, N102 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O81A, S79A, O82A, O80A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S722, O725, O724, O723 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S159, C1, C2, O3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O82, O80, O81 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O125, O124, O126 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O98, O97, O99 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C651, C650, C649, N654, C653, C652 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N745, C746, C748, O749, N750 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O744, C743 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N755, O753, C754, C751 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S60B, C1A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N57B, C58B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C53B, C55B, O56B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O46B, C45B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N47B, C48B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C43B, N42B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N133, C134, C139 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O150, C149, N151 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C938, O939 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N932, C933 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C946, C952 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C929, C930, O931 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C957, C955 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C356, C354 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N344, C342 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O352, C351 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C544, N546 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C463, C465 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C534, C535 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C562, C561 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O338, C337 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C149, C147 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C340, N339 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C144, N146 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C550, C549 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N546, C547, C548 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C734, C735 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C736, C735, C737 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C36B, C37B, C39B, C38B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C53B, C54B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C756, C759 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C139, C134 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C333, C334 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N146, C144 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C265, N267 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C346, C347 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C349, C348 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N339, C337 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C345, C346 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N745, C746 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N403, C404 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N560, C561 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C103, N102 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C404, N403 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C314, C313, C312, C317, C316, C315, N318, C319, C320, C2B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C401, N403 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C49, N48, C46 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N254, C252 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N257, C258 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O300, C299 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N284, C282, O283 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O330, N331 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O310, C309 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O57, C56 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, N65, C64 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N85, C83 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N105, C106 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O111, C110, N112 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O132, C131 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O101, C100 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O511, C510 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O528, C527 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C530, N529 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O528, N529 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O13, C12 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N105, C108 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C476, N475 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O456, C455 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S321, O324 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O700, C699 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O731, C730 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N85A, C83A, O84A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C83, O84 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N502, C503 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C946, C952, O953 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O559, C558 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O30, C29 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N133, C134 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S159, C1 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O727, C726 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C934, C253, C255 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N257, C255 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O256, C255 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C259, C258 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S479, O480 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C299, N301 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C302, N301 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7. Others Fixed U11: C491(0.090392) Fixed U12: C491(-0.024408) Fixed U13: C491(0.016475) Fixed U22: C491(0.072403) Fixed U23: C491(0.001045) Fixed U33: C491(0.14241) Fixed Uiso: C147(0.23) N364(0.22) C44B(0.204) C553(0.2) C336(0.1615) C334(0.2) N63B(0.25) C39B(0.13) C37B(0.13) C736(0.17) C335(0.21581) 8.a Ternary CH refined with riding coordinates: C157(H157), C534(H534), C152(H152), C354(H354), C933(H933), C134(H134), C960(H960), C43B(H43B), C935(H935), C340(H340), C542(H542), C946(H946), C359(H359), C751(H751), C147(H147), C345(H345), C58B(H58B), C756(H756), C536(H536), C741(H741), C556(H556), C136(H136), C35B(H35G), C733(H733), C941(H941), C955(H955), C334(H334), C142(H142), C332(H332), C53B(H53K), C48B(H48B), C746(H746), C547(H547), C37B(H37B), C561(H561), C735(H735) 8.b Secondary CH2 refined with riding coordinates: C204(H20A,H20B), C503(H50A,H50B), C49(H49G,H49H), C948(H94A,H94B), C4B(H4BA, H4BB), C858(H85A,H85B), C950(H95A,H95B), C902(H90A,H90B), C702(H70B,H70C), C1(H1A,H1B), C535(H53A,H53B), C31B(H31B,H31C), C934(H93A,H93B), C458(H45A, H45B), C762(H76A,H76B), C51C(H51A,H51B), C59B(H59A,H59B), C947(H94F,H94G), C248(H24A,H24B), C848(H84A,H84B), C200(H20C,H20D), C757(H75D,H75E), C929(H92A, H92B), C551(H55A,H55B), C130(H13E,H13F), C1A(H1AA,H1AB), C49B(H49A,H49B), C49A(H49C,H49D), C103(H10A,H10B), C59(H59E,H59F), C734(H73D,H73E), C5(H5A,H5B), C961(H96A,H96B), C949(H94H,H94I), C658(H65A,H65B), C302(H30A,H30B), C600(H60A, H60B), C550(H55F,H55G), C604(H60C,H60D), C804(H80A,H80B), C360(H36A,H36B), C562(H56A,H56B), C258(H25A,H25B), C346(H34A,H34B), C333(H33A,H33B), C404(H40A, H40B), C729(H72B,H72C), C530(H53F,H53G), C59A(H59C,H59D), C5A(H5AA,H5AB), C800(H80C,H80D), C348(H34C,H34D), C347(H34E,H34F), C548(H54D,H54E), C448(H44A, H44B), C50C(H50C,H50D), C400(H40C,H40D), C163(H16C,H16D), C648(H64A,H64B), C49C(H49E,H49F), C135(H13J,H13K), C36B(H36C,H36D), C349(H34J,H34K), C549(H54F, H54G) 8.c Aromatic/amide H refined with riding coordinates: C893(H893), C888(H888), C887(H887), C886(H886), N512(H512), C862(H862), C861(H861), C860(H860), C507(H507), C506(H506), C505(H505), N112(H112), N813(H813), N3B(H3B), N301(H301), N327(H327), C222(H222), C215(H215), C217(H217), C216(H216), C23(H23), C16(H16), C17(H17), C18(H18), N68(H68), C276(H276), C271(H271), C270(H270), C269(H269), N954(H954), N541(H541), C107(H107), C108(H108), C109(H109), N257(H257), N928(H928), N867(H867), C208(H208), C207(H207), C206(H206), N353(H353), N529(H529), N728(H728), N884(H884), N457(H457), N156(H156), N830(H830), N755(H755), C494(H494), C487(H487), C488(H488), C489(H489), C706(H706), C705(H705), C704(H704), N230(H230), N803(H803), N932(H932), C232(H232), C233(H233), C234(H234), C239(H239), N85A(H85C), N732(H732), N761(H761), N467(H467), C832(H832), C833(H833), C834(H834), C839(H839), C40(H40), C33(H33), C34(H34), C35(H35), N68A(H68A), N52B(H52B), N339(H339), N4A(H4A), N30B(H30C), N430(H430), C306(H306), C305(H305), C304(H304), N85(H85), N31A(H31A), N857(H857), N267(H267), N532(H532), C286(H286), C287(H287), C288(H288), C293(H293), N58A(H58A), C662(H662), C661(H661), C660(H660), C807(H807), C806(H806), C808(H808), C9A(H9A), C8A(H8A), C7A(H7A), N555(H555), N4(H4), N358(H358), N560(H560), C9(H9), C8(H8), C7(H7), C94A(H94J), C87A(H87A), C88A(H88A), C89A(H89A), N151(H151), N57B(H57B), C250(H250), C252(H252), C251(H251), C462(H462), C461(H461), C460(H460), N213(H213), N701(H701), N711(H711), N13B(H13B), C22B(H22B), C15B(H15B), C16B(H16B), C17B(H17B), N502(H502), C815(H815), C816(H816), C817(H817), C822(H822), N413(H413), N247(H247), N613(H613), N48(H48), N750(H750), N311(H311), N146(H146), N133(H133), N34B(H34L), C315(H315), C314(H314), C313(H313), C320(H320), C876(H876), C869(H869), C870(H870), C871(H871), N740(H740), N344(H344), N141(H141), C920(H920), C913(H913), C914(H914), C915(H915), N647(H647), C63A(H63A), C62A(H62A), C61A(H61A), C262(H262), C261(H261), C260(H260), N48A(H48A), N630(H630), C693(H693), C688(H688), C687(H687), C686(H686), N546(H546), N901(H901), C639(H639), C634(H634), C633(H633), C632(H632), N959(H959), N203(H203), N47B(H47B), C720(H720), C715(H715), C714(H714), C713(H713), C469(H469), C470(H470), C471(H471), C477(H477), C906(H906), C905(H905), C904(H904), C608(H608), C609(H609), C610(H610), C521(H521), C514(H514), C515(H515), C516(H516), C452(H452), C451(H451), C450(H450), N14(H14), N284(H284), C8B(H8B), C7B(H7B), C6B(H6B), N403(H403), N58(H58), N745(H745), N940(H940), N42B(H42B), C408(H408), C407(H407), C406(H406), C121(H121), C114(H114), C115(H115), C116(H116), N102(H102), N129(H129), N447(H447), N331(H331), C622(H622), C615(H615), C616(H616), C617(H617), N911(H911), N667(H667), N485(H485), N945(H945), N684(H684), C51(H51), C53(H53), C52(H52), C851(H851), C850(H850), C852(H852), C676(H676), C669(H669), C670(H670), C671(H671), C89(H89), C88(H88), C87(H87), C94(H94), C72A(H72A), C71A(H71A), C70A(H70A), C77A(H77A), N847(H847), C77(H77), C72(H72), C71(H71), C70(H70), N657(H657), N31(H31), N14A(H14A), N965(H965), C16A(H16A), C17A(H17A), C18A(H18A), C23A(H23A), C415(H415), C416(H416), C417(H417), C422(H422), C652(H652), C651(H651), C650(H650), C63(H63), C62(H62), C61(H61), C51A(H51C), C53A(H53L), C52A(H52E), C40A(H40E), C33A(H33I), C34A(H34M), C35A(H35H), N566(H566), C439(H439), C434(H434), C433(H433), C432(H432) 8.d Fitted hexagon refined as free rotating group: N864(C863,C862,C861,C860,C859), C504(N509,C508,C507,C506,C505), N105(C106, C107,C108,C109,C104), N210(C209,C208,C207,C206,C205), C706(C705,C704,C703,N708, C707), C303(N308,C307,C306,C305,C304), C662(C661,C660,C659,N664,C663), C807(C806,C805,N810,C809,C808), C10A(C9A,C8A,C7A,C6A,N11A), C10(C9,C8,C7,C6, N11), C250(C249,N254,C253,C252,C251), N464(C463,C462,C461,C460,C459), C64A(C63A,C62A,C61A,C60A,N65A), C262(C261,C260,C259,N264,C263), N908(C907,C906, C905,C904,C903), N606(C607,C608,C609,C610,C605), C449(N454,C453,C452,C451, C450), N10B(C9B,C8B,C7B,C6B,C5B), C405(N410,C409,C408,C407,C406), C51(C50,N55, C54,C53,C52), C851(C850,C849,N854,C853,C852), C652(C651,C650,C649,N654,C653), C64(C63,C62,C61,C60,N65), C51A(C50A,N55A,C54A,C53A,C52A) 8.e Naphthalene refined as free rotating group: C894(C893,C892,N891,C890,C889,C888,C887,C886,C885), N220(C221,C222,C223,C218, C219,C214,C215,C217,C216), N21(C22,C23,C24,C19,C20,C15,C16,C17,C18), C277(C276, C275,N274,C273,C272,C271,C270,C269,C268), N492(C493,C494,C495,C490,C491,C486, C487,C488,C489), C231(C232,C233,C234,C235,C236,N237,C238,C239,C240), C831(C832, C833,C834,C835,C836,N837,C838,C839,C840), N38(C39,C40,C41,C36,C37,C32,C33,C34, C35), C285(C286,C287,C288,C289,C290,N291,C292,C293,C294), N92A(C93A,C94A,C95A, C90A,C91A,C86A,C87A,C88A,C89A), N20B(C21B,C22B,C23B,C18B,C19B,C14B,C15B,C16B, C17B), C814(C815,C816,C817,C818,C819,N820,C821,C822,C823), C315(C314,C313,C312, C317,C316,C2B,C320,C319,N318), N874(C875,C876,C877,C872,C873,C868,C869,C870, C871), N918(C919,C920,C921,C916,C917,C912,C913,C914,C915), C694(C693,C692,N691, C690,C689,C688,C687,C686,C685), C640(C639,C638,N637,C636,C635,C634,C633,C632, C631), C721(C720,C719,N718,C717,C716,C715,C714,C713,C712), C468(C469,C470,C471, C472,C473,N475,C476,C477,C478), N519(C520,C521,C522,C517,C518,C513,C514,C515, C516), N119(C120,C121,C122,C117,C118,C113,C114,C115,C116), N620(C621,C622,C623, C618,C619,C614,C615,C616,C617), N674(C675,C676,C677,C672,C673,C668,C669,C670, C671), C89(C88,C87,C86,C91,C90,C95,C94,C93,N92), C72A(C71A,C70A,C69A,C74A,C73A, C78A,C77A,C76A,N75A), C78(C77,C76,N75,C74,C73,C72,C71,C70,C69), C15A(C16A,C17A, C18A,C19A,C20A,N21A,C22A,C23A,C24A), C414(C415,C416,C417,C418,C419,N420,C421, C422,C423), N38A(C39A,C40A,C41A,C36A,C37A,C32A,C33A,C34A,C35A), C440(C439,C438, N437,C436,C435,C434,C433,C432,C431) 8.f Idealised Me refined as rotating group: N951(H95C,H95D,H95E), C538(H53C,H53D,H53E), C942(H94C,H94D,H94E), C138(H13A, H13C,H13D), C937(H93C,H93D,H93E), C143(H14B,H14C,H14D), C752(H75A,H75B,H75C), C936(H93F,H93G,H93H), C355(H35A,H35B,H35C), N552(H55C,H55D,H55E), C737(H73A, H73B,H73C), C54B(H54H,H54I,H54J), C543(H54A,H54B,H54C), C44B(H44C,H44D,H44E), N52C(H52A,H52C,H52D), C537(H53H,H53I,H53J), C557(H55H,H55I,H55J), C336(H33C, H33D,H33E), C956(H95F,H95G,H95H), C341(H34G,H34H,H34I), C137(H13G,H13H,H13I), C38B(H38A,H38B,H38C), C153(H15A,H15C,H15D), N350(H35D,H35E,H35F), C742(H74A, H74B,H74C), C39B(H39A,H39B,H39C), C736(H73F,H73G,H73H), C335(H33F,H33G,H33H) ; _shelx_res_file ; TITL c4race_w1_ in P1 #1 c4race_w1__sq.res created by SHELXL-2018/3 at 13:40:22 on 09-Jun-2020 REM Best SHELXD solution FINAL CC 69.25 REM Fragments: 59 49 36 33 32 28 27 26 24 21 20 19 17 15 13 13 12 12 11 11 11 REM reset to P1 #1 CELL 0.97625 26.638659 28.695839 36.195804 84.2308 71.4323 87.0315 ZERR 6 0.000945 0.000576 0.001208 0.0022 0.0031 0.0022 LATT -1 SFAC C H Ca N O S DISP C 0.008 0.003 26.077 DISP Ca 0.3305 0.5747 3349.6257 DISP H -0 0 0.6364 DISP N 0.0136 0.0067 48.4139 DISP O 0.023 0.012 83.732 DISP S 0.198 0.232 1418.3 UNIT 616 532 4 154 211 36 DFIX 1.54 C934 C933 DFIX 1.54 C937 C935 DFIX 1.47 N14 C15 DFIX 1.53 C530 C531 DFIX 1.24 C930 O931 DFIX 1.49 S441 O442 DFIX 1.49 O43A S42A DFIX 1.49 S42A O45A DFIX 1.49 O879 S878 DFIX 1.49 S878 O880 DFIX 1.24 O46B C45B DFIX 1.53 N42B C43B DFIX 1.53 C43B C44B DFIX 1.53 C933 C938 DFIX 1.49 O243 S241 DFIX 1.54 C800 C801 DFIX 1.54 C943 C941 DFIX 1.54 C200 C201 DFIX 1.49 O125 S123 DFIX 1.53 C955 C957 DFIX 1.53 C31B C32B DFIX 1.54 C360 C359 DFIX 1.24 C201 O202 DFIX 1.49 S695 O697 DFIX 1.49 S695 O696 DFIX 1.49 S878 O881 DFIX 1.32 C40B N42B DFIX 1.54 C949 C948 DFIX 1.54 C946 C947 DFIX 1.54 C941 C942 DFIX 1.54 C950 C949 DFIX 1.53 C733 C738 DFIX 1.53 C149 C147 DFIX 1.53 C154 C152 DFIX 1.53 C351 C345 DFIX 1.32 C553 N555 DFIX 1.53 C130 C131 DFIX 1.54 C534 C535 DFIX 1.54 C536 C538 DFIX 1.54 C536 C537 DFIX 1.54 C535 C536 DFIX 1.32 C602 N603 DFIX 1.53 C76 C83 DFIX 1.24 C759 O760 DFIX 1.32 N613 C611 DFIX 1.53 C46 C39 DFIX 1.49 S678 O680 DFIX 1.24 O62 C602 DFIX 1.24 C144 O145 DFIX 1.54 C143 C142 DFIX 1.47 C142 N141 DFIX 1.47 N133 C134 DFIX 1.49 S123 O124 DFIX 1.54 C346 C347 DFIX 1.24 O554 C553 DFIX 1.47 N257 C258 DFIX 1.54 C556 C557 DFIX 1.24 C445 O446 DFIX 1.47 C685 N684 DFIX 1.32 N447 C445 DFIX 1.54 C12A C10A DFIX 1.49 S624 O625 DFIX 1.49 S123 O126 DFIX 1.49 S96 O97 DFIX 1.47 N959 C960 DFIX 1.24 C245 O246 DFIX 1.49 S321 O323 DFIX 1.49 C448 N447 DFIX 1.54 C449 C448 DFIX 1.4 C432 C431 DFIX 1.47 N52B C53B DFIX 1.54 C54B C53B DFIX 1.54 C709 C707 DFIX 1.47 N58 C59 DFIX 1.49 O281 S278 DFIX 1.4 C63 C62 DFIX 1.4 N65 C60 DFIX 1.54 C59 C60 DFIX 1.8 C600 S758 DFIX 1.47 C332 N331 DFIX 1.24 C149 O150 DFIX 1.32 N151 C149 DFIX 1.54 C746 C747 DFIX 1.47 C941 N940 DFIX 1.54 C49B C48B DFIX 1.8 C59B S60B DFIX 1.4 C64 N65 DFIX 1.49 O99 S96 DFIX 1.4 C61 C60 DFIX 1.49 S841 O844 DFIX 1.49 S479 O482 DFIX 1.49 S479 O480 DFIX 1.49 S42A O44A DFIX 1.54 C83A C76A DFIX 1.49 O26 S25 DFIX 1.49 S25 O27 DFIX 1.49 O28 S25 DFIX 1.49 S96 O98 DFIX 1.53 C748 C746 DFIX 1.4 C653 C652 DFIX 1.47 N48A C49A DFIX 1.54 C510 C508 DFIX 1.47 N657 C658 DFIX 1.54 C334 C333 DFIX 1.54 C333 C332 DFIX 1.53 C142 C144 DFIX 1.49 S922 O923 DFIX 1.49 O925 S922 DFIX 1.49 O924 S922 DFIX 1.24 O101 C100 DFIX 1.24 O84 C83 DFIX 1.54 C137 C136 DFIX 1.47 C147 N146 DFIX 1.54 C58B C59B DFIX 1.24 C325 O326 DFIX 1.24 C828 O829 DFIX 1.54 C828 C821 DFIX 1.49 S42 O44 DFIX 1.49 S42 O43 DFIX 1.49 S42 O45 DFIX 1.54 C734 C733 DFIX 1.24 C12 O13 DFIX 1.54 C401 C400 DFIX 1.24 C401 O402 DFIX 1.32 C401 N403 DFIX 1.32 N102 C100 DFIX 1.53 C558 C556 DFIX 1.54 C542 C543 DFIX 1.32 C83A N85A DFIX 1.24 O84A C83A DFIX 1.54 C665 C663 DFIX 1.43 N31 C32 DFIX 1.43 N267 C268 DFIX 1.47 N57B C58B DFIX 1.54 C152 C153 DFIX 1.54 C362 C359 DFIX 1.54 C6 C5 DFIX 1.47 N4 C5 DFIX 1.54 C404 C405 DFIX 1.24 O866 C865 DFIX 1.54 C648 C649 DFIX 1.47 C645 N647 DFIX 1.54 C655 C653 DFIX 1.24 C655 O656 DFIX 1.54 C55B C53B DFIX 1.53 C754 C751 DFIX 1.24 C2 C1 DFIX 1.39 N38A C37A DFIX 1.54 C46A C39A DFIX 1.54 C1 C2 DFIX 1.53 C139 C134 DFIX 1.54 C135 C134 DFIX 1.24 C362 O363 DFIX 1.24 C282 O283 DFIX 1.54 C756 C757 DFIX 1.53 C946 C952 DFIX 1.24 C411 O412 DFIX 1.54 C551 C550 DFIX 1.47 C551 N552 DFIX 1.53 C759 C756 DFIX 1.53 C2A C1A DFIX 1.54 C135 C136 DFIX 1.24 C2A O3A DFIX 1.49 S24B O27B DFIX 1.49 O725 S722 DFIX 1.49 S24B O26B DFIX 1.49 S479 O481 DFIX 1.24 C926 O927 DFIX 1.49 O723 S722 DFIX 1.49 S722 O724 DFIX 1.24 O683 C682 DFIX 1.49 S79A O81A DFIX 2.4 O480 O482 DFIX 1.47 C738 N740 DFIX 1.53 C729 C730 DFIX 1.54 C561 C562 DFIX 1.47 N560 C561 DFIX 1.54 C138 C136 DFIX 1.24 O612 C611 DFIX 1.32 C28B N30B DFIX 2.32 O625 O627 DFIX 1.32 N58 C56 DFIX 1.32 C337 N339 DFIX 1.24 C963 O964 DFIX 1.24 O57 C56 DFIX 1.24 C428 O429 DFIX 1.32 C544 N546 DFIX 1.32 C801 N803 DFIX 1.54 C544 C542 DFIX 1.32 N63B C61B DFIX 1.32 N364 C362 DFIX 1.32 C56 N58 DFIX 1.53 C54 C56 DFIX 1.24 O739 C738 DFIX 1.24 C748 O749 DFIX 1.54 C547 C548 DFIX 1.54 C956 C955 DFIX 1.54 C36B C35B DFIX 1.49 O80A S79A DFIX 1.32 N133 C131 DFIX 1.54 C36B C37B DFIX 1.54 C348 C347 DFIX 1.54 C39B C37B DFIX 1.49 S321 O324 DFIX 1.54 C752 C751 DFIX 2.32 S441 O444 O444 O443 DFIX 1.49 S441 O443 DFIX 2.32 O442 O443 DFIX 2.32 O442 O444 DFIX 2.32 O45A O44A DFIX 2.32 O44A O43A DFIX 2.32 O923 O924 DFIX 2.32 O697 O696 DFIX 2.32 O81A O82A DFIX 1.47 N350 C349 DFIX 1.32 N684 C682 DFIX 1.32 N541 C539 DFIX 1.54 C349 C348 DFIX 1.54 C147 C148 DFIX 2.59 O444 C440 DFIX 2.59 O443 C440 DFIX 2.32 O443 O442 DFIX 1.49 O442 S441 DFIX 1.49 O443 S441 DFIX 1.54 C411 C409 DFIX 1.32 C411 N413 DFIX 1.32 C748 N750 DFIX 1.8 S60B C1A DFIX 1.32 C2A N4A DFIX 1.47 C5A N4A DFIX 2.58 C877 O879 DFIX 1.32 N647 C645 DFIX 1.32 C428 N430 DFIX 1.54 C763 C762 DFIX 1.53 C201 C200 DFIX 1.32 N203 C201 DFIX 1.32 C356 N358 DFIX 1.24 O212 C211 DFIX 1.32 N129 C127 DFIX 1.24 O30 C29 DFIX 1.47 N613 C614 DFIX 1.54 C157 C163 DFIX 1.24 C645 O646 DFIX 1.32 C952 N954 DFIX 1.54 C356 C354 DFIX 1.47 N85 C86 DFIX 1.32 N945 C943 DFIX 1.24 C46A O47A DFIX 1.32 C938 N940 DFIX 1.32 C282 N284 DFIX 1.47 N403 C404 DFIX 1.24 C743 O744 DFIX 1.54 C50A C49A DFIX 1.54 C553 C547 DFIX 1.47 N555 C556 DFIX 1.54 C947 C948 DFIX 1.47 N546 C547 DFIX 1.54 C934 C935 DFIX 1.54 C935 C936 DFIX 2.3 O3A N4A DFIX 2.78 C439 S441 DFIX 1.54 C258 C259 DFIX 2.58 O442 C440 DFIX 1.24 C938 O939 DFIX 1.49 O444 S441 DFIX 1.32 C882 N884 DFIX 1.47 N339 C340 DFIX 1.47 C902 N901 DFIX 1.47 N58A C59A DFIX 1.47 N327 C328 DFIX 1.54 C742 C741 DFIX 2.32 O99 O98 DFIX 2.32 O97 O98 DFIX 2.32 O97 O99 DFIX 2.32 O322 O323 DFIX 2.32 O322 O324 DFIX 2.32 O324 O323 DFIX 2.32 O679 O681 DFIX 2.32 O724 O723 DFIX 2.32 O681 O680 DFIX 2.32 O725 O724 DFIX 2.32 O45A O43A DFIX 1.32 C46A N48A DFIX 2.4 N38A C46A DFIX 2.32 O82A O80A DFIX 2.32 O82A O81A DFIX 2.32 O80A O81A DFIX 1.24 C909 O910 DFIX 1.24 C943 O944 DFIX 1.47 C729 N728 DFIX 2.7 C422 S424 DFIX 2.7 S424 C418 DFIX 1.32 N457 C455 DFIX 1.47 N457 C458 DFIX 1.54 C459 C458 DFIX 1.32 N311 C309 DFIX 1.32 C12 N14 DFIX 1.24 O62B C61B DFIX 1.32 N68 C66 DFIX 1.32 C45B N47B DFIX 1.47 C458 N457 DFIX 1.49 C76A C83A DFIX 1.49 C319 C325 DFIX 1.32 C325 N327 DFIX 2.59 C550 N552 DFIX 1.54 C737 C735 DFIX 1.54 C735 C737 DFIX 2.64 C736 C737 DFIX 1.54 C734 C735 DFIX 1.54 C736 C735 DFIX 1.32 C564 N566 DFIX 1.24 O565 C564 DFIX 1.54 C334 C335 DFIX 2.64 C336 C335 DFIX 1.32 C160 N162 DFIX 1.24 C160 O161 DFIX 2.51 C58B N63B DFIX 1.49 S441 O444 DFIX 1.49 O242 S241 DFIX 1.49 S241 O244 DFIX 2.32 O242 O244 DFIX 2.32 O244 O243 DFIX 1.54 C549 C550 DFIX 1.54 C548 C549 DFIX 2.55 C549 C551 DFIX 2.55 C549 C547 DFIX 1.47 C567 N566 DFIX 1.49 C66 C64 DFIX 1.49 C110 C106 DFIX 2.32 O44 O45 DFIX 2.42 N75 C83 DFIX 1.47 N203 C204 DFIX 1.24 O666 C665 DFIX 1.49 C855 C853 DFIX 1.49 C865 C863 DFIX 1.49 C21B C28B DFIX 1.53 C564 C561 DFIX 2.55 C359 N364 DFIX 1.32 C50B N52B DFIX 1.32 C299 N301 DFIX 1.32 C46 N48 DFIX 1.53 C929 C930 DFIX 1.54 C334 C336 DFIX 2.65 C36 S42 DFIX 1.54 C58B C61B DFIX 1.24 O629 C628 DFIX 1.32 N230 C228 DFIX 1.47 C4B N3B DFIX 1.54 C50C C49C DFIX 1.54 C50C C51C DFIX 1.49 C645 C638 DFIX 2.51 C645 C648 DFIX 1.53 C48B C50B DFIX 1.54 C345 C346 DFIX 1.47 C648 N647 DFIX 2.65 C448 C450 DFIX 1.47 N447 C448 DFIX 2.32 O881 O879 DFIX 2.32 O880 O881 DFIX 2.32 O880 O879 DFIX 2.65 O880 C877 DFIX 1.49 C29A C22A DFIX 1.24 C754 O753 DFIX 1.32 C12A N14A DFIX 1.53 C40B C35B DFIX 1.49 C10A C12A DFIX 1.32 N141 C139 DFIX 1.32 C127 N129 DFIX 1.49 C120 C127 DFIX 1.32 C144 N146 DFIX 1.47 N151 C152 DFIX 1.24 O953 C952 DFIX 2.71 C121 S123 DFIX 1.49 S695 O698 DFIX 1.49 O25B S24B DFIX 1.32 N657 C655 DFIX 1.47 N750 C751 DFIX 1.54 C49C C49B DFIX 1.47 C51C N52C DFIX 1.47 C32A N31A DFIX 1.32 C763 O764 DFIX 1.34 C759 N761 DFIX 1.32 O765 C763 DFIX 1.47 C302 N301 DFIX 1.32 N267 C265 DFIX 1.24 C309 O310 DFIX 1.32 C255 N257 DFIX 1.49 C699 C692 DFIX 1.47 N911 C912 DFIX 1.32 C628 N630 DFIX 1.49 C909 C907 DFIX 1.49 C682 C675 DFIX 1.49 C428 C421 DFIX 1.32 C865 N867 DFIX 1.49 C455 C453 DFIX 1.32 C845 N847 DFIX 1.47 N667 C668 DFIX 1.32 N467 C465 DFIX 1.47 C712 N711 DFIX 1.24 C56A O57A DFIX 1.49 C10 C12 DFIX 1.47 C354 N353 DFIX 1.47 C130 N129 DFIX 1.47 C48B N47B DFIX 1.47 N34B C35B DFIX 2.53 C49C C48B DFIX 1.54 C248 C249 DFIX 1.47 C248 N247 DFIX 1.32 N247 C245 DFIX 1.49 C238 C245 DFIX 1.47 C15 N14 DFIX 1.49 C83 C76 DFIX 1.47 N311 C312 DFIX 1.32 N701 C699 DFIX 1.49 C675 C682 DFIX 1.24 O883 C882 DFIX 1.47 N867 C868 DFIX 1.47 N830 C831 DFIX 1.47 C814 N813 DFIX 1.47 C848 N847 DFIX 1.49 C838 C845 DFIX 1.27 O764 C763 DFIX 1.49 C29 C22 DFIX 1.5 C702 C703 DFIX 1.32 C154 N156 DFIX 1.24 C510 O511 DFIX 1.24 C483 O484 DFIX 1.24 C455 O456 DFIX 1.49 C438 C445 DFIX 1.49 C93A C1B DFIX 1.32 N57B C55B DFIX 2.5 H33h H33e DFIX 2.73 H44d C45B DFIX 2.18 H33d C333 DFIX 2.18 H33f C333 DFIX 2.06 H53j C536 DFIX 2.06 H53c C536 DFIX 2.06 H53e H53h DFIX 3.16 0.01 H74a N740 DFIX 2.52 H53c C535 DFIX 3.03 H95c C949 DFIX 1.32 N344 C342 DFIX 1.32 C211 N213 DFIX 1.32 C500 N502 DFIX 1.32 C665 N667 DFIX 1.32 C709 N711 DFIX 1.32 N728 C726 DFIX 1.32 N740 C738 DFIX 1.32 N745 C743 DFIX 1.32 C930 N932 DFIX 1.24 C29A O30A DFIX 1.53 C332 C337 DFIX 1.32 C558 N560 DFIX 1.47 C741 N740 DFIX 1.32 C855 N857 DFIX 1.47 C933 N932 DFIX 1.47 N928 C929 DFIX 3.51 H73a H73f DFIX 2.67 H73a C734 DFIX 2.8 C943 H94c DFIX 2.96 H14b N146 DFIX 1.49 C211 C209 DFIX 1.24 C855 O856 DFIX 1.53 C963 C960 DFIX 2.6 0.01 O4X O764 SADI S496 O499 S496 O497 S496 O498 SADI S424 O427 S424 O425 S424 O426 SADI S695 O698 S695 O696 S695 O697 SADI S123 C121 S123 C117 SADI S241 C239 S241 C235 SADI S278 C276 S278 C272 SADI S441 C435 S441 C439 SADI S922 C920 S922 C916 SADI S878 C872 S878 C876 SADI S841 C835 S841 C839 SADI S96A C94A S96A C90A SADI S42A C40A S42A C36A SADI S79 C73 S79 C77 SADI Ca2 O2X Ca2 O1X Ca2 O3X Ca2 O4X Ca2 O6X Ca2 O5X SADI Ca1 O14X Ca1 O296 Ca1 O13X Ca1 O827 Ca1 O15X Ca1 O17X Ca1 O16X SADI Ca00 O18X Ca00 O19X Ca00 O23X Ca00 O226 Ca00 O22X Ca00 O21X Ca00 O20X = CA00 O898 SADI Ca0A O12X Ca0A O8X Ca0A O7X Ca0A O765 Ca0A O9X Ca0A O11X Ca0A O10X SADI S321 O322 S321 O323 S321 O324 FLAT C238 C239 N237 C240 S241 C234 C236 C235 C232 C231 N230 FLAT S79A C78A C77A C76A C71A C73A C74A C83A N68A FLAT S479 N475 C476 N467 FLAT C7 C9 C8 C6 N11 C10 FLAT C20A C22A N21A C24A C23A S25A FLAT S922 C913 C919 N918 C917 C915 C921 FLAT C915 C921 C913 C912 C917 N918 C919 C920 S922 C926 FLAT S441 C431 C436 N430 FLAT C12A C20A C22A C23A C24A N21A S25A FLAT C865 O866 C863 C859 N864 C858 FLAT C823 C822 N830 C831 FLAT S278 C277 C276 C275 C271 C268 N274 N267 C270 C282 FLAT C56 N55 C54 C49 C50 N48 FLAT N112 C117 C113 C120 C122 FLAT C907 C906 C905 C902 FLAT C66A C64A O67A N65A C60A C61A C62A C63A FLAT C120 C117 C113 S123 C122 FLAT C804 C805 C806 N810 FLAT C258 C259 C260 N264 FLAT C286 C285 N284 C290 FLAT C933 C938 N940 O939 FLAT C231 C232 C234 C235 C236 N237 C238 C239 S241 C240 FLAT S241 C234 C235 C236 C231 C232 N230 N237 C238 C239 C240 FLAT C706 C707 N708 C703 C704 C702 C709 FLAT S678 C676 C665 C672 FLAT C663 N664 C658 C661 C662 FLAT C621 C622 S624 C623 C618 C619 C614 C628 FLAT S441 C438 C445 C436 N430 C431 FLAT S479 C478 C476 N475 C473 C472 C471 C470 C468 N467 FLAT C488 C489 C495 C491 N492 C493 C494 S496 C500 FLAT C9B N10B C7B C8B C4B FLAT O484 C483 N485 C476 FLAT C877 C876 S878 C872 FLAT N58A C56A O57A C54A FLAT N14A O13A C10A C12A FLAT C652 C651 C653 N654 FLAT N684 C682 O683 C677 FLAT C707 C709 N711 O710 FLAT N708 C703 C707 C706 C704 FLAT C52A C53A C54A N55A C50A FLAT C149 C147 O150 N151 FLAT C405 C406 N410 C404 FLAT C39 C40 C46 N38 FLAT O84A C83A C76A N85A FLAT C748 N750 O749 C746 FLAT O363 C362 N364 C359 FLAT C6A N11A C5A C7A FLAT C292 C299 O300 N301 FLAT C756 C759 O760 N761 FLAT S695 C694 C693 C689 FLAT S895 C894 C893 C889 FLAT O132 C131 C130 N133 FLAT C56 N58 O57 C54 FLAT C157 C160 O161 N162 FLAT C2A O3A C1A N4A FLAT C500 O501 N502 C493 FLAT C409 C411 O412 N413 FLAT C414 C419 C415 N413 FLAT C828 O829 N830 C821 FLAT N740 C738 O739 C733 FLAT C952 O953 C946 N954 FLAT N156 C154 O155 C152 FLAT C66 N68 O67 C64 FLAT C602 O62 N603 C600 FLAT C83 N85 O84 C76 FLAT O30 C29 N31 C22 FLAT C46 N48 O47 C39 FLAT C41A S42A C36A C40A FLAT C45B O46B N47B C43B FLAT O958 C957 C955 N959 FLAT C882 O883 N884 C875 FLAT C428 C421 N420 C422 FLAT C459 C460 C458 N464 FLAT N230 C228 C221 O229 FLAT C110 O111 C106 N112 FLAT O13 C12 C10 N14 FLAT O256 C255 C253 N257 FLAT N854 C849 C850 C848 FLAT C455 O456 N457 C453 FLAT C95 C90 S96 C94 FLAT O343 C340 C342 N344 FLAT C354 C356 N358 O357 FLAT C450 C449 N454 C448 FLAT C76 C83 N75 C77 FLAT N430 C428 O429 C421 FLAT N203 C201 O202 C200 FLAT C649 C648 C650 N654 FLAT N353 C351 O352 C345 FLAT C638 O646 C645 N647 FLAT C655 N657 O656 C653 FLAT O47A C46A N48A C39A FLAT N555 C553 O554 C547 FLAT C309 O310 N311 C307 FLAT N68 C69 C70 C74 FLAT O128 C127 N129 C120 FLAT N31 C32 C37 C33 FLAT C682 C675 C676 N674 FLAT N867 C868 C869 C873 DELU C46 N48 DELU O47 C46 SIMU 0.04 0.08 1.7 C513 C514 SIMU 0.04 0.08 1.7 C252 C251 SIMU 0.04 0.08 1.7 C249 C250 SIMU 0.04 0.08 1.7 C401 N403 SIMU 0.04 0.08 1.7 C530 N529 SIMU 0.04 0.08 1.7 S321 O324 SIMU 0.04 0.08 1.7 C83 O84 SIMU 0.04 0.08 1.7 N133 C134 SIMU 0.04 0.08 1.7 S159 C1 SIMU 0.04 0.08 1.7 N257 C258 SIMU 0.04 0.08 1.7 N512 C510 SIMU 0.04 0.08 1.7 O511 C510 SIMU 0.04 0.08 1.7 C508 C510 SIMU 0.04 0.08 1.7 C259 C258 SIMU 0.04 0.08 1.7 O528 C527 SIMU 0.04 0.08 1.7 N529 C527 SIMU 0.04 0.08 1.7 C520 C527 SIMU 0.04 0.08 1.7 O727 C726 SIMU 0.04 0.08 1.7 N728 C726 SIMU 0.04 0.08 1.7 C819 C814 SIMU 0.04 0.08 1.7 C811 N813 SIMU 0.04 0.08 1.7 O731 C730 SIMU 0.04 0.08 1.7 N732 C730 SIMU 0.04 0.08 1.7 C729 C730 SIMU 0.04 0.08 1.7 O481 O480 SIMU 0.04 0.08 1.7 O482 O480 SIMU 0.04 0.08 1.7 N502 C503 SIMU 0.04 0.08 1.7 S479 O480 SIMU 0.04 0.08 1.7 C299 N301 SIMU 0.04 0.08 1.7 C302 N301 SIMU 0.04 0.08 1.7 C253 C255 SIMU 0.04 0.08 1.7 C319 C320 SIMU 0.04 0.08 1.7 C347 C346 SIMU 0.04 0.08 1.7 S722 O725 SIMU 0.04 0.08 1.7 C636 N637 SIMU 0.04 0.08 1.7 C605 C604 SIMU 0.04 0.08 1.7 N647 C648 SIMU 0.04 0.08 1.7 O683 C682 SIMU 0.04 0.08 1.7 S758 C757 SIMU 0.04 0.08 1.7 N403 C404 SIMU 0.04 0.08 1.7 O456 C455 SIMU 0.04 0.08 1.7 C558 N560 SIMU 0.04 0.08 1.7 C960 C961 SIMU 0.04 0.08 1.7 C828 N830 SIMU 0.04 0.08 1.7 C831 N830 SIMU 0.04 0.08 1.7 S722 O724 SIMU 0.04 0.08 1.7 O725 S722 SIMU 0.04 0.08 1.7 O723 S722 SIMU 0.04 0.08 1.7 C561 N560 SIMU 0.04 0.08 1.7 C561 C562 SIMU 0.04 0.08 1.7 C12 C10 SIMU 0.04 0.08 1.7 C55B N57B SIMU 0.04 0.08 1.7 C58B N57B SIMU 0.04 0.08 1.7 C71A C70A SIMU 0.04 0.08 1.7 C72A C73A SIMU 0.04 0.08 1.7 S96 O98 SIMU 0.04 0.08 1.7 S96 O99 SIMU 0.04 0.08 1.7 S96 O97 SIMU 0.04 0.08 1.7 C66 N68 SIMU 0.04 0.08 1.7 C69 N68 SIMU 0.04 0.08 1.7 C144 N146 SIMU 0.04 0.08 1.7 N129 C130 SIMU 0.04 0.08 1.7 C131 C130 SIMU 0.04 0.08 1.7 C104 C103 SIMU 0.04 0.08 1.7 N102 C103 SIMU 0.04 0.08 1.7 S962 C961 SIMU 0.02 0.04 0.9 C961 S962 SIMU 0.02 0.04 0.9 C800 S962 SIMU 0.02 0.04 0.9 C893 C894 SIMU 0.02 0.04 0.9 C32A N31A SIMU 0.02 0.04 0.9 N30B C28B SIMU 0.02 0.04 0.9 O29B C28B SIMU 0.02 0.04 0.9 C59 C60 SIMU 0.04 0.08 1.7 N129 C127 SIMU 0.04 0.08 1.7 C120 C127 SIMU 0.04 0.08 1.7 C48B C50B SIMU 0.04 0.08 1.7 N52B C50B SIMU 0.02 0.04 0.85 O51B C50B SIMU 0.02 0.04 0.85 O150 C149 SIMU 0.02 0.04 0.85 N58 C59 SIMU 0.04 0.08 1.7 C70A C69A SIMU 0.04 0.08 1.7 C74A C69A SIMU 0.04 0.08 1.7 S60B C1A SIMU 0.04 0.08 1.7 C2A C1A SIMU 0.02 0.04 0.85 C29A N31A SIMU 0.04 0.08 1.7 C51C C50C SIMU 0.04 0.08 1.7 C49B C49C SIMU 0.02 0.04 0.85 N247 C248 SIMU 0.02 0.04 0.85 O656 C655 SIMU 0.02 0.04 0.85 N657 C655 SIMU 0.02 0.04 0.85 O666 C665 SIMU 0.02 0.04 0.85 N667 C665 SIMU 0.04 0.08 1.7 C859 C858 SIMU 0.04 0.08 1.7 N857 C858 RIGU C24 C23 C22 N21 C20 C19 C18 C17 C16 C15 RIGU C36 C37 C32 C33 C34 C35 C41 C40 C39 N38 RIGU C238 C239 C240 C235 C236 N237 C231 C232 C233 C234 RIGU C2B C320 C319 C317 C316 N318 C315 C314 C313 C312 RIGU C288 C287 C286 C285 C290 C289 C293 C292 C294 N291 RIGU C74 C69 C70 C71 C72 C73 C78 C77 C76 N75 RIGU C87 C86 C91 C90 C89 C88 N92 C95 C94 C93 RIGU C115 C114 C113 C118 C117 C116 C122 C121 C120 N119 RIGU C518 C517 C522 C521 C520 N519 C513 C514 C515 C516 RIGU C491 C490 N492 C493 C494 C495 C489 C488 C487 C486 RIGU O501 C500 RIGU N509 C504 C505 C506 C507 C508 RIGU O497 O499 O498 RIGU N4 C2 O3 RIGU N14 C12 O13 RIGU N38 C39 C40 C41 C36 C37 C32 C33 C34 C35 RIGU C122 S123 RIGU N327 C328 C329 N331 O330 RIGU C127 O128 N129 RIGU C205 N210 C209 C208 C207 C206 RIGU O426 O425 O427 RIGU N420 C421 C422 C423 C418 C417 C416 C415 C414 C419 RIGU O427 S424 O425 O426 RIGU N413 C411 O412 RIGU C409 N410 C405 C406 C407 C408 RIGU O480 O481 O482 RIGU O482 S479 O480 O481 RIGU C439 C440 C435 C434 C433 C432 C431 C436 N437 C438 RIGU C428 O429 N430 RIGU C445 N447 C448 O446 RIGU C449 N454 C453 C452 C451 C450 RIGU C458 N457 RIGU O456 C455 N457 RIGU O67 C66 N68 RIGU C460 C459 N464 RIGU O402 C401 N403 C400 RIGU C404 N403 C401 O402 C400 RIGU N532 C531 O533 C530 RIGU C477 C478 C472 C471 C470 C469 C468 C473 N475 C476 RIGU S496 C495 RIGU C508 N509 C504 C505 C506 C507 RIGU O27B S24B O26B O25B RIGU N31 C29 O30 RIGU N718 C719 C720 C721 C716 C717 C712 C713 C714 C715 RIGU O727 C726 N728 RIGU C703 C704 C705 C706 C707 N708 RIGU C687 C686 C685 C690 C689 C688 C694 C693 C692 N691 RIGU O700 C699 N701 C702 RIGU O683 C682 N684 RIGU C675 C676 C677 C672 C673 N674 C668 C669 C670 C671 RIGU C658 N657 C655 O656 C652 C653 N654 C649 C650 C651 RIGU C663 C662 C661 C660 C659 N664 RIGU C638 N637 C639 C640 C635 C636 C631 C632 C633 C634 RIGU C648 N647 RIGU C616 C615 C614 C619 C618 C617 C622 C621 N620 C623 RIGU N630 C628 O629 RIGU C607 N606 C605 C610 C609 C608 RIGU O696 S695 O698 O697 RIGU C250 C249 N254 C253 C252 C251 RIGU C729 O731 C730 RIGU O62 C602 C600 N603 C604 RIGU O927 N928 C926 RIGU O900 C899 N901 RIGU O883 C882 N884 RIGU C877 C876 C875 N874 C873 C868 C869 C870 C871 C872 RIGU O866 C865 N867 RIGU C852 C853 N854 C849 C850 C851 RIGU C838 C839 C840 C835 C836 N837 C831 C832 C833 C834 RIGU C822 C821 N820 C819 C818 C823 C817 C816 C815 C814 RIGU C801 C800 RIGU C859 N864 C863 C862 C861 C860 RIGU C805 N810 C809 C808 C807 C806 RIGU C16B C15B C14B C19B C18B C17B RIGU O12B C11B N13B RIGU C9B C8B C7B C6B C5B N10B RIGU C7 C6 N11 C10 C9 C8 RIGU N92A C93A C94A C95A C90A C91A C86A C87A C88A C89A RIGU C71A C70A C69A C74A C73A C72A C78A C77A C76A N75A RIGU O67A C66A N68A RIGU C63A C64A N65A C60A C61A C62A RIGU C41A C40A C39A N38A C37A C36A C35A C34A C33A C32A RIGU O47A C46A N48A RIGU C22A C23A C24A C19A C20A N21A C15A C16A C17A C18A RIGU N11A C10A C9A C8A C7A C6A RIGU O3A C2A C1A N4A RIGU C431 C432 C433 C434 C435 C436 N437 C438 C439 C440 RIGU C214 C215 C217 C216 C218 C219 N220 C221 C222 C223 RIGU N11 C10 C9 C8 C7 C6 RIGU O10X O9X O8X O7X RIGU O81 O82 O80 RIGU N358 C359 RIGU C356 C354 N353 RIGU C142 C144 O145 RIGU O140 C139 N141 C134 RIGU C152 O155 N156 C154 RIGU C157 C163 RIGU N532 C534 C539 RIGU C733 C738 O739 RIGU O744 C743 N745 C741 RIGU C941 C943 O944 N945 RIGU N928 C926 O927 RIGU C955 C957 N959 O958 RIGU N230 C228 O229 RIGU C272 C277 C276 C275 N274 C273 C268 C269 C270 C271 RIGU C61 C60 N65 C64 C63 C62 RIGU C845 O846 RIGU C848 N847 RIGU C299 N301 C302 RIGU N3B C1B O2B RIGU N58A C56A O57A RIGU O540 C534 C539 N541 RIGU O246 C245 N247 RIGU C611 O612 N613 RIGU N327 C325 O326 RIGU O829 C828 N830 RIGU N740 C741 C743 RIGU C941 N940 RIGU C907 N908 C903 C904 C905 C906 RIGU N203 C204 RIGU C892 C899 O900 N901 RIGU O26 S25 O27 O28 RIGU C894 C893 C892 N891 C890 C889 C888 C887 C886 C885 RIGU O924 S922 O923 O925 RIGU C6B C5B N10B C9B C8B C7B RIGU N30B C31B C32B O33B N34B RIGU N34B C35B C40B N42B RIGU N58 C59 C60 RIGU C104 C103 N102 RIGU O81A S79A O82A O80A RIGU S722 O725 O724 O723 RIGU S159 C1 C2 O3 RIGU O82 O80 O81 RIGU O125 O124 O126 RIGU O98 O97 O99 RIGU C651 C650 C649 N654 C653 C652 RIGU N745 C746 C748 O749 N750 RIGU O744 C743 RIGU N755 O753 C754 C751 RIGU S60B C1A RIGU N57B C58B RIGU C53B C55B O56B RIGU O46B C45B RIGU N47B C48B RIGU C43B N42B RIGU N133 C134 C139 RIGU O150 C149 N151 RIGU C938 O939 RIGU N932 C933 RIGU C946 C952 RIGU C929 C930 O931 RIGU C957 C955 RIGU C356 C354 RIGU N344 C342 RIGU O352 C351 RIGU C544 N546 RIGU C463 C465 RIGU C534 C535 RIGU C562 C561 RIGU O338 C337 RIGU C149 C147 RIGU C340 N339 RIGU C144 N146 RIGU C550 C549 RIGU N546 C547 C548 RIGU C734 C735 RIGU C736 C735 C737 RIGU C36B C37B C39B C38B RIGU C53B C54B RIGU C756 C759 RIGU C139 C134 RIGU C333 C334 RIGU N146 C144 RIGU C265 N267 RIGU C346 C347 RIGU C349 C348 RIGU N339 C337 RIGU C345 C346 RIGU N745 C746 RIGU N403 C404 RIGU N560 C561 RIGU C103 N102 RIGU C404 N403 RIGU C314 C313 C312 C317 C316 C315 N318 C319 C320 C2B RIGU C401 N403 RIGU C49 N48 C46 RIGU N254 C252 RIGU N257 C258 RIGU O300 C299 RIGU N284 C282 O283 RIGU O330 N331 RIGU O310 C309 RIGU O57 C56 RIGU C19 N65 C64 RIGU N85 C83 RIGU N105 C106 RIGU O111 C110 N112 RIGU O132 C131 RIGU O101 C100 RIGU O511 C510 RIGU O528 C527 RIGU C530 N529 RIGU O528 N529 RIGU O13 C12 RIGU N105 C108 RIGU C476 N475 RIGU O456 C455 RIGU S321 O324 RIGU O700 C699 RIGU O731 C730 RIGU N85A C83A O84A RIGU C83 O84 RIGU N502 C503 RIGU C946 C952 O953 RIGU O559 C558 RIGU O30 C29 RIGU N133 C134 RIGU S159 C1 RIGU O727 C726 RIGU C934 C253 C255 RIGU N257 C255 RIGU O256 C255 RIGU C259 C258 RIGU S479 O480 RIGU C299 N301 RIGU C302 N301 EADP C53 C54 N55 C50 C51 C52 EADP O225 O226 EADP O323 O322 EADP C219 C222 C217 EADP C208 C209 N210 C205 C206 C207 EADP C259 N264 C263 C262 C261 C260 EADP C276 C277 C273 EADP N274 C273 C277 C276 EADP C271 C270 EADP C305 C304 EADP O44 O45 EADP C299 C302 EADP O330 C329 EADP C200 C201 EADP C508 C505 EADP C289 C294 EADP C518 C517 EADP C418 C417 EADP O498 O499 EADP C113 C114 C115 C116 C117 C118 N119 C120 C121 C122 EADP C90 C89 EADP C462 C463 EADP C468 C471 EADP O723 O724 EADP O843 O844 EADP C468 C470 EADP C689 C688 C687 C686 C685 C690 N691 C692 C693 C694 EADP C676 C675 N674 C673 C672 C677 C671 C670 C669 C668 EADP C720 C719 N718 C717 C716 C721 C715 C714 C713 C712 EADP C916 C921 C920 C919 N918 C917 C912 C913 C914 C915 EADP N55A C54A C53A C52A C51A C50A EADP C7B C6B C5B N10B C9B C8B EADP C37A N38A C39A C40A C41A C36A C35A C34A C33A C32A EADP N11 C10 C9 C8 C7 C6 EADP O442 O443 O444 EADP C653 N654 C652 C649 C650 C651 EADP C356 C354 EADP C138 C136 EADP C950 C949 EADP C558 C556 EADP C508 C510 EADP C729 C730 EADP C520 C527 L.S. 5 0 3701 PLAN 770 TEMP -173 CONF LIST 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.200000 FVAR 0.56066 S295 6 0.260953 0.246999 0.866489 11.00000 0.11707 0.11925 = 0.12731 -0.01175 -0.01927 -0.01850 CA00 3 0.071366 0.192543 0.852130 11.00000 0.13290 0.17834 = 0.17200 -0.03355 -0.03789 -0.01320 S895 6 0.107432 0.202819 0.943126 11.00000 0.10609 0.13448 = 0.14724 -0.02440 -0.04474 -0.02295 S96A 6 0.011849 0.773907 1.166414 11.00000 0.16679 0.14178 = 0.21176 -0.04520 -0.09491 0.00904 S224 6 0.121108 0.084608 0.799801 11.00000 0.11838 0.11044 = 0.13390 -0.02328 -0.03260 -0.03741 S496 6 0.354016 -0.327317 0.647682 11.00000 0.10195 0.09942 = 0.15946 -0.02131 -0.03079 -0.01059 S824 6 0.246526 0.365213 1.008213 11.00000 0.12620 0.16066 = 0.12983 -0.02358 -0.04883 -0.01339 S424 6 0.106799 -0.456997 0.679473 11.00000 0.11081 0.12502 = 0.17420 -0.01549 -0.04969 -0.01203 S278 6 0.598026 0.139210 0.545490 11.00000 0.10997 0.21961 = 0.15001 -0.05103 -0.04283 -0.00837 S25A 6 0.257792 0.905872 1.129651 11.00000 0.10511 0.15132 = 0.18084 -0.02372 -0.04574 -0.02406 S523 6 0.393800 -0.162051 0.466293 11.00000 0.16332 0.22399 = 0.18263 -0.03189 -0.06540 0.05501 S758 6 -0.376358 0.271336 1.237798 11.00000 0.18569 0.18232 = 0.23194 -0.04216 -0.04518 -0.04829 S60B 6 0.502134 0.797204 0.977363 11.00000 0.18988 0.25766 = 0.17120 -0.04772 -0.06705 -0.01535 S24B 6 -0.031980 0.606942 1.345629 11.00000 0.12117 0.15784 = 0.14879 -0.04481 -0.04220 -0.01691 S624 6 -0.250784 0.014026 1.324449 11.00000 0.14618 0.23257 = 0.15556 -0.02558 -0.03247 -0.03273 S361 6 0.078640 0.134712 0.566368 11.00000 0.14399 0.15911 = 0.19021 -0.02836 -0.07707 -0.02393 S563 6 -0.138363 -0.359696 0.834640 11.00000 0.13741 0.16587 = 0.19015 -0.01201 -0.05740 -0.04596 S841 6 -0.009990 0.210802 1.353634 11.00000 0.16794 0.22864 = 0.15937 -0.03063 -0.04982 -0.05095 S42 6 0.852180 0.300383 0.730893 11.00000 0.23345 0.22303 = 0.20798 -0.04204 -0.12203 0.01164 S962 6 0.289387 0.309138 1.240506 11.00000 0.13973 0.17565 = 0.32979 -0.03304 -0.08989 -0.01495 O298 5 0.230450 0.200568 0.875911 11.00000 0.09756 0.07800 = 0.17418 -0.03513 -0.05039 0.00607 C245 1 0.405369 0.107128 0.562520 11.00000 0.07673 0.09949 = 0.11819 -0.01449 -0.03586 -0.03336 O2B 5 0.140232 0.657081 1.068915 11.00000 0.09389 0.12173 = 0.12406 -0.02698 -0.03483 0.00633 AFIX 116 C894 1 0.061627 0.204181 0.992353 11.00000 0.15271 0.13854 = 0.12338 -0.01294 -0.02634 0.02995 C893 1 0.071388 0.167495 1.017469 11.00000 0.06604 0.06219 = 0.12521 -0.04062 -0.02953 -0.00719 AFIX 43 H893 2 0.096767 0.143667 1.007412 11.00000 -1.20000 AFIX 115 C892 1 0.044017 0.165672 1.057298 11.00000 0.07972 0.07406 = 0.13692 0.00646 0.00304 -0.01341 N891 4 0.006885 0.200536 1.072012 11.00000 0.07406 0.10320 = 0.11414 -0.02073 -0.00296 -0.00193 C890 1 -0.002877 0.237222 1.046897 11.00000 0.08713 0.07461 = 0.13588 -0.03128 -0.03578 -0.01936 C889 1 0.024494 0.239046 1.007068 11.00000 0.08236 0.06602 = 0.14200 -0.00433 -0.02184 -0.03091 C888 1 0.014734 0.275731 0.981951 11.00000 0.13481 0.10471 = 0.13920 -0.02470 -0.06334 0.00124 AFIX 43 H888 2 0.033441 0.276976 0.954730 11.00000 -1.20000 AFIX 115 C887 1 -0.022398 0.310595 0.996665 11.00000 0.13145 0.05395 = 0.13587 0.00818 -0.02659 -0.02514 AFIX 43 H887 2 -0.029069 0.335668 0.979499 11.00000 -1.20000 AFIX 115 C886 1 -0.049770 0.308773 1.036493 11.00000 0.11062 0.11188 = 0.14189 0.01738 -0.03138 -0.01569 AFIX 43 H886 2 -0.075148 0.332602 1.046549 11.00000 -1.20000 AFIX 115 C885 1 -0.040010 0.272088 1.061610 11.00000 0.08932 0.05916 = 0.10917 -0.01908 -0.03238 -0.02022 AFIX 0 O266 5 0.319155 0.299539 0.585979 11.00000 0.07735 0.10606 = 0.14855 -0.03226 -0.06418 0.01274 O227 5 0.092753 0.035959 0.808582 11.00000 0.11822 0.18989 = 0.17740 -0.08367 -0.04718 0.00785 O296 5 0.290820 0.250875 0.892065 11.00000 0.11833 0.15106 = 0.10991 -0.05712 -0.04509 -0.01803 O812 5 0.016340 0.487146 1.177627 11.00000 0.14264 0.11495 = 0.18234 -0.01382 -0.08833 0.03685 N512 4 0.219446 -0.062231 0.606234 11.00000 0.07705 0.08872 = 0.17527 -0.03387 -0.04842 -0.01184 AFIX 43 H512 2 0.223462 -0.082953 0.624777 11.00000 -1.20000 AFIX 0 O931 5 -0.039949 0.029447 1.104416 11.00000 0.08646 0.14504 = 0.17571 -0.04602 -0.02769 -0.05436 AFIX 66 N864 4 0.078506 0.221751 1.133021 11.00000 0.10322 0.10850 = 0.10267 -0.02529 -0.04803 -0.01088 C863 1 0.081940 0.186486 1.161447 11.00000 0.11518 0.10402 = 0.11066 -0.02871 -0.05157 -0.01194 C862 1 0.127077 0.157892 1.155193 11.00000 0.08015 0.08868 = 0.12316 -0.00580 -0.04346 -0.04199 AFIX 43 H862 2 0.129424 0.133790 1.174621 11.00000 -1.20000 AFIX 65 C861 1 0.168779 0.164561 1.120513 11.00000 0.10368 0.13030 = 0.11971 -0.02536 -0.02995 -0.01405 AFIX 43 H861 2 0.199628 0.145018 1.116239 11.00000 -1.20000 AFIX 65 C860 1 0.165346 0.199826 1.092087 11.00000 0.11724 0.08913 = 0.13426 -0.01887 -0.01356 -0.02648 AFIX 43 H860 2 0.193848 0.204384 1.068385 11.00000 -1.20000 AFIX 65 C859 1 0.120209 0.228421 1.098340 11.00000 0.14611 0.12209 = 0.11464 -0.04078 -0.01911 0.00699 AFIX 0 O731 5 -0.621970 -0.168374 1.309039 11.00000 0.10859 0.11307 = 0.17855 -0.02831 -0.04029 -0.04008 S641 6 -0.485063 0.151609 1.078696 11.00000 0.17359 0.14774 = 0.18919 -0.01930 -0.04402 -0.05175 O425 5 0.109513 -0.462420 0.718829 11.00000 0.11231 0.10520 = 0.19909 -0.03243 -0.04769 0.01640 AFIX 66 C504 1 0.161185 -0.079948 0.716364 11.00000 0.09545 0.08214 = 0.14005 -0.05096 -0.06203 -0.00229 N509 4 0.180215 -0.069061 0.676109 11.00000 0.07975 0.07346 = 0.14166 -0.04466 -0.04695 -0.03214 C508 1 0.163991 -0.027650 0.659431 11.00000 0.08862 0.09104 = 0.14986 -0.03636 -0.03665 -0.01438 C507 1 0.128737 0.002874 0.683007 11.00000 0.12785 0.08931 = 0.15138 -0.04391 -0.03510 -0.01385 AFIX 43 H507 2 0.117648 0.031176 0.671607 11.00000 -1.20000 AFIX 65 C506 1 0.109706 -0.008013 0.723262 11.00000 0.13952 0.06162 = 0.16287 -0.02342 -0.00532 -0.00841 AFIX 43 H506 2 0.085612 0.012849 0.739375 11.00000 -1.20000 AFIX 65 C505 1 0.125930 -0.049424 0.739941 11.00000 0.08862 0.09104 = 0.14986 -0.03636 -0.03665 -0.01438 AFIX 43 H505 2 0.112924 -0.056864 0.767453 11.00000 -1.20000 AFIX 0 C228 1 0.181341 0.161513 0.656497 11.00000 0.09236 0.10691 = 0.11619 -0.07055 -0.02826 -0.01046 O27B 5 -0.052101 0.562527 1.368674 11.00000 0.12264 0.18599 = 0.14957 -0.03009 -0.01561 -0.03573 O46B 5 0.191040 0.722307 0.960091 11.00000 0.10830 0.15663 = 0.16842 0.02959 -0.01186 -0.04326 O883 5 -0.121963 0.328174 1.114061 11.00000 0.09925 0.19251 = 0.17154 -0.07991 -0.03804 0.00602 O13A 5 0.421143 0.728513 1.245061 11.00000 0.12190 0.13025 = 0.15483 0.02031 -0.06229 -0.03290 O212 5 0.352099 -0.045841 0.632898 11.00000 0.07071 0.10387 = 0.13770 -0.04084 -0.00707 -0.02253 S678 6 -0.398205 -0.078204 1.024502 11.00000 0.23674 0.22265 = 0.19189 -0.05786 -0.04976 -0.03934 O343 5 0.254795 0.413988 0.631739 11.00000 0.13779 0.14563 = 0.23969 -0.01592 -0.03785 -0.00956 O256 5 0.286812 0.106100 0.775954 11.00000 0.14247 0.09628 = 0.17955 -0.03938 -0.05635 -0.02743 O330 5 0.400067 0.414554 0.707673 11.00000 0.08468 0.08307 = 0.14700 -0.02423 -0.04666 -0.00916 O26B 5 0.002151 0.634637 1.359492 11.00000 0.10710 0.10426 = 0.11336 -0.02564 -0.01508 0.00234 C299 1 0.315852 0.321264 0.724726 11.00000 0.09126 0.18177 = 0.12758 0.02406 -0.03856 -0.04207 C204 1 0.271490 0.084531 0.516448 11.00000 0.10689 0.10011 = 0.15955 0.00545 -0.06586 0.00476 AFIX 23 H20A 2 0.289332 0.115079 0.509727 11.00000 -1.20000 H20B 2 0.264697 0.075740 0.492738 11.00000 -1.20000 AFIX 0 C865 1 0.040481 0.176082 1.200178 11.00000 0.05287 0.11050 = 0.18702 -0.01145 -0.00138 -0.04172 O629 5 -0.400927 0.116160 1.275947 11.00000 0.11039 0.13887 = 0.14361 -0.06297 -0.04121 -0.00283 N112 4 0.863033 0.619827 0.639610 11.00000 0.12282 0.14955 = 0.12742 -0.00761 -0.02218 -0.04276 AFIX 43 H112 2 0.874873 0.617479 0.614217 11.00000 -1.20000 AFIX 0 O826 5 0.210244 0.372374 0.985479 11.00000 0.16357 0.09270 = 0.11904 -0.00288 -0.01821 0.01086 O29B 5 -0.035026 0.643449 1.205380 11.00000 0.14404 0.16140 = 0.15268 -0.03574 -0.02482 -0.05846 O533 5 0.307667 -0.133549 0.726786 11.00000 0.15675 0.09492 = 0.16500 0.01008 -0.05496 -0.03725 O283 5 0.489744 0.122054 0.698524 11.00000 0.11868 0.08102 = 0.17716 -0.01182 -0.01196 -0.01470 O896 5 0.127431 0.246013 0.935451 11.00000 0.10619 0.16832 = 0.08786 0.00884 -0.01371 -0.02508 N813 4 0.075480 0.431132 1.165975 11.00000 0.09625 0.10768 = 0.10616 0.00338 -0.07532 -0.04352 AFIX 43 H813 2 0.088985 0.407753 1.177694 11.00000 -1.20000 AFIX 0 O429 5 -0.001755 -0.332529 0.781004 11.00000 0.09703 0.10838 = 0.16856 -0.00780 -0.06139 -0.03052 O67A 5 0.331367 0.593805 1.046152 11.00000 0.14086 0.17368 = 0.12331 0.00886 -0.04829 -0.05353 N3B 4 0.170887 0.605103 1.100747 11.00000 0.11863 0.16643 = 0.22135 0.01911 -0.06014 0.01410 AFIX 43 H3B 2 0.178001 0.600608 1.122988 11.00000 -1.20000 AFIX 0 O30A 5 0.374017 0.782283 1.030285 11.00000 0.12870 0.24143 = 0.18373 -0.02389 -0.07458 -0.07400 O300 5 0.282724 0.343792 0.730534 11.00000 0.08189 0.14709 = 0.12415 -0.00732 -0.04619 -0.05974 C32B 1 0.028854 0.606297 1.088666 11.00000 0.05404 0.12710 = 0.12960 0.00273 -0.02721 -0.03026 O528 5 0.396343 -0.203641 0.612113 11.00000 0.11074 0.13343 = 0.12578 0.00778 -0.05055 -0.01826 O229 5 0.141641 0.184526 0.663574 11.00000 0.08283 0.10741 = 0.11647 -0.03729 -0.00705 -0.00391 O357 5 0.092362 0.291928 0.640964 11.00000 0.14205 0.09602 = 0.24423 -0.03729 -0.07191 0.00902 N301 4 0.354643 0.323610 0.690982 11.00000 0.12725 0.24657 = 0.14652 0.05491 -0.02017 -0.00430 AFIX 43 H301 2 0.378282 0.300557 0.688301 11.00000 -1.20000 AFIX 0 N327 4 0.399514 0.357650 0.765601 11.00000 0.10097 0.08325 = 0.10212 -0.01930 -0.03198 -0.02560 AFIX 43 H327 2 0.421058 0.352010 0.742342 11.00000 -1.20000 AFIX 0 O326 5 0.378434 0.331022 0.833296 11.00000 0.22969 0.25521 = 0.11743 -0.01320 -0.05849 -0.10286 AFIX 116 N220 4 0.220692 0.088768 0.670908 11.00000 0.14975 0.10359 = 0.18760 -0.02195 -0.03010 0.01023 C221 1 0.182811 0.123195 0.685346 11.00000 0.11972 0.09166 = 0.14977 -0.04321 -0.08099 0.00626 C222 1 0.154920 0.121276 0.725090 11.00000 0.09065 0.09618 = 0.16191 -0.03445 -0.05194 -0.01265 AFIX 43 H222 2 0.129030 0.144805 0.734957 11.00000 -1.20000 AFIX 115 C223 1 0.164910 0.084929 0.750395 11.00000 0.09075 0.07702 = 0.15398 -0.03883 -0.05490 -0.02605 C218 1 0.202791 0.050501 0.735957 11.00000 0.07408 0.11530 = 0.16852 -0.04387 -0.05713 -0.00007 C219 1 0.230682 0.052420 0.696214 11.00000 0.09065 0.09618 = 0.16191 -0.03445 -0.05194 -0.01265 C214 1 0.268563 0.017993 0.681775 11.00000 0.09171 0.16188 = 0.15484 -0.04363 -0.07032 0.02235 C215 1 0.278554 -0.018354 0.707079 11.00000 0.10663 0.11053 = 0.16570 -0.04255 -0.05052 0.01333 AFIX 43 H215 2 0.304445 -0.041884 0.697211 11.00000 -1.20000 AFIX 115 C217 1 0.250665 -0.020275 0.746823 11.00000 0.09065 0.09618 = 0.16191 -0.03445 -0.05194 -0.01265 AFIX 43 H217 2 0.257493 -0.045117 0.764117 11.00000 -1.20000 AFIX 115 C216 1 0.212783 0.014152 0.761262 11.00000 0.09172 0.10655 = 0.15031 -0.05112 -0.05883 -0.00559 AFIX 43 H216 2 0.193722 0.012839 0.788425 11.00000 -1.20000 AFIX 0 O15X 5 0.240689 0.188118 0.958006 11.00000 0.17197 0.20357 = 0.15664 -0.04380 -0.04276 0.01552 O132 5 0.986118 0.619887 0.505273 11.00000 0.13282 0.10461 = 0.09849 0.00762 -0.03170 -0.00573 O226 5 0.091641 0.125800 0.805453 11.00000 0.11862 0.13151 = 0.13442 -0.02211 -0.02421 -0.02801 O155 5 0.894095 0.283715 0.476457 11.00000 0.10469 0.13113 = 0.16593 0.00517 -0.02349 -0.00884 C738 1 -0.700033 -0.087087 1.381795 11.00000 0.09309 0.17990 = 0.16244 -0.05343 -0.06298 -0.00986 AFIX 116 N21 4 0.650077 0.375889 0.598691 11.00000 0.12714 0.12256 = 0.17622 -0.08898 -0.06158 -0.00243 C22 1 0.686141 0.370867 0.561827 11.00000 0.07479 0.07850 = 0.18255 -0.03664 -0.03486 -0.03131 C23 1 0.674870 0.390596 0.528606 11.00000 0.10937 0.13688 = 0.19753 -0.02101 -0.05432 -0.03212 AFIX 43 H23 2 0.699519 0.387163 0.503411 11.00000 -1.20000 AFIX 115 C24 1 0.627534 0.415347 0.532247 11.00000 0.11857 0.08200 = 0.14273 -0.00116 -0.02571 -0.03464 C19 1 0.591469 0.420370 0.569111 11.00000 0.09967 0.12889 = 0.14133 -0.03202 -0.04371 -0.06879 C20 1 0.602739 0.400641 0.602333 11.00000 0.15779 0.21085 = 0.12576 -0.08219 -0.04328 0.03960 C15 1 0.566676 0.405662 0.639197 11.00000 0.11454 0.06602 = 0.13892 -0.06059 -0.02709 -0.02969 C16 1 0.519340 0.430413 0.642840 11.00000 0.13308 0.14733 = 0.14360 -0.04692 -0.03450 0.00880 AFIX 43 H16 2 0.494691 0.433845 0.668035 11.00000 -1.20000 AFIX 115 C17 1 0.508067 0.450142 0.609619 11.00000 0.17570 0.17253 = 0.14255 -0.04463 -0.05524 -0.00671 AFIX 43 H17 2 0.475715 0.467058 0.612109 11.00000 -1.20000 AFIX 115 C18 1 0.544131 0.445121 0.572755 11.00000 0.15027 0.19450 = 0.15571 -0.02561 -0.03467 -0.00265 AFIX 43 H18 2 0.536427 0.458605 0.550050 11.00000 -1.20000 AFIX 0 O727 5 -0.472628 -0.271387 1.321179 11.00000 0.13350 0.13530 = 0.24028 -0.03356 -0.10614 -0.00299 O17X 5 0.203396 0.279608 0.966280 11.00000 0.12268 0.14769 = 0.13074 -0.02205 -0.03468 -0.01918 O856 5 0.079668 0.336482 1.035363 11.00000 0.09724 0.12785 = 0.12307 -0.01882 -0.03931 -0.00347 N68 4 0.842365 0.448302 0.612548 11.00000 0.11630 0.18564 = 0.22764 -0.05614 -0.05188 -0.01478 AFIX 43 H68 2 0.815257 0.463850 0.608030 11.00000 -1.20000 AFIX 116 C277 1 0.535734 0.163614 0.578750 11.00000 0.09248 0.10788 = 0.13149 -0.02668 -0.01639 -0.01795 C276 1 0.523727 0.148343 0.618210 11.00000 0.09248 0.10788 = 0.13149 -0.02668 -0.01639 -0.01795 AFIX 43 H276 2 0.546858 0.126797 0.626799 11.00000 -1.20000 AFIX 115 C275 1 0.477876 0.164597 0.645104 11.00000 0.08541 0.10856 = 0.14320 -0.01276 -0.00153 -0.01907 N274 4 0.444031 0.196123 0.632538 11.00000 0.09248 0.10788 = 0.13149 -0.02668 -0.01639 -0.01795 C273 1 0.456037 0.211394 0.593078 11.00000 0.09248 0.10788 = 0.13149 -0.02668 -0.01639 -0.01795 C272 1 0.501888 0.195140 0.566184 11.00000 0.13052 0.17117 = 0.10172 -0.06443 -0.04978 0.01162 C271 1 0.513896 0.210409 0.526724 11.00000 0.08976 0.15570 = 0.12181 -0.02450 -0.04266 -0.03323 AFIX 43 H271 2 0.545233 0.199300 0.508344 11.00000 -1.20000 AFIX 115 C270 1 0.480052 0.241935 0.514157 11.00000 0.08976 0.15570 = 0.12181 -0.02450 -0.04266 -0.03323 AFIX 43 H270 2 0.488258 0.252371 0.487187 11.00000 -1.20000 AFIX 115 C269 1 0.434200 0.258190 0.541050 11.00000 0.13919 0.09893 = 0.13287 -0.02967 -0.04068 -0.01864 AFIX 43 H269 2 0.411069 0.279736 0.532460 11.00000 -1.20000 AFIX 115 C268 1 0.422193 0.242920 0.580510 11.00000 0.10428 0.15254 = 0.12977 -0.02976 -0.02963 -0.00728 AFIX 0 N954 4 0.259592 0.070906 1.199119 11.00000 0.09108 0.15474 = 0.27169 -0.07441 -0.08383 0.00469 AFIX 43 H954 2 0.261683 0.069886 1.174454 11.00000 -1.20000 AFIX 0 C926 1 -0.039387 0.121561 1.013344 11.00000 0.10085 0.19558 = 0.14583 0.01384 -0.05672 -0.07240 O97A 5 0.035701 0.816188 1.172560 11.00000 0.14022 0.15097 = 0.21283 -0.02750 -0.04125 0.02067 O27A 5 0.280234 0.943420 1.143705 11.00000 0.12300 0.11037 = 0.11687 -0.02731 -0.04587 -0.00528 N541 4 0.280683 -0.258591 0.797059 11.00000 0.14811 0.13556 = 0.12408 0.00824 -0.04961 -0.01197 AFIX 43 H541 2 0.272323 -0.244000 0.777181 11.00000 -1.20000 AFIX 0 O412 5 -0.050524 -0.277544 0.564195 11.00000 0.14615 0.21738 = 0.17015 -0.05365 -0.05974 -0.08058 AFIX 66 N105 4 0.917165 0.551918 0.599835 11.00000 0.09418 0.14642 = 0.14435 -0.03481 -0.01998 -0.04481 C106 1 0.927397 0.559887 0.633983 11.00000 0.10891 0.24572 = 0.13058 -0.06921 0.01602 -0.09054 C107 1 0.967061 0.534185 0.644666 11.00000 0.03860 0.20685 = 0.18597 0.00834 -0.05148 -0.00868 AFIX 43 H107 2 0.974054 0.539632 0.668005 11.00000 -1.20000 AFIX 65 C108 1 0.996494 0.500514 0.621202 11.00000 0.05890 0.13144 = 0.21563 -0.03719 -0.05407 -0.01254 AFIX 43 H108 2 1.023603 0.482947 0.628505 11.00000 -1.20000 AFIX 65 C109 1 0.986263 0.492544 0.587055 11.00000 0.05857 0.12161 = 0.12957 -0.01131 -0.02346 -0.02573 AFIX 43 H109 2 1.006380 0.469531 0.571018 11.00000 -1.20000 AFIX 65 C104 1 0.946599 0.518246 0.576371 11.00000 0.09931 0.12991 = 0.13517 -0.02239 -0.03605 -0.03148 AFIX 0 O18X 5 0.124744 0.265587 0.849361 11.00000 0.09625 0.09757 = 0.23670 -0.02785 -0.07534 -0.01975 N257 4 0.293208 0.151129 0.717334 11.00000 0.06808 0.14700 = 0.16033 -0.01270 -0.03406 -0.02434 AFIX 43 H257 2 0.304893 0.152490 0.691616 11.00000 -1.20000 AFIX 0 O338 5 0.269401 0.521701 0.670052 11.00000 0.08662 0.17707 = 0.11710 -0.02089 -0.04132 -0.03032 N928 4 -0.032871 0.089039 1.039898 11.00000 0.12257 0.12074 = 0.11988 -0.02478 -0.03313 -0.05424 AFIX 43 H928 2 -0.055095 0.089803 1.063773 11.00000 -1.20000 AFIX 0 N867 4 0.002594 0.204564 1.197123 11.00000 0.07708 0.11472 = 0.12553 -0.03514 -0.02579 -0.03442 AFIX 43 H867 2 0.008785 0.224669 1.176236 11.00000 -1.20000 AFIX 66 N210 4 0.300626 0.033699 0.567431 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 C209 1 0.333826 -0.000062 0.578309 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 C208 1 0.375185 -0.019961 0.549837 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 AFIX 43 H208 2 0.397876 -0.043035 0.557272 11.00000 -1.20000 AFIX 65 C207 1 0.383346 -0.006100 0.510486 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 AFIX 43 H207 2 0.411614 -0.019700 0.491026 11.00000 -1.20000 AFIX 65 C206 1 0.350147 0.027661 0.499607 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 AFIX 43 H206 2 0.355725 0.037135 0.472712 11.00000 -1.20000 AFIX 65 C205 1 0.308787 0.047561 0.528079 11.00000 0.10936 0.09065 = 0.14290 -0.02342 -0.04955 -0.01577 AFIX 0 O825 5 0.285932 0.402231 1.003856 11.00000 0.07562 0.07667 = 0.15593 -0.02458 -0.02058 0.00999 O26A 5 0.261200 0.912152 1.090675 11.00000 0.14888 0.13741 = 0.16058 -0.00098 -0.05801 -0.00929 N353 4 0.107097 0.379768 0.614693 11.00000 0.13573 0.11228 = 0.16839 0.00343 -0.08229 -0.02823 AFIX 43 H353 2 0.105517 0.381751 0.639143 11.00000 -1.20000 AFIX 0 O101 5 0.902502 0.539030 0.469518 11.00000 0.15714 0.22079 = 0.13437 0.00134 -0.06037 -0.02797 N529 4 0.349616 -0.156421 0.647774 11.00000 0.07113 0.11843 = 0.13497 0.00536 -0.05777 -0.02646 AFIX 43 H529 2 0.322810 -0.136224 0.652630 11.00000 -1.20000 AFIX 0 N728 4 -0.532110 -0.213488 1.299474 11.00000 0.06533 0.14485 = 0.12408 0.00041 -0.04851 -0.00925 AFIX 43 H728 2 -0.538148 -0.198322 1.278887 11.00000 -1.20000 AFIX 0 N884 4 -0.058166 0.269027 1.099518 11.00000 0.10399 0.07588 = 0.14326 -0.01458 -0.01119 -0.02679 AFIX 43 H884 2 -0.042747 0.246733 1.110875 11.00000 -1.20000 AFIX 0 O666 5 -0.540559 0.049521 1.223886 11.00000 0.11464 0.11456 = 0.19536 -0.05688 -0.03933 -0.00256 N457 4 0.127069 -0.278169 0.649471 11.00000 0.06948 0.12378 = 0.33011 -0.06204 -0.06549 -0.01517 AFIX 43 H457 2 0.107343 -0.252399 0.652515 11.00000 -1.20000 AFIX 0 O67 5 0.908077 0.397755 0.583160 11.00000 0.07493 0.12421 = 0.25574 -0.03343 -0.06968 -0.03693 C157 1 0.843051 0.209360 0.516780 11.00000 0.09625 0.05642 = 0.23438 -0.01144 -0.09392 -0.01551 AFIX 13 H157 2 0.821893 0.237742 0.511856 11.00000 -1.20000 AFIX 0 N156 4 0.888754 0.224262 0.521255 11.00000 0.09753 0.12411 = 0.13879 -0.01541 -0.02877 0.01141 AFIX 43 H156 2 0.901351 0.211611 0.539755 11.00000 -1.20000 AFIX 0 C465 1 0.064980 -0.165866 0.734460 11.00000 0.06968 0.12496 = 0.11652 -0.10117 -0.00880 0.02913 N830 4 0.133966 0.284059 1.183458 11.00000 0.13619 0.14528 = 0.16035 -0.04217 -0.05731 -0.03169 AFIX 43 H830 2 0.107527 0.302807 1.181557 11.00000 -1.20000 AFIX 0 N755 4 -0.522822 0.225075 1.285503 11.00000 0.07356 0.22921 = 0.19420 -0.02104 -0.06604 -0.01117 AFIX 43 H755 2 -0.537646 0.238964 1.268664 11.00000 -1.20000 AFIX 0 O545 5 0.181849 -0.272838 0.842518 11.00000 0.07801 0.14354 = 0.16165 -0.01828 -0.04631 -0.00506 O28 5 0.562761 0.415805 0.488328 11.00000 0.15790 0.13753 = 0.22400 0.01026 -0.07454 -0.03530 AFIX 116 N492 4 0.229774 -0.210027 0.647923 11.00000 0.04290 0.11182 = 0.14954 -0.01307 -0.01031 -0.01336 C493 1 0.243859 -0.224831 0.681109 11.00000 0.06286 0.07561 = 0.15907 -0.01523 -0.02878 -0.02383 C494 1 0.281933 -0.260216 0.679614 11.00000 0.06238 0.13393 = 0.16269 -0.01730 -0.03203 0.00394 AFIX 43 H494 2 0.291559 -0.270334 0.702296 11.00000 -1.20000 AFIX 115 C495 1 0.305922 -0.280797 0.644933 11.00000 0.05727 0.09816 = 0.16618 -0.00386 -0.01862 -0.02334 C490 1 0.291837 -0.265994 0.611746 11.00000 0.05733 0.08989 = 0.17411 -0.03471 -0.03948 -0.01903 C491 1 0.253763 -0.230608 0.613240 11.00000 10.08798 10.07277 = 10.14241 -10.01160 -10.02933 -10.02431 C486 1 0.239677 -0.215803 0.580055 11.00000 0.14317 0.10036 = 0.17697 -0.03280 -0.05524 0.00529 C487 1 0.263665 -0.236384 0.545373 11.00000 0.18428 0.07953 = 0.20193 -0.07112 -0.10889 0.01253 AFIX 43 H487 2 0.254038 -0.226266 0.522692 11.00000 -1.20000 AFIX 115 C488 1 0.301739 -0.271769 0.543877 11.00000 0.11733 0.06497 = 0.16231 -0.02290 -0.02710 -0.01655 AFIX 43 H488 2 0.318134 -0.285835 0.520174 11.00000 -1.20000 AFIX 115 C489 1 0.315825 -0.286574 0.577063 11.00000 0.09613 0.08129 = 0.17955 -0.03063 -0.03287 0.00129 AFIX 43 H489 2 0.341847 -0.310758 0.576041 11.00000 -1.20000 AFIX 66 C706 1 -0.588249 -0.075818 1.161767 11.00000 0.11302 0.09636 = 0.19311 0.02959 -0.04804 -0.04050 AFIX 43 H706 2 -0.589093 -0.077034 1.135840 11.00000 -1.20000 AFIX 65 C705 1 -0.620932 -0.044139 1.185725 11.00000 0.10126 0.17288 = 0.26842 -0.06310 -0.07620 -0.04089 AFIX 43 H705 2 -0.644114 -0.023704 1.176172 11.00000 -1.20000 AFIX 65 C704 1 -0.619697 -0.042361 1.223660 11.00000 0.14487 0.12916 = 0.28039 -0.06824 -0.10470 -0.01285 AFIX 43 H704 2 -0.642035 -0.020710 1.240034 11.00000 -1.20000 AFIX 65 C703 1 -0.585779 -0.072261 1.237637 11.00000 0.08717 0.11196 = 0.22614 -0.02132 -0.02509 -0.03405 N708 4 -0.553095 -0.103940 1.213680 11.00000 0.07271 0.12819 = 0.18002 -0.01839 -0.04746 -0.03258 C707 1 -0.554329 -0.105719 1.175745 11.00000 0.12375 0.09767 = 0.17601 0.01744 -0.06440 -0.04457 AFIX 0 O499 5 0.397143 -0.318325 0.617918 11.00000 0.13689 0.08398 = 0.25961 -0.02412 -0.08833 0.00857 C83A 1 0.197806 0.609051 1.245646 11.00000 0.12929 0.32203 = 0.15901 0.08426 -0.07706 -0.12609 O8X 5 -0.292818 0.157277 1.350173 11.00000 0.18143 0.14972 = 0.28256 -0.04646 -0.13108 0.01231 N230 4 0.223888 0.166930 0.625431 11.00000 0.06122 0.07248 = 0.14395 -0.04023 -0.02625 0.00903 AFIX 43 H230 2 0.249159 0.146449 0.626728 11.00000 -1.20000 AFIX 0 O802 5 0.172645 0.299018 1.286923 11.00000 0.09498 0.11095 = 0.13653 -0.03171 -0.03789 -0.00437 N803 4 0.141948 0.365210 1.262504 11.00000 0.10068 0.13891 = 0.16495 -0.00069 -0.05531 0.00375 AFIX 43 H803 2 0.151173 0.388739 1.244318 11.00000 -1.20000 AFIX 0 N932 4 0.040131 -0.004881 1.072143 11.00000 0.10774 0.20848 = 0.15812 -0.04044 -0.04873 0.03420 AFIX 43 H932 2 0.069014 -0.001932 1.051810 11.00000 -1.20000 AFIX 116 C231 1 0.238239 0.195345 0.592799 11.00000 0.11033 0.09938 = 0.15483 0.01181 -0.04920 0.00981 C232 1 0.205762 0.231078 0.583645 11.00000 0.08952 0.08228 = 0.18512 0.01924 -0.08190 -0.02445 AFIX 43 H232 2 0.171733 0.236822 0.601613 11.00000 -1.20000 AFIX 115 C233 1 0.223076 0.258408 0.548200 11.00000 0.15339 0.13076 = 0.21157 0.05636 -0.04798 0.03016 AFIX 43 H233 2 0.200879 0.282830 0.541943 11.00000 -1.20000 AFIX 115 C234 1 0.272866 0.250005 0.521909 11.00000 0.14915 0.25771 = 0.13552 0.00935 -0.07467 0.03832 AFIX 43 H234 2 0.284698 0.268683 0.497684 11.00000 -1.20000 AFIX 115 C235 1 0.305343 0.214272 0.531064 11.00000 0.09705 0.10981 = 0.16898 -0.00706 -0.05721 -0.02889 C236 1 0.288031 0.186942 0.566509 11.00000 0.09178 0.07389 = 0.16220 -0.02552 -0.05063 -0.02891 N237 4 0.320506 0.151208 0.575665 11.00000 0.11381 0.10584 = 0.12560 -0.05422 -0.06681 0.00337 C238 1 0.370296 0.142804 0.549375 11.00000 0.11781 0.09022 = 0.13265 -0.04212 -0.04598 -0.01030 C239 1 0.387611 0.170133 0.513930 11.00000 0.12547 0.10034 = 0.16136 -0.01652 -0.05667 -0.02640 AFIX 43 H239 2 0.421640 0.164389 0.495962 11.00000 -1.20000 AFIX 115 C240 1 0.355135 0.205867 0.504774 11.00000 0.11923 0.11346 = 0.15310 -0.00633 -0.03912 -0.03250 AFIX 0 C211 1 0.328797 -0.012552 0.620875 11.00000 0.06712 0.09668 = 0.21067 -0.04695 -0.01952 -0.02818 N85A 4 0.175302 0.631777 1.220598 11.00000 0.10073 0.13421 = 0.09258 -0.02425 -0.02961 -0.05250 AFIX 43 H85C 2 0.188717 0.625734 1.195967 11.00000 -1.20000 AFIX 0 N732 4 -0.642935 -0.160238 1.372114 11.00000 0.16200 0.09468 = 0.17810 -0.02682 -0.01600 -0.04129 AFIX 43 H732 2 -0.629801 -0.161079 1.391618 11.00000 -1.20000 AFIX 0 O43 5 0.855447 0.246712 0.731123 11.00000 0.15956 0.19326 = 0.23654 0.02439 -0.01967 0.01137 O466 5 0.038871 -0.147356 0.760904 11.00000 0.09437 0.09319 = 0.25091 -0.03416 -0.11292 -0.00787 O225 5 0.150446 0.077492 0.825795 11.00000 0.11862 0.13151 = 0.13442 -0.02211 -0.02421 -0.02801 O554 5 0.118541 -0.372366 0.843378 11.00000 0.10813 0.28037 = 0.36696 0.10540 -0.07775 -0.06676 O744 5 -0.667325 -0.005831 1.319413 11.00000 0.21220 0.23856 = 0.11673 -0.04412 -0.08594 0.05021 N761 4 -0.454301 0.273079 1.337688 11.00000 0.21310 AFIX 43 H761 2 -0.423643 0.258261 1.328947 11.00000 -1.20000 AFIX 0 C455 1 0.147145 -0.299676 0.617470 11.00000 0.13369 0.15300 = 0.32195 -0.05257 -0.00680 -0.05011 O22X 5 -0.009464 0.170229 0.835301 11.00000 0.10830 0.11372 = 0.18785 -0.02015 -0.03632 -0.03057 O28A 5 0.208029 0.891088 1.156336 11.00000 0.08227 0.07662 = 0.24018 -0.02342 -0.06106 -0.00179 C534 1 0.326918 -0.187488 0.788622 11.00000 0.16073 0.17084 = 0.12177 -0.02200 -0.07895 -0.02607 AFIX 13 H534 2 0.295415 -0.165852 0.792105 11.00000 -1.20000 AFIX 0 O910 5 -0.216541 0.172022 1.197647 11.00000 0.03755 0.19132 = 0.23248 -0.08231 -0.03172 -0.00930 N467 4 0.077493 -0.148976 0.698379 11.00000 0.12996 0.17862 = 0.09789 -0.03878 -0.00702 -0.02731 AFIX 43 H467 2 0.101548 -0.165608 0.681960 11.00000 -1.20000 AFIX 116 C831 1 0.122663 0.248967 1.218578 11.00000 0.15231 0.13837 = 0.06040 -0.02476 -0.04321 -0.03114 C832 1 0.155234 0.212440 1.226335 11.00000 0.11472 0.15364 = 0.12167 -0.01185 -0.05381 -0.04163 AFIX 43 H832 2 0.188339 0.206233 1.207401 11.00000 -1.20000 AFIX 115 C833 1 0.139367 0.184996 1.261796 11.00000 0.17934 0.08851 = 0.14267 -0.01056 -0.06137 -0.06155 AFIX 43 H833 2 0.161628 0.160032 1.267098 11.00000 -1.20000 AFIX 115 C834 1 0.090929 0.194078 1.289499 11.00000 0.17925 0.08590 = 0.12575 -0.01027 -0.05237 -0.07450 AFIX 43 H834 2 0.080085 0.175321 1.313735 11.00000 -1.20000 AFIX 115 C835 1 0.058358 0.230604 1.281743 11.00000 0.16111 0.09950 = 0.10848 -0.01324 -0.03030 -0.06837 C836 1 0.074224 0.258049 1.246282 11.00000 0.18866 0.11068 = 0.07657 -0.03282 -0.02165 -0.01680 N837 4 0.041654 0.294576 1.238523 11.00000 0.13064 0.11512 = 0.15544 0.00018 -0.05521 -0.05822 C838 1 -0.006784 0.303659 1.266226 11.00000 0.12957 0.14997 = 0.19008 0.00536 -0.03848 -0.06103 C839 1 -0.022652 0.276215 1.301687 11.00000 0.17021 0.14415 = 0.13043 -0.04324 -0.05763 -0.06088 AFIX 43 H839 2 -0.055757 0.282423 1.320621 11.00000 -1.20000 AFIX 115 C840 1 0.009918 0.239688 1.309446 11.00000 0.17986 0.10381 = 0.09720 -0.03815 -0.01770 -0.06812 AFIX 116 N38 4 0.745621 0.366426 0.669509 11.00000 0.11038 0.11932 = 0.16472 -0.01744 -0.05845 -0.03446 C39 1 0.739746 0.372914 0.708218 11.00000 0.20222 0.18099 = 0.18676 -0.05354 -0.08847 -0.02867 C40 1 0.774840 0.350974 0.726106 11.00000 0.20968 0.24311 = 0.15929 -0.06244 -0.08697 -0.02048 AFIX 43 H40 2 0.770825 0.355408 0.752562 11.00000 -1.20000 AFIX 115 C41 1 0.815808 0.322545 0.705284 11.00000 0.20065 0.12154 = 0.14262 0.01898 -0.04761 -0.05615 C36 1 0.821683 0.316057 0.666575 11.00000 0.13088 0.13507 = 0.15094 0.00243 -0.04307 -0.02748 C37 1 0.786590 0.337997 0.648687 11.00000 0.11066 0.14275 = 0.16117 -0.01442 -0.04740 -0.04049 C32 1 0.792463 0.331510 0.609977 11.00000 0.15887 0.11388 = 0.16753 -0.01581 -0.06699 -0.03127 C33 1 0.833430 0.303082 0.589155 11.00000 0.19692 0.05281 = 0.17098 -0.02728 -0.08319 -0.03539 AFIX 43 H33 2 0.837445 0.298648 0.562699 11.00000 -1.20000 AFIX 115 C34 1 0.868525 0.281142 0.607042 11.00000 0.13759 0.13623 = 0.17148 -0.02078 -0.05276 -0.02268 AFIX 43 H34 2 0.896524 0.261713 0.592811 11.00000 -1.20000 AFIX 115 C35 1 0.862651 0.287629 0.645751 11.00000 0.12263 0.11992 = 0.17797 -0.01929 -0.06151 -0.03857 AFIX 43 H35 2 0.886637 0.272633 0.657976 11.00000 -1.20000 AFIX 0 O540 5 0.312514 -0.249142 0.840957 11.00000 0.10241 0.12648 = 0.14597 -0.02046 -0.04332 -0.00587 C154 1 0.913149 0.259852 0.495169 11.00000 0.14162 0.09354 = 0.18215 -0.01893 -0.06496 -0.02249 C503 1 0.175493 -0.124472 0.735357 11.00000 0.02913 0.14294 = 0.11002 -0.00363 -0.04278 -0.02419 AFIX 23 H50A 2 0.200330 -0.117879 0.749432 11.00000 -1.20000 H50B 2 0.143159 -0.137736 0.754941 11.00000 -1.20000 AFIX 0 N68A 4 0.299575 0.598138 1.110294 11.00000 0.04647 0.07470 = 0.13747 -0.01547 -0.00182 -0.02596 AFIX 43 H68A 2 0.275968 0.614031 1.127651 11.00000 -1.20000 AFIX 0 C539 1 0.308134 -0.234659 0.813265 11.00000 0.05328 0.13180 = 0.11701 -0.04685 -0.00305 0.04702 C709 1 -0.517064 -0.142857 1.152284 11.00000 0.15950 0.10716 = 0.20413 -0.05906 -0.00847 -0.04227 C49 1 0.635008 0.475506 0.709428 11.00000 0.07572 0.08966 = 0.14394 -0.03344 -0.02351 -0.03058 AFIX 23 H49G 2 0.606321 0.461351 0.731891 11.00000 -1.20000 H49H 2 0.650153 0.500532 0.719313 11.00000 -1.20000 AFIX 0 N52B 4 0.301327 0.786907 0.916449 11.00000 0.16047 0.15111 = 0.15332 -0.02886 -0.05078 -0.02493 AFIX 43 H52B 2 0.305889 0.778252 0.892934 11.00000 -1.20000 AFIX 0 O898 5 0.070035 0.198962 0.921811 11.00000 0.10986 0.14562 = 0.11456 0.00134 0.00959 -0.02805 N339 4 0.251594 0.453987 0.704426 11.00000 0.17040 0.14639 = 0.22089 -0.07439 -0.09486 0.01290 AFIX 43 H339 2 0.262124 0.432464 0.719616 11.00000 -1.20000 AFIX 0 C282 1 0.466718 0.153146 0.683243 11.00000 0.07715 0.08769 = 0.14299 -0.01863 -0.01265 -0.03525 N4A 4 0.532511 0.736785 1.064860 11.00000 0.18840 0.18451 = 0.26446 -0.04969 -0.09364 -0.02409 AFIX 43 H4A 2 0.518001 0.756327 1.082752 11.00000 -1.20000 AFIX 0 C948 1 0.131455 -0.060942 1.234999 11.00000 0.16690 0.14769 = 0.15420 -0.03547 -0.05963 0.02837 AFIX 23 H94A 2 0.098788 -0.041204 1.242174 11.00000 -1.20000 H94B 2 0.140209 -0.065724 1.206918 11.00000 -1.20000 AFIX 0 O57A 5 0.190227 0.783347 1.204146 11.00000 0.09113 0.15364 = 0.25677 -0.08065 -0.00623 -0.00958 O45 5 0.842102 0.317035 0.769343 11.00000 0.15769 0.24003 = 0.19062 0.00255 -0.08908 -0.03398 N30B 4 0.021032 0.596800 1.160564 11.00000 0.09100 0.08781 = 0.12270 -0.04718 -0.02086 0.00338 AFIX 43 H30C 2 0.047818 0.576597 1.155252 11.00000 -1.20000 AFIX 0 O482 5 0.006547 -0.019142 0.553246 11.00000 0.36908 0.20512 = 0.18005 -0.02589 -0.09378 0.02954 O23X 5 0.084227 0.239674 0.787934 11.00000 0.10270 0.17351 = 0.27670 -0.03455 -0.06955 0.00388 O844 5 0.031649 0.204647 1.372059 11.00000 0.17335 0.22756 = 0.13207 0.02410 -0.05691 -0.09467 C4B 1 0.195292 0.569382 1.073928 11.00000 0.13916 0.09218 = 0.23111 -0.09475 -0.07703 0.03256 AFIX 23 H4BA 2 0.169164 0.561567 1.061358 11.00000 -1.20000 H4BB 2 0.225658 0.583802 1.053021 11.00000 -1.20000 AFIX 0 O26 5 0.653382 0.414179 0.453907 11.00000 0.17014 0.21780 = 0.16568 0.03107 -0.05736 -0.04021 N430 4 -0.026024 -0.275254 0.738909 11.00000 0.05726 0.05785 = 0.12347 -0.02912 -0.03589 -0.02169 AFIX 43 H430 2 -0.022211 -0.267624 0.714016 11.00000 -1.20000 AFIX 0 O843 5 -0.026856 0.166007 1.346847 11.00000 0.17335 0.22756 = 0.13207 0.02410 -0.05691 -0.09467 AFIX 66 C303 1 0.416740 0.344592 0.625962 11.00000 0.05751 0.10582 = 0.14869 0.02846 0.01076 -0.03530 N308 4 0.452501 0.319109 0.641275 11.00000 0.11803 0.09290 = 0.21257 -0.01289 -0.08080 -0.01863 C307 1 0.503726 0.310360 0.617307 11.00000 0.04124 0.09408 = 0.15829 -0.04842 -0.00813 -0.02439 C306 1 0.519190 0.327094 0.578025 11.00000 0.09901 0.10819 = 0.18536 -0.02168 -0.00359 -0.05438 AFIX 43 H306 2 0.554200 0.321114 0.561644 11.00000 -1.20000 AFIX 65 C305 1 0.483429 0.352577 0.562712 11.00000 0.15775 0.10590 = 0.21419 0.00530 -0.02139 -0.03412 AFIX 43 H305 2 0.493998 0.364014 0.535865 11.00000 -1.20000 AFIX 65 C304 1 0.432204 0.361327 0.586679 11.00000 0.15775 0.10590 = 0.21419 0.00530 -0.02139 -0.03412 AFIX 43 H304 2 0.407764 0.378744 0.576213 11.00000 -1.20000 AFIX 0 O99A 5 0.007000 0.774687 1.124006 11.00000 0.12895 0.14615 = 0.29479 -0.06579 -0.11606 0.02460 O4X 5 -0.338863 0.294920 1.452032 11.00000 0.18489 0.19884 = 0.17481 -0.01538 -0.03311 -0.03091 C152 1 0.971176 0.262459 0.493525 11.00000 0.11452 0.09670 = 0.22372 -0.07295 -0.04412 0.01772 AFIX 13 H152 2 0.967357 0.258056 0.522043 11.00000 -1.20000 AFIX 0 C309 1 0.533875 0.283856 0.637897 11.00000 0.09068 0.19851 = 0.25944 -0.03833 -0.06392 -0.03609 C855 1 0.063170 0.333511 1.069875 11.00000 0.03699 0.14269 = 0.09731 -0.04390 -0.02683 -0.01446 N85 4 0.740278 0.582544 0.618029 11.00000 0.04493 0.10940 = 0.18519 -0.07401 -0.04020 0.00010 AFIX 43 H85 2 0.771143 0.568294 0.608580 11.00000 -1.20000 AFIX 0 O84A 5 0.186086 0.608911 1.281424 11.00000 0.20119 0.34245 = 0.16812 0.02109 -0.11070 -0.00190 C858 1 0.116076 0.265923 1.071998 11.00000 0.10168 0.11928 = 0.07160 0.00541 -0.01241 0.01090 AFIX 23 H85A 2 0.107789 0.254219 1.049829 11.00000 -1.20000 H85B 2 0.150378 0.282020 1.061483 11.00000 -1.20000 AFIX 0 O20X 5 0.003504 0.253508 0.882893 11.00000 0.11366 0.13448 = 0.19345 -0.03058 -0.04248 -0.03840 C950 1 0.085714 -0.139069 1.242918 11.00000 0.12832 0.18201 = 0.14063 -0.00428 -0.05159 -0.00540 AFIX 23 H95A 2 0.051343 -0.122385 1.246022 11.00000 -1.20000 H95B 2 0.078195 -0.168558 1.260236 11.00000 -1.20000 AFIX 0 C902 1 0.001901 0.094035 1.154097 11.00000 0.05684 0.17869 = 0.12588 -0.03488 -0.03663 0.00730 AFIX 23 H90A 2 0.030564 0.094694 1.165970 11.00000 -1.20000 H90B 2 0.003355 0.062912 1.144176 11.00000 -1.20000 AFIX 0 C763 1 -0.428019 0.274844 1.400078 11.00000 0.10611 O964 5 0.387519 0.241485 1.197358 11.00000 0.26843 N31A 4 0.389576 0.727619 1.070666 11.00000 0.13968 0.25006 = 0.26703 0.02693 -0.10817 -0.12127 AFIX 43 H31A 2 0.385271 0.721645 1.095799 11.00000 -1.20000 AFIX 0 N857 4 0.074263 0.299423 1.091044 11.00000 0.15506 0.13719 = 0.13797 -0.03315 -0.05056 -0.03395 AFIX 43 H857 2 0.057565 0.295783 1.116360 11.00000 -1.20000 AFIX 0 C759 1 -0.480152 0.275041 1.311162 11.00000 0.24053 C351 1 0.139360 0.398840 0.585333 11.00000 0.13544 0.11582 = 0.20951 -0.02561 -0.13051 0.00107 N267 4 0.374883 0.252286 0.611509 11.00000 0.06495 0.10751 = 0.18521 0.00711 -0.05702 -0.00514 AFIX 43 H267 2 0.375319 0.242914 0.635315 11.00000 -1.20000 AFIX 0 C628 1 -0.369110 0.103436 1.246385 11.00000 0.11684 0.08055 = 0.14508 -0.05996 -0.04693 -0.01140 C726 1 -0.487597 -0.241640 1.296842 11.00000 0.06783 0.08190 = 0.20891 -0.03962 -0.06235 -0.02788 C702 1 -0.575773 -0.069044 1.274259 11.00000 0.06157 0.19953 = 0.12567 0.00624 -0.02872 -0.01514 AFIX 23 H70B 2 -0.574200 -0.035488 1.277931 11.00000 -1.20000 H70C 2 -0.606294 -0.082315 1.295727 11.00000 -1.20000 AFIX 0 C1 1 0.707978 0.229641 0.606482 11.00000 0.04170 0.27798 = 0.29196 -0.05192 -0.00232 -0.07389 AFIX 23 H1A 2 0.724433 0.259588 0.593387 11.00000 -1.20000 H1B 2 0.669286 0.232271 0.611160 11.00000 -1.20000 AFIX 0 N532 4 0.352320 -0.190744 0.746799 11.00000 0.12172 0.13756 = 0.12304 -0.02811 -0.06384 -0.00642 AFIX 43 H532 2 0.377559 -0.212053 0.739276 11.00000 -1.20000 AFIX 0 C938 1 0.087527 -0.038762 1.118412 11.00000 0.11492 0.25888 = 0.14900 0.03364 -0.04700 0.05955 C354 1 0.072188 0.353406 0.601290 11.00000 0.19361 0.12810 = 0.24655 -0.01233 -0.14874 -0.02214 AFIX 13 H354 2 0.083850 0.357591 0.572049 11.00000 -1.20000 AFIX 116 C285 1 0.404751 0.177621 0.750088 11.00000 0.05844 0.09637 = 0.15143 -0.02071 -0.02778 -0.03189 C286 1 0.414303 0.142163 0.776285 11.00000 0.06082 0.08000 = 0.17161 -0.02772 -0.04805 -0.01979 AFIX 43 H286 2 0.439794 0.118105 0.767066 11.00000 -1.20000 AFIX 115 C287 1 0.386559 0.141904 0.815972 11.00000 0.08228 0.08453 = 0.16446 -0.02034 -0.05866 -0.03139 AFIX 43 H287 2 0.393088 0.117670 0.833876 11.00000 -1.20000 AFIX 115 C288 1 0.349261 0.177104 0.829462 11.00000 0.07802 0.09963 = 0.15457 0.00494 -0.02556 -0.02868 AFIX 43 H288 2 0.330299 0.176927 0.856586 11.00000 -1.20000 AFIX 115 C289 1 0.339708 0.212562 0.803265 11.00000 0.08050 0.08749 = 0.12986 -0.02990 -0.04738 -0.02415 C290 1 0.367453 0.212822 0.763578 11.00000 0.09380 0.10446 = 0.13029 -0.01991 -0.03412 -0.01487 N291 4 0.357902 0.248279 0.737380 11.00000 0.08297 0.09531 = 0.14332 -0.02230 -0.05804 -0.04293 C292 1 0.320605 0.283479 0.750869 11.00000 0.13215 0.08657 = 0.12478 -0.02582 -0.05636 -0.03098 C293 1 0.292859 0.283221 0.790555 11.00000 0.16158 0.10587 = 0.10941 -0.05017 -0.08885 -0.00699 AFIX 43 H293 2 0.267368 0.307279 0.799774 11.00000 -1.20000 AFIX 115 C294 1 0.302411 0.247764 0.816753 11.00000 0.08050 0.08749 = 0.12986 -0.02990 -0.04738 -0.02415 AFIX 0 C933 1 0.037408 -0.040880 1.105356 11.00000 0.16079 0.12906 = 0.22440 -0.02914 -0.10829 -0.02035 AFIX 13 H933 2 0.003838 -0.038202 1.127583 11.00000 -1.20000 AFIX 0 O33B 5 0.063927 0.575974 1.081803 11.00000 0.06713 0.15862 = 0.12482 -0.02893 -0.04603 0.00150 C134 1 1.065355 0.588440 0.429017 11.00000 0.10752 0.23089 = 0.17946 -0.05349 -0.05083 -0.08397 AFIX 13 H134 2 1.077156 0.590143 0.452445 11.00000 -1.20000 AFIX 0 C535 1 0.366513 -0.165682 0.805812 11.00000 0.14475 AFIX 23 H53A 2 0.348289 -0.164063 0.834150 11.00000 -1.20000 H53B 2 0.396572 -0.188224 0.803354 11.00000 -1.20000 AFIX 0 N58A 4 0.241133 0.740051 1.161906 11.00000 0.04248 0.10014 = 0.07857 -0.00719 -0.00878 -0.03169 AFIX 43 H58A 2 0.270988 0.723590 1.156124 11.00000 -1.20000 AFIX 0 O279 5 0.622391 0.182170 0.532351 11.00000 0.15255 0.16625 = 0.21745 0.01995 -0.08107 -0.07945 O958 5 0.269435 0.160212 1.165101 11.00000 0.13723 0.13678 = 0.20368 -0.03946 -0.10120 0.01097 O25B 5 -0.062938 0.643865 1.335579 11.00000 0.15161 0.22094 = 0.10404 -0.04882 -0.02781 -0.04522 O98A 5 -0.042892 0.758939 1.196676 11.00000 0.09362 0.21843 = 0.16434 -0.00664 -0.01181 -0.03824 C960 1 0.298810 0.229055 1.205385 11.00000 0.13878 0.11810 = 0.16592 0.01273 -0.06852 -0.04077 AFIX 13 H960 2 0.272472 0.238154 1.191347 11.00000 -1.20000 AFIX 66 C662 1 -0.500485 0.044930 1.293585 11.00000 0.06832 0.17690 = 0.17382 -0.08426 0.00147 -0.04447 AFIX 43 H662 2 -0.530062 0.065446 1.294980 11.00000 -1.20000 AFIX 65 C661 1 -0.480313 0.038475 1.324780 11.00000 0.11029 0.16544 = 0.20025 -0.09635 -0.03307 -0.07184 AFIX 43 H661 2 -0.496102 0.054579 1.347495 11.00000 -1.20000 AFIX 65 C660 1 -0.437038 0.008457 1.322740 11.00000 0.14128 0.19769 = 0.14891 -0.05740 -0.02449 -0.04628 AFIX 43 H660 2 -0.423251 0.004045 1.344060 11.00000 -1.20000 AFIX 65 C659 1 -0.413935 -0.015106 1.289504 11.00000 0.11714 0.08932 = 0.13282 -0.01335 -0.02481 -0.05518 N664 4 -0.434107 -0.008651 1.258308 11.00000 0.10327 0.10154 = 0.13031 -0.04688 -0.01998 -0.02052 C663 1 -0.477382 0.021367 1.260349 11.00000 0.07273 0.10686 = 0.14725 -0.04052 -0.01165 -0.04210 AFIX 0 C1B 1 0.142303 0.640414 1.098995 11.00000 0.05702 0.10957 = 0.11770 -0.01348 -0.01826 -0.02595 AFIX 66 C807 1 -0.016077 0.455677 1.299551 11.00000 0.07886 0.11006 = 0.10501 -0.03678 -0.00205 -0.03687 AFIX 43 H807 2 -0.042477 0.471217 1.318952 11.00000 -1.20000 AFIX 65 C806 1 0.016678 0.421564 1.310541 11.00000 0.10700 0.13148 = 0.10997 -0.00956 0.00684 -0.02030 AFIX 43 H806 2 0.012663 0.413788 1.337452 11.00000 -1.20000 AFIX 65 C805 1 0.055305 0.398827 1.282155 11.00000 0.11503 0.11720 = 0.10311 -0.03651 -0.01868 -0.03115 N810 4 0.061178 0.410204 1.242779 11.00000 0.10184 0.08229 = 0.10659 -0.03470 -0.02760 -0.03694 C809 1 0.028425 0.444318 1.231789 11.00000 0.12643 0.11105 = 0.10768 -0.02027 0.00349 0.00419 C808 1 -0.010203 0.467054 1.260175 11.00000 0.07691 0.15368 = 0.10474 -0.03858 -0.00347 -0.01968 AFIX 43 H808 2 -0.032589 0.490370 1.252663 11.00000 -1.20000 AFIX 66 C10A 1 0.474143 0.694699 1.190595 11.00000 0.16398 0.18328 = 0.27493 0.00075 -0.15803 -0.04328 C9A 1 0.498005 0.657826 1.207229 11.00000 0.16869 0.21567 = 0.30882 0.05659 -0.15514 -0.05459 AFIX 43 H9A 2 0.487285 0.651216 1.234847 11.00000 -1.20000 AFIX 65 C8A 1 0.537550 0.630625 1.183455 11.00000 0.22960 0.22247 = 0.34397 0.01090 -0.20870 0.00317 AFIX 43 H8A 2 0.553858 0.605424 1.194824 11.00000 -1.20000 AFIX 65 C7A 1 0.553235 0.640296 1.143046 11.00000 0.19452 0.12576 = 0.33938 -0.03419 -0.21539 0.00054 AFIX 43 H7A 2 0.580263 0.621705 1.126798 11.00000 -1.20000 AFIX 65 C6A 1 0.529374 0.677169 1.126412 11.00000 0.09594 0.12941 = 0.30970 0.00399 -0.13223 -0.02655 N11A 4 0.489828 0.704370 1.150186 11.00000 0.12605 0.18756 = 0.27793 0.02377 -0.12657 0.02301 AFIX 0 C329 1 0.359930 0.419242 0.740612 11.00000 0.08468 0.08307 = 0.14700 -0.02423 -0.04666 -0.00916 O44 5 0.908115 0.306277 0.710303 11.00000 0.15769 0.24003 = 0.19062 0.00255 -0.08908 -0.03398 C31B 1 -0.003264 0.616702 1.130388 11.00000 0.11811 0.09797 = 0.13302 -0.01030 -0.03472 -0.03602 AFIX 23 H31B 2 -0.007257 0.651077 1.131472 11.00000 -1.20000 H31C 2 -0.039125 0.603864 1.136815 11.00000 -1.20000 AFIX 0 C43B 1 0.107946 0.753891 1.003524 11.00000 0.24791 0.08573 = 0.17532 -0.04140 -0.04136 -0.02752 AFIX 13 H43B 2 0.080158 0.772696 0.995139 11.00000 -1.20000 AFIX 0 O644 5 -0.542807 0.136313 1.095673 11.00000 0.20667 0.31333 = 0.22095 -0.06340 -0.08008 0.06960 N555 4 0.059654 -0.334291 0.890293 11.00000 0.14723 0.13919 = 0.14616 -0.02035 -0.08283 0.00566 AFIX 43 H555 2 0.054373 -0.323230 0.913071 11.00000 -1.20000 AFIX 0 O7X 5 -0.331209 0.156680 1.437538 11.00000 0.28076 N4 4 0.689627 0.253121 0.660973 11.00000 0.11380 0.15025 = 0.14870 -0.00925 -0.04311 -0.05346 AFIX 43 H4 2 0.671206 0.272918 0.649910 11.00000 -1.20000 AFIX 0 C935 1 -0.000468 -0.091512 1.068103 11.00000 0.10580 0.09767 = 0.09435 -0.00238 -0.00138 -0.01699 AFIX 13 H935 2 -0.003413 -0.061809 1.051861 11.00000 -1.20000 AFIX 0 O923 5 -0.138100 0.307830 0.969718 11.00000 0.31926 0.16310 = 0.49068 0.03919 -0.23102 -0.05698 N358 4 0.070408 0.271671 0.590228 11.00000 0.08346 0.14836 = 0.18316 0.01850 -0.03707 -0.00836 AFIX 43 H358 2 0.066815 0.282986 0.567672 11.00000 -1.20000 AFIX 0 C934 1 0.043162 -0.087973 1.088002 11.00000 0.07093 0.13828 = 0.09393 0.00976 -0.05636 -0.02866 AFIX 23 H93A 2 0.039485 -0.113796 1.108934 11.00000 -1.20000 H93B 2 0.078681 -0.090851 1.068451 11.00000 -1.20000 AFIX 0 N560 4 -0.033324 -0.380578 0.852437 11.00000 0.14323 0.20787 = 0.13767 -0.05694 -0.09363 0.02415 AFIX 43 H560 2 -0.023947 -0.361617 0.830827 11.00000 -1.20000 AFIX 0 O446 5 -0.055931 -0.124865 0.626049 11.00000 0.16959 0.14585 = 0.24119 0.02094 -0.10539 -0.05749 O866 5 0.035289 0.147613 1.229145 11.00000 0.13130 0.13132 = 0.16735 -0.02551 -0.03872 -0.02624 O62B 5 0.504351 0.834081 0.887689 11.00000 0.16999 C340 1 0.205133 0.445984 0.693243 11.00000 0.11883 0.16135 = 0.14900 0.02970 -0.04086 -0.01371 AFIX 13 H340 2 0.185057 0.476548 0.695243 11.00000 -1.20000 AFIX 0 O9X 5 -0.450444 0.127829 1.457733 11.00000 0.20420 0.14529 = 0.17579 -0.02083 -0.01176 -0.01781 C458 1 0.144800 -0.306564 0.678763 11.00000 0.05431 0.22449 = 0.20671 -0.12667 -0.03560 0.03142 AFIX 23 H45A 2 0.183956 -0.307845 0.671092 11.00000 -1.20000 H45B 2 0.131642 -0.338881 0.682375 11.00000 -1.20000 AFIX 0 C45B 1 0.157964 0.754825 0.967532 11.00000 0.16153 0.16387 = 0.14187 -0.04111 -0.08294 -0.01753 N951 4 0.109157 -0.153719 1.196384 11.00000 0.19743 AFIX 137 H95C 2 0.113101 -0.127328 1.179618 11.00000 -1.20000 H95D 2 0.085945 -0.172909 1.191933 11.00000 -1.20000 H95E 2 0.141066 -0.168819 1.192513 11.00000 -1.20000 AFIX 0 C743 1 -0.662706 0.011667 1.348609 11.00000 0.03736 0.18358 = 0.08107 -0.01055 0.00686 -0.01495 O402 5 -0.191663 -0.269399 0.800183 11.00000 0.11790 0.17820 = 0.21944 -0.04499 -0.03777 -0.05414 O3X 5 -0.250582 0.279450 1.487038 11.00000 0.15385 0.41445 = 0.43360 -0.24807 -0.11928 0.00132 C538 1 0.348980 -0.079361 0.803377 11.00000 0.15777 AFIX 137 H53C 2 0.327465 -0.088571 0.830375 11.00000 -1.50000 H53D 2 0.326209 -0.075407 0.786649 11.00000 -1.50000 H53E 2 0.366275 -0.049740 0.802414 11.00000 -1.50000 AFIX 0 C801 1 0.176554 0.330532 1.264122 11.00000 0.14110 0.12016 = 0.08177 0.00408 -0.06206 -0.02715 C762 1 -0.460731 0.286930 1.374096 11.00000 0.09935 AFIX 23 H76A 2 -0.497062 0.277650 1.390005 11.00000 -1.20000 H76B 2 -0.461628 0.321597 1.370693 11.00000 -1.20000 AFIX 0 C12A 1 0.430881 0.727483 1.212369 11.00000 0.05624 0.14239 = 0.23598 -0.01310 -0.04798 -0.03096 AFIX 66 C10 1 0.582373 0.348892 0.733599 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 C9 1 0.567807 0.343049 0.774197 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 AFIX 43 H9 2 0.540751 0.362492 0.789453 11.00000 -1.20000 AFIX 65 C8 1 0.592827 0.308758 0.792473 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 AFIX 43 H8 2 0.582872 0.304765 0.820220 11.00000 -1.20000 AFIX 65 C7 1 0.632414 0.280310 0.770151 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 AFIX 43 H7 2 0.649514 0.256874 0.782642 11.00000 -1.20000 AFIX 65 C6 1 0.646981 0.286153 0.729553 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 N11 4 0.621961 0.320443 0.711277 11.00000 0.13708 0.24128 = 0.18427 -0.01092 -0.07259 -0.06558 AFIX 0 O6X 5 -0.238182 0.206757 1.418128 11.00000 0.23832 0.22229 = 0.42887 0.11190 -0.24128 -0.10496 AFIX 116 N92A 4 0.137483 0.659150 1.162396 11.00000 0.10711 0.11645 = 0.14042 -0.00050 -0.03703 -0.05346 C93A 1 0.121387 0.673223 1.129966 11.00000 0.12408 0.12196 = 0.14347 0.00104 -0.04915 -0.04311 C94A 1 0.082385 0.707932 1.132329 11.00000 0.14204 0.10420 = 0.10241 -0.01999 -0.04908 -0.04130 AFIX 43 H94J 2 0.071385 0.717550 1.110165 11.00000 -1.20000 AFIX 115 C95A 1 0.059479 0.728567 1.167123 11.00000 0.13922 0.12541 = 0.09694 -0.01746 -0.04624 -0.06777 C90A 1 0.075575 0.714494 1.199553 11.00000 0.14092 0.14186 = 0.09648 -0.01971 -0.04142 -0.02867 C91A 1 0.114576 0.679786 1.197190 11.00000 0.10610 0.12159 = 0.16002 -0.02913 -0.04931 -0.05177 C86A 1 0.130673 0.665711 1.229619 11.00000 0.04324 0.15572 = 0.14746 -0.04003 -0.02255 -0.04072 C87A 1 0.107768 0.686346 1.264412 11.00000 0.10602 0.13221 = 0.12863 -0.01413 0.00162 -0.06561 AFIX 43 H87A 2 0.118769 0.676727 1.286576 11.00000 -1.20000 AFIX 115 C88A 1 0.068766 0.721054 1.266777 11.00000 0.13924 0.14970 = 0.09750 -0.05600 -0.01232 -0.03124 AFIX 43 H88A 2 0.053112 0.735157 1.290557 11.00000 -1.20000 AFIX 115 C89A 1 0.052670 0.735128 1.234347 11.00000 0.14962 0.15773 = 0.10456 -0.03300 -0.02916 -0.05740 AFIX 43 H89A 2 0.026013 0.758850 1.235963 11.00000 -1.20000 AFIX 0 O681 5 -0.452161 -0.096279 1.024214 11.00000 0.18654 0.20820 = 0.21010 -0.03182 -0.08331 -0.03492 C356 1 0.079316 0.300916 0.614073 11.00000 0.19361 0.12810 = 0.24655 -0.01233 -0.14874 -0.02214 C542 1 0.262699 -0.307213 0.808944 11.00000 0.07577 0.13323 = 0.11541 -0.00737 -0.04659 0.02357 AFIX 13 H542 2 0.289427 -0.325209 0.819120 11.00000 -1.20000 AFIX 0 O161 5 0.864596 0.134963 0.491392 11.00000 0.33800 O679 5 -0.361011 -0.108984 1.012586 11.00000 0.46046 0.28641 = 0.18826 -0.11937 -0.03522 -0.06632 C942 1 0.199301 0.026354 1.087217 11.00000 0.15796 AFIX 137 H94C 2 0.228884 0.036891 1.094638 11.00000 -1.50000 H94D 2 0.181333 0.053558 1.078000 11.00000 -1.50000 H94E 2 0.212774 0.005426 1.066267 11.00000 -1.50000 AFIX 0 O1X 5 -0.250977 0.368940 1.425867 11.00000 0.16083 0.09806 = 0.24944 0.01427 -0.05136 -0.00917 O297 5 0.221918 0.286330 0.866256 11.00000 0.09489 0.11857 = 0.16781 -0.02417 -0.02097 -0.03463 O11X 5 -0.477638 0.162749 1.386711 11.00000 0.08919 0.15646 = 0.13048 -0.02066 -0.04072 -0.01597 C730 1 -0.614838 -0.179116 1.337836 11.00000 0.08084 0.09864 = 0.16208 -0.02320 -0.01728 -0.04101 O27 5 0.614011 0.483483 0.480312 11.00000 0.14706 0.24079 = 0.24590 -0.01067 -0.04175 -0.04675 C138 1 1.120898 0.706005 0.366656 11.00000 0.19216 AFIX 137 H13A 2 1.105805 0.704528 0.345405 11.00000 -1.50000 H13C 2 1.158083 0.695510 0.358057 11.00000 -1.50000 H13D 2 1.118640 0.738332 0.373669 11.00000 -1.50000 AFIX 0 C946 1 0.176606 0.017097 1.220796 11.00000 0.11056 0.08124 = 0.15207 -0.02210 -0.04355 -0.00993 AFIX 13 H946 2 0.141561 0.032085 1.233969 11.00000 -1.20000 AFIX 0 C51C 1 0.197501 0.977792 0.902665 11.00000 0.19851 0.12767 = 0.21608 -0.03799 -0.10502 -0.06299 AFIX 23 H51A 2 0.171960 0.958987 0.924273 11.00000 -1.20000 H51B 2 0.221241 0.993134 0.913738 11.00000 -1.20000 AFIX 0 C59B 1 0.473095 0.853997 0.972868 11.00000 0.21238 0.22271 = 0.15318 -0.01644 -0.08476 -0.07493 AFIX 23 H59A 2 0.450447 0.859854 0.999621 11.00000 -1.20000 H59B 2 0.502667 0.876092 0.966085 11.00000 -1.20000 AFIX 0 C937 1 0.002413 -0.135448 1.044542 11.00000 0.15683 AFIX 137 H93C 2 -0.028513 -0.135050 1.035395 11.00000 -1.50000 H93D 2 0.002735 -0.164172 1.061584 11.00000 -1.50000 H93E 2 0.034806 -0.134424 1.022006 11.00000 -1.50000 AFIX 0 N151 4 1.001005 0.306798 0.482018 11.00000 0.15299 0.06132 = 0.17108 -0.04540 -0.06900 0.01210 AFIX 43 H151 2 0.995204 0.326550 0.463511 11.00000 -1.20000 AFIX 0 C947 1 0.176654 -0.033595 1.240201 11.00000 0.11600 0.10292 = 0.14290 -0.01698 -0.00230 -0.04507 AFIX 23 H94F 2 0.211056 -0.049398 1.227992 11.00000 -1.20000 H94G 2 0.171825 -0.032832 1.268410 11.00000 -1.20000 AFIX 0 C143 1 0.967234 0.457446 0.419405 11.00000 0.13856 AFIX 137 H14B 2 0.970586 0.427303 0.408191 11.00000 -1.50000 H14C 2 0.957127 0.481972 0.402076 11.00000 -1.50000 H14D 2 0.940010 0.455472 0.445142 11.00000 -1.50000 AFIX 0 N57B 4 0.412956 0.825334 0.948896 11.00000 0.20982 0.12746 = 0.22361 -0.04097 -0.04831 -0.05877 AFIX 43 H57B 2 0.417431 0.801811 0.965197 11.00000 -1.20000 AFIX 0 C139 1 1.073762 0.536969 0.420855 11.00000 0.12554 0.20011 = 0.15416 0.03537 -0.00555 -0.05124 C359 1 0.066590 0.221001 0.601347 11.00000 0.12553 0.17033 = 0.25190 0.07151 -0.07095 -0.05247 AFIX 13 H359 2 0.095012 0.210016 0.612947 11.00000 -1.20000 AFIX 0 C248 1 0.425113 0.067792 0.613751 11.00000 0.11657 0.13045 = 0.22640 -0.05135 -0.08755 -0.03999 AFIX 23 H24A 2 0.460722 0.081636 0.604868 11.00000 -1.20000 H24B 2 0.427850 0.037664 0.602034 11.00000 -1.20000 AFIX 66 C250 1 0.426377 0.021927 0.676694 11.00000 0.12184 0.05498 = 0.18798 -0.00570 -0.06151 -0.02150 AFIX 43 H250 2 0.453818 0.002054 0.662403 11.00000 -1.20000 AFIX 65 C249 1 0.406940 0.059136 0.657162 11.00000 0.12630 0.08505 = 0.15693 -0.00864 -0.06380 -0.01141 N254 4 0.366789 0.088214 0.678073 11.00000 0.09094 0.07717 = 0.19154 0.00681 -0.05441 -0.01796 C253 1 0.346076 0.080085 0.718516 11.00000 0.10150 0.11758 = 0.18647 -0.00154 -0.03916 0.00618 C252 1 0.365514 0.042877 0.738049 11.00000 0.17051 0.09131 = 0.18487 -0.02194 -0.07170 0.00842 AFIX 43 H252 2 0.351358 0.037321 0.765690 11.00000 -1.20000 AFIX 65 C251 1 0.405664 0.013798 0.717138 11.00000 0.14969 0.01916 = 0.18223 0.00674 -0.05536 -0.02498 AFIX 43 H251 2 0.418949 -0.011632 0.730488 11.00000 -1.20000 AFIX 0 C752 1 -0.642241 0.216238 1.348169 11.00000 0.15099 AFIX 137 H75A 2 -0.674745 0.229063 1.343534 11.00000 -1.50000 H75B 2 -0.621835 0.241793 1.351936 11.00000 -1.50000 H75C 2 -0.651407 0.194081 1.371628 11.00000 -1.50000 AFIX 0 C428 1 -0.005885 -0.316901 0.749125 11.00000 0.11868 0.06404 = 0.16772 -0.03819 -0.06946 -0.00345 AFIX 66 N464 4 0.100773 -0.237166 0.711119 11.00000 0.07032 0.12441 = 0.13967 0.00236 -0.02304 -0.00977 C463 1 0.080933 -0.211114 0.743236 11.00000 0.10300 0.13415 = 0.18516 -0.04866 -0.04205 0.00022 C462 1 0.081754 -0.229955 0.779955 11.00000 0.10300 0.13415 = 0.18516 -0.04866 -0.04205 0.00022 AFIX 43 H462 2 0.068194 -0.212150 0.801905 11.00000 -1.20000 AFIX 65 C461 1 0.102413 -0.274849 0.784558 11.00000 0.09357 0.16935 = 0.20226 -0.02673 -0.01258 -0.01070 AFIX 43 H461 2 0.102974 -0.287726 0.809655 11.00000 -1.20000 AFIX 65 C460 1 0.122253 -0.300902 0.752442 11.00000 0.06592 0.14144 = 0.18578 0.03914 -0.03509 -0.04470 AFIX 43 H460 2 0.136373 -0.331584 0.755589 11.00000 -1.20000 AFIX 65 C459 1 0.121433 -0.282061 0.715723 11.00000 0.05601 0.09841 = 0.18589 0.00959 -0.05127 -0.03919 AFIX 0 O897 5 0.139124 0.165406 0.941471 11.00000 0.12663 0.14083 = 0.10363 -0.00937 -0.05182 -0.01963 C531 1 0.339150 -0.163126 0.719659 11.00000 0.15309 0.12268 = 0.14399 -0.01111 -0.07728 -0.02248 C848 1 -0.055751 0.378585 1.192466 11.00000 0.14573 0.12826 = 0.15861 -0.05016 -0.03855 -0.03539 AFIX 23 H84A 2 -0.093977 0.371905 1.200168 11.00000 -1.20000 H84B 2 -0.053109 0.408315 1.203369 11.00000 -1.20000 AFIX 0 O310 5 0.580607 0.269051 0.619904 11.00000 0.10467 0.18121 = 0.24122 0.04064 -0.04260 -0.01935 N213 4 0.291231 0.017833 0.641174 11.00000 0.12152 0.11185 = 0.13487 -0.01904 -0.02667 -0.03040 AFIX 43 H213 2 0.279916 0.040024 0.626952 11.00000 -1.20000 AFIX 0 N701 4 -0.529957 -0.091338 1.277933 11.00000 0.05520 0.10792 = 0.17423 -0.03227 -0.01998 -0.00961 AFIX 43 H701 2 -0.508935 -0.102447 1.256439 11.00000 -1.20000 AFIX 0 N711 4 -0.487855 -0.161052 1.173275 11.00000 0.07572 0.13851 = 0.18478 0.01390 -0.05094 -0.02757 AFIX 43 H711 2 -0.491940 -0.150909 1.196226 11.00000 -1.20000 AFIX 0 C527 1 0.362179 -0.168866 0.614252 11.00000 0.08608 0.09190 = 0.11162 -0.02922 -0.04695 -0.03303 N13B 4 0.140898 0.506766 1.208607 11.00000 0.07556 0.09364 = 0.17020 -0.02586 -0.05973 -0.02049 AFIX 43 H13B 2 0.130282 0.528150 1.193360 11.00000 -1.20000 AFIX 0 O953 5 0.213486 0.048676 1.258500 11.00000 0.26940 0.45876 = 0.29823 -0.06128 -0.13174 -0.22909 C28B 1 -0.000253 0.611456 1.195809 11.00000 0.11407 0.17381 = 0.16558 -0.01955 0.02255 -0.00052 AFIX 116 N20B 4 0.061814 0.564666 1.222060 11.00000 0.09099 0.11061 = 0.09992 -0.00215 -0.04927 -0.05087 C21B 1 0.019827 0.596926 1.228638 11.00000 0.05305 0.15884 = 0.13736 0.03492 -0.04555 -0.00584 C22B 1 -0.005990 0.609276 1.266304 11.00000 0.07631 0.08248 = 0.11545 -0.03599 -0.00455 -0.00905 AFIX 43 H22B 2 -0.034685 0.631325 1.270800 11.00000 -1.20000 AFIX 115 C23B 1 0.010180 0.589367 1.297392 11.00000 0.06715 0.19148 = 0.13107 -0.00090 -0.01231 -0.04855 C18B 1 0.052166 0.557107 1.290815 11.00000 0.10568 0.14187 = 0.10638 -0.02197 -0.03127 -0.01941 C19B 1 0.077983 0.544757 1.253149 11.00000 0.08358 0.13294 = 0.10280 -0.01437 -0.03074 -0.02149 C14B 1 0.119970 0.512497 1.246569 11.00000 0.07635 0.14478 = 0.09143 -0.00819 -0.00436 -0.01722 C15B 1 0.136140 0.492587 1.277657 11.00000 0.11262 0.14885 = 0.12177 -0.01051 -0.03971 -0.01065 AFIX 43 H15B 2 0.164836 0.470539 1.273161 11.00000 -1.20000 AFIX 115 C16B 1 0.110324 0.504937 1.315323 11.00000 0.14183 0.16996 = 0.09943 0.02334 -0.01256 0.01608 AFIX 43 H16B 2 0.121376 0.491329 1.336570 11.00000 -1.20000 AFIX 115 C17B 1 0.068338 0.537196 1.321902 11.00000 0.10434 0.09377 = 0.11020 -0.01608 -0.03528 -0.03608 AFIX 43 H17B 2 0.050694 0.545636 1.347646 11.00000 -1.20000 AFIX 0 N502 4 0.199544 -0.158695 0.708230 11.00000 0.07658 0.15173 = 0.09446 -0.00669 -0.03663 -0.03371 AFIX 43 H502 2 0.200685 -0.152705 0.683653 11.00000 -1.20000 AFIX 0 S922 6 -0.144003 0.257843 0.966587 11.00000 0.13900 0.23084 = 0.20937 0.04196 -0.07164 -0.02699 O927 5 -0.012069 0.117025 0.978857 11.00000 0.12424 0.09356 = 0.14159 0.01754 -0.07003 -0.03169 C255 1 0.307867 0.113924 0.737570 11.00000 0.15062 0.15662 = 0.19135 -0.00750 -0.02076 0.03112 AFIX 116 C814 1 0.094954 0.433851 1.125523 11.00000 0.07236 0.08676 = 0.13784 -0.02501 -0.04698 -0.03793 C815 1 0.086387 0.471323 1.100611 11.00000 0.09466 0.07556 = 0.13378 -0.03047 -0.04780 -0.02769 AFIX 43 H815 2 0.060281 0.494669 1.110533 11.00000 -1.20000 AFIX 115 C816 1 0.116018 0.474635 1.061180 11.00000 0.06652 0.09278 = 0.13464 -0.02423 -0.04263 -0.04218 AFIX 43 H816 2 0.110163 0.500245 1.044154 11.00000 -1.20000 AFIX 115 C817 1 0.154215 0.440476 1.046662 11.00000 0.06401 0.10359 = 0.13151 0.00249 -0.02685 -0.03553 AFIX 43 H817 2 0.174467 0.442740 1.019713 11.00000 -1.20000 AFIX 115 C818 1 0.162782 0.403004 1.071574 11.00000 0.11381 0.14241 = 0.11702 0.00808 -0.02815 -0.01276 C819 1 0.133152 0.399692 1.111004 11.00000 0.05194 0.13412 = 0.11684 0.01093 -0.03817 -0.01655 N820 4 0.141717 0.362221 1.135918 11.00000 0.05510 0.09980 = 0.10073 -0.01380 -0.03341 -0.02570 C821 1 0.179914 0.328061 1.121400 11.00000 0.07707 0.09883 = 0.13865 0.01499 -0.00557 -0.01478 C822 1 0.209545 0.331372 1.081970 11.00000 0.12342 0.11385 = 0.13015 -0.02427 -0.01040 0.00750 AFIX 43 H822 2 0.235651 0.308026 1.072048 11.00000 -1.20000 AFIX 115 C823 1 0.200980 0.368843 1.057057 11.00000 0.13556 0.10182 = 0.12127 -0.01597 -0.04279 -0.03340 AFIX 0 N413 4 -0.040846 -0.302454 0.623108 11.00000 0.07998 0.12631 = 0.22349 0.00103 -0.07067 -0.05922 AFIX 43 H413 2 -0.054069 -0.296480 0.647767 11.00000 -1.20000 AFIX 0 C55B 1 0.382742 0.820238 0.927629 11.00000 0.14320 0.09819 = 0.15442 -0.06147 -0.01769 -0.01026 PART 1 O47A 5 0.426980 0.574121 1.193202 11.00000 0.19096 0.19649 = 0.24681 0.02734 -0.08743 -0.00665 PART 0 O56B 5 0.380213 0.848305 0.903234 11.00000 0.14654 0.20757 = 0.19592 0.01930 -0.02418 -0.06767 O683 5 -0.306975 -0.152048 1.133625 11.00000 0.10473 0.20383 = 0.26113 -0.02273 -0.04751 -0.01857 O352 5 0.147200 0.401270 0.548710 11.00000 0.43427 0.29021 = 0.21145 0.00532 -0.13492 -0.16958 C200 1 0.132083 0.115984 0.574320 11.00000 0.14660 0.11349 = 0.22933 -0.04330 -0.10796 -0.00492 AFIX 23 H20C 2 0.133966 0.130500 0.597513 11.00000 -1.20000 H20D 2 0.128572 0.081858 0.581707 11.00000 -1.20000 AFIX 0 O511 5 0.174788 0.004718 0.597194 11.00000 0.07403 0.09182 = 0.18202 -0.02027 -0.04140 -0.02418 C757 1 -0.435011 0.263864 1.240169 11.00000 0.17209 0.25521 = 0.24582 -0.05932 -0.09340 -0.05736 AFIX 23 H75D 2 -0.451089 0.294668 1.234899 11.00000 -1.20000 H75E 2 -0.435037 0.244176 1.219229 11.00000 -1.20000 AFIX 0 N247 4 0.389206 0.098758 0.600738 11.00000 0.04833 0.09990 = 0.11963 -0.00049 -0.02029 -0.00963 AFIX 43 H247 2 0.359976 0.110695 0.616364 11.00000 -1.20000 AFIX 0 S479 6 0.063793 -0.008547 0.548322 11.00000 0.19957 0.15207 = 0.28210 0.05075 -0.12447 -0.03610 O481 5 0.096786 -0.009626 0.506472 11.00000 0.30370 0.17002 = 0.34923 0.07185 -0.08474 0.01642 N613 4 -0.215753 0.068951 1.140764 11.00000 0.10118 0.12062 = 0.11660 0.00908 -0.02209 -0.05437 AFIX 43 H613 2 -0.243675 0.087274 1.149658 11.00000 -1.20000 AFIX 0 S722 6 -0.329766 -0.329977 1.204641 11.00000 0.15856 0.24362 = 0.37261 -0.12304 -0.14325 0.03830 O723 5 -0.326848 -0.349679 1.242790 11.00000 0.13311 0.19562 = 0.35691 -0.10028 -0.13850 0.03596 O724 5 -0.280885 -0.304143 1.185646 11.00000 0.13311 0.19562 = 0.35691 -0.10028 -0.13850 0.03596 S79A 6 0.311977 0.458660 1.258506 11.00000 0.20768 0.18710 = 0.21957 -0.00521 -0.11767 -0.01105 O81A 5 0.286255 0.416618 1.256232 11.00000 0.35353 0.19525 = 0.31330 -0.02100 -0.19736 -0.01615 O82A 5 0.298663 0.471746 1.295418 11.00000 0.23720 0.15919 = 0.16712 0.03030 -0.11156 -0.02302 S241 6 0.382946 0.241462 0.455808 11.00000 0.17987 0.24487 = 0.15348 0.01009 -0.05917 -0.05294 C325 1 0.401280 0.332867 0.797163 11.00000 0.11693 0.12284 = 0.11617 -0.00022 -0.06317 -0.07474 N48 4 0.678845 0.437300 0.696894 11.00000 0.07085 0.13102 = 0.20963 -0.06500 -0.03914 -0.01063 AFIX 43 H48 2 0.694515 0.434653 0.671795 11.00000 -1.20000 AFIX 0 C56 1 0.663697 0.514857 0.572595 11.00000 0.16353 0.11993 = 0.16063 -0.04021 -0.07946 -0.05439 O47 5 0.676928 0.401565 0.762313 11.00000 0.26096 0.27466 = 0.18782 -0.14562 -0.08383 0.02858 S79 6 0.767070 0.517220 0.787556 11.00000 0.20832 0.25395 = 0.31724 -0.11816 -0.08990 -0.00335 O57 5 0.647066 0.538293 0.549368 11.00000 0.12346 0.22380 = 0.19283 0.03285 -0.04260 -0.04784 O111 5 0.884908 0.601661 0.691471 11.00000 0.12299 0.17575 = 0.12500 -0.03179 -0.03621 -0.03907 C110 1 0.891182 0.593259 0.660476 11.00000 0.09346 0.14854 = 0.10687 -0.00301 -0.00620 -0.05521 C930 1 -0.003004 0.023254 1.074001 11.00000 0.09965 0.17892 = 0.15124 -0.02103 -0.04477 -0.04234 C929 1 0.007066 0.052403 1.033631 11.00000 0.13448 0.09317 = 0.17855 -0.01837 -0.06234 -0.00652 AFIX 23 H92A 2 0.042896 0.065814 1.024668 11.00000 -1.20000 H92B 2 0.003963 0.032490 1.013690 11.00000 -1.20000 AFIX 0 O880 5 -0.217254 0.339623 1.285914 11.00000 0.26444 0.16374 = 0.36446 -0.08396 -0.06290 -0.00851 S878 6 -0.229765 0.302507 1.267238 11.00000 0.12195 0.29107 = 0.28406 -0.01913 -0.02592 0.01491 CA1 3 0.292932 0.255493 0.957774 11.00000 0.12747 0.13759 = 0.16322 -0.02413 -0.05354 -0.01310 S159 6 0.739085 0.177542 0.575705 11.00000 0.11699 0.13993 = 0.24384 -0.04980 -0.06708 -0.00506 CA2 3 -0.245946 0.287744 1.420790 11.00000 0.13204 0.16084 = 0.21070 -0.04757 -0.05244 -0.00332 CA0A 3 -0.387118 0.158115 1.393689 11.00000 0.17680 0.27943 = 0.17739 -0.03229 -0.05234 -0.04028 N750 4 -0.625277 0.145669 1.320319 11.00000 0.08969 0.21534 = 0.17322 0.01070 -0.03008 0.00710 AFIX 43 H750 2 -0.614328 0.128675 1.338011 11.00000 -1.20000 AFIX 0 C751 1 -0.609278 0.191090 1.313150 11.00000 0.11929 0.22295 = 0.08316 -0.01267 -0.01871 -0.03239 AFIX 13 H751 2 -0.616206 0.205675 1.288915 11.00000 -1.20000 AFIX 0 C144 1 1.032379 0.442871 0.460003 11.00000 0.13797 0.17230 = 0.27134 -0.04385 -0.08870 -0.02277 O150 5 1.046317 0.302330 0.526918 11.00000 0.22993 0.18500 = 0.17601 -0.04272 -0.10671 0.01754 C551 1 0.167940 -0.522173 0.907513 11.00000 0.22012 0.13364 = 0.13916 0.01394 -0.04583 0.01118 AFIX 23 H55A 2 0.140188 -0.524206 0.894959 11.00000 -1.20000 H55B 2 0.202116 -0.517995 0.886308 11.00000 -1.20000 AFIX 0 C936 1 -0.054663 -0.103968 1.099104 11.00000 0.16806 AFIX 137 H93F 2 -0.073214 -0.075175 1.109036 11.00000 -1.50000 H93G 2 -0.048827 -0.124438 1.120780 11.00000 -1.50000 H93H 2 -0.076144 -0.120149 1.087055 11.00000 -1.50000 AFIX 0 C355 1 0.008306 0.365056 0.617621 11.00000 0.17325 AFIX 137 H35A 2 0.000080 0.393731 0.603337 11.00000 -1.50000 H35B 2 -0.002086 0.369442 0.645583 11.00000 -1.50000 H35C 2 -0.011195 0.338944 0.613688 11.00000 -1.50000 AFIX 0 N311 4 0.507957 0.274918 0.676656 11.00000 0.13825 0.09229 = 0.22652 -0.03470 -0.06963 -0.01899 AFIX 43 H311 2 0.475548 0.286263 0.686222 11.00000 -1.20000 AFIX 0 N146 4 1.039773 0.396091 0.456205 11.00000 0.19930 0.17319 = 0.34221 -0.01244 -0.10002 0.05084 AFIX 43 H146 2 1.023030 0.386936 0.440885 11.00000 -1.20000 AFIX 0 N133 4 1.012611 0.611230 0.439680 11.00000 0.11527 0.18468 = 0.13288 -0.04196 -0.02825 -0.08946 AFIX 43 H133 2 1.000012 0.616257 0.419881 11.00000 -1.20000 AFIX 0 C131 1 0.979357 0.626096 0.473116 11.00000 0.18334 0.08663 = 0.11628 0.03609 -0.06343 -0.04965 C130 1 0.929744 0.654388 0.469887 11.00000 0.15974 0.12491 = 0.14697 -0.01685 -0.04916 -0.05791 AFIX 23 H13E 2 0.941654 0.682180 0.451067 11.00000 -1.20000 H13F 2 0.909710 0.634798 0.458682 11.00000 -1.20000 AFIX 0 N552 4 0.170564 -0.566260 0.929698 11.00000 0.14090 AFIX 137 H55C 2 0.180031 -0.589472 0.913258 11.00000 -1.20000 H55D 2 0.138293 -0.572388 0.947611 11.00000 -1.20000 H55E 2 0.195028 -0.564786 0.942249 11.00000 -1.20000 AFIX 0 O749 5 -0.645892 0.144440 1.272058 11.00000 0.12583 0.14439 = 0.21416 0.00345 -0.07371 -0.00352 O696 5 -0.338098 -0.186150 1.365780 11.00000 0.28276 0.34441 = 0.39413 0.15856 -0.12350 -0.04536 N34B 4 0.023036 0.639670 1.060899 11.00000 0.07767 0.08755 = 0.12669 -0.01475 -0.02412 -0.02087 AFIX 43 H34L 2 0.006618 0.665596 1.069856 11.00000 -1.20000 AFIX 116 C315 1 0.555588 0.187732 0.762546 11.00000 0.19025 0.12242 = 0.24702 -0.08644 -0.13261 0.00831 AFIX 43 H315 2 0.563507 0.167684 0.782584 11.00000 -1.20000 AFIX 115 C314 1 0.582034 0.181467 0.723475 11.00000 0.16244 0.06930 = 0.25481 -0.03775 -0.06409 -0.01103 AFIX 43 H314 2 0.608028 0.157138 0.716810 11.00000 -1.20000 AFIX 115 C313 1 0.570447 0.210800 0.694156 11.00000 0.12192 0.07688 = 0.24291 -0.02301 -0.04546 -0.02896 AFIX 43 H313 2 0.588521 0.206519 0.667453 11.00000 -1.20000 AFIX 115 C312 1 0.532414 0.246398 0.703908 11.00000 0.08612 0.09091 = 0.18806 0.00746 -0.00892 -0.04933 C317 1 0.505968 0.252663 0.742979 11.00000 0.12091 0.16726 = 0.17678 -0.01896 -0.05746 -0.01353 C316 1 0.517554 0.223330 0.772298 11.00000 0.17820 0.13062 = 0.19122 -0.05842 -0.10401 0.00922 C2B 1 0.491110 0.229593 0.811369 11.00000 0.16916 0.12479 = 0.17552 -0.04209 -0.11372 -0.00825 C320 1 0.453077 0.265191 0.821122 11.00000 0.17663 0.15350 = 0.17337 0.04545 -0.02438 0.01157 AFIX 43 H320 2 0.435003 0.269472 0.847825 11.00000 -1.20000 AFIX 115 C319 1 0.441489 0.294524 0.791804 11.00000 0.10741 0.13190 = 0.15175 0.00470 -0.05773 -0.03927 N318 4 0.467934 0.288261 0.752733 11.00000 0.08209 0.14862 = 0.15748 -0.02121 -0.06994 -0.02962 AFIX 0 O145 5 1.027889 0.460217 0.491924 11.00000 0.12604 0.08493 = 0.25563 -0.02633 -0.07033 -0.00747 O501 5 0.224601 -0.214640 0.748750 11.00000 0.12315 0.10035 = 0.20287 -0.01052 -0.11423 -0.00692 C1A 1 0.511339 0.800613 1.023674 11.00000 0.13036 0.22871 = 0.27529 -0.01762 -0.01187 0.05395 AFIX 23 H1AA 2 0.534299 0.826907 1.023085 11.00000 -1.20000 H1AB 2 0.477147 0.803740 1.044683 11.00000 -1.20000 AFIX 0 C500 1 0.220455 -0.199685 0.719012 11.00000 0.10714 0.08547 = 0.21829 0.00824 -0.11284 -0.00669 C149 1 1.035101 0.317288 0.498247 11.00000 0.15334 0.29638 = 0.11667 -0.02418 -0.04288 -0.03565 C147 1 1.068073 0.356458 0.470646 11.00000 10.23000 AFIX 13 H147 2 1.073871 0.373069 0.491901 11.00000 -1.20000 AFIX 0 O2X 5 -0.185249 0.308267 1.358242 11.00000 0.12856 0.16019 = 0.19515 0.01746 -0.07713 -0.01463 AFIX 116 N874 4 -0.077508 0.253369 1.177602 11.00000 0.06610 0.09215 = 0.12776 -0.04062 -0.03728 -0.03163 C875 1 -0.113565 0.283563 1.166330 11.00000 0.05567 0.11892 = 0.13437 -0.02299 -0.03697 -0.04592 C876 1 -0.160763 0.296033 1.193927 11.00000 0.05432 0.14858 = 0.16996 -0.03593 -0.02547 -0.03867 AFIX 43 H876 2 -0.185405 0.316670 1.186222 11.00000 -1.20000 AFIX 115 C877 1 -0.171904 0.278310 1.232797 11.00000 0.06067 0.32136 = 0.16198 -0.01938 0.01773 0.03130 C872 1 -0.135848 0.248116 1.244070 11.00000 0.06509 0.14550 = 0.16808 -0.01553 -0.00034 -0.04797 C873 1 -0.088650 0.235645 1.216473 11.00000 0.08916 0.07090 = 0.13937 -0.03141 -0.02341 -0.01253 C868 1 -0.052592 0.205451 1.227745 11.00000 0.09938 0.08701 = 0.14377 -0.00919 -0.02419 -0.01964 C869 1 -0.063733 0.187727 1.266615 11.00000 0.12203 0.17811 = 0.12720 -0.02718 -0.04526 -0.00533 AFIX 43 H869 2 -0.039090 0.167091 1.274319 11.00000 -1.20000 AFIX 115 C870 1 -0.110930 0.200197 1.294213 11.00000 0.12923 0.18454 = 0.16157 -0.02598 -0.01640 -0.01016 AFIX 43 H870 2 -0.118544 0.188083 1.320779 11.00000 -1.20000 AFIX 115 C871 1 -0.146988 0.230391 1.282941 11.00000 0.10553 0.12452 = 0.17123 -0.01733 0.00576 -0.03007 AFIX 43 H871 2 -0.179245 0.238913 1.301803 11.00000 -1.20000 AFIX 0 C342 1 0.210836 0.430500 0.649389 11.00000 0.10933 0.20151 = 0.23961 -0.02259 -0.08079 -0.02110 O14X 5 0.370071 0.203303 0.937217 11.00000 0.14368 0.17628 = 0.17769 0.01138 -0.03507 0.01771 C345 1 0.179376 0.428942 0.594416 11.00000 0.07178 0.13191 = 0.17573 -0.09873 -0.01337 -0.02392 AFIX 13 H345 2 0.214820 0.412942 0.585002 11.00000 -1.20000 AFIX 0 N740 4 -0.653374 -0.064587 1.379135 11.00000 0.12196 0.16085 = 0.10074 -0.02250 -0.02028 -0.02326 AFIX 43 H740 2 -0.622685 -0.079246 1.376168 11.00000 -1.20000 AFIX 0 S25 6 0.615052 0.431564 0.487381 11.00000 0.11973 0.17695 = 0.16713 -0.01495 -0.02608 -0.02840 S441 6 -0.137719 -0.082826 0.773868 11.00000 0.25994 0.29993 = 0.63989 -0.25380 -0.07134 0.00833 O612 5 -0.156235 0.048913 1.083731 11.00000 0.07249 0.25505 = 0.14920 -0.01536 -0.02013 -0.04628 C737 1 -0.782172 -0.237415 1.442128 11.00000 0.17563 AFIX 137 H73A 2 -0.815460 -0.219571 1.451565 11.00000 -1.50000 H73B 2 -0.765184 -0.241745 1.462630 11.00000 -1.50000 H73C 2 -0.789506 -0.268079 1.435491 11.00000 -1.50000 AFIX 0 O80 5 0.728137 0.551010 0.797812 11.00000 0.25549 0.38140 = 0.21748 0.04227 -0.15010 -0.14234 O246 5 0.441132 0.086631 0.537433 11.00000 0.11995 0.13357 = 0.12423 -0.04068 -0.03157 -0.01663 N344 4 0.169439 0.434938 0.634408 11.00000 0.07003 0.10985 = 0.18268 -0.03110 -0.03863 -0.02771 AFIX 43 H344 2 0.137204 0.441414 0.649449 11.00000 -1.20000 AFIX 0 C58B 1 0.440347 0.870567 0.946175 11.00000 0.16978 0.13991 = 0.20774 -0.02989 -0.09930 -0.04567 AFIX 13 H58B 2 0.418340 0.899930 0.951450 11.00000 -1.20000 AFIX 0 C811 1 0.041719 0.456223 1.189185 11.00000 0.09217 0.07780 = 0.08243 -0.03824 -0.00776 -0.00511 O51B 5 0.251232 0.819743 0.967572 11.00000 0.11291 0.09532 = 0.10841 -0.02081 -0.02000 -0.01604 O84 5 0.680230 0.593503 0.685174 11.00000 0.11911 0.17634 = 0.19526 -0.06352 -0.05166 -0.00783 C50B 1 0.255487 0.806728 0.937680 11.00000 0.10552 0.14684 = 0.11002 -0.01673 0.00131 -0.00023 C49B 1 0.201355 0.853170 0.892488 11.00000 0.24353 0.13509 = 0.18277 -0.02210 -0.11148 0.02664 AFIX 23 H49A 2 0.212817 0.847127 0.864534 11.00000 -1.20000 H49B 2 0.162492 0.858492 0.900849 11.00000 -1.20000 AFIX 0 O846 5 -0.076900 0.347216 1.274183 11.00000 0.14880 0.15914 = 0.14790 -0.04188 -0.03992 -0.02185 C49A 1 0.347267 0.633659 1.226281 11.00000 0.10782 0.18974 = 0.20417 -0.03525 -0.10473 -0.03957 AFIX 23 H49C 2 0.374591 0.630989 1.239635 11.00000 -1.20000 H49D 2 0.326470 0.604663 1.234222 11.00000 -1.20000 AFIX 0 O13X 5 0.347497 0.315363 0.915859 11.00000 0.19406 0.15285 = 0.21768 -0.01271 -0.01328 -0.04701 O140 5 1.114621 0.522882 0.414128 11.00000 0.13652 0.34391 = 0.19664 -0.08184 -0.05396 0.00039 C100 1 0.879330 0.551473 0.502965 11.00000 0.13514 0.22403 = 0.15242 -0.03108 -0.09956 0.01159 N141 4 1.027790 0.519572 0.426802 11.00000 0.13952 0.11194 = 0.15771 -0.02244 -0.06222 -0.01593 AFIX 43 H141 2 0.999720 0.538320 0.432918 11.00000 -1.20000 AFIX 0 O81 5 0.821220 0.519765 0.790999 11.00000 0.31136 0.25177 = 0.21979 -0.07745 -0.03810 -0.14381 AFIX 116 N918 4 -0.104717 0.163022 1.061964 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C919 1 -0.078524 0.157767 1.022677 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C920 1 -0.091283 0.187232 0.993925 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 AFIX 43 H920 2 -0.073381 0.183640 0.967074 11.00000 -1.20000 AFIX 115 C921 1 -0.130236 0.221951 1.004460 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C916 1 -0.156430 0.227207 1.043747 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C917 1 -0.143671 0.197742 1.072499 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C912 1 -0.169863 0.202996 1.111787 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 C913 1 -0.208816 0.237715 1.122323 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 AFIX 43 H913 2 -0.226718 0.241306 1.149174 11.00000 -1.20000 AFIX 115 C914 1 -0.221577 0.267180 1.093572 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 AFIX 43 H914 2 -0.248200 0.290909 1.100773 11.00000 -1.20000 AFIX 115 C915 1 -0.195384 0.261926 1.054285 11.00000 0.08763 0.12525 = 0.20127 0.01411 -0.05634 -0.03245 AFIX 43 H915 2 -0.204106 0.282065 1.034635 11.00000 -1.20000 AFIX 0 N647 4 -0.306291 0.014008 1.109303 11.00000 0.15168 0.26648 = 0.23042 -0.07081 0.00981 0.00372 AFIX 43 H647 2 -0.318185 0.016716 1.134643 11.00000 -1.20000 AFIX 0 C645 1 -0.332351 0.037347 1.085091 11.00000 0.23040 0.09460 = 0.28661 0.02374 -0.15901 -0.05333 O12B 5 0.198149 0.437343 1.208649 11.00000 0.15181 0.16884 = 0.15303 -0.03368 -0.02619 0.04468 O710 5 -0.518374 -0.149695 1.118958 11.00000 0.14947 0.15291 = 0.22952 -0.06577 -0.07315 -0.00145 C411 1 -0.064253 -0.276249 0.599832 11.00000 0.09838 0.18687 = 0.16847 -0.04092 -0.06800 -0.02816 C103 1 0.937194 0.515635 0.541170 11.00000 0.13267 0.08676 = 0.14182 -0.04913 -0.04562 -0.00113 AFIX 23 H10A 2 0.933356 0.482326 0.537818 11.00000 -1.20000 H10B 2 0.968415 0.527566 0.519617 11.00000 -1.20000 AFIX 0 N364 4 -0.003739 0.201770 0.668503 11.00000 10.22000 C611 1 -0.195730 0.073440 1.101629 11.00000 0.05751 0.17253 = 0.11420 0.00906 -0.01133 -0.08680 O244 5 0.346089 0.235173 0.434358 11.00000 0.41289 0.45398 = 0.12261 0.06269 -0.07764 0.05352 AFIX 66 C64A 1 0.285229 0.660610 1.065413 11.00000 0.10519 0.11254 = 0.11632 -0.00851 -0.03334 -0.01370 C63A 1 0.278397 0.677216 1.029871 11.00000 0.15334 0.19556 = 0.13274 0.01529 -0.05434 -0.00199 AFIX 43 H63A 2 0.291541 0.659405 1.007892 11.00000 -1.20000 AFIX 65 C62A 1 0.252333 0.719883 1.026486 11.00000 0.10649 0.15858 = 0.11993 0.03828 -0.02813 -0.04635 AFIX 43 H62A 2 0.247664 0.731232 1.002195 11.00000 -1.20000 AFIX 65 C61A 1 0.233101 0.745943 1.058644 11.00000 0.11527 0.20346 = 0.14925 0.00310 -0.05678 -0.01597 AFIX 43 H61A 2 0.215288 0.775104 1.056331 11.00000 -1.20000 AFIX 65 C60A 1 0.239933 0.729338 1.094186 11.00000 0.08030 0.12312 = 0.14085 -0.00866 -0.03888 -0.02417 N65A 4 0.265997 0.686671 1.097571 11.00000 0.07125 0.13988 = 0.14570 -0.03902 -0.05788 -0.00908 AFIX 0 O924 5 -0.112214 0.246114 0.928605 11.00000 0.17925 0.25748 = 0.29353 0.07708 -0.14892 -0.04622 O456 5 0.179578 -0.329279 0.602847 11.00000 0.15313 0.15137 = 0.17211 -0.02202 -0.03662 -0.02705 C66A 1 0.312275 0.615956 1.074850 11.00000 0.13881 0.16651 = 0.14237 0.00027 -0.03411 -0.08239 O13 5 0.513638 0.407892 0.721113 11.00000 0.11360 0.23994 = 0.15335 -0.04415 -0.04193 -0.03778 O829 5 0.220461 0.265302 1.154450 11.00000 0.14113 0.08631 = 0.25018 -0.01840 -0.09254 -0.00044 C59 1 0.732140 0.483800 0.521298 11.00000 0.16195 0.35728 = 0.19055 -0.03917 -0.08177 0.04489 AFIX 23 H59E 2 0.741317 0.514127 0.505398 11.00000 -1.20000 H59F 2 0.708841 0.466482 0.511169 11.00000 -1.20000 AFIX 66 C262 1 0.234930 0.298258 0.651843 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 AFIX 43 H262 2 0.231266 0.322680 0.633055 11.00000 -1.20000 AFIX 65 C261 1 0.194286 0.290096 0.686950 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 AFIX 43 H261 2 0.162844 0.308940 0.692157 11.00000 -1.20000 AFIX 65 C260 1 0.199647 0.254362 0.714439 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 AFIX 43 H260 2 0.171869 0.248784 0.738434 11.00000 -1.20000 AFIX 65 C259 1 0.245652 0.226790 0.706822 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 N264 4 0.286295 0.234952 0.671714 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 C263 1 0.280935 0.270686 0.644225 11.00000 0.09202 0.13549 = 0.16938 -0.05907 -0.05026 -0.00136 AFIX 0 C828 1 0.181027 0.289927 1.154132 11.00000 0.12484 0.04745 = 0.17239 -0.02077 -0.06112 -0.01971 C2A 1 0.538493 0.753112 1.028429 11.00000 0.13240 0.19840 = 0.25310 -0.04370 -0.04282 0.03171 N48A 4 0.373997 0.635474 1.184484 11.00000 0.11557 0.11880 = 0.14273 -0.01897 -0.05894 -0.03946 AFIX 43 H48A 2 0.364905 0.655972 1.167843 11.00000 -1.20000 AFIX 0 N630 4 -0.378667 0.098952 1.214340 11.00000 0.09764 0.09883 = 0.13151 -0.05026 -0.02846 -0.00425 AFIX 43 H630 2 -0.354771 0.082732 1.197446 11.00000 -1.20000 AFIX 0 C699 1 -0.513059 -0.098468 1.308082 11.00000 0.05393 0.02931 = 0.18695 -0.03554 -0.03396 -0.00097 C734 1 -0.744217 -0.157379 1.408279 11.00000 0.13418 AFIX 23 H73D 2 -0.742672 -0.150968 1.434260 11.00000 -1.20000 H73E 2 -0.776408 -0.141843 1.404332 11.00000 -1.20000 AFIX 0 O12X 5 -0.376652 0.176305 1.321406 11.00000 0.11379 0.16022 = 0.12996 -0.03856 -0.04003 0.00302 O764 5 -0.421760 0.292613 1.429489 11.00000 0.16219 C5 1 0.689391 0.257114 0.700785 11.00000 0.08467 0.10516 = 0.17053 0.01916 0.03423 -0.03625 AFIX 23 H5A 2 0.724185 0.269631 0.698799 11.00000 -1.20000 H5B 2 0.688220 0.224818 0.713512 11.00000 -1.20000 AFIX 0 O427 5 0.158291 -0.441014 0.649041 11.00000 0.15784 0.15398 = 0.20619 -0.01180 -0.04040 0.02379 AFIX 116 C694 1 -0.402138 -0.175547 1.325428 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 C693 1 -0.447839 -0.147640 1.332168 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 AFIX 43 H693 2 -0.469976 -0.144343 1.358194 11.00000 -1.20000 AFIX 115 C692 1 -0.461150 -0.124556 1.300828 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 N691 4 -0.428760 -0.129379 1.262748 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 C690 1 -0.383059 -0.157287 1.256007 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 C689 1 -0.369747 -0.180371 1.287346 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 C688 1 -0.324047 -0.208279 1.280607 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 AFIX 43 H688 2 -0.314950 -0.224055 1.302027 11.00000 -1.20000 AFIX 115 C687 1 -0.291657 -0.213103 1.242527 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 AFIX 43 H687 2 -0.260422 -0.232176 1.237920 11.00000 -1.20000 AFIX 115 C686 1 -0.304967 -0.190019 1.211187 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 AFIX 43 H686 2 -0.282829 -0.193317 1.185160 11.00000 -1.20000 AFIX 115 C685 1 -0.350667 -0.162112 1.217926 11.00000 0.12384 0.15610 = 0.28501 -0.04954 -0.07563 -0.02134 AFIX 0 C756 1 -0.470016 0.240797 1.279540 11.00000 0.16533 0.20889 = 0.07020 -0.01157 -0.05522 0.00712 AFIX 13 H756 2 -0.449454 0.213428 1.287120 11.00000 -1.20000 AFIX 0 O526 5 0.356158 -0.184031 0.451181 11.00000 0.21324 0.14268 = 0.17437 -0.04671 -0.10818 0.00972 C665 1 -0.503381 0.024822 1.227574 11.00000 0.14622 0.14566 = 0.17085 -0.05847 0.01041 -0.01864 C961 1 0.281502 0.245841 1.246920 11.00000 0.18421 0.14957 = 0.23538 -0.01945 -0.08251 -0.08748 AFIX 23 H96A 2 0.303937 0.230808 1.262103 11.00000 -1.20000 H96B 2 0.244121 0.237907 1.260999 11.00000 -1.20000 AFIX 0 N546 4 0.200389 -0.346109 0.865645 11.00000 0.13095 0.10281 = 0.17342 -0.02336 -0.09843 -0.00646 AFIX 43 H546 2 0.222889 -0.370067 0.862202 11.00000 -1.20000 AFIX 0 C536 1 0.390374 -0.116730 0.789102 11.00000 0.10185 AFIX 13 H536 2 0.397004 -0.115425 0.760230 11.00000 -1.20000 AFIX 0 O280 5 0.616905 0.109347 0.570436 11.00000 0.09712 0.24954 = 0.11760 -0.02799 -0.02490 -0.05635 C949 1 0.119377 -0.108813 1.258637 11.00000 0.12832 0.18201 = 0.14063 -0.00428 -0.05159 -0.00540 AFIX 23 H94H 2 0.100161 -0.104038 1.286345 11.00000 -1.20000 H94I 2 0.153109 -0.125679 1.257591 11.00000 -1.20000 AFIX 0 C952 1 0.219956 0.048399 1.223937 11.00000 0.21584 0.13417 = 0.31844 -0.11304 -0.17711 0.00112 O5X 5 -0.292435 0.277189 1.375798 11.00000 0.09171 0.10243 = 0.19057 -0.02347 -0.00974 -0.01957 C741 1 -0.661591 -0.012297 1.381929 11.00000 0.09206 0.17529 = 0.06898 -0.03923 -0.00800 -0.01054 AFIX 13 H741 2 -0.693146 -0.004784 1.404505 11.00000 -1.20000 AFIX 0 O765 5 -0.392421 0.245241 1.383522 11.00000 0.13972 0.25477 = 0.12826 0.00327 -0.01010 -0.08380 O627 5 -0.298393 0.030352 1.353452 11.00000 0.15394 0.15411 = 0.12804 -0.01021 -0.02529 -0.05100 O363 5 -0.026648 0.206815 0.620596 11.00000 0.12203 S123 6 0.688794 0.775318 0.610780 11.00000 0.20904 0.31143 = 0.45567 -0.20330 -0.18773 0.07768 O900 5 0.084969 0.096495 1.078241 11.00000 0.12183 0.08818 = 0.14073 -0.04633 -0.02779 0.01218 N901 4 0.011466 0.129740 1.121409 11.00000 0.07507 0.03594 = 0.10287 -0.01466 -0.02087 -0.02452 AFIX 43 H901 2 -0.010168 0.154278 1.125489 11.00000 -1.20000 AFIX 0 C658 1 -0.372190 -0.044306 1.281731 11.00000 0.08651 0.11895 = 0.20090 -0.05260 -0.03765 0.00626 AFIX 23 H65A 2 -0.384394 -0.077009 1.286213 11.00000 -1.20000 H65B 2 -0.351643 -0.040438 1.299660 11.00000 -1.20000 AFIX 116 C640 1 -0.448732 0.120046 1.108983 11.00000 0.05957 0.22920 = 0.16050 -0.06211 -0.05335 0.01563 C639 1 -0.407360 0.092106 1.088001 11.00000 0.08104 0.13829 = 0.11384 -0.01487 -0.01296 -0.03049 AFIX 43 H639 2 -0.404181 0.086648 1.061888 11.00000 -1.20000 AFIX 115 C638 1 -0.370639 0.072152 1.105226 11.00000 0.05379 0.13329 = 0.11356 -0.02975 -0.00028 -0.02655 N637 4 -0.375290 0.080138 1.143434 11.00000 0.11014 0.18956 = 0.11250 -0.04037 -0.01001 -0.03001 C636 1 -0.416662 0.108078 1.164417 11.00000 0.10055 0.11389 = 0.11107 -0.01394 -0.01528 -0.04466 C635 1 -0.453383 0.128032 1.147192 11.00000 0.16121 0.07769 = 0.14701 -0.02717 -0.05971 -0.03269 C634 1 -0.494756 0.155972 1.168173 11.00000 0.15540 0.16265 = 0.16044 -0.04038 -0.07227 0.00575 AFIX 43 H634 2 -0.519853 0.169609 1.156399 11.00000 -1.20000 AFIX 115 C633 1 -0.499408 0.163959 1.206380 11.00000 0.13018 0.10657 = 0.13322 -0.00787 -0.03614 0.00923 AFIX 43 H633 2 -0.527684 0.183055 1.220720 11.00000 -1.20000 AFIX 115 C632 1 -0.462688 0.144005 1.223606 11.00000 0.09521 0.13529 = 0.12823 -0.02263 -0.02732 -0.00911 AFIX 43 H632 2 -0.465867 0.149464 1.249720 11.00000 -1.20000 AFIX 115 C631 1 -0.421315 0.116066 1.202625 11.00000 0.09837 0.06633 = 0.13001 -0.02344 -0.03218 -0.03494 AFIX 0 C747 1 -0.745062 0.102938 1.327731 11.00000 0.19920 C909 1 -0.171081 0.162374 1.176536 11.00000 0.14671 0.05265 = 0.09585 0.01868 -0.06642 -0.02667 C302 1 0.364314 0.359588 0.656716 11.00000 0.09126 0.18177 = 0.12758 0.02406 -0.03856 -0.04207 AFIX 23 H30A 2 0.367688 0.390970 0.664709 11.00000 -1.20000 H30B 2 0.334647 0.360724 0.645697 11.00000 -1.20000 AFIX 0 O82 5 0.741066 0.476870 0.806855 11.00000 0.14490 0.19259 = 0.21789 -0.03695 -0.00464 -0.07347 O559 5 -0.005130 -0.407396 0.904169 11.00000 0.07329 0.12930 = 0.20260 -0.06585 -0.05009 -0.00163 C963 1 0.355323 0.237069 1.179312 11.00000 0.25995 O626 5 -0.235812 -0.040133 1.318614 11.00000 0.11926 0.16627 = 0.21319 -0.01119 -0.01953 -0.02140 C54B 1 0.385118 0.746521 0.910516 11.00000 0.21827 AFIX 137 H54H 2 0.368844 0.716209 0.912153 11.00000 -1.50000 H54I 2 0.415246 0.742213 0.920613 11.00000 -1.50000 H54J 2 0.397433 0.759648 0.883168 11.00000 -1.50000 AFIX 0 O646 5 -0.318806 0.027517 1.051629 11.00000 0.13150 0.23710 = 0.11908 -0.05793 -0.02638 -0.01239 O524 5 0.418905 -0.119441 0.442468 11.00000 0.24034 0.15630 = 0.20104 0.00589 -0.04997 0.05033 C600 1 -0.352345 0.218680 1.212197 11.00000 0.11775 0.13403 = 0.21622 -0.09163 -0.06466 0.01845 AFIX 23 H60A 2 -0.315621 0.212030 1.212475 11.00000 -1.20000 H60B 2 -0.374093 0.192180 1.227631 11.00000 -1.20000 AFIX 0 C543 1 0.252406 -0.334756 0.777402 11.00000 0.09625 AFIX 137 H54A 2 0.222679 -0.320032 0.769847 11.00000 -1.50000 H54B 2 0.243852 -0.367191 0.788034 11.00000 -1.50000 H54C 2 0.284185 -0.334446 0.754398 11.00000 -1.50000 AFIX 0 N959 4 0.308304 0.179161 1.208589 11.00000 0.11107 0.11568 = 0.14910 -0.04522 -0.04236 -0.02505 AFIX 43 H959 2 0.328088 0.168607 1.223126 11.00000 -1.20000 AFIX 0 C550 1 0.156347 -0.477937 0.929939 11.00000 0.15226 0.16896 = 0.11793 -0.00032 -0.02415 -0.03661 AFIX 23 H55F 2 0.186109 -0.472602 0.939732 11.00000 -1.20000 H55G 2 0.123857 -0.482250 0.952712 11.00000 -1.20000 AFIX 0 C604 1 -0.327208 0.201130 1.096870 11.00000 0.16275 0.15686 = 0.19781 -0.06385 -0.05708 -0.02231 AFIX 23 H60C 2 -0.362332 0.192432 1.096123 11.00000 -1.20000 H60D 2 -0.318146 0.232906 1.083654 11.00000 -1.20000 AFIX 0 O497 5 0.358129 -0.329455 0.681281 11.00000 0.07416 0.15575 = 0.16236 -0.03978 -0.04441 -0.00713 C337 1 0.278898 0.494218 0.691731 11.00000 0.14337 0.17007 = 0.10238 -0.05596 -0.07098 -0.00170 O41B 5 0.052101 0.702135 0.968382 11.00000 0.18377 0.08151 = 0.13532 -0.00866 -0.06023 -0.02853 C957 1 0.290817 0.148291 1.192357 11.00000 0.14111 0.10646 = 0.16574 -0.06298 -0.07731 0.02088 N203 4 0.220214 0.089946 0.547496 11.00000 0.12131 0.07101 = 0.15895 -0.01693 -0.04562 -0.03718 AFIX 43 H203 2 0.212470 0.071298 0.569296 11.00000 -1.20000 AFIX 0 O700 5 -0.536379 -0.090992 1.336280 11.00000 0.08534 0.09628 = 0.18762 -0.05145 -0.03481 0.00204 C556 1 0.013518 -0.328977 0.876387 11.00000 0.16079 0.19921 = 0.17658 -0.03623 -0.02178 0.01259 AFIX 13 H556 2 0.027261 -0.317666 0.848013 11.00000 -1.20000 AFIX 0 N47B 4 0.165255 0.793660 0.944173 11.00000 0.10401 0.13917 = 0.19861 -0.02361 -0.03332 0.01151 AFIX 43 H47B 2 0.137139 0.811930 0.946068 11.00000 -1.20000 AFIX 116 C721 1 -0.381787 -0.288880 1.207973 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 C720 1 -0.409613 -0.283670 1.247008 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 AFIX 43 H720 2 -0.400935 -0.303014 1.267089 11.00000 -1.20000 AFIX 115 C719 1 -0.450137 -0.250157 1.256660 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 N718 4 -0.462835 -0.221853 1.227278 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 C717 1 -0.435008 -0.227063 1.188244 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 C716 1 -0.394484 -0.260576 1.178590 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 C715 1 -0.366656 -0.265787 1.139556 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 AFIX 43 H715 2 -0.338960 -0.288693 1.132960 11.00000 -1.20000 AFIX 115 C714 1 -0.379353 -0.237484 1.110174 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 AFIX 43 H714 2 -0.360334 -0.241046 1.083495 11.00000 -1.20000 AFIX 115 C713 1 -0.419876 -0.203971 1.119825 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 AFIX 43 H713 2 -0.428554 -0.184627 1.099744 11.00000 -1.20000 AFIX 115 C712 1 -0.447704 -0.198760 1.158860 11.00000 0.11504 0.14692 = 0.20866 -0.05298 -0.04687 0.00346 AFIX 0 O642 5 -0.462940 0.139157 1.042197 11.00000 0.15118 0.29947 = 0.23472 -0.00386 -0.12049 -0.02103 C804 1 0.088187 0.364366 1.291070 11.00000 0.14621 0.06469 = 0.13387 -0.02255 -0.01887 -0.01242 AFIX 23 H80A 2 0.072602 0.333489 1.292126 11.00000 -1.20000 H80B 2 0.090645 0.368068 1.317336 11.00000 -1.20000 AFIX 0 C136 1 1.089579 0.673866 0.402718 11.00000 0.19216 AFIX 13 H136 2 1.050902 0.679559 0.406844 11.00000 -1.20000 AFIX 0 O202 5 0.201334 0.153460 0.514520 11.00000 0.17752 0.17033 = 0.21862 0.00145 -0.06668 0.00577 C360 1 0.076570 0.201185 0.562605 11.00000 0.12105 0.08365 = 0.16946 0.00050 -0.05284 -0.02483 AFIX 23 H36A 2 0.110706 0.212873 0.544360 11.00000 -1.20000 H36B 2 0.048311 0.212702 0.551446 11.00000 -1.20000 AFIX 116 C468 1 0.058268 -0.106294 0.679815 11.00000 0.07107 0.08872 = 0.17841 -0.01052 -0.04438 -0.00802 C469 1 0.022741 -0.074205 0.701270 11.00000 0.14799 0.08880 = 0.17673 -0.02179 -0.05692 0.00317 AFIX 43 H469 2 0.010134 -0.078929 0.729019 11.00000 -1.20000 AFIX 115 C470 1 0.005659 -0.035203 0.682123 11.00000 0.07107 0.08872 = 0.17841 -0.01052 -0.04438 -0.00802 AFIX 43 H470 2 -0.018623 -0.013271 0.696786 11.00000 -1.20000 AFIX 115 C471 1 0.024104 -0.028290 0.641522 11.00000 0.07107 0.08872 = 0.17841 -0.01052 -0.04438 -0.00802 AFIX 43 H471 2 0.012429 -0.001633 0.628437 11.00000 -1.20000 AFIX 115 C472 1 0.059631 -0.060378 0.620067 11.00000 0.11345 0.13862 = 0.16373 -0.04260 -0.07486 0.02099 C473 1 0.076714 -0.099380 0.639214 11.00000 0.06522 0.11419 = 0.17647 -0.02649 -0.05151 -0.00722 N475 4 0.112241 -0.131470 0.617760 11.00000 0.08617 0.10021 = 0.17598 -0.04068 -0.06334 -0.00236 C476 1 0.130687 -0.124558 0.577159 11.00000 0.15268 0.07097 = 0.17414 -0.02378 -0.02840 -0.03726 C477 1 0.113606 -0.085557 0.558012 11.00000 0.16897 0.10889 = 0.14684 -0.02906 -0.05984 -0.04168 AFIX 43 H477 2 0.126213 -0.080833 0.530263 11.00000 -1.20000 AFIX 115 C478 1 0.078078 -0.053467 0.579466 11.00000 0.11525 0.09900 = 0.17078 -0.01922 -0.06059 -0.04279 AFIX 66 N908 4 -0.085263 0.127056 1.170700 11.00000 0.09089 0.07639 = 0.09480 -0.01001 -0.02762 -0.02653 C907 1 -0.134815 0.137661 1.196361 11.00000 0.11204 0.14283 = 0.14558 -0.03495 -0.01167 -0.00355 C906 1 -0.148094 0.121079 1.235618 11.00000 0.10791 0.11025 = 0.13736 -0.04326 -0.00498 -0.00839 AFIX 43 H906 2 -0.181961 0.128327 1.253156 11.00000 -1.20000 AFIX 65 C905 1 -0.111822 0.093893 1.249216 11.00000 0.10057 0.07289 = 0.17434 -0.01098 -0.00357 -0.03770 AFIX 43 H905 2 -0.120899 0.082560 1.276047 11.00000 -1.20000 AFIX 65 C904 1 -0.062270 0.083288 1.223557 11.00000 0.07149 0.12909 = 0.10665 -0.04008 -0.05441 -0.02340 AFIX 43 H904 2 -0.037480 0.064708 1.232851 11.00000 -1.20000 AFIX 65 C903 1 -0.048990 0.099870 1.184299 11.00000 0.11042 0.07372 = 0.11640 -0.02676 -0.05429 -0.01532 AFIX 0 O944 5 0.098331 0.036621 1.180344 11.00000 0.09571 0.10698 = 0.10966 -0.01245 -0.02235 -0.00344 O939 5 0.095810 -0.076979 1.136181 11.00000 0.10343 0.22191 = 0.19106 0.05782 -0.07251 -0.02707 AFIX 66 N606 4 -0.257820 0.134375 1.100739 11.00000 0.11692 0.09277 = 0.15342 -0.01718 -0.01345 -0.04172 C607 1 -0.218973 0.104104 1.080004 11.00000 0.13078 0.09146 = 0.15729 -0.04329 -0.01687 -0.05245 C608 1 -0.207065 0.104654 1.039681 11.00000 0.13334 0.12746 = 0.15926 -0.03759 -0.01991 -0.02514 AFIX 43 H608 2 -0.180515 0.083965 1.025510 11.00000 -1.20000 AFIX 65 C609 1 -0.234003 0.135476 1.020094 11.00000 0.13977 0.08316 = 0.19227 -0.04544 -0.06032 -0.05859 AFIX 43 H609 2 -0.225864 0.135852 0.992535 11.00000 -1.20000 AFIX 65 C610 1 -0.272850 0.165748 1.040829 11.00000 0.14615 0.12467 = 0.17515 -0.02080 -0.05718 -0.02814 AFIX 43 H610 2 -0.291261 0.186813 1.027441 11.00000 -1.20000 AFIX 65 C605 1 -0.284759 0.165198 1.081151 11.00000 0.10905 0.13528 = 0.16877 -0.01592 -0.04426 -0.06089 AFIX 116 N519 4 0.306938 -0.121118 0.588722 11.00000 0.07742 0.13363 = 0.15116 -0.00431 -0.03212 -0.01635 C520 1 0.349225 -0.153028 0.582775 11.00000 0.08608 0.09190 = 0.11162 -0.02922 -0.04695 -0.03303 C521 1 0.376720 -0.164756 0.545193 11.00000 0.14672 0.14277 = 0.11166 -0.02361 -0.04849 0.01085 AFIX 43 H521 2 0.405621 -0.186565 0.541129 11.00000 -1.20000 AFIX 115 C522 1 0.361930 -0.144574 0.513559 11.00000 0.15027 0.12957 = 0.10052 -0.02329 -0.03348 0.01186 C517 1 0.319643 -0.112664 0.519506 11.00000 0.07372 0.08237 = 0.14036 -0.01586 -0.03227 -0.03693 C518 1 0.292147 -0.100935 0.557087 11.00000 0.07372 0.08237 = 0.14036 -0.01586 -0.03227 -0.03693 C513 1 0.249861 -0.069025 0.563035 11.00000 0.08897 0.09710 = 0.14875 -0.04074 -0.04826 -0.01771 C514 1 0.235070 -0.048843 0.531402 11.00000 0.08654 0.11373 = 0.16887 -0.04743 -0.07810 -0.03515 AFIX 43 H514 2 0.206169 -0.027033 0.535467 11.00000 -1.20000 AFIX 115 C515 1 0.262564 -0.060570 0.493820 11.00000 0.14689 0.11144 = 0.14870 -0.00822 -0.06269 -0.01246 AFIX 43 H515 2 0.252455 -0.046776 0.472200 11.00000 -1.20000 AFIX 115 C516 1 0.304851 -0.092480 0.487872 11.00000 0.11353 0.11484 = 0.14520 -0.03811 -0.06037 -0.03186 AFIX 43 H516 2 0.323642 -0.100495 0.462187 11.00000 -1.20000 AFIX 0 C562 1 -0.104409 -0.417817 0.828091 11.00000 0.16579 0.19514 = 0.18838 -0.06692 -0.08889 0.03502 AFIX 23 H56A 2 -0.129420 -0.444055 0.835677 11.00000 -1.20000 H56B 2 -0.079859 -0.420202 0.801255 11.00000 -1.20000 AFIX 0 C558 1 -0.008912 -0.378308 0.878291 11.00000 0.16079 0.19921 = 0.17658 -0.03623 -0.02178 0.01259 C265 1 0.328282 0.274315 0.608833 11.00000 0.07745 0.11294 = 0.12075 -0.04282 -0.04953 0.01852 C258 1 0.258738 0.189667 0.735792 11.00000 0.06453 0.11750 = 0.19720 -0.03099 -0.04434 -0.05636 AFIX 23 H25A 2 0.276277 0.204893 0.751633 11.00000 -1.20000 H25B 2 0.225259 0.176424 0.753815 11.00000 -1.20000 AFIX 66 C449 1 0.065821 -0.229500 0.562895 11.00000 0.16182 0.21172 = 0.17063 0.02357 -0.09950 -0.08689 N454 4 0.084314 -0.247795 0.593303 11.00000 0.09826 0.22655 = 0.15602 0.03462 -0.05681 -0.06602 C453 1 0.123203 -0.282979 0.587070 11.00000 0.13556 0.18509 = 0.18900 -0.02278 -0.07169 -0.06365 C452 1 0.143600 -0.299868 0.550429 11.00000 0.21183 0.19137 = 0.16389 0.00152 -0.09699 -0.04422 AFIX 43 H452 2 0.170179 -0.323915 0.546169 11.00000 -1.20000 AFIX 65 C451 1 0.125107 -0.281573 0.520020 11.00000 0.15501 0.19887 = 0.19048 0.04648 -0.08612 -0.07693 AFIX 43 H451 2 0.139048 -0.293115 0.494978 11.00000 -1.20000 AFIX 65 C450 1 0.086218 -0.246389 0.526253 11.00000 0.19314 0.19367 = 0.18335 0.00701 -0.12374 -0.05735 AFIX 43 H450 2 0.073579 -0.233884 0.505470 11.00000 -1.20000 AFIX 0 C445 1 -0.045008 -0.159609 0.644716 11.00000 0.09620 0.11742 = 0.26861 0.03314 -0.05682 -0.05447 N14 4 0.579457 0.381773 0.672190 11.00000 0.09358 0.22335 = 0.20330 -0.01360 -0.01390 -0.04952 AFIX 43 H14 2 0.608647 0.364404 0.666106 11.00000 -1.20000 AFIX 0 C66 1 0.869979 0.421327 0.585094 11.00000 0.07125 0.11668 = 0.21727 -0.03567 -0.05979 -0.04485 N284 4 0.429686 0.179529 0.707327 11.00000 0.07725 0.08693 = 0.11299 -0.01191 -0.03625 -0.02284 AFIX 43 H284 2 0.417742 0.203114 0.694753 11.00000 -1.20000 AFIX 66 N10B 4 0.190478 0.520126 1.128600 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 C9B 1 0.204079 0.479551 1.147963 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 C8B 1 0.240130 0.447415 1.127030 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 AFIX 43 H8B 2 0.249426 0.419684 1.140264 11.00000 -1.20000 AFIX 65 C7B 1 0.262580 0.455853 1.086735 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 AFIX 43 H7B 2 0.287219 0.433889 1.072428 11.00000 -1.20000 AFIX 65 C6B 1 0.248979 0.496427 1.067371 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 AFIX 43 H6B 2 0.264322 0.502194 1.039831 11.00000 -1.20000 AFIX 65 C5B 1 0.212928 0.528564 1.088303 11.00000 0.06462 0.11026 = 0.14275 -0.03201 -0.03619 -0.01192 AFIX 0 C35B 1 0.039622 0.639076 1.019104 11.00000 0.03556 0.08976 = 0.12144 -0.02538 -0.01095 -0.01446 AFIX 13 H35G 2 0.069826 0.616332 1.010196 11.00000 -1.20000 AFIX 0 O925 5 -0.195661 0.244888 0.963281 11.00000 0.16622 0.16291 = 0.27563 0.04051 -0.11337 -0.01314 C943 1 0.142327 0.021322 1.162548 11.00000 0.09647 0.17185 = 0.13975 -0.00993 -0.01090 -0.00710 S42A 6 0.509110 0.526908 1.046591 11.00000 0.16483 0.16693 = 0.34688 -0.02272 -0.09817 -0.01320 O43A 5 0.515379 0.496347 1.078547 11.00000 0.12325 0.16146 = 0.28918 -0.08705 -0.06219 -0.02410 O45A 5 0.557727 0.544342 1.021463 11.00000 0.16847 0.17248 = 0.36038 -0.00301 -0.09064 0.06077 N403 4 -0.157102 -0.281817 0.740190 11.00000 0.03448 0.15418 = 0.21891 -0.05484 -0.04495 -0.02903 AFIX 43 H403 2 -0.136590 -0.297201 0.720913 11.00000 -1.20000 AFIX 0 N58 4 0.707843 0.490231 0.562739 11.00000 0.10664 0.12437 = 0.18923 -0.01159 -0.08886 -0.03519 AFIX 43 H58 2 0.722302 0.478045 0.580347 11.00000 -1.20000 AFIX 0 C44B 1 0.114335 0.776920 1.037880 11.00000 10.20400 AFIX 137 H44C 2 0.120839 0.810382 1.030405 11.00000 -1.50000 H44D 2 0.144338 0.762173 1.045057 11.00000 -1.50000 H44E 2 0.081936 0.773009 1.060266 11.00000 -1.50000 AFIX 0 C346 1 0.185592 0.479129 0.575890 11.00000 0.15171 0.16440 = 0.21116 -0.05302 -0.06988 -0.02274 AFIX 23 H34A 2 0.151825 0.496025 0.587811 11.00000 -1.20000 H34B 2 0.189278 0.478109 0.547888 11.00000 -1.20000 AFIX 0 N52C 4 0.168501 1.013917 0.884894 11.00000 0.11097 AFIX 137 H52A 2 0.192068 1.032332 0.866040 11.00000 -1.20000 H52C 2 0.148110 1.031862 0.903663 11.00000 -1.20000 H52D 2 0.147470 0.999799 0.874039 11.00000 -1.20000 AFIX 0 N745 4 -0.674681 0.055060 1.351591 11.00000 0.16059 0.18416 = 0.13348 -0.02280 -0.05133 -0.01209 AFIX 43 H745 2 -0.673724 0.068527 1.372145 11.00000 -1.20000 AFIX 0 N940 4 0.113497 0.001259 1.109937 11.00000 0.07254 0.07243 = 0.13956 -0.01829 -0.02390 -0.01145 AFIX 43 H940 2 0.103931 0.026215 1.097361 11.00000 -1.20000 AFIX 0 C333 1 0.330852 0.537302 0.729287 11.00000 0.11645 0.14876 = 0.19767 -0.03015 -0.03954 -0.05110 AFIX 23 H33A 2 0.327528 0.523997 0.756257 11.00000 -1.20000 H33B 2 0.297729 0.555650 0.731267 11.00000 -1.20000 AFIX 0 N42B 4 0.084286 0.706886 1.020589 11.00000 0.14762 0.10779 = 0.11089 -0.04266 -0.02706 -0.03096 AFIX 43 H42B 2 0.088941 0.692222 1.041841 11.00000 -1.20000 AFIX 0 C404 1 -0.182118 -0.238125 0.731720 11.00000 0.13269 0.17497 = 0.27044 -0.04637 -0.10221 -0.01606 AFIX 23 H40A 2 -0.170009 -0.212690 0.743199 11.00000 -1.20000 H40B 2 -0.221006 -0.240346 0.743655 11.00000 -1.20000 AFIX 66 C405 1 -0.168059 -0.226458 0.686539 11.00000 0.15237 0.05921 = 0.23224 -0.01889 -0.02249 -0.03567 N410 4 -0.126852 -0.253367 0.664082 11.00000 0.11619 0.11386 = 0.17564 -0.05227 -0.06913 -0.01949 C409 1 -0.110434 -0.245602 0.623517 11.00000 0.11348 0.07044 = 0.18340 -0.00171 -0.07003 -0.05268 C408 1 -0.135222 -0.210927 0.605410 11.00000 0.09599 0.14436 = 0.22675 0.02295 -0.07112 -0.03356 AFIX 43 H408 2 -0.124001 -0.205620 0.577686 11.00000 -1.20000 AFIX 65 C407 1 -0.176429 -0.184018 0.627867 11.00000 0.11511 0.15717 = 0.26980 0.00733 -0.04593 -0.02453 AFIX 43 H407 2 -0.193370 -0.160320 0.615492 11.00000 -1.20000 AFIX 65 C406 1 -0.192848 -0.191783 0.668432 11.00000 0.18801 0.06563 = 0.27288 0.00782 -0.03050 -0.01834 AFIX 43 H406 2 -0.221011 -0.173392 0.683780 11.00000 -1.20000 AFIX 0 S321 6 0.507575 0.194786 0.851219 11.00000 0.23859 0.18195 = 0.24769 0.02873 -0.10828 -0.09279 C729 1 -0.567968 -0.210996 1.338851 11.00000 0.08084 0.09864 = 0.16208 -0.02320 -0.01728 -0.04101 AFIX 23 H72B 2 -0.549289 -0.198657 1.355358 11.00000 -1.20000 H72C 2 -0.580494 -0.242720 1.350347 11.00000 -1.20000 AFIX 0 C553 1 0.108376 -0.352719 0.875094 11.00000 10.20000 O525 5 0.443700 -0.189425 0.470100 11.00000 0.17576 0.13466 = 0.14552 -0.04102 0.00664 -0.04667 C83 1 0.717943 0.578955 0.658415 11.00000 0.11112 0.12605 = 0.19606 -0.03840 -0.02645 -0.05155 O30 5 0.763269 0.331645 0.533608 11.00000 0.12367 0.19327 = 0.14175 -0.06387 -0.04776 -0.02387 C12 1 0.553806 0.381840 0.710811 11.00000 0.14638 0.25955 = 0.19891 -0.02104 -0.02152 -0.01307 C530 1 0.366188 -0.165898 0.676352 11.00000 0.12477 0.14209 = 0.14157 -0.00845 -0.07940 -0.03362 AFIX 23 H53F 2 0.398126 -0.146703 0.670214 11.00000 -1.20000 H53G 2 0.379356 -0.198726 0.674109 11.00000 -1.20000 AFIX 0 O322 5 0.474169 0.211664 0.884087 11.00000 0.17058 0.24830 = 0.24917 0.04497 -0.11260 -0.09197 C510 1 0.188755 -0.027108 0.615251 11.00000 0.08862 0.09104 = 0.14986 -0.03636 -0.03665 -0.01438 C46 1 0.693557 0.408355 0.722881 11.00000 0.06516 0.13144 = 0.19525 -0.06838 -0.02543 0.00004 AFIX 116 N119 4 0.832919 0.674290 0.583756 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C120 1 0.819275 0.700839 0.553951 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C121 1 0.775552 0.731200 0.562954 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 AFIX 43 H121 2 0.766227 0.749345 0.542583 11.00000 -1.20000 AFIX 115 C122 1 0.745472 0.735012 0.601760 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C117 1 0.759115 0.708464 0.631565 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C118 1 0.802838 0.678103 0.622563 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C113 1 0.816483 0.651554 0.652367 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 C114 1 0.786404 0.655366 0.691174 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 AFIX 43 H114 2 0.795730 0.637220 0.711544 11.00000 -1.20000 AFIX 115 C115 1 0.742681 0.685726 0.700177 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 AFIX 43 H115 2 0.722124 0.688331 0.726700 11.00000 -1.20000 AFIX 115 C116 1 0.729037 0.712275 0.670373 11.00000 0.11022 0.14529 = 0.23325 -0.05610 -0.06672 -0.02219 AFIX 43 H116 2 0.699154 0.733025 0.676527 11.00000 -1.20000 AFIX 0 N102 4 0.886696 0.543785 0.537544 11.00000 0.11679 0.15059 = 0.14934 -0.03791 -0.05754 -0.00851 AFIX 43 H102 2 0.863412 0.554399 0.558367 11.00000 -1.20000 AFIX 0 N129 4 0.894129 0.670110 0.505481 11.00000 0.12243 0.11338 = 0.13637 -0.01523 -0.05936 -0.03036 AFIX 43 H129 2 0.904350 0.662010 0.526122 11.00000 -1.20000 AFIX 0 N447 4 -0.006218 -0.180671 0.618654 11.00000 0.16217 0.19309 = 0.23491 0.03049 -0.05302 -0.01610 AFIX 43 H447 2 0.010613 -0.196962 0.633167 11.00000 -1.20000 AFIX 0 O739 5 -0.741517 -0.063559 1.387941 11.00000 0.09043 0.13834 = 0.22003 -0.00574 -0.06100 -0.02085 O62 5 -0.380058 0.243381 1.155781 11.00000 0.14557 0.13192 = 0.21680 -0.05228 -0.06169 0.01646 S96 6 0.752646 0.648045 0.446748 11.00000 0.21623 0.54139 = 0.37934 0.04856 -0.12854 0.02873 O827 5 0.278939 0.315020 1.004110 11.00000 0.12703 0.11827 = 0.13605 -0.01910 -0.03244 -0.01322 N331 4 0.325263 0.455749 0.737824 11.00000 0.07199 0.06595 = 0.20639 -0.02790 -0.02582 -0.01551 AFIX 43 H331 2 0.296403 0.455981 0.758200 11.00000 -1.20000 AFIX 116 N620 4 -0.284811 0.070971 1.212517 11.00000 0.07440 0.14257 = 0.14669 -0.00162 -0.03904 -0.05489 C621 1 -0.320098 0.077075 1.249462 11.00000 0.06911 0.14180 = 0.15207 -0.01678 -0.03255 -0.05817 C622 1 -0.307680 0.059016 1.282660 11.00000 0.09014 0.09261 = 0.14619 -0.01477 -0.02949 -0.03767 AFIX 43 H622 2 -0.331798 0.063188 1.307910 11.00000 -1.20000 AFIX 115 C623 1 -0.259974 0.034851 1.278912 11.00000 0.09133 0.14478 = 0.15285 -0.04103 -0.04756 -0.02816 C618 1 -0.224686 0.028747 1.241967 11.00000 0.10976 0.11396 = 0.15783 -0.04752 -0.04414 -0.01057 C619 1 -0.237104 0.046806 1.208769 11.00000 0.09369 0.08841 = 0.15537 -0.02546 -0.03448 -0.04403 C614 1 -0.201817 0.040703 1.171823 11.00000 0.11563 0.16378 = 0.16263 -0.05634 -0.03122 -0.05281 C615 1 -0.154111 0.016539 1.168074 11.00000 0.10045 0.15246 = 0.17432 -0.08627 -0.03420 -0.05958 AFIX 43 H615 2 -0.129994 0.012367 1.142824 11.00000 -1.20000 AFIX 115 C616 1 -0.141691 -0.001521 1.201271 11.00000 0.07469 0.23116 = 0.19563 -0.03879 -0.02448 -0.05539 AFIX 43 H616 2 -0.109086 -0.018036 1.198709 11.00000 -1.20000 AFIX 115 C617 1 -0.176978 0.004583 1.238217 11.00000 0.07173 0.16520 = 0.17534 -0.04020 -0.05316 -0.03752 AFIX 43 H617 2 -0.168489 -0.007761 1.260906 11.00000 -1.20000 AFIX 0 N911 4 -0.151978 0.172691 1.138622 11.00000 0.06342 0.08869 = 0.11201 0.00809 -0.03330 -0.01113 AFIX 43 H911 2 -0.122021 0.157803 1.127623 11.00000 -1.20000 AFIX 0 O442 5 -0.187824 -0.095313 0.801560 11.00000 0.43363 0.27425 = 0.71373 -0.09770 0.02616 0.13688 C544 1 0.209614 -0.304990 0.843074 11.00000 0.08801 0.12860 = 0.14429 -0.01443 -0.05220 0.02235 C59A 1 0.219305 0.749110 1.129424 11.00000 0.19199 0.09276 = 0.14875 -0.00387 0.01084 -0.06849 AFIX 23 H59C 2 0.181597 0.740376 1.139942 11.00000 -1.20000 H59D 2 0.219685 0.783477 1.123009 11.00000 -1.20000 AFIX 0 C733 1 -0.693788 -0.139267 1.375426 11.00000 0.08942 0.15626 = 0.10910 -0.00100 0.03033 -0.01624 AFIX 13 H733 2 -0.700240 -0.142349 1.350043 11.00000 -1.20000 AFIX 0 C537 1 0.442745 -0.105056 0.793891 11.00000 0.18572 AFIX 137 H53H 2 0.439512 -0.074547 0.804510 11.00000 -1.50000 H53I 2 0.470440 -0.103889 0.768383 11.00000 -1.50000 H53J 2 0.452106 -0.129194 0.811873 11.00000 -1.50000 AFIX 0 O753 5 -0.534681 0.165613 1.329539 11.00000 0.14697 0.21865 = 0.18068 -0.03416 -0.04028 -0.00463 O97 5 0.790498 0.633606 0.409490 11.00000 0.16517 0.60045 = 0.31793 0.17477 -0.13230 0.00419 C754 1 -0.551309 0.196182 1.309363 11.00000 0.10028 0.23517 = 0.15308 -0.03866 -0.00920 0.01325 N667 4 -0.477654 0.001898 1.196293 11.00000 0.05017 0.08178 = 0.12633 -0.00431 -0.01957 -0.01935 AFIX 43 H667 2 -0.453158 -0.017144 1.201247 11.00000 -1.20000 AFIX 0 O879 5 -0.261588 0.321455 1.242296 11.00000 0.14045 0.22220 = 0.28509 -0.01778 0.01992 -0.00934 N603 4 -0.322744 0.195353 1.141569 11.00000 0.11753 0.09161 = 0.17547 -0.02280 -0.01977 -0.01966 C5A 1 0.547068 0.689857 1.079473 11.00000 0.16322 0.16751 = 0.14794 -0.02442 -0.06668 0.01325 AFIX 23 H5AA 2 0.586068 0.686104 1.069090 11.00000 -1.20000 H5AB 2 0.531697 0.666357 1.068180 11.00000 -1.20000 AFIX 0 O16X 5 0.289190 0.216273 1.019883 11.00000 0.10408 0.11649 = 0.11907 0.02207 -0.03270 -0.00574 C899 1 0.044763 0.131031 1.089219 11.00000 0.07097 0.05560 = 0.12117 -0.00881 -0.00969 -0.02561 C40B 1 0.056783 0.689668 1.001906 11.00000 0.13844 0.10047 = 0.07642 -0.02901 -0.01305 -0.02978 O697 5 -0.380819 -0.252173 1.359852 11.00000 0.24899 0.37619 = 0.27727 0.11252 -0.13294 0.01334 O484 5 0.182668 -0.166549 0.527894 11.00000 0.09078 0.11610 = 0.13842 -0.04044 -0.03368 -0.02503 N485 4 0.196651 -0.183313 0.584255 11.00000 0.07109 0.09724 = 0.17247 -0.06830 -0.00387 -0.03585 AFIX 43 H485 2 0.183016 -0.177027 0.608812 11.00000 -1.20000 AFIX 0 C483 1 0.169524 -0.158411 0.561316 11.00000 0.17204 0.04495 = 0.13610 0.00029 -0.10879 0.00591 N945 4 0.180804 0.014573 1.178327 11.00000 0.09452 0.15290 = 0.15025 -0.03881 -0.01294 0.02500 AFIX 43 H945 2 0.212393 0.007863 1.162387 11.00000 -1.20000 AFIX 0 O725 5 -0.332476 -0.361125 1.175324 11.00000 0.14667 0.19204 = 0.31355 -0.04372 -0.11976 -0.02068 O643 5 -0.467597 0.199441 1.073023 11.00000 0.20593 0.29657 = 0.20192 -0.08666 -0.09547 0.09008 O760 5 -0.512111 0.308128 1.319953 11.00000 0.21469 O243 5 0.429467 0.211567 0.437333 11.00000 0.21680 0.24381 = 0.24045 0.03120 -0.08389 -0.12061 C800 1 0.226404 0.332340 1.227500 11.00000 0.12754 0.13207 = 0.11347 0.00634 -0.05860 -0.04464 AFIX 23 H80C 2 0.231912 0.365053 1.215644 11.00000 -1.20000 H80D 2 0.220808 0.313153 1.207950 11.00000 -1.20000 AFIX 0 N684 4 -0.363620 -0.132317 1.187371 11.00000 0.09691 0.20791 = 0.24400 -0.02276 -0.06873 -0.02089 AFIX 43 H684 2 -0.387880 -0.110790 1.196666 11.00000 -1.20000 AFIX 0 C941 1 0.159198 -0.000517 1.123575 11.00000 0.05440 0.11100 = 0.12568 0.01453 -0.00100 0.00209 AFIX 13 H941 2 0.171602 -0.033673 1.127042 11.00000 -1.20000 AFIX 0 C557 1 -0.025131 -0.292828 0.895462 11.00000 0.15895 AFIX 137 H55H 2 -0.055542 -0.291610 0.885673 11.00000 -1.50000 H55I 2 -0.008248 -0.262237 0.889492 11.00000 -1.50000 H55J 2 -0.037179 -0.300716 0.923844 11.00000 -1.50000 AFIX 0 C328 1 0.359417 0.395740 0.770918 11.00000 0.14225 0.09704 = 0.14802 -0.02410 -0.05007 -0.00196 C955 1 0.298828 0.096024 1.204585 11.00000 0.07969 0.10005 = 0.22803 -0.02111 -0.05251 -0.01241 AFIX 13 H955 2 0.299202 0.091131 1.232244 11.00000 -1.20000 AFIX 0 O125 5 0.695098 0.778653 0.568077 11.00000 0.22658 0.20563 = 0.90459 0.03923 -0.23165 -0.10011 C201 1 0.185648 0.123497 0.542142 11.00000 0.14660 0.11349 = 0.22933 -0.04330 -0.10796 -0.00492 O656 5 -0.275609 -0.085966 1.259615 11.00000 0.11916 0.12287 = 0.34259 -0.09637 -0.02334 -0.01968 O480 5 0.066026 0.031722 0.567109 11.00000 0.41134 0.05623 = 0.41153 0.05798 -0.12358 -0.05335 AFIX 66 C51 1 0.566007 0.525329 0.690486 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 AFIX 43 H51 2 0.543966 0.527300 0.716731 11.00000 -1.20000 AFIX 65 C50 1 0.611511 0.497084 0.682574 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 N55 4 0.643761 0.494201 0.644174 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 C54 1 0.630509 0.519564 0.613686 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 C53 1 0.585006 0.547809 0.621599 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 AFIX 43 H53 2 0.575949 0.565143 0.600762 11.00000 -1.20000 AFIX 65 C52 1 0.552755 0.550692 0.659998 11.00000 0.08314 0.13714 = 0.19541 -0.01911 -0.05921 -0.02239 AFIX 43 H52 2 0.521655 0.569997 0.665406 11.00000 -1.20000 AFIX 0 C348 1 0.231921 0.561662 0.561791 11.00000 0.07114 0.10169 = 0.09207 0.00338 -0.02570 0.00998 AFIX 23 H34C 2 0.240564 0.562918 0.533010 11.00000 -1.20000 H34D 2 0.195690 0.574999 0.572327 11.00000 -1.20000 AFIX 0 C347 1 0.231680 0.510396 0.577812 11.00000 0.10061 0.15330 = 0.17971 -0.01906 -0.03204 -0.02351 AFIX 23 H34E 2 0.230383 0.509473 0.605516 11.00000 -1.20000 H34F 2 0.265807 0.495674 0.563372 11.00000 -1.20000 AFIX 0 S695 6 -0.389589 -0.204361 1.370207 11.00000 0.21227 0.22096 = 0.26014 0.04997 -0.13037 -0.02326 AFIX 66 C851 1 -0.036920 0.431751 1.091543 11.00000 0.14546 0.19702 = 0.15900 -0.04178 -0.03455 0.05010 AFIX 43 H851 2 -0.049488 0.457123 1.077673 11.00000 -1.20000 AFIX 65 C850 1 -0.057513 0.425139 1.132080 11.00000 0.11864 0.16261 = 0.16532 -0.02410 -0.01870 0.00056 AFIX 43 H850 2 -0.084156 0.445992 1.145917 11.00000 -1.20000 AFIX 65 C849 1 -0.039125 0.388015 1.152373 11.00000 0.09347 0.11910 = 0.17296 -0.03382 -0.04093 -0.04043 N854 4 -0.000143 0.357504 1.132128 11.00000 0.08808 0.13964 = 0.16517 -0.04980 -0.05525 -0.03165 C853 1 0.020451 0.364116 1.091591 11.00000 0.12302 0.14591 = 0.15573 -0.07642 -0.09125 0.00195 C852 1 0.002062 0.401239 1.071297 11.00000 0.10519 0.15648 = 0.16214 -0.06649 -0.06541 0.01430 AFIX 43 H852 2 0.016137 0.405758 1.043592 11.00000 -1.20000 AFIX 0 C336 1 0.423141 0.540449 0.708571 11.00000 10.16150 AFIX 137 H33C 2 0.449889 0.553810 0.684944 11.00000 -1.50000 H33D 2 0.412009 0.510293 0.703624 11.00000 -1.50000 H33E 2 0.438222 0.535756 0.730115 11.00000 -1.50000 AFIX 116 N674 4 -0.409871 -0.060284 1.152322 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C675 1 -0.374799 -0.092092 1.130136 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C676 1 -0.373066 -0.096071 1.091791 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 AFIX 43 H676 2 -0.349096 -0.117810 1.076628 11.00000 -1.20000 AFIX 115 C677 1 -0.406405 -0.068241 1.075630 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C672 1 -0.441477 -0.036433 1.097816 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C673 1 -0.443211 -0.032454 1.136161 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C668 1 -0.478282 -0.000647 1.158348 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 C669 1 -0.511621 0.027183 1.142189 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 AFIX 43 H669 2 -0.535591 0.048922 1.157352 11.00000 -1.20000 AFIX 115 C670 1 -0.509889 0.023206 1.103843 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 AFIX 43 H670 2 -0.532675 0.042226 1.092799 11.00000 -1.20000 AFIX 115 C671 1 -0.474818 -0.008602 1.081657 11.00000 0.14931 0.16121 = 0.15733 -0.03061 -0.03609 -0.05278 AFIX 43 H671 2 -0.473634 -0.011320 1.055449 11.00000 -1.20000 AFIX 0 C334 1 0.374349 0.574604 0.719748 11.00000 10.20000 AFIX 13 H334 2 0.373104 0.599827 0.698862 11.00000 -1.20000 AFIX 0 O881 5 -0.265392 0.270102 1.296807 11.00000 0.10720 0.32411 = 0.39993 -0.11626 -0.07308 0.00568 C142 1 1.020182 0.469274 0.423775 11.00000 0.08438 0.13498 = 0.26818 -0.02506 -0.06653 -0.03883 AFIX 13 H142 2 1.048559 0.459831 0.399932 11.00000 -1.20000 AFIX 0 O128 5 0.844692 0.704776 0.482596 11.00000 0.13755 0.20274 = 0.19816 0.02182 -0.06833 -0.01487 O498 5 0.333680 -0.367491 0.643708 11.00000 0.13689 0.08398 = 0.25961 -0.02412 -0.08833 0.00857 O10X 5 -0.399579 0.072513 1.389752 11.00000 0.25411 0.29416 = 0.20500 -0.07455 -0.05707 -0.06584 AFIX 116 C89 1 0.689727 0.653109 0.529670 11.00000 0.15230 0.16631 = 0.22491 -0.04440 -0.11282 0.00809 AFIX 43 H89 2 0.679747 0.669102 0.508714 11.00000 -1.20000 AFIX 115 C88 1 0.657335 0.655897 0.568044 11.00000 0.21432 0.14499 = 0.23582 -0.07925 -0.10889 0.05298 AFIX 43 H88 2 0.625215 0.673796 0.573313 11.00000 -1.20000 AFIX 115 C87 1 0.671938 0.632498 0.598707 11.00000 0.11896 0.13518 = 0.20093 -0.03963 -0.03741 0.01027 AFIX 43 H87 2 0.649799 0.634403 0.624933 11.00000 -1.20000 AFIX 115 C86 1 0.718933 0.606310 0.590997 11.00000 0.10017 0.11332 = 0.20217 -0.05837 -0.06504 -0.01383 C91 1 0.751326 0.603521 0.552624 11.00000 0.07247 0.14307 = 0.19849 -0.03107 -0.06183 -0.02102 C90 1 0.736724 0.626920 0.521960 11.00000 0.15230 0.16631 = 0.22491 -0.04440 -0.11282 0.00809 C95 1 0.769115 0.624133 0.483587 11.00000 0.14466 0.11374 = 0.21666 -0.00821 -0.09811 -0.03568 C94 1 0.816110 0.597945 0.475876 11.00000 0.14892 0.17919 = 0.17440 -0.00255 -0.08143 -0.02129 AFIX 43 H94 2 0.838249 0.596040 0.449649 11.00000 -1.20000 AFIX 115 PART -1 C93 1 0.830714 0.574545 0.506538 11.00000 0.13474 0.07446 = 0.16053 0.00590 -0.04578 -0.03732 PART 0 N92 4 0.798323 0.577333 0.544912 11.00000 0.07778 0.10123 = 0.15859 -0.00982 -0.04995 -0.03326 AFIX 0 C956 1 0.352294 0.080264 1.175414 11.00000 0.13578 AFIX 137 H95F 2 0.378047 0.105242 1.170078 11.00000 -1.50000 H95G 2 0.346783 0.073763 1.150934 11.00000 -1.50000 H95H 2 0.365738 0.051858 1.186851 11.00000 -1.50000 AFIX 0 C602 1 -0.352233 0.218841 1.170618 11.00000 0.14526 0.14903 = 0.20565 -0.06861 -0.06111 0.02789 O98 5 0.752523 0.698758 0.441288 11.00000 0.17249 0.34287 = 0.32214 -0.02104 -0.11602 0.04844 O19X 5 0.164679 0.165954 0.840820 11.00000 0.12087 0.13083 = 0.22349 -0.06369 -0.06499 -0.01866 AFIX 116 C72A 1 0.353662 0.480442 1.164963 11.00000 0.18713 0.16401 = 0.19872 0.03909 -0.02002 0.04947 AFIX 43 H72A 2 0.365571 0.454526 1.178698 11.00000 -1.20000 AFIX 115 C71A 1 0.373891 0.486995 1.124405 11.00000 0.22563 0.17588 = 0.18387 -0.03497 -0.06717 0.04021 AFIX 43 H71A 2 0.399625 0.465559 1.110420 11.00000 -1.20000 AFIX 115 C70A 1 0.356466 0.524913 1.104309 11.00000 0.19178 0.16376 = 0.13326 -0.04913 -0.07609 0.00666 AFIX 43 H70A 2 0.370291 0.529392 1.076589 11.00000 -1.20000 AFIX 115 C69A 1 0.318813 0.556278 1.124771 11.00000 0.11044 0.12100 = 0.12765 -0.03537 -0.08336 -0.03629 C74A 1 0.298584 0.549725 1.165329 11.00000 0.10011 0.09344 = 0.13416 -0.02496 -0.07257 -0.02044 C73A 1 0.316009 0.511807 1.185426 11.00000 0.10095 0.13662 = 0.16519 0.01315 -0.05499 -0.00562 C78A 1 0.295782 0.505252 1.225984 11.00000 0.06775 0.11650 = 0.17029 0.03114 -0.05395 -0.02503 C77A 1 0.258129 0.536616 1.246447 11.00000 0.08789 0.12400 = 0.17251 0.01358 -0.04734 -0.03334 AFIX 43 H77A 2 0.244304 0.532137 1.274167 11.00000 -1.20000 AFIX 115 PART -1 C76A 1 0.240703 0.574534 1.226352 11.00000 0.12565 0.11902 = 0.14009 -0.03361 -0.06846 -0.00077 PART 0 N75A 4 0.260931 0.581089 1.185794 11.00000 0.10378 0.07566 = 0.14423 -0.03081 -0.06008 -0.03532 AFIX 0 O698 5 -0.435487 -0.198298 1.403252 11.00000 0.24801 0.34510 = 0.29520 -0.00256 -0.16724 -0.13322 O21X 5 0.034929 0.120025 0.896387 11.00000 0.23803 0.26578 = 0.13269 -0.05809 -0.01852 -0.16401 C11B 1 0.178917 0.471136 1.186732 11.00000 0.09742 0.13345 = 0.18763 -0.03961 -0.04543 -0.00254 C341 1 0.165534 0.410408 0.714249 11.00000 0.17082 AFIX 137 H34G 2 0.181796 0.379068 0.710693 11.00000 -1.50000 H34H 2 0.135669 0.413376 0.703821 11.00000 -1.50000 H34I 2 0.152839 0.415153 0.742184 11.00000 -1.50000 AFIX 0 N847 4 -0.032731 0.342416 1.213477 11.00000 0.16506 0.16833 = 0.14477 -0.04118 -0.03065 -0.01415 AFIX 43 H847 2 -0.008675 0.323689 1.199251 11.00000 -1.20000 AFIX 0 C882 1 -0.095921 0.293273 1.124792 11.00000 0.07237 0.18186 = 0.17117 -0.05368 -0.01041 -0.01321 AFIX 116 C78 1 0.779884 0.519505 0.733427 11.00000 0.20196 0.12369 = 0.22302 -0.04051 -0.03920 -0.00770 C77 1 0.746813 0.548754 0.718051 11.00000 0.12821 0.11439 = 0.21697 -0.04969 -0.04473 -0.05595 AFIX 43 H77 2 0.723070 0.570048 0.733920 11.00000 -1.20000 AFIX 115 C76 1 0.748479 0.546846 0.679457 11.00000 0.12030 0.11887 = 0.21468 -0.06333 -0.02432 -0.03705 N75 4 0.783218 0.515689 0.656238 11.00000 0.07014 0.12312 = 0.17707 -0.02384 -0.02183 -0.03038 C74 1 0.816290 0.486440 0.671613 11.00000 0.06832 0.19141 = 0.18402 -0.04678 -0.04801 -0.01052 C73 1 0.814624 0.488348 0.710207 11.00000 0.13175 0.12632 = 0.18972 -0.04650 -0.06520 -0.03049 C72 1 0.847695 0.459100 0.725585 11.00000 0.09776 0.16639 = 0.18835 -0.01742 -0.05682 -0.05042 AFIX 43 H72 2 0.846555 0.460405 0.751962 11.00000 -1.20000 AFIX 115 C71 1 0.882434 0.427944 0.702366 11.00000 0.12063 0.14521 = 0.19650 0.01335 -0.05967 -0.02222 AFIX 43 H71 2 0.905037 0.407954 0.712876 11.00000 -1.20000 AFIX 115 C70 1 0.884101 0.426035 0.663772 11.00000 0.06220 0.09639 = 0.17970 0.01427 -0.01829 -0.05026 AFIX 43 H70 2 0.907844 0.404740 0.647904 11.00000 -1.20000 AFIX 115 C69 1 0.851030 0.455283 0.648395 11.00000 0.15461 0.17187 = 0.18078 -0.06229 -0.08494 0.01907 AFIX 0 N162 4 0.824861 0.198041 0.461415 11.00000 0.16817 N657 4 -0.337809 -0.035190 1.240771 11.00000 0.08840 0.21044 = 0.22062 -0.08122 -0.00816 -0.03563 AFIX 43 H657 2 -0.344049 -0.015133 1.222615 11.00000 -1.20000 AFIX 0 N31 4 0.747956 0.350380 0.599743 11.00000 0.12612 0.09285 = 0.13181 -0.03604 -0.03665 -0.01310 AFIX 43 H31 2 0.723785 0.364665 0.617971 11.00000 -1.20000 AFIX 0 N14A 4 0.411244 0.752857 1.186981 11.00000 0.12838 0.09244 = 0.19427 -0.02050 -0.06323 -0.00848 AFIX 43 H14A 2 0.424844 0.746723 1.162384 11.00000 -1.20000 AFIX 0 O426 5 0.085387 -0.501949 0.674027 11.00000 0.14254 0.21476 = 0.28722 -0.06157 -0.09537 0.01286 O680 5 -0.402419 -0.029035 1.007428 11.00000 0.29630 0.31270 = 0.23906 -0.14080 0.02513 0.06401 N965 4 0.348762 0.248811 1.147067 11.00000 0.21942 AFIX 43 H965 2 0.317417 0.258667 1.145910 11.00000 -1.20000 AFIX 0 C548 1 0.131298 -0.391145 0.924963 11.00000 0.18430 0.18147 = 0.11804 -0.06078 -0.06257 -0.01552 AFIX 23 H54D 2 0.147705 -0.392021 0.946025 11.00000 -1.20000 H54E 2 0.092344 -0.390817 0.937190 11.00000 -1.20000 AFIX 0 O842 5 -0.056843 0.231045 1.371216 11.00000 0.41881 0.16830 = 0.10602 0.01309 -0.06759 -0.12154 C56A 1 0.225527 0.751170 1.195924 11.00000 0.06563 0.12762 = 0.05818 0.01070 -0.00364 -0.02356 AFIX 116 C15A 1 0.370933 0.788734 1.194645 11.00000 0.13218 0.19517 = 0.15931 -0.00765 -0.09080 -0.05660 C16A 1 0.349954 0.809281 1.229669 11.00000 0.18032 0.08792 = 0.14599 0.02396 -0.10659 -0.07852 AFIX 43 H16A 2 0.360536 0.798052 1.251720 11.00000 -1.20000 AFIX 115 C17A 1 0.313491 0.846258 1.232430 11.00000 0.17686 0.10311 = 0.17846 0.02782 -0.08381 -0.07518 AFIX 43 H17A 2 0.299153 0.860301 1.256368 11.00000 -1.20000 AFIX 115 C18A 1 0.298007 0.862688 1.200167 11.00000 0.07334 0.07837 = 0.14975 0.01263 -0.02651 -0.04425 AFIX 43 H18A 2 0.273087 0.887959 1.202054 11.00000 -1.20000 AFIX 115 C19A 1 0.318986 0.842141 1.165142 11.00000 0.06418 0.13636 = 0.15957 -0.01538 -0.03167 -0.03266 C20A 1 0.355449 0.805164 1.162380 11.00000 0.06082 0.09993 = 0.12209 0.00237 -0.02744 -0.04985 N21A 4 0.376430 0.784616 1.127357 11.00000 0.09130 0.13363 = 0.11271 0.01021 -0.01700 -0.02971 C22A 1 0.360947 0.801045 1.095093 11.00000 0.08462 0.12220 = 0.11297 0.00047 -0.01254 -0.01600 C23A 1 0.324484 0.838021 1.097853 11.00000 0.05816 0.12026 = 0.15426 -0.00604 -0.02310 -0.02931 AFIX 43 H23A 2 0.313903 0.849250 1.075802 11.00000 -1.20000 AFIX 115 C24A 1 0.303504 0.858569 1.132877 11.00000 0.07467 0.06277 = 0.16976 -0.01932 -0.04453 -0.02989 AFIX 0 O124 5 0.707876 0.811392 0.630404 11.00000 0.11710 0.43845 = 0.32357 0.05413 -0.04640 0.05495 C137 1 1.104087 0.696523 0.434565 11.00000 0.21204 AFIX 137 H13G 2 1.096462 0.730289 0.432509 11.00000 -1.50000 H13H 2 1.141877 0.691116 0.431093 11.00000 -1.50000 H13I 2 1.083177 0.682614 0.460401 11.00000 -1.50000 AFIX 0 C567 1 -0.148385 -0.478500 0.956029 11.00000 0.16307 C29A 1 0.373211 0.770803 1.062690 11.00000 0.05242 0.10364 = 0.14042 0.00469 -0.02434 0.00613 O625 5 -0.207642 0.043299 1.322093 11.00000 0.15153 0.20223 = 0.13415 -0.01408 -0.01530 -0.07378 C127 1 0.849876 0.693888 0.513223 11.00000 0.10590 0.12339 = 0.18068 -0.02073 -0.05946 -0.03367 O126 5 0.646228 0.741882 0.634089 11.00000 0.23767 0.26668 = 0.40186 -0.15579 -0.15934 -0.03556 C332 1 0.326924 0.494572 0.707423 11.00000 0.05906 0.13672 = 0.13216 -0.03302 -0.03701 -0.01282 AFIX 13 H332 2 0.360390 0.491597 0.685156 11.00000 -1.20000 AFIX 0 O323 5 0.562398 0.200267 0.844977 11.00000 0.17058 0.24830 = 0.24917 0.04497 -0.11260 -0.09197 C448 1 0.024250 -0.191838 0.578772 11.00000 0.16429 0.31624 = 0.22933 -0.03719 -0.11460 -0.03216 AFIX 23 H44A 2 0.041800 -0.162147 0.566157 11.00000 -1.20000 H44B 2 -0.003203 -0.195761 0.566304 11.00000 -1.20000 AFIX 116 C414 1 -0.000520 -0.336894 0.617360 11.00000 0.09599 0.19281 = 0.13543 -0.00001 -0.00750 -0.02027 C415 1 0.018484 -0.358257 0.582603 11.00000 0.19059 0.16667 = 0.12274 0.01860 -0.01834 -0.02986 AFIX 43 H415 2 0.006520 -0.347572 0.561079 11.00000 -1.20000 AFIX 115 C416 1 0.054993 -0.395255 0.579338 11.00000 0.26960 0.24541 = 0.15344 -0.06342 -0.06997 0.05231 AFIX 43 H416 2 0.067982 -0.409856 0.555584 11.00000 -1.20000 AFIX 115 C417 1 0.072498 -0.410890 0.610830 11.00000 0.22079 0.21516 = 0.16876 -0.04800 -0.06300 0.04546 AFIX 43 H417 2 0.097451 -0.436176 0.608599 11.00000 -1.20000 AFIX 115 C418 1 0.053495 -0.389527 0.645587 11.00000 0.22079 0.21516 = 0.16876 -0.04800 -0.06300 0.04546 C419 1 0.016985 -0.352529 0.648852 11.00000 0.11518 0.14157 = 0.14449 -0.00760 -0.02610 -0.04094 N420 4 -0.002020 -0.331164 0.683608 11.00000 0.08346 0.12114 = 0.17107 -0.02623 -0.04195 -0.05165 C421 1 0.015484 -0.346798 0.715101 11.00000 0.07108 0.20924 = 0.17609 -0.06784 -0.05129 -0.01203 C422 1 0.051993 -0.383796 0.711837 11.00000 0.08138 0.19476 = 0.14972 -0.02366 -0.02067 -0.01125 AFIX 43 H422 2 0.063957 -0.394480 0.733361 11.00000 -1.20000 AFIX 115 C423 1 0.070998 -0.405160 0.677081 11.00000 0.10705 0.10794 = 0.15101 -0.00730 -0.01550 -0.03396 AFIX 66 C652 1 -0.217144 -0.101879 1.182528 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 AFIX 43 H652 2 -0.205189 -0.121557 1.200886 11.00000 -1.20000 AFIX 65 C651 1 -0.191214 -0.103090 1.142676 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 AFIX 43 H651 2 -0.161537 -0.123595 1.133798 11.00000 -1.20000 AFIX 65 C650 1 -0.208705 -0.074299 1.115816 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 AFIX 43 H650 2 -0.190983 -0.075127 1.088579 11.00000 -1.20000 AFIX 65 C649 1 -0.252127 -0.044298 1.128806 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 N654 4 -0.278057 -0.043087 1.168658 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 C653 1 -0.260567 -0.071877 1.195519 11.00000 0.11992 0.14914 = 0.33016 -0.08756 -0.00567 0.01509 AFIX 0 C53B 1 0.343583 0.780634 0.935298 11.00000 0.11334 0.11897 = 0.11787 -0.01953 -0.05646 0.00010 AFIX 13 H53K 2 0.329786 0.768923 0.963580 11.00000 -1.20000 AFIX 0 C682 1 -0.347408 -0.130000 1.148742 11.00000 0.10616 0.29142 = 0.24987 -0.01880 -0.07970 0.01804 C48B 1 0.213696 0.809658 0.915994 11.00000 0.10474 0.17343 = 0.10519 -0.04104 -0.05811 -0.01214 AFIX 13 H48B 2 0.224777 0.785028 0.897128 11.00000 -1.20000 AFIX 0 O281 5 0.575475 0.114743 0.520631 11.00000 0.14049 0.18683 = 0.17207 0.00425 0.02618 0.00167 C746 1 -0.689530 0.081154 1.321261 11.00000 0.10166 0.15992 = 0.09929 -0.05234 -0.00644 0.02485 AFIX 13 H746 2 -0.682958 0.060373 1.299543 11.00000 -1.20000 AFIX 0 C966 1 0.396367 0.245952 1.108783 11.00000 0.19257 C160 1 0.844615 0.176166 0.487059 11.00000 0.15958 C845 1 -0.044091 0.334934 1.251173 11.00000 0.13234 0.16933 = 0.14308 -0.01580 -0.04958 0.00139 AFIX 66 C64 1 0.849132 0.424768 0.550573 11.00000 0.11661 0.07325 = 0.26404 -0.03654 -0.08627 -0.02973 C63 1 0.874740 0.402476 0.517030 11.00000 0.10380 0.10524 = 0.19159 0.03066 -0.04044 -0.01004 AFIX 43 H63 2 0.906363 0.384669 0.515260 11.00000 -1.20000 AFIX 65 C62 1 0.854077 0.406240 0.486077 11.00000 0.11797 0.16795 = 0.19039 0.03751 -0.04553 -0.01720 AFIX 43 H62 2 0.871579 0.391005 0.463152 11.00000 -1.20000 AFIX 65 C61 1 0.807808 0.432295 0.488667 11.00000 0.10335 0.12627 = 0.15389 0.03518 -0.03691 -0.03499 AFIX 43 H61 2 0.793686 0.434868 0.467512 11.00000 -1.20000 AFIX 65 C60 1 0.782199 0.454587 0.522210 11.00000 0.16022 0.23343 = 0.19416 -0.03991 -0.08483 0.00780 N65 4 0.802861 0.450823 0.553163 11.00000 0.12172 0.07408 = 0.19360 -0.01830 -0.06834 -0.01849 AFIX 0 O99 5 0.701962 0.632605 0.444561 11.00000 0.16400 0.43054 = 0.30513 -0.04343 -0.09291 0.07114 C61B 1 0.483552 0.868226 0.906056 11.00000 0.23478 O44A 5 0.481758 0.503766 1.026058 11.00000 0.18571 0.14140 = 0.26430 -0.08334 -0.00607 0.03258 C748 1 -0.654374 0.123583 1.304913 11.00000 0.07082 0.15469 = 0.20795 0.00461 -0.04989 0.04569 C38B 1 0.013546 0.537334 1.011023 11.00000 0.13148 AFIX 137 H38A 2 -0.002910 0.507490 1.023236 11.00000 -1.50000 H38B 2 0.045156 0.541167 1.018632 11.00000 -1.50000 H38C 2 0.023636 0.537535 0.982500 11.00000 -1.50000 AFIX 0 C50C 1 0.230497 0.945299 0.871920 11.00000 0.20163 0.16930 = 0.19330 -0.03082 -0.14379 0.04454 AFIX 23 H50C 2 0.267601 0.955597 0.860617 11.00000 -1.20000 H50D 2 0.214972 0.944054 0.850571 11.00000 -1.20000 AFIX 0 C400 1 -0.141481 -0.348929 0.785533 11.00000 0.08631 0.17830 = 0.28527 -0.03578 -0.09518 -0.04283 AFIX 23 H40C 2 -0.105376 -0.352044 0.766824 11.00000 -1.20000 H40D 2 -0.163600 -0.373015 0.780943 11.00000 -1.20000 AFIX 0 C163 1 0.815808 0.187932 0.558845 11.00000 0.12666 0.06338 = 0.24555 -0.00985 -0.08196 -0.01882 AFIX 23 H16C 2 0.822679 0.208530 0.576991 11.00000 -1.20000 H16D 2 0.833556 0.157387 0.562299 11.00000 -1.20000 AFIX 66 C51A 1 0.293692 0.688991 1.279454 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 AFIX 43 H51C 2 0.310232 0.675362 1.297767 11.00000 -1.20000 AFIX 65 C50A 1 0.309706 0.675392 1.241573 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 N55A 4 0.285506 0.695334 1.214778 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 C54A 1 0.245292 0.728875 1.225863 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 C53A 1 0.229278 0.742475 1.263744 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 AFIX 43 H53L 2 0.201793 0.765399 1.271320 11.00000 -1.20000 AFIX 65 C52A 1 0.253477 0.722533 1.290539 11.00000 0.15324 0.22066 = 0.15532 -0.07258 -0.01146 -0.06512 AFIX 43 H52E 2 0.242532 0.731828 1.316429 11.00000 -1.20000 AFIX 0 C401 1 -0.165005 -0.299078 0.777358 11.00000 0.06411 0.19365 = 0.22606 -0.04189 -0.05467 -0.02279 AFIX 116 N38A 4 0.415574 0.646699 1.109875 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 C39A 1 0.430715 0.607814 1.130306 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 C40A 1 0.458214 0.570685 1.110311 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 AFIX 43 H40E 2 0.468562 0.544110 1.124275 11.00000 -1.20000 AFIX 115 C41A 1 0.470572 0.572441 1.069886 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 C36A 1 0.455431 0.611326 1.049455 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 C37A 1 0.427932 0.648455 1.069449 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 PART -1 C32A 1 0.412790 0.687340 1.049019 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 PART 0 C33A 1 0.425147 0.689097 1.008594 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 AFIX 43 H33I 2 0.414798 0.715673 0.994631 11.00000 -1.20000 AFIX 115 C34A 1 0.452646 0.651969 0.988599 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 AFIX 43 H34M 2 0.461091 0.653170 0.960970 11.00000 -1.20000 AFIX 115 C35A 1 0.467787 0.613084 1.009029 11.00000 0.12600 0.11932 = 0.27352 -0.04325 -0.07859 -0.00334 AFIX 43 H35H 2 0.486582 0.587709 0.995362 11.00000 -1.20000 AFIX 0 C547 1 0.147991 -0.346541 0.897017 11.00000 0.11269 0.16134 = 0.27659 -0.01180 -0.07951 -0.00361 AFIX 13 H547 2 0.140779 -0.317407 0.911039 11.00000 -1.20000 AFIX 0 N566 4 -0.120262 -0.471540 0.914234 11.00000 0.13512 AFIX 43 H566 2 -0.111458 -0.495320 0.899701 11.00000 -1.20000 AFIX 0 C153 1 1.003992 0.217987 0.479240 11.00000 0.19375 AFIX 137 H15A 2 0.990065 0.191024 0.497982 11.00000 -1.50000 H15C 2 1.041095 0.222317 0.477103 11.00000 -1.50000 H15D 2 1.001620 0.212426 0.453579 11.00000 -1.50000 AFIX 0 C362 1 0.012431 0.209345 0.630391 11.00000 0.21219 C648 1 -0.258902 -0.015256 1.092974 11.00000 0.16082 0.26384 = 0.24250 -0.10177 0.00916 0.00545 AFIX 23 H64A 2 -0.227610 0.004300 1.079675 11.00000 -1.20000 H64B 2 -0.264387 -0.035606 1.074127 11.00000 -1.20000 AFIX 0 C49C 1 0.227094 0.897459 0.896284 11.00000 0.23003 0.20613 = 0.22536 -0.03557 -0.12065 -0.01548 AFIX 23 H49E 2 0.264231 0.888143 0.893873 11.00000 -1.20000 H49F 2 0.210311 0.904465 0.923808 11.00000 -1.20000 AFIX 0 C655 1 -0.295600 -0.063372 1.236892 11.00000 0.10867 0.30072 = 0.31994 -0.08326 -0.00472 0.02127 N350 4 0.252310 0.589194 0.613484 11.00000 0.13875 AFIX 137 H35D 2 0.280724 0.583992 0.622264 11.00000 -1.20000 H35E 2 0.229526 0.565076 0.622935 11.00000 -1.20000 H35F 2 0.235532 0.616435 0.621873 11.00000 -1.20000 AFIX 0 O565 5 -0.121538 -0.392594 0.916159 11.00000 0.25264 C2 1 0.719334 0.217677 0.641219 11.00000 0.08406 0.18645 = 0.29399 -0.06479 -0.01285 -0.05724 C29 1 0.737601 0.349149 0.564232 11.00000 0.11834 0.14864 = 0.13638 -0.05602 -0.03015 -0.09145 C46A 1 0.411476 0.605527 1.173362 11.00000 0.13681 0.11031 = 0.13151 -0.02187 -0.03557 -0.03347 C135 1 1.102200 0.621337 0.397420 11.00000 0.13671 0.13258 = 0.23190 -0.04624 -0.03233 0.05125 AFIX 23 H13J 2 1.100055 0.614827 0.371624 11.00000 -1.20000 H13K 2 1.139064 0.614490 0.397282 11.00000 -1.20000 AFIX 0 N63B 4 0.511933 0.906849 0.888710 11.00000 10.25000 O3 5 0.748834 0.188379 0.649945 11.00000 0.14446 0.22664 = 0.32820 -0.10733 -0.04732 0.00509 C742 1 -0.609346 -0.000159 1.388194 11.00000 0.15879 AFIX 137 H74A 2 -0.615510 0.026416 1.404223 11.00000 -1.50000 H74B 2 -0.582843 0.008133 1.362793 11.00000 -1.50000 H74C 2 -0.596475 -0.027309 1.401549 11.00000 -1.50000 AFIX 0 C39B 1 -0.075276 0.576112 1.011847 11.00000 10.13000 AFIX 137 H39A 2 -0.065830 0.584301 0.983562 11.00000 -1.50000 H39B 2 -0.101972 0.598572 1.025597 11.00000 -1.50000 H39C 2 -0.089656 0.544502 1.018223 11.00000 -1.50000 AFIX 0 C37B 1 -0.025849 0.577614 1.024599 11.00000 10.13000 AFIX 13 H37B 2 -0.036437 0.577456 1.053714 11.00000 -1.20000 AFIX 0 C36B 1 -0.007833 0.626689 1.005461 11.00000 0.10136 AFIX 23 H36C 2 -0.037220 0.649834 1.013687 11.00000 -1.20000 H36D 2 0.003453 0.626966 0.976603 11.00000 -1.20000 AFIX 0 O3A 5 0.562290 0.736590 0.997904 11.00000 0.27914 0.23211 = 0.28123 -0.05912 -0.00490 0.08170 O80A 5 0.368364 0.452868 1.241595 11.00000 0.27642 0.18002 = 0.20835 -0.04108 -0.11791 0.04609 C561 1 -0.075311 -0.413293 0.858201 11.00000 0.17884 0.23437 = 0.19380 -0.06585 -0.08808 0.00021 AFIX 13 H561 2 -0.052464 -0.442189 0.852926 11.00000 -1.20000 AFIX 116 C440 1 -0.103704 -0.123036 0.747908 11.00000 0.12381 0.16496 = 0.35745 -0.09263 -0.03925 0.00269 C439 1 -0.089712 -0.119641 0.707329 11.00000 0.13826 0.13827 = 0.36317 -0.06987 -0.06091 0.01761 AFIX 43 H439 2 -0.097813 -0.091789 0.693611 11.00000 -1.20000 AFIX 115 C438 1 -0.063869 -0.156997 0.686823 11.00000 0.09729 0.09394 = 0.32283 -0.07172 -0.10648 -0.03483 N437 4 -0.052016 -0.197749 0.706895 11.00000 0.09767 0.13367 = 0.27398 -0.08651 -0.11396 -0.00726 C436 1 -0.066006 -0.201145 0.747474 11.00000 0.10728 0.17627 = 0.27297 -0.11809 -0.12263 -0.00192 C435 1 -0.091850 -0.163789 0.767981 11.00000 0.09034 0.18227 = 0.30531 -0.08880 -0.01486 0.00074 C434 1 -0.105842 -0.167183 0.808559 11.00000 0.09126 0.18757 = 0.29795 -0.11775 -0.00208 -0.04691 AFIX 43 H434 2 -0.123505 -0.141651 0.822574 11.00000 -1.20000 AFIX 115 C433 1 -0.093990 -0.207934 0.828632 11.00000 0.15946 0.21040 = 0.25794 -0.10926 -0.02511 -0.05427 AFIX 43 H433 2 -0.103552 -0.210254 0.856366 11.00000 -1.20000 AFIX 115 C432 1 -0.068146 -0.245290 0.808127 11.00000 0.17152 0.22441 = 0.24115 -0.08299 -0.04864 -0.00189 AFIX 43 H432 2 -0.060045 -0.273142 0.821846 11.00000 -1.20000 AFIX 115 C431 1 -0.054154 -0.241896 0.767548 11.00000 0.06415 0.16265 = 0.24372 -0.09819 -0.06179 -0.01589 AFIX 0 O324 5 0.498354 0.149276 0.844000 11.00000 0.13840 0.33697 = 0.24294 0.11505 -0.12890 -0.05316 O443 5 -0.112985 -0.048136 0.786154 11.00000 0.43363 0.27425 = 0.71373 -0.09770 0.02616 0.13688 O444 5 -0.162007 -0.048900 0.741115 11.00000 0.43363 0.27425 = 0.71373 -0.09770 0.02616 0.13688 C148 1 1.126671 0.337722 0.454649 11.00000 0.21877 C349 1 0.270116 0.592516 0.570975 11.00000 0.08043 0.15343 = 0.19560 -0.08955 -0.04100 0.02779 AFIX 23 H34J 2 0.307058 0.580702 0.560597 11.00000 -1.20000 H34K 2 0.267766 0.625244 0.559930 11.00000 -1.20000 AFIX 0 C735 1 -0.744981 -0.210424 1.405463 11.00000 0.14696 AFIX 13 H735 2 -0.708213 -0.223930 1.399726 11.00000 -1.20000 AFIX 0 C736 1 -0.760881 -0.205562 1.368256 11.00000 10.17000 AFIX 137 H73F 2 -0.752204 -0.174198 1.354886 11.00000 -1.50000 H73G 2 -0.799056 -0.210215 1.375090 11.00000 -1.50000 H73H 2 -0.741587 -0.229154 1.350915 11.00000 -1.50000 AFIX 0 C564 1 -0.108826 -0.429376 0.899431 11.00000 0.13754 C335 1 0.360501 0.590756 0.761022 11.00000 10.21581 AFIX 137 H33F 2 0.347763 0.564115 0.780437 11.00000 -1.50000 H33G 2 0.332775 0.615255 0.764512 11.00000 -1.50000 H33H 2 0.392120 0.603215 0.764484 11.00000 -1.50000 AFIX 0 O242 5 0.371341 0.288550 0.469802 11.00000 0.19496 0.20142 = 0.22026 0.04683 -0.03904 -0.00546 C549 1 0.148846 -0.434835 0.902346 11.00000 0.13858 0.28070 = 0.11310 0.04376 -0.06986 -0.04048 AFIX 23 H54F 2 0.182610 -0.428651 0.881110 11.00000 -1.20000 H54G 2 0.121853 -0.441757 0.890267 11.00000 -1.20000 AFIX 0 HKLF 4 REM c4race_w1_ in P1 #1 REM wR2 = 0.4346, GooF = S = 1.142, Restrained GooF = 1.127 for all data REM R1 = 0.1634 for 25313 Fo > 4sig(Fo) and 0.2287 for all 59710 data REM 7146 parameters refined using 5020 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.813, deepest hole -0.494, 1-sigma level 0.133 Q1 1 -0.0936 0.2603 1.1837 11.00000 0.05 0.74 Q2 1 0.4579 0.1947 0.6186 11.00000 0.05 0.69 Q3 1 0.4958 0.1995 0.8600 11.00000 0.05 0.68 Q4 1 0.1775 -0.0635 0.6851 11.00000 0.05 0.67 Q5 1 0.0053 0.3811 1.1008 11.00000 0.05 0.67 Q6 1 0.0780 0.4344 1.1520 11.00000 0.05 0.67 Q7 1 0.6384 0.2985 0.7229 11.00000 0.05 0.66 Q8 1 0.1957 0.5169 1.1161 11.00000 0.05 0.66 Q9 1 0.1078 -0.4528 0.6871 11.00000 0.05 0.64 Q10 1 -0.2428 -0.0003 1.3217 11.00000 0.05 0.64 Q11 1 -0.3183 0.0266 1.0839 11.00000 0.05 0.63 Q12 1 0.3492 0.0087 0.5669 11.00000 0.05 0.63 Q13 1 0.2289 0.0630 0.7021 11.00000 0.05 0.62 Q14 1 0.3957 0.2379 0.4479 11.00000 0.05 0.62 Q15 1 0.5258 0.1564 0.6047 11.00000 0.05 0.62 Q16 1 0.1416 0.5093 1.2238 11.00000 0.05 0.61 Q17 1 0.1834 0.6282 1.2257 11.00000 0.05 0.61 Q18 1 -0.3988 -0.2113 1.3790 11.00000 0.05 0.60 Q19 1 0.1195 0.5160 1.2368 11.00000 0.05 0.60 Q20 1 0.3155 0.0376 0.5439 11.00000 0.05 0.60 Q21 1 0.8315 0.6807 0.5728 11.00000 0.05 0.59 Q22 1 0.4187 0.6443 1.0801 11.00000 0.05 0.59 Q23 1 0.2237 -0.0538 0.5953 11.00000 0.05 0.58 Q24 1 0.4949 0.3175 0.6102 11.00000 0.05 0.58 Q25 1 0.4034 -0.1521 0.4641 11.00000 0.05 0.58 Q26 1 0.3841 0.4201 0.7231 11.00000 0.05 0.58 Q27 1 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1.02 2.69 -10 9 31 3.60 -0.16 -9 9 31 -0.48 3.37 -8 9 31 5.49 -3.32 -7 9 31 -0.11 3.77 -6 9 31 0.14 0.94 -5 9 31 2.52 2.07 -4 9 31 -0.09 -1.35 -3 9 31 0.15 1.26 -2 9 31 0.78 -3.15 -1 9 31 -0.42 1.06 0 9 31 0.97 -0.07 1 9 31 2.35 -4.03 2 9 31 -2.43 -1.72 3 9 31 1.01 6.55 4 9 31 2.75 0.33 5 9 31 -0.13 1.92 6 9 31 1.32 0.82 7 9 31 2.01 -6.89 8 9 31 -1.60 -3.52 9 9 31 4.44 -3.07 10 9 31 -0.38 -1.13 11 9 31 -1.96 -6.22 12 9 31 1.38 -2.07 13 9 31 2.50 4.47 14 9 31 -1.51 -2.55 15 9 31 6.00 -0.86 16 9 31 3.52 0.91 17 9 31 3.72 0.51 18 9 31 -2.89 -5.42 19 9 31 0.95 -2.38 20 9 31 1.32 0.17 21 9 31 4.65 2.54 22 9 31 3.78 0.82 23 9 31 0.89 1.96 -16 10 31 -0.14 0.74 -15 10 31 1.58 -0.17 -14 10 31 -0.84 0.77 -13 10 31 -1.36 -1.41 -12 10 31 -0.46 -1.30 -11 10 31 0.97 -1.59 -10 10 31 1.09 2.07 -9 10 31 3.49 -0.99 -8 10 31 3.19 -0.40 -7 10 31 1.48 -3.71 -6 10 31 2.90 2.46 -5 10 31 -2.34 -4.51 -4 10 31 1.05 -1.70 -3 10 31 -1.77 -3.14 -2 10 31 0.42 0.51 -1 10 31 3.49 6.58 0 10 31 0.23 -0.91 1 10 31 -2.23 3.36 2 10 31 2.66 0.52 3 10 31 -3.13 -1.18 4 10 31 -3.46 3.98 5 10 31 1.29 3.03 6 10 31 5.20 -1.33 7 10 31 1.06 -1.40 8 10 31 1.37 -3.21 9 10 31 -0.17 1.04 10 10 31 0.01 -5.41 11 10 31 5.57 -0.25 12 10 31 1.95 -2.16 13 10 31 -3.88 -6.20 14 10 31 1.69 0.47 15 10 31 -3.40 -3.72 16 10 31 1.48 -3.36 17 10 31 -0.29 -0.65 18 10 31 -0.59 -1.90 19 10 31 4.75 -2.98 20 10 31 0.24 0.65 21 10 31 1.90 -3.16 22 10 31 2.13 1.54 23 10 31 5.36 -3.51 -16 11 31 0.95 -0.31 -15 11 31 0.09 -0.21 -14 11 31 -0.49 -0.82 -13 11 31 -0.65 0.69 -12 11 31 0.87 -1.21 -11 11 31 -1.37 1.32 -10 11 31 1.27 -1.51 -9 11 31 -2.49 1.41 -8 11 31 2.76 -2.10 -7 11 31 -1.59 1.94 -6 11 31 1.53 -2.14 -5 11 31 0.01 -4.30 -4 11 31 -1.35 1.05 -3 11 31 1.66 -0.07 -2 11 31 0.14 4.77 -1 11 31 0.54 -3.01 0 11 31 2.51 -2.06 1 11 31 -5.31 -1.04 2 11 31 -0.85 -0.53 3 11 31 0.00 -1.01 4 11 31 1.34 -0.20 5 11 31 0.16 1.34 6 11 31 -0.67 0.72 7 11 31 -6.63 3.15 8 11 31 2.77 0.31 9 11 31 8.94 -0.18 10 11 31 0.45 -4.43 11 11 31 -0.06 -5.60 12 11 31 3.58 -0.29 13 11 31 -4.68 2.89 14 11 31 4.62 -2.41 15 11 31 2.04 -5.37 16 11 31 2.63 2.28 17 11 31 2.26 0.27 18 11 31 3.14 -2.61 19 11 31 0.58 0.22 20 11 31 -5.79 1.23 21 11 31 2.75 3.28 22 11 31 2.75 0.24 23 11 31 1.13 3.87 -16 12 31 0.06 1.16 -15 12 31 -0.45 1.08 -14 12 31 0.02 0.29 -13 12 31 0.47 0.60 -12 12 31 -3.10 -1.03 -11 12 31 1.66 0.61 -10 12 31 -3.68 -1.15 -9 12 31 -1.11 2.63 -8 12 31 -0.56 -0.63 -7 12 31 0.34 1.84 -6 12 31 0.47 -1.00 -5 12 31 -3.04 -0.65 -4 12 31 3.69 -0.66 -3 12 31 -4.37 2.19 -2 12 31 3.85 -1.94 -1 12 31 -2.20 3.64 0 12 31 -0.95 0.99 1 12 31 1.27 -0.97 2 12 31 -0.67 -3.61 3 12 31 -0.72 0.76 4 12 31 -1.99 -0.43 5 12 31 1.05 5.67 6 12 31 -1.28 -0.59 7 12 31 -0.41 0.47 8 12 31 6.04 -3.45 9 12 31 -6.11 -0.67 10 12 31 0.74 2.44 11 12 31 7.41 -2.70 12 12 31 -4.10 1.18 13 12 31 -1.30 -0.43 14 12 31 -1.27 -6.07 15 12 31 -1.46 0.65 16 12 31 -0.83 2.43 17 12 31 3.03 -0.92 18 12 31 -1.94 2.36 19 12 31 -2.27 0.35 20 12 31 -0.79 0.67 21 12 31 -0.23 -0.64 22 12 31 0.24 0.69 23 12 31 1.17 -1.35 -15 13 31 0.42 1.32 -14 13 31 -2.66 2.42 -13 13 31 -0.14 0.17 -12 13 31 1.67 0.32 -11 13 31 1.24 0.06 -10 13 31 -1.86 0.56 -9 13 31 0.49 0.71 -8 13 31 -1.61 -1.08 -7 13 31 -4.30 1.60 -6 13 31 -2.42 1.83 -5 13 31 1.67 1.06 -4 13 31 2.41 -3.01 -3 13 31 0.82 0.72 -2 13 31 -3.30 -0.11 -1 13 31 -1.93 1.82 0 13 31 3.73 0.89 1 13 31 -1.09 4.42 2 13 31 -1.88 -2.62 3 13 31 -5.12 -2.28 4 13 31 4.99 -1.73 5 13 31 -1.42 -0.23 6 13 31 -5.29 0.89 7 13 31 -7.46 0.51 8 13 31 1.22 1.35 9 13 31 -3.71 -1.65 10 13 31 3.81 -5.35 11 13 31 -4.59 -0.87 12 13 31 1.03 1.28 13 13 31 -2.57 -0.84 14 13 31 -1.88 -1.54 15 13 31 0.27 3.34 16 13 31 -2.10 2.98 17 13 31 1.36 -0.01 18 13 31 1.00 0.24 19 13 31 3.87 -7.27 20 13 31 -3.82 4.93 21 13 31 3.41 0.80 22 13 31 3.18 -2.55 23 13 31 0.27 -3.04 -15 14 31 -0.20 0.61 -14 14 31 -0.15 0.41 -13 14 31 2.06 0.89 -12 14 31 -0.06 0.09 -11 14 31 3.11 1.19 -10 14 31 1.18 -1.10 -9 14 31 2.33 -0.79 -8 14 31 -3.99 0.76 -7 14 31 -5.48 1.95 -6 14 31 -2.58 3.60 -5 14 31 1.43 1.07 -4 14 31 -0.07 -1.32 -3 14 31 1.03 1.81 -2 14 31 1.62 0.49 -1 14 31 -0.36 1.18 0 14 31 1.77 1.64 1 14 31 -2.28 0.40 2 14 31 -1.16 -2.33 3 14 31 -1.32 0.91 4 14 31 -2.41 1.83 5 14 31 1.28 0.63 6 14 31 2.35 -5.71 7 14 31 -2.87 1.91 8 14 31 -1.50 -3.19 9 14 31 1.92 -1.82 10 14 31 -3.25 -3.19 11 14 31 -1.52 -6.87 12 14 31 -4.92 4.31 13 14 31 -0.83 0.60 14 14 31 -4.06 -4.77 15 14 31 -5.44 4.83 16 14 31 2.14 2.72 17 14 31 -2.56 -5.59 18 14 31 -3.02 4.20 19 14 31 -2.73 5.57 20 14 31 2.95 -1.92 21 14 31 -1.13 -0.35 22 14 31 -0.51 -5.36 23 14 31 -1.67 0.93 -14 15 31 -0.85 1.24 -13 15 31 0.10 -0.85 -12 15 31 1.67 -0.05 -11 15 31 -0.06 -0.19 -10 15 31 0.29 1.78 -9 15 31 1.54 -2.63 -8 15 31 -2.13 -0.69 -7 15 31 -7.01 2.27 -6 15 31 -2.18 3.62 -5 15 31 -0.15 1.64 -4 15 31 2.85 3.52 -3 15 31 2.42 0.67 -2 15 31 -2.01 0.48 -1 15 31 6.23 0.88 0 15 31 -0.03 0.15 1 15 31 -1.12 1.56 2 15 31 -2.96 7.08 3 15 31 0.39 -1.89 4 15 31 0.55 1.12 5 15 31 1.20 0.86 6 15 31 -3.38 -3.66 7 15 31 -0.54 0.04 8 15 31 2.39 1.21 9 15 31 -1.37 -1.04 10 15 31 3.03 -1.28 11 15 31 -3.40 0.94 12 15 31 -2.44 -0.70 13 15 31 -1.70 3.84 14 15 31 -5.46 -2.21 15 15 31 -4.37 1.94 16 15 31 -3.89 0.49 17 15 31 -1.22 0.88 18 15 31 -0.34 -3.67 19 15 31 1.86 -6.13 20 15 31 -2.54 2.01 21 15 31 -6.05 2.15 22 15 31 2.98 3.29 23 15 31 -2.18 -5.06 -14 16 31 -0.69 -1.45 -13 16 31 0.58 -0.03 -12 16 31 -1.32 -0.82 -11 16 31 0.97 1.66 -10 16 31 3.07 -3.00 -9 16 31 -1.07 0.93 -8 16 31 -2.87 4.76 -7 16 31 -1.31 2.12 -6 16 31 1.21 2.75 -5 16 31 -1.11 1.58 -4 16 31 1.38 0.37 -3 16 31 3.05 -3.05 -2 16 31 1.08 1.30 -1 16 31 -0.53 -2.42 0 16 31 4.09 0.98 1 16 31 -2.95 -1.46 2 16 31 0.80 2.23 3 16 31 -0.37 -1.59 4 16 31 -1.00 2.52 5 16 31 0.91 -4.71 6 16 31 3.31 -0.86 7 16 31 -2.45 0.41 8 16 31 0.53 2.50 9 16 31 4.93 -2.77 10 16 31 -1.73 -2.35 11 16 31 -4.23 -4.47 12 16 31 -1.95 6.89 13 16 31 -4.55 -1.25 14 16 31 -5.73 -3.06 15 16 31 -2.81 0.62 16 16 31 -6.42 2.71 17 16 31 -0.17 -0.17 18 16 31 -1.03 1.36 19 16 31 -1.87 1.60 20 16 31 -4.28 2.18 21 16 31 2.39 3.54 22 16 31 1.73 -1.89 23 16 31 4.27 0.61 -13 17 31 -0.39 -0.34 -12 17 31 -0.62 -0.36 -11 17 31 0.30 -0.29 -10 17 31 -0.31 1.03 -9 17 31 0.79 1.10 -8 17 31 2.85 0.23 -7 17 31 0.62 0.67 -6 17 31 -0.67 -0.22 -5 17 31 -2.97 -0.55 -4 17 31 0.96 -2.03 -3 17 31 -0.59 3.13 -2 17 31 2.00 0.53 -1 17 31 1.38 1.15 0 17 31 0.05 2.12 1 17 31 1.54 -1.58 2 17 31 0.77 0.16 3 17 31 1.73 0.77 4 17 31 2.27 -0.47 5 17 31 -2.65 2.00 6 17 31 -1.03 1.64 7 17 31 -0.43 1.15 8 17 31 3.45 -1.60 9 17 31 -2.65 0.33 10 17 31 0.68 -2.18 11 17 31 2.81 1.41 12 17 31 -1.66 0.72 13 17 31 3.02 -3.31 14 17 31 -6.90 -1.75 15 17 31 -6.30 2.54 16 17 31 1.44 -0.22 17 17 31 -3.84 -4.00 18 17 31 -1.03 2.00 19 17 31 -2.24 0.87 20 17 31 1.58 -0.55 21 17 31 1.43 7.18 22 17 31 5.51 0.05 23 17 31 -0.65 -1.75 -13 18 31 1.14 0.92 -12 18 31 -0.45 -0.63 -11 18 31 -2.16 -0.42 -10 18 31 -0.58 1.30 -9 18 31 0.38 -0.16 -8 18 31 3.46 0.37 -7 18 31 2.13 -1.35 -6 18 31 2.17 -3.25 -5 18 31 -3.29 3.06 -4 18 31 0.98 -2.66 -3 18 31 1.38 -2.06 -2 18 31 0.16 1.96 -1 18 31 -0.32 -2.57 0 18 31 -0.65 -0.95 1 18 31 1.64 4.51 2 18 31 2.55 0.22 3 18 31 -1.56 -3.29 4 18 31 -1.75 3.62 5 18 31 1.48 2.27 6 18 31 -1.25 -1.59 7 18 31 2.91 1.21 8 18 31 -0.94 -0.04 9 18 31 0.07 -5.34 10 18 31 2.54 7.62 11 18 31 -1.78 -2.79 12 18 31 0.76 -2.84 13 18 31 -3.80 -2.05 14 18 31 -4.54 5.13 15 18 31 1.00 1.51 16 18 31 0.23 0.39 17 18 31 -0.68 1.22 18 18 31 -2.31 -6.04 19 18 31 -1.20 -2.79 20 18 31 1.32 4.35 21 18 31 1.82 -1.17 22 18 31 -1.93 -2.04 23 18 31 0.39 0.19 -12 19 31 -1.98 -1.83 -11 19 31 0.26 1.45 -10 19 31 1.07 -1.03 -9 19 31 0.50 -0.74 -8 19 31 0.59 -1.64 -7 19 31 0.20 0.48 -6 19 31 0.20 4.77 -5 19 31 0.92 -0.02 -4 19 31 0.06 -1.62 -3 19 31 2.47 0.43 -2 19 31 -2.66 -1.32 -1 19 31 -0.57 0.92 0 19 31 -1.17 4.78 1 19 31 -0.95 1.06 2 19 31 -1.26 1.63 3 19 31 3.10 -1.88 4 19 31 -1.70 -0.98 5 19 31 2.18 4.88 6 19 31 4.03 -2.62 7 19 31 1.55 1.16 8 19 31 1.14 0.25 9 19 31 0.71 3.89 10 19 31 -1.77 -2.40 11 19 31 3.45 -2.03 12 19 31 -1.50 -4.17 13 19 31 1.01 -1.10 14 19 31 -1.33 1.32 15 19 31 -0.78 -2.57 16 19 31 4.01 5.48 17 19 31 3.04 -4.11 18 19 31 -3.20 -1.78 19 19 31 -0.43 2.70 20 19 31 -0.35 -1.62 21 19 31 -0.16 -1.06 22 19 31 -0.26 1.23 23 19 31 -2.93 -1.31 -11 20 31 -0.40 0.40 -10 20 31 0.66 0.30 -9 20 31 -2.79 -0.86 -8 20 31 1.46 0.03 -7 20 31 1.48 0.64 -6 20 31 1.14 0.76 -5 20 31 -0.31 -0.04 -4 20 31 1.46 -1.77 -3 20 31 -2.31 -1.81 -2 20 31 0.76 -0.08 -1 20 31 -0.58 -4.44 0 20 31 -1.55 0.62 1 20 31 2.35 3.45 2 20 31 1.43 -0.47 3 20 31 -0.15 2.92 4 20 31 1.15 -1.51 5 20 31 3.19 -1.22 6 20 31 0.54 4.28 7 20 31 2.91 -0.07 8 20 31 0.59 0.52 9 20 31 -0.17 -2.42 10 20 31 -0.93 -0.33 11 20 31 -0.49 0.47 12 20 31 3.75 -2.60 13 20 31 -0.24 3.24 14 20 31 5.29 0.03 15 20 31 0.21 2.45 16 20 31 3.21 0.43 17 20 31 -4.40 2.68 18 20 31 -2.15 1.02 19 20 31 -5.56 3.70 20 20 31 3.57 -1.50 21 20 31 -0.77 2.27 22 20 31 3.99 1.70 23 20 31 1.22 0.29 -11 21 31 0.73 0.82 -10 21 31 -0.23 0.34 -9 21 31 0.33 -0.56 -8 21 31 1.17 2.16 -7 21 31 -0.58 0.37 -6 21 31 0.11 -1.41 -5 21 31 -1.06 -0.93 -4 21 31 0.15 -0.44 -3 21 31 -1.96 -1.98 -2 21 31 -0.34 -0.21 -1 21 31 -0.33 -0.74 0 21 31 -0.83 2.38 1 21 31 2.02 1.43 2 21 31 0.86 2.17 3 21 31 -0.37 3.01 4 21 31 0.89 1.43 5 21 31 2.10 3.76 6 21 31 1.91 -0.11 7 21 31 3.28 -0.39 8 21 31 0.65 -1.92 9 21 31 1.06 3.44 10 21 31 1.78 -1.44 11 21 31 0.27 -4.56 12 21 31 0.75 3.02 13 21 31 2.77 -1.19 14 21 31 -1.35 1.39 15 21 31 -1.38 -0.04 16 21 31 -0.15 3.92 17 21 31 0.71 -0.55 18 21 31 -1.21 -3.32 19 21 31 -2.16 -0.39 20 21 31 -0.62 -0.21 21 21 31 3.66 1.95 22 21 31 2.88 -4.45 23 21 31 -1.68 3.34 -10 22 31 0.47 -1.40 -9 22 31 -0.02 0.91 -8 22 31 2.24 -1.52 -7 22 31 -2.42 -1.97 -6 22 31 -0.21 -1.92 -5 22 31 -1.55 -0.33 -4 22 31 0.08 2.31 -3 22 31 1.51 -2.48 -2 22 31 0.67 -0.60 -1 22 31 0.65 -0.95 0 22 31 -0.72 -1.66 1 22 31 -0.82 -0.69 2 22 31 -1.46 3.52 3 22 31 -0.88 3.43 4 22 31 0.09 2.05 5 22 31 -0.32 2.89 6 22 31 0.38 0.39 7 22 31 1.03 -0.33 8 22 31 -0.03 3.62 9 22 31 2.42 0.47 10 22 31 1.30 -1.26 11 22 31 3.04 2.58 12 22 31 -1.29 -0.94 13 22 31 1.66 -0.46 14 22 31 -0.61 -1.78 15 22 31 -2.99 -1.48 16 22 31 3.74 -6.02 17 22 31 1.23 3.26 18 22 31 2.34 1.99 19 22 31 1.76 1.56 20 22 31 1.17 -2.25 21 22 31 1.94 -2.56 22 22 31 -1.84 0.64 23 22 31 2.64 -1.19 -9 23 31 2.73 0.07 -8 23 31 1.69 -2.41 -7 23 31 -1.91 -0.25 -6 23 31 -2.01 -0.90 -5 23 31 0.48 1.92 -4 23 31 0.18 -0.23 -3 23 31 0.07 1.62 -2 23 31 1.43 0.74 -1 23 31 1.06 -1.41 0 23 31 -1.52 1.44 1 23 31 2.37 1.03 2 23 31 -0.07 -0.77 3 23 31 0.49 3.76 4 23 31 -2.42 1.58 5 23 31 0.58 1.48 6 23 31 0.94 -0.64 7 23 31 -0.97 0.90 8 23 31 3.38 -0.99 9 23 31 -0.62 1.74 10 23 31 -0.53 1.69 11 23 31 0.41 -0.71 12 23 31 -0.36 -0.74 13 23 31 2.91 -0.30 14 23 31 1.58 1.64 15 23 31 2.13 -3.47 16 23 31 -2.10 0.59 17 23 31 1.91 -2.41 18 23 31 0.01 -1.17 19 23 31 -2.50 -0.65 20 23 31 -1.28 3.52 21 23 31 0.50 0.20 22 23 31 -1.80 0.27 23 23 31 -1.90 1.94 -8 24 31 0.90 0.51 -7 24 31 -1.18 0.64 -6 24 31 0.31 1.77 -5 24 31 1.58 -1.44 -4 24 31 -1.94 0.62 -3 24 31 -0.28 -2.19 -2 24 31 2.25 0.17 -1 24 31 -1.23 1.24 0 24 31 0.21 3.79 1 24 31 0.87 -1.31 2 24 31 0.27 -1.34 3 24 31 0.03 -0.04 4 24 31 -3.13 0.15 5 24 31 0.61 0.66 6 24 31 -0.65 0.13 7 24 31 0.48 -0.07 8 24 31 -1.98 -0.10 9 24 31 1.14 3.20 10 24 31 3.63 -1.92 11 24 31 -0.78 1.26 12 24 31 2.25 0.56 13 24 31 0.95 0.83 14 24 31 1.98 3.11 15 24 31 -0.77 -3.72 16 24 31 -0.32 1.54 17 24 31 2.99 -0.97 18 24 31 1.19 0.14 19 24 31 -2.42 0.92 20 24 31 1.42 1.66 21 24 31 -3.98 0.54 22 24 31 -1.76 2.42 23 24 31 0.05 -0.16 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130220) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.166 -0.007 -0.048 11511 3279 ' ' 2 0.727 0.187 0.272 8 6 ' ' 3 0.645 0.279 0.538 12 5 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.108 11 0 0 12.279 -11 1 0 12.341 -1 1 0 1.494 0 1 0 0.980 1 1 0 1.464 11 1 0 12.299 -11 2 0 12.481 -1 2 0 2.272 0 2 0 1.960 1 2 0 2.231 -6 3 0 7.344 -1 3 0 3.164 0 3 0 2.941 1 3 0 3.121 -6 4 0 7.811 -1 4 0 4.099 0 4 0 3.922 1 4 0 4.054 -6 5 0 8.369 -1 5 0 5.052 0 5 0 4.905 1 5 0 5.006 -6 6 0 9.002 -1 6 0 6.016 0 6 0 5.889 1 6 0 5.970 -1 7 0 6.988 0 7 0 6.875 1 7 0 6.941 -2 8 0 8.218 -1 8 0 7.965 0 8 0 7.863 1 8 0 7.918 -2 9 0 9.176 -1 9 0 8.947 0 9 0 8.853 1 9 0 8.900 -2 10 0 10.143 -1 10 0 9.933 0 10 0 9.846 1 10 0 9.886 -2 11 0 11.118 -1 11 0 10.924 0 11 0 10.842 1 11 0 10.877 -3 12 0 12.381 -2 12 0 12.100 -1 12 0 11.918 0 12 0 11.842 1 12 0 11.871 -3 13 0 13.352 -2 13 0 13.088 -1 13 0 12.918 0 13 0 12.845 1 13 0 12.870 2 13 0 12.994 -2 14 0 14.082 -1 14 0 13.922 0 14 0 13.852 1 14 0 13.874 2 14 0 13.987 -1 -14 1 13.995 0 -14 1 13.951 1 -14 1 13.999 -1 -13 1 12.994 0 -13 1 12.946 1 -13 1 12.996 2 -13 1 13.142 3 -13 1 13.383 -1 -12 1 11.998 0 -12 1 11.945 1 -12 1 11.996 2 -12 1 12.152 3 -12 1 12.409 -1 -11 1 11.008 0 -11 1 10.947 1 -11 1 11.001 2 -11 1 11.168 0 -10 1 9.954 1 -10 1 10.011 2 -10 1 10.191 -5 -9 1 10.606 0 -9 1 8.965 1 -9 1 9.025 2 -9 1 9.221 -5 -8 1 9.793 0 -8 1 7.979 1 -8 1 8.043 3 -8 1 8.616 -5 -7 1 9.018 0 -7 1 6.996 1 -7 1 7.066 -5 -6 1 8.291 0 -6 1 6.018 1 -6 1 6.095 0 -5 1 5.045 1 -5 1 5.132 0 -4 1 4.078 1 -4 1 4.179 0 -3 1 3.122 1 -3 1 3.247 0 -2 1 2.190 1 -2 1 2.355 6 -2 1 6.805 -1 -1 1 1.878 0 -1 1 1.331 1 -1 1 1.573 6 -1 1 6.556 0 0 1 0.818 1 0 1 1.151 6 0 1 6.449 0 1 1 1.220 1 1 1 1.448 6 1 1 6.492 -1 2 1 2.474 0 2 1 2.056 1 2 1 2.189 -1 3 1 3.291 0 3 1 2.982 1 3 1 3.068 11 3 1 12.325 -1 4 1 4.180 0 4 1 3.935 1 4 1 3.995 11 4 1 12.577 -11 5 1 13.589 -1 5 1 5.104 0 5 1 4.901 1 5 1 4.944 -11 6 1 14.001 -6 6 1 9.184 -1 6 1 6.048 0 6 1 5.873 1 6 1 5.906 2 6 1 6.143 -6 7 1 9.858 -3 7 1 7.798 -1 7 1 7.005 0 7 1 6.851 1 7 1 6.876 -6 8 1 10.585 -1 8 1 7.971 0 8 1 7.833 1 8 1 7.852 -6 9 1 11.353 -2 9 1 9.206 -1 9 1 8.945 0 9 1 8.818 1 9 1 8.832 -6 10 1 12.157 -2 10 1 10.163 -1 10 1 9.924 0 10 1 9.807 1 10 1 9.818 -2 11 1 11.130 -1 11 1 10.908 0 11 1 10.800 1 11 1 10.807 -3 12 1 12.409 -2 12 1 12.104 -1 12 1 11.898 0 12 1 11.796 1 12 1 11.801 2 12 1 11.912 -3 13 1 13.372 -2 13 1 13.086 -1 13 1 12.893 0 13 1 12.797 1 13 1 12.800 2 13 1 12.901 -2 14 1 14.075 -1 14 1 13.893 0 14 1 13.802 1 14 1 13.803 2 14 1 13.895 0 -14 2 14.100 0 -13 2 13.099 1 -13 2 13.126 2 -13 2 13.249 3 -13 2 13.466 0 -12 2 12.104 1 -12 2 12.131 2 -12 2 12.261 3 -12 2 12.492 0 -11 2 11.114 1 -11 2 11.141 2 -11 2 11.280 -1 -10 2 10.225 1 -10 2 10.156 1 -9 2 9.177 -10 -6 2 13.168 -2 -6 2 6.768 -10 -5 2 12.753 0 -5 2 5.309 -5 -4 2 7.414 -5 -3 2 6.937 -5 -2 2 6.574 -5 -1 2 6.345 6 0 2 6.337 6 1 2 6.369 6 2 2 6.551 0 3 2 3.237 6 3 2 6.870 0 4 2 4.114 0 5 2 5.032 11 5 2 12.700 0 6 2 5.972 8 6 2 10.190 11 6 2 13.092 -1 7 2 7.119 0 7 2 6.925 1 7 2 6.908 -1 8 2 8.062 0 8 2 7.889 1 8 2 7.871 5 8 2 9.259 -1 9 2 9.018 0 9 2 8.860 1 9 2 8.841 -1 10 2 9.983 0 10 2 9.838 1 10 2 9.818 -6 11 2 13.144 -2 11 2 11.202 -1 11 2 10.956 0 11 2 10.821 1 11 2 10.801 8 11 2 13.584 -2 12 2 12.166 -1 12 2 11.936 0 12 2 11.810 1 12 2 11.789 2 12 2 11.876 -3 13 2 13.445 -2 13 2 13.138 -1 13 2 12.923 0 13 2 12.803 1 13 2 12.783 2 13 2 12.861 -2 14 2 14.118 -1 14 2 13.915 0 14 2 13.803 1 14 2 13.782 2 14 2 13.853 1 -13 3 13.307 2 -13 3 13.407 -4 -12 3 13.299 -4 -10 3 11.522 -4 -9 3 10.667 -4 -8 3 9.842 -4 -7 3 9.053 -6 -4 3 8.779 -10 -2 3 12.329 -10 -1 3 12.209 -8 -1 3 10.016 -10 0 3 12.170 6 1 3 6.352 6 2 3 6.522 -3 3 3 5.484 6 3 3 6.832 -5 4 3 7.759 -2 4 3 5.335 6 4 3 7.264 -5 5 3 8.292 -5 6 3 8.904 11 7 3 13.396 11 8 3 13.908 0 9 3 8.978 -1 10 3 10.110 0 10 3 9.937 1 10 3 9.888 8 10 3 12.711 -1 11 3 11.066 0 11 3 10.905 1 11 3 10.858 -2 12 3 12.283 -1 12 3 12.031 0 12 3 11.881 1 12 3 11.836 2 12 3 11.898 -2 13 3 13.241 -1 13 3 13.005 0 13 3 12.864 1 13 3 12.820 2 13 3 12.876 -1 14 3 13.987 0 14 3 13.854 1 14 3 13.811 2 14 3 13.861 -9 -8 4 14.047 -9 -7 4 13.498 6 -4 4 7.764 3 -3 4 5.072 6 -3 4 7.254 -4 -2 4 6.656 6 -2 4 6.850 -4 -1 4 6.404 6 -1 4 6.570 6 0 4 6.430 1 1 4 3.164 6 1 4 6.440 6 2 4 6.597 -10 5 4 13.532 -10 6 4 13.927 2 6 4 6.467 11 8 4 13.806 -5 10 4 12.149 -1 12 4 12.182 0 12 4 12.009 1 12 4 11.940 3 12 4 12.118 -1 13 4 13.140 0 13 4 12.977 1 13 4 12.911 2 13 4 12.944 -1 14 4 14.108 0 14 4 13.954 1 14 4 13.891 2 14 4 13.919 6 -9 5 11.496 6 -8 5 10.697 6 -7 5 9.934 6 -6 5 9.218 -3 -5 5 7.978 0 -5 5 6.671 -9 -4 5 12.690 -3 -4 5 7.370 -9 -3 5 12.401 -9 -2 5 12.187 -4 6 5 8.935 -4 7 5 9.591 -4 8 5 10.303 5 8 5 9.372 0 13 5 13.143 0 14 5 14.104 1 14 5 14.020 2 14 5 14.027 -8 -8 6 14.123 -8 -7 6 13.563 -2 -5 6 8.007 -2 -4 6 7.388 -9 3 6 12.822 -9 4 6 13.073 -3 4 6 7.634 -9 5 6 13.394 -3 5 6 8.142 -9 6 6 13.780 -3 6 6 8.734 5 8 6 9.554 -4 12 6 13.832 0 -12 7 13.657 0 -11 7 12.752 0 -10 7 11.865 0 -9 7 11.001 0 -8 7 10.164 0 -7 7 9.360 11 -6 7 13.574 7 -5 7 9.821 -1 -4 7 7.586 -8 -3 7 12.504 -1 -3 7 7.056 -8 -2 7 12.278 -1 -2 7 6.632 -8 -1 7 12.130 -2 4 7 7.603 -2 5 7 8.101 -2 6 7 8.685 2 6 7 7.622 11 8 7 13.799 5 12 7 13.037 5 13 7 13.914 -7 -6 8 13.329 -7 -5 8 12.879 2 -5 8 8.322 1 -4 8 7.744 2 -4 8 7.698 0 -3 8 7.431 1 -3 8 7.210 2 -3 8 7.157 3 -3 8 7.276 1 -2 8 6.778 2 -2 8 6.718 3 -2 8 6.841 1 -1 8 6.468 3 -1 8 6.527 3 0 8 6.352 0 1 8 6.547 3 1 8 6.327 0 2 8 6.680 0 3 8 6.951 0 4 8 7.346 6 4 8 8.355 -8 6 8 13.841 11 6 8 12.986 0 7 8 9.089 4 7 8 9.093 11 7 8 13.412 -1 8 8 10.120 4 8 8 9.798 11 8 8 13.897 -1 9 8 10.862 4 9 8 10.551 4 10 8 11.343 4 11 8 12.167 -2 12 8 13.641 4 12 8 13.019 -6 -7 9 13.671 -2 -6 9 10.603 -7 1 9 12.359 11 1 9 12.146 -7 2 9 12.438 3 2 9 7.150 11 2 9 12.192 -7 3 9 12.597 11 3 9 12.319 11 4 9 12.524 1 5 9 8.256 11 5 9 12.804 2 6 9 8.705 2 8 9 10.017 3 8 9 10.049 2 10 9 11.529 1 11 9 12.422 2 11 9 12.340 0 12 9 13.431 3 12 9 13.196 -6 -2 10 12.408 -6 -1 10 12.240 -6 0 10 12.151 -1 4 10 9.191 -5 -2 11 12.328 -5 -1 11 12.151 -4 -2 12 12.359 -4 -1 12 12.174 10 -1 12 12.496 10 0 12 12.366 10 1 12 12.316 10 2 12 12.346 -2 -7 13 14.006 0 -7 13 13.278 -2 -6 13 13.468 9 -6 13 14.063 9 -5 13 13.581 9 -4 13 13.158 9 -3 13 12.800 9 -2 13 12.511 -3 -1 13 12.308 -3 0 13 12.196 9 5 13 12.689 9 6 13 13.023 9 7 13 13.424 9 8 13 13.886 0 -7 14 14.004 -1 -4 14 12.901 8 -4 14 13.176 -1 -3 14 12.549 8 -3 14 12.814 8 -2 14 12.523 8 -1 14 12.305 -2 2 14 12.434 -2 3 14 12.554 -2 4 14 12.751 -2 5 14 13.021 8 8 14 13.859 3 -6 15 13.702 4 -6 15 13.713 5 -6 15 13.817 2 -5 15 13.293 2 -4 15 12.863 6 -4 15 13.091 1 -3 15 12.694 6 -3 15 12.725 1 -2 15 12.406 1 -1 15 12.194 0 1 15 12.322 7 1 15 12.313 0 2 15 12.353 7 2 15 12.331 0 3 15 12.464 7 3 15 12.429 0 4 15 12.652 7 4 15 12.605 7 5 15 12.856 7 6 15 13.178 7 7 15 13.567 7 8 15 14.018 3 0 16 12.552 3 5 16 13.034 4 5 16 13.003 3 6 16 13.354 4 6 16 13.322 3 7 16 13.740 4 7 16 13.707 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL c4race_w1_ in P1 #1 CELL 26.6387 28.6958 36.1958 84.23 71.43 87.03 SPGR P1 # Solvent Accessible Volume = 11533 # Electrons Found in S.A.V. = 3218 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.178 0.335 0.785 ! 6.22 eA-3 Q102 0.091 0.391 0.969 ! 5.46 eA-3 C103 0.271 0.569 0.952 ! 5.23 eA-3 C104 1.003 0.800 0.952 ! 5.22 eA-3 C105 0.161 0.404 0.833 ! 5.18 eA-3 C106 0.246 0.103 0.907 ! 5.11 eA-3 C107 0.946 0.781 0.498 ! 5.04 eA-3 C108 0.857 0.513 0.415 ! 4.83 eA-3 C109 0.318 0.500 0.841 ! 4.82 eA-3 C110 0.266 0.476 0.952 ! 4.77 eA-3 C111 0.103 0.878 0.853 ! 4.69 eA-3 C112 0.291 0.598 0.865 ! 4.67 eA-3 Q113 0.175 0.819 0.820 ! 4.65 eA-3 C114 0.103 0.272 0.371 ! 4.63 eA-3 C115 0.189 0.116 0.025 ! 4.57 eA-3 Q116 0.363 0.578 0.969 ! 4.55 eA-3 Q117 0.087 0.330 0.773 ! 4.54 eA-3 C118 0.171 0.857 0.084 ! 4.52 eA-3 C119 0.361 0.471 0.603 ! 4.52 eA-3 C120 0.250 0.968 0.294 ! 4.48 eA-3 C121 0.181 0.559 0.798 ! 4.47 eA-3 Q122 0.289 0.052 0.843 ! 4.47 eA-3 Q123 0.106 0.978 0.856 ! 4.44 eA-3 C124 0.369 0.015 0.850 ! 4.38 eA-3 C125 0.250 0.376 0.877 ! 4.35 eA-3 C126 0.099 0.474 0.834 ! 4.30 eA-3 C127 0.192 0.629 0.990 ! 4.28 eA-3 C128 0.078 0.855 0.938 ! 4.27 eA-3 C129 0.977 0.902 0.196 ! 4.27 eA-3 C130 0.455 0.915 0.620 ! 4.25 eA-3 C131 0.375 0.718 0.441 ! 4.12 eA-3 C132 0.515 0.618 0.752 ! 4.00 eA-3 C133 0.040 0.078 0.283 ! 3.97 eA-3 C134 0.899 0.366 0.360 ! 3.93 eA-3 C135 0.197 0.587 0.729 ! 3.92 eA-3 C136 0.893 0.430 0.023 ! 3.90 eA-3 C137 0.985 0.982 0.283 ! 3.84 eA-3 C138 0.421 0.627 0.895 ! 3.76 eA-3 C139 0.190 0.893 0.008 ! 3.74 eA-3 Q140 0.427 0.287 0.240 ! 3.72 eA-3 Q141 0.111 0.070 0.937 ! 3.70 eA-3 Q142 0.016 0.497 0.905 ! 3.66 eA-3 Q143 0.117 0.332 0.909 ! 3.62 eA-3 Q144 0.720 0.186 0.282 ! 3.59 eA-3 C145 0.021 0.344 0.889 ! 3.58 eA-3 C146 0.422 0.672 0.315 ! 3.53 eA-3 C147 0.438 0.913 0.059 ! 3.53 eA-3 C148 0.206 0.391 0.340 ! 3.51 eA-3 C149 1.000 0.873 0.840 ! 3.51 eA-3 C150 0.902 0.005 0.013 ! 3.50 eA-3 Q151 0.260 0.183 0.444 ! 3.48 eA-3 C152 0.295 0.115 0.031 ! 3.43 eA-3 Q153 0.524 0.019 0.423 ! 3.39 eA-3 Q154 0.937 0.163 0.570 ! 3.39 eA-3 C155 0.477 0.895 0.697 ! 3.38 eA-3 Q156 0.643 0.260 0.534 ! 3.34 eA-3 Q157 0.322 0.243 0.079 ! 3.34 eA-3 Q158 0.291 0.105 0.108 ! 3.30 eA-3 C159 0.882 0.958 0.332 ! 3.29 eA-3 C160 0.125 0.864 0.477 ! 3.26 eA-3 C161 0.132 0.978-0.003 ! 3.26 eA-3 Q162 0.921 0.452 0.882 ! 3.23 eA-3 C163 0.970 0.335 0.398 ! 3.23 eA-3 C164 0.932 0.821 0.913 ! 3.22 eA-3 C165 0.868 0.539 0.136 ! 3.19 eA-3 C166 0.799 0.854 0.282 ! 3.19 eA-3 C167 0.911 0.520 0.194 ! 3.18 eA-3 C168 0.579 0.684 0.937 ! 3.18 eA-3 C169 0.250 0.478 0.812 ! 3.16 eA-3 C170 0.893 0.156 0.901 ! 3.14 eA-3 C171 0.063 0.217 0.724 ! 3.13 eA-3 C172 0.203 0.907 0.337 ! 3.12 eA-3 Q173 0.842 0.381 0.818 ! 3.12 eA-3 C174 0.930 0.765 0.025 ! 3.11 eA-3 C175 0.524 0.376 0.437 ! 3.10 eA-3 C176 0.365 0.665 0.850 ! 3.09 eA-3 C177 0.924 0.548 0.753 ! 3.08 eA-3 Q178 0.164 0.954 0.427 ! 3.07 eA-3 C179 0.867 0.835 0.055 ! 3.07 eA-3 C180 0.848 0.429 0.271 ! 3.05 eA-3 C181 0.187 0.047 0.471 ! 3.04 eA-3 C182 0.688 0.360 0.826 ! 3.00 eA-3 Q183 0.842 0.078 0.368 ! 2.99 eA-3 C184 0.330 0.112 0.921 ! 2.96 eA-3 Q185 0.542 0.682 0.378 ! 2.95 eA-3 C186 0.326 0.101 0.414 ! 2.95 eA-3 C187 0.875 0.546 0.295 ! 2.93 eA-3 Q188 0.813 0.758 0.447 ! 2.92 eA-3 C189 0.846 0.480 0.082 ! 2.87 eA-3 C190 0.089 0.829 0.430 ! 2.86 eA-3 C191 0.429 0.072 0.891 ! 2.83 eA-3 Q192 0.958 0.729 0.084 ! 2.83 eA-3 C193 0.650 0.913 0.375 ! 2.81 eA-3 Q194 0.939 0.088 0.335 ! 2.80 eA-3 Q195 0.251 0.384 0.501 ! 2.80 eA-3 C196 0.448 0.691 0.780 ! 2.78 eA-3 Q197 0.466 0.082 0.461 ! 2.76 eA-3 C198 0.673 0.759 0.940 ! 2.75 eA-3 C199 0.858 0.657 0.225 ! 2.75 eA-3 ) ; _shelx_fab_checksum 70773 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S295 S 0.2610(6) 0.2470(6) 0.8665(5) 0.125(5) Uani 1 1 d . . . . . Ca00 Ca 0.0714(4) 0.1925(4) 0.8521(4) 0.162(5) Uani 1 1 d D . . . . S895 S 0.1074(7) 0.2028(8) 0.9431(5) 0.127(5) Uani 1 1 d . . . . . S96A S 0.0118(8) 0.7739(7) 1.1664(7) 0.163(7) Uani 1 1 d D . . . . S224 S 0.1211(6) 0.0846(6) 0.7998(5) 0.120(5) Uani 1 1 d . . . . . S496 S 0.3540(7) -0.3273(6) 0.6477(7) 0.122(5) Uani 1 1 d D U . . . S824 S 0.2465(7) 0.3652(7) 1.0082(5) 0.136(5) Uani 1 1 d . . . . . S424 S 0.1068(6) -0.4570(6) 0.6795(7) 0.135(6) Uani 1 1 d D U . . . S278 S 0.5980(7) 0.1392(8) 0.5455(7) 0.157(7) Uani 1 1 d D . . . . S25A S 0.2578(6) 0.9059(6) 1.1297(7) 0.144(6) Uani 1 1 d . . . . . S523 S 0.3938(9) -0.1621(11) 0.4663(7) 0.189(9) Uani 1 1 d . . . . . S758 S -0.3764(8) 0.2713(7) 1.2378(7) 0.202(9) Uani 1 1 d D U . . . S60B S 0.5021(9) 0.7972(10) 0.9774(7) 0.201(9) Uani 1 1 d D U . . . S24B S -0.0320(7) 0.6069(7) 1.3456(6) 0.140(6) Uani 1 1 d D U . . . S624 S -0.2508(9) 0.0140(9) 1.3244(7) 0.180(8) Uani 1 1 d D . . . . S361 S 0.0786(7) 0.1347(6) 0.5664(6) 0.157(6) Uani 1 1 d . . . . . S563 S -0.1384(6) -0.3597(6) 0.8346(6) 0.162(7) Uani 1 1 d . . . . . S841 S -0.0100(9) 0.2108(10) 1.3536(8) 0.183(9) Uani 1 1 d D . . . . S42 S 0.8522(11) 0.3004(10) 0.7309(8) 0.208(9) Uani 1 1 d D . . . . S962 S 0.2894(7) 0.3091(7) 1.2405(8) 0.210(10) Uani 1 1 d . U . . . O298 O 0.2304(10) 0.2006(10) 0.8759(10) 0.113(10) Uani 1 1 d . . . . . C245 C 0.4054(14) 0.1071(13) 0.5625(12) 0.095(14) Uani 1 1 d D U . . . O2B O 0.1402(12) 0.6571(12) 1.0689(12) 0.112(11) Uani 1 1 d . U . . . C894 C 0.0616(8) 0.2042(8) 0.9924(6) 0.143(19) Uani 1 1 d . U . . . C893 C 0.0714(8) 0.1675(7) 1.0175(8) 0.082(10) Uani 1 1 d G U . . . H893 H 0.096767 0.143667 1.007412 0.099 Uiso 1 1 calc R . . . . C892 C 0.0440(9) 0.1657(7) 1.0573(8) 0.106(13) Uani 1 1 d G U . . . N891 N 0.0069(8) 0.2005(7) 1.0720(6) 0.103(10) Uani 1 1 d G U . . . C890 C -0.0029(6) 0.2372(6) 1.0469(6) 0.097(11) Uani 1 1 d G U . . . C889 C 0.0245(7) 0.2390(6) 1.0071(5) 0.099(12) Uani 1 1 d G U . . . C888 C 0.0147(10) 0.2757(8) 0.9820(7) 0.121(14) Uani 1 1 d G U . . . H888 H 0.033441 0.276976 0.954730 0.145 Uiso 1 1 calc R . . . . C887 C -0.0224(10) 0.3106(7) 0.9967(9) 0.111(14) Uani 1 1 d G U . . . H887 H -0.029069 0.335668 0.979499 0.133 Uiso 1 1 calc R . . . . C886 C -0.0498(9) 0.3088(7) 1.0365(10) 0.125(16) Uani 1 1 d G U . . . H886 H -0.075148 0.332602 1.046549 0.150 Uiso 1 1 calc R . . . . C885 C -0.0400(7) 0.2721(7) 1.0616(7) 0.084(11) Uani 1 1 d G U . . . O266 O 0.3192(11) 0.2995(12) 0.5860(11) 0.103(11) Uani 1 1 d . . . . . O227 O 0.0928(13) 0.0360(14) 0.8086(12) 0.157(14) Uani 1 1 d . . . . . O296 O 0.2908(12) 0.2509(12) 0.8921(7) 0.120(11) Uani 1 1 d D . . . . O812 O 0.0163(14) 0.4871(14) 1.1776(12) 0.139(14) Uani 1 1 d . . . . . N512 N 0.2194(13) -0.0622(13) 0.6062(13) 0.110(12) Uani 1 1 d . U . . . H512 H 0.223462 -0.082953 0.624777 0.132 Uiso 1 1 calc R . . . . O931 O -0.0399(12) 0.0294(12) 1.1044(12) 0.135(13) Uani 1 1 d D U . . . N864 N 0.0785(9) 0.2218(9) 1.1330(9) 0.100(10) Uani 1 1 d . U . . . C863 C 0.0819(9) 0.1865(10) 1.1614(7) 0.104(13) Uani 1 1 d DG U . . . C862 C 0.1271(12) 0.1579(9) 1.1552(9) 0.093(12) Uani 1 1 d G U . . . H862 H 0.129424 0.133790 1.174621 0.112 Uiso 1 1 calc R . . . . C861 C 0.1688(9) 0.1646(10) 1.1205(10) 0.118(14) Uani 1 1 d G U . . . H861 H 0.199628 0.145018 1.116239 0.141 Uiso 1 1 calc R . . . . C860 C 0.1653(10) 0.1998(11) 1.0921(8) 0.118(15) Uani 1 1 d G U . . . H860 H 0.193848 0.204384 1.068385 0.142 Uiso 1 1 calc R . . . . C859 C 0.1202(13) 0.2284(9) 1.0983(8) 0.131(15) Uani 1 1 d G U . . . O731 O -0.6220(14) -0.1684(13) 1.3090(13) 0.132(13) Uani 1 1 d . U . . . S641 S -0.4851(10) 0.1516(8) 1.0787(8) 0.171(9) Uani 1 1 d . . . . . O425 O 0.1095(13) -0.4624(12) 0.7188(11) 0.139(12) Uani 1 1 d D U . . . C504 C 0.1612(10) -0.0799(8) 0.7164(10) 0.097(11) Uani 1 1 d . U . . . N509 N 0.1802(8) -0.0691(9) 0.6761(9) 0.092(8) Uani 1 1 d G U . . . C508 C 0.1640(11) -0.0277(11) 0.6594(7) 0.108(8) Uani 1 1 d DG U . . . C507 C 0.1287(12) 0.0029(8) 0.6830(10) 0.122(13) Uani 1 1 d G U . . . H507 H 0.117648 0.031176 0.671607 0.147 Uiso 1 1 calc R . . . . C506 C 0.1097(10) -0.0080(10) 0.7233(10) 0.130(14) Uani 1 1 d G U . . . H506 H 0.085612 0.012849 0.739375 0.156 Uiso 1 1 calc R . . . . C505 C 0.1259(11) -0.0494(11) 0.7399(7) 0.108(8) Uani 1 1 d G U . . . H505 H 0.112924 -0.056864 0.767453 0.129 Uiso 1 1 calc R . . . . C228 C 0.1813(18) 0.1615(17) 0.6565(12) 0.102(14) Uani 1 1 d D U . . . O27B O -0.0521(14) 0.5625(12) 1.3687(11) 0.157(13) Uani 1 1 d D U . . . O46B O 0.1910(14) 0.7223(16) 0.9601(12) 0.154(16) Uani 1 1 d D U . . . O883 O -0.1220(13) 0.3282(15) 1.1141(12) 0.151(15) Uani 1 1 d D U . . . O13A O 0.4211(16) 0.7285(15) 1.2451(13) 0.132(17) Uani 1 1 d . . . . . O212 O 0.3521(12) -0.0458(13) 0.6329(10) 0.107(11) Uani 1 1 d D . . . . S678 S -0.3982(12) -0.0782(11) 1.0245(9) 0.217(11) Uani 1 1 d D . . . . O343 O 0.2548(19) 0.4140(14) 0.6317(15) 0.179(19) Uani 1 1 d . . . . . O256 O 0.2868(13) 0.1061(11) 0.7760(13) 0.135(12) Uani 1 1 d . U . . . O330 O 0.4001(10) 0.4146(9) 0.7077(10) 0.101(8) Uani 1 1 d . U . . . O26B O 0.0022(10) 0.6346(10) 1.3595(9) 0.112(9) Uani 1 1 d D U . . . C299 C 0.316(2) 0.321(2) 0.7247(16) 0.134(13) Uani 1 1 d D U . . . C204 C 0.2715(15) 0.0845(16) 0.5164(14) 0.118(16) Uani 1 1 d D U . . . H20A H 0.289332 0.115079 0.509727 0.142 Uiso 1 1 calc R . . . . H20B H 0.264697 0.075740 0.492738 0.142 Uiso 1 1 calc R . . . . C865 C 0.0405(14) 0.1761(14) 1.2002(11) 0.124(19) Uani 1 1 d D U . . . O629 O -0.4009(12) 0.1162(12) 1.2759(11) 0.127(12) Uani 1 1 d D U . . . N112 N 0.8630(15) 0.6198(14) 0.6396(14) 0.136(14) Uani 1 1 d . U . . . H112 H 0.874873 0.617479 0.614217 0.163 Uiso 1 1 calc R . . . . O826 O 0.2102(15) 0.3724(11) 0.9855(11) 0.132(12) Uani 1 1 d . . . . . O29B O -0.0350(17) 0.6434(16) 1.2054(13) 0.154(15) Uani 1 1 d . U . . . O533 O 0.3077(16) -0.1335(13) 0.7268(12) 0.138(12) Uani 1 1 d . U . . . O283 O 0.4897(13) 0.1221(12) 0.6985(12) 0.133(13) Uani 1 1 d D U . . . O896 O 0.1274(12) 0.2460(15) 0.9355(9) 0.125(11) Uani 1 1 d . . . . . N813 N 0.0755(14) 0.4311(14) 1.1660(9) 0.092(11) Uani 1 1 d D U . . . H813 H 0.088985 0.407753 1.177694 0.111 Uiso 1 1 calc R . . . . O429 O -0.0018(11) -0.3325(11) 0.7810(11) 0.119(11) Uani 1 1 d D U . . . O67A O 0.3314(14) 0.5938(15) 1.0462(12) 0.144(13) Uani 1 1 d . U . . . N3B N 0.1709(18) 0.6051(19) 1.1007(15) 0.17(2) Uani 1 1 d D U . . . H3B H 0.178001 0.600608 1.122988 0.205 Uiso 1 1 calc R . . . . O30A O 0.3740(17) 0.7823(18) 1.0303(15) 0.18(2) Uani 1 1 d D . . . . O300 O 0.2827(12) 0.3438(12) 0.7305(10) 0.113(11) Uani 1 1 d . U . . . C32B C 0.0289(17) 0.606(2) 1.0887(14) 0.104(12) Uani 1 1 d D U . . . O528 O 0.3963(12) -0.2036(12) 0.6121(10) 0.121(10) Uani 1 1 d . U . . . O229 O 0.1416(11) 0.1845(10) 0.6636(9) 0.106(10) Uani 1 1 d . U . . . O357 O 0.0924(14) 0.2919(12) 0.6410(15) 0.157(16) Uani 1 1 d . . . . . N301 N 0.3546(19) 0.3236(19) 0.6910(14) 0.184(18) Uani 1 1 d D U . . . H301 H 0.378282 0.300557 0.688301 0.221 Uiso 1 1 calc R . . . . N327 N 0.3995(13) 0.3577(11) 0.7656(11) 0.094(10) Uani 1 1 d D U . . . H327 H 0.421058 0.352010 0.742342 0.113 Uiso 1 1 calc R . . . . O326 O 0.3784(19) 0.3310(18) 0.8333(12) 0.20(2) Uani 1 1 d D U . . . N220 N 0.2207(10) 0.0888(9) 0.6709(7) 0.152(14) Uani 1 1 d . U . . . C221 C 0.1828(10) 0.1232(7) 0.6853(9) 0.109(11) Uani 1 1 d G U . . . C222 C 0.1549(8) 0.1213(7) 0.7251(10) 0.111(8) Uani 1 1 d G U . . . H222 H 0.129030 0.144805 0.734957 0.134 Uiso 1 1 calc R . . . . C223 C 0.1649(8) 0.0849(8) 0.7504(7) 0.100(10) Uani 1 1 d G U . . . C218 C 0.2028(7) 0.0505(6) 0.7360(6) 0.113(11) Uani 1 1 d G U . . . C219 C 0.2307(7) 0.0524(7) 0.6962(6) 0.111(8) Uani 1 1 d G U . . . C214 C 0.2686(8) 0.0180(9) 0.6818(8) 0.127(13) Uani 1 1 d G U . . . C215 C 0.2786(9) -0.0184(8) 0.7071(10) 0.124(13) Uani 1 1 d G U . . . H215 H 0.304445 -0.041884 0.697211 0.149 Uiso 1 1 calc R . . . . C217 C 0.2507(10) -0.0203(7) 0.7468(10) 0.111(8) Uani 1 1 d G U . . . H217 H 0.257493 -0.045117 0.764117 0.134 Uiso 1 1 calc R . . . . C216 C 0.2128(10) 0.0142(8) 0.7613(7) 0.108(11) Uani 1 1 d G U . . . H216 H 0.193722 0.012839 0.788425 0.130 Uiso 1 1 calc R . . . . O15X O 0.2407(14) 0.1881(12) 0.9580(13) 0.178(16) Uani 1 1 d D . . . . O132 O 0.9861(12) 0.6199(11) 0.5053(10) 0.114(10) Uani 1 1 d . U . . . O226 O 0.0916(12) 0.1258(12) 0.8055(9) 0.130(8) Uani 1 1 d D . . . . O155 O 0.8941(13) 0.2837(13) 0.4765(12) 0.140(14) Uani 1 1 d . U . . . C738 C -0.7000(15) -0.0871(15) 1.3818(10) 0.14(2) Uani 1 1 d D U . . . N21 N 0.6501(9) 0.3759(7) 0.5987(9) 0.133(13) Uani 1 1 d . U . . . C22 C 0.6861(8) 0.3709(8) 0.5618(10) 0.110(14) Uani 1 1 d DG U . . . C23 C 0.6749(10) 0.3906(9) 0.5286(8) 0.145(18) Uani 1 1 d G U . . . H23 H 0.699519 0.387163 0.503411 0.174 Uiso 1 1 calc R . . . . C24 C 0.6275(11) 0.4153(9) 0.5322(7) 0.118(14) Uani 1 1 d G U . . . C19 C 0.5915(8) 0.4204(6) 0.5691(7) 0.118(13) Uani 1 1 d G U . . . C20 C 0.6027(8) 0.4006(6) 0.6023(7) 0.16(2) Uani 1 1 d G U . . . C15 C 0.5667(11) 0.4057(9) 0.6392(7) 0.105(12) Uani 1 1 d DG U . . . C16 C 0.5193(10) 0.4304(10) 0.6428(9) 0.142(18) Uani 1 1 d G U . . . H16 H 0.494691 0.433845 0.668035 0.170 Uiso 1 1 calc R . . . . C17 C 0.5081(9) 0.4501(10) 0.6096(11) 0.16(2) Uani 1 1 d G U . . . H17 H 0.475715 0.467058 0.612109 0.192 Uiso 1 1 calc R . . . . C18 C 0.5441(10) 0.4451(9) 0.5728(10) 0.17(2) Uani 1 1 d G U . . . H18 H 0.536427 0.458605 0.550050 0.203 Uiso 1 1 calc R . . . . O727 O -0.4726(14) -0.2714(14) 1.3212(14) 0.157(14) Uani 1 1 d . U . . . O17X O 0.2034(9) 0.2796(11) 0.9663(10) 0.134(11) Uani 1 1 d D . . . . O856 O 0.0797(13) 0.3365(12) 1.0354(13) 0.114(11) Uani 1 1 d D . . . . N68 N 0.8424(17) 0.4483(18) 0.6125(17) 0.174(18) Uani 1 1 d D U . . . H68 H 0.815257 0.463850 0.608030 0.209 Uiso 1 1 calc R . . . . C277 C 0.5357(7) 0.1636(6) 0.5788(6) 0.113(7) Uani 1 1 d . U . . . C276 C 0.5237(9) 0.1483(7) 0.6182(7) 0.113(7) Uani 1 1 d DG U . . . H276 H 0.546858 0.126797 0.626799 0.136 Uiso 1 1 calc R . . . . C275 C 0.4779(10) 0.1646(8) 0.6451(6) 0.120(13) Uani 1 1 d G U . . . N274 N 0.4440(8) 0.1961(8) 0.6325(6) 0.113(7) Uani 1 1 d G U . . . C273 C 0.4560(6) 0.2114(6) 0.5931(6) 0.113(7) Uani 1 1 d G U . . . C272 C 0.5019(6) 0.1951(5) 0.5662(6) 0.128(14) Uani 1 1 d DG U . . . C271 C 0.5139(8) 0.2104(7) 0.5267(6) 0.118(10) Uani 1 1 d G U . . . H271 H 0.545233 0.199300 0.508344 0.142 Uiso 1 1 calc R . . . . C270 C 0.4801(10) 0.2419(8) 0.5142(7) 0.118(10) Uani 1 1 d G U . . . H270 H 0.488258 0.252371 0.487187 0.142 Uiso 1 1 calc R . . . . C269 C 0.4342(9) 0.2582(8) 0.5410(8) 0.122(13) Uani 1 1 d G U . . . H269 H 0.411069 0.279736 0.532460 0.147 Uiso 1 1 calc R . . . . C268 C 0.4222(7) 0.2429(7) 0.5805(8) 0.129(15) Uani 1 1 d DG U . . . N954 N 0.2596(17) 0.0709(17) 1.1991(16) 0.16(2) Uani 1 1 d D . . . . H954 H 0.261683 0.069886 1.174454 0.195 Uiso 1 1 calc R . . . . C926 C -0.039(2) 0.122(2) 1.0133(16) 0.14(2) Uani 1 1 d D U . . . O97A O 0.0357(15) 0.8162(15) 1.1726(14) 0.171(15) Uani 1 1 d . . . . . O27A O 0.2802(12) 0.9434(11) 1.1437(9) 0.114(10) Uani 1 1 d . . . . . N541 N 0.2807(18) -0.2586(17) 0.7971(14) 0.135(14) Uani 1 1 d D U . . . H541 H 0.272323 -0.244000 0.777181 0.162 Uiso 1 1 calc R . . . . O412 O -0.0505(15) -0.2775(16) 0.5642(13) 0.170(17) Uani 1 1 d D U . . . N105 N 0.9172(11) 0.5519(11) 0.5998(12) 0.129(15) Uani 1 1 d . U . . . C106 C 0.9274(14) 0.5599(12) 0.6340(11) 0.17(3) Uani 1 1 d DG U . . . C107 C 0.9671(17) 0.5342(17) 0.6447(11) 0.14(2) Uani 1 1 d G . . . . H107 H 0.974054 0.539632 0.668005 0.170 Uiso 1 1 calc R . . . . C108 C 0.9965(12) 0.5005(14) 0.6212(16) 0.13(2) Uani 1 1 d G U . . . H108 H 1.023603 0.482947 0.628505 0.157 Uiso 1 1 calc R . . . . C109 C 0.9863(13) 0.4925(10) 0.5871(14) 0.104(15) Uani 1 1 d G . . . . H109 H 1.006380 0.469531 0.571018 0.125 Uiso 1 1 calc R . . . . C104 C 0.9466(16) 0.5182(14) 0.5764(9) 0.120(15) Uani 1 1 d G U . . . O18X O 0.1247(11) 0.2656(9) 0.8494(12) 0.137(13) Uani 1 1 d D . . . . N257 N 0.2932(12) 0.1511(14) 0.7173(13) 0.125(13) Uani 1 1 d D U . . . H257 H 0.304893 0.152490 0.691616 0.150 Uiso 1 1 calc R . . . . O338 O 0.2694(12) 0.5217(14) 0.6701(11) 0.123(13) Uani 1 1 d . U . . . N928 N -0.0329(15) 0.0890(16) 1.0399(14) 0.119(14) Uani 1 1 d D U . . . H928 H -0.055095 0.089803 1.063773 0.143 Uiso 1 1 calc R . . . . N867 N 0.0026(11) 0.2046(12) 1.1971(10) 0.104(11) Uani 1 1 d D U . . . H867 H 0.008785 0.224669 1.176236 0.125 Uiso 1 1 calc R . . . . N210 N 0.3006(9) 0.0337(10) 0.5674(9) 0.111(7) Uani 1 1 d . U . . . C209 C 0.3338(13) -0.0001(11) 0.5783(8) 0.111(7) Uani 1 1 d DG U . . . C208 C 0.3752(11) -0.0200(9) 0.5498(11) 0.111(7) Uani 1 1 d G U . . . H208 H 0.397876 -0.043035 0.557272 0.133 Uiso 1 1 calc R . . . . C207 C 0.3833(9) -0.0061(10) 0.5105(9) 0.111(7) Uani 1 1 d G U . . . H207 H 0.411614 -0.019700 0.491026 0.133 Uiso 1 1 calc R . . . . C206 C 0.3501(12) 0.0277(10) 0.4996(8) 0.111(7) Uani 1 1 d G U . . . H206 H 0.355725 0.037135 0.472712 0.133 Uiso 1 1 calc R . . . . C205 C 0.3088(10) 0.0476(8) 0.5281(11) 0.111(7) Uani 1 1 d G U . . . O825 O 0.2859(10) 0.4022(9) 1.0039(10) 0.106(10) Uani 1 1 d . . . . . O26A O 0.2612(15) 0.9122(14) 1.0907(15) 0.147(14) Uani 1 1 d . . . . . N353 N 0.1071(18) 0.3798(14) 0.6147(16) 0.131(17) Uani 1 1 d D U . . . H353 H 0.105517 0.381751 0.639143 0.157 Uiso 1 1 calc R . . . . O101 O 0.9025(16) 0.5390(17) 0.4695(14) 0.168(17) Uani 1 1 d D U . . . N529 N 0.3496(13) -0.1564(13) 0.6478(14) 0.102(11) Uani 1 1 d . U . . . H529 H 0.322810 -0.136224 0.652630 0.123 Uiso 1 1 calc R . . . . N728 N -0.5321(12) -0.2135(12) 1.2995(12) 0.108(12) Uani 1 1 d D U . . . H728 H -0.538148 -0.198322 1.278887 0.129 Uiso 1 1 calc R . . . . N884 N -0.0582(14) 0.2690(12) 1.0995(13) 0.113(14) Uani 1 1 d D U . . . H884 H -0.042747 0.246733 1.110875 0.136 Uiso 1 1 calc R . . . . O666 O -0.5406(14) 0.0495(13) 1.2239(13) 0.141(15) Uani 1 1 d D U . . . N457 N 0.1271(15) -0.2782(15) 0.6495(16) 0.17(2) Uani 1 1 d D U . . . H457 H 0.107343 -0.252399 0.652515 0.204 Uiso 1 1 calc R . . . . O67 O 0.9081(12) 0.3978(12) 0.5832(13) 0.145(15) Uani 1 1 d . U . . . C157 C 0.8431(18) 0.2094(15) 0.5168(16) 0.119(18) Uani 1 1 d D U . . . H157 H 0.821893 0.237742 0.511856 0.142 Uiso 1 1 calc R . . . . N156 N 0.8888(15) 0.2243(14) 0.5213(13) 0.122(13) Uani 1 1 d D U . . . H156 H 0.901351 0.211611 0.539755 0.147 Uiso 1 1 calc R . . . . C465 C 0.0650(18) -0.1659(18) 0.7345(16) 0.103(19) Uani 1 1 d D U . . . N830 N 0.1340(17) 0.2841(12) 1.1835(11) 0.142(14) Uani 1 1 d D U . . . H830 H 0.107527 0.302807 1.181557 0.170 Uiso 1 1 calc R . . . . N755 N -0.5228(17) 0.225(2) 1.2855(17) 0.160(19) Uani 1 1 d . U . . . H755 H -0.537646 0.238964 1.268664 0.191 Uiso 1 1 calc R . . . . O545 O 0.1818(12) -0.2728(13) 0.8425(11) 0.125(12) Uani 1 1 d . . . . . O28 O 0.5628(13) 0.4158(13) 0.4883(14) 0.170(15) Uani 1 1 d D U . . . N492 N 0.2298(7) -0.2100(7) 0.6479(7) 0.106(10) Uani 1 1 d . U . . . C493 C 0.2439(8) -0.2248(9) 0.6811(7) 0.099(11) Uani 1 1 d G U . . . C494 C 0.2819(9) -0.2602(9) 0.6796(7) 0.120(14) Uani 1 1 d G U . . . H494 H 0.291559 -0.270334 0.702296 0.144 Uiso 1 1 calc R . . . . C495 C 0.3059(8) -0.2808(7) 0.6449(8) 0.111(12) Uani 1 1 d G U . . . C490 C 0.2918(6) -0.2660(6) 0.6117(7) 0.104(11) Uani 1 1 d G U . . . C491 C 0.2538(6) -0.2306(6) 0.6132(7) 0.110 Uani 1 1 d G U . . . C486 C 0.2397(9) -0.2158(8) 0.5801(8) 0.138(14) Uani 1 1 d G U . . . C487 C 0.2637(11) -0.2364(10) 0.5454(7) 0.140(16) Uani 1 1 d G U . . . H487 H 0.254038 -0.226266 0.522692 0.168 Uiso 1 1 calc R . . . . C488 C 0.3017(11) -0.2718(10) 0.5439(7) 0.117(14) Uani 1 1 d G U . . . H488 H 0.318134 -0.285835 0.520174 0.141 Uiso 1 1 calc R . . . . C489 C 0.3158(8) -0.2866(7) 0.5771(8) 0.120(14) Uani 1 1 d G U . . . H489 H 0.341847 -0.310758 0.576041 0.144 Uiso 1 1 calc R . . . . C706 C -0.5882(14) -0.0758(13) 1.1618(9) 0.136(16) Uani 1 1 d . U . . . H706 H -0.589093 -0.077034 1.135840 0.163 Uiso 1 1 calc R . . . . C705 C -0.6209(12) -0.0441(11) 1.1857(14) 0.17(2) Uani 1 1 d G U . . . H705 H -0.644114 -0.023704 1.176172 0.207 Uiso 1 1 calc R . . . . C704 C -0.6197(12) -0.0424(11) 1.2237(13) 0.17(2) Uani 1 1 d G U . . . H704 H -0.642035 -0.020710 1.240034 0.206 Uiso 1 1 calc R . . . . C703 C -0.5858(14) -0.0723(13) 1.2376(9) 0.146(17) Uani 1 1 d DG U . . . N708 N -0.5531(10) -0.1039(10) 1.2137(12) 0.124(13) Uani 1 1 d G U . . . C707 C -0.5543(11) -0.1057(10) 1.1757(11) 0.129(16) Uani 1 1 d DG U . . . O499 O 0.3971(13) -0.3183(11) 0.6179(12) 0.154(11) Uani 1 1 d D U . . . C83A C 0.1978(12) 0.6091(12) 1.2456(14) 0.20(3) Uani 1 1 d D U . . . O8X O -0.2928(11) 0.1573(14) 1.3502(12) 0.189(18) Uani 1 1 d D U . . . N230 N 0.2239(11) 0.1669(10) 0.6254(11) 0.092(11) Uani 1 1 d D U . . . H230 H 0.249159 0.146449 0.626728 0.111 Uiso 1 1 calc R . . . . O802 O 0.1726(11) 0.2990(13) 1.2869(12) 0.112(11) Uani 1 1 d . . . . . N803 N 0.1419(18) 0.3652(18) 1.2625(15) 0.133(16) Uani 1 1 d D . . . . H803 H 0.151173 0.388739 1.244318 0.159 Uiso 1 1 calc R . . . . N932 N 0.0401(18) -0.0049(18) 1.0721(15) 0.156(18) Uani 1 1 d D U . . . H932 H 0.069014 -0.001932 1.051810 0.187 Uiso 1 1 calc R . . . . C231 C 0.2382(8) 0.1953(8) 0.5928(6) 0.122(16) Uani 1 1 d . U . . . C232 C 0.2058(7) 0.2311(9) 0.5836(8) 0.111(15) Uani 1 1 d G U . . . H232 H 0.171733 0.236822 0.601613 0.133 Uiso 1 1 calc R . . . . C233 C 0.2231(8) 0.2584(8) 0.5482(9) 0.17(3) Uani 1 1 d G U . . . H233 H 0.200879 0.282830 0.541943 0.209 Uiso 1 1 calc R . . . . C234 C 0.2729(9) 0.2500(7) 0.5219(7) 0.18(2) Uani 1 1 d G U . . . H234 H 0.284698 0.268683 0.497684 0.213 Uiso 1 1 calc R . . . . C235 C 0.3053(7) 0.2143(6) 0.5311(6) 0.121(14) Uani 1 1 d DG U . . . C236 C 0.2880(7) 0.1869(6) 0.5665(6) 0.105(12) Uani 1 1 d G U . . . N237 N 0.3205(9) 0.1512(6) 0.5757(7) 0.105(10) Uani 1 1 d G U . . . C238 C 0.3703(9) 0.1428(7) 0.5494(8) 0.109(13) Uani 1 1 d DG U . . . C239 C 0.3876(7) 0.1701(8) 0.5139(8) 0.125(15) Uani 1 1 d DG U . . . H239 H 0.421640 0.164389 0.495962 0.150 Uiso 1 1 calc R . . . . C240 C 0.3551(7) 0.2059(7) 0.5048(6) 0.129(15) Uani 1 1 d G U . . . C211 C 0.3288(18) -0.0126(17) 0.6209(11) 0.13(2) Uani 1 1 d D . . . . N85A N 0.1753(14) 0.6318(13) 1.2206(11) 0.107(12) Uani 1 1 d D U . . . H85C H 0.188717 0.625734 1.195967 0.128 Uiso 1 1 calc R . . . . N732 N -0.643(2) -0.1602(14) 1.3721(16) 0.151(16) Uani 1 1 d . U . . . H732 H -0.629801 -0.161079 1.391618 0.182 Uiso 1 1 calc R . . . . O43 O 0.8554(17) 0.2467(14) 0.7311(16) 0.21(2) Uani 1 1 d D . . . . O466 O 0.0389(13) -0.1474(10) 0.7609(15) 0.131(14) Uani 1 1 d . . . . . O225 O 0.1504(13) 0.0775(12) 0.8258(12) 0.130(8) Uani 1 1 d . . . . . O554 O 0.1185(15) -0.3724(18) 0.8434(17) 0.26(3) Uani 1 1 d D . . . . O744 O -0.6673(18) -0.0058(17) 1.3194(12) 0.181(17) Uani 1 1 d D U . . . N761 N -0.454(2) 0.273(2) 1.3377(19) 0.21(2) Uiso 1 1 d D . . . . H761 H -0.423643 0.258261 1.328947 0.256 Uiso 1 1 calc R . . . . C455 C 0.1471(17) -0.2997(15) 0.6175(13) 0.21(3) Uani 1 1 d D U . . . O22X O -0.0095(10) 0.1702(10) 0.8353(10) 0.138(12) Uani 1 1 d D . . . . O28A O 0.2080(12) 0.8911(10) 1.1563(12) 0.130(13) Uani 1 1 d . . . . . C534 C 0.327(2) -0.187(2) 0.7886(17) 0.141(18) Uani 1 1 d D U . . . H534 H 0.295415 -0.165852 0.792105 0.170 Uiso 1 1 calc R . . . . O910 O -0.2165(11) 0.1720(13) 1.1976(13) 0.152(18) Uani 1 1 d D . . . . N467 N 0.0775(15) -0.1490(16) 0.6984(16) 0.140(17) Uani 1 1 d D . . . . H467 H 0.101548 -0.165608 0.681960 0.167 Uiso 1 1 calc R . . . . C831 C 0.1227(9) 0.2490(10) 1.2186(6) 0.113(13) Uani 1 1 d D U . . . C832 C 0.1552(8) 0.2124(10) 1.2263(8) 0.125(15) Uani 1 1 d G U . . . H832 H 0.188339 0.206233 1.207401 0.150 Uiso 1 1 calc R . . . . C833 C 0.1394(9) 0.1850(8) 1.2618(8) 0.132(15) Uani 1 1 d G U . . . H833 H 0.161628 0.160032 1.267098 0.159 Uiso 1 1 calc R . . . . C834 C 0.0909(9) 0.1941(7) 1.2895(7) 0.127(14) Uani 1 1 d G U . . . H834 H 0.080085 0.175321 1.313735 0.152 Uiso 1 1 calc R . . . . C835 C 0.0584(7) 0.2306(6) 1.2817(6) 0.123(14) Uani 1 1 d DG U . . . C836 C 0.0742(8) 0.2580(7) 1.2463(6) 0.128(15) Uani 1 1 d G U . . . N837 N 0.0417(10) 0.2946(8) 1.2385(8) 0.130(13) Uani 1 1 d G U . . . C838 C -0.0068(10) 0.3037(8) 1.2662(9) 0.16(2) Uani 1 1 d DG U . . . C839 C -0.0227(8) 0.2762(9) 1.3017(8) 0.142(16) Uani 1 1 d DG U . . . H839 H -0.055757 0.282423 1.320621 0.170 Uiso 1 1 calc R . . . . C840 C 0.0099(8) 0.2397(8) 1.3094(6) 0.129(15) Uani 1 1 d G U . . . N38 N 0.7456(8) 0.3664(8) 0.6695(9) 0.126(13) Uani 1 1 d . U . . . C39 C 0.7397(11) 0.3729(10) 0.7082(9) 0.18(2) Uani 1 1 d DG U . . . C40 C 0.7748(13) 0.3510(11) 0.7261(7) 0.19(3) Uani 1 1 d G U . . . H40 H 0.770825 0.355408 0.752562 0.232 Uiso 1 1 calc R . . . . C41 C 0.8158(12) 0.3225(10) 0.7053(7) 0.157(18) Uani 1 1 d G U . . . C36 C 0.8217(8) 0.3161(7) 0.6666(7) 0.139(16) Uani 1 1 d DG U . . . C37 C 0.7866(8) 0.3380(6) 0.6487(7) 0.136(16) Uani 1 1 d G U . . . C32 C 0.7925(11) 0.3315(9) 0.6100(7) 0.142(17) Uani 1 1 d DG U . . . C33 C 0.8334(13) 0.3031(10) 0.5892(7) 0.132(16) Uani 1 1 d G U . . . H33 H 0.837445 0.298648 0.562699 0.158 Uiso 1 1 calc R . . . . C34 C 0.8685(10) 0.2811(9) 0.6070(9) 0.146(18) Uani 1 1 d G U . . . H34 H 0.896524 0.261713 0.592811 0.175 Uiso 1 1 calc R . . . . C35 C 0.8627(9) 0.2876(8) 0.6458(9) 0.135(16) Uani 1 1 d G U . . . H35 H 0.886637 0.272633 0.657976 0.162 Uiso 1 1 calc R . . . . O540 O 0.3125(14) -0.2491(13) 0.8410(13) 0.123(12) Uani 1 1 d . U . . . C154 C 0.9131(18) 0.2599(15) 0.4952(13) 0.13(2) Uani 1 1 d D U . . . C503 C 0.1755(13) -0.1245(16) 0.7354(13) 0.089(13) Uani 1 1 d . U . . . H50A H 0.200330 -0.117879 0.749432 0.107 Uiso 1 1 calc R . . . . H50B H 0.143159 -0.137736 0.754941 0.107 Uiso 1 1 calc R . . . . N68A N 0.2996(11) 0.5981(11) 1.1103(12) 0.091(11) Uani 1 1 d . U . . . H68A H 0.275968 0.614031 1.127651 0.110 Uiso 1 1 calc R . . . . C539 C 0.3081(18) -0.235(2) 0.8133(18) 0.106(15) Uani 1 1 d D U . . . C709 C -0.5171(16) -0.1429(13) 1.1523(16) 0.16(3) Uani 1 1 d D . . . . C49 C 0.6350(14) 0.4755(14) 0.7094(14) 0.103(14) Uani 1 1 d . U . . . H49G H 0.606321 0.461351 0.731891 0.124 Uiso 1 1 calc R . . . . H49H H 0.650153 0.500532 0.719313 0.124 Uiso 1 1 calc R . . . . N52B N 0.3013(19) 0.7869(16) 0.9164(15) 0.153(16) Uani 1 1 d D U . . . H52B H 0.305889 0.778252 0.892934 0.183 Uiso 1 1 calc R . . . . O898 O 0.0700(13) 0.1990(12) 0.9218(7) 0.134(12) Uani 1 1 d D . . . . N339 N 0.2516(19) 0.4540(17) 0.7044(16) 0.17(2) Uani 1 1 d D U . . . H339 H 0.262124 0.432464 0.719616 0.201 Uiso 1 1 calc R . . . . C282 C 0.4667(15) 0.1531(14) 0.6832(15) 0.106(15) Uani 1 1 d D U . . . N4A N 0.533(2) 0.737(2) 1.0649(17) 0.20(2) Uani 1 1 d D U . . . H4A H 0.518001 0.756327 1.082752 0.245 Uiso 1 1 calc R . . . . C948 C 0.131(2) -0.0609(18) 1.2350(18) 0.15(2) Uani 1 1 d D . . . . H94A H 0.098788 -0.041204 1.242174 0.184 Uiso 1 1 calc R . . . . H94B H 0.140209 -0.065724 1.206918 0.184 Uiso 1 1 calc R . . . . O57A O 0.1902(13) 0.7833(13) 1.2041(14) 0.174(17) Uani 1 1 d D U . . . O45 O 0.8421(14) 0.3170(17) 0.7693(10) 0.188(13) Uani 1 1 d D . . . . N30B N 0.0210(15) 0.5968(12) 1.1606(13) 0.101(11) Uani 1 1 d D U . . . H30C H 0.047818 0.576597 1.155252 0.121 Uiso 1 1 calc R . . . . O482 O 0.0065(15) -0.0191(18) 0.5532(16) 0.25(2) Uani 1 1 d D U . . . O23X O 0.0842(13) 0.2397(13) 0.7879(10) 0.181(18) Uani 1 1 d D . . . . O844 O 0.0316(15) 0.2046(15) 1.3721(12) 0.175(12) Uani 1 1 d D . . . . C4B C 0.1953(19) 0.5694(17) 1.0739(18) 0.15(2) Uani 1 1 d D . . . . H4BA H 0.169164 0.561567 1.061358 0.174 Uiso 1 1 calc R . . . . H4BB H 0.225658 0.583802 1.053021 0.174 Uiso 1 1 calc R . . . . O26 O 0.6534(16) 0.4142(15) 0.4539(11) 0.186(15) Uani 1 1 d D U . . . N430 N -0.0260(9) -0.2753(10) 0.7389(10) 0.076(9) Uani 1 1 d D U . . . H430 H -0.022211 -0.267624 0.714016 0.091 Uiso 1 1 calc R . . . . O843 O -0.0269(16) 0.1660(17) 1.3468(12) 0.175(12) Uani 1 1 d . . . . . C303 C 0.4167(13) 0.3446(13) 0.6260(13) 0.116(18) Uani 1 1 d . . . . . N308 N 0.453(2) 0.3191(12) 0.6413(10) 0.134(17) Uani 1 1 d G . . . . C307 C 0.5037(17) 0.3104(11) 0.6173(16) 0.100(17) Uani 1 1 d G . . . . C306 C 0.5192(12) 0.3271(14) 0.5780(15) 0.14(2) Uani 1 1 d G . . . . H306 H 0.554200 0.321114 0.561644 0.166 Uiso 1 1 calc R . . . . C305 C 0.483(2) 0.3526(13) 0.5627(10) 0.168(19) Uani 1 1 d G . . . . H305 H 0.493998 0.364014 0.535865 0.202 Uiso 1 1 calc R . . . . C304 C 0.4322(17) 0.3613(12) 0.5867(14) 0.168(19) Uani 1 1 d G . . . . H304 H 0.407764 0.378744 0.576213 0.202 Uiso 1 1 calc R . . . . O99A O 0.0070(14) 0.7747(13) 1.1240(17) 0.176(18) Uani 1 1 d . . . . . O4X O -0.3389(10) 0.2949(16) 1.4520(11) 0.191(17) Uani 1 1 d D . . . . C152 C 0.9712(15) 0.2625(14) 0.4935(18) 0.14(2) Uani 1 1 d D U . . . H152 H 0.967357 0.258056 0.522043 0.172 Uiso 1 1 calc R . . . . C309 C 0.5339(19) 0.2839(18) 0.6379(19) 0.18(3) Uani 1 1 d D U . . . C855 C 0.0632(13) 0.3335(18) 1.0699(15) 0.088(16) Uani 1 1 d D . . . . N85 N 0.7403(11) 0.5825(11) 0.6180(11) 0.108(14) Uani 1 1 d D U . . . H85 H 0.771143 0.568294 0.608580 0.130 Uiso 1 1 calc R . . . . O84A O 0.1861(19) 0.609(2) 1.2814(14) 0.23(2) Uani 1 1 d D U . . . C858 C 0.1161(17) 0.2659(16) 1.0720(13) 0.103(13) Uani 1 1 d . U . . . H85A H 0.107789 0.254219 1.049829 0.123 Uiso 1 1 calc R . . . . H85B H 0.150378 0.282020 1.061483 0.123 Uiso 1 1 calc R . . . . O20X O 0.0035(10) 0.2535(10) 0.8829(11) 0.146(13) Uani 1 1 d D . . . . C950 C 0.086(2) -0.139(2) 1.2429(17) 0.149(15) Uani 1 1 d D . . . . H95A H 0.051343 -0.122385 1.246022 0.179 Uiso 1 1 calc R . . . . H95B H 0.078195 -0.168558 1.260236 0.179 Uiso 1 1 calc R . . . . C902 C 0.0019(15) 0.0940(17) 1.1541(13) 0.117(17) Uani 1 1 d D . . . . H90A H 0.030564 0.094694 1.165970 0.141 Uiso 1 1 calc R . . . . H90B H 0.003355 0.062912 1.144176 0.141 Uiso 1 1 calc R . . . . C763 C -0.4280(17) 0.2748(15) 1.4001(12) 0.106(15) Uiso 1 1 d D . . . . O964 O 0.388(3) 0.241(2) 1.197(2) 0.27(3) Uiso 1 1 d D . . . . N31A N 0.3896(15) 0.7276(18) 1.0707(18) 0.21(3) Uani 1 1 d D U . . . H31A H 0.385271 0.721645 1.095799 0.249 Uiso 1 1 calc R . . D . N857 N 0.074(2) 0.2994(17) 1.0910(16) 0.140(17) Uani 1 1 d D U . . . H857 H 0.057565 0.295783 1.116360 0.168 Uiso 1 1 calc R . . . . C759 C -0.480(2) 0.2750(18) 1.3112(16) 0.24(4) Uiso 1 1 d D U . . . C351 C 0.139(2) 0.3988(15) 0.585(3) 0.13(2) Uani 1 1 d D U . . . N267 N 0.3749(10) 0.2523(11) 0.6115(11) 0.116(14) Uani 1 1 d D U . . . H267 H 0.375319 0.242914 0.635315 0.140 Uiso 1 1 calc R . . . . C628 C -0.3691(19) 0.1034(15) 1.2464(13) 0.109(16) Uani 1 1 d D U . . . C726 C -0.4876(14) -0.2416(14) 1.2968(18) 0.112(14) Uani 1 1 d D U . . . C702 C -0.5758(16) -0.069(2) 1.2743(12) 0.130(19) Uani 1 1 d D U . . . H70B H -0.574200 -0.035488 1.277931 0.156 Uiso 1 1 calc R . . . . H70C H -0.606294 -0.082315 1.295727 0.156 Uiso 1 1 calc R . . . . C1 C 0.708(2) 0.230(3) 0.606(3) 0.21(3) Uani 1 1 d D U . . . H1A H 0.724433 0.259588 0.593387 0.254 Uiso 1 1 calc R . . . . H1B H 0.669286 0.232271 0.611160 0.254 Uiso 1 1 calc R . . . . N532 N 0.3523(15) -0.1907(15) 0.7468(14) 0.120(12) Uani 1 1 d . U . . . H532 H 0.377559 -0.212053 0.739276 0.144 Uiso 1 1 calc R . . . . C938 C 0.0875(16) -0.0388(14) 1.1184(11) 0.18(3) Uani 1 1 d D U . . . C354 C 0.072(2) 0.3534(18) 0.601(2) 0.17(2) Uani 1 1 d D U . . . H354 H 0.083850 0.357591 0.572049 0.204 Uiso 1 1 calc R . . . . C285 C 0.4048(7) 0.1776(8) 0.7501(7) 0.102(12) Uani 1 1 d . U . . . C286 C 0.4143(8) 0.1422(7) 0.7763(10) 0.100(13) Uani 1 1 d G U . . . H286 H 0.439794 0.118105 0.767066 0.119 Uiso 1 1 calc R . . . . C287 C 0.3866(9) 0.1419(7) 0.8160(9) 0.104(13) Uani 1 1 d G U . . . H287 H 0.393088 0.117670 0.833876 0.125 Uiso 1 1 calc R . . . . C288 C 0.3493(9) 0.1771(8) 0.8295(6) 0.114(13) Uani 1 1 d G U . . . H288 H 0.330299 0.176927 0.856586 0.136 Uiso 1 1 calc R . . . . C289 C 0.3397(6) 0.2126(6) 0.8033(5) 0.094(9) Uani 1 1 d G U . . . C290 C 0.3675(6) 0.2128(6) 0.7636(5) 0.109(13) Uani 1 1 d G U . . . N291 N 0.3579(8) 0.2483(8) 0.7374(6) 0.100(9) Uani 1 1 d G U . . . C292 C 0.3206(9) 0.2835(7) 0.7509(8) 0.109(12) Uani 1 1 d G U . . . C293 C 0.2929(8) 0.2832(7) 0.7906(9) 0.112(13) Uani 1 1 d G U . . . H293 H 0.267368 0.307279 0.799774 0.134 Uiso 1 1 calc R . . . . C294 C 0.3024(7) 0.2478(8) 0.8168(7) 0.094(9) Uani 1 1 d G U . . . C933 C 0.037(2) -0.0409(17) 1.1054(17) 0.16(2) Uani 1 1 d D U . . . H933 H 0.003838 -0.038202 1.127583 0.190 Uiso 1 1 calc R . . . . O33B O 0.0639(11) 0.5760(12) 1.0818(10) 0.112(10) Uani 1 1 d . U . . . C134 C 1.0654(18) 0.5884(19) 0.4290(18) 0.166(19) Uani 1 1 d D U . . . H134 H 1.077156 0.590143 0.452445 0.199 Uiso 1 1 calc R . . . . C535 C 0.3665(18) -0.1657(13) 0.8058(15) 0.145(19) Uiso 1 1 d D U . . . H53A H 0.348289 -0.164063 0.834150 0.174 Uiso 1 1 calc R . . . . H53B H 0.396572 -0.188224 0.803354 0.174 Uiso 1 1 calc R . . . . N58A N 0.2411(11) 0.7401(11) 1.1619(12) 0.075(10) Uani 1 1 d D U . . . H58A H 0.270988 0.723590 1.156124 0.090 Uiso 1 1 calc R . . . . O279 O 0.6224(16) 0.1822(15) 0.5324(13) 0.173(17) Uani 1 1 d . . . . . O958 O 0.2694(13) 0.1602(12) 1.1651(13) 0.147(13) Uani 1 1 d . U . . . O25B O -0.0629(15) 0.6439(13) 1.3356(11) 0.158(13) Uani 1 1 d D U . . . O98A O -0.0429(13) 0.7589(15) 1.1967(12) 0.165(15) Uani 1 1 d . . . . . C960 C 0.299(2) 0.2291(17) 1.2054(19) 0.136(19) Uani 1 1 d D U . . . H960 H 0.272472 0.238154 1.191347 0.164 Uiso 1 1 calc R . . . . C662 C -0.5005(10) 0.0449(10) 1.2936(12) 0.143(18) Uani 1 1 d . U . . . H662 H -0.530062 0.065446 1.294980 0.171 Uiso 1 1 calc R . . . . C661 C -0.4803(14) 0.0385(12) 1.3248(9) 0.15(2) Uani 1 1 d G U . . . H661 H -0.496102 0.054579 1.347495 0.185 Uiso 1 1 calc R . . . . C660 C -0.4370(15) 0.0085(13) 1.3227(9) 0.16(2) Uani 1 1 d G U . . . H660 H -0.423251 0.004045 1.344060 0.196 Uiso 1 1 calc R . . . . C659 C -0.4139(10) -0.0151(9) 1.2895(11) 0.114(14) Uani 1 1 d G U . . . N664 N -0.4341(11) -0.0087(9) 1.2583(8) 0.112(13) Uani 1 1 d G U . . . C663 C -0.4774(12) 0.0214(11) 1.2603(9) 0.111(14) Uani 1 1 d DG U . . . C1B C 0.1423(17) 0.6404(18) 1.0990(15) 0.096(16) Uani 1 1 d D U . . . C807 C -0.0161(10) 0.4557(11) 1.2996(9) 0.101(13) Uani 1 1 d . U . . . H807 H -0.042477 0.471217 1.318952 0.121 Uiso 1 1 calc R . . . . C806 C 0.0167(13) 0.4216(12) 1.3105(7) 0.125(15) Uani 1 1 d G U . . . H806 H 0.012663 0.413788 1.337452 0.150 Uiso 1 1 calc R . . . . C805 C 0.0553(11) 0.3988(9) 1.2822(10) 0.113(13) Uani 1 1 d G U . . . N810 N 0.0612(9) 0.4102(10) 1.2428(9) 0.095(10) Uani 1 1 d G U . . . C809 C 0.0284(12) 0.4443(11) 1.2318(7) 0.124(16) Uani 1 1 d G U . . . C808 C -0.0102(10) 0.4671(9) 1.2602(11) 0.115(14) Uani 1 1 d G U . . . H808 H -0.032589 0.490370 1.252663 0.138 Uiso 1 1 calc R . . . . C10A C 0.4741(14) 0.6947(17) 1.1906(16) 0.19(2) Uani 1 1 d D U . . . C9A C 0.498(2) 0.658(2) 1.2072(12) 0.22(3) Uani 1 1 d G U . . . H9A H 0.487285 0.651216 1.234847 0.259 Uiso 1 1 calc R . . . . C8A C 0.538(2) 0.6306(13) 1.1835(18) 0.24(3) Uani 1 1 d G U . . . H8A H 0.553858 0.605424 1.194824 0.288 Uiso 1 1 calc R . . . . C7A C 0.5532(14) 0.6403(14) 1.1430(17) 0.19(2) Uani 1 1 d G U . . . H7A H 0.580263 0.621705 1.126798 0.226 Uiso 1 1 calc R . . . . C6A C 0.5294(15) 0.6772(16) 1.1264(12) 0.16(2) Uani 1 1 d G U . . . N11A N 0.4898(15) 0.7044(11) 1.1502(17) 0.19(2) Uani 1 1 d G U . . . C329 C 0.360(2) 0.4192(18) 0.7406(18) 0.101(8) Uani 1 1 d . U . . . O44 O 0.9081(14) 0.3063(17) 0.7103(11) 0.188(13) Uani 1 1 d D . . . . C31B C -0.0033(19) 0.6167(17) 1.1304(14) 0.116(13) Uani 1 1 d D U . . . H31B H -0.007257 0.651077 1.131472 0.140 Uiso 1 1 calc R . . . . H31C H -0.039125 0.603864 1.136815 0.140 Uiso 1 1 calc R . . . . C43B C 0.108(3) 0.7539(16) 1.0035(17) 0.17(3) Uani 1 1 d D U . . . H43B H 0.080158 0.772696 0.995139 0.207 Uiso 1 1 calc R . . . . O644 O -0.543(2) 0.136(2) 1.0957(17) 0.24(2) Uani 1 1 d . . . . . N555 N 0.0597(19) -0.3343(15) 0.8903(14) 0.135(15) Uani 1 1 d D . . . . H555 H 0.054373 -0.323230 0.913071 0.162 Uiso 1 1 calc R . . . . O7X O -0.331(2) 0.157(2) 1.4375(17) 0.28(3) Uiso 1 1 d D U . . . N4 N 0.6896(18) 0.2531(18) 0.6610(16) 0.136(16) Uani 1 1 d D U . . . H4 H 0.671206 0.272918 0.649910 0.163 Uiso 1 1 calc R . . . . C935 C -0.0005(14) -0.0915(14) 1.0681(11) 0.106(15) Uani 1 1 d D . . . . H935 H -0.003413 -0.061809 1.051861 0.128 Uiso 1 1 calc R . . . . O923 O -0.138(2) 0.3078(13) 0.9697(19) 0.30(3) Uani 1 1 d D U . . . N358 N 0.0704(13) 0.2717(17) 0.5902(15) 0.142(17) Uani 1 1 d D U . . . H358 H 0.066815 0.282986 0.567672 0.170 Uiso 1 1 calc R . . . . C934 C 0.0432(14) -0.0880(16) 1.0880(12) 0.094(14) Uani 1 1 d D U . . . H93A H 0.039485 -0.113796 1.108934 0.113 Uiso 1 1 calc R . . . . H93B H 0.078681 -0.090851 1.068451 0.113 Uiso 1 1 calc R . . . . N560 N -0.0333(16) -0.3806(16) 0.8524(14) 0.149(14) Uani 1 1 d D U . . . H560 H -0.023947 -0.361617 0.830827 0.179 Uiso 1 1 calc R . . . . O446 O -0.0559(16) -0.1249(15) 0.6260(15) 0.177(16) Uani 1 1 d D U . . . O866 O 0.0353(14) 0.1476(12) 1.2291(11) 0.144(13) Uani 1 1 d D U . . . O62B O 0.5044(15) 0.8341(14) 0.8877(12) 0.170(14) Uiso 1 1 d D . . . . C340 C 0.2051(19) 0.446(2) 0.6932(18) 0.15(2) Uani 1 1 d D U . . . H340 H 0.185057 0.476548 0.695243 0.175 Uiso 1 1 calc R . . . . O9X O -0.4504(16) 0.1278(14) 1.4577(10) 0.186(17) Uani 1 1 d D U . . . C458 C 0.1448(16) -0.3066(19) 0.6788(13) 0.16(2) Uani 1 1 d D U . . . H45A H 0.183956 -0.307845 0.671092 0.188 Uiso 1 1 calc R . . . . H45B H 0.131642 -0.338881 0.682375 0.188 Uiso 1 1 calc R . . . . C45B C 0.158(2) 0.7548(17) 0.9675(18) 0.14(2) Uani 1 1 d D U . . . N951 N 0.109(2) -0.154(2) 1.1964(16) 0.20(2) Uiso 1 1 d . . . . . H95C H 0.113101 -0.127328 1.179618 0.237 Uiso 1 1 calc DGR . . . . H95D H 0.085945 -0.172909 1.191933 0.237 Uiso 1 1 calc GR . . . . H95E H 0.141066 -0.168819 1.192513 0.237 Uiso 1 1 calc GR . . . . C743 C -0.6627(14) 0.012(2) 1.3486(15) 0.106(14) Uani 1 1 d D U . . . O402 O -0.1917(15) -0.2694(15) 0.8002(14) 0.172(14) Uani 1 1 d D U . . . O3X O -0.2506(18) 0.279(2) 1.4870(11) 0.31(4) Uani 1 1 d D . . . . C538 C 0.3490(18) -0.0794(16) 0.8034(15) 0.16(2) Uiso 1 1 d D . . . . H53C H 0.327465 -0.088571 0.830375 0.237 Uiso 1 1 calc DGR . . . . H53D H 0.326209 -0.075407 0.786649 0.237 Uiso 1 1 calc GR . . . . H53E H 0.366275 -0.049740 0.802414 0.237 Uiso 1 1 calc DGR . . . . C801 C 0.1766(19) 0.331(2) 1.2641(14) 0.108(17) Uani 1 1 d D U . . . C762 C -0.4607(15) 0.2869(15) 1.3741(12) 0.099(13) Uiso 1 1 d D . . . . H76A H -0.497062 0.277650 1.390005 0.119 Uiso 1 1 calc R . . . . H76B H -0.461628 0.321597 1.370693 0.119 Uiso 1 1 calc R . . . . C12A C 0.4309(13) 0.7275(13) 1.2124(19) 0.14(3) Uani 1 1 d D . . . . C10 C 0.5824(17) 0.3489(13) 0.7336(16) 0.181(12) Uani 1 1 d D U . . . C9 C 0.5678(13) 0.3430(15) 0.7742(16) 0.181(12) Uani 1 1 d G U . . . H9 H 0.540751 0.362492 0.789453 0.217 Uiso 1 1 calc R . . . . C8 C 0.5928(18) 0.3088(18) 0.7925(9) 0.181(12) Uani 1 1 d G U . . . H8 H 0.582872 0.304765 0.820220 0.217 Uiso 1 1 calc R . . . . C7 C 0.6324(17) 0.2803(13) 0.7702(16) 0.181(12) Uani 1 1 d G U . . . H7 H 0.649514 0.256874 0.782642 0.217 Uiso 1 1 calc R . . . . C6 C 0.6470(13) 0.2862(15) 0.7296(16) 0.181(12) Uani 1 1 d DG U . . . N11 N 0.6220(18) 0.3204(18) 0.7113(9) 0.181(12) Uani 1 1 d G U . . . O6X O -0.2382(19) 0.2068(10) 1.4181(19) 0.27(3) Uani 1 1 d D . . . . N92A N 0.1375(8) 0.6591(8) 1.1624(8) 0.121(11) Uani 1 1 d . U . . . C93A C 0.1214(10) 0.6732(9) 1.1300(7) 0.128(15) Uani 1 1 d DG U . . . C94A C 0.0824(10) 0.7079(9) 1.1323(6) 0.112(14) Uani 1 1 d DG U . . . H94J H 0.071385 0.717550 1.110165 0.134 Uiso 1 1 calc R . . . . C95A C 0.0595(9) 0.7286(8) 1.1671(6) 0.115(13) Uani 1 1 d G U . . . C90A C 0.0756(7) 0.7145(7) 1.1996(6) 0.124(15) Uani 1 1 d DG U . . . C91A C 0.1146(7) 0.6798(7) 1.1972(7) 0.124(14) Uani 1 1 d G U . . . C86A C 0.1307(9) 0.6657(9) 1.2296(8) 0.114(13) Uani 1 1 d G U . . . C87A C 0.1078(11) 0.6863(10) 1.2644(7) 0.129(15) Uani 1 1 d G U . . . H87A H 0.118769 0.676727 1.286576 0.155 Uiso 1 1 calc R . . . . C88A C 0.0688(11) 0.7211(10) 1.2668(6) 0.130(17) Uani 1 1 d G U . . . H88A H 0.053112 0.735157 1.290557 0.157 Uiso 1 1 calc R . . . . C89A C 0.0527(9) 0.7351(9) 1.2343(6) 0.136(15) Uani 1 1 d G U . . . H89A H 0.026013 0.758850 1.235963 0.164 Uiso 1 1 calc R . . . . O681 O -0.4522(17) -0.0963(15) 1.0242(14) 0.195(18) Uani 1 1 d D . . . . C356 C 0.0793(15) 0.301(2) 0.6141(18) 0.17(2) Uani 1 1 d D U . . . C542 C 0.2627(16) -0.3072(17) 0.8089(12) 0.105(15) Uani 1 1 d D . . . . H542 H 0.289427 -0.325209 0.819120 0.127 Uiso 1 1 calc R . . . . O161 O 0.865(3) 0.135(3) 0.491(3) 0.34(4) Uiso 1 1 d D . . . . O679 O -0.361(2) -0.109(3) 1.013(2) 0.32(5) Uani 1 1 d D . . . . C942 C 0.199(2) 0.0264(19) 1.0872(14) 0.16(2) Uiso 1 1 d D . . . . H94C H 0.228884 0.036891 1.094638 0.237 Uiso 1 1 calc DGR . . . . H94D H 0.181333 0.053558 1.078000 0.237 Uiso 1 1 calc GR . . . . H94E H 0.212774 0.005426 1.066267 0.237 Uiso 1 1 calc GR . . . . O1X O -0.2510(14) 0.3689(9) 1.4259(14) 0.174(16) Uani 1 1 d D . . . . O297 O 0.2219(12) 0.2863(13) 0.8663(11) 0.130(12) Uani 1 1 d . . . . . O11X O -0.4776(9) 0.1627(11) 1.3867(9) 0.123(10) Uani 1 1 d D . . . . C730 C -0.6148(19) -0.1791(17) 1.338(2) 0.117(12) Uani 1 1 d D U . . . O27 O 0.6140(17) 0.4835(13) 0.4803(17) 0.22(2) Uani 1 1 d D U . . . C138 C 1.121(2) 0.706(2) 0.3667(18) 0.192(19) Uiso 1 1 d D . . . . H13A H 1.105805 0.704528 0.345405 0.288 Uiso 1 1 calc GR . . . . H13C H 1.158083 0.695510 0.358057 0.288 Uiso 1 1 calc GR . . . . H13D H 1.118640 0.738332 0.373669 0.288 Uiso 1 1 calc GR . . . . C946 C 0.1766(17) 0.0171(14) 1.2208(17) 0.113(16) Uani 1 1 d D U . . . H946 H 0.141561 0.032085 1.233969 0.136 Uiso 1 1 calc R . . . . C51C C 0.198(2) 0.9778(16) 0.9027(17) 0.17(2) Uani 1 1 d D U . . . H51A H 0.171960 0.958987 0.924273 0.201 Uiso 1 1 calc R . . . . H51B H 0.221241 0.993134 0.913738 0.201 Uiso 1 1 calc R . . . . C59B C 0.473(3) 0.8540(16) 0.9729(19) 0.19(3) Uani 1 1 d D . . . . H59A H 0.450447 0.859854 0.999621 0.225 Uiso 1 1 calc R . . . . H59B H 0.502667 0.876092 0.966085 0.225 Uiso 1 1 calc R . . . . C937 C 0.002(2) -0.1354(17) 1.0445(16) 0.16(2) Uiso 1 1 d D . . . . H93C H -0.028513 -0.135050 1.035395 0.235 Uiso 1 1 calc GR . . . . H93D H 0.002735 -0.164172 1.061584 0.235 Uiso 1 1 calc GR . . . . H93E H 0.034806 -0.134424 1.022006 0.235 Uiso 1 1 calc GR . . . . N151 N 1.0010(15) 0.3068(11) 0.4820(13) 0.122(13) Uani 1 1 d D U . . . H151 H 0.995204 0.326550 0.463511 0.147 Uiso 1 1 calc R . . . . C947 C 0.1767(18) -0.0336(16) 1.2402(15) 0.128(18) Uani 1 1 d D . . . . H94F H 0.211056 -0.049398 1.227992 0.153 Uiso 1 1 calc R . . . . H94G H 0.171825 -0.032832 1.268410 0.153 Uiso 1 1 calc R . . . . C143 C 0.9672(16) 0.4574(18) 0.4194(16) 0.139(19) Uiso 1 1 d D . . . . H14B H 0.970586 0.427303 0.408191 0.208 Uiso 1 1 calc DGR . . . . H14C H 0.957127 0.481972 0.402076 0.208 Uiso 1 1 calc GR . . . . H14D H 0.940010 0.455472 0.445142 0.208 Uiso 1 1 calc GR . . . . N57B N 0.413(2) 0.8253(15) 0.9489(17) 0.188(19) Uani 1 1 d D U . . . H57B H 0.417431 0.801811 0.965197 0.225 Uiso 1 1 calc R . . . . C139 C 1.074(2) 0.537(2) 0.421(2) 0.17(2) Uani 1 1 d D U . . . C359 C 0.067(2) 0.221(2) 0.6013(17) 0.18(3) Uani 1 1 d D U . . . H359 H 0.095012 0.210016 0.612947 0.221 Uiso 1 1 calc R . . . . C248 C 0.4251(17) 0.0678(16) 0.6138(12) 0.15(2) Uani 1 1 d D U . . . H24A H 0.460722 0.081636 0.604868 0.175 Uiso 1 1 calc R . . . . H24B H 0.427850 0.037664 0.602034 0.175 Uiso 1 1 calc R . . . . C250 C 0.4264(11) 0.0219(10) 0.6767(11) 0.118(14) Uani 1 1 d . U . . . H250 H 0.453818 0.002054 0.662403 0.142 Uiso 1 1 calc R . . . . C249 C 0.4069(13) 0.0591(12) 0.6572(8) 0.118(14) Uani 1 1 d DG U . . . N254 N 0.3668(12) 0.0882(9) 0.6781(12) 0.118(12) Uani 1 1 d G U . . . C253 C 0.3461(11) 0.0801(11) 0.7185(12) 0.138(17) Uani 1 1 d G U . . . C252 C 0.3655(14) 0.0429(12) 0.7380(8) 0.145(16) Uani 1 1 d G U . . . H252 H 0.351358 0.037321 0.765690 0.174 Uiso 1 1 calc R . . . . C251 C 0.4057(13) 0.0138(8) 0.7171(12) 0.117(15) Uani 1 1 d G U . . . H251 H 0.418949 -0.011632 0.730488 0.140 Uiso 1 1 calc R . . . . C752 C -0.642(2) 0.2162(19) 1.3482(16) 0.15(2) Uiso 1 1 d D . . . . H75A H -0.674745 0.229063 1.343534 0.226 Uiso 1 1 calc GR . . . . H75B H -0.621835 0.241793 1.351936 0.226 Uiso 1 1 calc GR . . . . H75C H -0.651407 0.194081 1.371628 0.226 Uiso 1 1 calc GR . . . . C428 C -0.0059(12) -0.3169(12) 0.7491(11) 0.109(16) Uani 1 1 d D U . . . N464 N 0.1008(11) -0.2372(13) 0.7111(9) 0.115(13) Uani 1 1 d . U . . . C463 C 0.0809(11) -0.2111(10) 0.7432(14) 0.139(18) Uani 1 1 d G U . . . C462 C 0.0818(12) -0.2300(16) 0.7800(11) 0.139(18) Uani 1 1 d G . . . . H462 H 0.068194 -0.212150 0.801905 0.167 Uiso 1 1 calc R . . . . C461 C 0.1024(14) -0.2748(17) 0.7846(10) 0.16(3) Uani 1 1 d G . . . . H461 H 0.102974 -0.287726 0.809655 0.195 Uiso 1 1 calc R . . . . C460 C 0.1223(11) -0.3009(10) 0.7524(14) 0.13(2) Uani 1 1 d G U . . . H460 H 0.136373 -0.331584 0.755589 0.161 Uiso 1 1 calc R . . . . C459 C 0.1214(9) -0.2821(12) 0.7157(11) 0.111(17) Uani 1 1 d DG U . . . O897 O 0.1391(15) 0.1654(15) 0.9415(10) 0.120(11) Uani 1 1 d . . . . . C531 C 0.339(3) -0.163(3) 0.7197(18) 0.132(18) Uani 1 1 d D U . . . C848 C -0.056(2) 0.3786(19) 1.1925(18) 0.14(2) Uani 1 1 d D U . . . H84A H -0.093977 0.371905 1.200168 0.171 Uiso 1 1 calc R . . . . H84B H -0.053109 0.408315 1.203369 0.171 Uiso 1 1 calc R . . . . O310 O 0.5806(15) 0.2691(15) 0.6199(15) 0.182(18) Uani 1 1 d D U . . . N213 N 0.2912(17) 0.0178(15) 0.6412(13) 0.124(14) Uani 1 1 d D . . . . H213 H 0.279916 0.040024 0.626952 0.149 Uiso 1 1 calc R . . . . N701 N -0.5300(14) -0.0913(13) 1.2779(13) 0.115(12) Uani 1 1 d D U . . . H701 H -0.508935 -0.102447 1.256439 0.138 Uiso 1 1 calc R . . . . N711 N -0.4879(13) -0.1611(13) 1.1733(16) 0.132(19) Uani 1 1 d D . . . . H711 H -0.491940 -0.150909 1.196226 0.158 Uiso 1 1 calc R . . . . C527 C 0.3622(18) -0.1689(17) 0.6143(17) 0.090(9) Uani 1 1 d . U . . . N13B N 0.1409(13) 0.5068(12) 1.2086(13) 0.106(12) Uani 1 1 d . U . . . H13B H 0.130282 0.528150 1.193360 0.128 Uiso 1 1 calc R . . . . O953 O 0.213(2) 0.049(3) 1.2585(19) 0.32(4) Uani 1 1 d D U . . . C28B C 0.000(2) 0.611(3) 1.1958(12) 0.17(3) Uani 1 1 d D U . . . N20B N 0.0618(11) 0.5647(9) 1.2221(7) 0.095(11) Uani 1 1 d . . . . . C21B C 0.0198(11) 0.5969(9) 1.2286(10) 0.116(19) Uani 1 1 d DG . . . . C22B C -0.0060(9) 0.6093(8) 1.2663(11) 0.095(15) Uani 1 1 d G . . . . H22B H -0.034685 0.631325 1.270800 0.114 Uiso 1 1 calc R . . . . C23B C 0.0102(9) 0.5894(8) 1.2974(9) 0.13(2) Uani 1 1 d G . . . . C18B C 0.0522(8) 0.5571(7) 1.2908(6) 0.117(15) Uani 1 1 d G U . . . C19B C 0.0780(8) 0.5448(7) 1.2531(6) 0.105(13) Uani 1 1 d G U . . . C14B C 0.1200(9) 0.5125(8) 1.2466(8) 0.109(15) Uani 1 1 d G U . . . C15B C 0.1361(10) 0.4926(9) 1.2777(10) 0.127(16) Uani 1 1 d G U . . . H15B H 0.164836 0.470539 1.273161 0.152 Uiso 1 1 calc R . . . . C16B C 0.1103(12) 0.5049(10) 1.3153(9) 0.15(2) Uani 1 1 d G U . . . H16B H 0.121376 0.491329 1.336570 0.176 Uiso 1 1 calc R . . . . C17B C 0.0683(11) 0.5372(10) 1.3219(7) 0.101(12) Uani 1 1 d G U . . . H17B H 0.050694 0.545636 1.347646 0.121 Uiso 1 1 calc R . . . . N502 N 0.1995(13) -0.1587(16) 0.7082(11) 0.104(12) Uani 1 1 d D U . . . H502 H 0.200685 -0.152705 0.683653 0.125 Uiso 1 1 calc R . . . . S922 S -0.1440(8) 0.2578(9) 0.9666(8) 0.193(9) Uani 1 1 d D U . . . O927 O -0.0121(13) 0.1170(10) 0.9789(12) 0.114(11) Uani 1 1 d D U . . . C255 C 0.308(2) 0.1139(18) 0.738(2) 0.18(2) Uani 1 1 d D U . . . C814 C 0.0950(7) 0.4339(7) 1.1255(7) 0.093(11) Uani 1 1 d D U . . . C815 C 0.0864(8) 0.4713(7) 1.1006(9) 0.096(12) Uani 1 1 d G U . . . H815 H 0.060281 0.494669 1.110533 0.115 Uiso 1 1 calc R . . . . C816 C 0.1160(9) 0.4746(7) 1.0612(8) 0.093(11) Uani 1 1 d G U . . . H816 H 0.110163 0.500245 1.044154 0.111 Uiso 1 1 calc R . . . . C817 C 0.1542(9) 0.4405(8) 1.0467(6) 0.100(12) Uani 1 1 d G U . . . H817 H 0.174467 0.442740 1.019713 0.120 Uiso 1 1 calc R . . . . C818 C 0.1628(6) 0.4030(6) 1.0716(5) 0.127(15) Uani 1 1 d G U . . . C819 C 0.1332(6) 0.3997(6) 1.1110(5) 0.099(12) Uani 1 1 d G U . . . N820 N 0.1417(8) 0.3622(7) 1.1359(6) 0.082(8) Uani 1 1 d G U . . . C821 C 0.1799(9) 0.3281(7) 1.1214(8) 0.113(14) Uani 1 1 d DG U . . . C822 C 0.2095(8) 0.3314(7) 1.0820(8) 0.129(16) Uani 1 1 d G U . . . H822 H 0.235651 0.308026 1.072048 0.155 Uiso 1 1 calc R . . . . C823 C 0.2010(8) 0.3688(8) 1.0571(6) 0.117(13) Uani 1 1 d G U . . . N413 N -0.0408(14) -0.3025(14) 0.6231(15) 0.137(16) Uani 1 1 d D U . . . H413 H -0.054069 -0.296480 0.647767 0.164 Uiso 1 1 calc R . . . . C55B C 0.383(2) 0.8202(18) 0.9276(19) 0.135(19) Uani 1 1 d D U . . . O47A O 0.4270(18) 0.5741(17) 1.1932(17) 0.21(2) Uani 1 1 d D U . A 1 O56B O 0.3802(18) 0.8483(19) 0.9032(16) 0.19(2) Uani 1 1 d . U . . . O683 O -0.3070(14) -0.1520(15) 1.1336(15) 0.192(17) Uani 1 1 d D U . . . O352 O 0.147(3) 0.401(2) 0.549(2) 0.30(4) Uani 1 1 d . U . . . C200 C 0.1321(19) 0.1160(19) 0.5743(17) 0.150(19) Uani 1 1 d D . . . . H20C H 0.133966 0.130500 0.597513 0.179 Uiso 1 1 calc R . . . . H20D H 0.128572 0.081858 0.581707 0.179 Uiso 1 1 calc R . . . . O511 O 0.1748(10) 0.0047(11) 0.5972(11) 0.114(10) Uani 1 1 d D U . . . C757 C -0.435(3) 0.264(3) 1.240(2) 0.21(2) Uani 1 1 d D U . . . H75D H -0.451089 0.294668 1.234899 0.256 Uiso 1 1 calc R . . . . H75E H -0.435037 0.244176 1.219229 0.256 Uiso 1 1 calc R . . . . N247 N 0.3892(12) 0.0988(12) 0.6007(11) 0.091(11) Uani 1 1 d D U . . . H247 H 0.359976 0.110695 0.616364 0.109 Uiso 1 1 calc R . . . . S479 S 0.0638(9) -0.0085(8) 0.5483(10) 0.204(11) Uani 1 1 d D U . . . O481 O 0.097(3) -0.010(2) 0.5065(15) 0.29(3) Uani 1 1 d D U . . . N613 N -0.2158(14) 0.0690(13) 1.1408(11) 0.115(13) Uani 1 1 d D U . . . H613 H -0.243675 0.087274 1.149658 0.138 Uiso 1 1 calc R . . . . S722 S -0.3298(8) -0.3300(10) 1.2046(10) 0.239(12) Uani 1 1 d D U . . . O723 O -0.3268(15) -0.3497(15) 1.2428(12) 0.210(14) Uani 1 1 d D U . . . O724 O -0.2809(13) -0.3041(12) 1.1856(12) 0.210(14) Uani 1 1 d D U . . . S79A S 0.3120(10) 0.4587(8) 1.2585(9) 0.194(9) Uani 1 1 d D U . . . O81A O 0.286(2) 0.4166(15) 1.2562(16) 0.27(3) Uani 1 1 d D U . . . O82A O 0.2987(15) 0.4717(13) 1.2954(12) 0.179(15) Uani 1 1 d D U . . . S241 S 0.3829(9) 0.2415(10) 0.4558(7) 0.191(9) Uani 1 1 d D . . . . C325 C 0.4013(14) 0.3329(13) 0.7972(13) 0.110(16) Uani 1 1 d D U . . . N48 N 0.6788(14) 0.4373(15) 0.6969(14) 0.134(16) Uani 1 1 d D U . . . H48 H 0.694515 0.434653 0.671795 0.161 Uiso 1 1 calc R . . . . C56 C 0.6637(16) 0.5149(14) 0.5726(12) 0.14(2) Uani 1 1 d D U . . . O47 O 0.677(2) 0.402(2) 0.7623(16) 0.23(3) Uani 1 1 d . U . . . S79 S 0.7671(15) 0.5172(14) 0.7876(13) 0.252(17) Uani 1 1 d D . . . . O57 O 0.6471(16) 0.5383(17) 0.5494(15) 0.18(2) Uani 1 1 d D U . . . O111 O 0.8849(14) 0.6017(14) 0.6915(12) 0.139(13) Uani 1 1 d . U . . . C110 C 0.8912(16) 0.5933(15) 0.6605(18) 0.121(19) Uani 1 1 d D U . . . C930 C -0.0030(18) 0.0233(19) 1.0740(13) 0.140(19) Uani 1 1 d D U . . . C929 C 0.007(2) 0.0524(17) 1.0336(16) 0.132(17) Uani 1 1 d D U . . . H92A H 0.042896 0.065814 1.024668 0.158 Uiso 1 1 calc R . . . . H92B H 0.003963 0.032490 1.013690 0.158 Uiso 1 1 calc R . . . . O880 O -0.2173(17) 0.3396(15) 1.2859(14) 0.27(3) Uani 1 1 d D . . . . S878 S -0.2298(9) 0.3025(11) 1.2672(8) 0.243(14) Uani 1 1 d D . . . . Ca1 Ca 0.2929(4) 0.2555(4) 0.9578(4) 0.140(4) Uani 1 1 d D . . . . S159 S 0.7391(6) 0.1775(6) 0.5757(6) 0.162(7) Uani 1 1 d . U . . . Ca2 Ca -0.2459(5) 0.2877(4) 1.4208(4) 0.166(5) Uani 1 1 d D . . . . Ca0A Ca -0.3871(6) 0.1581(6) 1.3937(5) 0.210(7) Uani 1 1 d D . . . . N750 N -0.6253(17) 0.1457(19) 1.3203(16) 0.164(17) Uani 1 1 d D U . . . H750 H -0.614328 0.128675 1.338011 0.197 Uiso 1 1 calc R . . . . C751 C -0.6093(19) 0.191(2) 1.3131(15) 0.14(2) Uani 1 1 d D U . . . H751 H -0.616206 0.205675 1.288915 0.173 Uiso 1 1 calc R . . . . C144 C 1.032(3) 0.443(2) 0.4600(16) 0.19(2) Uani 1 1 d D U . . . O150 O 1.0463(19) 0.3023(15) 0.5269(14) 0.186(17) Uani 1 1 d D U . . . C551 C 0.168(3) -0.5222(14) 0.9075(14) 0.17(2) Uani 1 1 d D . . . . H55A H 0.140188 -0.524206 0.894959 0.203 Uiso 1 1 calc R . . . . H55B H 0.202116 -0.517995 0.886308 0.203 Uiso 1 1 calc R . . . . C936 C -0.0547(18) -0.104(2) 1.0991(16) 0.17(2) Uiso 1 1 d D . . . . H93F H -0.073214 -0.075175 1.109036 0.252 Uiso 1 1 calc GR . . . . H93G H -0.048827 -0.124438 1.120780 0.252 Uiso 1 1 calc GR . . . . H93H H -0.076144 -0.120149 1.087055 0.252 Uiso 1 1 calc GR . . . . C355 C 0.008(2) 0.365(2) 0.6176(19) 0.17(2) Uiso 1 1 d . . . . . H35A H 0.000080 0.393731 0.603337 0.260 Uiso 1 1 calc GR . . . . H35B H -0.002086 0.369442 0.645583 0.260 Uiso 1 1 calc GR . . . . H35C H -0.011195 0.338944 0.613688 0.260 Uiso 1 1 calc GR . . . . N311 N 0.508(2) 0.2749(13) 0.6767(16) 0.147(19) Uani 1 1 d D . . . . H311 H 0.475548 0.286263 0.686222 0.177 Uiso 1 1 calc R . . . . N146 N 1.040(2) 0.396(2) 0.456(2) 0.24(3) Uani 1 1 d D U . . . H146 H 1.023030 0.386936 0.440885 0.285 Uiso 1 1 calc R . . . . N133 N 1.0126(16) 0.6112(15) 0.4397(14) 0.142(15) Uani 1 1 d D U . . . H133 H 1.000012 0.616257 0.419881 0.170 Uiso 1 1 calc R . . . . C131 C 0.9794(19) 0.6261(13) 0.4731(17) 0.126(18) Uani 1 1 d D U . . . C130 C 0.9297(19) 0.6544(18) 0.4699(15) 0.141(17) Uani 1 1 d D U . . . H13E H 0.941654 0.682180 0.451067 0.170 Uiso 1 1 calc R . . . . H13F H 0.909710 0.634798 0.458682 0.170 Uiso 1 1 calc R . . . . N552 N 0.1706(16) -0.5663(12) 0.9297(12) 0.141(14) Uiso 1 1 d D . . . . H55C H 0.180031 -0.589472 0.913258 0.169 Uiso 1 1 calc GR . . . . H55D H 0.138293 -0.572388 0.947611 0.169 Uiso 1 1 calc GR . . . . H55E H 0.195028 -0.564786 0.942249 0.169 Uiso 1 1 calc GR . . . . O749 O -0.6459(14) 0.1444(14) 1.2721(14) 0.158(14) Uani 1 1 d D U . . . O696 O -0.338(2) -0.186(2) 1.366(2) 0.35(4) Uani 1 1 d D U . . . N34B N 0.0230(12) 0.6397(13) 1.0609(11) 0.098(10) Uani 1 1 d D U . . . H34L H 0.006618 0.665596 1.069856 0.118 Uiso 1 1 calc R . . . . C315 C 0.5556(11) 0.1877(8) 0.7625(11) 0.167(19) Uani 1 1 d . U . . . H315 H 0.563507 0.167684 0.782584 0.200 Uiso 1 1 calc R . . . . C314 C 0.5820(10) 0.1815(10) 0.7235(12) 0.161(19) Uani 1 1 d G U . . . H314 H 0.608028 0.157138 0.716810 0.193 Uiso 1 1 calc R . . . . C313 C 0.5704(11) 0.2108(11) 0.6942(9) 0.148(17) Uani 1 1 d G U . . . H313 H 0.588521 0.206519 0.667453 0.178 Uiso 1 1 calc R . . . . C312 C 0.5324(11) 0.2464(10) 0.7039(7) 0.130(14) Uani 1 1 d DG U . . . C317 C 0.5060(8) 0.2527(7) 0.7430(7) 0.152(17) Uani 1 1 d G U . . . C316 C 0.5176(9) 0.2233(7) 0.7723(8) 0.153(17) Uani 1 1 d G U . . . C2B C 0.4911(12) 0.2296(10) 0.8114(8) 0.140(16) Uani 1 1 d G U . . . C320 C 0.4531(12) 0.2652(11) 0.8211(8) 0.18(2) Uani 1 1 d G U . . . H320 H 0.435003 0.269472 0.847825 0.216 Uiso 1 1 calc R . . . . C319 C 0.4415(9) 0.2945(9) 0.7918(10) 0.126(14) Uani 1 1 d DG U . . . N318 N 0.4679(9) 0.2883(8) 0.7527(9) 0.120(12) Uani 1 1 d G U . . . O145 O 1.0279(14) 0.4602(11) 0.4919(14) 0.152(14) Uani 1 1 d D U . . . O501 O 0.2246(13) -0.2146(12) 0.7488(13) 0.127(13) Uani 1 1 d . U . . . C1A C 0.511(2) 0.801(2) 1.0237(14) 0.23(3) Uani 1 1 d D U . . . H1AA H 0.534299 0.826907 1.023085 0.272 Uiso 1 1 calc R . . . . H1AB H 0.477147 0.803740 1.044683 0.272 Uiso 1 1 calc R . . . . C500 C 0.2205(15) -0.1997(16) 0.719(2) 0.124(19) Uani 1 1 d D U . . . C149 C 1.0351(18) 0.3173(19) 0.4982(14) 0.19(3) Uani 1 1 d D U . . . C147 C 1.068(3) 0.356(2) 0.471(2) 0.230 Uiso 1 1 d D U . . . H147 H 1.073871 0.373069 0.491901 0.276 Uiso 1 1 calc R . . . . O2X O -0.1852(11) 0.3083(13) 1.3582(9) 0.157(14) Uani 1 1 d D . . . . N874 N -0.0775(7) 0.2534(7) 1.1776(6) 0.090(9) Uani 1 1 d . U . . . C875 C -0.1136(9) 0.2836(8) 1.1663(6) 0.099(12) Uani 1 1 d G U . . . C876 C -0.1608(8) 0.2960(8) 1.1939(7) 0.124(14) Uani 1 1 d DG U . . . H876 H -0.185405 0.316670 1.186222 0.148 Uiso 1 1 calc R . . . . C877 C -0.1719(7) 0.2783(8) 1.2328(7) 0.20(3) Uani 1 1 d DG U . . . C872 C -0.1358(6) 0.2481(6) 1.2441(6) 0.133(15) Uani 1 1 d DG U . . . C873 C -0.0887(6) 0.2356(6) 1.2165(6) 0.101(12) Uani 1 1 d G U . . . C868 C -0.0526(7) 0.2055(7) 1.2277(8) 0.113(14) Uani 1 1 d DG U . . . C869 C -0.0637(10) 0.1877(8) 1.2666(9) 0.140(17) Uani 1 1 d G U . . . H869 H -0.039090 0.167091 1.274319 0.168 Uiso 1 1 calc R . . . . C870 C -0.1109(11) 0.2002(9) 1.2942(7) 0.16(2) Uani 1 1 d G U . . . H870 H -0.118544 0.188083 1.320779 0.197 Uiso 1 1 calc R . . . . C871 C -0.1470(9) 0.2304(9) 1.2829(6) 0.144(16) Uani 1 1 d G U . . . H871 H -0.179245 0.238913 1.301803 0.173 Uiso 1 1 calc R . . . . C342 C 0.211(3) 0.4305(17) 0.649(2) 0.18(3) Uani 1 1 d D U . . . O14X O 0.3701(12) 0.2033(13) 0.9372(12) 0.172(15) Uani 1 1 d D . . . . C345 C 0.1794(16) 0.4289(16) 0.5944(18) 0.126(19) Uani 1 1 d D U . . . H345 H 0.214820 0.412942 0.585002 0.151 Uiso 1 1 calc R . . . . N740 N -0.6534(15) -0.0646(14) 1.3791(11) 0.130(13) Uani 1 1 d D U . . . H740 H -0.622685 -0.079246 1.376168 0.156 Uiso 1 1 calc R . . . . S25 S 0.6151(7) 0.4316(8) 0.4874(7) 0.158(7) Uani 1 1 d D U . . . S441 S -0.1377(11) -0.0828(10) 0.7739(10) 0.40(3) Uani 1 1 d D . . . . O612 O -0.1562(13) 0.0489(15) 1.0837(12) 0.161(15) Uani 1 1 d D U . . . C737 C -0.782(2) -0.237(2) 1.4421(13) 0.18(2) Uiso 1 1 d D U . . . H73A H -0.815460 -0.219571 1.451565 0.263 Uiso 1 1 calc DGR . . . . H73B H -0.765184 -0.241745 1.462630 0.263 Uiso 1 1 calc GR . . . . H73C H -0.789506 -0.268079 1.435491 0.263 Uiso 1 1 calc GR . . . . O80 O 0.728(3) 0.551(3) 0.798(2) 0.27(3) Uani 1 1 d . U . . . O246 O 0.4411(13) 0.0866(12) 0.5374(10) 0.125(11) Uani 1 1 d D U . . . N344 N 0.1694(14) 0.4349(13) 0.6344(15) 0.119(14) Uani 1 1 d D U . . . H344 H 0.137204 0.441414 0.649449 0.143 Uiso 1 1 calc R . . . . C58B C 0.440(2) 0.8706(16) 0.9462(17) 0.16(2) Uani 1 1 d D U . . . H58B H 0.418340 0.899930 0.951450 0.193 Uiso 1 1 calc R . . . . C811 C 0.042(2) 0.4562(18) 1.1892(15) 0.086(14) Uani 1 1 d . U . . . O51B O 0.2512(12) 0.8197(10) 0.9676(11) 0.108(10) Uani 1 1 d . U . . . O84 O 0.6802(14) 0.5935(14) 0.6852(13) 0.160(15) Uani 1 1 d D U . . . C50B C 0.2555(19) 0.807(2) 0.9377(17) 0.129(18) Uani 1 1 d D U . . . C49B C 0.201(3) 0.8532(18) 0.8925(19) 0.18(2) Uani 1 1 d D U . . . H49A H 0.212817 0.847127 0.864534 0.213 Uiso 1 1 calc R . . . . H49B H 0.162492 0.858492 0.900849 0.213 Uiso 1 1 calc R . . . . O846 O -0.0769(17) 0.3472(15) 1.2742(13) 0.151(16) Uani 1 1 d . U . . . C49A C 0.3473(17) 0.6337(16) 1.2263(16) 0.15(2) Uani 1 1 d D . . . . H49C H 0.374591 0.630989 1.239635 0.182 Uiso 1 1 calc R . . . . H49D H 0.326470 0.604663 1.234222 0.182 Uiso 1 1 calc R . . . . O13X O 0.3475(17) 0.3154(13) 0.9159(13) 0.199(19) Uani 1 1 d D . . . . O140 O 1.1146(18) 0.523(2) 0.4141(16) 0.22(2) Uani 1 1 d . U . . . C100 C 0.879(2) 0.551(3) 0.5030(15) 0.16(3) Uani 1 1 d D U . . . N141 N 1.0278(17) 0.5196(14) 0.4268(13) 0.132(15) Uani 1 1 d D U . . . H141 H 0.999720 0.538320 0.432918 0.158 Uiso 1 1 calc R . . . . O81 O 0.821(3) 0.520(2) 0.7910(17) 0.26(3) Uani 1 1 d . U . . . N918 N -0.1047(8) 0.1630(7) 1.0620(9) 0.136(8) Uani 1 1 d . . . . . C919 C -0.0785(8) 0.1578(7) 1.0227(10) 0.136(8) Uani 1 1 d G . . . . C920 C -0.0913(7) 0.1872(8) 0.9939(8) 0.136(8) Uani 1 1 d DG . . . . H920 H -0.073381 0.183640 0.967074 0.164 Uiso 1 1 calc R . . . . C921 C -0.1302(7) 0.2220(7) 1.0045(7) 0.136(8) Uani 1 1 d G . . . . C916 C -0.1564(6) 0.2272(6) 1.0437(7) 0.136(8) Uani 1 1 d DG . . . . C917 C -0.1437(7) 0.1977(6) 1.0725(7) 0.136(8) Uani 1 1 d G . . . . C912 C -0.1699(9) 0.2030(9) 1.1118(7) 0.136(8) Uani 1 1 d DG . . . . C913 C -0.2088(9) 0.2377(10) 1.1223(7) 0.136(8) Uani 1 1 d G . . . . H913 H -0.226718 0.241306 1.149174 0.164 Uiso 1 1 calc R . . . . C914 C -0.2216(8) 0.2672(8) 1.0936(8) 0.136(8) Uani 1 1 d G . . . . H914 H -0.248200 0.290909 1.100773 0.164 Uiso 1 1 calc R . . . . C915 C -0.1954(7) 0.2619(6) 1.0543(8) 0.136(8) Uani 1 1 d G . . . . H915 H -0.204106 0.282065 1.034635 0.164 Uiso 1 1 calc R . . . . N647 N -0.306(2) 0.014(2) 1.1093(15) 0.23(3) Uani 1 1 d D U . . . H647 H -0.318185 0.016716 1.134643 0.276 Uiso 1 1 calc R . . . . C645 C -0.3324(14) 0.0373(12) 1.0851(15) 0.19(4) Uani 1 1 d D . . . . O12B O 0.1981(15) 0.4373(15) 1.2086(13) 0.163(15) Uani 1 1 d . U . . . O710 O -0.5184(16) -0.1497(16) 1.1190(16) 0.171(19) Uani 1 1 d . . . . . C411 C -0.0643(14) -0.2762(13) 0.5998(13) 0.14(2) Uani 1 1 d D U . . . C103 C 0.9372(19) 0.5156(16) 0.5412(16) 0.117(14) Uani 1 1 d . U . . . H10A H 0.933356 0.482326 0.537818 0.141 Uiso 1 1 calc R . . . . H10B H 0.968415 0.527566 0.519617 0.141 Uiso 1 1 calc R . . . . N364 N -0.004(2) 0.202(2) 0.6685(17) 0.220 Uiso 1 1 d D . . . . C611 C -0.1957(16) 0.0734(17) 1.1016(13) 0.117(16) Uani 1 1 d D U . . . O244 O 0.3461(18) 0.235(2) 0.4344(15) 0.34(5) Uani 1 1 d D . . . . C64A C 0.2852(9) 0.6606(9) 1.0654(11) 0.111(14) Uani 1 1 d . U . . . C63A C 0.2784(12) 0.6772(14) 1.0299(9) 0.16(2) Uani 1 1 d G U . . . H63A H 0.291541 0.659405 1.007892 0.193 Uiso 1 1 calc R . . . . C62A C 0.2523(13) 0.7199(15) 1.0265(9) 0.132(17) Uani 1 1 d G U . . . H62A H 0.247664 0.731232 1.002195 0.159 Uiso 1 1 calc R . . . . C61A C 0.2331(11) 0.7459(10) 1.0586(13) 0.153(19) Uani 1 1 d G U . . . H61A H 0.215288 0.775104 1.056331 0.184 Uiso 1 1 calc R . . . . C60A C 0.2399(10) 0.7293(12) 1.0942(10) 0.113(15) Uani 1 1 d G U . . . N65A N 0.2660(10) 0.6867(12) 1.0976(8) 0.111(12) Uani 1 1 d G U . . . O924 O -0.1122(17) 0.2461(17) 0.9286(12) 0.23(2) Uani 1 1 d D U . . . O456 O 0.1796(16) -0.3293(15) 0.6028(13) 0.161(15) Uani 1 1 d D U . . . C66A C 0.312(2) 0.616(3) 1.075(2) 0.15(2) Uani 1 1 d . U . . . O13 O 0.5136(14) 0.4079(15) 0.7211(12) 0.166(15) Uani 1 1 d D U . . . O829 O 0.2205(14) 0.2653(11) 1.1545(13) 0.152(14) Uani 1 1 d D U . . . C59 C 0.732(2) 0.484(3) 0.5213(17) 0.23(4) Uani 1 1 d D U . . . H59E H 0.741317 0.514127 0.505398 0.277 Uiso 1 1 calc R . . . . H59F H 0.708841 0.466482 0.511169 0.277 Uiso 1 1 calc R . . . . C262 C 0.2349(14) 0.2983(10) 0.6518(10) 0.127(8) Uani 1 1 d . . . . . H262 H 0.231266 0.322680 0.633055 0.152 Uiso 1 1 calc R . . . . C261 C 0.1943(10) 0.2901(10) 0.6870(11) 0.127(8) Uani 1 1 d G . . . . H261 H 0.162844 0.308940 0.692157 0.152 Uiso 1 1 calc R . . . . C260 C 0.1996(11) 0.2544(12) 0.7144(8) 0.127(8) Uani 1 1 d G . . . . H260 H 0.171869 0.248784 0.738434 0.152 Uiso 1 1 calc R . . . . C259 C 0.2457(13) 0.2268(9) 0.7068(9) 0.127(8) Uani 1 1 d DG U . . . N264 N 0.2863(9) 0.2350(10) 0.6717(11) 0.127(8) Uani 1 1 d G . . . . C263 C 0.2809(11) 0.2707(12) 0.6442(8) 0.127(8) Uani 1 1 d G . . . . C828 C 0.1810(18) 0.2899(10) 1.1541(12) 0.110(15) Uani 1 1 d D U . . . C2A C 0.5385(17) 0.7531(17) 1.0284(19) 0.20(3) Uani 1 1 d D U . . . N48A N 0.3740(16) 0.6355(14) 1.1845(14) 0.119(14) Uani 1 1 d D U . . . H48A H 0.364905 0.655972 1.167843 0.143 Uiso 1 1 calc R . . . . N630 N -0.3787(14) 0.0990(12) 1.2143(12) 0.108(12) Uani 1 1 d D U . . . H630 H -0.354771 0.082732 1.197446 0.130 Uiso 1 1 calc R . . . . C699 C -0.5131(14) -0.0985(14) 1.3081(16) 0.089(14) Uani 1 1 d D U . . . C734 C -0.7442(17) -0.1574(15) 1.4083(14) 0.134(18) Uiso 1 1 d D U . . . H73D H -0.742672 -0.150968 1.434260 0.161 Uiso 1 1 calc R . . . . H73E H -0.776408 -0.141843 1.404332 0.161 Uiso 1 1 calc R . . . . O12X O -0.3767(12) 0.1763(12) 1.3214(7) 0.133(11) Uani 1 1 d D . . . . O764 O -0.4218(12) 0.2926(13) 1.4295(11) 0.162(13) Uiso 1 1 d D . . . . C5 C 0.6894(16) 0.2571(15) 0.7008(14) 0.14(2) Uani 1 1 d D . . . . H5A H 0.724185 0.269631 0.698799 0.167 Uiso 1 1 calc R . . . . H5B H 0.688220 0.224818 0.713512 0.167 Uiso 1 1 calc R . . . . O427 O 0.1583(14) -0.4410(14) 0.6490(13) 0.178(15) Uani 1 1 d D U . . . C694 C -0.4021(13) -0.1755(11) 1.3254(9) 0.183(11) Uani 1 1 d . U . . . C693 C -0.4478(11) -0.1476(12) 1.3322(11) 0.183(11) Uani 1 1 d G U . . . H693 H -0.469976 -0.144343 1.358194 0.219 Uiso 1 1 calc R . . . . C692 C -0.4611(10) -0.1246(10) 1.3008(14) 0.183(11) Uani 1 1 d DG U . . . N691 N -0.4288(11) -0.1294(9) 1.2627(13) 0.183(11) Uani 1 1 d G U . . . C690 C -0.3831(10) -0.1573(7) 1.2560(10) 0.183(11) Uani 1 1 d G U . . . C689 C -0.3697(9) -0.1804(7) 1.2873(9) 0.183(11) Uani 1 1 d G U . . . C688 C -0.3240(11) -0.2083(9) 1.2806(12) 0.183(11) Uani 1 1 d G U . . . H688 H -0.314950 -0.224055 1.302027 0.219 Uiso 1 1 calc R . . . . C687 C -0.2917(10) -0.2131(11) 1.2425(14) 0.183(11) Uani 1 1 d G U . . . H687 H -0.260422 -0.232176 1.237920 0.219 Uiso 1 1 calc R . . . . C686 C -0.3050(12) -0.1900(13) 1.2112(11) 0.183(11) Uani 1 1 d G U . . . H686 H -0.282829 -0.193317 1.185160 0.219 Uiso 1 1 calc R . . . . C685 C -0.3507(14) -0.1621(11) 1.2179(9) 0.183(11) Uani 1 1 d DG U . . . C756 C -0.470(3) 0.241(2) 1.2795(15) 0.14(2) Uani 1 1 d D U . . . H756 H -0.449454 0.213428 1.287120 0.173 Uiso 1 1 calc R . . . . O526 O 0.3562(18) -0.1840(14) 0.4512(13) 0.164(15) Uani 1 1 d . . . . . C665 C -0.5034(18) 0.0248(17) 1.2276(12) 0.16(3) Uani 1 1 d D U . . . C961 C 0.282(3) 0.246(2) 1.247(2) 0.18(2) Uani 1 1 d . U . . . H96A H 0.303937 0.230808 1.262103 0.219 Uiso 1 1 calc R . . . . H96B H 0.244121 0.237907 1.260999 0.219 Uiso 1 1 calc R . . . . N546 N 0.2004(15) -0.3461(14) 0.8656(13) 0.123(14) Uani 1 1 d D U . . . H546 H 0.222889 -0.370067 0.862202 0.147 Uiso 1 1 calc R . . . . C536 C 0.3904(13) -0.1167(12) 0.7891(12) 0.102(13) Uiso 1 1 d D . . . . H536 H 0.397004 -0.115425 0.760230 0.122 Uiso 1 1 calc R . . . . O280 O 0.6169(14) 0.1093(18) 0.5704(12) 0.154(15) Uani 1 1 d . . . . . C949 C 0.119(2) -0.1088(19) 1.2586(16) 0.149(15) Uani 1 1 d D . . . . H94H H 0.100161 -0.104038 1.286345 0.179 Uiso 1 1 calc R . . . . H94I H 0.153109 -0.125679 1.257591 0.179 Uiso 1 1 calc R . . . . C952 C 0.2200(17) 0.0484(14) 1.2239(19) 0.19(3) Uani 1 1 d D U . . . O5X O -0.2924(10) 0.2772(10) 1.3758(9) 0.135(12) Uani 1 1 d D . . . . C741 C -0.6616(16) -0.0123(16) 1.3819(14) 0.114(14) Uani 1 1 d D U . . . H741 H -0.693146 -0.004784 1.404505 0.137 Uiso 1 1 calc R . . . . O765 O -0.3924(14) 0.2452(10) 1.3835(12) 0.180(17) Uani 1 1 d D . . . . O627 O -0.2984(14) 0.0304(13) 1.3535(11) 0.148(13) Uani 1 1 d D . . . . O363 O -0.0266(12) 0.2068(10) 0.6206(10) 0.122(10) Uiso 1 1 d D . . . . S123 S 0.6888(12) 0.7753(12) 0.6108(11) 0.30(2) Uani 1 1 d D U . . . O900 O 0.0850(11) 0.0965(10) 1.0782(10) 0.118(10) Uani 1 1 d . U . . . N901 N 0.0115(12) 0.1297(10) 1.1214(11) 0.072(9) Uani 1 1 d D U . . . H901 H -0.010168 0.154278 1.125489 0.086 Uiso 1 1 calc R . . . . C658 C -0.3722(17) -0.0443(15) 1.2817(14) 0.135(18) Uani 1 1 d D U . . . H65A H -0.384394 -0.077009 1.286213 0.162 Uiso 1 1 calc R . . . . H65B H -0.351643 -0.040438 1.299660 0.162 Uiso 1 1 calc R . . . . C640 C -0.4487(10) 0.1200(10) 1.1090(7) 0.143(19) Uani 1 1 d . U . . . C639 C -0.4074(10) 0.0921(10) 1.0880(6) 0.114(14) Uani 1 1 d G U . . . H639 H -0.404181 0.086648 1.061888 0.137 Uiso 1 1 calc R . . . . C638 C -0.3706(9) 0.0722(9) 1.1052(8) 0.104(14) Uani 1 1 d DG U . . . N637 N -0.3753(7) 0.0801(8) 1.1434(8) 0.140(13) Uani 1 1 d G U . . . C636 C -0.4167(7) 0.1081(6) 1.1644(6) 0.111(13) Uani 1 1 d G U . . . C635 C -0.4534(7) 0.1280(7) 1.1472(6) 0.124(14) Uani 1 1 d G U . . . C634 C -0.4948(9) 0.1560(9) 1.1682(8) 0.153(19) Uani 1 1 d G U . . . H634 H -0.519853 0.169609 1.156399 0.183 Uiso 1 1 calc R . . . . C633 C -0.4994(10) 0.1640(9) 1.2064(8) 0.125(16) Uani 1 1 d G U . . . H633 H -0.527684 0.183055 1.220720 0.150 Uiso 1 1 calc R . . . . C632 C -0.4627(11) 0.1440(9) 1.2236(6) 0.120(15) Uani 1 1 d G U . . . H632 H -0.465867 0.149464 1.249720 0.145 Uiso 1 1 calc R . . . . C631 C -0.4213(10) 0.1161(9) 1.2026(6) 0.097(12) Uani 1 1 d G U . . . C747 C -0.745(2) 0.103(2) 1.328(2) 0.20(3) Uiso 1 1 d D . . . . C909 C -0.1711(16) 0.1624(12) 1.1765(13) 0.093(16) Uani 1 1 d D . . . . C302 C 0.3643(18) 0.3596(19) 0.6567(15) 0.134(13) Uani 1 1 d D U . . . H30A H 0.367688 0.390970 0.664709 0.161 Uiso 1 1 calc R . . . . H30B H 0.334647 0.360724 0.645697 0.161 Uiso 1 1 calc R . . . . O82 O 0.7411(17) 0.4769(18) 0.8069(15) 0.19(2) Uani 1 1 d . U . . . O559 O -0.0051(11) -0.4074(12) 0.9042(13) 0.130(13) Uani 1 1 d . U . . . C963 C 0.355(3) 0.237(4) 1.179(3) 0.26(5) Uiso 1 1 d D . . . . O626 O -0.2358(14) -0.0401(17) 1.3186(14) 0.174(16) Uani 1 1 d . . . . . C54B C 0.385(3) 0.747(2) 0.911(2) 0.22(3) Uiso 1 1 d D U . . . H54H H 0.368844 0.716209 0.912153 0.327 Uiso 1 1 calc GR . . . . H54I H 0.415246 0.742213 0.920613 0.327 Uiso 1 1 calc GR . . . . H54J H 0.397433 0.759648 0.883168 0.327 Uiso 1 1 calc GR . . . . O646 O -0.3188(16) 0.0275(18) 1.0516(12) 0.162(18) Uani 1 1 d D . . . . O524 O 0.419(2) -0.1194(18) 0.4425(17) 0.21(2) Uani 1 1 d . . . . . C600 C -0.3523(19) 0.2187(16) 1.2122(18) 0.148(18) Uani 1 1 d D U . . . H60A H -0.315621 0.212030 1.212475 0.178 Uiso 1 1 calc R . . . . H60B H -0.374093 0.192180 1.227631 0.178 Uiso 1 1 calc R . . . . C543 C 0.2524(16) -0.3348(14) 0.7774(12) 0.096(12) Uiso 1 1 d D . . . . H54A H 0.222679 -0.320032 0.769847 0.144 Uiso 1 1 calc GR . . . . H54B H 0.243852 -0.367191 0.788034 0.144 Uiso 1 1 calc GR . . . . H54C H 0.284185 -0.334446 0.754398 0.144 Uiso 1 1 calc GR . . . . N959 N 0.3083(14) 0.1792(15) 1.2086(13) 0.122(13) Uani 1 1 d D U . . . H959 H 0.328088 0.168607 1.223126 0.146 Uiso 1 1 calc R . . . . C550 C 0.156(2) -0.4779(13) 0.9299(13) 0.15(2) Uani 1 1 d D U . . . H55F H 0.186109 -0.472602 0.939732 0.181 Uiso 1 1 calc R . . . . H55G H 0.123857 -0.482250 0.952712 0.181 Uiso 1 1 calc R . . . . C604 C -0.327(2) 0.201(2) 1.097(2) 0.168(19) Uani 1 1 d . U . . . H60C H -0.362332 0.192432 1.096123 0.202 Uiso 1 1 calc R . . . . H60D H -0.318146 0.232906 1.083654 0.202 Uiso 1 1 calc R . . . . O497 O 0.3581(12) -0.3295(13) 0.6813(12) 0.127(13) Uani 1 1 d D U . . . C337 C 0.2789(19) 0.494(2) 0.6917(17) 0.13(2) Uani 1 1 d D U . . . O41B O 0.0521(15) 0.7021(11) 0.9684(12) 0.130(12) Uani 1 1 d . . . . . C957 C 0.2908(15) 0.1483(16) 1.1924(14) 0.128(16) Uani 1 1 d D U . . . N203 N 0.2202(14) 0.0899(13) 0.5475(12) 0.115(13) Uani 1 1 d D U . . . H203 H 0.212470 0.071298 0.569296 0.138 Uiso 1 1 calc R . . . . O700 O -0.5364(13) -0.0910(13) 1.3363(12) 0.122(12) Uani 1 1 d . U . . . C556 C 0.014(2) -0.329(2) 0.876(2) 0.19(2) Uani 1 1 d D . . . . H556 H 0.027261 -0.317666 0.848013 0.223 Uiso 1 1 calc R . . . . N47B N 0.1653(16) 0.7937(17) 0.9442(15) 0.151(18) Uani 1 1 d D U . . . H47B H 0.137139 0.811930 0.946068 0.181 Uiso 1 1 calc R . . . . C721 C -0.3818(10) -0.2889(9) 1.2080(10) 0.155(9) Uani 1 1 d . U . . . C720 C -0.4096(12) -0.2837(11) 1.2470(9) 0.155(9) Uani 1 1 d G U . . . H720 H -0.400935 -0.303014 1.267089 0.187 Uiso 1 1 calc R . . . . C719 C -0.4501(11) -0.2502(11) 1.2567(8) 0.155(9) Uani 1 1 d G U . . . N718 N -0.4628(9) -0.2219(10) 1.2273(9) 0.155(9) Uani 1 1 d G U . . . C717 C -0.4350(7) -0.2271(7) 1.1882(8) 0.155(9) Uani 1 1 d G U . . . C716 C -0.3945(7) -0.2606(7) 1.1786(8) 0.155(9) Uani 1 1 d G U . . . C715 C -0.3667(9) -0.2658(10) 1.1396(9) 0.155(9) Uani 1 1 d G U . . . H715 H -0.338960 -0.288693 1.132960 0.187 Uiso 1 1 calc R . . . . C714 C -0.3794(12) -0.2375(12) 1.1102(8) 0.155(9) Uani 1 1 d G U . . . H714 H -0.360334 -0.241046 1.083495 0.187 Uiso 1 1 calc R . . . . C713 C -0.4199(13) -0.2040(11) 1.1198(9) 0.155(9) Uani 1 1 d G U . . . H713 H -0.428554 -0.184627 1.099744 0.187 Uiso 1 1 calc R . . . . C712 C -0.4477(11) -0.1988(9) 1.1589(10) 0.155(9) Uani 1 1 d DG U . . . O642 O -0.463(2) 0.139(2) 1.042(2) 0.22(2) Uani 1 1 d . . . . . C804 C 0.088(2) 0.3644(15) 1.2911(16) 0.120(18) Uani 1 1 d . . . . . H80A H 0.072602 0.333489 1.292126 0.143 Uiso 1 1 calc R . . . . H80B H 0.090645 0.368068 1.317336 0.143 Uiso 1 1 calc R . . . . C136 C 1.090(3) 0.6739(18) 0.4027(18) 0.192(19) Uiso 1 1 d D . . . . H136 H 1.050902 0.679559 0.406844 0.231 Uiso 1 1 calc R . . . . O202 O 0.2013(17) 0.1535(17) 0.5145(15) 0.189(19) Uani 1 1 d D . . . . C360 C 0.077(2) 0.2012(16) 0.5626(18) 0.123(19) Uani 1 1 d D . . . . H36A H 0.110706 0.212873 0.544360 0.148 Uiso 1 1 calc R . . . . H36B H 0.048311 0.212702 0.551446 0.148 Uiso 1 1 calc R . . . . C468 C 0.0583(8) -0.1063(8) 0.6798(7) 0.111(8) Uani 1 1 d . U . . . C469 C 0.0227(9) -0.0742(10) 0.7013(7) 0.136(14) Uani 1 1 d G U . . . H469 H 0.010134 -0.078929 0.729019 0.163 Uiso 1 1 calc R . . . . C470 C 0.0057(8) -0.0352(9) 0.6821(9) 0.111(8) Uani 1 1 d G U . . . H470 H -0.018623 -0.013271 0.696786 0.134 Uiso 1 1 calc R . . . . C471 C 0.0241(7) -0.0283(6) 0.6415(9) 0.111(8) Uani 1 1 d G U . . . H471 H 0.012429 -0.001633 0.628437 0.134 Uiso 1 1 calc R . . . . C472 C 0.0596(6) -0.0604(6) 0.6201(7) 0.130(14) Uani 1 1 d G U . . . C473 C 0.0767(6) -0.0994(6) 0.6392(7) 0.114(12) Uani 1 1 d G U . . . N475 N 0.1122(7) -0.1315(7) 0.6178(9) 0.114(11) Uani 1 1 d G U . . . C476 C 0.1307(9) -0.1246(10) 0.5772(9) 0.136(17) Uani 1 1 d G U . . . C477 C 0.1136(9) -0.0856(11) 0.5580(7) 0.136(16) Uani 1 1 d G U . . . H477 H 0.126213 -0.080833 0.530263 0.164 Uiso 1 1 calc R . . . . C478 C 0.0781(9) -0.0535(8) 0.5795(7) 0.123(13) Uani 1 1 d G U . . . N908 N -0.0853(11) 0.1271(9) 1.1707(7) 0.087(9) Uani 1 1 d . U . . . C907 C -0.1348(10) 0.1377(9) 1.1964(10) 0.139(18) Uani 1 1 d DG U . . . C906 C -0.1481(9) 0.1211(11) 1.2356(9) 0.124(16) Uani 1 1 d G U . . . H906 H -0.181961 0.128327 1.253156 0.149 Uiso 1 1 calc R . . . . C905 C -0.1118(12) 0.0939(10) 1.2492(7) 0.124(15) Uani 1 1 d G U . . . H905 H -0.120899 0.082560 1.276047 0.149 Uiso 1 1 calc R . . . . C904 C -0.0623(11) 0.0833(9) 1.2236(9) 0.093(12) Uani 1 1 d G U . . . H904 H -0.037480 0.064708 1.232851 0.112 Uiso 1 1 calc R . . . . C903 C -0.0490(8) 0.0999(9) 1.1843(8) 0.094(12) Uani 1 1 d G U . . . O944 O 0.0983(11) 0.0366(10) 1.1803(9) 0.106(9) Uani 1 1 d D U . . . O939 O 0.0958(13) -0.0770(15) 1.1362(13) 0.171(17) Uani 1 1 d D U . . . N606 N -0.2578(13) 0.1344(12) 1.1007(8) 0.126(13) Uani 1 1 d . U . . . C607 C -0.2190(13) 0.1041(10) 1.0800(12) 0.129(15) Uani 1 1 d G U . . . C608 C -0.2071(12) 0.1047(11) 1.0397(12) 0.144(18) Uani 1 1 d G U . . . H608 H -0.180515 0.083965 1.025510 0.172 Uiso 1 1 calc R . . . . C609 C -0.2340(15) 0.1355(13) 1.0201(8) 0.132(16) Uani 1 1 d G U . . . H609 H -0.225864 0.135852 0.992535 0.158 Uiso 1 1 calc R . . . . C610 C -0.2728(14) 0.1657(11) 1.0408(12) 0.146(17) Uani 1 1 d G U . . . H610 H -0.291261 0.186813 1.027441 0.175 Uiso 1 1 calc R . . . . C605 C -0.2848(11) 0.1652(11) 1.0812(12) 0.135(15) Uani 1 1 d G U . . . N519 N 0.3069(9) -0.1211(8) 0.5887(6) 0.122(11) Uani 1 1 d . U . . . C520 C 0.3492(10) -0.1530(8) 0.5828(8) 0.090(9) Uani 1 1 d G U . . . C521 C 0.3767(9) -0.1648(8) 0.5452(9) 0.132(16) Uani 1 1 d G U . . . H521 H 0.405621 -0.186565 0.541129 0.158 Uiso 1 1 calc R . . . . C522 C 0.3619(8) -0.1446(8) 0.5136(7) 0.128(16) Uani 1 1 d G U . . . C517 C 0.3196(7) -0.1127(7) 0.5195(6) 0.097(9) Uani 1 1 d G U . . . C518 C 0.2921(6) -0.1009(6) 0.5571(6) 0.097(9) Uani 1 1 d G U . . . C513 C 0.2499(7) -0.0690(8) 0.5630(8) 0.106(12) Uani 1 1 d G U . . . C514 C 0.2351(9) -0.0488(7) 0.5314(10) 0.110(13) Uani 1 1 d G U . . . H514 H 0.206169 -0.027033 0.535467 0.132 Uiso 1 1 calc R . . . . C515 C 0.2626(11) -0.0606(8) 0.4938(9) 0.132(16) Uani 1 1 d G U . . . H515 H 0.252455 -0.046776 0.472200 0.158 Uiso 1 1 calc R . . . . C516 C 0.3049(10) -0.0925(9) 0.4879(6) 0.117(13) Uani 1 1 d G U . . . H516 H 0.323642 -0.100495 0.462187 0.140 Uiso 1 1 calc R . . . . C562 C -0.104(2) -0.418(2) 0.8281(19) 0.17(2) Uani 1 1 d D U . . . H56A H -0.129420 -0.444055 0.835677 0.208 Uiso 1 1 calc R . . . . H56B H -0.079859 -0.420202 0.801255 0.208 Uiso 1 1 calc R . . . . C558 C -0.009(3) -0.378(3) 0.8783(19) 0.19(2) Uani 1 1 d D U . . . C265 C 0.3283(16) 0.2743(18) 0.6088(17) 0.098(16) Uani 1 1 d D U . . . C258 C 0.2587(14) 0.1897(12) 0.7358(13) 0.122(12) Uani 1 1 d D U . . . H25A H 0.276277 0.204893 0.751633 0.147 Uiso 1 1 calc R . . . . H25B H 0.225259 0.176424 0.753815 0.147 Uiso 1 1 calc R . . . . C449 C 0.0658(13) -0.2295(13) 0.5629(12) 0.17(2) Uani 1 1 d D U . . . N454 N 0.0843(14) -0.2478(14) 0.5933(9) 0.158(17) Uani 1 1 d G U . . . C453 C 0.1232(16) -0.2830(14) 0.5871(12) 0.16(2) Uani 1 1 d DG U . . . C452 C 0.1436(14) -0.2999(13) 0.5504(14) 0.18(2) Uani 1 1 d G U . . . H452 H 0.170179 -0.323915 0.546169 0.216 Uiso 1 1 calc R . . . . C451 C 0.1251(16) -0.2816(15) 0.5200(10) 0.18(2) Uani 1 1 d G U . . . H451 H 0.139048 -0.293115 0.494978 0.211 Uiso 1 1 calc R . . . . C450 C 0.0862(16) -0.2464(14) 0.5263(10) 0.17(2) Uani 1 1 d DG U . . . H450 H 0.073579 -0.233884 0.505470 0.209 Uiso 1 1 calc R . . . . C445 C -0.0450(14) -0.1596(18) 0.6447(11) 0.16(3) Uani 1 1 d D U . . . N14 N 0.5795(17) 0.3818(18) 0.6722(13) 0.18(2) Uani 1 1 d D U . . . H14 H 0.608647 0.364404 0.666106 0.216 Uiso 1 1 calc R . . . . C66 C 0.8700(19) 0.4213(16) 0.5851(12) 0.129(17) Uani 1 1 d D U . . . N284 N 0.4297(12) 0.1795(12) 0.7073(11) 0.090(11) Uani 1 1 d D U . . . H284 H 0.417742 0.203114 0.694753 0.108 Uiso 1 1 calc R . . . . N10B N 0.1905(8) 0.5201(9) 1.1286(9) 0.103(7) Uani 1 1 d . U . . . C9B C 0.2041(10) 0.4796(11) 1.1480(7) 0.103(7) Uani 1 1 d G U . . . C8B C 0.2401(10) 0.4474(8) 1.1270(10) 0.103(7) Uani 1 1 d G U . . . H8B H 0.249426 0.419684 1.140264 0.124 Uiso 1 1 calc R . . . . C7B C 0.2626(8) 0.4559(9) 1.0867(10) 0.103(7) Uani 1 1 d G U . . . H7B H 0.287219 0.433889 1.072428 0.124 Uiso 1 1 calc R . . . . C6B C 0.2490(10) 0.4964(11) 1.0674(7) 0.103(7) Uani 1 1 d G U . . . H6B H 0.264322 0.502194 1.039831 0.124 Uiso 1 1 calc R . . . . C5B C 0.2129(10) 0.5286(8) 1.0883(10) 0.103(7) Uani 1 1 d G U . . . C35B C 0.0396(12) 0.6391(12) 1.0191(11) 0.084(11) Uani 1 1 d D U . . . H35G H 0.069826 0.616332 1.010196 0.101 Uiso 1 1 calc R . . . . O925 O -0.1957(14) 0.2449(14) 0.9633(16) 0.195(18) Uani 1 1 d D U . . . C943 C 0.1423(16) 0.0213(19) 1.1625(14) 0.142(19) Uani 1 1 d D U . . . S42A S 0.5091(10) 0.5269(9) 1.0466(9) 0.222(12) Uani 1 1 d D . . . . O43A O 0.5154(14) 0.4963(14) 1.0785(10) 0.186(19) Uani 1 1 d D . . . . O45A O 0.5577(14) 0.5443(14) 1.0215(14) 0.24(2) Uani 1 1 d D . . . . N403 N -0.1571(13) -0.2818(15) 0.7402(15) 0.131(14) Uani 1 1 d D U . . . H403 H -0.136590 -0.297201 0.720913 0.157 Uiso 1 1 calc R . . . . N58 N 0.7078(16) 0.4902(14) 0.5627(15) 0.129(14) Uani 1 1 d D U . . . H58 H 0.722302 0.478045 0.580347 0.155 Uiso 1 1 calc R . . . . C44B C 0.114(3) 0.777(3) 1.0379(19) 0.204 Uiso 1 1 d D . . . . H44C H 0.120839 0.810382 1.030405 0.306 Uiso 1 1 calc GR . . . . H44D H 0.144338 0.762173 1.045057 0.306 Uiso 1 1 calc DGR . . . . H44E H 0.081936 0.773009 1.060266 0.306 Uiso 1 1 calc GR . . . . C346 C 0.186(2) 0.4791(18) 0.5759(19) 0.17(2) Uani 1 1 d D U . . . H34A H 0.151825 0.496025 0.587811 0.203 Uiso 1 1 calc R . . . . H34B H 0.189278 0.478109 0.547888 0.203 Uiso 1 1 calc R . . . . N52C N 0.1685(13) 1.0139(12) 0.8849(11) 0.111(11) Uiso 1 1 d D . . . . H52A H 0.192068 1.032332 0.866040 0.133 Uiso 1 1 calc GR . . . . H52C H 0.148110 1.031862 0.903663 0.133 Uiso 1 1 calc GR . . . . H52D H 0.147470 0.999799 0.874039 0.133 Uiso 1 1 calc GR . . . . N745 N -0.6747(19) 0.0551(19) 1.3516(16) 0.157(16) Uani 1 1 d D U . . . H745 H -0.673724 0.068527 1.372145 0.189 Uiso 1 1 calc R . . . . N940 N 0.1135(12) 0.0013(12) 1.1099(11) 0.096(11) Uani 1 1 d D U . . . H940 H 0.103931 0.026215 1.097361 0.115 Uiso 1 1 calc R . . . . C333 C 0.3309(16) 0.5373(17) 0.7293(16) 0.15(2) Uani 1 1 d D U . . . H33A H 0.327528 0.523997 0.756257 0.185 Uiso 1 1 calc R . . . . H33B H 0.297729 0.555650 0.731267 0.185 Uiso 1 1 calc R . . . . N42B N 0.0843(15) 0.7069(13) 1.0206(11) 0.122(13) Uani 1 1 d D U . . . H42B H 0.088941 0.692222 1.041841 0.146 Uiso 1 1 calc R . . . . C404 C -0.182(2) -0.2381(18) 0.7317(13) 0.18(2) Uani 1 1 d D U . . . H40A H -0.170009 -0.212690 0.743199 0.217 Uiso 1 1 calc R . . . . H40B H -0.221006 -0.240346 0.743655 0.217 Uiso 1 1 calc R . . . . C405 C -0.1681(14) -0.2265(12) 0.6865(10) 0.155(19) Uani 1 1 d D U . . . N410 N -0.1269(12) -0.2534(9) 0.6641(12) 0.126(14) Uani 1 1 d G U . . . C409 C -0.1104(10) -0.2456(11) 0.6235(12) 0.116(15) Uani 1 1 d DG U . . . C408 C -0.1352(15) -0.2109(14) 0.6054(10) 0.153(18) Uani 1 1 d G U . . . H408 H -0.124001 -0.205620 0.577686 0.183 Uiso 1 1 calc R . . . . C407 C -0.1764(14) -0.1840(11) 0.6279(15) 0.19(2) Uani 1 1 d G U . . . H407 H -0.193370 -0.160320 0.615492 0.222 Uiso 1 1 calc R . . . . C406 C -0.1928(12) -0.1918(11) 0.6684(14) 0.19(2) Uani 1 1 d G U . . . H406 H -0.221011 -0.173392 0.683780 0.224 Uiso 1 1 calc R . . . . S321 S 0.5076(11) 0.1948(9) 0.8512(8) 0.215(11) Uani 1 1 d D U . . . C729 C -0.5680(16) -0.2110(15) 1.3389(13) 0.117(12) Uani 1 1 d D U . . . H72B H -0.549289 -0.198657 1.355358 0.140 Uiso 1 1 calc R . . . . H72C H -0.580494 -0.242720 1.350347 0.140 Uiso 1 1 calc R . . . . C553 C 0.108(2) -0.3527(15) 0.8751(16) 0.200 Uiso 1 1 d D . . . . O525 O 0.4437(17) -0.1894(13) 0.4701(12) 0.162(15) Uani 1 1 d . . . . . C83 C 0.7179(13) 0.5790(10) 0.6584(13) 0.15(2) Uani 1 1 d D U . . . O30 O 0.7633(14) 0.3316(14) 0.5336(12) 0.147(14) Uani 1 1 d D U . . . C12 C 0.5538(17) 0.3818(14) 0.7108(15) 0.21(3) Uani 1 1 d D U . . . C530 C 0.366(2) -0.166(2) 0.6764(17) 0.126(14) Uani 1 1 d D U . . . H53F H 0.398126 -0.146703 0.670214 0.152 Uiso 1 1 calc R . . . . H53G H 0.379356 -0.198726 0.674109 0.152 Uiso 1 1 calc R . . . . O322 O 0.4742(14) 0.2117(16) 0.8841(14) 0.213(17) Uani 1 1 d D . . . . C510 C 0.1888(18) -0.0271(18) 0.6153(10) 0.108(8) Uani 1 1 d D U . . . C46 C 0.6936(13) 0.4084(13) 0.7229(17) 0.131(17) Uani 1 1 d D U . . . N119 N 0.8329(7) 0.6743(8) 0.5838(9) 0.156(9) Uani 1 1 d . U . . . C120 C 0.8193(10) 0.7008(10) 0.5540(8) 0.156(9) Uani 1 1 d DG U . . . C121 C 0.7756(11) 0.7312(9) 0.5630(8) 0.156(9) Uani 1 1 d DG U . . . H121 H 0.766227 0.749345 0.542583 0.188 Uiso 1 1 calc R . . . . C122 C 0.7455(8) 0.7350(7) 0.6018(8) 0.156(9) Uani 1 1 d G U . . . C117 C 0.7591(7) 0.7085(7) 0.6316(8) 0.156(9) Uani 1 1 d DG U . . . C118 C 0.8028(7) 0.6781(6) 0.6226(9) 0.156(9) Uani 1 1 d G U . . . C113 C 0.8165(10) 0.6516(7) 0.6524(10) 0.156(9) Uani 1 1 d G U . . . C114 C 0.7864(12) 0.6554(9) 0.6912(9) 0.156(9) Uani 1 1 d G U . . . H114 H 0.795730 0.637220 0.711544 0.188 Uiso 1 1 calc R . . . . C115 C 0.7427(12) 0.6857(11) 0.7002(8) 0.156(9) Uani 1 1 d G U . . . H115 H 0.722124 0.688331 0.726700 0.188 Uiso 1 1 calc R . . . . C116 C 0.7290(9) 0.7123(9) 0.6704(8) 0.156(9) Uani 1 1 d G U . . . H116 H 0.699154 0.733025 0.676527 0.188 Uiso 1 1 calc R . . . . N102 N 0.8867(16) 0.5438(15) 0.5375(14) 0.133(13) Uani 1 1 d D U . . . H102 H 0.863412 0.554399 0.558367 0.160 Uiso 1 1 calc R . . . . N129 N 0.8941(16) 0.6701(13) 0.5055(13) 0.118(12) Uani 1 1 d D U . . . H129 H 0.904350 0.662010 0.526122 0.142 Uiso 1 1 calc R . . . . N447 N -0.006(2) -0.181(2) 0.6187(15) 0.20(3) Uani 1 1 d D U . . . H447 H 0.010613 -0.196962 0.633167 0.242 Uiso 1 1 calc R . . . . O739 O -0.7415(12) -0.0636(12) 1.3879(12) 0.147(14) Uani 1 1 d D U . . . O62 O -0.3801(15) 0.2434(14) 1.1558(14) 0.162(14) Uani 1 1 d D U . . . S96 S 0.7526(15) 0.6480(17) 0.4467(12) 0.38(3) Uani 1 1 d D U . . . O827 O 0.2789(12) 0.3150(11) 1.0041(9) 0.128(11) Uani 1 1 d D . . . . N331 N 0.3253(13) 0.4557(13) 0.7378(14) 0.117(13) Uani 1 1 d D U . . . H331 H 0.296403 0.455981 0.758200 0.141 Uiso 1 1 calc R . . . . N620 N -0.2848(9) 0.0710(7) 1.2125(8) 0.119(12) Uani 1 1 d . U . . . C621 C -0.3201(7) 0.0771(8) 1.2495(10) 0.119(15) Uani 1 1 d G U . . . C622 C -0.3077(9) 0.0590(8) 1.2827(8) 0.110(13) Uani 1 1 d G U . . . H622 H -0.331798 0.063188 1.307910 0.132 Uiso 1 1 calc R . . . . C623 C -0.2600(10) 0.0349(7) 1.2789(6) 0.125(14) Uani 1 1 d G U . . . C618 C -0.2247(7) 0.0287(5) 1.2420(7) 0.124(15) Uani 1 1 d G U . . . C619 C -0.2371(8) 0.0468(6) 1.2088(6) 0.111(13) Uani 1 1 d G U . . . C614 C -0.2018(10) 0.0407(9) 1.1718(6) 0.146(17) Uani 1 1 d DG U . . . C615 C -0.1541(9) 0.0165(10) 1.1681(9) 0.137(17) Uani 1 1 d G U . . . H615 H -0.129994 0.012367 1.142824 0.165 Uiso 1 1 calc R . . . . C616 C -0.1417(8) -0.0015(9) 1.2013(11) 0.17(2) Uani 1 1 d G U . . . H616 H -0.109086 -0.018036 1.198709 0.202 Uiso 1 1 calc R . . . . C617 C -0.1770(9) 0.0046(7) 1.2382(9) 0.131(15) Uani 1 1 d G U . . . H617 H -0.168489 -0.007761 1.260906 0.157 Uiso 1 1 calc R . . . . N911 N -0.1520(12) 0.1727(11) 1.1386(11) 0.088(11) Uani 1 1 d D . . . . H911 H -0.122021 0.157803 1.127623 0.105 Uiso 1 1 calc R . . . . O442 O -0.188(2) -0.0953(19) 0.802(2) 0.52(6) Uani 1 1 d D . . . . C544 C 0.2096(18) -0.3050(19) 0.8431(14) 0.117(18) Uani 1 1 d D U . . . C59A C 0.219(2) 0.7491(18) 1.1294(15) 0.16(3) Uani 1 1 d D . . . . H59C H 0.181597 0.740376 1.139942 0.189 Uiso 1 1 calc R . . . . H59D H 0.219685 0.783477 1.123009 0.189 Uiso 1 1 calc R . . . . C733 C -0.6938(18) -0.1393(15) 1.3754(14) 0.133(19) Uani 1 1 d D U . . . H733 H -0.700240 -0.142349 1.350043 0.160 Uiso 1 1 calc R . . . . C537 C 0.4427(18) -0.105(2) 0.7939(19) 0.19(3) Uiso 1 1 d D . . . . H53H H 0.439512 -0.074547 0.804510 0.279 Uiso 1 1 calc DGR . . . . H53I H 0.470440 -0.103889 0.768383 0.279 Uiso 1 1 calc GR . . . . H53J H 0.452106 -0.129194 0.811873 0.279 Uiso 1 1 calc DGR . . . . O753 O -0.5347(17) 0.1656(19) 1.3295(16) 0.184(17) Uani 1 1 d D U . . . O97 O 0.7905(17) 0.634(2) 0.4095(16) 0.36(4) Uani 1 1 d D U . . . C754 C -0.551(2) 0.196(3) 1.309(2) 0.17(3) Uani 1 1 d D U . . . N667 N -0.4777(11) 0.0019(11) 1.1963(9) 0.088(10) Uani 1 1 d D U . . . H667 H -0.453158 -0.017144 1.201247 0.105 Uiso 1 1 calc R . . . . O879 O -0.2616(13) 0.3215(15) 1.2423(11) 0.24(3) Uani 1 1 d D . . . . N603 N -0.3227(16) 0.1954(14) 1.1416(15) 0.133(13) Uani 1 1 d D U . . . C5A C 0.547(2) 0.690(2) 1.0795(18) 0.16(2) Uani 1 1 d D . . . . H5AA H 0.586068 0.686104 1.069090 0.186 Uiso 1 1 calc R . . . . H5AB H 0.531697 0.666357 1.068180 0.186 Uiso 1 1 calc R . . . . O16X O 0.2892(11) 0.2163(10) 1.0199(7) 0.116(10) Uani 1 1 d D . . . . C899 C 0.0448(16) 0.1310(15) 1.0892(16) 0.087(11) Uani 1 1 d . U . . . C40B C 0.0568(19) 0.6897(14) 1.0019(14) 0.108(15) Uani 1 1 d D U . . . O697 O -0.381(2) -0.2522(15) 1.3599(19) 0.30(3) Uani 1 1 d D U . . . O484 O 0.1827(11) -0.1665(11) 0.5279(13) 0.113(12) Uani 1 1 d D . . . . N485 N 0.1967(13) -0.1833(14) 0.5843(14) 0.117(16) Uani 1 1 d . . . . . H485 H 0.183016 -0.177027 0.608812 0.140 Uiso 1 1 calc R . . . . C483 C 0.1695(18) -0.1584(14) 0.5613(15) 0.104(19) Uani 1 1 d D . . . . N945 N 0.1808(15) 0.0146(15) 1.1783(14) 0.138(14) Uani 1 1 d D U . . . H945 H 0.212393 0.007863 1.162387 0.165 Uiso 1 1 calc R . . . . O725 O -0.3325(15) -0.3611(14) 1.1753(14) 0.204(17) Uani 1 1 d D U . . . O643 O -0.468(2) 0.199(3) 1.0730(16) 0.23(2) Uani 1 1 d . . . . . O760 O -0.512(2) 0.3081(18) 1.3200(16) 0.215(19) Uiso 1 1 d D . . . . O243 O 0.4295(15) 0.2116(16) 0.4373(16) 0.23(3) Uani 1 1 d D . . . . C800 C 0.2264(16) 0.3323(17) 1.2275(13) 0.119(16) Uani 1 1 d D U . . . H80C H 0.231912 0.365053 1.215644 0.143 Uiso 1 1 calc R . . . . H80D H 0.220808 0.313153 1.207950 0.143 Uiso 1 1 calc R . . . . N684 N -0.3636(16) -0.1323(17) 1.1874(14) 0.18(2) Uani 1 1 d D U . . . H684 H -0.387880 -0.110790 1.196666 0.214 Uiso 1 1 calc R . . . . C941 C 0.1592(13) -0.0005(15) 1.1236(11) 0.105(13) Uani 1 1 d D U . . . H941 H 0.171602 -0.033673 1.127042 0.127 Uiso 1 1 calc R . . . . C557 C -0.025(2) -0.2928(19) 0.8955(18) 0.16(2) Uiso 1 1 d D . . . . H55H H -0.055542 -0.291610 0.885673 0.238 Uiso 1 1 calc GR . . . . H55I H -0.008248 -0.262237 0.889492 0.238 Uiso 1 1 calc GR . . . . H55J H -0.037179 -0.300716 0.923844 0.238 Uiso 1 1 calc GR . . . . C328 C 0.3594(19) 0.3957(16) 0.7709(19) 0.127(15) Uani 1 1 d D U . . . C955 C 0.2988(16) 0.0960(15) 1.2046(16) 0.134(18) Uani 1 1 d D U . . . H955 H 0.299202 0.091131 1.232244 0.161 Uiso 1 1 calc R . . . . O125 O 0.695(3) 0.779(3) 0.5681(15) 0.44(8) Uani 1 1 d D U . . . C201 C 0.186(2) 0.1235(16) 0.5421(14) 0.150(19) Uani 1 1 d D . . . . O656 O -0.2756(15) -0.0860(13) 1.2596(15) 0.201(17) Uani 1 1 d D U . . . O480 O 0.066(2) 0.0317(14) 0.5671(16) 0.30(3) Uani 1 1 d D U . . . C51 C 0.5660(12) 0.5253(12) 0.6905(9) 0.134(9) Uani 1 1 d . . . . . H51 H 0.543966 0.527300 0.716731 0.161 Uiso 1 1 calc R . . . . C50 C 0.6115(13) 0.4971(10) 0.6826(10) 0.134(9) Uani 1 1 d G . . . . N55 N 0.6438(9) 0.4942(9) 0.6442(12) 0.134(9) Uani 1 1 d G . . . . C54 C 0.6305(11) 0.5196(12) 0.6137(9) 0.134(9) Uani 1 1 d DG . . . . C53 C 0.5850(13) 0.5478(10) 0.6216(10) 0.134(9) Uani 1 1 d G . . . . H53 H 0.575949 0.565143 0.600762 0.161 Uiso 1 1 calc R . . . . C52 C 0.5528(9) 0.5507(10) 0.6600(12) 0.134(9) Uani 1 1 d G . . . . H52 H 0.521655 0.569997 0.665406 0.161 Uiso 1 1 calc R . . . . C348 C 0.2319(14) 0.5617(13) 0.5618(12) 0.090(12) Uani 1 1 d D U . . . H34C H 0.240564 0.562918 0.533010 0.108 Uiso 1 1 calc R . . . . H34D H 0.195690 0.574999 0.572327 0.108 Uiso 1 1 calc R . . . . C347 C 0.2317(17) 0.5104(15) 0.5778(18) 0.146(19) Uani 1 1 d D U . . . H34E H 0.230383 0.509473 0.605516 0.176 Uiso 1 1 calc R . . . . H34F H 0.265807 0.495674 0.563372 0.176 Uiso 1 1 calc R . . . . S695 S -0.3896(12) -0.2044(11) 1.3702(10) 0.222(12) Uani 1 1 d D U . . . C851 C -0.0369(14) 0.4318(11) 1.0915(12) 0.17(2) Uani 1 1 d . U . . . H851 H -0.049488 0.457123 1.077673 0.205 Uiso 1 1 calc R . . . . C850 C -0.0575(12) 0.4251(12) 1.1321(12) 0.15(2) Uani 1 1 d G U . . . H850 H -0.084156 0.445992 1.145917 0.185 Uiso 1 1 calc R . . . . C849 C -0.0391(13) 0.3880(13) 1.1524(9) 0.126(16) Uani 1 1 d G U . . . N854 N -0.0001(13) 0.3575(10) 1.1321(12) 0.124(13) Uani 1 1 d G U . . . C853 C 0.0205(11) 0.3641(11) 1.0916(12) 0.126(17) Uani 1 1 d DG U . . . C852 C 0.0021(13) 0.4012(14) 1.0713(9) 0.133(16) Uani 1 1 d G U . . . H852 H 0.016137 0.405758 1.043592 0.159 Uiso 1 1 calc R . . . . C336 C 0.4231(18) 0.5404(19) 0.7086(16) 0.162 Uiso 1 1 d D . . . . H33C H 0.449889 0.553810 0.684944 0.242 Uiso 1 1 calc GR . . . . H33D H 0.412009 0.510293 0.703624 0.242 Uiso 1 1 calc DGR . . . . H33E H 0.438222 0.535756 0.730115 0.242 Uiso 1 1 calc DGR . . . . N674 N -0.4099(11) -0.0603(10) 1.1523(8) 0.156(8) Uani 1 1 d . U . . . C675 C -0.3748(10) -0.0921(9) 1.1301(11) 0.156(8) Uani 1 1 d DG U . . . C676 C -0.3731(10) -0.0961(9) 1.0918(11) 0.156(8) Uani 1 1 d G U . . . H676 H -0.349096 -0.117810 1.076628 0.187 Uiso 1 1 calc R . . . . C677 C -0.4064(11) -0.0682(10) 1.0756(8) 0.156(8) Uani 1 1 d G U . . . C672 C -0.4415(9) -0.0364(8) 1.0978(6) 0.156(8) Uani 1 1 d G U . . . C673 C -0.4432(9) -0.0325(8) 1.1362(6) 0.156(8) Uani 1 1 d G U . . . C668 C -0.4783(11) -0.0006(10) 1.1583(8) 0.156(8) Uani 1 1 d DG U . . . C669 C -0.5116(10) 0.0272(9) 1.1422(11) 0.156(8) Uani 1 1 d G U . . . H669 H -0.535591 0.048922 1.157352 0.187 Uiso 1 1 calc R . . . . C670 C -0.5099(10) 0.0232(9) 1.1038(11) 0.156(8) Uani 1 1 d G U . . . H670 H -0.532675 0.042226 1.092799 0.187 Uiso 1 1 calc R . . . . C671 C -0.4748(11) -0.0086(10) 1.0817(8) 0.156(8) Uani 1 1 d G U . . . H671 H -0.473634 -0.011320 1.055449 0.187 Uiso 1 1 calc R . . . . C334 C 0.3743(18) 0.5746(17) 0.7197(16) 0.200 Uiso 1 1 d D U . . . H334 H 0.373104 0.599827 0.698862 0.240 Uiso 1 1 calc R . . . . O881 O -0.2654(17) 0.2701(15) 1.2968(14) 0.27(3) Uani 1 1 d D . . . . C142 C 1.0202(17) 0.4693(15) 0.424(2) 0.16(2) Uani 1 1 d D U . . . H142 H 1.048559 0.459831 0.399932 0.190 Uiso 1 1 calc R . . . . O128 O 0.8447(15) 0.7048(16) 0.4826(15) 0.178(17) Uani 1 1 d . U . . . O498 O 0.3337(13) -0.3675(11) 0.6437(13) 0.154(11) Uani 1 1 d D U . . . O10X O -0.400(2) 0.0725(12) 1.3898(16) 0.25(3) Uani 1 1 d D U . . . C89 C 0.6897(11) 0.6531(9) 0.5297(11) 0.167(15) Uani 1 1 d . U . . . H89 H 0.679747 0.669102 0.508714 0.200 Uiso 1 1 calc R . . . . C88 C 0.6573(10) 0.6559(10) 0.5680(12) 0.19(2) Uani 1 1 d G U . . . H88 H 0.625215 0.673796 0.573313 0.224 Uiso 1 1 calc R . . . . C87 C 0.6719(11) 0.6325(11) 0.5987(10) 0.153(18) Uani 1 1 d G U . . . H87 H 0.649799 0.634403 0.624933 0.184 Uiso 1 1 calc R . . . . C86 C 0.7189(11) 0.6063(9) 0.5910(7) 0.131(14) Uani 1 1 d DG U . . . C91 C 0.7513(8) 0.6035(6) 0.5526(7) 0.132(15) Uani 1 1 d G U . . . C90 C 0.7367(9) 0.6269(7) 0.5220(8) 0.167(15) Uani 1 1 d G U . . . C95 C 0.7691(12) 0.6241(10) 0.4836(7) 0.148(15) Uani 1 1 d G U . . . C94 C 0.8161(12) 0.5979(11) 0.4759(8) 0.161(19) Uani 1 1 d G U . . . H94 H 0.838249 0.596040 0.449649 0.193 Uiso 1 1 calc R . . B . C93 C 0.8307(9) 0.5745(9) 0.5065(10) 0.123(15) Uani 1 1 d G U . B -1 N92 N 0.7983(9) 0.5773(7) 0.5449(9) 0.108(11) Uani 1 1 d G U . . . C956 C 0.3523(17) 0.0803(18) 1.1754(14) 0.136(18) Uiso 1 1 d D . . . . H95F H 0.378047 0.105242 1.170078 0.204 Uiso 1 1 calc GR . . . . H95G H 0.346783 0.073763 1.150934 0.204 Uiso 1 1 calc GR . . . . H95H H 0.365738 0.051858 1.186851 0.204 Uiso 1 1 calc GR . . . . C602 C -0.3522(18) 0.2188(16) 1.1706(17) 0.16(2) Uani 1 1 d D U . . . O98 O 0.7525(19) 0.6988(17) 0.441(2) 0.27(3) Uani 1 1 d D U . . . O19X O 0.1647(9) 0.1660(11) 0.8408(13) 0.152(14) Uani 1 1 d D . . . . C72A C 0.3537(9) 0.4804(8) 1.1650(10) 0.20(2) Uani 1 1 d . U . . . H72A H 0.365571 0.454526 1.178698 0.239 Uiso 1 1 calc R . . . . C71A C 0.3739(10) 0.4870(11) 1.1244(10) 0.19(2) Uani 1 1 d G U . . . H71A H 0.399625 0.465559 1.110420 0.234 Uiso 1 1 calc R . . . . C70A C 0.3565(11) 0.5249(13) 1.1043(7) 0.155(17) Uani 1 1 d G U . . . H70A H 0.370291 0.529392 1.076589 0.186 Uiso 1 1 calc R . . . . C69A C 0.3188(10) 0.5563(10) 1.1248(7) 0.106(12) Uani 1 1 d G U . . . C74A C 0.2986(7) 0.5497(6) 1.1653(7) 0.099(11) Uani 1 1 d G U . . . C73A C 0.3160(7) 0.5118(6) 1.1854(7) 0.133(15) Uani 1 1 d G U . . . C78A C 0.2958(9) 0.5053(8) 1.2260(7) 0.117(14) Uani 1 1 d G U . . . C77A C 0.2581(9) 0.5366(10) 1.2464(7) 0.127(14) Uani 1 1 d G U . . . H77A H 0.244304 0.532137 1.274167 0.153 Uiso 1 1 calc R . . C . C76A C 0.2407(8) 0.5745(9) 1.2264(8) 0.120(15) Uani 1 1 d DG U . C -1 N75A N 0.2609(8) 0.5811(7) 1.1858(8) 0.100(10) Uani 1 1 d G U . . . O698 O -0.4355(18) -0.198(2) 1.4033(15) 0.27(3) Uani 1 1 d D U . . . O21X O 0.0349(18) 0.1200(13) 0.8964(10) 0.21(2) Uani 1 1 d D . . . . C11B C 0.179(2) 0.471(2) 1.187(2) 0.138(18) Uani 1 1 d . U . . . C341 C 0.166(2) 0.410(2) 0.7142(19) 0.17(2) Uiso 1 1 d . . . . . H34G H 0.181796 0.379068 0.710693 0.256 Uiso 1 1 calc GR . . . . H34H H 0.135669 0.413376 0.703821 0.256 Uiso 1 1 calc GR . . . . H34I H 0.152839 0.415153 0.742184 0.256 Uiso 1 1 calc GR . . . . N847 N -0.033(2) 0.342(2) 1.2135(17) 0.16(2) Uani 1 1 d D U . . . H847 H -0.008675 0.323689 1.199251 0.194 Uiso 1 1 calc R . . . . C882 C -0.0959(15) 0.2933(15) 1.1248(17) 0.15(2) Uani 1 1 d D U . . . C78 C 0.7799(10) 0.5195(9) 0.7334(7) 0.19(2) Uani 1 1 d . U . . . C77 C 0.7468(9) 0.5488(8) 0.7181(9) 0.151(18) Uani 1 1 d DG U . . . H77 H 0.723070 0.570048 0.733920 0.181 Uiso 1 1 calc R . . . . C76 C 0.7485(8) 0.5468(8) 0.6795(9) 0.153(18) Uani 1 1 d DG U . . . N75 N 0.7832(9) 0.5157(8) 0.6562(7) 0.126(12) Uani 1 1 d DG U . . . C74 C 0.8163(7) 0.4864(7) 0.6716(7) 0.144(16) Uani 1 1 d G U . . . C73 C 0.8146(7) 0.4883(7) 0.7102(7) 0.142(16) Uani 1 1 d DG U . . . C72 C 0.8477(9) 0.4591(9) 0.7256(8) 0.146(16) Uani 1 1 d G U . . . H72 H 0.846555 0.460405 0.751962 0.175 Uiso 1 1 calc R . . . . C71 C 0.8824(8) 0.4279(8) 0.7024(10) 0.153(19) Uani 1 1 d G U . . . H71 H 0.905037 0.407954 0.712876 0.184 Uiso 1 1 calc R . . . . C70 C 0.8841(8) 0.4260(8) 0.6638(10) 0.118(15) Uani 1 1 d G U . . . H70 H 0.907844 0.404740 0.647904 0.141 Uiso 1 1 calc R . . . . C69 C 0.8510(9) 0.4553(8) 0.6484(8) 0.159(18) Uani 1 1 d G U . . . N162 N 0.8249(18) 0.1980(18) 0.4614(16) 0.168(17) Uiso 1 1 d D . . . . N657 N -0.3378(16) -0.0352(17) 1.2408(14) 0.177(18) Uani 1 1 d D U . . . H657 H -0.344049 -0.015133 1.222615 0.213 Uiso 1 1 calc R . . . . N31 N 0.7480(13) 0.3504(11) 0.5997(12) 0.116(13) Uani 1 1 d D U . . . H31 H 0.723785 0.364665 0.617971 0.139 Uiso 1 1 calc R . . . . N14A N 0.4112(19) 0.7529(15) 1.1870(17) 0.135(17) Uani 1 1 d D . . . . H14A H 0.424844 0.746723 1.162384 0.162 Uiso 1 1 calc R . . . . O426 O 0.0854(16) -0.5019(14) 0.6740(17) 0.206(18) Uani 1 1 d D U . . . O680 O -0.402(2) -0.0290(14) 1.0074(17) 0.30(4) Uani 1 1 d D . . . . N965 N 0.349(3) 0.249(2) 1.147(2) 0.22(3) Uiso 1 1 d . . . . . H965 H 0.317417 0.258667 1.145910 0.263 Uiso 1 1 calc R . . . . C548 C 0.131(2) -0.3911(17) 0.9250(13) 0.15(2) Uani 1 1 d D U . . . H54D H 0.147705 -0.392021 0.946025 0.185 Uiso 1 1 calc R . . . . H54E H 0.092344 -0.390817 0.937190 0.185 Uiso 1 1 calc R . . . . O842 O -0.057(3) 0.2310(19) 1.3712(14) 0.23(3) Uani 1 1 d . . . . . C56A C 0.2255(13) 0.7512(13) 1.1959(14) 0.088(13) Uani 1 1 d D U . . . C15A C 0.3709(8) 0.7887(8) 1.1946(8) 0.150(17) Uani 1 1 d . U . . . C16A C 0.3500(11) 0.8093(11) 1.2297(7) 0.125(16) Uani 1 1 d G U . . . H16A H 0.360536 0.798052 1.251720 0.150 Uiso 1 1 calc R . . . . C17A C 0.3135(11) 0.8463(11) 1.2324(6) 0.146(17) Uani 1 1 d G U . . . H17A H 0.299153 0.860301 1.256368 0.176 Uiso 1 1 calc R . . . . C18A C 0.2980(8) 0.8627(8) 1.2002(7) 0.103(12) Uani 1 1 d G U . . . H18A H 0.273087 0.887959 1.202054 0.123 Uiso 1 1 calc R . . . . C19A C 0.3190(6) 0.8421(6) 1.1651(6) 0.120(14) Uani 1 1 d G U . . . C20A C 0.3554(6) 0.8052(6) 1.1624(7) 0.094(11) Uani 1 1 d G U . . . N21A N 0.3764(7) 0.7846(7) 1.1274(8) 0.117(12) Uani 1 1 d G U . . . C22A C 0.3609(9) 0.8010(9) 1.0951(6) 0.111(13) Uani 1 1 d DG U . . . C23A C 0.3245(9) 0.8380(9) 1.0979(7) 0.113(13) Uani 1 1 d G U . . . H23A H 0.313903 0.849250 1.075802 0.135 Uiso 1 1 calc R . . . . C24A C 0.3035(7) 0.8586(7) 1.1329(7) 0.099(12) Uani 1 1 d G U . . . O124 O 0.7079(18) 0.811(2) 0.6304(19) 0.31(4) Uani 1 1 d D U . . . C137 C 1.104(3) 0.697(3) 0.435(2) 0.21(3) Uiso 1 1 d D . . . . H13G H 1.096462 0.730289 0.432509 0.318 Uiso 1 1 calc GR . . . . H13H H 1.141877 0.691116 0.431093 0.318 Uiso 1 1 calc GR . . . . H13I H 1.083177 0.682614 0.460401 0.318 Uiso 1 1 calc GR . . . . C567 C -0.148(2) -0.479(2) 0.9560(14) 0.16(2) Uiso 1 1 d D . . . . C29A C 0.3732(17) 0.7708(17) 1.0627(13) 0.102(19) Uani 1 1 d D U . . . O625 O -0.2076(13) 0.0433(14) 1.3221(11) 0.167(15) Uani 1 1 d D . . . . C127 C 0.8499(16) 0.6939(14) 0.5132(12) 0.132(16) Uani 1 1 d D U . . . O126 O 0.646(2) 0.7419(19) 0.6341(17) 0.28(4) Uani 1 1 d D U . . . C332 C 0.3269(14) 0.4946(16) 0.7074(13) 0.106(16) Uani 1 1 d D . . . . H332 H 0.360390 0.491597 0.685156 0.127 Uiso 1 1 calc R . . . . O323 O 0.5624(11) 0.2003(16) 0.8450(14) 0.213(17) Uani 1 1 d D . . . . C448 C 0.024(2) -0.192(2) 0.5788(16) 0.22(4) Uani 1 1 d D U . . . H44A H 0.041800 -0.162147 0.566157 0.267 Uiso 1 1 calc R . . . . H44B H -0.003203 -0.195761 0.566304 0.267 Uiso 1 1 calc R . . . . C414 C -0.0005(10) -0.3369(10) 0.6174(9) 0.149(18) Uani 1 1 d . U . . . C415 C 0.0185(13) -0.3583(13) 0.5826(8) 0.17(2) Uani 1 1 d G U . . . H415 H 0.006520 -0.347572 0.561079 0.202 Uiso 1 1 calc R . . . . C416 C 0.0550(14) -0.3953(13) 0.5793(7) 0.22(3) Uani 1 1 d G U . . . H416 H 0.067982 -0.409856 0.555584 0.265 Uiso 1 1 calc R . . . . C417 C 0.0725(12) -0.4109(10) 0.6108(8) 0.20(2) Uani 1 1 d G U . . . H417 H 0.097451 -0.436176 0.608599 0.241 Uiso 1 1 calc R . . . . C418 C 0.0535(8) -0.3895(7) 0.6456(7) 0.20(2) Uani 1 1 d DG U . . . C419 C 0.0170(7) -0.3525(7) 0.6489(7) 0.136(16) Uani 1 1 d G U . . . N420 N -0.0020(8) -0.3312(7) 0.6836(9) 0.122(12) Uani 1 1 d G U . . . C421 C 0.0155(9) -0.3468(9) 0.7151(8) 0.145(18) Uani 1 1 d DG U . . . C422 C 0.0520(10) -0.3838(9) 0.7118(7) 0.145(18) Uani 1 1 d DG U . . . H422 H 0.063957 -0.394480 0.733361 0.174 Uiso 1 1 calc R . . . . C423 C 0.0710(10) -0.4052(8) 0.6771(8) 0.127(14) Uani 1 1 d G U . . . C652 C -0.2171(17) -0.1019(14) 1.1825(15) 0.211(15) Uani 1 1 d D U . . . H652 H -0.205189 -0.121557 1.200886 0.253 Uiso 1 1 calc R . . . . C651 C -0.1912(12) -0.1031(13) 1.1427(16) 0.211(15) Uani 1 1 d G U . . . H651 H -0.161537 -0.123595 1.133798 0.253 Uiso 1 1 calc R . . . . C650 C -0.2087(16) -0.0743(16) 1.1158(12) 0.211(15) Uani 1 1 d G U . . . H650 H -0.190983 -0.075127 1.088579 0.253 Uiso 1 1 calc R . . . . C649 C -0.2521(17) -0.0443(13) 1.1288(14) 0.211(15) Uani 1 1 d DG U . . . N654 N -0.2781(12) -0.0431(12) 1.1687(16) 0.211(15) Uani 1 1 d G U . . . C653 C -0.2606(16) -0.0719(16) 1.1955(11) 0.211(15) Uani 1 1 d DG U . . . C53B C 0.3436(17) 0.7806(15) 0.9353(15) 0.111(14) Uani 1 1 d D U . . . H53K H 0.329786 0.768923 0.963580 0.134 Uiso 1 1 calc R . . . . C682 C -0.3474(14) -0.1300(11) 1.1487(15) 0.21(3) Uani 1 1 d D U . . . C48B C 0.2137(17) 0.8097(16) 0.9160(13) 0.119(15) Uani 1 1 d D U . . . H48B H 0.224777 0.785028 0.897128 0.143 Uiso 1 1 calc R . . . . O281 O 0.5755(14) 0.1147(14) 0.5206(11) 0.186(18) Uani 1 1 d D . . . . C746 C -0.6895(16) 0.0812(17) 1.3213(15) 0.124(14) Uani 1 1 d D U . . . H746 H -0.682958 0.060373 1.299543 0.149 Uiso 1 1 calc R . . . . C966 C 0.396(3) 0.246(2) 1.109(2) 0.19(3) Uiso 1 1 d . . . . . C160 C 0.8446(17) 0.176(2) 0.4871(17) 0.16(2) Uiso 1 1 d D . . . . C845 C -0.044(2) 0.335(2) 1.251(2) 0.15(3) Uani 1 1 d D U . . . C64 C 0.8491(13) 0.4248(11) 0.5506(10) 0.143(19) Uani 1 1 d D U . . . C63 C 0.8747(10) 0.4025(11) 0.5170(12) 0.138(18) Uani 1 1 d DG U . . . H63 H 0.906363 0.384669 0.515260 0.165 Uiso 1 1 calc R . . . . C62 C 0.8541(14) 0.4062(12) 0.4861(9) 0.163(19) Uani 1 1 d DG U . . . H62 H 0.871579 0.391005 0.463152 0.195 Uiso 1 1 calc R . . . . C61 C 0.8078(14) 0.4323(13) 0.4887(10) 0.131(15) Uani 1 1 d DG U . . . H61 H 0.793686 0.434868 0.467512 0.157 Uiso 1 1 calc R . . . . C60 C 0.7822(11) 0.4546(11) 0.5222(12) 0.19(3) Uani 1 1 d DG U . . . N65 N 0.8029(13) 0.4508(10) 0.5532(10) 0.124(13) Uani 1 1 d DG U . . . O99 O 0.7020(16) 0.633(2) 0.4446(19) 0.30(3) Uani 1 1 d D U . . . C61B C 0.484(3) 0.868(2) 0.906(2) 0.23(4) Uiso 1 1 d D . . . . O44A O 0.4818(14) 0.5038(14) 1.0261(11) 0.21(2) Uani 1 1 d D . . . . C748 C -0.6544(15) 0.1236(16) 1.3049(15) 0.15(2) Uani 1 1 d D U . . . C38B C 0.0135(18) 0.5373(17) 1.0110(15) 0.131(17) Uiso 1 1 d . U . . . H38A H -0.002910 0.507490 1.023236 0.197 Uiso 1 1 calc GR . . . . H38B H 0.045156 0.541167 1.018632 0.197 Uiso 1 1 calc GR . . . . H38C H 0.023636 0.537535 0.982500 0.197 Uiso 1 1 calc GR . . . . C50C C 0.230(2) 0.9453(19) 0.8719(16) 0.17(2) Uani 1 1 d D U . . . H50C H 0.267601 0.955597 0.860617 0.203 Uiso 1 1 calc R . . . . H50D H 0.214972 0.944054 0.850571 0.203 Uiso 1 1 calc R . . . . C400 C -0.1415(19) -0.3489(18) 0.786(2) 0.17(2) Uani 1 1 d D U . . . H40C H -0.105376 -0.352044 0.766824 0.206 Uiso 1 1 calc R . . . . H40D H -0.163600 -0.373015 0.780943 0.206 Uiso 1 1 calc R . . . . C163 C 0.8158(18) 0.1879(16) 0.5588(16) 0.14(2) Uani 1 1 d D U . . . H16C H 0.822679 0.208530 0.576991 0.167 Uiso 1 1 calc R . . . . H16D H 0.833556 0.157387 0.562299 0.167 Uiso 1 1 calc R . . . . C51A C 0.2937(17) 0.6890(15) 1.2795(13) 0.179(14) Uani 1 1 d . . . . . H51C H 0.310232 0.675362 1.297767 0.215 Uiso 1 1 calc R . . . . C50A C 0.3097(13) 0.6754(12) 1.2416(15) 0.179(14) Uani 1 1 d DG . . . . N55A N 0.2855(17) 0.6953(16) 1.2148(10) 0.179(14) Uani 1 1 d G . . . . C54A C 0.2453(17) 0.7289(15) 1.2259(13) 0.179(14) Uani 1 1 d G . . . . C53A C 0.2293(13) 0.7425(13) 1.2637(15) 0.179(14) Uani 1 1 d G . . . . H53L H 0.201793 0.765399 1.271320 0.215 Uiso 1 1 calc R . . . . C52A C 0.2535(17) 0.7225(16) 1.2905(9) 0.179(14) Uani 1 1 d G . . . . H52E H 0.242532 0.731828 1.316429 0.215 Uiso 1 1 calc R . . . . C401 C -0.165(2) -0.2991(19) 0.7774(17) 0.16(2) Uani 1 1 d D U . . . N38A N 0.4156(9) 0.6467(9) 1.1099(8) 0.167(10) Uani 1 1 d D U . . . C39A C 0.4307(10) 0.6078(11) 1.1303(7) 0.167(10) Uani 1 1 d DG U . . . C40A C 0.4582(10) 0.5707(9) 1.1103(8) 0.167(10) Uani 1 1 d DG U . . . H40E H 0.468562 0.544110 1.124275 0.201 Uiso 1 1 calc R . . . . C41A C 0.4706(9) 0.5724(7) 1.0699(8) 0.167(10) Uani 1 1 d G U . . . C36A C 0.4554(7) 0.6113(7) 1.0495(7) 0.167(10) Uani 1 1 d DG U . . . C37A C 0.4279(7) 0.6485(7) 1.0694(8) 0.167(10) Uani 1 1 d DG U . . . C32A C 0.4128(10) 0.6873(7) 1.0490(10) 0.167(10) Uani 1 1 d DG U . D -1 C33A C 0.4251(11) 0.6891(9) 1.0086(10) 0.167(10) Uani 1 1 d G U . . . H33I H 0.414798 0.715673 0.994631 0.201 Uiso 1 1 calc R . . D . C34A C 0.4526(11) 0.6520(10) 0.9886(8) 0.167(10) Uani 1 1 d G U . . . H34M H 0.461091 0.653170 0.960970 0.201 Uiso 1 1 calc R . . . . C35A C 0.4678(10) 0.6131(9) 1.0090(7) 0.167(10) Uani 1 1 d G U . . . H35H H 0.486582 0.587709 0.995362 0.201 Uiso 1 1 calc R . . . . C547 C 0.1480(19) -0.3465(15) 0.8970(17) 0.18(3) Uani 1 1 d D U . . . H547 H 0.140779 -0.317407 0.911039 0.216 Uiso 1 1 calc R . . . . N566 N -0.1203(15) -0.4715(15) 0.9142(12) 0.135(14) Uiso 1 1 d D . . . . H566 H -0.111458 -0.495320 0.899701 0.162 Uiso 1 1 calc R . . . . C153 C 1.004(2) 0.2180(19) 0.479(2) 0.19(3) Uiso 1 1 d D . . . . H15A H 0.990065 0.191024 0.497982 0.291 Uiso 1 1 calc GR . . . . H15C H 1.041095 0.222317 0.477103 0.291 Uiso 1 1 calc GR . . . . H15D H 1.001620 0.212426 0.453579 0.291 Uiso 1 1 calc GR . . . . C362 C 0.0124(19) 0.2093(15) 0.6304(18) 0.21(3) Uiso 1 1 d D . . . . C648 C -0.259(2) -0.015(2) 1.0930(16) 0.23(3) Uani 1 1 d D U . . . H64A H -0.227610 0.004300 1.079675 0.281 Uiso 1 1 calc R . . . . H64B H -0.264387 -0.035606 1.074127 0.281 Uiso 1 1 calc R . . . . C49C C 0.227(3) 0.8975(17) 0.896(2) 0.21(3) Uani 1 1 d D U . . . H49E H 0.264231 0.888143 0.893873 0.249 Uiso 1 1 calc R . . . . H49F H 0.210311 0.904465 0.923808 0.249 Uiso 1 1 calc R . . . . C655 C -0.2956(18) -0.0634(16) 1.2369(14) 0.25(4) Uani 1 1 d D U . . . N350 N 0.2523(16) 0.5892(15) 0.6135(13) 0.139(15) Uiso 1 1 d D . . . . H35D H 0.280724 0.583992 0.622264 0.166 Uiso 1 1 calc GR . . . . H35E H 0.229526 0.565076 0.622935 0.166 Uiso 1 1 calc GR . . . . H35F H 0.235532 0.616435 0.621873 0.166 Uiso 1 1 calc GR . . . . O565 O -0.122(2) -0.393(2) 0.9162(18) 0.25(2) Uiso 1 1 d D . . . . C2 C 0.719(3) 0.218(4) 0.641(3) 0.19(3) Uani 1 1 d D U . . . C29 C 0.7376(13) 0.3491(11) 0.5642(14) 0.13(2) Uani 1 1 d D U . . . C46A C 0.4115(16) 0.6055(14) 1.1734(10) 0.126(18) Uani 1 1 d D U . . . C135 C 1.102(2) 0.6213(17) 0.3974(18) 0.17(3) Uani 1 1 d D . . . . H13J H 1.100055 0.614827 0.371624 0.208 Uiso 1 1 calc R . . . . H13K H 1.139064 0.614490 0.397282 0.208 Uiso 1 1 calc R . . . . N63B N 0.512(2) 0.907(3) 0.8887(18) 0.250 Uiso 1 1 d D . . . . O3 O 0.749(2) 0.188(2) 0.650(2) 0.23(2) Uani 1 1 d . U . . . C742 C -0.6093(19) -0.0002(19) 1.3882(18) 0.16(2) Uiso 1 1 d D . . . . H74A H -0.615510 0.026416 1.404223 0.238 Uiso 1 1 calc DGR . . . . H74B H -0.582843 0.008133 1.362793 0.238 Uiso 1 1 calc GR . . . . H74C H -0.596475 -0.027309 1.401549 0.238 Uiso 1 1 calc GR . . . . C39B C -0.0753(17) 0.5761(17) 1.0118(15) 0.130 Uiso 1 1 d D U . . . H39A H -0.065830 0.584301 0.983562 0.195 Uiso 1 1 calc GR . . . . H39B H -0.101972 0.598572 1.025597 0.195 Uiso 1 1 calc GR . . . . H39C H -0.089656 0.544502 1.018223 0.195 Uiso 1 1 calc GR . . . . C37B C -0.0258(17) 0.5776(15) 1.0246(15) 0.130 Uiso 1 1 d D U . . . H37B H -0.036437 0.577456 1.053714 0.156 Uiso 1 1 calc R . . . . C36B C -0.0078(14) 0.6267(13) 1.0055(13) 0.101(14) Uiso 1 1 d D U . . . H36C H -0.037220 0.649834 1.013687 0.122 Uiso 1 1 calc R . . . . H36D H 0.003453 0.626966 0.976603 0.122 Uiso 1 1 calc R . . . . O3A O 0.562(3) 0.737(2) 0.9979(17) 0.28(3) Uani 1 1 d D U . . . O80A O 0.3684(14) 0.4529(16) 1.2416(13) 0.212(18) Uani 1 1 d D U . . . C561 C -0.075(2) -0.413(2) 0.8582(15) 0.192(19) Uani 1 1 d D U . . . H561 H -0.052464 -0.442189 0.852926 0.231 Uiso 1 1 calc R . . . . C440 C -0.1037(10) -0.1230(8) 0.7479(9) 0.22(3) Uani 1 1 d D U . . . C439 C -0.0897(10) -0.1196(10) 0.7073(9) 0.21(2) Uani 1 1 d DG U . . . H439 H -0.097813 -0.091789 0.693611 0.258 Uiso 1 1 calc R . . . . C438 C -0.0639(8) -0.1570(12) 0.6868(8) 0.157(17) Uani 1 1 d DG U . . . N437 N -0.0520(7) -0.1977(10) 0.7069(9) 0.150(15) Uani 1 1 d G U . . . C436 C -0.0660(6) -0.2011(8) 0.7475(9) 0.164(18) Uani 1 1 d G U . . . C435 C -0.0919(7) -0.1638(8) 0.7680(8) 0.20(2) Uani 1 1 d DG U . . . C434 C -0.1058(10) -0.1672(11) 0.8086(8) 0.20(2) Uani 1 1 d G U . . . H434 H -0.123505 -0.141651 0.822574 0.237 Uiso 1 1 calc R . . . . C433 C -0.0940(12) -0.2079(13) 0.8286(9) 0.21(2) Uani 1 1 d G U . . . H433 H -0.103552 -0.210254 0.856366 0.253 Uiso 1 1 calc R . . . . C432 C -0.0681(12) -0.2453(11) 0.8081(12) 0.21(3) Uani 1 1 d DG U . . . H432 H -0.060045 -0.273142 0.821846 0.254 Uiso 1 1 calc R . . . . C431 C -0.0542(10) -0.2419(8) 0.7675(12) 0.147(16) Uani 1 1 d DG U . . . O324 O 0.4984(14) 0.1493(11) 0.8440(13) 0.23(2) Uani 1 1 d D U . . . O443 O -0.113(2) -0.048(2) 0.786(3) 0.52(6) Uani 1 1 d D . . . . O444 O -0.162(4) -0.049(3) 0.7411(18) 0.52(6) Uani 1 1 d D . . . . C148 C 1.127(3) 0.338(3) 0.455(2) 0.22(3) Uiso 1 1 d D . . . . C349 C 0.2701(16) 0.5925(17) 0.5710(14) 0.14(2) Uani 1 1 d D U . . . H34J H 0.307058 0.580702 0.560597 0.167 Uiso 1 1 calc R . . . . H34K H 0.267766 0.625244 0.559930 0.167 Uiso 1 1 calc R . . . . C735 C -0.7450(18) -0.2104(16) 1.4055(14) 0.147(19) Uiso 1 1 d D U . . . H735 H -0.708213 -0.223930 1.399726 0.176 Uiso 1 1 calc R . . . . C736 C -0.761(2) -0.206(2) 1.3683(13) 0.170 Uiso 1 1 d D U . . . H73F H -0.752204 -0.174198 1.354886 0.255 Uiso 1 1 calc DGR . . . . H73G H -0.799056 -0.210215 1.375090 0.255 Uiso 1 1 calc GR . . . . H73H H -0.741587 -0.229154 1.350915 0.255 Uiso 1 1 calc GR . . . . C564 C -0.109(2) -0.4294(17) 0.8994(16) 0.138(18) Uiso 1 1 d D . . . . C335 C 0.361(2) 0.591(2) 0.7610(16) 0.216 Uiso 1 1 d D . . . . H33F H 0.347763 0.564115 0.780437 0.324 Uiso 1 1 calc DGR . . . . H33G H 0.332775 0.615255 0.764512 0.324 Uiso 1 1 calc GR . . . . H33H H 0.392120 0.603215 0.764484 0.324 Uiso 1 1 calc DGR . . . . O242 O 0.3713(18) 0.2885(14) 0.4698(14) 0.22(2) Uani 1 1 d D . . . . C549 C 0.149(2) -0.4348(13) 0.9023(15) 0.17(3) Uani 1 1 d D U . . . H54F H 0.182610 -0.428651 0.881110 0.208 Uiso 1 1 calc R . . . . H54G H 0.121853 -0.441757 0.890267 0.208 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S295 0.117(11) 0.119(13) 0.127(14) -0.012(10) -0.019(10) -0.019(11) Ca00 0.133(9) 0.178(12) 0.172(14) -0.034(10) -0.038(9) -0.013(8) S895 0.106(12) 0.134(17) 0.147(16) -0.024(12) -0.045(11) -0.023(12) S96A 0.167(18) 0.142(17) 0.21(2) -0.045(14) -0.095(17) 0.009(12) S224 0.118(11) 0.110(12) 0.134(14) -0.023(10) -0.033(10) -0.037(9) S496 0.102(11) 0.099(12) 0.159(17) -0.021(12) -0.031(12) -0.011(8) S824 0.126(12) 0.161(16) 0.130(15) -0.024(11) -0.049(11) -0.013(12) S424 0.111(11) 0.125(14) 0.174(19) -0.015(12) -0.050(12) -0.012(9) S278 0.110(13) 0.22(2) 0.150(19) -0.051(16) -0.043(12) -0.008(14) S25A 0.105(12) 0.151(16) 0.18(2) -0.024(15) -0.046(14) -0.024(11) S523 0.163(18) 0.22(3) 0.18(2) -0.032(19) -0.065(17) 0.055(18) S758 0.186(17) 0.182(19) 0.23(2) -0.042(16) -0.045(16) -0.048(14) S60B 0.190(18) 0.26(3) 0.17(2) -0.048(17) -0.067(15) -0.015(16) S24B 0.121(13) 0.158(17) 0.149(17) -0.045(13) -0.042(12) -0.017(11) S624 0.146(16) 0.23(3) 0.16(2) -0.026(17) -0.032(14) -0.033(17) S361 0.144(13) 0.159(16) 0.190(18) -0.028(12) -0.077(12) -0.024(10) S563 0.137(12) 0.166(15) 0.190(19) -0.012(13) -0.057(12) -0.046(11) S841 0.168(18) 0.23(3) 0.16(2) -0.031(18) -0.050(16) -0.051(16) S42 0.23(3) 0.22(3) 0.21(3) -0.04(2) -0.12(2) 0.012(19) S962 0.140(14) 0.176(19) 0.33(3) -0.033(18) -0.090(17) -0.015(12) O298 0.10(2) 0.08(2) 0.17(3) -0.035(19) -0.05(2) 0.006(16) C245 0.08(3) 0.10(4) 0.12(3) -0.01(3) -0.04(2) -0.03(2) O2B 0.09(2) 0.12(3) 0.12(3) -0.03(2) -0.03(2) 0.006(18) C894 0.15(4) 0.14(4) 0.12(3) -0.01(2) -0.03(3) 0.03(3) C893 0.07(2) 0.06(2) 0.13(3) -0.041(19) -0.03(2) -0.007(17) C892 0.08(3) 0.07(3) 0.14(3) 0.01(2) 0.00(2) -0.013(17) N891 0.07(2) 0.10(3) 0.11(2) -0.021(17) -0.003(18) -0.002(15) C890 0.09(3) 0.07(3) 0.14(3) -0.031(19) -0.04(2) -0.019(17) C889 0.08(3) 0.07(2) 0.14(3) 0.00(2) -0.02(2) -0.031(16) C888 0.13(4) 0.10(3) 0.14(3) -0.02(2) -0.06(3) 0.00(2) C887 0.13(4) 0.05(3) 0.14(3) 0.01(2) -0.03(3) -0.025(18) C886 0.11(3) 0.11(3) 0.14(3) 0.02(3) -0.03(3) -0.02(2) C885 0.09(3) 0.06(2) 0.11(3) -0.02(2) -0.03(2) -0.020(17) O266 0.077(19) 0.11(3) 0.15(3) -0.03(2) -0.06(2) 0.013(16) O227 0.12(2) 0.19(4) 0.18(4) -0.08(3) -0.05(2) 0.01(2) O296 0.12(2) 0.15(3) 0.11(3) -0.06(2) -0.05(2) -0.018(19) O812 0.14(3) 0.11(3) 0.18(4) -0.01(3) -0.09(3) 0.04(2) N512 0.08(2) 0.09(3) 0.18(4) -0.03(2) -0.05(2) -0.012(19) O931 0.09(2) 0.15(3) 0.18(4) -0.05(2) -0.03(2) -0.05(2) N864 0.10(2) 0.11(3) 0.10(3) -0.025(18) -0.048(17) -0.011(19) C863 0.12(3) 0.10(3) 0.11(3) -0.03(2) -0.05(2) -0.01(2) C862 0.08(2) 0.09(3) 0.12(3) -0.01(2) -0.043(19) -0.042(18) C861 0.10(3) 0.13(4) 0.12(4) -0.03(2) -0.03(2) -0.01(3) C860 0.12(3) 0.09(3) 0.13(4) -0.02(2) -0.01(2) -0.03(2) C859 0.15(3) 0.12(4) 0.11(3) -0.04(2) -0.02(2) 0.01(2) O731 0.11(2) 0.11(3) 0.18(3) -0.03(2) -0.04(2) -0.040(17) S641 0.17(2) 0.148(18) 0.19(2) -0.019(15) -0.044(17) -0.052(14) O425 0.11(2) 0.11(3) 0.20(3) -0.03(2) -0.05(2) 0.016(18) C504 0.10(3) 0.08(3) 0.14(2) -0.051(19) -0.06(2) -0.002(19) N509 0.08(2) 0.073(18) 0.14(2) -0.045(16) -0.047(18) -0.032(14) C508 0.089(17) 0.091(17) 0.150(19) -0.036(14) -0.037(15) -0.014(12) C507 0.13(3) 0.09(3) 0.15(3) -0.04(2) -0.04(3) -0.01(2) C506 0.14(4) 0.06(2) 0.16(3) -0.02(2) -0.01(3) -0.01(2) C505 0.089(17) 0.091(17) 0.150(19) -0.036(14) -0.037(15) -0.014(12) C228 0.09(3) 0.11(3) 0.12(4) -0.07(3) -0.03(2) -0.01(2) O27B 0.12(3) 0.19(3) 0.15(4) -0.03(3) -0.02(2) -0.04(2) O46B 0.11(3) 0.16(4) 0.17(4) 0.03(3) -0.01(3) -0.04(2) O883 0.10(3) 0.19(4) 0.17(4) -0.08(3) -0.04(2) 0.01(2) O13A 0.12(3) 0.13(3) 0.15(4) 0.02(3) -0.06(3) -0.03(2) O212 0.07(2) 0.10(3) 0.14(3) -0.04(2) -0.007(18) -0.023(17) S678 0.24(3) 0.22(3) 0.19(3) -0.06(2) -0.05(2) -0.04(2) O343 0.14(3) 0.15(4) 0.24(5) -0.02(3) -0.04(3) -0.01(3) O256 0.14(3) 0.10(2) 0.18(3) -0.04(2) -0.06(2) -0.027(19) O330 0.085(18) 0.083(17) 0.15(3) -0.024(17) -0.047(16) -0.009(14) O26B 0.11(2) 0.10(2) 0.11(3) -0.026(19) -0.015(18) 0.002(16) C299 0.09(2) 0.18(3) 0.13(3) 0.02(2) -0.04(2) -0.04(2) C204 0.11(3) 0.10(4) 0.16(5) 0.01(3) -0.07(2) 0.00(3) C865 0.05(3) 0.11(4) 0.19(5) -0.01(3) 0.00(3) -0.04(2) O629 0.11(2) 0.14(3) 0.14(3) -0.06(2) -0.04(2) 0.00(2) N112 0.12(3) 0.15(4) 0.13(3) -0.01(3) -0.02(2) -0.04(3) O826 0.16(3) 0.09(2) 0.12(3) -0.003(19) -0.02(3) 0.01(2) O29B 0.14(3) 0.16(4) 0.15(4) -0.04(3) -0.02(3) -0.06(3) O533 0.16(3) 0.09(3) 0.17(3) 0.01(2) -0.05(2) -0.04(2) O283 0.12(3) 0.08(3) 0.18(4) -0.01(2) -0.01(2) -0.015(17) O896 0.11(2) 0.17(4) 0.09(3) 0.01(2) -0.014(19) -0.03(2) N813 0.10(3) 0.11(3) 0.11(3) 0.00(2) -0.08(3) -0.04(2) O429 0.10(2) 0.11(2) 0.17(3) -0.01(2) -0.06(2) -0.031(17) O67A 0.14(3) 0.17(3) 0.12(3) 0.01(3) -0.05(2) -0.05(3) N3B 0.12(4) 0.17(5) 0.22(6) 0.02(4) -0.06(4) 0.01(3) O30A 0.13(3) 0.24(5) 0.18(5) -0.02(4) -0.07(4) -0.07(3) O300 0.082(19) 0.15(3) 0.12(3) -0.01(2) -0.046(19) -0.060(17) C32B 0.05(3) 0.13(3) 0.13(2) 0.00(2) -0.03(2) -0.030(18) O528 0.11(2) 0.13(3) 0.13(3) 0.01(2) -0.051(19) -0.018(15) O229 0.083(19) 0.11(2) 0.12(3) -0.037(18) -0.007(18) -0.004(15) O357 0.14(3) 0.10(3) 0.24(5) -0.04(3) -0.07(3) 0.01(2) N301 0.13(3) 0.25(4) 0.15(4) 0.05(3) -0.02(2) 0.00(3) N327 0.10(2) 0.08(3) 0.10(3) -0.019(19) -0.03(2) -0.026(15) O326 0.23(4) 0.26(5) 0.12(3) -0.01(3) -0.06(3) -0.10(4) N220 0.15(3) 0.10(3) 0.19(3) -0.02(2) -0.03(2) 0.010(19) C221 0.12(3) 0.09(3) 0.15(2) -0.04(2) -0.08(2) 0.01(2) C222 0.091(17) 0.096(17) 0.16(2) -0.034(14) -0.052(15) -0.013(12) C223 0.09(3) 0.08(2) 0.15(3) -0.039(18) -0.05(2) -0.026(15) C218 0.07(3) 0.12(3) 0.17(2) -0.04(2) -0.06(2) 0.000(18) C219 0.091(17) 0.096(17) 0.16(2) -0.034(14) -0.052(15) -0.013(12) C214 0.09(3) 0.16(4) 0.15(3) -0.04(2) -0.07(3) 0.02(2) C215 0.11(3) 0.11(3) 0.17(3) -0.04(2) -0.05(2) 0.01(2) C217 0.091(17) 0.096(17) 0.16(2) -0.034(14) -0.052(15) -0.013(12) C216 0.09(3) 0.11(3) 0.15(3) -0.051(19) -0.06(2) -0.006(18) O15X 0.17(3) 0.20(4) 0.16(4) -0.04(3) -0.04(3) 0.02(3) O132 0.13(2) 0.10(2) 0.10(3) 0.01(2) -0.03(2) -0.006(17) O226 0.119(18) 0.13(2) 0.13(2) -0.022(17) -0.024(16) -0.028(15) O155 0.10(2) 0.13(3) 0.17(4) 0.01(2) -0.02(2) -0.009(19) C738 0.09(3) 0.18(4) 0.16(5) -0.05(4) -0.06(3) -0.01(3) N21 0.13(3) 0.12(3) 0.18(3) -0.09(3) -0.06(2) 0.00(2) C22 0.07(3) 0.08(3) 0.18(4) -0.04(3) -0.03(2) -0.03(2) C23 0.11(3) 0.14(5) 0.20(4) -0.02(4) -0.05(3) -0.03(2) C24 0.12(3) 0.08(3) 0.14(3) 0.00(3) -0.03(2) -0.03(2) C19 0.10(3) 0.13(4) 0.14(3) -0.03(3) -0.04(2) -0.07(2) C20 0.16(4) 0.21(6) 0.13(3) -0.08(3) -0.04(2) 0.04(3) C15 0.11(3) 0.07(3) 0.14(3) -0.06(3) -0.03(2) -0.03(2) C16 0.13(3) 0.15(5) 0.14(4) -0.05(4) -0.03(3) 0.01(3) C17 0.18(4) 0.17(5) 0.14(4) -0.04(4) -0.06(3) -0.01(3) C18 0.15(4) 0.19(6) 0.16(4) -0.03(4) -0.03(3) 0.00(3) O727 0.13(3) 0.14(3) 0.24(4) -0.03(2) -0.11(3) 0.00(2) O17X 0.12(2) 0.15(3) 0.13(3) -0.02(2) -0.03(2) -0.02(2) O856 0.10(2) 0.13(3) 0.12(3) -0.02(3) -0.04(2) -0.003(18) N68 0.12(3) 0.19(4) 0.23(5) -0.06(3) -0.05(3) -0.01(2) C277 0.092(15) 0.108(19) 0.131(18) -0.027(16) -0.016(14) -0.018(11) C276 0.092(15) 0.108(19) 0.131(18) -0.027(16) -0.016(14) -0.018(11) C275 0.09(3) 0.11(3) 0.14(3) -0.01(3) 0.00(2) -0.019(18) N274 0.092(15) 0.108(19) 0.131(18) -0.027(16) -0.016(14) -0.018(11) C273 0.092(15) 0.108(19) 0.131(18) -0.027(16) -0.016(14) -0.018(11) C272 0.13(3) 0.17(4) 0.10(2) -0.06(2) -0.050(18) 0.01(2) C271 0.09(2) 0.16(3) 0.12(2) -0.025(19) -0.043(16) -0.033(17) C270 0.09(2) 0.16(3) 0.12(2) -0.025(19) -0.043(16) -0.033(17) C269 0.14(3) 0.10(4) 0.13(3) -0.03(3) -0.04(2) -0.02(2) C268 0.10(3) 0.15(4) 0.13(3) -0.03(3) -0.03(2) -0.01(2) N954 0.09(3) 0.15(4) 0.27(7) -0.07(4) -0.08(4) 0.00(3) C926 0.10(4) 0.20(5) 0.15(4) 0.01(3) -0.06(3) -0.07(3) O97A 0.14(3) 0.15(4) 0.21(5) -0.03(3) -0.04(3) 0.02(3) O27A 0.12(2) 0.11(2) 0.12(3) -0.027(19) -0.05(2) -0.005(18) N541 0.15(4) 0.14(4) 0.12(4) 0.01(3) -0.05(3) -0.01(3) O412 0.15(3) 0.22(4) 0.17(4) -0.05(3) -0.06(3) -0.08(3) N105 0.09(3) 0.15(4) 0.14(4) -0.03(3) -0.02(3) -0.04(2) C106 0.11(5) 0.25(7) 0.13(4) -0.07(5) 0.02(3) -0.09(5) C107 0.04(3) 0.21(6) 0.19(6) 0.01(5) -0.05(3) -0.01(3) C108 0.06(3) 0.13(5) 0.22(7) -0.04(4) -0.05(4) -0.01(3) C109 0.06(3) 0.12(4) 0.13(5) -0.01(3) -0.02(3) -0.03(3) C104 0.10(3) 0.13(4) 0.14(4) -0.02(3) -0.04(3) -0.03(3) O18X 0.10(2) 0.10(2) 0.24(4) -0.03(2) -0.08(2) -0.020(16) N257 0.07(2) 0.15(3) 0.16(4) -0.01(2) -0.03(2) -0.024(18) O338 0.09(2) 0.18(4) 0.12(4) -0.02(2) -0.04(2) -0.03(2) N928 0.12(3) 0.12(4) 0.12(3) -0.02(3) -0.03(3) -0.05(3) N867 0.08(2) 0.11(3) 0.13(3) -0.04(2) -0.03(2) -0.034(18) N210 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) C209 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) C208 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) C207 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) C206 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) C205 0.109(15) 0.091(17) 0.14(2) -0.023(15) -0.050(15) -0.016(10) O825 0.076(18) 0.08(2) 0.16(3) -0.025(17) -0.021(17) 0.010(15) O26A 0.15(3) 0.14(3) 0.16(4) 0.00(3) -0.06(3) -0.01(2) N353 0.14(4) 0.11(3) 0.17(5) 0.00(3) -0.08(3) -0.03(3) O101 0.16(4) 0.22(5) 0.13(4) 0.00(3) -0.06(3) -0.03(3) N529 0.07(2) 0.12(3) 0.13(3) 0.01(3) -0.06(2) -0.026(18) N728 0.07(2) 0.14(3) 0.12(3) 0.00(2) -0.05(2) -0.009(17) N884 0.10(3) 0.08(3) 0.14(4) -0.01(2) -0.01(3) -0.027(19) O666 0.11(3) 0.11(3) 0.20(4) -0.06(3) -0.04(3) 0.00(2) N457 0.07(3) 0.12(4) 0.33(6) -0.06(4) -0.07(3) -0.02(2) O67 0.07(2) 0.12(3) 0.26(4) -0.03(2) -0.07(2) -0.037(17) C157 0.10(3) 0.06(3) 0.23(6) -0.01(3) -0.09(3) -0.02(2) N156 0.10(3) 0.12(3) 0.14(4) -0.02(2) -0.03(3) 0.01(2) C465 0.07(3) 0.12(4) 0.12(5) -0.10(4) -0.01(3) 0.03(3) N830 0.14(3) 0.15(3) 0.16(4) -0.04(3) -0.06(2) -0.03(2) N755 0.07(3) 0.23(5) 0.19(6) -0.02(3) -0.07(3) -0.01(3) O545 0.08(2) 0.14(3) 0.16(3) -0.02(3) -0.05(2) -0.01(2) O28 0.16(3) 0.14(3) 0.22(5) 0.01(3) -0.07(3) -0.04(2) N492 0.043(18) 0.11(3) 0.150(18) -0.013(19) -0.010(17) -0.013(15) C493 0.06(3) 0.08(3) 0.16(2) -0.02(3) -0.03(2) -0.024(16) C494 0.06(3) 0.13(4) 0.16(3) -0.02(3) -0.03(3) 0.004(19) C495 0.06(3) 0.10(3) 0.17(3) 0.00(2) -0.02(2) -0.023(19) C490 0.06(2) 0.09(2) 0.17(3) -0.03(2) -0.04(2) -0.019(13) C491 0.088 0.073 0.142 0.000 0.000 0.000 C486 0.14(4) 0.10(4) 0.18(2) -0.03(2) -0.06(3) 0.01(3) C487 0.18(4) 0.08(4) 0.20(3) -0.07(3) -0.11(4) 0.01(2) C488 0.12(4) 0.06(3) 0.16(3) -0.02(3) -0.03(3) -0.017(19) C489 0.10(3) 0.08(3) 0.18(3) -0.03(3) -0.03(3) 0.00(2) C706 0.11(4) 0.10(4) 0.19(4) 0.03(3) -0.05(3) -0.04(2) C705 0.10(4) 0.17(5) 0.27(6) -0.06(4) -0.08(4) -0.04(3) C704 0.14(4) 0.13(4) 0.28(6) -0.07(4) -0.10(4) -0.01(3) C703 0.09(4) 0.11(4) 0.23(5) -0.02(3) -0.03(3) -0.03(2) N708 0.07(2) 0.13(3) 0.18(4) -0.02(3) -0.05(3) -0.033(18) C707 0.12(4) 0.10(4) 0.18(4) 0.02(3) -0.06(3) -0.04(2) O499 0.14(2) 0.084(19) 0.26(4) -0.024(19) -0.09(2) 0.009(15) C83A 0.13(4) 0.32(9) 0.16(4) 0.08(5) -0.08(4) -0.13(4) O8X 0.18(4) 0.15(3) 0.28(6) -0.05(3) -0.13(4) 0.01(3) N230 0.061(19) 0.07(2) 0.14(3) -0.04(2) -0.026(18) 0.009(17) O802 0.09(2) 0.11(3) 0.14(3) -0.03(2) -0.04(2) -0.004(18) N803 0.10(3) 0.14(4) 0.16(5) 0.00(3) -0.06(3) 0.00(3) N932 0.11(3) 0.21(5) 0.16(5) -0.04(3) -0.05(3) 0.03(3) C231 0.11(3) 0.10(4) 0.15(4) 0.01(3) -0.05(2) 0.01(2) C232 0.09(2) 0.08(3) 0.19(4) 0.02(3) -0.08(2) -0.024(18) C233 0.15(4) 0.13(5) 0.21(6) 0.06(4) -0.05(3) 0.03(3) C234 0.15(4) 0.26(6) 0.14(5) 0.01(4) -0.07(3) 0.04(4) C235 0.10(3) 0.11(4) 0.17(4) -0.01(2) -0.06(2) -0.03(2) C236 0.09(2) 0.07(3) 0.16(4) -0.03(2) -0.05(2) -0.029(18) N237 0.11(2) 0.11(3) 0.13(3) -0.054(19) -0.067(19) 0.003(17) C238 0.12(3) 0.09(4) 0.13(4) -0.04(2) -0.05(2) -0.01(2) C239 0.13(3) 0.10(4) 0.16(4) -0.02(3) -0.06(3) -0.03(2) C240 0.12(3) 0.11(4) 0.15(4) -0.01(3) -0.04(2) -0.03(2) C211 0.07(4) 0.10(5) 0.21(7) -0.05(5) -0.02(4) -0.03(3) N85A 0.10(3) 0.13(3) 0.09(3) -0.02(2) -0.03(2) -0.05(2) N732 0.16(4) 0.09(3) 0.18(4) -0.03(3) -0.02(3) -0.04(3) O43 0.16(4) 0.19(5) 0.24(6) 0.02(4) -0.02(3) 0.01(3) O466 0.09(2) 0.09(2) 0.25(5) -0.03(3) -0.11(3) -0.008(17) O225 0.119(18) 0.13(2) 0.13(2) -0.022(17) -0.024(16) -0.028(15) O554 0.11(3) 0.28(6) 0.37(8) 0.11(6) -0.08(4) -0.07(3) O744 0.21(4) 0.24(4) 0.12(3) -0.04(3) -0.09(3) 0.05(3) C455 0.13(5) 0.15(6) 0.32(7) -0.05(4) -0.01(5) -0.05(3) O22X 0.11(2) 0.11(2) 0.19(3) -0.02(2) -0.04(2) -0.031(17) O28A 0.08(2) 0.08(2) 0.24(4) -0.02(2) -0.06(2) -0.002(16) C534 0.16(4) 0.17(4) 0.12(3) -0.02(3) -0.08(3) -0.03(3) O910 0.038(16) 0.19(4) 0.23(5) -0.08(3) -0.03(2) -0.009(19) N467 0.13(4) 0.18(5) 0.10(4) -0.04(3) -0.01(3) -0.03(3) C831 0.15(3) 0.14(4) 0.06(3) -0.02(2) -0.04(2) -0.03(2) C832 0.11(3) 0.15(4) 0.12(4) -0.01(3) -0.05(3) -0.04(2) C833 0.18(4) 0.09(3) 0.14(4) -0.01(2) -0.06(3) -0.06(3) C834 0.18(4) 0.09(3) 0.13(4) -0.01(2) -0.05(2) -0.07(2) C835 0.16(3) 0.10(4) 0.11(3) -0.01(2) -0.03(2) -0.07(2) C836 0.19(4) 0.11(4) 0.08(3) -0.03(2) -0.02(2) -0.02(2) N837 0.13(3) 0.12(3) 0.16(4) 0.00(2) -0.06(2) -0.06(2) C838 0.13(3) 0.15(5) 0.19(5) 0.01(3) -0.04(3) -0.06(3) C839 0.17(4) 0.14(4) 0.13(4) -0.04(3) -0.06(3) -0.06(3) C840 0.18(4) 0.10(4) 0.10(3) -0.04(3) -0.02(2) -0.07(2) N38 0.11(3) 0.12(3) 0.16(3) -0.02(3) -0.06(3) -0.034(18) C39 0.20(6) 0.18(6) 0.19(4) -0.05(4) -0.09(4) -0.03(4) C40 0.21(6) 0.24(7) 0.16(4) -0.06(4) -0.09(4) -0.02(4) C41 0.20(5) 0.12(5) 0.14(4) 0.02(3) -0.05(3) -0.06(3) C36 0.13(4) 0.14(4) 0.15(3) 0.00(3) -0.04(3) -0.03(2) C37 0.11(3) 0.14(4) 0.16(3) -0.01(3) -0.05(3) -0.04(2) C32 0.16(4) 0.11(5) 0.17(4) -0.02(3) -0.07(3) -0.03(3) C33 0.20(5) 0.05(4) 0.17(4) -0.03(3) -0.08(3) -0.04(2) C34 0.14(4) 0.14(4) 0.17(4) -0.02(4) -0.05(3) -0.02(3) C35 0.12(3) 0.12(4) 0.18(4) -0.02(3) -0.06(3) -0.04(2) O540 0.10(2) 0.13(3) 0.15(3) -0.02(2) -0.04(2) -0.006(19) C154 0.14(3) 0.09(4) 0.18(5) -0.02(3) -0.06(3) -0.02(3) C503 0.03(2) 0.14(4) 0.11(4) 0.00(2) -0.04(2) -0.02(2) N68A 0.046(18) 0.07(3) 0.14(3) -0.02(2) 0.00(2) -0.026(17) C539 0.05(3) 0.13(4) 0.12(3) -0.05(2) 0.00(2) 0.05(2) C709 0.16(7) 0.11(6) 0.20(9) -0.06(6) -0.01(7) -0.04(4) C49 0.08(2) 0.09(3) 0.14(4) -0.03(3) -0.02(3) -0.031(17) N52B 0.16(4) 0.15(4) 0.15(4) -0.03(3) -0.05(4) -0.02(3) O898 0.11(2) 0.15(3) 0.11(3) 0.00(2) 0.01(2) -0.03(2) N339 0.17(4) 0.15(4) 0.22(6) -0.07(3) -0.09(4) 0.01(3) C282 0.08(3) 0.09(4) 0.14(4) -0.02(3) -0.01(3) -0.035(19) N4A 0.19(5) 0.18(5) 0.26(6) -0.05(5) -0.09(4) -0.02(4) C948 0.17(5) 0.15(5) 0.15(6) -0.04(4) -0.06(4) 0.03(4) O57A 0.09(2) 0.15(3) 0.26(5) -0.08(3) -0.01(2) -0.010(18) O45 0.16(3) 0.24(3) 0.19(3) 0.00(3) -0.09(2) -0.03(2) N30B 0.09(3) 0.09(3) 0.12(3) -0.05(2) -0.02(2) 0.003(19) O482 0.37(6) 0.21(5) 0.18(5) -0.03(4) -0.09(4) 0.03(4) O23X 0.10(2) 0.17(4) 0.28(6) -0.03(3) -0.07(3) 0.00(2) O844 0.17(2) 0.23(3) 0.13(2) 0.02(2) -0.057(19) -0.09(2) C4B 0.14(4) 0.09(4) 0.23(7) -0.09(4) -0.08(4) 0.03(3) O26 0.17(3) 0.22(4) 0.17(4) 0.03(3) -0.06(3) -0.04(3) N430 0.057(18) 0.06(2) 0.12(3) -0.029(18) -0.036(18) -0.022(15) O843 0.17(2) 0.23(3) 0.13(2) 0.02(2) -0.057(19) -0.09(2) C303 0.06(3) 0.11(4) 0.15(5) 0.03(3) 0.01(3) -0.04(3) N308 0.12(4) 0.09(3) 0.21(5) -0.01(3) -0.08(5) -0.02(3) C307 0.04(3) 0.09(4) 0.16(6) -0.05(4) -0.01(3) -0.02(3) C306 0.10(4) 0.11(5) 0.19(7) -0.02(4) 0.00(5) -0.05(3) C305 0.16(4) 0.11(3) 0.21(7) 0.01(3) -0.02(4) -0.03(4) C304 0.16(4) 0.11(3) 0.21(7) 0.01(3) -0.02(4) -0.03(4) O99A 0.13(3) 0.15(3) 0.29(6) -0.07(4) -0.12(4) 0.02(2) O4X 0.18(4) 0.20(4) 0.17(4) -0.02(3) -0.03(3) -0.03(3) C152 0.11(3) 0.10(4) 0.22(6) -0.07(4) -0.04(3) 0.02(3) C309 0.09(3) 0.20(7) 0.26(9) -0.04(6) -0.06(4) -0.04(4) C855 0.04(3) 0.14(5) 0.10(5) -0.04(4) -0.03(3) -0.01(3) N85 0.045(19) 0.11(3) 0.19(4) -0.07(3) -0.04(2) 0.000(18) O84A 0.20(4) 0.34(7) 0.17(4) 0.02(5) -0.11(4) 0.00(4) C858 0.10(3) 0.12(4) 0.07(3) 0.01(2) -0.01(2) 0.01(3) O20X 0.11(2) 0.13(3) 0.19(4) -0.03(2) -0.04(2) -0.038(19) C950 0.13(3) 0.18(4) 0.14(4) 0.00(3) -0.05(3) -0.01(3) C902 0.06(3) 0.18(5) 0.13(5) -0.03(4) -0.04(3) 0.01(3) N31A 0.14(4) 0.25(7) 0.27(7) 0.03(6) -0.11(5) -0.12(5) N857 0.16(4) 0.14(4) 0.14(4) -0.03(3) -0.05(3) -0.03(3) C351 0.14(5) 0.12(5) 0.21(6) -0.03(5) -0.13(5) 0.00(4) N267 0.06(2) 0.11(3) 0.19(4) 0.01(3) -0.06(2) -0.005(18) C628 0.12(4) 0.08(3) 0.15(4) -0.06(3) -0.05(2) -0.01(3) C726 0.07(2) 0.08(3) 0.21(4) -0.04(2) -0.06(3) -0.028(17) C702 0.06(2) 0.20(5) 0.13(4) 0.01(4) -0.03(3) -0.02(3) C1 0.04(3) 0.28(8) 0.29(8) -0.05(6) 0.00(4) -0.07(4) N532 0.12(3) 0.14(3) 0.12(2) -0.03(2) -0.06(2) -0.01(2) C938 0.11(5) 0.26(7) 0.15(6) 0.03(5) -0.05(4) 0.06(5) C354 0.19(4) 0.13(3) 0.25(6) -0.01(4) -0.15(4) -0.02(3) C285 0.06(3) 0.10(3) 0.15(3) -0.02(2) -0.03(2) -0.032(17) C286 0.06(2) 0.08(3) 0.17(3) -0.03(2) -0.05(2) -0.02(2) C287 0.08(3) 0.08(3) 0.16(3) -0.02(2) -0.06(2) -0.031(17) C288 0.08(3) 0.10(3) 0.15(3) 0.00(2) -0.03(2) -0.029(17) C289 0.08(2) 0.09(2) 0.13(2) -0.030(15) -0.047(17) -0.024(13) C290 0.09(3) 0.10(3) 0.13(2) -0.02(2) -0.03(2) -0.015(18) N291 0.08(2) 0.10(2) 0.14(2) -0.022(17) -0.058(19) -0.043(15) C292 0.13(3) 0.09(3) 0.12(2) -0.03(2) -0.06(3) -0.031(18) C293 0.16(4) 0.11(3) 0.11(2) -0.05(2) -0.09(2) -0.01(2) C294 0.08(2) 0.09(2) 0.13(2) -0.030(15) -0.047(17) -0.024(13) C933 0.16(5) 0.13(5) 0.22(7) -0.03(4) -0.11(5) -0.02(4) O33B 0.067(19) 0.16(3) 0.12(3) -0.03(2) -0.046(17) 0.002(16) C134 0.11(3) 0.23(4) 0.18(5) -0.05(4) -0.05(4) -0.08(3) N58A 0.042(18) 0.10(2) 0.08(2) -0.01(2) -0.009(18) -0.032(15) O279 0.15(3) 0.17(4) 0.22(5) 0.02(3) -0.08(3) -0.08(3) O958 0.14(3) 0.14(3) 0.20(4) -0.04(2) -0.10(3) 0.01(2) O25B 0.15(3) 0.22(4) 0.10(3) -0.05(2) -0.03(2) -0.05(3) O98A 0.09(2) 0.22(4) 0.16(4) -0.01(3) -0.01(2) -0.04(2) C960 0.14(4) 0.12(4) 0.17(6) 0.01(4) -0.07(4) -0.04(3) C662 0.07(3) 0.18(4) 0.17(4) -0.08(3) 0.00(2) -0.04(2) C661 0.11(4) 0.17(4) 0.20(4) -0.10(4) -0.03(3) -0.07(3) C660 0.14(4) 0.20(5) 0.15(4) -0.06(3) -0.02(4) -0.05(3) C659 0.12(4) 0.09(3) 0.13(4) -0.01(3) -0.02(3) -0.06(2) N664 0.10(3) 0.10(3) 0.13(3) -0.05(2) -0.02(2) -0.021(18) C663 0.07(3) 0.11(4) 0.15(4) -0.04(3) -0.01(3) -0.042(18) C1B 0.06(3) 0.11(4) 0.12(4) -0.01(3) -0.02(3) -0.03(2) C807 0.08(3) 0.11(3) 0.11(3) -0.04(3) 0.00(2) -0.037(19) C806 0.11(3) 0.13(4) 0.11(3) -0.01(3) 0.01(2) -0.02(2) C805 0.12(3) 0.12(4) 0.10(3) -0.04(3) -0.02(2) -0.03(2) N810 0.10(2) 0.08(2) 0.11(2) -0.03(2) -0.03(2) -0.037(15) C809 0.13(4) 0.11(4) 0.11(3) -0.02(3) 0.00(3) 0.00(2) C808 0.08(3) 0.15(4) 0.10(3) -0.04(3) 0.00(2) -0.02(2) C10A 0.16(5) 0.18(6) 0.27(6) 0.00(5) -0.16(4) -0.04(4) C9A 0.17(6) 0.22(8) 0.31(6) 0.06(5) -0.16(5) -0.05(4) C8A 0.23(7) 0.22(7) 0.34(7) 0.01(6) -0.21(6) 0.00(5) C7A 0.19(5) 0.13(5) 0.34(6) -0.03(4) -0.22(5) 0.00(3) C6A 0.10(4) 0.13(5) 0.31(6) 0.00(4) -0.13(4) -0.03(2) N11A 0.13(4) 0.19(5) 0.28(6) 0.02(4) -0.13(4) 0.02(3) C329 0.085(18) 0.083(17) 0.15(3) -0.024(17) -0.047(16) -0.009(14) O44 0.16(3) 0.24(3) 0.19(3) 0.00(3) -0.09(2) -0.03(2) C31B 0.12(3) 0.10(3) 0.13(3) -0.01(2) -0.03(2) -0.04(2) C43B 0.25(7) 0.09(4) 0.18(7) -0.04(3) -0.04(5) -0.03(3) O644 0.21(5) 0.31(7) 0.22(6) -0.06(5) -0.08(4) 0.07(5) N555 0.15(4) 0.14(4) 0.15(4) -0.02(3) -0.08(3) 0.01(3) N4 0.11(3) 0.15(4) 0.15(4) -0.01(3) -0.04(3) -0.05(2) C935 0.11(3) 0.10(3) 0.09(4) 0.00(3) 0.00(3) -0.02(2) O923 0.32(7) 0.16(5) 0.49(10) 0.04(4) -0.23(7) -0.06(4) N358 0.08(2) 0.15(4) 0.18(5) 0.02(3) -0.04(3) -0.01(2) C934 0.07(3) 0.14(4) 0.09(4) 0.01(3) -0.06(3) -0.03(2) N560 0.14(3) 0.21(4) 0.14(3) -0.06(3) -0.09(3) 0.02(2) O446 0.17(3) 0.15(3) 0.24(5) 0.02(3) -0.11(3) -0.06(3) O866 0.13(3) 0.13(3) 0.17(4) -0.03(2) -0.04(2) -0.03(2) C340 0.12(4) 0.16(5) 0.15(6) 0.03(4) -0.04(3) -0.01(3) O9X 0.20(4) 0.15(3) 0.18(4) -0.02(3) -0.01(3) -0.02(3) C458 0.05(3) 0.22(6) 0.21(6) -0.13(4) -0.04(3) 0.03(3) C45B 0.16(5) 0.16(5) 0.14(6) -0.04(4) -0.08(5) -0.02(3) C743 0.04(2) 0.18(3) 0.08(3) -0.01(2) 0.01(2) -0.01(3) O402 0.12(3) 0.18(3) 0.22(3) -0.04(3) -0.04(3) -0.05(2) O3X 0.15(4) 0.41(9) 0.43(10) -0.25(8) -0.12(5) 0.00(5) C801 0.14(4) 0.12(5) 0.08(4) 0.00(3) -0.06(2) -0.03(4) C12A 0.06(4) 0.14(6) 0.24(11) -0.01(8) -0.05(6) -0.03(3) C10 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) C9 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) C8 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) C7 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) C6 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) N11 0.14(2) 0.24(3) 0.18(3) -0.01(2) -0.07(2) -0.07(2) O6X 0.24(5) 0.22(5) 0.43(9) 0.11(5) -0.24(6) -0.10(4) N92A 0.11(3) 0.12(3) 0.14(3) 0.00(2) -0.04(2) -0.053(19) C93A 0.12(4) 0.12(4) 0.14(3) 0.00(3) -0.05(3) -0.04(2) C94A 0.14(4) 0.10(4) 0.10(3) -0.02(2) -0.05(3) -0.04(2) C95A 0.14(3) 0.13(4) 0.10(3) -0.02(2) -0.05(3) -0.07(2) C90A 0.14(4) 0.14(4) 0.10(3) -0.02(3) -0.04(3) -0.03(2) C91A 0.11(3) 0.12(4) 0.16(3) -0.03(3) -0.05(2) -0.052(18) C86A 0.04(3) 0.16(4) 0.15(3) -0.04(3) -0.02(2) -0.04(2) C87A 0.11(3) 0.13(4) 0.13(3) -0.01(3) 0.00(3) -0.07(2) C88A 0.14(4) 0.15(4) 0.10(3) -0.06(3) -0.01(3) -0.03(2) C89A 0.15(4) 0.16(4) 0.10(3) -0.03(3) -0.03(3) -0.06(2) O681 0.19(4) 0.21(4) 0.21(5) -0.03(3) -0.08(3) -0.03(3) C356 0.19(4) 0.13(3) 0.25(6) -0.01(4) -0.15(4) -0.02(3) C542 0.08(3) 0.13(5) 0.12(4) -0.01(3) -0.05(3) 0.02(3) O679 0.46(13) 0.29(9) 0.19(6) -0.12(6) -0.04(7) -0.07(8) O1X 0.16(3) 0.10(3) 0.25(5) 0.01(3) -0.05(3) -0.01(2) O297 0.09(2) 0.12(3) 0.17(4) -0.02(2) -0.02(2) -0.03(2) O11X 0.089(18) 0.16(3) 0.13(3) -0.02(2) -0.041(18) -0.016(17) C730 0.08(2) 0.10(2) 0.16(3) -0.02(2) -0.02(2) -0.041(16) O27 0.15(3) 0.24(4) 0.25(6) -0.01(4) -0.04(3) -0.05(3) C946 0.11(3) 0.08(4) 0.15(5) -0.02(3) -0.04(3) -0.01(2) C51C 0.20(5) 0.13(5) 0.22(6) -0.04(4) -0.11(5) -0.06(4) C59B 0.21(7) 0.22(8) 0.15(6) -0.02(5) -0.08(5) -0.07(6) N151 0.15(3) 0.06(3) 0.17(4) -0.05(2) -0.07(3) 0.01(2) C947 0.12(4) 0.10(4) 0.14(5) -0.02(3) 0.00(3) -0.05(3) N57B 0.21(4) 0.13(3) 0.22(5) -0.04(3) -0.05(3) -0.06(3) C139 0.13(3) 0.20(4) 0.15(6) 0.04(4) -0.01(4) -0.05(3) C359 0.13(5) 0.17(5) 0.25(9) 0.07(6) -0.07(6) -0.05(4) C248 0.12(4) 0.13(5) 0.23(7) -0.05(5) -0.09(5) -0.04(4) C250 0.12(3) 0.05(3) 0.19(3) -0.01(2) -0.06(3) -0.02(2) C249 0.13(3) 0.09(3) 0.16(3) -0.01(2) -0.06(3) -0.01(2) N254 0.09(3) 0.08(2) 0.19(3) 0.01(2) -0.05(2) -0.018(16) C253 0.10(3) 0.12(4) 0.19(3) 0.00(3) -0.04(3) 0.01(2) C252 0.17(4) 0.09(4) 0.18(4) -0.02(2) -0.07(3) 0.01(2) C251 0.15(4) 0.02(2) 0.18(4) 0.01(2) -0.06(3) -0.025(18) C428 0.12(4) 0.06(3) 0.17(4) -0.04(3) -0.07(3) 0.00(2) N464 0.07(2) 0.12(3) 0.14(4) 0.00(3) -0.02(2) -0.01(2) C463 0.10(2) 0.13(4) 0.19(5) -0.05(4) -0.04(3) 0.00(2) C462 0.10(2) 0.13(4) 0.19(5) -0.05(4) -0.04(3) 0.00(2) C461 0.09(4) 0.17(7) 0.20(7) -0.03(5) -0.01(4) -0.01(4) C460 0.07(3) 0.14(4) 0.19(5) 0.04(4) -0.04(3) -0.04(3) C459 0.06(3) 0.10(3) 0.19(5) 0.01(3) -0.05(3) -0.04(2) O897 0.13(3) 0.14(3) 0.10(3) -0.01(2) -0.05(2) -0.02(2) C531 0.15(4) 0.12(4) 0.14(3) -0.01(3) -0.08(3) -0.02(2) C848 0.15(5) 0.13(5) 0.16(6) -0.05(4) -0.04(4) -0.04(3) O310 0.10(3) 0.18(4) 0.24(5) 0.04(3) -0.04(3) -0.02(3) N213 0.12(3) 0.11(4) 0.13(4) -0.02(3) -0.03(3) -0.03(3) N701 0.055(19) 0.11(3) 0.17(3) -0.03(3) -0.02(2) -0.010(17) N711 0.08(3) 0.14(4) 0.18(5) 0.01(3) -0.05(3) -0.03(2) C527 0.086(17) 0.09(2) 0.11(2) -0.029(19) -0.047(18) -0.033(11) N13B 0.08(2) 0.09(3) 0.17(4) -0.03(2) -0.06(2) -0.020(16) O953 0.27(6) 0.46(10) 0.30(7) -0.06(6) -0.13(5) -0.23(7) C28B 0.11(5) 0.17(7) 0.17(8) -0.02(6) 0.02(5) 0.00(4) N20B 0.09(3) 0.11(3) 0.10(3) 0.00(2) -0.05(2) -0.05(2) C21B 0.05(3) 0.16(5) 0.14(6) 0.03(4) -0.05(4) -0.01(3) C22B 0.08(3) 0.08(3) 0.12(4) -0.04(3) 0.00(3) -0.01(2) C23B 0.07(3) 0.19(6) 0.13(5) 0.00(4) -0.01(3) -0.05(3) C18B 0.11(4) 0.14(4) 0.11(3) -0.02(3) -0.03(3) -0.02(3) C19B 0.08(3) 0.13(4) 0.10(3) -0.01(3) -0.03(3) -0.02(2) C14B 0.08(3) 0.14(4) 0.09(3) -0.01(3) 0.00(3) -0.02(2) C15B 0.11(3) 0.15(4) 0.12(3) -0.01(3) -0.04(3) -0.01(3) C16B 0.14(4) 0.17(5) 0.10(3) 0.02(3) -0.01(3) 0.02(3) C17B 0.10(3) 0.09(3) 0.11(3) -0.02(2) -0.04(2) -0.036(19) N502 0.08(2) 0.15(4) 0.09(3) -0.01(2) -0.04(2) -0.03(2) S922 0.139(16) 0.23(2) 0.21(2) 0.04(2) -0.072(16) -0.027(16) O927 0.12(3) 0.09(2) 0.14(3) 0.02(2) -0.07(2) -0.032(18) C255 0.15(5) 0.16(4) 0.19(4) -0.01(3) -0.02(3) 0.03(3) C814 0.07(2) 0.09(3) 0.14(3) -0.03(2) -0.05(2) -0.038(16) C815 0.09(3) 0.08(3) 0.13(3) -0.03(2) -0.05(2) -0.03(2) C816 0.07(2) 0.09(3) 0.13(3) -0.02(2) -0.04(2) -0.042(16) C817 0.06(2) 0.10(3) 0.13(3) 0.00(2) -0.03(2) -0.036(17) C818 0.11(4) 0.14(4) 0.12(3) 0.01(2) -0.03(2) -0.01(2) C819 0.05(2) 0.13(3) 0.12(3) 0.01(2) -0.038(19) -0.017(16) N820 0.055(18) 0.10(2) 0.10(2) -0.014(15) -0.033(16) -0.026(13) C821 0.08(3) 0.10(3) 0.14(3) 0.01(3) -0.01(2) -0.015(18) C822 0.12(4) 0.11(3) 0.13(3) -0.02(2) -0.01(3) 0.01(3) C823 0.14(4) 0.10(3) 0.12(3) -0.02(2) -0.04(3) -0.03(2) N413 0.08(3) 0.13(4) 0.22(4) 0.00(3) -0.07(3) -0.06(2) C55B 0.14(4) 0.10(3) 0.15(5) -0.06(3) -0.02(3) -0.01(2) O47A 0.19(4) 0.20(5) 0.25(6) 0.03(4) -0.09(4) -0.01(3) O56B 0.15(3) 0.21(4) 0.20(5) 0.02(3) -0.02(3) -0.07(3) O683 0.10(3) 0.20(4) 0.26(5) -0.02(3) -0.05(3) -0.02(3) O352 0.43(9) 0.29(7) 0.21(6) 0.01(5) -0.13(5) -0.17(7) C200 0.15(4) 0.11(4) 0.23(7) -0.04(4) -0.11(4) 0.00(3) O511 0.074(17) 0.09(2) 0.18(3) -0.020(17) -0.041(18) -0.024(14) C757 0.17(4) 0.26(5) 0.25(6) -0.06(5) -0.09(4) -0.06(4) N247 0.05(2) 0.10(3) 0.12(3) 0.00(2) -0.02(2) -0.010(17) S479 0.20(2) 0.15(2) 0.28(3) 0.05(2) -0.12(2) -0.036(17) O481 0.30(6) 0.17(5) 0.35(7) 0.07(4) -0.08(5) 0.02(4) N613 0.10(3) 0.12(3) 0.12(3) 0.01(3) -0.02(2) -0.05(2) S722 0.159(17) 0.24(3) 0.37(4) -0.12(3) -0.14(2) 0.038(16) O723 0.13(2) 0.20(3) 0.36(4) -0.10(3) -0.14(3) 0.036(17) O724 0.13(2) 0.20(3) 0.36(4) -0.10(3) -0.14(3) 0.036(17) S79A 0.21(2) 0.19(2) 0.22(3) -0.01(2) -0.12(2) -0.011(17) O81A 0.35(6) 0.20(5) 0.31(8) -0.02(4) -0.20(6) -0.02(4) O82A 0.24(4) 0.16(4) 0.17(4) 0.03(3) -0.11(3) -0.02(3) S241 0.18(2) 0.24(3) 0.15(2) 0.01(2) -0.059(17) -0.053(19) C325 0.12(4) 0.12(4) 0.12(3) 0.00(3) -0.06(3) -0.07(3) N48 0.07(2) 0.13(4) 0.21(5) -0.06(3) -0.04(3) -0.011(18) C56 0.16(6) 0.12(5) 0.16(5) -0.04(3) -0.08(4) -0.05(4) O47 0.26(5) 0.27(6) 0.19(4) -0.15(4) -0.08(4) 0.03(4) S79 0.21(3) 0.25(4) 0.32(5) -0.12(3) -0.09(3) 0.00(3) O57 0.12(3) 0.22(5) 0.19(5) 0.03(4) -0.04(3) -0.05(3) O111 0.12(3) 0.18(3) 0.12(3) -0.03(3) -0.04(3) -0.04(2) C110 0.09(3) 0.15(5) 0.11(4) 0.00(3) -0.01(3) -0.06(3) C930 0.10(4) 0.18(5) 0.15(4) -0.02(3) -0.04(3) -0.04(4) C929 0.13(4) 0.09(4) 0.18(4) -0.02(3) -0.06(4) -0.01(3) O880 0.26(6) 0.16(5) 0.36(9) -0.08(5) -0.06(6) -0.01(4) S878 0.122(18) 0.29(4) 0.28(4) -0.02(3) -0.03(2) 0.015(19) Ca1 0.127(8) 0.138(10) 0.163(12) -0.024(8) -0.054(8) -0.013(7) S159 0.117(11) 0.140(14) 0.24(2) -0.050(13) -0.067(12) -0.005(9) Ca2 0.132(9) 0.161(12) 0.211(16) -0.048(10) -0.052(10) -0.003(8) Ca0A 0.177(13) 0.28(2) 0.177(16) -0.032(14) -0.052(11) -0.040(12) N750 0.09(3) 0.22(5) 0.17(4) 0.01(4) -0.03(3) 0.01(3) C751 0.12(3) 0.22(7) 0.08(4) -0.01(4) -0.02(3) -0.03(4) C144 0.14(4) 0.17(5) 0.27(5) -0.04(3) -0.09(4) -0.02(4) O150 0.23(4) 0.19(4) 0.18(4) -0.04(3) -0.11(3) 0.02(3) C551 0.22(6) 0.13(6) 0.14(6) 0.01(4) -0.05(5) 0.01(4) N311 0.14(4) 0.09(3) 0.23(6) -0.03(4) -0.07(4) -0.02(3) N146 0.20(4) 0.17(5) 0.34(6) -0.01(4) -0.10(5) 0.05(4) N133 0.12(2) 0.18(3) 0.13(4) -0.04(3) -0.03(3) -0.09(2) C131 0.18(5) 0.09(3) 0.12(3) 0.04(3) -0.06(3) -0.05(3) C130 0.16(4) 0.12(4) 0.15(4) -0.02(3) -0.05(3) -0.06(3) O749 0.13(3) 0.14(3) 0.21(4) 0.00(3) -0.07(3) 0.00(2) O696 0.28(5) 0.34(7) 0.39(12) 0.16(7) -0.12(6) -0.05(6) N34B 0.08(2) 0.09(2) 0.13(2) -0.01(2) -0.02(2) -0.021(18) C315 0.19(5) 0.12(4) 0.25(4) -0.09(3) -0.13(4) 0.01(3) C314 0.16(4) 0.07(4) 0.25(5) -0.04(3) -0.06(4) -0.01(3) C313 0.12(4) 0.08(4) 0.24(4) -0.02(3) -0.05(3) -0.03(2) C312 0.09(3) 0.09(4) 0.19(3) 0.01(3) -0.01(3) -0.049(18) C317 0.12(4) 0.17(4) 0.18(3) -0.02(3) -0.06(3) -0.01(2) C316 0.18(5) 0.13(4) 0.19(3) -0.06(3) -0.10(3) 0.01(3) C2B 0.17(4) 0.12(4) 0.18(3) -0.04(3) -0.11(3) -0.01(2) C320 0.18(4) 0.15(4) 0.17(3) 0.05(3) -0.02(3) 0.01(3) C319 0.11(3) 0.13(4) 0.15(3) 0.00(3) -0.06(3) -0.04(2) N318 0.08(2) 0.15(3) 0.16(3) -0.02(2) -0.07(2) -0.030(17) O145 0.13(3) 0.08(2) 0.26(5) -0.03(2) -0.07(3) -0.007(18) O501 0.12(2) 0.10(3) 0.20(4) -0.01(3) -0.11(3) -0.007(19) C1A 0.13(5) 0.23(6) 0.28(7) -0.02(5) -0.01(4) 0.05(4) C500 0.11(4) 0.09(4) 0.22(5) 0.01(4) -0.11(3) -0.01(3) C149 0.15(5) 0.30(8) 0.12(5) -0.02(4) -0.04(3) -0.04(5) O2X 0.13(3) 0.16(3) 0.20(4) 0.02(3) -0.08(3) -0.01(2) N874 0.066(18) 0.09(3) 0.13(2) -0.041(18) -0.037(17) -0.032(14) C875 0.06(2) 0.12(3) 0.13(3) -0.02(2) -0.04(2) -0.046(19) C876 0.05(2) 0.15(4) 0.17(4) -0.04(3) -0.03(2) -0.04(2) C877 0.06(3) 0.32(8) 0.16(4) -0.02(4) 0.02(3) 0.03(3) C872 0.07(2) 0.15(4) 0.17(3) -0.02(3) 0.00(2) -0.05(2) C873 0.09(2) 0.07(3) 0.14(3) -0.03(2) -0.023(19) -0.013(19) C868 0.10(3) 0.09(3) 0.14(3) -0.01(3) -0.02(3) -0.02(2) C869 0.12(3) 0.18(5) 0.13(3) -0.03(3) -0.05(3) -0.01(3) C870 0.13(4) 0.18(6) 0.16(4) -0.03(4) -0.02(3) -0.01(3) C871 0.11(3) 0.12(4) 0.17(3) -0.02(3) 0.01(3) -0.03(2) C342 0.11(5) 0.20(7) 0.24(8) -0.02(6) -0.08(5) -0.02(5) O14X 0.14(3) 0.18(4) 0.18(4) 0.01(3) -0.04(3) 0.02(2) C345 0.07(3) 0.13(4) 0.18(6) -0.10(4) -0.01(3) -0.02(3) N740 0.12(3) 0.16(3) 0.10(3) -0.02(2) -0.02(3) -0.02(3) S25 0.120(13) 0.177(18) 0.17(2) -0.015(15) -0.026(12) -0.028(12) S441 0.26(4) 0.30(5) 0.64(9) -0.25(5) -0.07(4) 0.01(3) O612 0.07(2) 0.26(4) 0.15(3) -0.02(3) -0.02(2) -0.05(2) O80 0.26(7) 0.38(10) 0.22(7) 0.04(6) -0.15(6) -0.14(7) O246 0.12(3) 0.13(3) 0.12(3) -0.04(2) -0.03(2) -0.017(19) N344 0.07(3) 0.11(3) 0.18(5) -0.03(3) -0.04(3) -0.03(2) C58B 0.17(4) 0.14(4) 0.21(5) -0.03(4) -0.10(4) -0.05(3) C811 0.09(3) 0.08(4) 0.08(4) -0.04(3) -0.01(3) -0.01(3) O51B 0.11(2) 0.10(2) 0.11(3) -0.021(19) -0.02(2) -0.016(16) O84 0.12(3) 0.18(3) 0.20(4) -0.06(3) -0.05(2) -0.01(2) C50B 0.11(4) 0.15(4) 0.11(4) -0.02(3) 0.00(3) 0.00(3) C49B 0.24(6) 0.14(5) 0.18(6) -0.02(4) -0.11(5) 0.03(4) O846 0.15(4) 0.16(4) 0.15(4) -0.04(3) -0.04(3) -0.02(3) C49A 0.11(4) 0.19(6) 0.20(7) -0.04(5) -0.10(5) -0.04(4) O13X 0.19(4) 0.15(3) 0.22(5) -0.01(3) -0.01(3) -0.05(3) O140 0.14(3) 0.34(5) 0.20(5) -0.08(4) -0.05(4) 0.00(3) C100 0.14(5) 0.22(7) 0.15(5) -0.03(5) -0.10(4) 0.01(4) N141 0.14(3) 0.11(3) 0.16(4) -0.02(3) -0.06(3) -0.02(2) O81 0.31(7) 0.25(6) 0.22(6) -0.08(4) -0.04(5) -0.14(5) N918 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C919 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C920 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C921 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C916 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C917 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C912 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C913 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C914 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) C915 0.088(13) 0.125(16) 0.20(2) 0.014(15) -0.056(14) -0.032(10) N647 0.15(4) 0.27(7) 0.23(6) -0.07(5) 0.01(4) 0.00(4) C645 0.23(10) 0.09(6) 0.29(12) 0.02(6) -0.16(10) -0.05(5) O12B 0.15(3) 0.17(4) 0.15(4) -0.03(3) -0.03(3) 0.04(2) O710 0.15(3) 0.15(4) 0.23(6) -0.07(4) -0.07(4) 0.00(3) C411 0.10(4) 0.19(6) 0.17(4) -0.04(4) -0.07(4) -0.03(3) C103 0.13(3) 0.09(3) 0.14(4) -0.05(3) -0.05(3) 0.00(2) C611 0.06(3) 0.17(4) 0.11(3) 0.01(3) -0.01(2) -0.09(2) O244 0.41(10) 0.45(12) 0.12(5) 0.06(6) -0.08(6) 0.05(9) C64A 0.11(3) 0.11(4) 0.12(3) -0.01(2) -0.03(3) -0.01(3) C63A 0.15(5) 0.20(5) 0.13(3) 0.02(4) -0.05(4) 0.00(3) C62A 0.11(4) 0.16(4) 0.12(4) 0.04(3) -0.03(3) -0.05(3) C61A 0.12(4) 0.20(5) 0.15(4) 0.00(3) -0.06(4) -0.02(3) C60A 0.08(3) 0.12(3) 0.14(4) -0.01(3) -0.04(3) -0.02(2) N65A 0.07(2) 0.14(3) 0.15(3) -0.04(2) -0.06(2) -0.009(19) O924 0.18(3) 0.26(5) 0.29(6) 0.08(4) -0.15(4) -0.05(3) O456 0.15(4) 0.15(4) 0.17(4) -0.02(3) -0.04(3) -0.03(2) C66A 0.14(5) 0.17(5) 0.14(4) 0.00(3) -0.03(3) -0.08(4) O13 0.11(3) 0.24(4) 0.15(3) -0.04(3) -0.04(2) -0.04(2) O829 0.14(3) 0.09(3) 0.25(5) -0.02(2) -0.09(3) 0.000(18) C59 0.16(5) 0.36(10) 0.19(5) -0.04(6) -0.08(5) 0.04(5) C262 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) C261 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) C260 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) C259 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) N264 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) C263 0.092(14) 0.14(2) 0.17(2) -0.059(15) -0.050(14) -0.001(13) C828 0.12(3) 0.05(3) 0.17(4) -0.02(3) -0.06(3) -0.02(2) C2A 0.13(5) 0.20(6) 0.25(6) -0.04(4) -0.04(5) 0.03(4) N48A 0.12(3) 0.12(3) 0.14(4) -0.02(3) -0.06(3) -0.04(2) N630 0.10(3) 0.10(3) 0.13(3) -0.05(3) -0.03(2) 0.00(2) C699 0.05(3) 0.03(3) 0.19(4) -0.04(3) -0.03(2) 0.00(2) O12X 0.11(2) 0.16(3) 0.13(3) -0.04(2) -0.04(2) 0.003(19) C5 0.08(3) 0.11(4) 0.17(6) 0.02(4) 0.03(4) -0.04(3) O427 0.16(3) 0.15(3) 0.21(4) -0.01(3) -0.04(3) 0.02(2) C694 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C693 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C692 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) N691 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C690 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C689 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C688 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C687 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C686 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C685 0.124(18) 0.156(19) 0.29(3) -0.05(2) -0.08(2) -0.021(14) C756 0.17(6) 0.21(6) 0.07(4) -0.01(4) -0.06(4) 0.01(4) O526 0.21(4) 0.14(3) 0.17(4) -0.05(3) -0.11(3) 0.01(3) C665 0.15(7) 0.15(6) 0.17(7) -0.06(5) 0.01(6) -0.02(5) C961 0.18(5) 0.15(5) 0.24(7) -0.02(5) -0.08(5) -0.09(4) N546 0.13(3) 0.10(3) 0.17(4) -0.02(2) -0.10(3) -0.01(3) O280 0.10(2) 0.25(5) 0.12(3) -0.03(3) -0.02(2) -0.06(3) C949 0.13(3) 0.18(4) 0.14(4) 0.00(3) -0.05(3) -0.01(3) C952 0.22(6) 0.13(5) 0.32(8) -0.11(6) -0.18(7) 0.00(4) O5X 0.092(19) 0.10(2) 0.19(4) -0.02(2) -0.01(2) -0.020(16) C741 0.09(3) 0.18(3) 0.07(3) -0.04(2) -0.01(3) -0.01(3) O765 0.14(3) 0.25(5) 0.13(3) 0.00(3) -0.01(2) -0.08(3) O627 0.15(3) 0.15(3) 0.13(3) -0.01(2) -0.03(3) -0.05(2) S123 0.21(3) 0.31(4) 0.46(6) -0.20(5) -0.19(4) 0.08(3) O900 0.12(2) 0.09(2) 0.14(3) -0.046(18) -0.028(19) 0.012(14) N901 0.08(2) 0.036(19) 0.10(3) -0.015(17) -0.021(17) -0.025(15) C658 0.09(3) 0.12(4) 0.20(5) -0.05(4) -0.04(3) 0.01(3) C640 0.06(3) 0.23(5) 0.16(3) -0.06(4) -0.05(3) 0.02(3) C639 0.08(3) 0.14(4) 0.11(3) -0.01(3) -0.01(2) -0.03(2) C638 0.05(3) 0.13(4) 0.11(3) -0.03(3) 0.00(2) -0.03(2) N637 0.11(3) 0.19(4) 0.11(3) -0.04(3) -0.01(2) -0.03(2) C636 0.10(3) 0.11(3) 0.11(3) -0.01(2) -0.02(2) -0.045(19) C635 0.16(4) 0.08(3) 0.15(3) -0.03(3) -0.06(3) -0.03(2) C634 0.16(4) 0.16(5) 0.16(4) -0.04(4) -0.07(3) 0.01(3) C633 0.13(3) 0.11(4) 0.13(3) -0.01(3) -0.04(3) 0.01(3) C632 0.10(3) 0.14(4) 0.13(3) -0.02(3) -0.03(2) -0.01(2) C631 0.10(3) 0.07(3) 0.13(3) -0.02(2) -0.03(2) -0.035(19) C909 0.15(5) 0.05(3) 0.10(4) 0.02(3) -0.07(4) -0.03(3) C302 0.09(2) 0.18(3) 0.13(3) 0.02(2) -0.04(2) -0.04(2) O82 0.14(3) 0.19(4) 0.22(5) -0.04(4) 0.00(3) -0.07(3) O559 0.073(18) 0.13(3) 0.20(4) -0.07(2) -0.05(2) -0.002(17) O626 0.12(3) 0.17(4) 0.21(5) -0.01(3) -0.02(3) -0.02(2) O646 0.13(3) 0.24(5) 0.12(3) -0.06(3) -0.03(3) -0.01(3) O524 0.24(5) 0.16(4) 0.20(5) 0.01(4) -0.05(4) 0.05(4) C600 0.12(4) 0.13(4) 0.22(4) -0.09(4) -0.06(4) 0.02(3) N959 0.11(3) 0.12(3) 0.15(4) -0.05(3) -0.04(2) -0.03(2) C550 0.15(5) 0.17(6) 0.12(5) 0.00(3) -0.02(4) -0.04(4) C604 0.16(5) 0.16(5) 0.20(3) -0.06(4) -0.06(3) -0.02(3) O497 0.07(2) 0.16(3) 0.16(4) -0.04(3) -0.04(2) -0.007(17) C337 0.14(5) 0.17(4) 0.10(4) -0.06(3) -0.07(3) 0.00(3) O41B 0.18(3) 0.08(2) 0.14(3) -0.01(2) -0.06(3) -0.03(2) C957 0.14(4) 0.11(3) 0.17(4) -0.06(3) -0.08(3) 0.02(3) N203 0.12(3) 0.07(3) 0.16(4) -0.02(2) -0.05(2) -0.04(2) O700 0.09(2) 0.10(2) 0.19(3) -0.05(3) -0.03(2) 0.002(18) C556 0.16(4) 0.20(4) 0.18(4) -0.04(3) -0.02(3) 0.01(3) N47B 0.10(3) 0.14(4) 0.20(5) -0.02(3) -0.03(3) 0.01(3) C721 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C720 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C719 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) N718 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C717 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C716 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C715 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C714 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C713 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) C712 0.115(15) 0.147(19) 0.21(3) -0.053(17) -0.047(15) 0.003(12) O642 0.15(4) 0.30(6) 0.23(6) 0.00(5) -0.12(4) -0.02(4) C804 0.15(5) 0.06(4) 0.13(5) -0.02(3) -0.02(4) -0.01(3) O202 0.18(4) 0.17(4) 0.22(5) 0.00(3) -0.07(4) 0.01(3) C360 0.12(4) 0.08(4) 0.17(6) 0.00(3) -0.05(4) -0.02(3) C468 0.071(16) 0.089(18) 0.18(2) -0.011(17) -0.044(17) -0.008(12) C469 0.15(4) 0.09(3) 0.18(3) -0.02(2) -0.06(3) 0.00(2) C470 0.071(16) 0.089(18) 0.18(2) -0.011(17) -0.044(17) -0.008(12) C471 0.071(16) 0.089(18) 0.18(2) -0.011(17) -0.044(17) -0.008(12) C472 0.11(3) 0.14(3) 0.16(3) -0.04(2) -0.07(3) 0.02(2) C473 0.07(3) 0.11(3) 0.18(2) -0.03(2) -0.05(2) -0.007(18) N475 0.09(3) 0.10(3) 0.18(3) -0.04(2) -0.06(2) -0.002(16) C476 0.15(4) 0.07(4) 0.17(3) -0.02(3) -0.03(3) -0.04(3) C477 0.17(4) 0.11(4) 0.15(3) -0.03(2) -0.06(3) -0.04(3) C478 0.12(3) 0.10(3) 0.17(3) -0.02(2) -0.06(3) -0.04(2) N908 0.09(2) 0.08(2) 0.09(3) -0.010(18) -0.028(16) -0.027(16) C907 0.11(3) 0.14(5) 0.15(4) -0.03(3) -0.01(2) 0.00(3) C906 0.11(3) 0.11(4) 0.14(3) -0.04(3) 0.00(3) -0.01(2) C905 0.10(3) 0.07(3) 0.17(4) -0.01(3) 0.00(2) -0.04(2) C904 0.07(2) 0.13(3) 0.11(3) -0.04(2) -0.05(2) -0.02(2) C903 0.11(3) 0.07(3) 0.12(3) -0.03(2) -0.05(2) -0.02(2) O944 0.10(2) 0.11(2) 0.11(2) -0.012(17) -0.022(17) -0.003(16) O939 0.10(2) 0.22(4) 0.19(4) 0.06(3) -0.07(3) -0.03(3) N606 0.12(3) 0.09(3) 0.15(3) -0.02(2) -0.01(2) -0.042(18) C607 0.13(4) 0.09(4) 0.16(4) -0.04(3) -0.02(3) -0.05(2) C608 0.13(4) 0.13(4) 0.16(4) -0.04(3) -0.02(3) -0.03(3) C609 0.14(4) 0.08(4) 0.19(4) -0.05(3) -0.06(3) -0.06(2) C610 0.15(4) 0.12(4) 0.18(3) -0.02(3) -0.06(3) -0.03(2) C605 0.11(3) 0.14(4) 0.17(3) -0.02(3) -0.04(3) -0.06(2) N519 0.08(2) 0.13(3) 0.15(3) 0.00(2) -0.032(19) -0.016(15) C520 0.086(17) 0.09(2) 0.11(2) -0.029(19) -0.047(18) -0.033(11) C521 0.15(4) 0.14(4) 0.11(3) -0.02(3) -0.05(3) 0.01(3) C522 0.15(3) 0.13(4) 0.10(3) -0.02(3) -0.03(3) 0.01(2) C517 0.07(2) 0.08(2) 0.14(2) -0.02(2) -0.032(19) -0.037(12) C518 0.07(2) 0.08(2) 0.14(2) -0.02(2) -0.032(19) -0.037(12) C513 0.09(2) 0.10(3) 0.15(3) -0.04(3) -0.05(2) -0.018(16) C514 0.09(2) 0.11(3) 0.17(3) -0.05(3) -0.08(2) -0.035(19) C515 0.15(4) 0.11(4) 0.15(3) -0.01(3) -0.06(3) -0.01(2) C516 0.11(3) 0.11(4) 0.15(3) -0.04(2) -0.06(2) -0.032(19) C562 0.17(4) 0.20(5) 0.19(5) -0.07(4) -0.09(4) 0.04(4) C558 0.16(4) 0.20(4) 0.18(4) -0.04(3) -0.02(3) 0.01(3) C265 0.08(3) 0.11(4) 0.12(5) -0.04(3) -0.05(3) 0.02(2) C258 0.06(2) 0.12(3) 0.20(4) -0.03(2) -0.04(2) -0.056(17) C449 0.16(5) 0.21(6) 0.17(5) 0.02(4) -0.10(4) -0.09(3) N454 0.10(3) 0.23(5) 0.16(4) 0.03(3) -0.06(3) -0.07(2) C453 0.14(5) 0.19(5) 0.19(5) -0.02(4) -0.07(4) -0.06(3) C452 0.21(6) 0.19(6) 0.16(5) 0.00(4) -0.10(4) -0.04(4) C451 0.16(5) 0.20(6) 0.19(5) 0.05(4) -0.09(4) -0.08(3) C450 0.19(6) 0.19(6) 0.18(5) 0.01(4) -0.12(5) -0.06(3) C445 0.10(4) 0.12(5) 0.27(7) 0.03(4) -0.06(4) -0.05(3) N14 0.09(3) 0.22(5) 0.20(4) -0.01(4) -0.01(3) -0.05(3) C66 0.07(3) 0.12(4) 0.22(5) -0.04(3) -0.06(3) -0.04(2) N284 0.08(2) 0.09(3) 0.11(3) -0.01(2) -0.04(2) -0.023(17) N10B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C9B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C8B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C7B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C6B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C5B 0.065(12) 0.110(17) 0.14(2) -0.032(14) -0.036(12) -0.012(10) C35B 0.04(2) 0.09(2) 0.12(2) -0.03(2) -0.01(2) -0.014(17) O925 0.17(3) 0.16(3) 0.28(6) 0.04(3) -0.11(3) -0.01(3) C943 0.10(3) 0.17(5) 0.14(4) -0.01(3) -0.01(2) -0.01(3) S42A 0.16(2) 0.17(2) 0.35(4) -0.02(2) -0.10(2) -0.013(17) O43A 0.12(3) 0.16(4) 0.29(6) -0.09(4) -0.06(3) -0.02(3) O45A 0.17(4) 0.17(4) 0.36(8) 0.00(4) -0.09(5) 0.06(3) N403 0.034(18) 0.15(3) 0.22(4) -0.05(3) -0.04(3) -0.029(18) N58 0.11(3) 0.12(3) 0.19(4) -0.01(3) -0.09(3) -0.04(2) C346 0.15(4) 0.16(4) 0.21(6) -0.05(4) -0.07(4) -0.02(3) N745 0.16(4) 0.18(3) 0.13(4) -0.02(2) -0.05(3) -0.01(3) N940 0.07(2) 0.07(2) 0.14(3) -0.02(2) -0.02(2) -0.011(17) C333 0.12(4) 0.15(5) 0.20(7) -0.03(5) -0.04(4) -0.05(3) N42B 0.15(3) 0.11(3) 0.11(3) -0.04(2) -0.03(2) -0.03(2) C404 0.13(4) 0.17(5) 0.27(5) -0.05(4) -0.10(4) -0.02(3) C405 0.15(4) 0.06(4) 0.23(5) -0.02(3) -0.02(3) -0.04(2) N410 0.12(3) 0.11(3) 0.18(3) -0.05(3) -0.07(3) -0.02(2) C409 0.11(3) 0.07(3) 0.18(3) 0.00(3) -0.07(3) -0.05(2) C408 0.10(4) 0.14(5) 0.23(5) 0.02(3) -0.07(3) -0.03(2) C407 0.12(4) 0.16(5) 0.27(6) 0.01(5) -0.05(4) -0.02(3) C406 0.19(5) 0.07(4) 0.27(5) 0.01(4) -0.03(4) -0.02(3) S321 0.24(3) 0.18(2) 0.25(3) 0.03(2) -0.11(2) -0.09(2) C729 0.08(2) 0.10(2) 0.16(3) -0.02(2) -0.02(2) -0.041(16) O525 0.18(4) 0.13(3) 0.15(4) -0.04(2) 0.01(3) -0.05(3) C83 0.11(4) 0.13(4) 0.20(4) -0.04(4) -0.03(3) -0.05(3) O30 0.12(3) 0.19(4) 0.14(3) -0.06(3) -0.05(2) -0.02(2) C12 0.15(4) 0.26(5) 0.20(4) -0.02(4) -0.02(4) -0.01(4) C530 0.12(3) 0.14(4) 0.14(3) -0.01(3) -0.08(2) -0.03(3) O322 0.17(3) 0.25(4) 0.25(4) 0.04(3) -0.11(3) -0.09(3) C510 0.089(17) 0.091(17) 0.150(19) -0.036(14) -0.037(15) -0.014(12) C46 0.07(3) 0.13(4) 0.20(4) -0.07(4) -0.03(3) 0.00(3) N119 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C120 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C121 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C122 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C117 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C118 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C113 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C114 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C115 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) C116 0.110(14) 0.145(17) 0.23(3) -0.056(18) -0.067(16) -0.022(12) N102 0.12(3) 0.15(3) 0.15(4) -0.04(3) -0.06(3) -0.01(2) N129 0.12(3) 0.11(3) 0.14(3) -0.02(2) -0.06(2) -0.03(2) N447 0.16(5) 0.19(5) 0.23(6) 0.03(5) -0.05(4) -0.02(3) O739 0.09(2) 0.14(3) 0.22(4) -0.01(2) -0.06(3) -0.021(18) O62 0.15(3) 0.13(3) 0.22(4) -0.05(3) -0.06(3) 0.02(2) S96 0.22(4) 0.54(7) 0.38(5) 0.05(5) -0.13(3) 0.03(4) O827 0.13(2) 0.12(3) 0.14(3) -0.02(2) -0.03(2) -0.01(2) N331 0.07(2) 0.07(2) 0.21(4) -0.03(2) -0.03(2) -0.016(15) N620 0.07(2) 0.14(3) 0.15(3) 0.00(2) -0.039(19) -0.055(19) C621 0.07(3) 0.14(4) 0.15(3) -0.02(3) -0.03(2) -0.06(2) C622 0.09(2) 0.09(3) 0.15(3) -0.01(3) -0.03(2) -0.04(2) C623 0.09(3) 0.14(4) 0.15(3) -0.04(3) -0.05(2) -0.03(2) C618 0.11(3) 0.11(4) 0.16(3) -0.05(3) -0.04(2) -0.01(2) C619 0.09(2) 0.09(3) 0.16(3) -0.03(3) -0.03(2) -0.04(2) C614 0.12(3) 0.16(5) 0.16(3) -0.06(4) -0.03(3) -0.05(3) C615 0.10(3) 0.15(5) 0.17(4) -0.09(3) -0.03(3) -0.06(2) C616 0.07(3) 0.23(6) 0.20(4) -0.04(4) -0.02(2) -0.06(3) C617 0.07(3) 0.17(4) 0.18(4) -0.04(3) -0.05(2) -0.04(2) N911 0.06(2) 0.09(3) 0.11(3) 0.01(2) -0.03(2) -0.011(17) O442 0.43(10) 0.27(7) 0.71(16) -0.10(7) 0.03(9) 0.14(6) C544 0.09(4) 0.13(4) 0.14(5) -0.01(3) -0.05(4) 0.02(3) C59A 0.19(6) 0.09(4) 0.15(6) 0.00(4) 0.01(5) -0.07(4) C733 0.09(3) 0.16(3) 0.11(4) 0.00(3) 0.03(3) -0.02(3) O753 0.15(3) 0.22(5) 0.18(5) -0.03(3) -0.04(3) 0.00(3) O97 0.17(5) 0.60(10) 0.32(8) 0.17(8) -0.13(5) 0.00(6) C754 0.10(3) 0.24(7) 0.15(6) -0.04(4) -0.01(4) 0.01(3) N667 0.050(19) 0.08(2) 0.13(3) 0.00(2) -0.02(2) -0.019(16) O879 0.14(4) 0.22(5) 0.29(7) -0.02(5) 0.02(4) -0.01(3) N603 0.12(3) 0.09(3) 0.18(3) -0.02(3) -0.02(3) -0.020(19) C5A 0.16(5) 0.17(6) 0.15(6) -0.02(5) -0.07(4) 0.01(4) O16X 0.10(2) 0.12(2) 0.12(3) 0.022(19) -0.033(19) -0.006(16) C899 0.07(3) 0.06(2) 0.12(3) -0.009(19) -0.010(18) -0.026(16) C40B 0.14(4) 0.10(3) 0.08(3) -0.03(2) -0.01(3) -0.03(2) O697 0.25(6) 0.38(7) 0.28(7) 0.11(6) -0.13(5) 0.01(5) O484 0.09(2) 0.12(3) 0.14(3) -0.04(2) -0.03(2) -0.025(17) N485 0.07(2) 0.10(3) 0.17(4) -0.07(3) 0.00(3) -0.04(2) C483 0.17(6) 0.04(3) 0.14(5) 0.00(3) -0.11(5) 0.01(3) N945 0.09(3) 0.15(4) 0.15(4) -0.04(3) -0.01(2) 0.03(2) O725 0.15(3) 0.19(4) 0.31(4) -0.04(4) -0.12(3) -0.02(3) O643 0.21(5) 0.30(7) 0.20(5) -0.09(5) -0.10(4) 0.09(5) O243 0.22(5) 0.24(6) 0.24(7) 0.03(5) -0.08(5) -0.12(5) C800 0.13(4) 0.13(4) 0.11(4) 0.01(3) -0.06(2) -0.04(3) N684 0.10(3) 0.21(5) 0.24(5) -0.02(4) -0.07(3) -0.02(3) C941 0.05(2) 0.11(3) 0.13(3) 0.01(2) 0.00(2) 0.00(2) C328 0.14(4) 0.10(3) 0.15(3) -0.02(2) -0.05(2) 0.00(2) C955 0.08(3) 0.10(3) 0.23(6) -0.02(3) -0.05(4) -0.01(3) O125 0.23(7) 0.21(6) 0.9(3) 0.04(10) -0.23(11) -0.10(5) C201 0.15(4) 0.11(4) 0.23(7) -0.04(4) -0.11(4) 0.00(3) O656 0.12(3) 0.12(3) 0.34(4) -0.10(3) -0.02(3) -0.02(2) O480 0.41(7) 0.06(3) 0.41(7) 0.06(3) -0.12(5) -0.05(3) C51 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) C50 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) N55 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) C54 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) C53 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) C52 0.083(15) 0.137(19) 0.20(3) -0.019(18) -0.059(15) -0.022(13) C348 0.07(3) 0.10(3) 0.09(3) 0.00(3) -0.03(2) 0.01(2) C347 0.10(3) 0.15(4) 0.18(5) -0.02(4) -0.03(3) -0.02(3) S695 0.21(3) 0.22(3) 0.26(3) 0.05(3) -0.13(2) -0.02(2) C851 0.15(5) 0.20(5) 0.16(4) -0.04(4) -0.03(4) 0.05(4) C850 0.12(4) 0.16(5) 0.17(4) -0.02(4) -0.02(3) 0.00(3) C849 0.09(4) 0.12(4) 0.17(4) -0.03(3) -0.04(3) -0.04(2) N854 0.09(3) 0.14(3) 0.17(3) -0.05(3) -0.06(3) -0.032(19) C853 0.12(4) 0.15(4) 0.16(3) -0.08(3) -0.09(3) 0.00(3) C852 0.11(4) 0.16(5) 0.16(4) -0.07(3) -0.07(3) 0.01(2) N674 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C675 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C676 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C677 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C672 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C673 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C668 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C669 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C670 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) C671 0.149(19) 0.16(2) 0.16(2) -0.031(15) -0.036(15) -0.053(13) O881 0.11(3) 0.32(7) 0.40(10) -0.12(7) -0.07(5) 0.01(4) C142 0.08(3) 0.13(5) 0.27(5) -0.03(4) -0.07(4) -0.04(3) O128 0.14(3) 0.20(4) 0.20(4) 0.02(3) -0.07(3) -0.01(2) O498 0.14(2) 0.084(19) 0.26(4) -0.024(19) -0.09(2) 0.009(15) O10X 0.25(5) 0.29(6) 0.20(5) -0.07(5) -0.06(4) -0.07(5) C89 0.15(4) 0.17(4) 0.22(3) -0.04(3) -0.11(3) 0.01(2) C88 0.21(5) 0.14(5) 0.24(4) -0.08(4) -0.11(3) 0.05(4) C87 0.12(3) 0.14(5) 0.20(4) -0.04(4) -0.04(3) 0.01(3) C86 0.10(3) 0.11(4) 0.20(3) -0.06(3) -0.07(3) -0.01(2) C91 0.07(2) 0.14(4) 0.20(3) -0.03(3) -0.06(2) -0.02(2) C90 0.15(4) 0.17(4) 0.22(3) -0.04(3) -0.11(3) 0.01(2) C95 0.14(4) 0.11(4) 0.22(3) -0.01(3) -0.10(3) -0.04(3) C94 0.15(4) 0.18(5) 0.17(4) 0.00(4) -0.08(3) -0.02(3) C93 0.13(4) 0.07(3) 0.16(3) 0.01(3) -0.05(2) -0.04(2) N92 0.08(2) 0.10(3) 0.16(3) -0.01(2) -0.050(19) -0.033(17) C602 0.15(5) 0.15(5) 0.21(4) -0.07(3) -0.06(4) 0.03(3) O98 0.17(4) 0.34(8) 0.32(7) -0.02(6) -0.12(4) 0.05(5) O19X 0.12(2) 0.13(3) 0.22(4) -0.06(3) -0.06(3) -0.02(2) C72A 0.19(5) 0.16(4) 0.20(4) 0.04(3) -0.02(3) 0.05(3) C71A 0.23(5) 0.18(5) 0.18(4) -0.03(3) -0.07(4) 0.04(3) C70A 0.19(4) 0.16(4) 0.13(3) -0.05(3) -0.08(3) 0.01(3) C69A 0.11(3) 0.12(3) 0.13(2) -0.04(2) -0.08(2) -0.04(2) C74A 0.10(3) 0.09(3) 0.13(2) -0.02(2) -0.07(2) -0.020(17) C73A 0.10(3) 0.14(4) 0.17(3) 0.01(3) -0.05(3) -0.01(2) C78A 0.07(3) 0.12(3) 0.17(3) 0.03(3) -0.05(2) -0.03(2) C77A 0.09(3) 0.12(4) 0.17(3) 0.01(2) -0.05(3) -0.03(2) C76A 0.13(4) 0.12(4) 0.14(3) -0.03(3) -0.07(3) 0.00(3) N75A 0.10(2) 0.08(2) 0.14(3) -0.03(2) -0.06(2) -0.035(15) O698 0.25(5) 0.35(7) 0.30(7) 0.00(5) -0.17(4) -0.13(4) O21X 0.24(4) 0.27(5) 0.13(3) -0.06(3) -0.02(3) -0.16(4) C11B 0.10(3) 0.13(4) 0.19(5) -0.04(3) -0.05(3) 0.00(2) N847 0.17(4) 0.17(5) 0.14(5) -0.04(4) -0.03(4) -0.01(3) C882 0.07(4) 0.18(5) 0.17(5) -0.05(3) -0.01(3) -0.01(2) C78 0.20(5) 0.12(5) 0.22(5) -0.04(4) -0.04(4) -0.01(3) C77 0.13(4) 0.11(4) 0.22(4) -0.05(4) -0.04(3) -0.06(2) C76 0.12(4) 0.12(4) 0.21(5) -0.06(4) -0.02(3) -0.04(2) N75 0.07(2) 0.12(3) 0.18(3) -0.02(2) -0.02(2) -0.030(15) C74 0.07(3) 0.19(4) 0.18(4) -0.05(3) -0.05(3) -0.01(2) C73 0.13(4) 0.13(4) 0.19(4) -0.05(3) -0.07(3) -0.03(2) C72 0.10(4) 0.17(5) 0.19(4) -0.02(3) -0.06(3) -0.05(2) C71 0.12(4) 0.15(4) 0.20(4) 0.01(4) -0.06(3) -0.02(2) C70 0.06(2) 0.10(3) 0.18(4) 0.01(3) -0.02(3) -0.050(17) C69 0.15(4) 0.17(4) 0.18(4) -0.06(3) -0.08(3) 0.02(2) N657 0.09(3) 0.21(5) 0.22(4) -0.08(3) -0.01(2) -0.04(2) N31 0.13(3) 0.09(3) 0.13(3) -0.04(3) -0.04(2) -0.01(2) N14A 0.13(4) 0.09(4) 0.19(5) -0.02(3) -0.06(4) -0.01(3) O426 0.14(3) 0.21(4) 0.29(6) -0.06(4) -0.10(3) 0.01(2) O680 0.30(7) 0.31(9) 0.24(7) -0.14(7) 0.03(6) 0.06(7) C548 0.18(5) 0.18(5) 0.12(4) -0.06(3) -0.06(3) -0.02(4) O842 0.42(9) 0.17(5) 0.11(4) 0.01(3) -0.07(5) -0.12(5) C56A 0.07(3) 0.13(4) 0.06(3) 0.01(2) 0.00(2) -0.024(18) C15A 0.13(4) 0.20(5) 0.16(3) -0.01(3) -0.09(3) -0.06(3) C16A 0.18(4) 0.09(4) 0.15(3) 0.02(3) -0.11(3) -0.08(2) C17A 0.18(5) 0.10(4) 0.18(3) 0.03(3) -0.08(3) -0.08(2) C18A 0.07(3) 0.08(3) 0.15(3) 0.01(2) -0.03(2) -0.044(18) C19A 0.06(3) 0.14(4) 0.16(3) -0.02(2) -0.03(2) -0.033(17) C20A 0.06(3) 0.10(3) 0.12(3) 0.00(2) -0.03(2) -0.050(15) N21A 0.09(2) 0.13(3) 0.11(3) 0.01(2) -0.02(2) -0.030(19) C22A 0.08(3) 0.12(4) 0.11(3) 0.00(3) -0.01(2) -0.02(2) C23A 0.06(3) 0.12(4) 0.15(3) -0.01(2) -0.02(3) -0.029(18) C24A 0.07(3) 0.06(3) 0.17(3) -0.02(2) -0.04(2) -0.030(19) O124 0.12(4) 0.44(11) 0.32(9) 0.05(8) -0.05(4) 0.05(5) C29A 0.05(3) 0.10(4) 0.14(6) 0.00(4) -0.02(4) 0.01(3) O625 0.15(3) 0.20(4) 0.13(3) -0.01(3) -0.02(2) -0.07(3) C127 0.11(3) 0.12(3) 0.18(4) -0.02(3) -0.06(3) -0.03(2) O126 0.24(6) 0.27(7) 0.40(10) -0.16(6) -0.16(6) -0.04(5) C332 0.06(3) 0.14(5) 0.13(5) -0.03(4) -0.04(3) -0.01(3) O323 0.17(3) 0.25(4) 0.25(4) 0.04(3) -0.11(3) -0.09(3) C448 0.16(7) 0.32(10) 0.23(7) -0.04(6) -0.11(5) -0.03(6) C414 0.10(4) 0.19(5) 0.14(3) 0.00(3) -0.01(3) -0.02(3) C415 0.19(6) 0.17(5) 0.12(3) 0.02(3) -0.02(4) -0.03(3) C416 0.27(8) 0.25(7) 0.15(4) -0.06(5) -0.07(5) 0.05(5) C417 0.22(5) 0.22(5) 0.17(4) -0.05(3) -0.06(4) 0.05(3) C418 0.22(5) 0.22(5) 0.17(4) -0.05(3) -0.06(4) 0.05(3) C419 0.12(4) 0.14(4) 0.14(3) -0.01(3) -0.03(3) -0.04(2) N420 0.08(2) 0.12(3) 0.17(3) -0.03(2) -0.04(2) -0.052(19) C421 0.07(3) 0.21(5) 0.18(4) -0.07(4) -0.05(3) -0.01(2) C422 0.08(3) 0.19(5) 0.15(4) -0.02(3) -0.02(3) -0.01(2) C423 0.11(3) 0.11(4) 0.15(4) -0.01(3) -0.02(3) -0.03(2) C652 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) C651 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) C650 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) C649 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) N654 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) C653 0.12(2) 0.15(3) 0.33(4) -0.09(3) -0.01(2) 0.015(16) C53B 0.11(3) 0.12(3) 0.12(4) -0.02(3) -0.06(3) 0.00(2) C682 0.11(4) 0.29(7) 0.25(6) -0.02(6) -0.08(4) 0.02(4) C48B 0.10(3) 0.17(4) 0.11(4) -0.04(3) -0.06(2) -0.01(3) O281 0.14(3) 0.19(4) 0.17(4) 0.00(3) 0.03(3) 0.00(3) C746 0.10(3) 0.16(4) 0.10(3) -0.05(2) -0.01(3) 0.02(2) C845 0.13(5) 0.17(6) 0.14(6) -0.02(5) -0.05(4) 0.00(4) C64 0.12(3) 0.07(4) 0.26(5) -0.04(3) -0.09(4) -0.03(2) C63 0.10(3) 0.11(4) 0.19(5) 0.03(3) -0.04(3) -0.01(3) C62 0.12(4) 0.17(5) 0.19(5) 0.04(4) -0.05(3) -0.02(3) C61 0.10(3) 0.13(4) 0.15(4) 0.04(3) -0.04(3) -0.03(2) C60 0.16(4) 0.23(6) 0.19(4) -0.04(4) -0.08(3) 0.01(4) N65 0.12(3) 0.07(3) 0.19(4) -0.02(2) -0.07(3) -0.018(18) O99 0.16(4) 0.43(8) 0.31(7) -0.04(6) -0.09(5) 0.07(5) O44A 0.19(4) 0.14(4) 0.26(6) -0.08(4) -0.01(4) 0.03(3) C748 0.07(3) 0.15(4) 0.21(5) 0.00(3) -0.05(3) 0.05(2) C50C 0.20(5) 0.17(5) 0.19(6) -0.03(4) -0.14(5) 0.04(4) C400 0.09(3) 0.18(4) 0.29(7) -0.04(4) -0.10(4) -0.04(3) C163 0.13(4) 0.06(3) 0.25(6) -0.01(3) -0.08(4) -0.02(3) C51A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) C50A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) N55A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) C54A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) C53A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) C52A 0.15(2) 0.22(3) 0.16(3) -0.07(2) -0.01(2) -0.07(2) C401 0.06(3) 0.19(4) 0.23(4) -0.04(3) -0.05(3) -0.02(3) N38A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C39A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C40A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C41A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C36A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C37A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C32A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C33A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C34A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C35A 0.126(14) 0.119(16) 0.27(3) -0.043(17) -0.079(19) -0.003(11) C547 0.11(3) 0.16(5) 0.28(7) -0.01(4) -0.08(3) 0.00(3) C648 0.16(5) 0.26(7) 0.24(7) -0.10(5) 0.01(5) 0.01(4) C49C 0.23(6) 0.21(7) 0.23(6) -0.04(5) -0.12(5) -0.02(5) C655 0.11(5) 0.30(8) 0.32(4) -0.08(5) 0.00(4) 0.02(4) C2 0.08(5) 0.19(6) 0.29(7) -0.06(5) -0.01(4) -0.06(3) C29 0.12(4) 0.15(5) 0.14(3) -0.06(3) -0.03(3) -0.09(3) C46A 0.14(4) 0.11(4) 0.13(5) -0.02(3) -0.04(3) -0.03(2) C135 0.14(5) 0.13(5) 0.23(8) -0.05(5) -0.03(5) 0.05(4) O3 0.14(4) 0.23(5) 0.33(6) -0.11(5) -0.05(4) 0.01(3) O3A 0.28(7) 0.23(6) 0.28(6) -0.06(5) 0.00(5) 0.08(5) O80A 0.28(4) 0.18(4) 0.21(4) -0.04(3) -0.12(4) 0.05(3) C561 0.18(4) 0.23(4) 0.19(4) -0.07(4) -0.09(3) 0.00(3) C440 0.12(5) 0.16(5) 0.36(6) -0.09(4) -0.04(5) 0.00(4) C439 0.14(5) 0.14(4) 0.36(6) -0.07(4) -0.06(5) 0.02(4) C438 0.10(4) 0.09(4) 0.32(5) -0.07(3) -0.11(4) -0.03(2) N437 0.10(3) 0.13(3) 0.27(4) -0.09(3) -0.11(3) -0.01(2) C436 0.11(4) 0.18(4) 0.27(4) -0.12(3) -0.12(4) 0.00(3) C435 0.09(4) 0.18(4) 0.31(4) -0.09(3) -0.01(4) 0.00(4) C434 0.09(4) 0.19(5) 0.30(4) -0.12(4) 0.00(4) -0.05(3) C433 0.16(6) 0.21(6) 0.26(5) -0.11(4) -0.03(4) -0.05(4) C432 0.17(6) 0.22(6) 0.24(4) -0.08(4) -0.05(5) 0.00(4) C431 0.06(3) 0.16(4) 0.24(4) -0.10(3) -0.06(3) -0.02(3) O324 0.14(3) 0.34(6) 0.24(5) 0.12(4) -0.13(3) -0.05(3) O443 0.43(10) 0.27(7) 0.71(16) -0.10(7) 0.03(9) 0.14(6) O444 0.43(10) 0.27(7) 0.71(16) -0.10(7) 0.03(9) 0.14(6) C349 0.08(3) 0.15(4) 0.20(6) -0.09(4) -0.04(3) 0.03(3) O242 0.19(4) 0.20(5) 0.22(6) 0.05(4) -0.04(4) -0.01(4) C549 0.14(4) 0.28(8) 0.11(5) 0.04(5) -0.07(4) -0.04(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0080 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.3305 0.5747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0136 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0230 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1980 0.2320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O298 S295 C294 106.6(16) . . ? O296 S295 O298 112(2) . . ? O296 S295 C294 111.5(16) . . ? O296 S295 O297 114(2) . . ? O297 S295 O298 107.8(18) . . ? O297 S295 C294 104.2(19) . . ? O18X Ca00 O226 129.8(12) . . ? O22X Ca00 O226 67.2(11) . . ? O22X Ca00 O18X 139.3(12) . . ? O898 Ca00 O226 135.2(13) . . ? O898 Ca00 O18X 74.3(12) . . ? O898 Ca00 O22X 122.8(12) . . ? O23X Ca00 O226 79.8(13) . . ? O23X Ca00 O18X 70.7(13) . . ? O23X Ca00 O22X 78.7(11) . . ? O23X Ca00 O898 142.3(13) . . ? O23X Ca00 O20X 87.6(14) . . ? O23X Ca00 O21X 148.3(13) . . ? O20X Ca00 O226 144.3(12) . . ? O20X Ca00 O18X 74.8(10) . . ? O20X Ca00 O22X 77.7(11) . . ? O20X Ca00 O898 70.1(13) . . ? O20X Ca00 O21X 101.0(14) . . ? O19X Ca00 O226 71.7(11) . . ? O19X Ca00 O18X 73.1(10) . . ? O19X Ca00 O22X 138.7(11) . . ? O19X Ca00 O898 84.9(13) . . ? O19X Ca00 O23X 97.7(13) . . ? O19X Ca00 O20X 143.6(11) . . ? O19X Ca00 O21X 93.2(15) . . ? O21X Ca00 O226 75.6(12) . . ? O21X Ca00 O18X 141.0(13) . . ? O21X Ca00 O22X 73.5(13) . . ? O21X Ca00 O898 68.1(11) . . ? O896 S895 C894 102.9(18) . . ? O896 S895 O898 110(3) . . ? O898 S895 C894 99.7(15) . . ? O897 S895 C894 109(2) . . ? O897 S895 O896 120(3) . . ? O897 S895 O898 112(2) . . ? O97A S96A O99A 113(3) . . ? O97A S96A O98A 118(3) . . ? O97A S96A C95A 105(2) . . ? O99A S96A C95A 103.3(17) . . ? O98A S96A O99A 108(2) . . ? O98A S96A C95A 109(2) . . ? O227 S224 C223 105.3(17) . . ? O226 S224 O227 120(2) . . ? O226 S224 C223 111.0(19) . . ? O226 S224 O225 111(2) . . ? O225 S224 O227 99(2) . . ? O225 S224 C223 109.6(18) . . ? O499 S496 C495 107(2) . . ? O499 S496 O498 109(3) . . ? O497 S496 C495 107(2) . . ? O497 S496 O499 117(3) . . ? O497 S496 O498 108(3) . . ? O498 S496 C495 107.3(19) . . ? O826 S824 O825 118(2) . . ? O826 S824 C823 100.5(18) . . ? O826 S824 O827 114.7(19) . . ? O825 S824 C823 104.2(17) . . ? O825 S824 O827 107.1(17) . . ? O827 S824 C823 111.4(17) . . ? O425 S424 O427 113(3) . . ? O425 S424 O426 105(3) . . ? O425 S424 C423 104.6(18) . . ? O427 S424 C423 97.0(19) . . ? O426 S424 O427 117(3) . . ? O426 S424 C423 120(2) . . ? O279 S278 C277 96(2) . . ? O279 S278 O281 121(3) . . ? O280 S278 C277 103(2) . . ? O280 S278 O279 118(3) . . ? O280 S278 O281 113(3) . . ? O281 S278 C277 99.3(17) . . ? O27A S25A C24A 100.7(17) . . ? O26A S25A O27A 115(3) . . ? O26A S25A O28A 116(3) . . ? O26A S25A C24A 105(2) . . ? O28A S25A O27A 112(2) . . ? O28A S25A C24A 105.2(17) . . ? O526 S523 O524 115(3) . . ? O526 S523 C522 111(2) . . ? O526 S523 O525 120(3) . . ? O524 S523 C522 106(3) . . ? O524 S523 O525 100(3) . . ? O525 S523 C522 104(2) . . ? C757 S758 C600 93(3) . . ? C1A S60B C59B 98(3) . . ? O27B S24B C23B 105(2) . . ? O26B S24B O27B 118(2) . . ? O26B S24B C23B 105.4(16) . . ? O25B S24B O27B 126(3) . . ? O25B S24B O26B 98(2) . . ? O25B S24B C23B 103(2) . . ? O627 S624 O626 124(2) . . ? O627 S624 C623 104(2) . . ? O626 S624 C623 102(2) . . ? O625 S624 O627 109(2) . . ? O625 S624 O626 116(3) . . ? O625 S624 C623 98(2) . . ? C200 S361 C360 109(3) . . ? C400 S563 C562 96(3) . . ? O844 S841 C840 113(2) . . ? O843 S841 C840 104(2) . . ? O843 S841 O844 111(3) . . ? O842 S841 C840 104(3) . . ? O842 S841 O844 122(4) . . ? O842 S841 O843 101(3) . . ? O43 S42 C41 111(3) . . ? O45 S42 O43 114(4) . . ? O45 S42 C41 117(3) . . ? O44 S42 O43 94(3) . . ? O44 S42 C41 112(3) . . ? O44 S42 O45 107(2) . . ? C961 S962 C800 103(3) . . ? N247 C245 C238 111(3) . . ? O246 C245 C238 119(4) . . ? O246 C245 N247 129(4) . . ? C893 C894 S895 111.8(14) . . ? C889 C894 S895 127.7(14) . . ? C894 C893 H893 120.0 . . ? C892 C893 C894 120.0 . . ? C892 C893 H893 120.0 . . ? C893 C892 N891 120.0 . . ? C893 C892 C899 131(2) . . ? N891 C892 C899 109(2) . . ? C890 N891 C892 120.0 . . ? N891 C890 C889 120.0 . . ? N891 C890 C885 120.0 . . ? C889 C890 C885 120.0 . . ? C890 C889 C894 120.0 . . ? C888 C889 C894 120.0 . . ? C888 C889 C890 120.0 . . ? C889 C888 H888 120.0 . . ? C889 C888 C887 120.0 . . ? C887 C888 H888 120.0 . . ? C888 C887 H887 120.0 . . ? C888 C887 C886 120.0 . . ? C886 C887 H887 120.0 . . ? C887 C886 H886 120.0 . . ? C885 C886 C887 120.0 . . ? C885 C886 H886 120.0 . . ? C886 C885 C890 120.0 . . ? N884 C885 C890 114(2) . . ? N884 C885 C886 126(2) . . ? S295 O296 Ca1 149(2) . . ? C513 N512 H512 119.7 . . ? C510 N512 H512 119.7 . . ? C510 N512 C513 121(4) . . ? C863 N864 C859 120.0 . . ? N864 C863 C862 120.0 . . ? N864 C863 C865 125(3) . . ? C862 C863 C865 115(3) . . ? C863 C862 H862 120.0 . . ? C863 C862 C861 120.0 . . ? C861 C862 H862 120.0 . . ? C862 C861 H861 120.0 . . ? C860 C861 C862 120.0 . . ? C860 C861 H861 120.0 . . ? C861 C860 H860 120.0 . . ? C861 C860 C859 120.0 . . ? C859 C860 H860 120.0 . . ? C860 C859 N864 120.0 . . ? C858 C859 N864 118(3) . . ? C858 C859 C860 122(3) . . ? O644 S641 C640 107(3) . . ? O642 S641 O644 111(3) . . ? O642 S641 C640 107(3) . . ? O642 S641 O643 100(4) . . ? O643 S641 O644 125(4) . . ? O643 S641 C640 105(2) . . ? N509 C504 C505 120.0 . . ? N509 C504 C503 122(3) . . ? C505 C504 C503 118(3) . . ? C504 N509 C508 120.0 . . ? N509 C508 C507 120.0 . . ? N509 C508 C510 108(3) . . ? C507 C508 C510 132(3) . . ? C508 C507 H507 120.0 . . ? C506 C507 C508 120.0 . . ? C506 C507 H507 120.0 . . ? C507 C506 H506 120.0 . . ? C507 C506 C505 120.0 . . ? C505 C506 H506 120.0 . . ? C504 C505 H505 120.0 . . ? C506 C505 C504 120.0 . . ? C506 C505 H505 120.0 . . ? O229 C228 C221 116(4) . . ? O229 C228 N230 127(5) . . ? N230 C228 C221 117(4) . . ? O681 S678 C677 106(2) . . ? O679 S678 O681 111(3) . . ? O679 S678 C677 110(4) . . ? O679 S678 O680 128(5) . . ? O680 S678 O681 99(3) . . ? O680 S678 C677 101(3) . . ? O300 C299 N301 123(7) . . ? O300 C299 C292 122(5) . . ? N301 C299 C292 114(5) . . ? H20A C204 H20B 107.7 . . ? C205 C204 H20A 108.9 . . ? C205 C204 H20B 108.9 . . ? N203 C204 H20A 108.9 . . ? N203 C204 H20B 108.9 . . ? N203 C204 C205 114(4) . . ? N867 C865 C863 102(3) . . ? O866 C865 C863 136(4) . . ? O866 C865 N867 122(4) . . ? C110 N112 H112 114.3 . . ? C110 N112 C113 131(4) . . ? C113 N112 H112 114.3 . . ? C814 N813 H813 114.2 . . ? C811 N813 H813 114.2 . . ? C811 N813 C814 132(4) . . ? C4B N3B H3B 113.0 . . ? C1B N3B H3B 113.0 . . ? C1B N3B C4B 134(5) . . ? O33B C32B C31B 122(5) . . ? O33B C32B N34B 123(4) . . ? N34B C32B C31B 114(5) . . ? C299 N301 H301 115.2 . . ? C299 N301 C302 130(5) . . ? C302 N301 H301 115.2 . . ? C325 N327 H327 121.9 . . ? C325 N327 C328 116(4) . . ? C328 N327 H327 121.9 . . ? N220 C221 C228 114(3) . . ? C222 C221 C228 126(3) . . ? C222 C221 N220 120.0 . . ? C221 C222 H222 120.0 . . ? C223 C222 C221 120.0 . . ? C223 C222 H222 120.0 . . ? C222 C223 S224 114.2(14) . . ? C222 C223 C218 120.0 . . ? C218 C223 S224 125.5(14) . . ? C223 C218 C219 120.0 . . ? C223 C218 C216 120.0 . . ? C219 C218 C216 120.0 . . ? C218 C219 N220 120.0 . . ? C218 C219 C214 120.0 . . ? C214 C219 N220 120.0 . . ? C219 C214 N213 118(3) . . ? C215 C214 C219 120.0 . . ? C215 C214 N213 121(3) . . ? C214 C215 H215 120.0 . . ? C217 C215 C214 120.0 . . ? C217 C215 H215 120.0 . . ? C215 C217 H217 120.0 . . ? C215 C217 C216 120.0 . . ? C216 C217 H217 120.0 . . ? C218 C216 H216 120.0 . . ? C217 C216 C218 120.0 . . ? C217 C216 H216 120.0 . . ? S224 O226 Ca00 139(2) . . ? N740 C738 C733 116(4) . . ? O739 C738 N740 118(4) . . ? O739 C738 C733 126(4) . . ? N21 C22 C23 120.0 . . ? N21 C22 C29 112(3) . . ? C23 C22 C29 128(3) . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 S25 114.5(16) . . ? C19 C24 S25 125.0(16) . . ? C24 C19 C18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 C18 120.0 . . ? C19 C20 N21 120.0 . . ? C19 C20 C15 120.0 . . ? C15 C20 N21 120.0 . . ? C20 C15 N14 117(3) . . ? C16 C15 C20 120.0 . . ? C16 C15 N14 123(3) . . ? C15 C16 H16 120.0 . . ? C15 C16 C17 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 H18 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C66 N68 H68 115.9 . . ? C66 N68 C69 128(5) . . ? C69 N68 H68 115.9 . . ? C276 C277 S278 116.1(9) . . ? C272 C277 S278 123.9(9) . . ? C277 C276 H276 120.0 . . ? C277 C276 C275 120.0 . . ? C275 C276 H276 120.0 . . ? N274 C275 C276 120.0 . . ? C282 C275 C276 122(2) . . ? C282 C275 N274 118(2) . . ? C273 N274 C275 120.0 . . ? N274 C273 C272 120.0 . . ? N274 C273 C268 120.0 . . ? C272 C273 C268 120.0 . . ? C273 C272 C277 120.0 . . ? C271 C272 C277 120.0 . . ? C271 C272 C273 120.0 . . ? C272 C271 H271 120.0 . . ? C272 C271 C270 120.0 . . ? C270 C271 H271 120.0 . . ? C271 C270 H270 120.0 . . ? C269 C270 C271 120.0 . . ? C269 C270 H270 120.0 . . ? C270 C269 H269 120.0 . . ? C270 C269 C268 120.0 . . ? C268 C269 H269 120.0 . . ? C273 C268 N267 112.1(19) . . ? C269 C268 C273 120.0 . . ? C269 C268 N267 127.6(19) . . ? C952 N954 H954 114.3 . . ? C952 N954 C955 131(5) . . ? C955 N954 H954 114.3 . . ? N928 C926 C919 122(5) . . ? O927 C926 N928 116(7) . . ? O927 C926 C919 121(7) . . ? C539 N541 H541 116.7 . . ? C539 N541 C542 127(5) . . ? C542 N541 H541 116.7 . . ? C106 N105 C104 120.0 . . ? N105 C106 C107 120.0 . . ? N105 C106 C110 118(4) . . ? C107 C106 C110 122(4) . . ? C106 C107 H107 120.0 . . ? C106 C107 C108 120.0 . . ? C108 C107 H107 120.0 . . ? C107 C108 H108 120.0 . . ? C107 C108 C109 120.0 . . ? C109 C108 H108 120.0 . . ? C108 C109 H109 120.0 . . ? C104 C109 C108 120.0 . . ? C104 C109 H109 120.0 . . ? C109 C104 N105 120.0 . . ? C103 C104 N105 116(4) . . ? C103 C104 C109 124(4) . . ? C255 N257 H257 118.2 . . ? C255 N257 C258 124(5) . . ? C258 N257 H257 118.2 . . ? C926 N928 H928 116.9 . . ? C926 N928 C929 126(5) . . ? C929 N928 H928 116.9 . . ? C865 N867 H867 118.0 . . ? C865 N867 C868 124(3) . . ? C868 N867 H867 118.0 . . ? C209 N210 C205 120.0 . . ? N210 C209 C208 120.0 . . ? N210 C209 C211 121(3) . . ? C208 C209 C211 119(3) . . ? C209 C208 H208 120.0 . . ? C207 C208 C209 120.0 . . ? C207 C208 H208 120.0 . . ? C208 C207 H207 120.0 . . ? C206 C207 C208 120.0 . . ? C206 C207 H207 120.0 . . ? C207 C206 H206 120.0 . . ? C207 C206 C205 120.0 . . ? C205 C206 H206 120.0 . . ? N210 C205 C204 119(3) . . ? C206 C205 C204 121(3) . . ? C206 C205 N210 120.0 . . ? C351 N353 H353 126.5 . . ? C351 N353 C354 107(5) . . ? C354 N353 H353 126.5 . . ? C527 N529 H529 112.6 . . ? C527 N529 C530 135(6) . . ? C530 N529 H529 112.6 . . ? C726 N728 H728 122.7 . . ? C726 N728 C729 115(4) . . ? C729 N728 H728 122.7 . . ? C885 N884 H884 113.8 . . ? C885 N884 C882 132(4) . . ? C882 N884 H884 113.8 . . ? C455 N457 H457 127.8 . . ? C455 N457 C458 104(4) . . ? C458 N457 H457 127.8 . . ? N156 C157 H157 107.8 . . ? N156 C157 C160 121(4) . . ? N156 C157 C163 99(4) . . ? C160 C157 H157 107.8 . . ? C160 C157 C163 112(4) . . ? C163 C157 H157 107.8 . . ? C157 N156 H156 122.3 . . ? C154 N156 C157 115(4) . . ? C154 N156 H156 122.3 . . ? O466 C465 N467 126(6) . . ? O466 C465 C463 115(5) . . ? N467 C465 C463 119(5) . . ? C831 N830 H830 116.6 . . ? C828 N830 H830 116.6 . . ? C828 N830 C831 127(4) . . ? C756 N755 H755 113.5 . . ? C754 N755 H755 113.5 . . ? C754 N755 C756 133(5) . . ? N492 C493 C500 120(3) . . ? C494 C493 N492 120.0 . . ? C494 C493 C500 119(3) . . ? C493 C494 H494 120.0 . . ? C493 C494 C495 120.0 . . ? C495 C494 H494 120.0 . . ? C494 C495 S496 115.0(14) . . ? C494 C495 C490 120.0 . . ? C490 C495 S496 125.0(14) . . ? C495 C490 C489 120.0 . . ? C491 C490 C495 120.0 . . ? C491 C490 C489 120.0 . . ? C490 C491 N492 120.0 . . ? C486 C491 N492 120.0 . . ? C486 C491 C490 120.0 . . ? C491 C486 C487 120.0 . . ? C491 C486 N485 118(2) . . ? C487 C486 N485 122(2) . . ? C486 C487 H487 120.0 . . ? C488 C487 C486 120.0 . . ? C488 C487 H487 120.0 . . ? C487 C488 H488 120.0 . . ? C489 C488 C487 120.0 . . ? C489 C488 H488 120.0 . . ? C490 C489 H489 120.0 . . ? C488 C489 C490 120.0 . . ? C488 C489 H489 120.0 . . ? C705 C706 H706 120.0 . . ? C705 C706 C707 120.0 . . ? C707 C706 H706 120.0 . . ? C706 C705 H705 120.0 . . ? C706 C705 C704 120.0 . . ? C704 C705 H705 120.0 . . ? C705 C704 H704 120.0 . . ? C703 C704 C705 120.0 . . ? C703 C704 H704 120.0 . . ? C704 C703 N708 120.0 . . ? C704 C703 C702 125(4) . . ? N708 C703 C702 115(4) . . ? C707 N708 C703 120.0 . . ? C706 C707 C709 125(4) . . ? N708 C707 C706 120.0 . . ? N708 C707 C709 115(4) . . ? N85A C83A C76A 113(4) . . ? O84A C83A N85A 131(4) . . ? O84A C83A C76A 116(4) . . ? C228 N230 H230 111.9 . . ? C228 N230 C231 136(4) . . ? C231 N230 H230 111.9 . . ? C801 N803 H803 119.9 . . ? C801 N803 C804 120(5) . . ? C804 N803 H803 119.9 . . ? C933 N932 H932 120.8 . . ? C930 N932 H932 120.8 . . ? C930 N932 C933 118(4) . . ? N230 C231 C232 123.5(19) . . ? N230 C231 C236 116.5(19) . . ? C232 C231 C236 120.0 . . ? C231 C232 H232 120.0 . . ? C233 C232 C231 120.0 . . ? C233 C232 H232 120.0 . . ? C232 C233 H233 120.0 . . ? C234 C233 C232 120.0 . . ? C234 C233 H233 120.0 . . ? C233 C234 H234 120.0 . . ? C233 C234 C235 120.0 . . ? C235 C234 H234 120.0 . . ? C234 C235 C236 120.0 . . ? C235 C236 C231 120.0 . . ? N237 C236 C231 120.0 . . ? N237 C236 C235 120.0 . . ? C236 N237 C238 120.0 . . ? N237 C238 C245 117(2) . . ? C239 C238 C245 122(2) . . ? C239 C238 N237 120.0 . . ? C238 C239 H239 120.0 . . ? C240 C239 C238 120.0 . . ? C240 C239 H239 120.0 . . ? C235 C240 S241 123.4(10) . . ? C239 C240 C235 120.0 . . ? C239 C240 S241 116.6(10) . . ? O212 C211 C209 124(4) . . ? O212 C211 N213 130(4) . . ? N213 C211 C209 106(4) . . ? C83A N85A H85C 116.3 . . ? C83A N85A C86A 127(3) . . ? C86A N85A H85C 116.3 . . ? C730 N732 H732 120.6 . . ? C730 N732 C733 119(5) . . ? C733 N732 H732 120.6 . . ? C759 N761 H761 110.1 . . ? C759 N761 C762 140(6) . . ? C762 N761 H761 110.1 . . ? N457 C455 C453 112(5) . . ? O456 C455 N457 143(5) . . ? O456 C455 C453 105(5) . . ? C539 C534 H534 108.2 . . ? C539 C534 C535 108(4) . . ? N532 C534 H534 108.2 . . ? N532 C534 C539 115(5) . . ? N532 C534 C535 109(4) . . ? C535 C534 H534 108.2 . . ? C465 N467 H467 114.5 . . ? C465 N467 C468 131(5) . . ? C468 N467 H467 114.5 . . ? C832 C831 N830 128(2) . . ? C832 C831 C836 120.0 . . ? C836 C831 N830 112(2) . . ? C831 C832 H832 120.0 . . ? C831 C832 C833 120.0 . . ? C833 C832 H832 120.0 . . ? C832 C833 H833 120.0 . . ? C834 C833 C832 120.0 . . ? C834 C833 H833 120.0 . . ? C833 C834 H834 120.0 . . ? C835 C834 C833 120.0 . . ? C835 C834 H834 120.0 . . ? C836 C835 C834 120.0 . . ? C835 C836 C831 120.0 . . ? C835 C836 N837 120.0 . . ? N837 C836 C831 120.0 . . ? C838 N837 C836 120.0 . . ? N837 C838 C839 120.0 . . ? N837 C838 C845 115(3) . . ? C839 C838 C845 123(3) . . ? C838 C839 H839 120.0 . . ? C838 C839 C840 120.0 . . ? C840 C839 H839 120.0 . . ? C835 C840 S841 122.8(11) . . ? C839 C840 S841 117.1(11) . . ? C839 C840 C835 120.0 . . ? N38 C39 C46 109(3) . . ? C40 C39 N38 120.0 . . ? C40 C39 C46 131(3) . . ? C39 C40 H40 120.0 . . ? C39 C40 C41 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 S42 112.7(19) . . ? C36 C41 S42 127.3(19) . . ? C36 C41 C40 120.0 . . ? C41 C36 C37 120.0 . . ? C41 C36 C35 120.0 . . ? C37 C36 C35 120.0 . . ? C36 C37 N38 120.0 . . ? C32 C37 N38 120.0 . . ? C32 C37 C36 120.0 . . ? C37 C32 C33 120.0 . . ? C37 C32 N31 110(2) . . ? C33 C32 N31 129(2) . . ? C32 C33 H33 120.0 . . ? C32 C33 C34 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 H35 120.0 . . ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? O155 C154 N156 125(5) . . ? O155 C154 C152 124(5) . . ? N156 C154 C152 111(4) . . ? C504 C503 H50A 108.9 . . ? C504 C503 H50B 108.9 . . ? H50A C503 H50B 107.7 . . ? N502 C503 C504 113(4) . . ? N502 C503 H50A 108.9 . . ? N502 C503 H50B 108.9 . . ? C66A N68A H68A 116.2 . . ? C66A N68A C69A 128(5) . . ? C69A N68A H68A 116.2 . . ? N541 C539 C534 111(5) . . ? O540 C539 N541 118(7) . . ? O540 C539 C534 131(6) . . ? N711 C709 C707 108(4) . . ? O710 C709 C707 120(5) . . ? O710 C709 N711 133(5) . . ? H49G C49 H49H 106.9 . . ? N48 C49 H49G 107.3 . . ? N48 C49 H49H 107.3 . . ? C50 C49 H49G 107.3 . . ? C50 C49 H49H 107.3 . . ? C50 C49 N48 120(4) . . ? C50B N52B H52B 122.1 . . ? C50B N52B C53B 116(4) . . ? C53B N52B H52B 122.1 . . ? S895 O898 Ca00 138.7(18) . . ? C340 N339 H339 119.6 . . ? C337 N339 H339 119.6 . . ? C337 N339 C340 121(5) . . ? O283 C282 C275 125(4) . . ? O283 C282 N284 117(5) . . ? C275 C282 N284 117(4) . . ? C2A N4A H4A 115.9 . . ? C2A N4A C5A 128(5) . . ? C5A N4A H4A 115.9 . . ? H94A C948 H94B 107.3 . . ? C947 C948 H94A 108.2 . . ? C947 C948 H94B 108.2 . . ? C949 C948 H94A 108.2 . . ? C949 C948 H94B 108.2 . . ? C949 C948 C947 116(4) . . ? C31B N30B H30C 122.1 . . ? C28B N30B H30C 122.1 . . ? C28B N30B C31B 116(4) . . ? N3B C4B H4BA 107.6 . . ? N3B C4B H4BB 107.6 . . ? H4BA C4B H4BB 107.0 . . ? C5B C4B N3B 119(5) . . ? C5B C4B H4BA 107.6 . . ? C5B C4B H4BB 107.6 . . ? C428 N430 H430 118.4 . . ? C428 N430 C431 123(3) . . ? C431 N430 H430 118.4 . . ? N308 C303 C304 120.0 . . ? N308 C303 C302 115(4) . . ? C304 C303 C302 124(4) . . ? C303 N308 C307 120.0 . . ? N308 C307 C309 112(4) . . ? C306 C307 N308 120.0 . . ? C306 C307 C309 128(4) . . ? C307 C306 H306 120.0 . . ? C307 C306 C305 120.0 . . ? C305 C306 H306 120.0 . . ? C306 C305 H305 120.0 . . ? C304 C305 C306 120.0 . . ? C304 C305 H305 120.0 . . ? C303 C304 H304 120.0 . . ? C305 C304 C303 120.0 . . ? C305 C304 H304 120.0 . . ? C154 C152 H152 100.5 . . ? C154 C152 C153 113(4) . . ? N151 C152 C154 122(4) . . ? N151 C152 H152 100.5 . . ? N151 C152 C153 115(4) . . ? C153 C152 H152 100.5 . . ? O310 C309 C307 121(6) . . ? O310 C309 N311 126(7) . . ? N311 C309 C307 114(5) . . ? O856 C855 N857 123(5) . . ? O856 C855 C853 123(5) . . ? N857 C855 C853 113(5) . . ? C83 N85 H85 116.7 . . ? C83 N85 C86 127(3) . . ? C86 N85 H85 116.7 . . ? C859 C858 H85A 109.5 . . ? C859 C858 H85B 109.5 . . ? C859 C858 N857 111(4) . . ? H85A C858 H85B 108.1 . . ? N857 C858 H85A 109.5 . . ? N857 C858 H85B 109.5 . . ? H95A C950 H95B 106.9 . . ? N951 C950 H95A 107.4 . . ? N951 C950 H95B 107.4 . . ? C949 C950 H95A 107.4 . . ? C949 C950 H95B 107.4 . . ? C949 C950 N951 120(4) . . ? H90A C902 H90B 107.7 . . ? N901 C902 H90A 108.9 . . ? N901 C902 H90B 108.9 . . ? N901 C902 C903 114(3) . . ? C903 C902 H90A 108.9 . . ? C903 C902 H90B 108.9 . . ? O764 C763 C762 135(4) . . ? O765 C763 C762 107(4) . . ? O765 C763 O764 116(4) . . ? C29A N31A H31A 111.4 . . ? C29A N31A C32A 137(5) . . ? C32A N31A H31A 111.4 . . ? C855 N857 C858 118(5) . . ? C855 N857 H857 121.1 . . ? C858 N857 H857 121.1 . . ? N761 C759 C756 124(6) . . ? O760 C759 N761 104(6) . . ? O760 C759 C756 132(7) . . ? N353 C351 O352 136(5) . . ? N353 C351 C345 114(6) . . ? O352 C351 C345 110(7) . . ? C268 N267 H267 115.9 . . ? C265 N267 C268 128(4) . . ? C265 N267 H267 115.9 . . ? O629 C628 N630 125(5) . . ? O629 C628 C621 118(4) . . ? N630 C628 C621 113(4) . . ? O727 C726 N728 135(5) . . ? O727 C726 C719 105(4) . . ? N728 C726 C719 119(5) . . ? C703 C702 H70B 108.3 . . ? C703 C702 H70C 108.3 . . ? H70B C702 H70C 107.4 . . ? N701 C702 C703 116(5) . . ? N701 C702 H70B 108.3 . . ? N701 C702 H70C 108.3 . . ? H1A C1 H1B 109.1 . . ? S159 C1 H1A 111.2 . . ? S159 C1 H1B 111.2 . . ? C2 C1 H1A 111.2 . . ? C2 C1 H1B 111.2 . . ? C2 C1 S159 103(8) . . ? C534 N532 H532 118.5 . . ? C531 N532 C534 123(5) . . ? C531 N532 H532 118.5 . . ? O939 C938 C933 111(4) . . ? O939 C938 N940 131(5) . . ? N940 C938 C933 118(4) . . ? N353 C354 H354 108.3 . . ? N353 C354 C356 107(4) . . ? N353 C354 C355 118(5) . . ? C356 C354 H354 108.3 . . ? C356 C354 C355 106(4) . . ? C355 C354 H354 108.3 . . ? C286 C285 C290 120.0 . . ? C286 C285 N284 124(2) . . ? C290 C285 N284 116(2) . . ? C285 C286 H286 120.0 . . ? C287 C286 C285 120.0 . . ? C287 C286 H286 120.0 . . ? C286 C287 H287 120.0 . . ? C286 C287 C288 120.0 . . ? C288 C287 H287 120.0 . . ? C287 C288 H288 120.0 . . ? C289 C288 C287 120.0 . . ? C289 C288 H288 120.0 . . ? C290 C289 C288 120.0 . . ? C289 C290 C285 120.0 . . ? N291 C290 C285 120.0 . . ? N291 C290 C289 120.0 . . ? C292 N291 C290 120.0 . . ? N291 C292 C299 119(3) . . ? C293 C292 C299 121(3) . . ? C293 C292 N291 120.0 . . ? C292 C293 H293 120.0 . . ? C292 C293 C294 120.0 . . ? C294 C293 H293 120.0 . . ? C289 C294 S295 122.6(13) . . ? C293 C294 S295 117.1(13) . . ? C293 C294 C289 120.0 . . ? N932 C933 C938 110(4) . . ? N932 C933 H933 112.3 . . ? N932 C933 C934 105(4) . . ? C938 C933 H933 112.3 . . ? C934 C933 C938 104(3) . . ? C934 C933 H933 112.3 . . ? C139 C134 H134 104.1 . . ? N133 C134 H134 104.1 . . ? N133 C134 C139 122(4) . . ? N133 C134 C135 107(4) . . ? C135 C134 H134 104.1 . . ? C135 C134 C139 114(4) . . ? C534 C535 H53A 107.2 . . ? C534 C535 H53B 107.2 . . ? H53A C535 H53B 106.8 . . ? C536 C535 C534 121(4) . . ? C536 C535 H53A 107.2 . . ? C536 C535 H53B 107.2 . . ? C59A N58A H58A 113.9 . . ? C56A N58A H58A 113.9 . . ? C56A N58A C59A 132(4) . . ? C961 C960 H960 112.2 . . ? C963 C960 H960 112.2 . . ? C963 C960 C961 119(6) . . ? N959 C960 H960 112.2 . . ? N959 C960 C961 108(5) . . ? N959 C960 C963 91(5) . . ? C661 C662 H662 120.0 . . ? C661 C662 C663 120.0 . . ? C663 C662 H662 120.0 . . ? C662 C661 H661 120.0 . . ? C662 C661 C660 120.0 . . ? C660 C661 H661 120.0 . . ? C661 C660 H660 120.0 . . ? C659 C660 C661 120.0 . . ? C659 C660 H660 120.0 . . ? C660 C659 N664 120.0 . . ? C658 C659 C660 129(4) . . ? C658 C659 N664 111(4) . . ? C659 N664 C663 120.0 . . ? C662 C663 C665 120(3) . . ? N664 C663 C662 120.0 . . ? N664 C663 C665 120(3) . . ? O2B C1B N3B 120(4) . . ? O2B C1B C93A 111(5) . . ? N3B C1B C93A 126(5) . . ? C806 C807 H807 120.0 . . ? C806 C807 C808 120.0 . . ? C808 C807 H807 120.0 . . ? C807 C806 H806 120.0 . . ? C805 C806 C807 120.0 . . ? C805 C806 H806 120.0 . . ? C806 C805 N810 120.0 . . ? C804 C805 C806 123(3) . . ? C804 C805 N810 117(3) . . ? C809 N810 C805 120.0 . . ? N810 C809 C808 120.0 . . ? N810 C809 C811 115(3) . . ? C808 C809 C811 125(3) . . ? C807 C808 H808 120.0 . . ? C809 C808 C807 120.0 . . ? C809 C808 H808 120.0 . . ? C9A C10A N11A 120.0 . . ? C9A C10A C12A 126(5) . . ? N11A C10A C12A 114(5) . . ? C10A C9A H9A 120.0 . . ? C10A C9A C8A 120.0 . . ? C8A C9A H9A 120.0 . . ? C9A C8A H8A 120.0 . . ? C7A C8A C9A 120.0 . . ? C7A C8A H8A 120.0 . . ? C8A C7A H7A 120.0 . . ? C8A C7A C6A 120.0 . . ? C6A C7A H7A 120.0 . . ? C7A C6A C5A 121(4) . . ? N11A C6A C7A 120.0 . . ? N11A C6A C5A 119(4) . . ? C6A N11A C10A 120.0 . . ? O330 C329 N331 114(5) . . ? C328 C329 O330 120(6) . . ? C328 C329 N331 125(6) . . ? C32B C31B H31B 108.8 . . ? C32B C31B H31C 108.8 . . ? N30B C31B C32B 114(5) . . ? N30B C31B H31B 108.8 . . ? N30B C31B H31C 108.8 . . ? H31B C31B H31C 107.7 . . ? C45B C43B H43B 106.4 . . ? C44B C43B H43B 106.4 . . ? C44B C43B C45B 114(5) . . ? N42B C43B H43B 106.4 . . ? N42B C43B C45B 118(4) . . ? N42B C43B C44B 105(5) . . ? C556 N555 H555 113.7 . . ? C553 N555 H555 113.7 . . ? C553 N555 C556 133(5) . . ? C5 N4 H4 121.0 . . ? C2 N4 H4 121.0 . . ? C2 N4 C5 118(6) . . ? C934 C935 H935 110.9 . . ? C934 C935 C937 117(4) . . ? C937 C935 H935 110.9 . . ? C936 C935 H935 110.9 . . ? C936 C935 C934 111(4) . . ? C936 C935 C937 95(4) . . ? C356 N358 H358 119.6 . . ? C356 N358 C359 121(5) . . ? C359 N358 H358 119.6 . . ? C933 C934 C935 109(3) . . ? C933 C934 H93A 109.8 . . ? C933 C934 H93B 109.8 . . ? C935 C934 H93A 109.8 . . ? C935 C934 H93B 109.8 . . ? H93A C934 H93B 108.2 . . ? C558 N560 H560 118.9 . . ? C558 N560 C561 122(5) . . ? C561 N560 H560 118.9 . . ? N339 C340 H340 105.3 . . ? N339 C340 C342 121(5) . . ? N339 C340 C341 123(5) . . ? C342 C340 H340 105.3 . . ? C341 C340 H340 105.3 . . ? C341 C340 C342 95(4) . . ? N457 C458 H45A 110.8 . . ? N457 C458 H45B 110.8 . . ? N457 C458 C459 105(4) . . ? H45A C458 H45B 108.9 . . ? C459 C458 H45A 110.8 . . ? C459 C458 H45B 110.8 . . ? O46B C45B C43B 124(5) . . ? O46B C45B N47B 120(7) . . ? N47B C45B C43B 116(5) . . ? C950 N951 H95C 109.5 . . ? C950 N951 H95D 109.5 . . ? C950 N951 H95E 109.5 . . ? H95C N951 H95D 109.5 . . ? H95C N951 H95E 109.5 . . ? H95D N951 H95E 109.5 . . ? O744 C743 C741 125(6) . . ? O744 C743 N745 117(6) . . ? N745 C743 C741 114(5) . . ? H53C C538 H53D 109.5 . . ? H53C C538 H53E 109.5 . . ? H53D C538 H53E 109.5 . . ? C536 C538 H53C 109.5 . . ? C536 C538 H53D 109.5 . . ? C536 C538 H53E 109.5 . . ? O802 C801 N803 129(5) . . ? O802 C801 C800 118(5) . . ? N803 C801 C800 113(5) . . ? N761 C762 C763 129(4) . . ? N761 C762 H76A 105.0 . . ? N761 C762 H76B 105.0 . . ? C763 C762 H76A 105.0 . . ? C763 C762 H76B 105.0 . . ? H76A C762 H76B 105.9 . . ? O13A C12A C10A 120(6) . . ? O13A C12A N14A 130(5) . . ? N14A C12A C10A 109(5) . . ? C9 C10 N11 120.0 . . ? C9 C10 C12 124(5) . . ? N11 C10 C12 116(5) . . ? C10 C9 H9 120.0 . . ? C8 C9 C10 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C8 H8 120.0 . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C7 H7 120.0 . . ? C6 C7 C8 120.0 . . ? C6 C7 H7 120.0 . . ? C7 C6 N11 120.0 . . ? C7 C6 C5 126(5) . . ? N11 C6 C5 114(5) . . ? C6 N11 C10 120.0 . . ? N92A C93A C1B 111(3) . . ? C94A C93A C1B 128(3) . . ? C94A C93A N92A 120.0 . . ? C93A C94A H94J 120.0 . . ? C93A C94A C95A 120.0 . . ? C95A C94A H94J 120.0 . . ? C94A C95A S96A 116.3(10) . . ? C94A C95A C90A 120.0 . . ? C90A C95A S96A 123.7(10) . . ? C95A C90A C89A 120.0 . . ? C91A C90A C95A 120.0 . . ? C91A C90A C89A 120.0 . . ? C90A C91A N92A 120.0 . . ? C86A C91A N92A 120.0 . . ? C86A C91A C90A 120.0 . . ? C91A C86A N85A 112(2) . . ? C91A C86A C87A 120.0 . . ? C87A C86A N85A 128(2) . . ? C86A C87A H87A 120.0 . . ? C88A C87A C86A 120.0 . . ? C88A C87A H87A 120.0 . . ? C87A C88A H88A 120.0 . . ? C87A C88A C89A 120.0 . . ? C89A C88A H88A 120.0 . . ? C90A C89A H89A 120.0 . . ? C88A C89A C90A 120.0 . . ? C88A C89A H89A 120.0 . . ? O357 C356 C354 118(6) . . ? O357 C356 N358 128(6) . . ? N358 C356 C354 114(5) . . ? N541 C542 H542 108.4 . . ? N541 C542 C543 117(4) . . ? N541 C542 C544 107(4) . . ? C543 C542 H542 108.4 . . ? C543 C542 C544 107(4) . . ? C544 C542 H542 108.4 . . ? H94C C942 H94D 109.5 . . ? H94C C942 H94E 109.5 . . ? H94D C942 H94E 109.5 . . ? C941 C942 H94C 109.5 . . ? C941 C942 H94D 109.5 . . ? C941 C942 H94E 109.5 . . ? O731 C730 N732 123(6) . . ? O731 C730 C729 120(7) . . ? N732 C730 C729 117(6) . . ? H13A C138 H13C 109.5 . . ? H13A C138 H13D 109.5 . . ? H13C C138 H13D 109.5 . . ? C136 C138 H13A 109.5 . . ? C136 C138 H13C 109.5 . . ? C136 C138 H13D 109.5 . . ? C947 C946 H946 107.6 . . ? C952 C946 H946 107.6 . . ? C952 C946 C947 115(4) . . ? N945 C946 H946 107.6 . . ? N945 C946 C947 108(4) . . ? N945 C946 C952 110(4) . . ? H51A C51C H51B 108.1 . . ? N52C C51C H51A 109.5 . . ? N52C C51C H51B 109.5 . . ? N52C C51C C50C 111(4) . . ? C50C C51C H51A 109.5 . . ? C50C C51C H51B 109.5 . . ? S60B C59B H59A 105.6 . . ? S60B C59B H59B 105.6 . . ? H59A C59B H59B 106.1 . . ? C58B C59B S60B 127(4) . . ? C58B C59B H59A 105.6 . . ? C58B C59B H59B 105.6 . . ? C935 C937 H93C 109.5 . . ? C935 C937 H93D 109.5 . . ? C935 C937 H93E 109.5 . . ? H93C C937 H93D 109.5 . . ? H93C C937 H93E 109.5 . . ? H93D C937 H93E 109.5 . . ? C152 N151 H151 118.9 . . ? C149 N151 C152 122(5) . . ? C149 N151 H151 118.9 . . ? C948 C947 C946 110(4) . . ? C948 C947 H94F 109.8 . . ? C948 C947 H94G 109.8 . . ? C946 C947 H94F 109.8 . . ? C946 C947 H94G 109.8 . . ? H94F C947 H94G 108.2 . . ? H14B C143 H14C 109.5 . . ? H14B C143 H14D 109.5 . . ? H14C C143 H14D 109.5 . . ? C142 C143 H14B 109.5 . . ? C142 C143 H14C 109.5 . . ? C142 C143 H14D 109.5 . . ? C55B N57B H57B 119.4 . . ? C55B N57B C58B 121(5) . . ? C58B N57B H57B 119.4 . . ? O140 C139 C134 117(6) . . ? O140 C139 N141 135(7) . . ? N141 C139 C134 108(4) . . ? N358 C359 H359 110.1 . . ? N358 C359 C360 103(5) . . ? N358 C359 C362 110(4) . . ? C360 C359 H359 110.1 . . ? C360 C359 C362 113(5) . . ? C362 C359 H359 110.1 . . ? H24A C248 H24B 108.0 . . ? C249 C248 H24A 109.4 . . ? C249 C248 H24B 109.4 . . ? N247 C248 H24A 109.4 . . ? N247 C248 H24B 109.4 . . ? N247 C248 C249 111(4) . . ? C249 C250 H250 120.0 . . ? C249 C250 C251 120.0 . . ? C251 C250 H250 120.0 . . ? C250 C249 C248 122(3) . . ? N254 C249 C248 117(3) . . ? N254 C249 C250 120.0 . . ? C249 N254 C253 120.0 . . ? N254 C253 C252 120.0 . . ? N254 C253 C255 116(4) . . ? C252 C253 C255 124(4) . . ? C253 C252 H252 120.0 . . ? C251 C252 C253 120.0 . . ? C251 C252 H252 120.0 . . ? C250 C251 H251 120.0 . . ? C252 C251 C250 120.0 . . ? C252 C251 H251 120.0 . . ? H75A C752 H75B 109.5 . . ? H75A C752 H75C 109.5 . . ? H75B C752 H75C 109.5 . . ? C751 C752 H75A 109.5 . . ? C751 C752 H75B 109.5 . . ? C751 C752 H75C 109.5 . . ? O429 C428 N430 129(3) . . ? O429 C428 C421 118(3) . . ? N430 C428 C421 113(3) . . ? C463 N464 C459 120.0 . . ? C465 C463 N464 115(4) . . ? C465 C463 C462 125(4) . . ? C462 C463 N464 120.0 . . ? C463 C462 H462 120.0 . . ? C463 C462 C461 120.0 . . ? C461 C462 H462 120.0 . . ? C462 C461 H461 120.0 . . ? C460 C461 C462 120.0 . . ? C460 C461 H461 120.0 . . ? C461 C460 H460 120.0 . . ? C461 C460 C459 120.0 . . ? C459 C460 H460 120.0 . . ? N464 C459 C458 116(4) . . ? C460 C459 C458 124(4) . . ? C460 C459 N464 120.0 . . ? O533 C531 N532 123(6) . . ? O533 C531 C530 114(7) . . ? N532 C531 C530 123(7) . . ? H84A C848 H84B 106.4 . . ? C849 C848 H84A 106.2 . . ? C849 C848 H84B 106.2 . . ? C849 C848 N847 124(6) . . ? N847 C848 H84A 106.2 . . ? N847 C848 H84B 106.2 . . ? C214 N213 H213 116.0 . . ? C211 N213 C214 128(4) . . ? C211 N213 H213 116.0 . . ? C702 N701 H701 114.8 . . ? C699 N701 C702 130(4) . . ? C699 N701 H701 114.8 . . ? C709 N711 H711 119.5 . . ? C709 N711 C712 121(4) . . ? C712 N711 H711 119.5 . . ? O528 C527 C520 119(5) . . ? N529 C527 O528 107(5) . . ? N529 C527 C520 133(6) . . ? C14B N13B H13B 113.6 . . ? C14B N13B C11B 133(4) . . ? C11B N13B H13B 113.6 . . ? O29B C28B N30B 127(4) . . ? O29B C28B C21B 109(4) . . ? N30B C28B C21B 123(5) . . ? N20B C21B C28B 117(3) . . ? C22B C21B C28B 122(3) . . ? C22B C21B N20B 120.0 . . ? C21B C22B H22B 120.0 . . ? C23B C22B C21B 120.0 . . ? C23B C22B H22B 120.0 . . ? C22B C23B S24B 113.6(17) . . ? C22B C23B C18B 120.0 . . ? C18B C23B S24B 126.3(17) . . ? C23B C18B C19B 120.0 . . ? C23B C18B C17B 120.0 . . ? C19B C18B C17B 120.0 . . ? C18B C19B N20B 120.0 . . ? C18B C19B C14B 120.0 . . ? C14B C19B N20B 120.0 . . ? N13B C14B C19B 111(2) . . ? N13B C14B C15B 129(2) . . ? C19B C14B C15B 120.0 . . ? C14B C15B H15B 120.0 . . ? C16B C15B C14B 120.0 . . ? C16B C15B H15B 120.0 . . ? C15B C16B H16B 120.0 . . ? C17B C16B C15B 120.0 . . ? C17B C16B H16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C16B C17B C18B 120.0 . . ? C16B C17B H17B 120.0 . . ? C503 N502 H502 118.7 . . ? C500 N502 C503 123(5) . . ? C500 N502 H502 118.7 . . ? O923 S922 C921 112(3) . . ? O923 S922 O925 116(3) . . ? O924 S922 O923 109(3) . . ? O924 S922 C921 113(3) . . ? O924 S922 O925 97(3) . . ? O925 S922 C921 110(2) . . ? O256 C255 N257 122(6) . . ? O256 C255 C253 116(5) . . ? N257 C255 C253 122(6) . . ? N813 C814 C815 125(2) . . ? N813 C814 C819 114(2) . . ? C815 C814 C819 120.0 . . ? C814 C815 H815 120.0 . . ? C814 C815 C816 120.0 . . ? C816 C815 H815 120.0 . . ? C815 C816 H816 120.0 . . ? C817 C816 C815 120.0 . . ? C817 C816 H816 120.0 . . ? C816 C817 H817 120.0 . . ? C816 C817 C818 120.0 . . ? C818 C817 H817 120.0 . . ? C819 C818 C817 120.0 . . ? C818 C819 C814 120.0 . . ? C818 C819 N820 120.0 . . ? N820 C819 C814 120.0 . . ? C819 N820 C821 120.0 . . ? N820 C821 C828 110(2) . . ? C822 C821 N820 120.0 . . ? C822 C821 C828 130(2) . . ? C821 C822 H822 120.0 . . ? C821 C822 C823 120.0 . . ? C823 C822 H822 120.0 . . ? C818 C823 S824 129.6(13) . . ? C822 C823 S824 110.3(13) . . ? C822 C823 C818 120.0 . . ? C411 N413 H413 112.4 . . ? C411 N413 C414 135(4) . . ? C414 N413 H413 112.4 . . ? N57B C55B C53B 124(5) . . ? O56B C55B N57B 121(5) . . ? O56B C55B C53B 114(5) . . ? S361 C200 H20C 107.3 . . ? S361 C200 H20D 107.3 . . ? H20C C200 H20D 106.9 . . ? C201 C200 S361 120(4) . . ? C201 C200 H20C 107.3 . . ? C201 C200 H20D 107.3 . . ? S758 C757 H75D 108.5 . . ? S758 C757 H75E 108.5 . . ? H75D C757 H75E 107.5 . . ? C756 C757 S758 115(5) . . ? C756 C757 H75D 108.5 . . ? C756 C757 H75E 108.5 . . ? C245 N247 C248 111(3) . . ? C245 N247 H247 124.3 . . ? C248 N247 H247 124.3 . . ? O482 S479 C478 100(2) . . ? O481 S479 O482 110(4) . . ? O481 S479 C478 114(3) . . ? O480 S479 O482 110(3) . . ? O480 S479 O481 118(4) . . ? O480 S479 C478 103(3) . . ? C611 N613 H613 112.7 . . ? C611 N613 C614 135(4) . . ? C614 N613 H613 112.7 . . ? O723 S722 O724 106.4(19) . . ? O723 S722 C721 113(3) . . ? O723 S722 O725 120(4) . . ? O724 S722 C721 106(3) . . ? O724 S722 O725 104(2) . . ? O725 S722 C721 106(2) . . ? O81A S79A C78A 109(3) . . ? O82A S79A O81A 113(3) . . ? O82A S79A C78A 111(3) . . ? O82A S79A O80A 112(2) . . ? O80A S79A O81A 110(2) . . ? O80A S79A C78A 103(3) . . ? O244 S241 C240 105(3) . . ? O244 S241 O243 104(2) . . ? O244 S241 O242 106(2) . . ? O243 S241 C240 100(3) . . ? O242 S241 C240 98(2) . . ? O242 S241 O243 139(3) . . ? N327 C325 C319 116(4) . . ? O326 C325 N327 139(4) . . ? O326 C325 C319 105(4) . . ? C49 N48 H48 118.9 . . ? C46 N48 C49 122(4) . . ? C46 N48 H48 118.9 . . ? O57 C56 N58 124(5) . . ? O57 C56 C54 113(5) . . ? N58 C56 C54 124(5) . . ? O80 S79 O81 125(5) . . ? O80 S79 O82 102(5) . . ? O80 S79 C78 101(4) . . ? O81 S79 C78 103(3) . . ? O82 S79 O81 113(4) . . ? O82 S79 C78 112(3) . . ? N112 C110 C106 108(5) . . ? O111 C110 N112 117(5) . . ? O111 C110 C106 134(7) . . ? O931 C930 N932 125(5) . . ? O931 C930 C929 126(5) . . ? N932 C930 C929 108(4) . . ? N928 C929 C930 106(5) . . ? N928 C929 H92A 110.6 . . ? N928 C929 H92B 110.6 . . ? C930 C929 H92A 110.6 . . ? C930 C929 H92B 110.6 . . ? H92A C929 H92B 108.7 . . ? O880 S878 C877 112(2) . . ? O880 S878 O879 109(3) . . ? O880 S878 O881 109(3) . . ? O879 S878 C877 103(2) . . ? O881 S878 C877 118(3) . . ? O881 S878 O879 104(2) . . ? O296 Ca1 O15X 71.7(13) . . ? O296 Ca1 O14X 83.5(14) . . ? O296 Ca1 O827 137.8(13) . . ? O15X Ca1 O14X 86.0(14) . . ? O15X Ca1 O827 131.2(13) . . ? O17X Ca1 O296 80.4(12) . . ? O17X Ca1 O15X 70.1(13) . . ? O17X Ca1 O14X 154.5(14) . . ? O17X Ca1 O13X 107.0(15) . . ? O17X Ca1 O827 77.9(12) . . ? O17X Ca1 O16X 103.3(12) . . ? O14X Ca1 O827 126.6(14) . . ? O13X Ca1 O296 71.6(15) . . ? O13X Ca1 O15X 143.1(17) . . ? O13X Ca1 O14X 86.3(15) . . ? O13X Ca1 O827 80.8(14) . . ? O16X Ca1 O296 148.6(12) . . ? O16X Ca1 O15X 80.2(13) . . ? O16X Ca1 O14X 80.7(13) . . ? O16X Ca1 O13X 133.7(15) . . ? O16X Ca1 O827 72.3(12) . . ? C1 S159 C163 104(2) . . ? O4X Ca2 O5X 69.9(12) . . ? O3X Ca2 O4X 78.8(15) . . ? O3X Ca2 O2X 140.3(15) . . ? O3X Ca2 O5X 144.7(14) . . ? O6X Ca2 O4X 99.5(18) . . ? O6X Ca2 O3X 91(2) . . ? O6X Ca2 O1X 176.8(17) . . ? O6X Ca2 O2X 97.1(19) . . ? O6X Ca2 O5X 79.0(14) . . ? O1X Ca2 O4X 81.8(15) . . ? O1X Ca2 O3X 86(2) . . ? O1X Ca2 O2X 83.8(16) . . ? O1X Ca2 O5X 104.2(14) . . ? O2X Ca2 O4X 137.0(14) . . ? O2X Ca2 O5X 74.9(12) . . ? O8X Ca0A O12X 66.2(13) . . ? O8X Ca0A O10X 93.9(16) . . ? O7X Ca0A O8X 73.6(19) . . ? O7X Ca0A O9X 79(2) . . ? O7X Ca0A O11X 148.2(18) . . ? O7X Ca0A O12X 138.1(18) . . ? O7X Ca0A O10X 103(2) . . ? O9X Ca0A O8X 145.4(17) . . ? O9X Ca0A O11X 72.5(14) . . ? O9X Ca0A O12X 143.2(15) . . ? O9X Ca0A O10X 72.7(16) . . ? O11X Ca0A O8X 138.1(14) . . ? O11X Ca0A O12X 72.3(11) . . ? O11X Ca0A O10X 80.8(16) . . ? O765 Ca0A O8X 91.2(13) . . ? O765 Ca0A O7X 95.1(19) . . ? O765 Ca0A O9X 111.6(14) . . ? O765 Ca0A O11X 83.7(12) . . ? O765 Ca0A O12X 74.7(13) . . ? O765 Ca0A O10X 161.7(18) . . ? O10X Ca0A O12X 91.3(16) . . ? C751 N750 H750 115.1 . . ? C748 N750 H750 115.1 . . ? C748 N750 C751 130(5) . . ? C752 C751 H751 109.7 . . ? C752 C751 C754 108(5) . . ? N750 C751 C752 106(5) . . ? N750 C751 H751 109.7 . . ? N750 C751 C754 113(5) . . ? C754 C751 H751 109.7 . . ? N146 C144 C142 111(5) . . ? O145 C144 N146 122(7) . . ? O145 C144 C142 126(6) . . ? H55A C551 H55B 107.2 . . ? N552 C551 H55A 108.0 . . ? N552 C551 H55B 108.0 . . ? N552 C551 C550 117(3) . . ? C550 C551 H55A 108.0 . . ? C550 C551 H55B 108.0 . . ? C935 C936 H93F 109.5 . . ? C935 C936 H93G 109.5 . . ? C935 C936 H93H 109.5 . . ? H93F C936 H93G 109.5 . . ? H93F C936 H93H 109.5 . . ? H93G C936 H93H 109.5 . . ? C354 C355 H35A 109.5 . . ? C354 C355 H35B 109.5 . . ? C354 C355 H35C 109.5 . . ? H35A C355 H35B 109.5 . . ? H35A C355 H35C 109.5 . . ? H35B C355 H35C 109.5 . . ? C309 N311 H311 118.7 . . ? C309 N311 C312 123(5) . . ? C312 N311 H311 118.7 . . ? C144 N146 H146 111.2 . . ? C144 N146 C147 138(8) . . ? C147 N146 H146 111.2 . . ? C134 N133 H133 113.0 . . ? C131 N133 C134 134(5) . . ? C131 N133 H133 113.0 . . ? O132 C131 N133 125(5) . . ? O132 C131 C130 118(5) . . ? N133 C131 C130 116(5) . . ? C131 C130 H13E 108.1 . . ? C131 C130 H13F 108.1 . . ? H13E C130 H13F 107.3 . . ? N129 C130 C131 117(5) . . ? N129 C130 H13E 108.1 . . ? N129 C130 H13F 108.1 . . ? C551 N552 H55C 109.5 . . ? C551 N552 H55D 109.5 . . ? C551 N552 H55E 109.5 . . ? H55C N552 H55D 109.5 . . ? H55C N552 H55E 109.5 . . ? H55D N552 H55E 109.5 . . ? C32B N34B H34L 115.1 . . ? C32B N34B C35B 130(4) . . ? C35B N34B H34L 115.1 . . ? C314 C315 H315 120.0 . . ? C314 C315 C316 120.0 . . ? C316 C315 H315 120.0 . . ? C315 C314 H314 120.0 . . ? C315 C314 C313 120.0 . . ? C313 C314 H314 120.0 . . ? C314 C313 H313 120.0 . . ? C312 C313 C314 120.0 . . ? C312 C313 H313 120.0 . . ? C313 C312 N311 127(3) . . ? C313 C312 C317 120.0 . . ? C317 C312 N311 112(3) . . ? C316 C317 C312 120.0 . . ? C317 C316 C315 120.0 . . ? C317 C316 C2B 120.0 . . ? C2B C316 C315 120.0 . . ? C316 C2B C320 120.0 . . ? C316 C2B S321 122.1(18) . . ? C320 C2B S321 117.8(18) . . ? C2B C320 H320 120.0 . . ? C319 C320 C2B 120.0 . . ? C319 C320 H320 120.0 . . ? C320 C319 C325 127(3) . . ? C320 C319 N318 120.0 . . ? N318 C319 C325 113(3) . . ? C319 N318 C317 120.0 . . ? S60B C1A H1AA 111.7 . . ? S60B C1A H1AB 111.7 . . ? H1AA C1A H1AB 109.5 . . ? C2A C1A S60B 100(4) . . ? C2A C1A H1AA 111.7 . . ? C2A C1A H1AB 111.7 . . ? N502 C500 C493 106(5) . . ? O501 C500 C493 123(4) . . ? O501 C500 N502 131(7) . . ? N151 C149 C147 105(5) . . ? O150 C149 N151 135(6) . . ? O150 C149 C147 119(5) . . ? N146 C147 C149 118(5) . . ? N146 C147 H147 95.2 . . ? N146 C147 C148 131(6) . . ? C149 C147 H147 95.2 . . ? C149 C147 C148 108(5) . . ? C148 C147 H147 95.2 . . ? N874 C875 C882 110(2) . . ? C876 C875 N874 120.0 . . ? C876 C875 C882 130(2) . . ? C875 C876 H876 120.0 . . ? C875 C876 C877 120.0 . . ? C877 C876 H876 120.0 . . ? C876 C877 S878 116.4(10) . . ? C872 C877 S878 123.1(10) . . ? C872 C877 C876 120.0 . . ? C877 C872 C871 120.0 . . ? C873 C872 C877 120.0 . . ? C873 C872 C871 120.0 . . ? C872 C873 N874 120.0 . . ? C872 C873 C868 120.0 . . ? C868 C873 N874 120.0 . . ? C873 C868 N867 113.8(19) . . ? C869 C868 N867 124.4(19) . . ? C869 C868 C873 120.0 . . ? C868 C869 H869 120.0 . . ? C868 C869 C870 120.0 . . ? C870 C869 H869 120.0 . . ? C869 C870 H870 120.0 . . ? C869 C870 C871 120.0 . . ? C871 C870 H870 120.0 . . ? C872 C871 H871 120.0 . . ? C870 C871 C872 120.0 . . ? C870 C871 H871 120.0 . . ? O343 C342 C340 115(5) . . ? O343 C342 N344 123(8) . . ? N344 C342 C340 122(7) . . ? C351 C345 H345 107.1 . . ? N344 C345 C351 115(5) . . ? N344 C345 H345 107.1 . . ? N344 C345 C346 102(4) . . ? C346 C345 C351 117(4) . . ? C346 C345 H345 107.1 . . ? C738 N740 H740 123.7 . . ? C738 N740 C741 113(4) . . ? C741 N740 H740 123.7 . . ? O28 S25 C24 112(2) . . ? O28 S25 O27 106(3) . . ? O26 S25 C24 115(2) . . ? O26 S25 O28 107(3) . . ? O26 S25 O27 107(3) . . ? O27 S25 C24 109(3) . . ? O442 S441 C440 118(2) . . ? O442 S441 O444 97(2) . . ? C440 S441 O444 102.8(19) . . ? O443 S441 O442 112(2) . . ? O443 S441 C440 121(2) . . ? O443 S441 O444 100(2) . . ? H73A C737 H73B 109.5 . . ? H73A C737 H73C 109.5 . . ? H73B C737 H73C 109.5 . . ? C735 C737 H73A 109.5 . . ? C735 C737 H73B 109.5 . . ? C735 C737 H73C 109.5 . . ? C342 N344 C345 119(5) . . ? C342 N344 H344 120.5 . . ? C345 N344 H344 120.5 . . ? C59B C58B H58B 118.6 . . ? C59B C58B C61B 99(6) . . ? N57B C58B C59B 97(4) . . ? N57B C58B H58B 118.6 . . ? N57B C58B C61B 100(5) . . ? C61B C58B H58B 118.6 . . ? O812 C811 N813 122(5) . . ? O812 C811 C809 118(5) . . ? N813 C811 C809 119(5) . . ? N52B C50B C48B 111(5) . . ? O51B C50B N52B 121(5) . . ? O51B C50B C48B 128(5) . . ? H49A C49B H49B 107.5 . . ? C48B C49B H49A 108.5 . . ? C48B C49B H49B 108.5 . . ? C49C C49B H49A 108.5 . . ? C49C C49B H49B 108.5 . . ? C49C C49B C48B 115(3) . . ? H49C C49A H49D 107.3 . . ? N48A C49A H49C 108.1 . . ? N48A C49A H49D 108.1 . . ? N48A C49A C50A 117(4) . . ? C50A C49A H49C 108.1 . . ? C50A C49A H49D 108.1 . . ? O101 C100 N102 135(6) . . ? O101 C100 C93 114(5) . . ? N102 C100 C93 110(5) . . ? C139 N141 H141 118.5 . . ? C139 N141 C142 123(4) . . ? C142 N141 H141 118.5 . . ? N918 C919 C926 118(3) . . ? C920 C919 C926 122(3) . . ? C920 C919 N918 120.0 . . ? C919 C920 H920 120.0 . . ? C919 C920 C921 120.0 . . ? C921 C920 H920 120.0 . . ? C920 C921 S922 117.4(10) . . ? C916 C921 S922 122.6(10) . . ? C916 C921 C920 120.0 . . ? C921 C916 C915 120.0 . . ? C917 C916 C921 120.0 . . ? C917 C916 C915 120.0 . . ? C916 C917 N918 120.0 . . ? C916 C917 C912 120.0 . . ? C912 C917 N918 120.0 . . ? C917 C912 C913 120.0 . . ? C917 C912 N911 115(2) . . ? C913 C912 N911 125(2) . . ? C912 C913 H913 120.0 . . ? C914 C913 C912 120.0 . . ? C914 C913 H913 120.0 . . ? C913 C914 H914 120.0 . . ? C913 C914 C915 120.0 . . ? C915 C914 H914 120.0 . . ? C916 C915 H915 120.0 . . ? C914 C915 C916 120.0 . . ? C914 C915 H915 120.0 . . ? C645 N647 H647 119.8 . . ? C645 N647 C648 120(3) . . ? C648 N647 H647 119.8 . . ? N647 C645 C638 112(4) . . ? O646 C645 N647 117(4) . . ? O646 C645 C638 131(5) . . ? O412 C411 N413 123(5) . . ? O412 C411 C409 125(5) . . ? N413 C411 C409 112(4) . . ? C104 C103 H10A 108.7 . . ? C104 C103 H10B 108.7 . . ? C104 C103 N102 114(4) . . ? H10A C103 H10B 107.6 . . ? N102 C103 H10A 108.7 . . ? N102 C103 H10B 108.7 . . ? N613 C611 C607 120(4) . . ? O612 C611 N613 121(5) . . ? O612 C611 C607 119(4) . . ? C63A C64A N65A 120.0 . . ? C63A C64A C66A 128(4) . . ? N65A C64A C66A 112(4) . . ? C64A C63A H63A 120.0 . . ? C62A C63A C64A 120.0 . . ? C62A C63A H63A 120.0 . . ? C63A C62A H62A 120.0 . . ? C63A C62A C61A 120.0 . . ? C61A C62A H62A 120.0 . . ? C62A C61A H61A 120.0 . . ? C60A C61A C62A 120.0 . . ? C60A C61A H61A 120.0 . . ? C61A C60A N65A 120.0 . . ? C59A C60A C61A 127(4) . . ? C59A C60A N65A 113(4) . . ? C60A N65A C64A 120.0 . . ? O67A C66A N68A 125(8) . . ? O67A C66A C64A 112(7) . . ? N68A C66A C64A 119(7) . . ? H59E C59 H59F 109.4 . . ? N58 C59 H59E 111.6 . . ? N58 C59 H59F 111.6 . . ? N58 C59 C60 101(4) . . ? C60 C59 H59E 111.6 . . ? C60 C59 H59F 111.6 . . ? C261 C262 H262 120.0 . . ? C261 C262 C263 120.0 . . ? C263 C262 H262 120.0 . . ? C262 C261 H261 120.0 . . ? C260 C261 C262 120.0 . . ? C260 C261 H261 120.0 . . ? C261 C260 H260 120.0 . . ? C259 C260 C261 120.0 . . ? C259 C260 H260 120.0 . . ? C260 C259 N264 120.0 . . ? C260 C259 C258 125(3) . . ? N264 C259 C258 114(3) . . ? C259 N264 C263 120.0 . . ? C262 C263 C265 128(3) . . ? N264 C263 C262 120.0 . . ? N264 C263 C265 112(3) . . ? N830 C828 C821 115(3) . . ? O829 C828 N830 121(4) . . ? O829 C828 C821 124(4) . . ? N4A C2A C1A 115(5) . . ? O3A C2A N4A 130(5) . . ? O3A C2A C1A 115(5) . . ? C49A N48A H48A 122.1 . . ? C46A N48A C49A 116(4) . . ? C46A N48A H48A 122.1 . . ? C628 N630 H630 115.5 . . ? C628 N630 C631 129(4) . . ? C631 N630 H630 115.5 . . ? N701 C699 C692 115(4) . . ? O700 C699 N701 123(4) . . ? O700 C699 C692 122(5) . . ? H73D C734 H73E 108.7 . . ? C733 C734 H73D 110.5 . . ? C733 C734 H73E 110.5 . . ? C735 C734 H73D 110.5 . . ? C735 C734 H73E 110.5 . . ? C735 C734 C733 106(3) . . ? N4 C5 C6 123(5) . . ? N4 C5 H5A 106.7 . . ? N4 C5 H5B 106.7 . . ? C6 C5 H5A 106.7 . . ? C6 C5 H5B 106.7 . . ? H5A C5 H5B 106.6 . . ? C693 C694 S695 115(2) . . ? C689 C694 S695 125(2) . . ? C694 C693 H693 120.0 . . ? C694 C693 C692 120.0 . . ? C692 C693 H693 120.0 . . ? C693 C692 C699 120(3) . . ? N691 C692 C699 120(3) . . ? N691 C692 C693 120.0 . . ? C692 N691 C690 120.0 . . ? N691 C690 C689 120.0 . . ? N691 C690 C685 120.0 . . ? C689 C690 C685 120.0 . . ? C690 C689 C694 120.0 . . ? C688 C689 C694 120.0 . . ? C688 C689 C690 120.0 . . ? C689 C688 H688 120.0 . . ? C689 C688 C687 120.0 . . ? C687 C688 H688 120.0 . . ? C688 C687 H687 120.0 . . ? C688 C687 C686 120.0 . . ? C686 C687 H687 120.0 . . ? C687 C686 H686 120.0 . . ? C687 C686 C685 120.0 . . ? C685 C686 H686 120.0 . . ? C690 C685 N684 116(3) . . ? C686 C685 C690 120.0 . . ? C686 C685 N684 123(3) . . ? N755 C756 C759 102(4) . . ? N755 C756 C757 123(5) . . ? N755 C756 H756 107.2 . . ? C759 C756 C757 110(5) . . ? C759 C756 H756 107.2 . . ? C757 C756 H756 107.2 . . ? O666 C665 C663 130(4) . . ? O666 C665 N667 115(4) . . ? N667 C665 C663 115(3) . . ? S962 C961 H96A 110.5 . . ? S962 C961 H96B 110.5 . . ? C960 C961 S962 106(5) . . ? C960 C961 H96A 110.5 . . ? C960 C961 H96B 110.5 . . ? H96A C961 H96B 108.7 . . ? C544 N546 H546 123.6 . . ? C544 N546 C547 113(4) . . ? C547 N546 H546 123.6 . . ? C535 C536 H536 105.5 . . ? C538 C536 C535 109(3) . . ? C538 C536 H536 105.5 . . ? C538 C536 C537 111(4) . . ? C537 C536 C535 119(3) . . ? C537 C536 H536 105.5 . . ? C948 C949 C950 112(4) . . ? C948 C949 H94H 109.2 . . ? C948 C949 H94I 109.2 . . ? C950 C949 H94H 109.2 . . ? C950 C949 H94I 109.2 . . ? H94H C949 H94I 107.9 . . ? N954 C952 C946 135(6) . . ? O953 C952 N954 119(5) . . ? O953 C952 C946 106(5) . . ? C743 C741 N740 114(4) . . ? C743 C741 H741 111.9 . . ? C743 C741 C742 107(4) . . ? N740 C741 H741 111.9 . . ? N740 C741 C742 100(3) . . ? C742 C741 H741 111.9 . . ? C763 O765 Ca0A 131(3) . . ? O125 S123 C122 89(4) . . ? O125 S123 O124 124(5) . . ? O125 S123 O126 112(4) . . ? O124 S123 C122 99(2) . . ? O126 S123 C122 99(3) . . ? O126 S123 O124 121(4) . . ? C902 N901 H901 115.0 . . ? C899 N901 C902 130(4) . . ? C899 N901 H901 115.0 . . ? C659 C658 H65A 109.5 . . ? C659 C658 H65B 109.5 . . ? C659 C658 N657 111(4) . . ? H65A C658 H65B 108.0 . . ? N657 C658 H65A 109.5 . . ? N657 C658 H65B 109.5 . . ? C639 C640 S641 113.2(16) . . ? C635 C640 S641 125.8(16) . . ? C640 C639 H639 120.0 . . ? C640 C639 C638 120.0 . . ? C638 C639 H639 120.0 . . ? C639 C638 C645 119(3) . . ? N637 C638 C645 120(3) . . ? N637 C638 C639 120.0 . . ? C638 N637 C636 120.0 . . ? N637 C636 C631 120.0 . . ? C635 C636 N637 120.0 . . ? C635 C636 C631 120.0 . . ? C636 C635 C640 120.0 . . ? C636 C635 C634 120.0 . . ? C634 C635 C640 120.0 . . ? C635 C634 H634 120.0 . . ? C635 C634 C633 120.0 . . ? C633 C634 H634 120.0 . . ? C634 C633 H633 120.0 . . ? C632 C633 C634 120.0 . . ? C632 C633 H633 120.0 . . ? C633 C632 H632 120.0 . . ? C633 C632 C631 120.0 . . ? C631 C632 H632 120.0 . . ? N630 C631 C636 114(2) . . ? N630 C631 C632 126(2) . . ? C632 C631 C636 120.0 . . ? O910 C909 C907 117(4) . . ? O910 C909 N911 126(4) . . ? N911 C909 C907 117(3) . . ? N301 C302 C303 106(4) . . ? N301 C302 H30A 110.4 . . ? N301 C302 H30B 110.4 . . ? C303 C302 H30A 110.4 . . ? C303 C302 H30B 110.4 . . ? H30A C302 H30B 108.6 . . ? O964 C963 C960 114(7) . . ? N965 C963 O964 141(9) . . ? N965 C963 C960 101(7) . . ? H54H C54B H54I 109.5 . . ? H54H C54B H54J 109.5 . . ? H54I C54B H54J 109.5 . . ? C53B C54B H54H 109.5 . . ? C53B C54B H54I 109.5 . . ? C53B C54B H54J 109.5 . . ? S758 C600 H60A 107.7 . . ? S758 C600 H60B 107.7 . . ? H60A C600 H60B 107.1 . . ? C602 C600 S758 118(4) . . ? C602 C600 H60A 107.7 . . ? C602 C600 H60B 107.7 . . ? C542 C543 H54A 109.5 . . ? C542 C543 H54B 109.5 . . ? C542 C543 H54C 109.5 . . ? H54A C543 H54B 109.5 . . ? H54A C543 H54C 109.5 . . ? H54B C543 H54C 109.5 . . ? C960 N959 H959 116.6 . . ? C957 N959 C960 127(5) . . ? C957 N959 H959 116.6 . . ? C551 C550 H55F 109.7 . . ? C551 C550 H55G 109.7 . . ? C551 C550 C549 110(3) . . ? H55F C550 H55G 108.2 . . ? C549 C550 H55F 109.7 . . ? C549 C550 H55G 109.7 . . ? H60C C604 H60D 110.2 . . ? C605 C604 H60C 112.7 . . ? C605 C604 H60D 112.7 . . ? C605 C604 N603 95(5) . . ? N603 C604 H60C 112.7 . . ? N603 C604 H60D 112.7 . . ? O338 C337 N339 123(5) . . ? O338 C337 C332 126(5) . . ? N339 C337 C332 111(4) . . ? O958 C957 C955 120(5) . . ? N959 C957 O958 122(5) . . ? N959 C957 C955 118(5) . . ? C204 N203 H203 120.3 . . ? C201 N203 C204 119(4) . . ? C201 N203 H203 120.3 . . ? N555 C556 H556 106.2 . . ? N555 C556 C558 108(4) . . ? N555 C556 C557 113(5) . . ? C558 C556 H556 106.2 . . ? C557 C556 H556 106.2 . . ? C557 C556 C558 116(6) . . ? C45B N47B H47B 116.3 . . ? C45B N47B C48B 127(5) . . ? C48B N47B H47B 116.3 . . ? C720 C721 S722 110.0(18) . . ? C716 C721 S722 129.7(19) . . ? C721 C720 H720 120.0 . . ? C721 C720 C719 120.0 . . ? C719 C720 H720 120.0 . . ? C720 C719 C726 128(3) . . ? N718 C719 C726 112(3) . . ? N718 C719 C720 120.0 . . ? C717 N718 C719 120.0 . . ? N718 C717 C712 120.0 . . ? C716 C717 N718 120.0 . . ? C716 C717 C712 120.0 . . ? C717 C716 C721 120.0 . . ? C715 C716 C721 120.0 . . ? C715 C716 C717 120.0 . . ? C716 C715 H715 120.0 . . ? C716 C715 C714 120.0 . . ? C714 C715 H715 120.0 . . ? C715 C714 H714 120.0 . . ? C715 C714 C713 120.0 . . ? C713 C714 H714 120.0 . . ? C714 C713 H713 120.0 . . ? C712 C713 C714 120.0 . . ? C712 C713 H713 120.0 . . ? C717 C712 N711 114(3) . . ? C713 C712 N711 125(3) . . ? C713 C712 C717 120.0 . . ? N803 C804 H80A 109.0 . . ? N803 C804 H80B 109.0 . . ? C805 C804 N803 113(4) . . ? C805 C804 H80A 109.0 . . ? C805 C804 H80B 109.0 . . ? H80A C804 H80B 107.8 . . ? C138 C136 H136 108.3 . . ? C137 C136 C138 99(5) . . ? C137 C136 H136 108.3 . . ? C137 C136 C135 120(6) . . ? C135 C136 C138 113(5) . . ? C135 C136 H136 108.3 . . ? S361 C360 H36A 108.9 . . ? S361 C360 H36B 108.9 . . ? C359 C360 S361 113(5) . . ? C359 C360 H36A 108.9 . . ? C359 C360 H36B 108.9 . . ? H36A C360 H36B 107.7 . . ? C469 C468 N467 123(2) . . ? C469 C468 C473 120.0 . . ? C473 C468 N467 117(2) . . ? C468 C469 H469 120.0 . . ? C468 C469 C470 120.0 . . ? C470 C469 H469 120.0 . . ? C469 C470 H470 120.0 . . ? C471 C470 C469 120.0 . . ? C471 C470 H470 120.0 . . ? C470 C471 H471 120.0 . . ? C470 C471 C472 120.0 . . ? C472 C471 H471 120.0 . . ? C473 C472 C471 120.0 . . ? C472 C473 C468 120.0 . . ? N475 C473 C468 120.0 . . ? N475 C473 C472 120.0 . . ? C473 N475 C476 120.0 . . ? N475 C476 C483 111(3) . . ? C477 C476 N475 120.0 . . ? C477 C476 C483 129(3) . . ? C476 C477 H477 120.0 . . ? C478 C477 C476 120.0 . . ? C478 C477 H477 120.0 . . ? C472 C478 S479 129.8(19) . . ? C477 C478 S479 110.2(19) . . ? C477 C478 C472 120.0 . . ? C907 N908 C903 120.0 . . ? N908 C907 C909 113(3) . . ? C906 C907 C909 126(3) . . ? C906 C907 N908 120.0 . . ? C907 C906 H906 120.0 . . ? C907 C906 C905 120.0 . . ? C905 C906 H906 120.0 . . ? C906 C905 H905 120.0 . . ? C906 C905 C904 120.0 . . ? C904 C905 H905 120.0 . . ? C905 C904 H904 120.0 . . ? C903 C904 C905 120.0 . . ? C903 C904 H904 120.0 . . ? N908 C903 C902 113(3) . . ? C904 C903 C902 127(3) . . ? C904 C903 N908 120.0 . . ? C607 N606 C605 120.0 . . ? C611 C607 N606 116(4) . . ? C611 C607 C608 123(4) . . ? N606 C607 C608 120.0 . . ? C607 C608 H608 120.0 . . ? C607 C608 C609 120.0 . . ? C609 C608 H608 120.0 . . ? C608 C609 H609 120.0 . . ? C608 C609 C610 120.0 . . ? C610 C609 H609 120.0 . . ? C609 C610 H610 120.0 . . ? C605 C610 C609 120.0 . . ? C605 C610 H610 120.0 . . ? N606 C605 C604 130(4) . . ? C610 C605 C604 110(4) . . ? C610 C605 N606 120.0 . . ? C527 C520 N519 116(3) . . ? C527 C520 C521 124(3) . . ? N519 C520 C521 120.0 . . ? C520 C521 H521 120.0 . . ? C522 C521 C520 120.0 . . ? C522 C521 H521 120.0 . . ? C521 C522 S523 120.2(15) . . ? C521 C522 C517 120.0 . . ? C517 C522 S523 119.6(15) . . ? C522 C517 C518 120.0 . . ? C522 C517 C516 120.0 . . ? C518 C517 C516 120.0 . . ? C517 C518 N519 120.0 . . ? C513 C518 N519 120.0 . . ? C513 C518 C517 120.0 . . ? C518 C513 N512 115(2) . . ? C514 C513 N512 124.7(19) . . ? C514 C513 C518 120.0 . . ? C513 C514 H514 120.0 . . ? C513 C514 C515 120.0 . . ? C515 C514 H514 120.0 . . ? C514 C515 H515 120.0 . . ? C516 C515 C514 120.0 . . ? C516 C515 H515 120.0 . . ? C517 C516 H516 120.0 . . ? C515 C516 C517 120.0 . . ? C515 C516 H516 120.0 . . ? S563 C562 H56A 112.8 . . ? S563 C562 H56B 112.8 . . ? H56A C562 H56B 110.2 . . ? C561 C562 S563 95(4) . . ? C561 C562 H56A 112.8 . . ? C561 C562 H56B 112.8 . . ? N560 C558 C556 112(6) . . ? O559 C558 N560 130(7) . . ? O559 C558 C556 118(5) . . ? O266 C265 N267 133(5) . . ? O266 C265 C263 109(4) . . ? N267 C265 C263 118(4) . . ? N257 C258 C259 114(4) . . ? N257 C258 H25A 108.7 . . ? N257 C258 H25B 108.7 . . ? C259 C258 H25A 108.7 . . ? C259 C258 H25B 108.7 . . ? H25A C258 H25B 107.6 . . ? N454 C449 C450 120.0 . . ? N454 C449 C448 107(3) . . ? C450 C449 C448 133(3) . . ? C453 N454 C449 120.0 . . ? N454 C453 C455 121(4) . . ? C452 C453 C455 119(4) . . ? C452 C453 N454 120.0 . . ? C453 C452 H452 120.0 . . ? C453 C452 C451 120.0 . . ? C451 C452 H452 120.0 . . ? C452 C451 H451 120.0 . . ? C450 C451 C452 120.0 . . ? C450 C451 H451 120.0 . . ? C449 C450 H450 120.0 . . ? C451 C450 C449 120.0 . . ? C451 C450 H450 120.0 . . ? O446 C445 N447 104(5) . . ? O446 C445 C438 114(5) . . ? N447 C445 C438 138(5) . . ? C15 N14 H14 114.9 . . ? C12 N14 C15 130(4) . . ? C12 N14 H14 114.9 . . ? N68 C66 C64 112(5) . . ? O67 C66 N68 130(5) . . ? O67 C66 C64 118(5) . . ? C282 N284 C285 134(4) . . ? C282 N284 H284 112.9 . . ? C285 N284 H284 112.9 . . ? C9B N10B C5B 120.0 . . ? N10B C9B C8B 120.0 . . ? C11B C9B N10B 118(4) . . ? C11B C9B C8B 122(4) . . ? C9B C8B H8B 120.0 . . ? C7B C8B C9B 120.0 . . ? C7B C8B H8B 120.0 . . ? C8B C7B H7B 120.0 . . ? C6B C7B C8B 120.0 . . ? C6B C7B H7B 120.0 . . ? C7B C6B H6B 120.0 . . ? C7B C6B C5B 120.0 . . ? C5B C6B H6B 120.0 . . ? C4B C5B N10B 113(3) . . ? C4B C5B C6B 127(3) . . ? C6B C5B N10B 120.0 . . ? N34B C35B H35G 110.6 . . ? N34B C35B C40B 106(3) . . ? N34B C35B C36B 110(3) . . ? C40B C35B H35G 110.6 . . ? C40B C35B C36B 108(3) . . ? C36B C35B H35G 110.6 . . ? O944 C943 N945 123(4) . . ? O944 C943 C941 128(4) . . ? N945 C943 C941 109(4) . . ? O43A S42A C41A 103(3) . . ? O45A S42A O43A 112(2) . . ? O45A S42A O44A 112(3) . . ? O45A S42A C41A 109(2) . . ? O44A S42A O43A 110(2) . . ? O44A S42A C41A 111(2) . . ? C404 N403 H403 119.9 . . ? C401 N403 H403 119.9 . . ? C401 N403 C404 120(5) . . ? C56 N58 C59 117(4) . . ? C56 N58 H58 121.4 . . ? C59 N58 H58 121.4 . . ? C43B C44B H44C 109.5 . . ? C43B C44B H44D 109.5 . . ? C43B C44B H44E 109.5 . . ? H44C C44B H44D 109.5 . . ? H44C C44B H44E 109.5 . . ? H44D C44B H44E 109.5 . . ? C345 C346 H34A 107.1 . . ? C345 C346 H34B 107.1 . . ? C345 C346 C347 121(4) . . ? H34A C346 H34B 106.8 . . ? C347 C346 H34A 107.1 . . ? C347 C346 H34B 107.1 . . ? C51C N52C H52A 109.5 . . ? C51C N52C H52C 109.5 . . ? C51C N52C H52D 109.5 . . ? H52A N52C H52C 109.5 . . ? H52A N52C H52D 109.5 . . ? H52C N52C H52D 109.5 . . ? C743 N745 H745 120.6 . . ? C743 N745 C746 119(6) . . ? C746 N745 H745 120.6 . . ? C938 N940 H940 123.5 . . ? C938 N940 C941 113(4) . . ? C941 N940 H940 123.5 . . ? H33A C333 H33B 105.7 . . ? C334 C333 H33A 104.6 . . ? C334 C333 H33B 104.6 . . ? C332 C333 H33A 104.6 . . ? C332 C333 H33B 104.6 . . ? C332 C333 C334 131(4) . . ? C43B N42B H42B 122.3 . . ? C40B N42B C43B 115(4) . . ? C40B N42B H42B 122.3 . . ? N403 C404 H40A 109.6 . . ? N403 C404 H40B 109.6 . . ? N403 C404 C405 110(5) . . ? H40A C404 H40B 108.1 . . ? C405 C404 H40A 109.6 . . ? C405 C404 H40B 109.6 . . ? N410 C405 C404 115(4) . . ? N410 C405 C406 120.0 . . ? C406 C405 C404 125(4) . . ? C409 N410 C405 120.0 . . ? N410 C409 C411 118(3) . . ? N410 C409 C408 120.0 . . ? C408 C409 C411 122(3) . . ? C409 C408 H408 120.0 . . ? C407 C408 C409 120.0 . . ? C407 C408 H408 120.0 . . ? C408 C407 H407 120.0 . . ? C408 C407 C406 120.0 . . ? C406 C407 H407 120.0 . . ? C405 C406 H406 120.0 . . ? C407 C406 C405 120.0 . . ? C407 C406 H406 120.0 . . ? O322 S321 C2B 104(3) . . ? O322 S321 O323 116(3) . . ? O322 S321 O324 117(2) . . ? O323 S321 C2B 107(2) . . ? O324 S321 C2B 101(2) . . ? O324 S321 O323 110(2) . . ? N728 C729 C730 109(4) . . ? N728 C729 H72B 109.8 . . ? N728 C729 H72C 109.8 . . ? C730 C729 H72B 109.8 . . ? C730 C729 H72C 109.8 . . ? H72B C729 H72C 108.2 . . ? O554 C553 N555 118(6) . . ? O554 C553 C547 125(5) . . ? N555 C553 C547 116(5) . . ? N85 C83 C76 114(3) . . ? O84 C83 N85 142(4) . . ? O84 C83 C76 104(4) . . ? O13 C12 C10 133(5) . . ? O13 C12 N14 117(5) . . ? N14 C12 C10 110(4) . . ? N529 C530 C531 131(6) . . ? N529 C530 H53F 104.5 . . ? N529 C530 H53G 104.5 . . ? C531 C530 H53F 104.5 . . ? C531 C530 H53G 104.5 . . ? H53F C530 H53G 105.6 . . ? N512 C510 C508 111(4) . . ? O511 C510 N512 134(4) . . ? O511 C510 C508 115(5) . . ? N48 C46 C39 119(5) . . ? N48 C46 O47 134(4) . . ? O47 C46 C39 107(4) . . ? N119 C120 C121 120.0 . . ? N119 C120 C127 119(3) . . ? C121 C120 C127 121(3) . . ? C120 C121 H121 120.0 . . ? C120 C121 C122 120.0 . . ? C122 C121 H121 120.0 . . ? C121 C122 S123 117.0(10) . . ? C117 C122 S123 123.0(10) . . ? C117 C122 C121 120.0 . . ? C122 C117 C118 120.0 . . ? C122 C117 C116 120.0 . . ? C118 C117 C116 120.0 . . ? C117 C118 N119 120.0 . . ? C113 C118 N119 120.0 . . ? C113 C118 C117 120.0 . . ? C118 C113 N112 116(3) . . ? C118 C113 C114 120.0 . . ? C114 C113 N112 124(3) . . ? C113 C114 H114 120.0 . . ? C115 C114 C113 120.0 . . ? C115 C114 H114 120.0 . . ? C114 C115 H115 120.0 . . ? C114 C115 C116 120.0 . . ? C116 C115 H115 120.0 . . ? C117 C116 H116 120.0 . . ? C115 C116 C117 120.0 . . ? C115 C116 H116 120.0 . . ? C100 N102 C103 120(5) . . ? C100 N102 H102 120.2 . . ? C103 N102 H102 120.2 . . ? C130 N129 H129 113.7 . . ? C127 N129 C130 133(4) . . ? C127 N129 H129 113.7 . . ? C445 N447 H447 103.0 . . ? C445 N447 C448 154(6) . . ? C448 N447 H447 103.0 . . ? O97 S96 C95 111(4) . . ? O98 S96 O97 104(3) . . ? O98 S96 C95 117(4) . . ? O98 S96 O99 108(3) . . ? O99 S96 O97 102(3) . . ? O99 S96 C95 115(4) . . ? S824 O827 Ca1 132.8(19) . . ? C329 N331 H331 113.6 . . ? C329 N331 C332 133(4) . . ? C332 N331 H331 113.6 . . ? N620 C621 C628 111(2) . . ? N620 C621 C622 120.0 . . ? C622 C621 C628 129(2) . . ? C621 C622 H622 120.0 . . ? C621 C622 C623 120.0 . . ? C623 C622 H622 120.0 . . ? C622 C623 S624 113.9(16) . . ? C618 C623 S624 126.1(16) . . ? C618 C623 C622 120.0 . . ? C623 C618 C619 120.0 . . ? C623 C618 C617 120.0 . . ? C619 C618 C617 120.0 . . ? C618 C619 N620 120.0 . . ? C618 C619 C614 120.0 . . ? C614 C619 N620 120.0 . . ? C619 C614 N613 113(2) . . ? C615 C614 N613 126(2) . . ? C615 C614 C619 120.0 . . ? C614 C615 H615 120.0 . . ? C614 C615 C616 120.0 . . ? C616 C615 H615 120.0 . . ? C615 C616 H616 120.0 . . ? C617 C616 C615 120.0 . . ? C617 C616 H616 120.0 . . ? C618 C617 H617 120.0 . . ? C616 C617 C618 120.0 . . ? C616 C617 H617 120.0 . . ? C912 N911 H911 113.5 . . ? C909 N911 C912 133(3) . . ? C909 N911 H911 113.5 . . ? O545 C544 C542 118(4) . . ? O545 C544 N546 130(4) . . ? N546 C544 C542 111(4) . . ? N58A C59A H59C 106.4 . . ? N58A C59A H59D 106.4 . . ? C60A C59A N58A 124(5) . . ? C60A C59A H59C 106.4 . . ? C60A C59A H59D 106.4 . . ? H59C C59A H59D 106.5 . . ? C738 C733 C734 99(3) . . ? C738 C733 H733 106.4 . . ? N732 C733 C738 116(4) . . ? N732 C733 C734 121(5) . . ? N732 C733 H733 106.4 . . ? C734 C733 H733 106.4 . . ? C536 C537 H53H 109.5 . . ? C536 C537 H53I 109.5 . . ? C536 C537 H53J 109.5 . . ? H53H C537 H53I 109.5 . . ? H53H C537 H53J 109.5 . . ? H53I C537 H53J 109.5 . . ? N755 C754 C751 122(5) . . ? N755 C754 O753 124(6) . . ? O753 C754 C751 114(6) . . ? C665 N667 H667 110.7 . . ? C665 N667 C668 139(3) . . ? C668 N667 H667 110.7 . . ? C602 N603 C604 125(5) . . ? N4A C5A C6A 118(5) . . ? N4A C5A H5AA 107.9 . . ? N4A C5A H5AB 107.9 . . ? C6A C5A H5AA 107.9 . . ? C6A C5A H5AB 107.9 . . ? H5AA C5A H5AB 107.2 . . ? O900 C899 C892 113(4) . . ? N901 C899 C892 123(4) . . ? N901 C899 O900 123(4) . . ? O41B C40B C35B 116(3) . . ? O41B C40B N42B 131(4) . . ? N42B C40B C35B 111(4) . . ? C486 N485 H485 110.4 . . ? C483 N485 C486 139(4) . . ? C483 N485 H485 110.4 . . ? O484 C483 C476 123(5) . . ? O484 C483 N485 116(5) . . ? N485 C483 C476 121(4) . . ? C946 N945 H945 116.4 . . ? C943 N945 C946 127(4) . . ? C943 N945 H945 116.4 . . ? S962 C800 H80C 109.3 . . ? S962 C800 H80D 109.3 . . ? C801 C800 S962 112(3) . . ? C801 C800 H80C 109.3 . . ? C801 C800 H80D 109.3 . . ? H80C C800 H80D 108.0 . . ? C685 N684 H684 112.6 . . ? C682 N684 C685 135(4) . . ? C682 N684 H684 112.6 . . ? C942 C941 H941 110.4 . . ? C943 C941 C942 119(4) . . ? C943 C941 H941 110.4 . . ? N940 C941 C942 99(3) . . ? N940 C941 C943 107(3) . . ? N940 C941 H941 110.4 . . ? C556 C557 H55H 109.5 . . ? C556 C557 H55I 109.5 . . ? C556 C557 H55J 109.5 . . ? H55H C557 H55I 109.5 . . ? H55H C557 H55J 109.5 . . ? H55I C557 H55J 109.5 . . ? C329 C328 N327 114(6) . . ? N954 C955 C957 109(4) . . ? N954 C955 H955 111.5 . . ? N954 C955 C956 107(4) . . ? C957 C955 H955 111.5 . . ? C957 C955 C956 106(3) . . ? C956 C955 H955 111.5 . . ? N203 C201 C200 109(4) . . ? O202 C201 C200 133(5) . . ? O202 C201 N203 118(5) . . ? C50 C51 H51 120.0 . . ? C50 C51 C52 120.0 . . ? C52 C51 H51 120.0 . . ? C51 C50 C49 127(3) . . ? C51 C50 N55 120.0 . . ? N55 C50 C49 112(3) . . ? C50 N55 C54 120.0 . . ? N55 C54 C56 120(3) . . ? N55 C54 C53 120.0 . . ? C53 C54 C56 120(3) . . ? C54 C53 H53 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C51 C52 H52 120.0 . . ? C53 C52 C51 120.0 . . ? C53 C52 H52 120.0 . . ? H34C C348 H34D 107.4 . . ? C347 C348 H34C 108.3 . . ? C347 C348 H34D 108.3 . . ? C349 C348 H34C 108.3 . . ? C349 C348 H34D 108.3 . . ? C349 C348 C347 116(3) . . ? C346 C347 H34E 107.9 . . ? C346 C347 H34F 107.9 . . ? C348 C347 C346 117(4) . . ? C348 C347 H34E 107.9 . . ? C348 C347 H34F 107.9 . . ? H34E C347 H34F 107.2 . . ? O696 S695 C694 101(3) . . ? O697 S695 O696 107(3) . . ? O697 S695 C694 100(3) . . ? O698 S695 O696 124(5) . . ? O698 S695 C694 109(3) . . ? O698 S695 O697 113(5) . . ? C850 C851 H851 120.0 . . ? C850 C851 C852 120.0 . . ? C852 C851 H851 120.0 . . ? C851 C850 H850 120.0 . . ? C849 C850 C851 120.0 . . ? C849 C850 H850 120.0 . . ? C848 C849 C850 125(4) . . ? C848 C849 N854 115(4) . . ? N854 C849 C850 120.0 . . ? C849 N854 C853 120.0 . . ? N854 C853 C855 121(4) . . ? C852 C853 C855 119(4) . . ? C852 C853 N854 120.0 . . ? C851 C852 H852 120.0 . . ? C853 C852 C851 120.0 . . ? C853 C852 H852 120.0 . . ? H33C C336 H33D 109.5 . . ? H33C C336 H33E 109.5 . . ? H33D C336 H33E 109.5 . . ? C334 C336 H33C 109.5 . . ? C334 C336 H33D 109.5 . . ? C334 C336 H33E 109.5 . . ? N674 C675 C676 120.0 . . ? N674 C675 C682 121(3) . . ? C676 C675 C682 117(3) . . ? C675 C676 H676 120.0 . . ? C675 C676 C677 120.0 . . ? C677 C676 H676 120.0 . . ? C676 C677 S678 113.8(19) . . ? C676 C677 C672 120.0 . . ? C672 C677 S678 126.2(19) . . ? C677 C672 C671 120.0 . . ? C673 C672 C677 120.0 . . ? C673 C672 C671 120.0 . . ? C672 C673 N674 120.0 . . ? C672 C673 C668 120.0 . . ? C668 C673 N674 120.0 . . ? N667 C668 C673 117(2) . . ? N667 C668 C669 123(2) . . ? C669 C668 C673 120.0 . . ? C668 C669 H669 120.0 . . ? C670 C669 C668 120.0 . . ? C670 C669 H669 120.0 . . ? C669 C670 H670 120.0 . . ? C669 C670 C671 120.0 . . ? C671 C670 H670 120.0 . . ? C672 C671 H671 120.0 . . ? C670 C671 C672 120.0 . . ? C670 C671 H671 120.0 . . ? C333 C334 C336 97(4) . . ? C333 C334 H334 115.1 . . ? C336 C334 H334 115.1 . . ? C335 C334 C333 97(4) . . ? C335 C334 C336 114(3) . . ? C335 C334 H334 115.1 . . ? C143 C142 C144 115(5) . . ? C143 C142 H142 107.1 . . ? C144 C142 H142 107.1 . . ? N141 C142 C143 116(4) . . ? N141 C142 C144 105(5) . . ? N141 C142 H142 107.1 . . ? C88 C89 H89 120.0 . . ? C88 C89 C90 120.0 . . ? C90 C89 H89 120.0 . . ? C89 C88 H88 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C88 C87 H87 120.0 . . ? C88 C87 C86 120.0 . . ? C86 C87 H87 120.0 . . ? N85 C86 C87 127(2) . . ? N85 C86 C91 113(2) . . ? C91 C86 C87 120.0 . . ? C86 C91 C90 120.0 . . ? C91 C90 C89 120.0 . . ? C95 C90 C89 120.0 . . ? C95 C90 C91 120.0 . . ? C90 C95 S96 122(2) . . ? C94 C95 S96 118(2) . . ? C94 C95 C90 120.0 . . ? C95 C94 H94 120.0 . . ? C95 C94 C93 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C93 C100 125(3) . . ? C94 C93 N92 120.0 . . ? N92 C93 C100 114(3) . . ? C93 N92 C91 120.0 . . ? C955 C956 H95F 109.5 . . ? C955 C956 H95G 109.5 . . ? C955 C956 H95H 109.5 . . ? H95F C956 H95G 109.5 . . ? H95F C956 H95H 109.5 . . ? H95G C956 H95H 109.5 . . ? O62 C602 C600 126(5) . . ? O62 C602 N603 103(5) . . ? N603 C602 C600 131(5) . . ? C71A C72A H72A 120.0 . . ? C71A C72A C73A 120.0 . . ? C73A C72A H72A 120.0 . . ? C72A C71A H71A 120.0 . . ? C70A C71A C72A 120.0 . . ? C70A C71A H71A 120.0 . . ? C71A C70A H70A 120.0 . . ? C71A C70A C69A 120.0 . . ? C69A C70A H70A 120.0 . . ? C70A C69A N68A 128(2) . . ? C74A C69A N68A 111(2) . . ? C74A C69A C70A 120.0 . . ? C69A C74A C73A 120.0 . . ? C74A C73A C72A 120.0 . . ? C78A C73A C72A 120.0 . . ? C78A C73A C74A 120.0 . . ? C73A C78A S79A 128.1(18) . . ? C77A C78A S79A 111.9(18) . . ? C77A C78A C73A 120.0 . . ? C78A C77A H77A 120.0 . . ? C78A C77A C76A 120.0 . . ? C76A C77A H77A 120.0 . . ? C77A C76A C83A 124(3) . . ? N75A C76A C83A 116(3) . . ? N75A C76A C77A 120.0 . . ? C76A N75A C74A 120.0 . . ? O12B C11B N13B 117(5) . . ? C9B C11B N13B 120(5) . . ? C9B C11B O12B 120(5) . . ? C340 C341 H34G 109.5 . . ? C340 C341 H34H 109.5 . . ? C340 C341 H34I 109.5 . . ? H34G C341 H34H 109.5 . . ? H34G C341 H34I 109.5 . . ? H34H C341 H34I 109.5 . . ? C848 N847 H847 116.8 . . ? C845 N847 C848 126(5) . . ? C845 N847 H847 116.8 . . ? O883 C882 N884 123(5) . . ? O883 C882 C875 111(4) . . ? N884 C882 C875 125(5) . . ? C77 C78 S79 116.9(10) . . ? C73 C78 S79 122.3(10) . . ? C78 C77 H77 120.0 . . ? C78 C77 C76 120.0 . . ? C76 C77 H77 120.0 . . ? C77 C76 C83 125(2) . . ? N75 C76 C83 115(2) . . ? N75 C76 C77 120.0 . . ? C76 N75 C74 120.0 . . ? N75 C74 C69 120.0 . . ? C73 C74 N75 120.0 . . ? C73 C74 C69 120.0 . . ? C74 C73 C78 120.0 . . ? C74 C73 C72 120.0 . . ? C72 C73 C78 120.0 . . ? C73 C72 H72 120.0 . . ? C73 C72 C71 120.0 . . ? C71 C72 H72 120.0 . . ? C72 C71 H71 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C71 C70 H70 120.0 . . ? C71 C70 C69 120.0 . . ? C69 C70 H70 120.0 . . ? C74 C69 N68 116(2) . . ? C70 C69 N68 123(3) . . ? C70 C69 C74 120.0 . . ? C658 N657 H657 126.9 . . ? C655 N657 C658 106(4) . . ? C655 N657 H657 126.9 . . ? C32 N31 H31 115.9 . . ? C29 N31 C32 128(3) . . ? C29 N31 H31 115.9 . . ? C12A N14A H14A 115.9 . . ? C12A N14A C15A 128(4) . . ? C15A N14A H14A 115.9 . . ? C963 N965 H965 120.2 . . ? C963 N965 C966 120(7) . . ? C966 N965 H965 120.2 . . ? H54D C548 H54E 108.2 . . ? C547 C548 H54D 109.7 . . ? C547 C548 H54E 109.7 . . ? C549 C548 H54D 109.7 . . ? C549 C548 H54E 109.7 . . ? C549 C548 C547 110(3) . . ? O57A C56A C54A 120(5) . . ? N58A C56A O57A 118(5) . . ? N58A C56A C54A 123(4) . . ? C16A C15A N14A 126(3) . . ? C16A C15A C20A 120.0 . . ? C20A C15A N14A 114(3) . . ? C15A C16A H16A 120.0 . . ? C17A C16A C15A 120.0 . . ? C17A C16A H16A 120.0 . . ? C16A C17A H17A 120.0 . . ? C16A C17A C18A 120.0 . . ? C18A C17A H17A 120.0 . . ? C17A C18A H18A 120.0 . . ? C19A C18A C17A 120.0 . . ? C19A C18A H18A 120.0 . . ? C18A C19A C20A 120.0 . . ? C19A C20A C15A 120.0 . . ? N21A C20A C15A 120.0 . . ? N21A C20A C19A 120.0 . . ? C20A N21A C22A 120.0 . . ? N21A C22A C29A 117(3) . . ? C23A C22A N21A 120.0 . . ? C23A C22A C29A 121(3) . . ? C22A C23A H23A 120.0 . . ? C24A C23A C22A 120.0 . . ? C24A C23A H23A 120.0 . . ? C19A C24A S25A 127.6(15) . . ? C23A C24A S25A 112.4(15) . . ? C23A C24A C19A 120.0 . . ? C136 C137 H13G 109.5 . . ? C136 C137 H13H 109.5 . . ? C136 C137 H13I 109.5 . . ? H13G C137 H13H 109.5 . . ? H13G C137 H13I 109.5 . . ? H13H C137 H13I 109.5 . . ? O30A C29A N31A 118(5) . . ? O30A C29A C22A 127(5) . . ? N31A C29A C22A 115(4) . . ? N129 C127 C120 120(5) . . ? O128 C127 C120 136(5) . . ? O128 C127 N129 104(4) . . ? C337 C332 H332 108.9 . . ? C333 C332 C337 117(4) . . ? C333 C332 H332 108.9 . . ? N331 C332 C337 112(4) . . ? N331 C332 C333 101(3) . . ? N331 C332 H332 108.9 . . ? C449 C448 H44A 104.0 . . ? C449 C448 H44B 104.0 . . ? N447 C448 C449 133(5) . . ? N447 C448 H44A 104.0 . . ? N447 C448 H44B 104.0 . . ? H44A C448 H44B 105.4 . . ? C415 C414 N413 122(3) . . ? C415 C414 C419 120.0 . . ? C419 C414 N413 118(3) . . ? C414 C415 H415 120.0 . . ? C414 C415 C416 120.0 . . ? C416 C415 H415 120.0 . . ? C415 C416 H416 120.0 . . ? C417 C416 C415 120.0 . . ? C417 C416 H416 120.0 . . ? C416 C417 H417 120.0 . . ? C418 C417 C416 120.0 . . ? C418 C417 H417 120.0 . . ? C417 C418 C419 120.0 . . ? C418 C419 C414 120.0 . . ? N420 C419 C414 120.0 . . ? N420 C419 C418 120.0 . . ? C421 N420 C419 120.0 . . ? N420 C421 C428 113(2) . . ? C422 C421 C428 127(2) . . ? C422 C421 N420 120.0 . . ? C421 C422 H422 120.0 . . ? C421 C422 C423 120.0 . . ? C423 C422 H422 120.0 . . ? C418 C423 S424 123.7(13) . . ? C422 C423 S424 115.3(13) . . ? C422 C423 C418 120.0 . . ? C651 C652 H652 120.0 . . ? C651 C652 C653 120.0 . . ? C653 C652 H652 120.0 . . ? C652 C651 H651 120.0 . . ? C652 C651 C650 120.0 . . ? C650 C651 H651 120.0 . . ? C651 C650 H650 120.0 . . ? C649 C650 C651 120.0 . . ? C649 C650 H650 120.0 . . ? C650 C649 N654 120.0 . . ? C650 C649 C648 107(4) . . ? N654 C649 C648 132(4) . . ? C653 N654 C649 120.0 . . ? C652 C653 C655 131(4) . . ? N654 C653 C652 120.0 . . ? N654 C653 C655 109(4) . . ? N52B C53B C55B 117(4) . . ? N52B C53B C54B 105(5) . . ? N52B C53B H53K 112.7 . . ? C55B C53B C54B 94(4) . . ? C55B C53B H53K 112.7 . . ? C54B C53B H53K 112.7 . . ? O683 C682 N684 116(5) . . ? O683 C682 C675 129(5) . . ? N684 C682 C675 114(4) . . ? C50B C48B H48B 105.3 . . ? C49B C48B C50B 125(4) . . ? C49B C48B H48B 105.3 . . ? N47B C48B C50B 106(4) . . ? N47B C48B C49B 108(5) . . ? N47B C48B H48B 105.3 . . ? C747 C746 H746 106.9 . . ? N745 C746 C747 122(5) . . ? N745 C746 H746 106.9 . . ? N745 C746 C748 111(4) . . ? C748 C746 C747 102(4) . . ? C748 C746 H746 106.9 . . ? O161 C160 C157 117(7) . . ? O161 C160 N162 135(8) . . ? N162 C160 C157 108(6) . . ? O846 C845 C838 113(6) . . ? O846 C845 N847 130(5) . . ? N847 C845 C838 117(6) . . ? C63 C64 C66 122(3) . . ? C63 C64 N65 120.0 . . ? N65 C64 C66 118(3) . . ? C64 C63 H63 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C63 C62 H62 120.0 . . ? C63 C62 C61 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C61 H61 120.0 . . ? C60 C61 C62 120.0 . . ? C60 C61 H61 120.0 . . ? C61 C60 C59 115(4) . . ? C61 C60 N65 120.0 . . ? N65 C60 C59 125(4) . . ? C60 N65 C64 120.0 . . ? O62B C61B C58B 131(6) . . ? O62B C61B N63B 109(6) . . ? N63B C61B C58B 120(3) . . ? N750 C748 C746 131(5) . . ? O749 C748 N750 103(5) . . ? O749 C748 C746 126(5) . . ? H38A C38B H38B 109.5 . . ? H38A C38B H38C 109.5 . . ? H38B C38B H38C 109.5 . . ? C37B C38B H38A 109.5 . . ? C37B C38B H38B 109.5 . . ? C37B C38B H38C 109.5 . . ? C51C C50C H50C 111.3 . . ? C51C C50C H50D 111.3 . . ? C51C C50C C49C 102(5) . . ? H50C C50C H50D 109.2 . . ? C49C C50C H50C 111.3 . . ? C49C C50C H50D 111.3 . . ? S563 C400 H40C 109.0 . . ? S563 C400 H40D 109.0 . . ? H40C C400 H40D 107.8 . . ? C401 C400 S563 113(4) . . ? C401 C400 H40C 109.0 . . ? C401 C400 H40D 109.0 . . ? C157 C163 S159 119(3) . . ? C157 C163 H16C 107.6 . . ? C157 C163 H16D 107.6 . . ? S159 C163 H16C 107.6 . . ? S159 C163 H16D 107.6 . . ? H16C C163 H16D 107.1 . . ? C50A C51A H51C 120.0 . . ? C50A C51A C52A 120.0 . . ? C52A C51A H51C 120.0 . . ? C51A C50A C49A 127(4) . . ? N55A C50A C49A 113(4) . . ? N55A C50A C51A 120.0 . . ? C50A N55A C54A 120.0 . . ? N55A C54A C56A 117(4) . . ? C53A C54A C56A 123(4) . . ? C53A C54A N55A 120.0 . . ? C54A C53A H53L 120.0 . . ? C54A C53A C52A 120.0 . . ? C52A C53A H53L 120.0 . . ? C51A C52A H52E 120.0 . . ? C53A C52A C51A 120.0 . . ? C53A C52A H52E 120.0 . . ? O402 C401 N403 109(5) . . ? O402 C401 C400 132(6) . . ? N403 C401 C400 119(5) . . ? N38A C39A C40A 120.0 . . ? N38A C39A C46A 118(2) . . ? C40A C39A C46A 122(2) . . ? C39A C40A H40E 120.0 . . ? C39A C40A C41A 120.0 . . ? C41A C40A H40E 120.0 . . ? C40A C41A S42A 117.4(11) . . ? C36A C41A S42A 122.5(11) . . ? C36A C41A C40A 120.0 . . ? C41A C36A C35A 120.0 . . ? C37A C36A C41A 120.0 . . ? C37A C36A C35A 120.0 . . ? C36A C37A N38A 120.0 . . ? C36A C37A C32A 120.0 . . ? C32A C37A N38A 120.0 . . ? C37A C32A N31A 118(3) . . ? C33A C32A N31A 122(3) . . ? C33A C32A C37A 120.0 . . ? C32A C33A H33I 120.0 . . ? C32A C33A C34A 120.0 . . ? C34A C33A H33I 120.0 . . ? C33A C34A H34M 120.0 . . ? C35A C34A C33A 120.0 . . ? C35A C34A H34M 120.0 . . ? C36A C35A H35H 120.0 . . ? C34A C35A C36A 120.0 . . ? C34A C35A H35H 120.0 . . ? N546 C547 C553 104(4) . . ? N546 C547 C548 119(4) . . ? N546 C547 H547 112.6 . . ? C553 C547 C548 94(3) . . ? C553 C547 H547 112.6 . . ? C548 C547 H547 112.6 . . ? C567 N566 H566 121.3 . . ? C564 N566 C567 117(5) . . ? C564 N566 H566 121.3 . . ? C152 C153 H15A 109.5 . . ? C152 C153 H15C 109.5 . . ? C152 C153 H15D 109.5 . . ? H15A C153 H15C 109.5 . . ? H15A C153 H15D 109.5 . . ? H15C C153 H15D 109.5 . . ? N364 C362 C359 132(4) . . ? O363 C362 C359 123(5) . . ? O363 C362 N364 106(5) . . ? N647 C648 C649 104(4) . . ? N647 C648 H64A 111.0 . . ? N647 C648 H64B 111.0 . . ? C649 C648 H64A 111.0 . . ? C649 C648 H64B 111.0 . . ? H64A C648 H64B 109.0 . . ? C49B C49C C50C 129(5) . . ? C49B C49C H49E 105.2 . . ? C49B C49C H49F 105.2 . . ? C50C C49C H49E 105.2 . . ? C50C C49C H49F 105.2 . . ? H49E C49C H49F 105.9 . . ? O656 C655 N657 135(5) . . ? O656 C655 C653 107(5) . . ? N657 C655 C653 118(5) . . ? H35D N350 H35E 109.5 . . ? H35D N350 H35F 109.5 . . ? H35E N350 H35F 109.5 . . ? C349 N350 H35D 109.5 . . ? C349 N350 H35E 109.5 . . ? C349 N350 H35F 109.5 . . ? N4 C2 C1 96(9) . . ? O3 C2 C1 132(10) . . ? O3 C2 N4 132(10) . . ? O30 C29 C22 112(4) . . ? O30 C29 N31 131(4) . . ? N31 C29 C22 117(4) . . ? O47A C46A N48A 129(5) . . ? O47A C46A C39A 121(5) . . ? N48A C46A C39A 110(3) . . ? C134 C135 C136 114(4) . . ? C134 C135 H13J 108.7 . . ? C134 C135 H13K 108.7 . . ? C136 C135 H13J 108.7 . . ? C136 C135 H13K 108.7 . . ? H13J C135 H13K 107.6 . . ? C741 C742 H74A 109.5 . . ? C741 C742 H74B 109.5 . . ? C741 C742 H74C 109.5 . . ? H74A C742 H74B 109.5 . . ? H74A C742 H74C 109.5 . . ? H74B C742 H74C 109.5 . . ? H39A C39B H39B 109.5 . . ? H39A C39B H39C 109.5 . . ? H39B C39B H39C 109.5 . . ? C37B C39B H39A 109.5 . . ? C37B C39B H39B 109.5 . . ? C37B C39B H39C 109.5 . . ? C38B C37B C39B 113(4) . . ? C38B C37B H37B 109.8 . . ? C38B C37B C36B 116(4) . . ? C39B C37B H37B 109.8 . . ? C39B C37B C36B 98(3) . . ? C36B C37B H37B 109.8 . . ? C35B C36B H36C 110.3 . . ? C35B C36B H36D 110.3 . . ? C37B C36B C35B 107(3) . . ? C37B C36B H36C 110.3 . . ? C37B C36B H36D 110.3 . . ? H36C C36B H36D 108.5 . . ? N560 C561 C562 124(5) . . ? N560 C561 H561 97.4 . . ? N560 C561 C564 119(4) . . ? C562 C561 H561 97.4 . . ? C564 C561 C562 112(5) . . ? C564 C561 H561 97.4 . . ? C439 C440 S441 122.8(11) . . ? C435 C440 S441 117.1(11) . . ? C440 C439 H439 120.0 . . ? C440 C439 C438 120.0 . . ? C438 C439 H439 120.0 . . ? C439 C438 C445 128(3) . . ? N437 C438 C445 112(3) . . ? N437 C438 C439 120.0 . . ? C438 N437 C436 120.0 . . ? N437 C436 C431 120.0 . . ? C435 C436 N437 120.0 . . ? C435 C436 C431 120.0 . . ? C436 C435 C440 120.0 . . ? C436 C435 C434 120.0 . . ? C434 C435 C440 120.0 . . ? C435 C434 H434 120.0 . . ? C433 C434 C435 120.0 . . ? C433 C434 H434 120.0 . . ? C434 C433 H433 120.0 . . ? C432 C433 C434 120.0 . . ? C432 C433 H433 120.0 . . ? C433 C432 H432 120.0 . . ? C433 C432 C431 120.0 . . ? C431 C432 H432 120.0 . . ? C436 C431 N430 109(2) . . ? C432 C431 N430 131(2) . . ? C432 C431 C436 120.0 . . ? C348 C349 H34J 111.1 . . ? C348 C349 H34K 111.1 . . ? N350 C349 C348 103(4) . . ? N350 C349 H34J 111.1 . . ? N350 C349 H34K 111.1 . . ? H34J C349 H34K 109.1 . . ? C737 C735 H735 109.8 . . ? C734 C735 C737 114(4) . . ? C734 C735 H735 109.8 . . ? C736 C735 C737 118(3) . . ? C736 C735 C734 95(4) . . ? C736 C735 H735 109.8 . . ? C735 C736 H73F 109.5 . . ? C735 C736 H73G 109.5 . . ? C735 C736 H73H 109.5 . . ? H73F C736 H73G 109.5 . . ? H73F C736 H73H 109.5 . . ? H73G C736 H73H 109.5 . . ? N566 C564 C561 128(5) . . ? O565 C564 N566 128(6) . . ? O565 C564 C561 105(5) . . ? C334 C335 H33F 109.5 . . ? C334 C335 H33G 109.5 . . ? C334 C335 H33H 109.5 . . ? H33F C335 H33G 109.5 . . ? H33F C335 H33H 109.5 . . ? H33G C335 H33H 109.5 . . ? C550 C549 H54F 109.4 . . ? C550 C549 H54G 109.4 . . ? C548 C549 C550 111(4) . . ? C548 C549 H54F 109.4 . . ? C548 C549 H54G 109.4 . . ? H54F C549 H54G 108.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S295 O298 1.55(3) . ? S295 O296 1.41(3) . ? S295 C294 1.79(3) . ? S295 O297 1.50(4) . ? Ca00 O226 2.60(2) . ? Ca00 O18X 2.57(2) . ? Ca00 O22X 2.54(2) . ? Ca00 O898 2.54(2) . ? Ca00 O23X 2.50(3) . ? Ca00 O20X 2.52(2) . ? Ca00 O19X 2.48(2) . ? Ca00 O21X 2.53(2) . ? S895 C894 1.81(3) . ? S895 O896 1.34(4) . ? S895 O898 1.46(3) . ? S895 O897 1.33(4) . ? S96A O97A 1.47(4) . ? S96A O99A 1.58(5) . ? S96A O98A 1.57(4) . ? S96A C95A 1.77(3) . ? S224 O227 1.58(4) . ? S224 C223 1.80(3) . ? S224 O226 1.38(3) . ? S224 O225 1.40(4) . ? S496 C495 1.82(3) . ? S496 O499 1.32(3) . ? S496 O497 1.25(3) . ? S496 O498 1.34(3) . ? S824 O826 1.45(4) . ? S824 O825 1.49(3) . ? S824 C823 1.81(2) . ? S824 O827 1.64(3) . ? S424 O425 1.44(3) . ? S424 O427 1.52(3) . ? S424 O426 1.49(3) . ? S424 C423 1.73(2) . ? S278 C277 1.86(3) . ? S278 O279 1.39(4) . ? S278 O280 1.38(5) . ? S278 O281 1.48(3) . ? S25A O27A 1.47(3) . ? S25A O26A 1.38(4) . ? S25A O28A 1.42(3) . ? S25A C24A 1.80(3) . ? S523 O526 1.48(4) . ? S523 O524 1.48(5) . ? S523 C522 1.76(3) . ? S523 O525 1.55(5) . ? S758 C757 1.56(6) . ? S758 C600 1.83(3) . ? S60B C59B 1.78(3) . ? S60B C1A 1.78(3) . ? S24B O27B 1.48(3) . ? S24B O26B 1.47(2) . ? S24B O25B 1.40(3) . ? S24B C23B 1.85(3) . ? S624 O627 1.46(4) . ? S624 O626 1.60(4) . ? S624 C623 1.78(3) . ? S624 O625 1.43(2) . ? S361 C200 1.60(5) . ? S361 C360 1.90(5) . ? S563 C562 1.86(6) . ? S563 C400 1.80(7) . ? S841 C840 1.66(3) . ? S841 O844 1.46(3) . ? S841 O843 1.45(5) . ? S841 O842 1.34(7) . ? S42 O43 1.54(3) . ? S42 C41 1.61(3) . ? S42 O45 1.46(3) . ? S42 O44 1.45(3) . ? S962 C961 1.82(6) . ? S962 C800 1.95(5) . ? C245 C238 1.49(3) . ? C245 N247 1.31(3) . ? C245 O246 1.26(3) . ? O2B C1B 1.16(5) . ? C894 C893 1.3900 . ? C894 C889 1.3900 . ? C893 H893 0.9500 . ? C893 C892 1.3900 . ? C892 N891 1.3900 . ? C892 C899 1.45(5) . ? N891 C890 1.3900 . ? C890 C889 1.3900 . ? C890 C885 1.3900 . ? C889 C888 1.3900 . ? C888 H888 0.9500 . ? C888 C887 1.3900 . ? C887 H887 0.9500 . ? C887 C886 1.3900 . ? C886 H886 0.9500 . ? C886 C885 1.3900 . ? C885 N884 1.30(4) . ? O266 C265 1.12(5) . ? O296 Ca1 2.41(2) . ? O812 C811 1.21(5) . ? N512 H512 0.8800 . ? N512 C513 1.54(5) . ? N512 C510 1.27(5) . ? O931 C930 1.24(3) . ? N864 C863 1.3900 . ? N864 C859 1.3900 . ? C863 C862 1.3900 . ? C863 C865 1.50(3) . ? C862 H862 0.9500 . ? C862 C861 1.3900 . ? C861 H861 0.9500 . ? C861 C860 1.3900 . ? C860 H860 0.9500 . ? C860 C859 1.3900 . ? C859 C858 1.39(4) . ? O731 C730 1.13(6) . ? S641 O644 1.53(6) . ? S641 C640 1.83(3) . ? S641 O642 1.34(6) . ? S641 O643 1.45(7) . ? C504 N509 1.3900 . ? C504 C505 1.3900 . ? C504 C503 1.48(5) . ? N509 C508 1.3900 . ? C508 C507 1.3900 . ? C508 C510 1.52(3) . ? C507 H507 0.9500 . ? C507 C506 1.3900 . ? C506 H506 0.9500 . ? C506 C505 1.3900 . ? C505 H505 0.9500 . ? C228 O229 1.19(5) . ? C228 C221 1.45(6) . ? C228 N230 1.32(3) . ? O46B C45B 1.24(3) . ? O883 C882 1.29(3) . ? O13A C12A 1.13(6) . ? O212 C211 1.23(3) . ? S678 O681 1.56(5) . ? S678 O679 1.29(6) . ? S678 C677 1.84(4) . ? S678 O680 1.50(3) . ? O343 C342 1.24(7) . ? O256 C255 1.32(7) . ? O330 C329 1.34(5) . ? C299 O300 1.04(6) . ? C299 N301 1.32(3) . ? C299 C292 1.39(7) . ? C204 H20A 0.9900 . ? C204 H20B 0.9900 . ? C204 C205 1.54(5) . ? C204 N203 1.48(3) . ? C865 N867 1.29(3) . ? C865 O866 1.24(3) . ? O629 C628 1.21(3) . ? N112 H112 0.8800 . ? N112 C110 1.38(7) . ? N112 C113 1.48(5) . ? O29B C28B 1.26(6) . ? O533 C531 1.15(6) . ? O283 C282 1.24(3) . ? N813 H813 0.8800 . ? N813 C814 1.38(3) . ? N813 C811 1.27(5) . ? O429 C428 1.23(3) . ? O67A C66A 1.23(7) . ? N3B H3B 0.8800 . ? N3B C4B 1.46(3) . ? N3B C1B 1.24(6) . ? O30A C29A 1.18(3) . ? C32B O33B 1.23(5) . ? C32B C31B 1.53(3) . ? C32B N34B 1.36(6) . ? O528 C527 1.31(5) . ? O357 C356 1.14(6) . ? N301 H301 0.8800 . ? N301 C302 1.50(3) . ? N327 H327 0.8800 . ? N327 C325 1.30(3) . ? N327 C328 1.47(3) . ? O326 C325 1.25(3) . ? N220 C221 1.3900 . ? N220 C219 1.3900 . ? C221 C222 1.3900 . ? C222 H222 0.9500 . ? C222 C223 1.3900 . ? C223 C218 1.3900 . ? C218 C219 1.3900 . ? C218 C216 1.3900 . ? C219 C214 1.3900 . ? C214 C215 1.3900 . ? C214 N213 1.40(5) . ? C215 H215 0.9500 . ? C215 C217 1.3900 . ? C217 H217 0.9500 . ? C217 C216 1.3900 . ? C216 H216 0.9500 . ? O15X Ca1 2.44(2) . ? O132 C131 1.23(5) . ? O155 C154 1.13(5) . ? C738 N740 1.40(2) . ? C738 O739 1.23(3) . ? C738 C733 1.53(3) . ? N21 C22 1.3900 . ? N21 C20 1.3900 . ? C22 C23 1.3900 . ? C22 C29 1.50(3) . ? C23 H23 0.9500 . ? C23 C24 1.3900 . ? C24 C19 1.3900 . ? C24 S25 1.77(3) . ? C19 C20 1.3900 . ? C19 C18 1.3900 . ? C20 C15 1.3900 . ? C15 C16 1.3900 . ? C15 N14 1.44(2) . ? C16 H16 0.9500 . ? C16 C17 1.3900 . ? C17 H17 0.9500 . ? C17 C18 1.3900 . ? C18 H18 0.9500 . ? O727 C726 1.30(6) . ? O17X Ca1 2.38(2) . ? O856 C855 1.18(3) . ? N68 H68 0.8800 . ? N68 C66 1.33(3) . ? N68 C69 1.42(6) . ? C277 C276 1.3900 . ? C277 C272 1.3900 . ? C276 H276 0.9500 . ? C276 C275 1.3900 . ? C275 N274 1.3900 . ? C275 C282 1.33(5) . ? N274 C273 1.3900 . ? C273 C272 1.3900 . ? C273 C268 1.3900 . ? C272 C271 1.3900 . ? C271 H271 0.9500 . ? C271 C270 1.3900 . ? C270 H270 0.9500 . ? C270 C269 1.3900 . ? C269 H269 0.9500 . ? C269 C268 1.3900 . ? C268 N267 1.43(3) . ? N954 H954 0.8800 . ? N954 C952 1.30(3) . ? N954 C955 1.37(6) . ? C926 N928 1.32(7) . ? C926 O927 1.24(3) . ? C926 C919 1.42(7) . ? N541 H541 0.8800 . ? N541 C539 1.33(3) . ? N541 C542 1.48(6) . ? O412 C411 1.23(3) . ? N105 C106 1.3900 . ? N105 C104 1.3900 . ? C106 C107 1.3900 . ? C106 C110 1.51(3) . ? C107 H107 0.9500 . ? C107 C108 1.3900 . ? C108 H108 0.9500 . ? C108 C109 1.3900 . ? C109 H109 0.9500 . ? C109 C104 1.3900 . ? C104 C103 1.38(5) . ? N257 H257 0.8800 . ? N257 C255 1.35(3) . ? N257 C258 1.47(3) . ? O338 C337 1.13(5) . ? N928 H928 0.8800 . ? N928 C929 1.44(3) . ? N867 H867 0.8800 . ? N867 C868 1.53(3) . ? N210 C209 1.3900 . ? N210 C205 1.3900 . ? C209 C208 1.3900 . ? C209 C211 1.51(3) . ? C208 H208 0.9500 . ? C208 C207 1.3900 . ? C207 H207 0.9500 . ? C207 C206 1.3900 . ? C206 H206 0.9500 . ? C206 C205 1.3900 . ? N353 H353 0.8800 . ? N353 C351 1.23(8) . ? N353 C354 1.45(3) . ? O101 C100 1.25(3) . ? N529 H529 0.8800 . ? N529 C527 1.24(5) . ? N529 C530 1.25(6) . ? N728 H728 0.8800 . ? N728 C726 1.38(3) . ? N728 C729 1.45(3) . ? N884 H884 0.8800 . ? N884 C882 1.34(3) . ? O666 C665 1.22(3) . ? N457 H457 0.8800 . ? N457 C455 1.31(3) . ? N457 C458 1.45(2) . ? O67 C66 1.18(5) . ? C157 H157 1.0000 . ? C157 N156 1.37(5) . ? C157 C160 1.50(7) . ? C157 C163 1.54(3) . ? N156 H156 0.8800 . ? N156 C154 1.36(3) . ? C465 O466 1.15(5) . ? C465 N467 1.29(3) . ? C465 C463 1.38(6) . ? N830 H830 0.8800 . ? N830 C831 1.50(3) . ? N830 C828 1.37(5) . ? N755 H755 0.8800 . ? N755 C756 1.44(7) . ? N755 C754 1.23(7) . ? O545 C544 1.15(5) . ? O28 S25 1.48(3) . ? N492 C493 1.3900 . ? N492 C491 1.3900 . ? C493 C494 1.3900 . ? C493 C500 1.55(7) . ? C494 H494 0.9500 . ? C494 C495 1.3900 . ? C495 C490 1.3900 . ? C490 C491 1.3900 . ? C490 C489 1.3900 . ? C491 C486 1.3900 . ? C486 C487 1.3900 . ? C486 N485 1.42(5) . ? C487 H487 0.9500 . ? C487 C488 1.3900 . ? C488 H488 0.9500 . ? C488 C489 1.3900 . ? C489 H489 0.9500 . ? C706 H706 0.9500 . ? C706 C705 1.3900 . ? C706 C707 1.3900 . ? C705 H705 0.9500 . ? C705 C704 1.3900 . ? C704 H704 0.9500 . ? C704 C703 1.3900 . ? C703 N708 1.3900 . ? C703 C702 1.45(3) . ? N708 C707 1.3900 . ? C707 C709 1.54(3) . ? C83A N85A 1.34(3) . ? C83A O84A 1.23(3) . ? C83A C76A 1.51(2) . ? O8X Ca0A 2.50(3) . ? N230 H230 0.8800 . ? N230 C231 1.33(4) . ? O802 C801 1.15(5) . ? N803 H803 0.8800 . ? N803 C801 1.33(3) . ? N803 C804 1.48(6) . ? N932 H932 0.8800 . ? N932 C933 1.49(3) . ? N932 C930 1.36(3) . ? C231 C232 1.3900 . ? C231 C236 1.3900 . ? C232 H232 0.9500 . ? C232 C233 1.3900 . ? C233 H233 0.9500 . ? C233 C234 1.3900 . ? C234 H234 0.9500 . ? C234 C235 1.3900 . ? C235 C236 1.3900 . ? C235 C240 1.3900 . ? C236 N237 1.3900 . ? N237 C238 1.3900 . ? C238 C239 1.3900 . ? C239 H239 0.9500 . ? C239 C240 1.3900 . ? C240 S241 1.90(3) . ? C211 N213 1.37(3) . ? N85A H85C 0.8800 . ? N85A C86A 1.47(4) . ? N732 H732 0.8800 . ? N732 C730 1.38(7) . ? N732 C733 1.43(6) . ? O554 C553 1.27(3) . ? O744 C743 1.26(3) . ? N761 H761 0.8800 . ? N761 C759 1.34(3) . ? N761 C762 1.37(7) . ? C455 O456 1.21(3) . ? C455 C453 1.47(3) . ? C534 H534 1.0000 . ? C534 C539 1.56(8) . ? C534 N532 1.46(6) . ? C534 C535 1.57(3) . ? O910 C909 1.24(3) . ? N467 H467 0.8800 . ? N467 C468 1.48(5) . ? C831 C832 1.3900 . ? C831 C836 1.3900 . ? C832 H832 0.9500 . ? C832 C833 1.3900 . ? C833 H833 0.9500 . ? C833 C834 1.3900 . ? C834 H834 0.9500 . ? C834 C835 1.3900 . ? C835 C836 1.3900 . ? C835 C840 1.3900 . ? C836 N837 1.3900 . ? N837 C838 1.3900 . ? C838 C839 1.3900 . ? C838 C845 1.50(3) . ? C839 H839 0.9500 . ? C839 C840 1.3900 . ? N38 C39 1.3900 . ? N38 C37 1.3900 . ? C39 C40 1.3900 . ? C39 C46 1.55(3) . ? C40 H40 0.9500 . ? C40 C41 1.3900 . ? C41 C36 1.3900 . ? C36 C37 1.3900 . ? C36 C35 1.3900 . ? C37 C32 1.3900 . ? C32 C33 1.3900 . ? C32 N31 1.42(3) . ? C33 H33 0.9500 . ? C33 C34 1.3900 . ? C34 H34 0.9500 . ? C34 C35 1.3900 . ? C35 H35 0.9500 . ? O540 C539 1.08(6) . ? C154 C152 1.53(3) . ? C503 H50A 0.9900 . ? C503 H50B 0.9900 . ? C503 N502 1.44(5) . ? N68A H68A 0.8800 . ? N68A C66A 1.28(7) . ? N68A C69A 1.40(4) . ? C709 N711 1.31(3) . ? C709 O710 1.25(6) . ? C49 H49G 0.9900 . ? C49 H49H 0.9900 . ? C49 N48 1.55(5) . ? C49 C50 1.40(5) . ? N52B H52B 0.8800 . ? N52B C50B 1.35(3) . ? N52B C53B 1.49(3) . ? N339 H339 0.8800 . ? N339 C340 1.45(3) . ? N339 C337 1.36(3) . ? C282 N284 1.35(3) . ? N4A H4A 0.8800 . ? N4A C2A 1.32(3) . ? N4A C5A 1.48(3) . ? C948 H94A 0.9900 . ? C948 H94B 0.9900 . ? C948 C947 1.54(3) . ? C948 C949 1.54(3) . ? O57A C56A 1.27(3) . ? N30B H30C 0.8800 . ? N30B C31B 1.49(6) . ? N30B C28B 1.32(3) . ? O482 S479 1.52(3) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C4B C5B 1.36(6) . ? O26 S25 1.43(3) . ? N430 H430 0.8800 . ? N430 C428 1.35(3) . ? N430 C431 1.48(4) . ? C303 N308 1.3900 . ? C303 C304 1.3900 . ? C303 C302 1.56(6) . ? N308 C307 1.3900 . ? C307 C306 1.3900 . ? C307 C309 1.41(7) . ? C306 H306 0.9500 . ? C306 C305 1.3900 . ? C305 H305 0.9500 . ? C305 C304 1.3900 . ? C304 H304 0.9500 . ? O4X Ca2 2.38(3) . ? C152 H152 1.0000 . ? C152 N151 1.49(3) . ? C152 C153 1.55(3) . ? C309 O310 1.28(3) . ? C309 N311 1.36(3) . ? C855 N857 1.26(3) . ? C855 C853 1.47(3) . ? N85 H85 0.8800 . ? N85 C83 1.39(5) . ? N85 C86 1.39(3) . ? C858 H85A 0.9900 . ? C858 H85B 0.9900 . ? C858 N857 1.47(6) . ? C950 H95A 0.9900 . ? C950 H95B 0.9900 . ? C950 N951 1.69(7) . ? C950 C949 1.54(3) . ? C902 H90A 0.9900 . ? C902 H90B 0.9900 . ? C902 N901 1.45(3) . ? C902 C903 1.46(4) . ? C763 C762 1.48(3) . ? C763 O764 1.29(2) . ? C763 O765 1.28(3) . ? O964 C963 1.25(3) . ? N31A H31A 0.8800 . ? N31A C29A 1.33(6) . ? N31A C32A 1.46(3) . ? N857 H857 0.8800 . ? C759 C756 1.53(3) . ? C759 O760 1.24(3) . ? C351 O352 1.27(8) . ? C351 C345 1.54(3) . ? N267 H267 0.8800 . ? N267 C265 1.39(3) . ? C628 N630 1.28(3) . ? C628 C621 1.50(5) . ? C726 C719 1.51(6) . ? C702 H70B 0.9900 . ? C702 H70C 0.9900 . ? C702 N701 1.39(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 S159 1.94(8) . ? C1 C2 1.39(2) . ? N532 H532 0.8800 . ? N532 C531 1.32(7) . ? C938 C933 1.56(3) . ? C938 O939 1.26(3) . ? C938 N940 1.33(3) . ? C354 H354 1.0000 . ? C354 C356 1.55(3) . ? C354 C355 1.64(7) . ? C285 C286 1.3900 . ? C285 C290 1.3900 . ? C285 N284 1.47(4) . ? C286 H286 0.9500 . ? C286 C287 1.3900 . ? C287 H287 0.9500 . ? C287 C288 1.3900 . ? C288 H288 0.9500 . ? C288 C289 1.3900 . ? C289 C290 1.3900 . ? C289 C294 1.3900 . ? C290 N291 1.3900 . ? N291 C292 1.3900 . ? C292 C293 1.3900 . ? C293 H293 0.9500 . ? C293 C294 1.3900 . ? C933 H933 1.0000 . ? C933 C934 1.53(3) . ? C134 H134 1.0000 . ? C134 C139 1.53(3) . ? C134 N133 1.47(3) . ? C134 C135 1.53(3) . ? C535 H53A 0.9900 . ? C535 H53B 0.9900 . ? C535 C536 1.56(3) . ? N58A H58A 0.8800 . ? N58A C59A 1.47(3) . ? N58A C56A 1.24(5) . ? O958 C957 1.30(6) . ? C960 H960 1.0000 . ? C960 C961 1.54(8) . ? C960 C963 1.52(3) . ? C960 N959 1.44(3) . ? C662 H662 0.9500 . ? C662 C661 1.3900 . ? C662 C663 1.3900 . ? C661 H661 0.9500 . ? C661 C660 1.3900 . ? C660 H660 0.9500 . ? C660 C659 1.3900 . ? C659 N664 1.3900 . ? C659 C658 1.33(5) . ? N664 C663 1.3900 . ? C663 C665 1.55(3) . ? C1B C93A 1.49(3) . ? C807 H807 0.9500 . ? C807 C806 1.3900 . ? C807 C808 1.3900 . ? C806 H806 0.9500 . ? C806 C805 1.3900 . ? C805 N810 1.3900 . ? C805 C804 1.37(5) . ? N810 C809 1.3900 . ? C809 C808 1.3900 . ? C809 C811 1.48(5) . ? C808 H808 0.9500 . ? C10A C9A 1.3900 . ? C10A N11A 1.3900 . ? C10A C12A 1.51(2) . ? C9A H9A 0.9500 . ? C9A C8A 1.3900 . ? C8A H8A 0.9500 . ? C8A C7A 1.3900 . ? C7A H7A 0.9500 . ? C7A C6A 1.3900 . ? C6A N11A 1.3900 . ? C6A C5A 1.62(7) . ? C329 N331 1.38(6) . ? C329 C328 1.23(6) . ? C31B H31B 0.9900 . ? C31B H31C 0.9900 . ? C43B H43B 1.0000 . ? C43B C45B 1.54(8) . ? C43B C44B 1.52(3) . ? C43B N42B 1.51(3) . ? N555 H555 0.8800 . ? N555 C556 1.46(3) . ? N555 C553 1.34(3) . ? O7X Ca0A 2.49(3) . ? N4 H4 0.8800 . ? N4 C5 1.46(3) . ? N4 C2 1.37(10) . ? C935 H935 1.0000 . ? C935 C934 1.56(3) . ? C935 C937 1.58(3) . ? C935 C936 1.55(3) . ? O923 S922 1.47(3) . ? N358 H358 0.8800 . ? N358 C356 1.34(3) . ? N358 C359 1.47(7) . ? C934 H93A 0.9900 . ? C934 H93B 0.9900 . ? N560 H560 0.8800 . ? N560 C558 1.31(3) . ? N560 C561 1.45(3) . ? O446 C445 1.22(3) . ? O62B C61B 1.24(3) . ? C340 H340 1.0000 . ? C340 C342 1.65(9) . ? C340 C341 1.48(7) . ? O9X Ca0A 2.50(3) . ? C458 H45A 0.9900 . ? C458 H45B 0.9900 . ? C458 C459 1.51(3) . ? C45B N47B 1.31(3) . ? N951 H95C 0.9100 . ? N951 H95D 0.9100 . ? N951 H95E 0.9100 . ? C743 C741 1.34(6) . ? C743 N745 1.28(3) . ? O402 C401 1.27(3) . ? O3X Ca2 2.35(3) . ? C538 H53C 0.9800 . ? C538 H53D 0.9800 . ? C538 H53E 0.9800 . ? C538 C536 1.50(3) . ? C801 C800 1.55(3) . ? C762 H76A 0.9900 . ? C762 H76B 0.9900 . ? C12A N14A 1.33(3) . ? C10 C9 1.3900 . ? C10 N11 1.3900 . ? C10 C12 1.52(3) . ? C9 H9 0.9500 . ? C9 C8 1.3900 . ? C8 H8 0.9500 . ? C8 C7 1.3900 . ? C7 H7 0.9500 . ? C7 C6 1.3900 . ? C6 N11 1.3900 . ? C6 C5 1.54(3) . ? O6X Ca2 2.33(3) . ? N92A C93A 1.3900 . ? N92A C91A 1.3900 . ? C93A C94A 1.3900 . ? C94A H94J 0.9500 . ? C94A C95A 1.3900 . ? C95A C90A 1.3900 . ? C90A C91A 1.3900 . ? C90A C89A 1.3900 . ? C91A C86A 1.3900 . ? C86A C87A 1.3900 . ? C87A H87A 0.9500 . ? C87A C88A 1.3900 . ? C88A H88A 0.9500 . ? C88A C89A 1.3900 . ? C89A H89A 0.9500 . ? C542 H542 1.0000 . ? C542 C543 1.55(3) . ? C542 C544 1.56(3) . ? O161 C160 1.29(3) . ? C942 H94C 0.9800 . ? C942 H94D 0.9800 . ? C942 H94E 0.9800 . ? C942 C941 1.57(3) . ? O1X Ca2 2.35(3) . ? O11X Ca0A 2.50(2) . ? C730 C729 1.52(3) . ? O27 S25 1.49(3) . ? C138 H13A 0.9800 . ? C138 H13C 0.9800 . ? C138 H13D 0.9800 . ? C138 C136 1.55(3) . ? C946 H946 1.0000 . ? C946 C947 1.55(3) . ? C946 C952 1.54(3) . ? C946 N945 1.51(6) . ? C51C H51A 0.9900 . ? C51C H51B 0.9900 . ? C51C N52C 1.48(3) . ? C51C C50C 1.54(3) . ? C59B H59A 0.9900 . ? C59B H59B 0.9900 . ? C59B C58B 1.52(3) . ? C937 H93C 0.9800 . ? C937 H93D 0.9800 . ? C937 H93E 0.9800 . ? N151 H151 0.8800 . ? N151 C149 1.29(3) . ? C947 H94F 0.9900 . ? C947 H94G 0.9900 . ? C143 H14B 0.9800 . ? C143 H14C 0.9800 . ? C143 H14D 0.9800 . ? C143 C142 1.53(3) . ? N57B H57B 0.8800 . ? N57B C55B 1.30(3) . ? N57B C58B 1.50(3) . ? C139 O140 1.10(6) . ? C139 N141 1.29(3) . ? C359 H359 1.0000 . ? C359 C360 1.51(3) . ? C359 C362 1.52(3) . ? C248 H24A 0.9900 . ? C248 H24B 0.9900 . ? C248 C249 1.49(3) . ? C248 N247 1.43(3) . ? C250 H250 0.9500 . ? C250 C249 1.3900 . ? C250 C251 1.3900 . ? C249 N254 1.3900 . ? N254 C253 1.3900 . ? C253 C252 1.3900 . ? C253 C255 1.43(7) . ? C252 H252 0.9500 . ? C252 C251 1.3900 . ? C251 H251 0.9500 . ? C752 H75A 0.9800 . ? C752 H75B 0.9800 . ? C752 H75C 0.9800 . ? C752 C751 1.52(3) . ? C428 C421 1.51(3) . ? N464 C463 1.3900 . ? N464 C459 1.3900 . ? C463 C462 1.3900 . ? C462 H462 0.9500 . ? C462 C461 1.3900 . ? C461 H461 0.9500 . ? C461 C460 1.3900 . ? C460 H460 0.9500 . ? C460 C459 1.3900 . ? C531 C530 1.51(3) . ? C848 H84A 0.9900 . ? C848 H84B 0.9900 . ? C848 C849 1.38(6) . ? C848 N847 1.45(3) . ? N213 H213 0.8800 . ? N701 H701 0.8800 . ? N701 C699 1.30(3) . ? N711 H711 0.8800 . ? N711 C712 1.49(3) . ? C527 C520 1.32(6) . ? N13B H13B 0.8800 . ? N13B C14B 1.33(5) . ? N13B C11B 1.50(6) . ? O953 C952 1.21(3) . ? C28B C21B 1.47(3) . ? N20B C21B 1.3900 . ? N20B C19B 1.3900 . ? C21B C22B 1.3900 . ? C22B H22B 0.9500 . ? C22B C23B 1.3900 . ? C23B C18B 1.3900 . ? C18B C19B 1.3900 . ? C18B C17B 1.3900 . ? C19B C14B 1.3900 . ? C14B C15B 1.3900 . ? C15B H15B 0.9500 . ? C15B C16B 1.3900 . ? C16B H16B 0.9500 . ? C16B C17B 1.3900 . ? C17B H17B 0.9500 . ? N502 H502 0.8800 . ? N502 C500 1.35(3) . ? S922 C921 1.75(3) . ? S922 O924 1.43(3) . ? S922 O925 1.49(3) . ? C814 C815 1.3900 . ? C814 C819 1.3900 . ? C815 H815 0.9500 . ? C815 C816 1.3900 . ? C816 H816 0.9500 . ? C816 C817 1.3900 . ? C817 H817 0.9500 . ? C817 C818 1.3900 . ? C818 C819 1.3900 . ? C818 C823 1.3900 . ? C819 N820 1.3900 . ? N820 C821 1.3900 . ? C821 C822 1.3900 . ? C821 C828 1.54(3) . ? C822 H822 0.9500 . ? C822 C823 1.3900 . ? N413 H413 0.8800 . ? N413 C411 1.35(3) . ? N413 C414 1.40(5) . ? C55B O56B 1.15(6) . ? C55B C53B 1.53(3) . ? O47A C46A 1.23(3) . ? O683 C682 1.22(3) . ? C200 H20C 0.9900 . ? C200 H20D 0.9900 . ? C200 C201 1.54(2) . ? O511 C510 1.18(3) . ? C757 H75D 0.9900 . ? C757 H75E 0.9900 . ? C757 C756 1.54(3) . ? N247 H247 0.8800 . ? S479 O481 1.49(3) . ? S479 C478 1.73(3) . ? S479 O480 1.41(3) . ? N613 H613 0.8800 . ? N613 C611 1.34(3) . ? N613 C614 1.45(3) . ? S722 O723 1.46(3) . ? S722 O724 1.46(3) . ? S722 C721 1.75(3) . ? S722 O725 1.48(3) . ? S79A O81A 1.44(3) . ? S79A O82A 1.36(4) . ? S79A C78A 1.82(3) . ? S79A O80A 1.44(3) . ? S241 O244 1.46(3) . ? S241 O243 1.48(3) . ? S241 O242 1.47(3) . ? C325 C319 1.48(3) . ? N48 H48 0.8800 . ? N48 C46 1.33(3) . ? C56 O57 1.20(3) . ? C56 N58 1.31(2) . ? C56 C54 1.48(3) . ? O47 C46 1.35(7) . ? S79 O80 1.37(9) . ? S79 O81 1.49(7) . ? S79 O82 1.39(5) . ? S79 C78 1.87(5) . ? O111 C110 1.13(6) . ? C930 C929 1.56(3) . ? C929 H92A 0.9900 . ? C929 H92B 0.9900 . ? O880 S878 1.42(3) . ? S878 C877 1.80(3) . ? S878 O879 1.47(3) . ? S878 O881 1.47(3) . ? Ca1 O14X 2.44(2) . ? Ca1 O13X 2.39(2) . ? Ca1 O827 2.45(2) . ? Ca1 O16X 2.39(2) . ? S159 C163 1.97(5) . ? Ca2 O2X 2.36(3) . ? Ca2 O5X 2.39(3) . ? Ca0A O12X 2.54(2) . ? Ca0A O765 2.49(3) . ? Ca0A O10X 2.52(3) . ? N750 H750 0.8800 . ? N750 C751 1.37(3) . ? N750 C748 1.31(3) . ? C751 H751 1.0000 . ? C751 C754 1.52(3) . ? C144 N146 1.36(3) . ? C144 O145 1.27(3) . ? C144 C142 1.56(3) . ? O150 C149 1.20(3) . ? C551 H55A 0.9900 . ? C551 H55B 0.9900 . ? C551 N552 1.44(3) . ? C551 C550 1.54(3) . ? C936 H93F 0.9800 . ? C936 H93G 0.9800 . ? C936 H93H 0.9800 . ? C355 H35A 0.9800 . ? C355 H35B 0.9800 . ? C355 H35C 0.9800 . ? N311 H311 0.8800 . ? N311 C312 1.50(3) . ? N146 H146 0.8800 . ? N146 C147 1.48(3) . ? N133 H133 0.8800 . ? N133 C131 1.35(3) . ? C131 C130 1.55(3) . ? C130 H13E 0.9900 . ? C130 H13F 0.9900 . ? C130 N129 1.43(3) . ? N552 H55C 0.9100 . ? N552 H55D 0.9100 . ? N552 H55E 0.9100 . ? O749 C748 1.23(3) . ? O696 S695 1.45(2) . ? N34B H34L 0.8800 . ? N34B C35B 1.44(3) . ? C315 H315 0.9500 . ? C315 C314 1.3900 . ? C315 C316 1.3900 . ? C314 H314 0.9500 . ? C314 C313 1.3900 . ? C313 H313 0.9500 . ? C313 C312 1.3900 . ? C312 C317 1.3900 . ? C317 C316 1.3900 . ? C317 N318 1.3900 . ? C316 C2B 1.3900 . ? C2B C320 1.3900 . ? C2B S321 1.83(4) . ? C320 H320 0.9500 . ? C320 C319 1.3900 . ? C319 N318 1.3900 . ? O501 C500 1.15(6) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1A C2A 1.53(3) . ? C149 C147 1.53(3) . ? C147 H147 1.0000 . ? C147 C148 1.57(3) . ? N874 C875 1.3900 . ? N874 C873 1.3900 . ? C875 C876 1.3900 . ? C875 C882 1.43(6) . ? C876 H876 0.9500 . ? C876 C877 1.3900 . ? C877 C872 1.3900 . ? C872 C873 1.3900 . ? C872 C871 1.3900 . ? C873 C868 1.3900 . ? C868 C869 1.3900 . ? C869 H869 0.9500 . ? C869 C870 1.3900 . ? C870 H870 0.9500 . ? C870 C871 1.3900 . ? C871 H871 0.9500 . ? C342 N344 1.37(3) . ? C345 H345 1.0000 . ? C345 N344 1.41(6) . ? C345 C346 1.52(3) . ? N740 H740 0.8800 . ? N740 C741 1.51(3) . ? S441 O442 1.43(2) . ? S441 C440 1.61(2) . ? S441 O443 1.40(2) . ? S441 O444 1.721(19) . ? O612 C611 1.27(3) . ? C737 H73A 0.9800 . ? C737 H73B 0.9800 . ? C737 H73C 0.9800 . ? C737 C735 1.54(2) . ? N344 H344 0.8800 . ? C58B H58B 1.0000 . ? C58B C61B 1.54(3) . ? O51B C50B 1.15(5) . ? O84 C83 1.24(3) . ? C50B C48B 1.55(3) . ? C49B H49A 0.9900 . ? C49B H49B 0.9900 . ? C49B C48B 1.52(3) . ? C49B C49C 1.51(3) . ? O846 C845 1.07(6) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C49A N48A 1.45(3) . ? C49A C50A 1.55(3) . ? C100 N102 1.32(3) . ? C100 C93 1.40(6) . ? N141 H141 0.8800 . ? N141 C142 1.49(3) . ? N918 C919 1.3900 . ? N918 C917 1.3900 . ? C919 C920 1.3900 . ? C920 H920 0.9500 . ? C920 C921 1.3900 . ? C921 C916 1.3900 . ? C916 C917 1.3900 . ? C916 C915 1.3900 . ? C917 C912 1.3900 . ? C912 C913 1.3900 . ? C912 N911 1.42(3) . ? C913 H913 0.9500 . ? C913 C914 1.3900 . ? C914 H914 0.9500 . ? C914 C915 1.3900 . ? C915 H915 0.9500 . ? N647 H647 0.8800 . ? N647 C645 1.39(2) . ? N647 C648 1.47(3) . ? C645 C638 1.46(3) . ? C645 O646 1.21(3) . ? O12B C11B 1.37(7) . ? C411 C409 1.55(3) . ? C103 H10A 0.9900 . ? C103 H10B 0.9900 . ? C103 N102 1.57(6) . ? N364 C362 1.31(3) . ? C611 C607 1.37(5) . ? C64A C63A 1.3900 . ? C64A N65A 1.3900 . ? C64A C66A 1.50(9) . ? C63A H63A 0.9500 . ? C63A C62A 1.3900 . ? C62A H62A 0.9500 . ? C62A C61A 1.3900 . ? C61A H61A 0.9500 . ? C61A C60A 1.3900 . ? C60A N65A 1.3900 . ? C60A C59A 1.38(6) . ? O13 C12 1.25(3) . ? O829 C828 1.24(3) . ? C59 H59E 0.9900 . ? C59 H59F 0.9900 . ? C59 N58 1.46(3) . ? C59 C60 1.55(3) . ? C262 H262 0.9500 . ? C262 C261 1.3900 . ? C262 C263 1.3900 . ? C261 H261 0.9500 . ? C261 C260 1.3900 . ? C260 H260 0.9500 . ? C260 C259 1.3900 . ? C259 N264 1.3900 . ? C259 C258 1.53(3) . ? N264 C263 1.3900 . ? C263 C265 1.48(5) . ? C2A O3A 1.21(3) . ? N48A H48A 0.8800 . ? N48A C46A 1.27(3) . ? N630 H630 0.8800 . ? N630 C631 1.39(4) . ? C699 C692 1.50(3) . ? C699 O700 1.05(5) . ? C734 H73D 0.9900 . ? C734 H73E 0.9900 . ? C734 C733 1.56(3) . ? C734 C735 1.54(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C694 C693 1.3900 . ? C694 C689 1.3900 . ? C694 S695 1.86(4) . ? C693 H693 0.9500 . ? C693 C692 1.3900 . ? C692 N691 1.3900 . ? N691 C690 1.3900 . ? C690 C689 1.3900 . ? C690 C685 1.3900 . ? C689 C688 1.3900 . ? C688 H688 0.9500 . ? C688 C687 1.3900 . ? C687 H687 0.9500 . ? C687 C686 1.3900 . ? C686 H686 0.9500 . ? C686 C685 1.3900 . ? C685 N684 1.45(3) . ? C756 H756 1.0000 . ? C665 N667 1.34(3) . ? C961 H96A 0.9900 . ? C961 H96B 0.9900 . ? N546 H546 0.8800 . ? N546 C544 1.35(3) . ? N546 C547 1.49(3) . ? C536 H536 1.0000 . ? C536 C537 1.52(3) . ? C949 H94H 0.9900 . ? C949 H94I 0.9900 . ? C741 H741 1.0000 . ? C741 C742 1.54(3) . ? O363 C362 1.21(3) . ? S123 C122 1.82(3) . ? S123 O125 1.49(3) . ? S123 O124 1.51(3) . ? S123 O126 1.50(3) . ? O900 C899 1.41(5) . ? N901 H901 0.8800 . ? N901 C899 1.22(5) . ? C658 H65A 0.9900 . ? C658 H65B 0.9900 . ? C658 N657 1.48(3) . ? C640 C639 1.3900 . ? C640 C635 1.3900 . ? C639 H639 0.9500 . ? C639 C638 1.3900 . ? C638 N637 1.3900 . ? N637 C636 1.3900 . ? C636 C635 1.3900 . ? C636 C631 1.3900 . ? C635 C634 1.3900 . ? C634 H634 0.9500 . ? C634 C633 1.3900 . ? C633 H633 0.9500 . ? C633 C632 1.3900 . ? C632 H632 0.9500 . ? C632 C631 1.3900 . ? C747 C746 1.53(3) . ? C909 C907 1.49(3) . ? C909 N911 1.31(4) . ? C302 H30A 0.9900 . ? C302 H30B 0.9900 . ? O559 C558 1.22(7) . ? C963 N965 1.25(10) . ? C54B H54H 0.9800 . ? C54B H54I 0.9800 . ? C54B H54J 0.9800 . ? C54B C53B 1.56(3) . ? C600 H60A 0.9900 . ? C600 H60B 0.9900 . ? C600 C602 1.50(7) . ? C543 H54A 0.9800 . ? C543 H54B 0.9800 . ? C543 H54C 0.9800 . ? N959 H959 0.8800 . ? N959 C957 1.29(6) . ? C550 H55F 0.9900 . ? C550 H55G 0.9900 . ? C550 C549 1.56(3) . ? C604 H60C 0.9900 . ? C604 H60D 0.9900 . ? C604 C605 1.50(6) . ? C604 N603 1.65(7) . ? C337 C332 1.56(3) . ? O41B C40B 1.27(5) . ? C957 C955 1.54(3) . ? N203 H203 0.8800 . ? N203 C201 1.34(3) . ? C556 H556 1.0000 . ? C556 C558 1.55(3) . ? C556 C557 1.48(3) . ? N47B H47B 0.8800 . ? N47B C48B 1.43(3) . ? C721 C720 1.3900 . ? C721 C716 1.3900 . ? C720 H720 0.9500 . ? C720 C719 1.3900 . ? C719 N718 1.3900 . ? N718 C717 1.3900 . ? C717 C716 1.3900 . ? C717 C712 1.3900 . ? C716 C715 1.3900 . ? C715 H715 0.9500 . ? C715 C714 1.3900 . ? C714 H714 0.9500 . ? C714 C713 1.3900 . ? C713 H713 0.9500 . ? C713 C712 1.3900 . ? C804 H80A 0.9900 . ? C804 H80B 0.9900 . ? C136 H136 1.0000 . ? C136 C137 1.54(3) . ? C136 C135 1.54(3) . ? O202 C201 1.23(3) . ? C360 H36A 0.9900 . ? C360 H36B 0.9900 . ? C468 C469 1.3900 . ? C468 C473 1.3900 . ? C469 H469 0.9500 . ? C469 C470 1.3900 . ? C470 H470 0.9500 . ? C470 C471 1.3900 . ? C471 H471 0.9500 . ? C471 C472 1.3900 . ? C472 C473 1.3900 . ? C472 C478 1.3900 . ? C473 N475 1.3900 . ? N475 C476 1.3900 . ? C476 C477 1.3900 . ? C476 C483 1.40(5) . ? C477 H477 0.9500 . ? C477 C478 1.3900 . ? N908 C907 1.3900 . ? N908 C903 1.3900 . ? C907 C906 1.3900 . ? C906 H906 0.9500 . ? C906 C905 1.3900 . ? C905 H905 0.9500 . ? C905 C904 1.3900 . ? C904 H904 0.9500 . ? C904 C903 1.3900 . ? O944 C943 1.23(3) . ? N606 C607 1.3900 . ? N606 C605 1.3900 . ? C607 C608 1.3900 . ? C608 H608 0.9500 . ? C608 C609 1.3900 . ? C609 H609 0.9500 . ? C609 C610 1.3900 . ? C610 H610 0.9500 . ? C610 C605 1.3900 . ? N519 C520 1.3900 . ? N519 C518 1.3900 . ? C520 C521 1.3900 . ? C521 H521 0.9500 . ? C521 C522 1.3900 . ? C522 C517 1.3900 . ? C517 C518 1.3900 . ? C517 C516 1.3900 . ? C518 C513 1.3900 . ? C513 C514 1.3900 . ? C514 H514 0.9500 . ? C514 C515 1.3900 . ? C515 H515 0.9500 . ? C515 C516 1.3900 . ? C516 H516 0.9500 . ? C562 H56A 0.9900 . ? C562 H56B 0.9900 . ? C562 C561 1.54(3) . ? C258 H25A 0.9900 . ? C258 H25B 0.9900 . ? C449 N454 1.3900 . ? C449 C450 1.3900 . ? C449 C448 1.52(3) . ? N454 C453 1.3900 . ? C453 C452 1.3900 . ? C452 H452 0.9500 . ? C452 C451 1.3900 . ? C451 H451 0.9500 . ? C451 C450 1.3900 . ? C450 H450 0.9500 . ? C445 N447 1.32(3) . ? C445 C438 1.45(3) . ? N14 H14 0.8800 . ? N14 C12 1.35(3) . ? C66 C64 1.51(3) . ? N284 H284 0.8800 . ? N10B C9B 1.3900 . ? N10B C5B 1.3900 . ? C9B C8B 1.3900 . ? C9B C11B 1.35(7) . ? C8B H8B 0.9500 . ? C8B C7B 1.3900 . ? C7B H7B 0.9500 . ? C7B C6B 1.3900 . ? C6B H6B 0.9500 . ? C6B C5B 1.3900 . ? C35B H35G 1.0000 . ? C35B C40B 1.55(3) . ? C35B C36B 1.56(3) . ? C943 N945 1.32(3) . ? C943 C941 1.53(3) . ? S42A O43A 1.43(3) . ? S42A O45A 1.41(3) . ? S42A O44A 1.42(3) . ? S42A C41A 1.73(3) . ? N403 H403 0.8800 . ? N403 C404 1.44(3) . ? N403 C401 1.34(3) . ? N58 H58 0.8800 . ? C44B H44C 0.9800 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C346 H34A 0.9900 . ? C346 H34B 0.9900 . ? C346 C347 1.58(3) . ? N52C H52A 0.9100 . ? N52C H52C 0.9100 . ? N52C H52D 0.9100 . ? N745 H745 0.8800 . ? N745 C746 1.42(6) . ? N940 H940 0.8800 . ? N940 C941 1.45(3) . ? C333 H33A 0.9900 . ? C333 H33B 0.9900 . ? C333 C334 1.55(3) . ? C333 C332 1.55(3) . ? N42B H42B 0.8800 . ? N42B C40B 1.29(3) . ? C404 H40A 0.9900 . ? C404 H40B 0.9900 . ? C404 C405 1.56(3) . ? C405 N410 1.3900 . ? C405 C406 1.3900 . ? N410 C409 1.3900 . ? C409 C408 1.3900 . ? C408 H408 0.9500 . ? C408 C407 1.3900 . ? C407 H407 0.9500 . ? C407 C406 1.3900 . ? C406 H406 0.9500 . ? S321 O322 1.36(2) . ? S321 O323 1.420(19) . ? S321 O324 1.406(19) . ? C729 H72B 0.9900 . ? C729 H72C 0.9900 . ? C553 C547 1.53(3) . ? C83 C76 1.51(2) . ? O30 C29 1.24(3) . ? C530 H53F 0.9900 . ? C530 H53G 0.9900 . ? N119 C120 1.3900 . ? N119 C118 1.3900 . ? C120 C121 1.3900 . ? C120 C127 1.47(3) . ? C121 H121 0.9500 . ? C121 C122 1.3900 . ? C122 C117 1.3900 . ? C117 C118 1.3900 . ? C117 C116 1.3900 . ? C118 C113 1.3900 . ? C113 C114 1.3900 . ? C114 H114 0.9500 . ? C114 C115 1.3900 . ? C115 H115 0.9500 . ? C115 C116 1.3900 . ? C116 H116 0.9500 . ? N102 H102 0.8800 . ? N129 H129 0.8800 . ? N129 C127 1.30(2) . ? N447 H447 0.8800 . ? N447 C448 1.47(2) . ? O62 C602 1.21(3) . ? S96 O97 1.49(3) . ? S96 C95 1.61(4) . ? S96 O98 1.45(3) . ? S96 O99 1.47(3) . ? N331 H331 0.8800 . ? N331 C332 1.48(3) . ? N620 C621 1.3900 . ? N620 C619 1.3900 . ? C621 C622 1.3900 . ? C622 H622 0.9500 . ? C622 C623 1.3900 . ? C623 C618 1.3900 . ? C618 C619 1.3900 . ? C618 C617 1.3900 . ? C619 C614 1.3900 . ? C614 C615 1.3900 . ? C615 H615 0.9500 . ? C615 C616 1.3900 . ? C616 H616 0.9500 . ? C616 C617 1.3900 . ? C617 H617 0.9500 . ? N911 H911 0.8800 . ? C59A H59C 0.9900 . ? C59A H59D 0.9900 . ? C733 H733 1.0000 . ? C537 H53H 0.9800 . ? C537 H53I 0.9800 . ? C537 H53J 0.9800 . ? O753 C754 1.24(3) . ? N667 H667 0.8800 . ? N667 C668 1.39(3) . ? N603 C602 1.32(3) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? O697 S695 1.45(2) . ? O484 C483 1.19(3) . ? N485 H485 0.8800 . ? N485 C483 1.39(6) . ? N945 H945 0.8800 . ? C800 H80C 0.9900 . ? C800 H80D 0.9900 . ? N684 H684 0.8800 . ? N684 C682 1.32(3) . ? C941 H941 1.0000 . ? C557 H55H 0.9800 . ? C557 H55I 0.9800 . ? C557 H55J 0.9800 . ? C955 H955 1.0000 . ? C955 C956 1.56(3) . ? O656 C655 1.23(3) . ? C51 H51 0.9500 . ? C51 C50 1.3900 . ? C51 C52 1.3900 . ? C50 N55 1.3900 . ? N55 C54 1.3900 . ? C54 C53 1.3900 . ? C53 H53 0.9500 . ? C53 C52 1.3900 . ? C52 H52 0.9500 . ? C348 H34C 0.9900 . ? C348 H34D 0.9900 . ? C348 C347 1.53(3) . ? C348 C349 1.52(3) . ? C347 H34E 0.9900 . ? C347 H34F 0.9900 . ? S695 O698 1.43(2) . ? C851 H851 0.9500 . ? C851 C850 1.3900 . ? C851 C852 1.3900 . ? C850 H850 0.9500 . ? C850 C849 1.3900 . ? C849 N854 1.3900 . ? N854 C853 1.3900 . ? C853 C852 1.3900 . ? C852 H852 0.9500 . ? C336 H33C 0.9800 . ? C336 H33D 0.9800 . ? C336 H33E 0.9800 . ? C336 C334 1.56(3) . ? N674 C675 1.3900 . ? N674 C673 1.3900 . ? C675 C676 1.3900 . ? C675 C682 1.50(2) . ? C676 H676 0.9500 . ? C676 C677 1.3900 . ? C677 C672 1.3900 . ? C672 C673 1.3900 . ? C672 C671 1.3900 . ? C673 C668 1.3900 . ? C668 C669 1.3900 . ? C669 H669 0.9500 . ? C669 C670 1.3900 . ? C670 H670 0.9500 . ? C670 C671 1.3900 . ? C671 H671 0.9500 . ? C334 H334 1.0000 . ? C334 C335 1.53(3) . ? C142 H142 1.0000 . ? O128 C127 1.17(6) . ? C89 H89 0.9500 . ? C89 C88 1.3900 . ? C89 C90 1.3900 . ? C88 H88 0.9500 . ? C88 C87 1.3900 . ? C87 H87 0.9500 . ? C87 C86 1.3900 . ? C86 C91 1.3900 . ? C91 C90 1.3900 . ? C91 N92 1.3900 . ? C90 C95 1.3900 . ? C95 C94 1.3900 . ? C94 H94 0.9500 . ? C94 C93 1.3900 . ? C93 N92 1.3900 . ? C956 H95F 0.9800 . ? C956 H95G 0.9800 . ? C956 H95H 0.9800 . ? C72A H72A 0.9500 . ? C72A C71A 1.3900 . ? C72A C73A 1.3900 . ? C71A H71A 0.9500 . ? C71A C70A 1.3900 . ? C70A H70A 0.9500 . ? C70A C69A 1.3900 . ? C69A C74A 1.3900 . ? C74A C73A 1.3900 . ? C74A N75A 1.3900 . ? C73A C78A 1.3900 . ? C78A C77A 1.3900 . ? C77A H77A 0.9500 . ? C77A C76A 1.3900 . ? C76A N75A 1.3900 . ? C341 H34G 0.9800 . ? C341 H34H 0.9800 . ? C341 H34I 0.9800 . ? N847 H847 0.8800 . ? N847 C845 1.30(3) . ? C78 C77 1.3900 . ? C78 C73 1.3900 . ? C77 H77 0.9500 . ? C77 C76 1.3900 . ? C76 N75 1.3900 . ? N75 C74 1.3900 . ? C74 C73 1.3900 . ? C74 C69 1.3900 . ? C73 C72 1.3900 . ? C72 H72 0.9500 . ? C72 C71 1.3900 . ? C71 H71 0.9500 . ? C71 C70 1.3900 . ? C70 H70 0.9500 . ? C70 C69 1.3900 . ? N162 C160 1.30(3) . ? N657 H657 0.8800 . ? N657 C655 1.33(3) . ? N31 H31 0.8800 . ? N31 C29 1.40(5) . ? N14A H14A 0.8800 . ? N14A C15A 1.43(5) . ? N965 H965 0.8800 . ? N965 C966 1.56(8) . ? C548 H54D 0.9900 . ? C548 H54E 0.9900 . ? C548 C547 1.54(3) . ? C548 C549 1.54(3) . ? C56A C54A 1.43(5) . ? C15A C16A 1.3900 . ? C15A C20A 1.3900 . ? C16A H16A 0.9500 . ? C16A C17A 1.3900 . ? C17A H17A 0.9500 . ? C17A C18A 1.3900 . ? C18A H18A 0.9500 . ? C18A C19A 1.3900 . ? C19A C20A 1.3900 . ? C19A C24A 1.3900 . ? C20A N21A 1.3900 . ? N21A C22A 1.3900 . ? C22A C23A 1.3900 . ? C22A C29A 1.47(3) . ? C23A H23A 0.9500 . ? C23A C24A 1.3900 . ? C137 H13G 0.9800 . ? C137 H13H 0.9800 . ? C137 H13I 0.9800 . ? C567 N566 1.46(3) . ? C332 H332 1.0000 . ? C448 H44A 0.9900 . ? C448 H44B 0.9900 . ? C414 C415 1.3900 . ? C414 C419 1.3900 . ? C415 H415 0.9500 . ? C415 C416 1.3900 . ? C416 H416 0.9500 . ? C416 C417 1.3900 . ? C417 H417 0.9500 . ? C417 C418 1.3900 . ? C418 C419 1.3900 . ? C418 C423 1.3900 . ? C419 N420 1.3900 . ? N420 C421 1.3900 . ? C421 C422 1.3900 . ? C422 H422 0.9500 . ? C422 C423 1.3900 . ? C652 H652 0.9500 . ? C652 C651 1.3900 . ? C652 C653 1.3900 . ? C651 H651 0.9500 . ? C651 C650 1.3900 . ? C650 H650 0.9500 . ? C650 C649 1.3900 . ? C649 N654 1.3900 . ? C649 C648 1.52(3) . ? N654 C653 1.3900 . ? C653 C655 1.53(3) . ? C53B H53K 1.0000 . ? C48B H48B 1.0000 . ? C746 H746 1.0000 . ? C746 C748 1.53(3) . ? C64 C63 1.3900 . ? C64 N65 1.3900 . ? C63 H63 0.9500 . ? C63 C62 1.3900 . ? C62 H62 0.9500 . ? C62 C61 1.3900 . ? C61 H61 0.9500 . ? C61 C60 1.3900 . ? C60 N65 1.3900 . ? C61B N63B 1.36(3) . ? C38B H38A 0.9800 . ? C38B H38B 0.9800 . ? C38B H38C 0.9800 . ? C38B C37B 1.53(6) . ? C50C H50C 0.9900 . ? C50C H50D 0.9900 . ? C50C C49C 1.55(3) . ? C400 H40C 0.9900 . ? C400 H40D 0.9900 . ? C400 C401 1.57(3) . ? C163 H16C 0.9900 . ? C163 H16D 0.9900 . ? C51A H51C 0.9500 . ? C51A C50A 1.3900 . ? C51A C52A 1.3900 . ? C50A N55A 1.3900 . ? N55A C54A 1.3900 . ? C54A C53A 1.3900 . ? C53A H53L 0.9500 . ? C53A C52A 1.3900 . ? C52A H52E 0.9500 . ? N38A C39A 1.3900 . ? N38A C37A 1.3900 . ? C39A C40A 1.3900 . ? C39A C46A 1.47(3) . ? C40A H40E 0.9500 . ? C40A C41A 1.3900 . ? C41A C36A 1.3900 . ? C36A C37A 1.3900 . ? C36A C35A 1.3900 . ? C37A C32A 1.3900 . ? C32A C33A 1.3900 . ? C33A H33I 0.9500 . ? C33A C34A 1.3900 . ? C34A H34M 0.9500 . ? C34A C35A 1.3900 . ? C35A H35H 0.9500 . ? C547 H547 1.0000 . ? N566 H566 0.8800 . ? N566 C564 1.28(3) . ? C153 H15A 0.9800 . ? C153 H15C 0.9800 . ? C153 H15D 0.9800 . ? C648 H64A 0.9900 . ? C648 H64B 0.9900 . ? C49C H49E 0.9900 . ? C49C H49F 0.9900 . ? N350 H35D 0.9100 . ? N350 H35E 0.9100 . ? N350 H35F 0.9100 . ? N350 C349 1.45(3) . ? O565 C564 1.25(3) . ? C2 O3 1.21(10) . ? C135 H13J 0.9900 . ? C135 H13K 0.9900 . ? C742 H74A 0.9800 . ? C742 H74B 0.9800 . ? C742 H74C 0.9800 . ? C39B H39A 0.9800 . ? C39B H39B 0.9800 . ? C39B H39C 0.9800 . ? C39B C37B 1.53(3) . ? C37B H37B 1.0000 . ? C37B C36B 1.53(3) . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C561 H561 1.0000 . ? C561 C564 1.51(3) . ? C440 C439 1.3900 . ? C440 C435 1.3900 . ? C439 H439 0.9500 . ? C439 C438 1.3900 . ? C438 N437 1.3900 . ? N437 C436 1.3900 . ? C436 C435 1.3900 . ? C436 C431 1.3900 . ? C435 C434 1.3900 . ? C434 H434 0.9500 . ? C434 C433 1.3900 . ? C433 H433 0.9500 . ? C433 C432 1.3900 . ? C432 H432 0.9500 . ? C432 C431 1.3900 . ? C349 H34J 0.9900 . ? C349 H34K 0.9900 . ? C735 H735 1.0000 . ? C735 C736 1.53(3) . ? C736 H73F 0.9800 . ? C736 H73G 0.9800 . ? C736 H73H 0.9800 . ? C335 H33F 0.9800 . ? C335 H33G 0.9800 . ? C335 H33H 0.9800 . ? C549 H54F 0.9900 . ? C549 H54G 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S895 C894 C893 C892 173.1(14) . . . . ? S895 C894 C889 C890 -171.8(17) . . . . ? S895 C894 C889 C888 8.2(17) . . . . ? S96A C95A C90A C91A -177.6(18) . . . . ? S96A C95A C90A C89A 2.4(18) . . . . ? S224 C223 C218 C219 173.6(16) . . . . ? S224 C223 C218 C216 -6.4(16) . . . . ? S496 C495 C490 C491 178.8(15) . . . . ? S496 C495 C490 C489 -1.2(15) . . . . ? S278 C277 C276 C275 -179.7(6) . . . . ? S278 C277 C272 C273 179.7(7) . . . . ? S278 C277 C272 C271 -0.3(7) . . . . ? S523 C522 C517 C518 176(2) . . . . ? S523 C522 C517 C516 -4(2) . . . . ? S758 C757 C756 N755 -171(5) . . . . ? S758 C757 C756 C759 70(7) . . . . ? S758 C600 C602 O62 -24(5) . . . . ? S758 C600 C602 N603 154(4) . . . . ? S60B C59B C58B N57B 35(7) . . . . ? S60B C59B C58B C61B -66(6) . . . . ? S60B C1A C2A N4A -155(4) . . . . ? S60B C1A C2A O3A 25(5) . . . . ? S24B C23B C18B C19B 175.3(17) . . . . ? S24B C23B C18B C17B -4.7(17) . . . . ? S624 C623 C618 C619 179.8(9) . . . . ? S624 C623 C618 C617 -0.2(9) . . . . ? S361 C200 C201 N203 -154(4) . . . . ? S361 C200 C201 O202 28(5) . . . . ? S563 C562 C561 N560 -69(7) . . . . ? S563 C562 C561 C564 86(6) . . . . ? S563 C400 C401 O402 -17(7) . . . . ? S563 C400 C401 N403 163(4) . . . . ? S42 C41 C36 C37 -180(2) . . . . ? S42 C41 C36 C35 0(2) . . . . ? O298 S295 O296 Ca1 -62(5) . . . . ? O298 S295 C294 C289 -57.1(18) . . . . ? O298 S295 C294 C293 117.2(15) . . . . ? C245 C238 C239 C240 -174(2) . . . . ? O2B C1B C93A N92A -163(3) . . . . ? O2B C1B C93A C94A 30(5) . . . . ? C894 S895 O898 Ca00 -179(3) . . . . ? C894 C893 C892 N891 0.0 . . . . ? C894 C893 C892 C899 177(3) . . . . ? C894 C889 C888 C887 180.0 . . . . ? C893 C894 C889 C890 0.0 . . . . ? C893 C894 C889 C888 180.0 . . . . ? C893 C892 N891 C890 0.0 . . . . ? C893 C892 C899 O900 9(4) . . . . ? C893 C892 C899 N901 -166(3) . . . . ? C892 N891 C890 C889 0.0 . . . . ? C892 N891 C890 C885 180.0 . . . . ? N891 C892 C899 O900 -174(2) . . . . ? N891 C892 C899 N901 12(4) . . . . ? N891 C890 C889 C894 0.0 . . . . ? N891 C890 C889 C888 180.0 . . . . ? N891 C890 C885 C886 180.0 . . . . ? N891 C890 C885 N884 7(2) . . . . ? C890 C889 C888 C887 0.0 . . . . ? C890 C885 N884 C882 -175(3) . . . . ? C889 C894 C893 C892 0.0 . . . . ? C889 C890 C885 C886 0.0 . . . . ? C889 C890 C885 N884 -173(2) . . . . ? C889 C888 C887 C886 0.0 . . . . ? C888 C887 C886 C885 0.0 . . . . ? C887 C886 C885 C890 0.0 . . . . ? C887 C886 C885 N884 172(3) . . . . ? C886 C885 N884 C882 13(5) . . . . ? C885 C890 C889 C894 180.0 . . . . ? C885 C890 C889 C888 0.0 . . . . ? C885 N884 C882 O883 -2(5) . . . . ? C885 N884 C882 C875 176(3) . . . . ? O227 S224 C223 C222 120.4(17) . . . . ? O227 S224 C223 C218 -54(2) . . . . ? O227 S224 O226 Ca00 111(3) . . . . ? O296 S295 C294 C289 65(2) . . . . ? O296 S295 C294 C293 -120.6(18) . . . . ? N512 C513 C514 C515 -174(2) . . . . ? O931 C930 C929 N928 4(7) . . . . ? N864 C863 C862 C861 0.0 . . . . ? N864 C863 C865 N867 5(4) . . . . ? N864 C863 C865 O866 -179(3) . . . . ? N864 C859 C858 N857 16(5) . . . . ? C863 N864 C859 C860 0.0 . . . . ? C863 N864 C859 C858 -176(3) . . . . ? C863 C862 C861 C860 0.0 . . . . ? C863 C865 N867 C868 174(2) . . . . ? C862 C863 C865 N867 -176(2) . . . . ? C862 C863 C865 O866 0(5) . . . . ? C862 C861 C860 C859 0.0 . . . . ? C861 C860 C859 N864 0.0 . . . . ? C861 C860 C859 C858 176(3) . . . . ? C860 C859 C858 N857 -160(3) . . . . ? C859 N864 C863 C862 0.0 . . . . ? C859 N864 C863 C865 179(3) . . . . ? C859 C858 N857 C855 -175(4) . . . . ? O731 C730 C729 N728 14(6) . . . . ? S641 C640 C639 C638 169.2(18) . . . . ? S641 C640 C635 C636 -168(2) . . . . ? S641 C640 C635 C634 12(2) . . . . ? O425 S424 C423 C418 -171.8(17) . . . . ? O425 S424 C423 C422 -3(2) . . . . ? C504 N509 C508 C507 0.0 . . . . ? C504 N509 C508 C510 -177(3) . . . . ? C504 C503 N502 C500 173(2) . . . . ? N509 C504 C505 C506 0.0 . . . . ? N509 C504 C503 N502 -14(3) . . . . ? N509 C508 C507 C506 0.0 . . . . ? N509 C508 C510 N512 -4(4) . . . . ? N509 C508 C510 O511 174(3) . . . . ? C508 C507 C506 C505 0.0 . . . . ? C507 C508 C510 N512 180(2) . . . . ? C507 C508 C510 O511 -2(5) . . . . ? C507 C506 C505 C504 0.0 . . . . ? C505 C504 N509 C508 0.0 . . . . ? C505 C504 C503 N502 164(2) . . . . ? C228 C221 C222 C223 -172(2) . . . . ? C228 N230 C231 C232 0(4) . . . . ? C228 N230 C231 C236 -178(3) . . . . ? O27B S24B C23B C22B 121.3(19) . . . . ? O27B S24B C23B C18B -54(2) . . . . ? O46B C45B N47B C48B -18(6) . . . . ? O13A C12A N14A C15A -1(6) . . . . ? O212 C211 N213 C214 -2(8) . . . . ? S678 C677 C672 C673 -179.7(18) . . . . ? S678 C677 C672 C671 0.3(18) . . . . ? O343 C342 N344 C345 -12(5) . . . . ? O330 C329 N331 C332 -9(6) . . . . ? O330 C329 C328 N327 -11(7) . . . . ? O26B S24B C23B C22B -113.9(18) . . . . ? O26B S24B C23B C18B 70(2) . . . . ? C299 N301 C302 C303 179(5) . . . . ? C299 C292 C293 C294 -173(2) . . . . ? C204 N203 C201 C200 169(4) . . . . ? C204 N203 C201 O202 -12(5) . . . . ? C865 C863 C862 C861 -179(3) . . . . ? C865 N867 C868 C873 -174(3) . . . . ? C865 N867 C868 C869 22(4) . . . . ? O629 C628 N630 C631 15(7) . . . . ? O629 C628 C621 N620 -172(3) . . . . ? O629 C628 C621 C622 9(5) . . . . ? N112 C113 C114 C115 -178.9(11) . . . . ? O826 S824 C823 C818 -51(2) . . . . ? O826 S824 C823 C822 131.4(15) . . . . ? O826 S824 O827 Ca1 15(3) . . . . ? O29B C28B C21B N20B -175(4) . . . . ? O29B C28B C21B C22B 14(7) . . . . ? O533 C531 C530 N529 -32(9) . . . . ? O283 C282 N284 C285 -7(6) . . . . ? O896 S895 C894 C893 -126.4(19) . . . . ? O896 S895 C894 C889 46(2) . . . . ? O896 S895 O898 Ca00 73(4) . . . . ? N813 C814 C815 C816 167(2) . . . . ? N813 C814 C819 C818 -168.7(19) . . . . ? N813 C814 C819 N820 11.3(19) . . . . ? O429 C428 C421 N420 166(2) . . . . ? O429 C428 C421 C422 -19(3) . . . . ? N3B C4B C5B N10B 19(4) . . . . ? N3B C4B C5B C6B -161(3) . . . . ? N3B C1B C93A N92A -1(5) . . . . ? N3B C1B C93A C94A -168(4) . . . . ? O300 C299 N301 C302 8(7) . . . . ? O300 C299 C292 N291 163(3) . . . . ? O300 C299 C292 C293 -24(5) . . . . ? C32B N34B C35B C40B -144(4) . . . . ? C32B N34B C35B C36B 99(4) . . . . ? O528 C527 C520 N519 170(3) . . . . ? O528 C527 C520 C521 -13(5) . . . . ? O229 C228 C221 N220 160(2) . . . . ? O229 C228 C221 C222 -28(3) . . . . ? O229 C228 N230 C231 -2(5) . . . . ? N301 C299 C292 N291 -12(4) . . . . ? N301 C299 C292 C293 161(3) . . . . ? N327 C325 C319 C320 176(2) . . . . ? N327 C325 C319 N318 -6(4) . . . . ? O326 C325 C319 C320 -4(4) . . . . ? O326 C325 C319 N318 174(3) . . . . ? N220 C221 C222 C223 0.0 . . . . ? N220 C219 C214 C215 180.0 . . . . ? N220 C219 C214 N213 -8(3) . . . . ? C221 C228 N230 C231 178(3) . . . . ? C221 N220 C219 C218 0.0 . . . . ? C221 N220 C219 C214 180.0 . . . . ? C221 C222 C223 S224 -174.3(15) . . . . ? C221 C222 C223 C218 0.0 . . . . ? C222 C223 C218 C219 0.0 . . . . ? C222 C223 C218 C216 180.0 . . . . ? C223 S224 O226 Ca00 -125(3) . . . . ? C223 C218 C219 N220 0.0 . . . . ? C223 C218 C219 C214 180.0 . . . . ? C223 C218 C216 C217 180.0 . . . . ? C218 C219 C214 C215 0.0 . . . . ? C218 C219 C214 N213 172(3) . . . . ? C219 N220 C221 C228 173(2) . . . . ? C219 N220 C221 C222 0.0 . . . . ? C219 C218 C216 C217 0.0 . . . . ? C219 C214 C215 C217 0.0 . . . . ? C219 C214 N213 C211 -180(3) . . . . ? C214 C215 C217 C216 0.0 . . . . ? C215 C214 N213 C211 -8(5) . . . . ? C215 C217 C216 C218 0.0 . . . . ? C216 C218 C219 N220 180.0 . . . . ? C216 C218 C219 C214 0.0 . . . . ? O132 C131 C130 N129 -2(5) . . . . ? O226 S224 C223 C222 -11.4(19) . . . . ? O226 S224 C223 C218 174.6(16) . . . . ? O155 C154 C152 N151 28(6) . . . . ? O155 C154 C152 C153 -116(5) . . . . ? C738 N740 C741 C743 -80(4) . . . . ? C738 N740 C741 C742 167(4) . . . . ? N21 C22 C23 C24 0.0 . . . . ? N21 C22 C29 O30 160(2) . . . . ? N21 C22 C29 N31 -19(3) . . . . ? N21 C20 C15 C16 180.0 . . . . ? N21 C20 C15 N14 -4(3) . . . . ? C22 N21 C20 C19 0.0 . . . . ? C22 N21 C20 C15 180.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C22 C23 C24 S25 -172.0(17) . . . . ? C23 C22 C29 O30 -29(3) . . . . ? C23 C22 C29 N31 153(2) . . . . ? C23 C24 C19 C20 0.0 . . . . ? C23 C24 C19 C18 180.0 . . . . ? C23 C24 S25 O28 126(2) . . . . ? C23 C24 S25 O26 4(3) . . . . ? C23 C24 S25 O27 -116(2) . . . . ? C24 C19 C20 N21 0.0 . . . . ? C24 C19 C20 C15 180.0 . . . . ? C24 C19 C18 C17 180.0 . . . . ? C19 C24 S25 O28 -45(3) . . . . ? C19 C24 S25 O26 -167(2) . . . . ? C19 C24 S25 O27 72(2) . . . . ? C19 C20 C15 C16 0.0 . . . . ? C19 C20 C15 N14 176(3) . . . . ? C20 N21 C22 C23 0.0 . . . . ? C20 N21 C22 C29 171.9(18) . . . . ? C20 C19 C18 C17 0.0 . . . . ? C20 C15 C16 C17 0.0 . . . . ? C20 C15 N14 C12 177(3) . . . . ? C15 C16 C17 C18 0.0 . . . . ? C15 N14 C12 C10 177(4) . . . . ? C15 N14 C12 O13 -4(6) . . . . ? C16 C15 N14 C12 -7(6) . . . . ? C16 C17 C18 C19 0.0 . . . . ? C18 C19 C20 N21 180.0 . . . . ? C18 C19 C20 C15 0.0 . . . . ? O727 C726 C719 C720 2(4) . . . . ? O727 C726 C719 N718 178(2) . . . . ? O856 C855 N857 C858 10(7) . . . . ? O856 C855 C853 N854 176(4) . . . . ? O856 C855 C853 C852 -7(5) . . . . ? N68 C66 C64 C63 175(3) . . . . ? N68 C66 C64 N65 -6(3) . . . . ? C277 C276 C275 N274 0.0 . . . . ? C277 C276 C275 C282 -176(2) . . . . ? C277 C272 C271 C270 180.0 . . . . ? C276 C277 C272 C273 0.0 . . . . ? C276 C277 C272 C271 180.0 . . . . ? C276 C275 N274 C273 0.0 . . . . ? C276 C275 C282 O283 -12(5) . . . . ? C276 C275 C282 N284 163(2) . . . . ? C275 N274 C273 C272 0.0 . . . . ? C275 N274 C273 C268 180.0 . . . . ? C275 C282 N284 C285 177(3) . . . . ? N274 C275 C282 O283 172(3) . . . . ? N274 C275 C282 N284 -13(4) . . . . ? N274 C273 C272 C277 0.0 . . . . ? N274 C273 C272 C271 180.0 . . . . ? N274 C273 C268 C269 180.0 . . . . ? N274 C273 C268 N267 -5.5(18) . . . . ? C273 C272 C271 C270 0.0 . . . . ? C273 C268 N267 C265 -167(3) . . . . ? C272 C277 C276 C275 0.0 . . . . ? C272 C273 C268 C269 0.0 . . . . ? C272 C273 C268 N267 174.5(18) . . . . ? C272 C271 C270 C269 0.0 . . . . ? C271 C270 C269 C268 0.0 . . . . ? C270 C269 C268 C273 0.0 . . . . ? C270 C269 C268 N267 -174(2) . . . . ? C269 C268 N267 C265 8(5) . . . . ? C268 C273 C272 C277 180.0 . . . . ? C268 C273 C272 C271 0.0 . . . . ? C268 N267 C265 O266 -23(9) . . . . ? C268 N267 C265 C263 167(3) . . . . ? C926 N928 C929 C930 -179(4) . . . . ? C926 C919 C920 C921 179.4(14) . . . . ? O97A S96A C95A C94A -115(2) . . . . ? O97A S96A C95A C90A 63(3) . . . . ? O27A S25A C24A C19A 52.7(19) . . . . ? O27A S25A C24A C23A -126.8(17) . . . . ? N541 C542 C544 O545 34(6) . . . . ? N541 C542 C544 N546 -156(4) . . . . ? O412 C411 C409 N410 170(3) . . . . ? O412 C411 C409 C408 -11(4) . . . . ? N105 C106 C107 C108 0.0 . . . . ? N105 C106 C110 N112 -17(3) . . . . ? N105 C106 C110 O111 167(4) . . . . ? N105 C104 C103 N102 -12(5) . . . . ? C106 N105 C104 C109 0.0 . . . . ? C106 N105 C104 C103 -174(3) . . . . ? C106 C107 C108 C109 0.0 . . . . ? C107 C106 C110 N112 169(2) . . . . ? C107 C106 C110 O111 -7(5) . . . . ? C107 C108 C109 C104 0.0 . . . . ? C108 C109 C104 N105 0.0 . . . . ? C108 C109 C104 C103 174(4) . . . . ? C109 C104 C103 N102 174(3) . . . . ? C104 N105 C106 C107 0.0 . . . . ? C104 N105 C106 C110 -174(3) . . . . ? C104 C103 N102 C100 167(5) . . . . ? O338 C337 C332 C333 59(8) . . . . ? O338 C337 C332 N331 175(6) . . . . ? N928 C926 C919 N918 10(4) . . . . ? N928 C926 C919 C920 -169(3) . . . . ? N867 C868 C869 C870 163.9(19) . . . . ? N210 C209 C208 C207 0.0 . . . . ? N210 C209 C211 O212 171(4) . . . . ? N210 C209 C211 N213 -5(4) . . . . ? C209 N210 C205 C204 179(3) . . . . ? C209 N210 C205 C206 0.0 . . . . ? C209 C208 C207 C206 0.0 . . . . ? C209 C211 N213 C214 173(3) . . . . ? C208 C209 C211 O212 -15(6) . . . . ? C208 C209 C211 N213 170(2) . . . . ? C208 C207 C206 C205 0.0 . . . . ? C207 C206 C205 C204 -179(3) . . . . ? C207 C206 C205 N210 0.0 . . . . ? C205 C204 N203 C201 175(3) . . . . ? C205 N210 C209 C208 0.0 . . . . ? C205 N210 C209 C211 175(3) . . . . ? O825 S824 C823 C818 72(2) . . . . ? O825 S824 C823 C822 -105.7(16) . . . . ? O825 S824 O827 Ca1 -119(2) . . . . ? O26A S25A C24A C19A 172.5(18) . . . . ? O26A S25A C24A C23A -7(2) . . . . ? N353 C351 C345 N344 -7(5) . . . . ? N353 C351 C345 C346 -128(6) . . . . ? N353 C354 C356 O357 27(6) . . . . ? N353 C354 C356 N358 -151(5) . . . . ? O101 C100 N102 C103 5(12) . . . . ? O101 C100 C93 C94 -23(8) . . . . ? O101 C100 C93 N92 164(5) . . . . ? N529 C527 C520 N519 -12(6) . . . . ? N529 C527 C520 C521 164(4) . . . . ? N728 C726 C719 C720 -166(2) . . . . ? N728 C726 C719 N718 9(4) . . . . ? O666 C665 N667 C668 5(8) . . . . ? N457 C455 C453 N454 1(4) . . . . ? N457 C455 C453 C452 175(3) . . . . ? N457 C458 C459 N464 -13(4) . . . . ? N457 C458 C459 C460 171(2) . . . . ? O67 C66 C64 C63 -2(4) . . . . ? O67 C66 C64 N65 177(3) . . . . ? C157 N156 C154 O155 17(5) . . . . ? C157 N156 C154 C152 -161(4) . . . . ? N156 C157 C160 O161 63(6) . . . . ? N156 C157 C160 N162 -116(5) . . . . ? N156 C157 C163 S159 161(3) . . . . ? N156 C154 C152 N151 -153(5) . . . . ? N156 C154 C152 C153 63(5) . . . . ? C465 N467 C468 C469 4(4) . . . . ? C465 N467 C468 C473 -175(4) . . . . ? C465 C463 C462 C461 -175(3) . . . . ? N830 C831 C832 C833 176.0(19) . . . . ? N830 C831 C836 C835 -176.6(16) . . . . ? N830 C831 C836 N837 3.4(16) . . . . ? N492 C493 C494 C495 0.0 . . . . ? N492 C493 C500 N502 -15(2) . . . . ? N492 C493 C500 O501 168(3) . . . . ? N492 C491 C486 C487 180.0 . . . . ? N492 C491 C486 N485 -7(2) . . . . ? C493 N492 C491 C490 0.0 . . . . ? C493 N492 C491 C486 180.0 . . . . ? C493 C494 C495 S496 -178.9(14) . . . . ? C493 C494 C495 C490 0.0 . . . . ? C494 C493 C500 N502 160.1(18) . . . . ? C494 C493 C500 O501 -16(3) . . . . ? C494 C495 C490 C491 0.0 . . . . ? C494 C495 C490 C489 180.0 . . . . ? C495 C490 C491 N492 0.0 . . . . ? C495 C490 C491 C486 180.0 . . . . ? C495 C490 C489 C488 180.0 . . . . ? C490 C491 C486 C487 0.0 . . . . ? C490 C491 C486 N485 173(2) . . . . ? C491 N492 C493 C494 0.0 . . . . ? C491 N492 C493 C500 175.5(17) . . . . ? C491 C490 C489 C488 0.0 . . . . ? C491 C486 C487 C488 0.0 . . . . ? C491 C486 N485 C483 178(3) . . . . ? C486 C487 C488 C489 0.0 . . . . ? C486 N485 C483 C476 -173(3) . . . . ? C486 N485 C483 O484 4(5) . . . . ? C487 C486 N485 C483 -9(4) . . . . ? C487 C488 C489 C490 0.0 . . . . ? C489 C490 C491 N492 180.0 . . . . ? C489 C490 C491 C486 0.0 . . . . ? C706 C705 C704 C703 0.0 . . . . ? C706 C707 C709 N711 174(2) . . . . ? C706 C707 C709 O710 -5(4) . . . . ? C705 C706 C707 N708 0.0 . . . . ? C705 C706 C707 C709 179(2) . . . . ? C705 C704 C703 N708 0.0 . . . . ? C705 C704 C703 C702 171(3) . . . . ? C704 C703 N708 C707 0.0 . . . . ? C704 C703 C702 N701 -161(3) . . . . ? C703 N708 C707 C706 0.0 . . . . ? C703 N708 C707 C709 -179(2) . . . . ? C703 C702 N701 C699 -173(4) . . . . ? N708 C703 C702 N701 11(5) . . . . ? N708 C707 C709 N711 -7(3) . . . . ? N708 C707 C709 O710 174(3) . . . . ? C707 C706 C705 C704 0.0 . . . . ? C707 C709 N711 C712 179(3) . . . . ? O499 S496 C495 C494 -131(2) . . . . ? O499 S496 C495 C490 50(2) . . . . ? C83A N85A C86A C91A -175(2) . . . . ? C83A N85A C86A C87A 10(4) . . . . ? C83A C76A N75A C74A -176.8(17) . . . . ? N230 C228 C221 N220 -20(3) . . . . ? N230 C228 C221 C222 153(2) . . . . ? N230 C231 C232 C233 -177.9(17) . . . . ? N230 C231 C236 C235 178.0(16) . . . . ? N230 C231 C236 N237 -2.0(16) . . . . ? O802 C801 C800 S962 -38(6) . . . . ? N803 C801 C800 S962 147(4) . . . . ? N932 C933 C934 C935 -56(5) . . . . ? N932 C930 C929 N928 -166(4) . . . . ? C231 C232 C233 C234 0.0 . . . . ? C231 C236 N237 C238 180.0 . . . . ? C232 C231 C236 C235 0.0 . . . . ? C232 C231 C236 N237 180.0 . . . . ? C232 C233 C234 C235 0.0 . . . . ? C233 C234 C235 C236 0.0 . . . . ? C233 C234 C235 C240 180.0 . . . . ? C234 C235 C236 C231 0.0 . . . . ? C234 C235 C236 N237 180.0 . . . . ? C234 C235 C240 C239 180.0 . . . . ? C234 C235 C240 S241 0.6(8) . . . . ? C235 C236 N237 C238 0.0 . . . . ? C236 C231 C232 C233 0.0 . . . . ? C236 C235 C240 C239 0.0 . . . . ? C236 C235 C240 S241 -179.4(8) . . . . ? C236 N237 C238 C245 174(2) . . . . ? C236 N237 C238 C239 0.0 . . . . ? N237 C238 C239 C240 0.0 . . . . ? C238 C245 N247 C248 -175(3) . . . . ? C238 C239 C240 C235 0.0 . . . . ? C238 C239 C240 S241 179.4(7) . . . . ? C240 C235 C236 C231 180.0 . . . . ? C240 C235 C236 N237 0.0 . . . . ? C211 C209 C208 C207 -175(3) . . . . ? N85A C83A C76A C77A -158(2) . . . . ? N85A C83A C76A N75A 18(3) . . . . ? N85A C86A C87A C88A 174(2) . . . . ? N732 C730 C729 N728 -159(4) . . . . ? O43 S42 C41 C40 125(2) . . . . ? O43 S42 C41 C36 -55(3) . . . . ? O466 C465 N467 C468 -9(7) . . . . ? O466 C465 C463 N464 165(3) . . . . ? O466 C465 C463 C462 -20(5) . . . . ? O225 S224 C223 C222 -134.1(17) . . . . ? O225 S224 C223 C218 52(2) . . . . ? O225 S224 O226 Ca00 -3(4) . . . . ? O554 C553 C547 N546 26(4) . . . . ? O554 C553 C547 C548 -95(4) . . . . ? O744 C743 C741 N740 14(6) . . . . ? O744 C743 C741 C742 123(5) . . . . ? O744 C743 N745 C746 -3(7) . . . . ? N761 C759 C756 N755 127(5) . . . . ? N761 C759 C756 C757 -101(6) . . . . ? C455 N457 C458 C459 -180(3) . . . . ? C455 C453 C452 C451 -174(3) . . . . ? O28A S25A C24A C19A -64(2) . . . . ? O28A S25A C24A C23A 116.4(19) . . . . ? C534 N532 C531 O533 2(10) . . . . ? C534 N532 C531 C530 179(4) . . . . ? C534 C535 C536 C538 75(6) . . . . ? C534 C535 C536 C537 -156(5) . . . . ? O910 C909 C907 N908 178(3) . . . . ? O910 C909 C907 C906 5(5) . . . . ? O910 C909 N911 C912 13(7) . . . . ? N467 C465 C463 N464 -12(5) . . . . ? N467 C465 C463 C462 164(3) . . . . ? N467 C468 C469 C470 -179.1(12) . . . . ? N467 C468 C473 C472 179.2(11) . . . . ? N467 C468 C473 N475 -0.8(11) . . . . ? C831 N830 C828 C821 178(2) . . . . ? C831 N830 C828 O829 0(4) . . . . ? C831 C832 C833 C834 0.0 . . . . ? C831 C836 N837 C838 180.0 . . . . ? C832 C831 C836 C835 0.0 . . . . ? C832 C831 C836 N837 180.0 . . . . ? C832 C833 C834 C835 0.0 . . . . ? C833 C834 C835 C836 0.0 . . . . ? C833 C834 C835 C840 180.0 . . . . ? C834 C835 C836 C831 0.0 . . . . ? C834 C835 C836 N837 180.0 . . . . ? C834 C835 C840 S841 4.2(19) . . . . ? C834 C835 C840 C839 180.0 . . . . ? C835 C836 N837 C838 0.0 . . . . ? C836 C831 C832 C833 0.0 . . . . ? C836 C835 C840 S841 -175.8(19) . . . . ? C836 C835 C840 C839 0.0 . . . . ? C836 N837 C838 C839 0.0 . . . . ? C836 N837 C838 C845 -165(4) . . . . ? N837 C838 C839 C840 0.0 . . . . ? N837 C838 C845 O846 -167(6) . . . . ? N837 C838 C845 N847 14(7) . . . . ? C838 C839 C840 S841 176.0(18) . . . . ? C838 C839 C840 C835 0.0 . . . . ? C839 C838 C845 O846 28(9) . . . . ? C839 C838 C845 N847 -151(5) . . . . ? C840 C835 C836 C831 180.0 . . . . ? C840 C835 C836 N837 0.0 . . . . ? N38 C39 C40 C41 0.0 . . . . ? N38 C39 C46 N48 -21(3) . . . . ? N38 C39 C46 O47 159(2) . . . . ? N38 C37 C32 C33 180.0 . . . . ? N38 C37 C32 N31 -10(2) . . . . ? C39 N38 C37 C36 0.0 . . . . ? C39 N38 C37 C32 180.0 . . . . ? C39 C40 C41 S42 180(2) . . . . ? C39 C40 C41 C36 0.0 . . . . ? C40 C39 C46 N48 155(3) . . . . ? C40 C39 C46 O47 -25(3) . . . . ? C40 C41 C36 C37 0.0 . . . . ? C40 C41 C36 C35 180.0 . . . . ? C41 C36 C37 N38 0.0 . . . . ? C41 C36 C37 C32 180.0 . . . . ? C41 C36 C35 C34 180.0 . . . . ? C36 C37 C32 C33 0.0 . . . . ? C36 C37 C32 N31 170(2) . . . . ? C37 N38 C39 C40 0.0 . . . . ? C37 N38 C39 C46 176.4(18) . . . . ? C37 C36 C35 C34 0.0 . . . . ? C37 C32 C33 C34 0.0 . . . . ? C37 C32 N31 C29 -177(3) . . . . ? C32 C33 C34 C35 0.0 . . . . ? C32 N31 C29 C22 178(3) . . . . ? C32 N31 C29 O30 1(5) . . . . ? C33 C32 N31 C29 -8(4) . . . . ? C33 C34 C35 C36 0.0 . . . . ? C35 C36 C37 N38 180.0 . . . . ? C35 C36 C37 C32 0.0 . . . . ? C154 C152 N151 C149 143(4) . . . . ? C503 C504 N509 C508 177(2) . . . . ? C503 C504 C505 C506 -178(2) . . . . ? C503 N502 C500 C493 -178(3) . . . . ? C503 N502 C500 O501 -2(5) . . . . ? N68A C69A C74A C73A -175.3(17) . . . . ? N68A C69A C74A N75A 4.7(17) . . . . ? C539 N541 C542 C543 -155(4) . . . . ? C539 N541 C542 C544 84(6) . . . . ? C539 C534 N532 C531 131(6) . . . . ? C539 C534 C535 C536 -177(4) . . . . ? C709 N711 C712 C717 -156(3) . . . . ? C709 N711 C712 C713 31(4) . . . . ? C49 N48 C46 C39 -177(3) . . . . ? C49 N48 C46 O47 3(5) . . . . ? C49 C50 N55 C54 -171(2) . . . . ? N52B C50B C48B C49B -99(6) . . . . ? N52B C50B C48B N47B 134(5) . . . . ? O898 S895 C894 C893 120.7(18) . . . . ? O898 S895 C894 C889 -67(2) . . . . ? N339 C340 C342 O343 19(5) . . . . ? N339 C340 C342 N344 -162(5) . . . . ? N339 C337 C332 C333 -126(5) . . . . ? N339 C337 C332 N331 -11(6) . . . . ? C282 C275 N274 C273 176(2) . . . . ? O57A C56A C54A N55A -177(3) . . . . ? O57A C56A C54A C53A -3(4) . . . . ? O45 S42 C41 C40 -7(3) . . . . ? O45 S42 C41 C36 172(2) . . . . ? N30B C28B C21B N20B -3(7) . . . . ? N30B C28B C21B C22B -174(4) . . . . ? O482 S479 C478 C472 -70(2) . . . . ? O482 S479 C478 C477 110(2) . . . . ? O844 S841 C840 C835 44(3) . . . . ? O844 S841 C840 C839 -132(2) . . . . ? C4B N3B C1B O2B -19(9) . . . . ? C4B N3B C1B C93A -180(5) . . . . ? N430 C428 C421 N420 -16(2) . . . . ? N430 C428 C421 C422 159.1(18) . . . . ? O843 S841 C840 C835 -77(2) . . . . ? O843 S841 C840 C839 107(2) . . . . ? C303 N308 C307 C306 0.0 . . . . ? C303 N308 C307 C309 -180(3) . . . . ? N308 C303 C304 C305 0.0 . . . . ? N308 C303 C302 N301 -28(5) . . . . ? N308 C307 C306 C305 0.0 . . . . ? N308 C307 C309 O310 174(3) . . . . ? N308 C307 C309 N311 -4(3) . . . . ? C307 C306 C305 C304 0.0 . . . . ? C307 C309 N311 C312 179(3) . . . . ? C306 C307 C309 O310 -5(4) . . . . ? C306 C307 C309 N311 177(3) . . . . ? C306 C305 C304 C303 0.0 . . . . ? C304 C303 N308 C307 0.0 . . . . ? C304 C303 C302 N301 163(3) . . . . ? O99A S96A C95A C94A 4(2) . . . . ? O99A S96A C95A C90A -178.4(18) . . . . ? C152 N151 C149 O150 -13(6) . . . . ? C152 N151 C149 C147 163(4) . . . . ? C309 C307 C306 C305 180(3) . . . . ? C309 N311 C312 C313 -29(4) . . . . ? C309 N311 C312 C317 163(3) . . . . ? C855 C853 C852 C851 -177(3) . . . . ? N85 C83 C76 C77 157(2) . . . . ? N85 C83 C76 N75 -19(3) . . . . ? N85 C86 C91 C90 -178(2) . . . . ? N85 C86 C91 N92 2(2) . . . . ? O84A C83A N85A C86A 4(5) . . . . ? O84A C83A C76A C77A 16(3) . . . . ? O84A C83A C76A N75A -168(3) . . . . ? C902 N901 C899 C892 170(3) . . . . ? C902 N901 C899 O900 -4(6) . . . . ? O964 C963 N965 C966 43(20) . . . . ? N31A C32A C33A C34A 173(3) . . . . ? N857 C855 C853 N854 7(5) . . . . ? N857 C855 C853 C852 -176(3) . . . . ? C759 N761 C762 C763 171(6) . . . . ? C351 N353 C354 C356 117(5) . . . . ? C351 N353 C354 C355 -123(5) . . . . ? C351 C345 N344 C342 136(3) . . . . ? C351 C345 C346 C347 -170(6) . . . . ? C628 N630 C631 C636 175(4) . . . . ? C628 N630 C631 C632 3(5) . . . . ? C628 C621 C622 C623 179(2) . . . . ? C726 N728 C729 C730 180(3) . . . . ? C726 C719 N718 C717 -176(2) . . . . ? C702 C703 N708 C707 -172(3) . . . . ? C702 N701 C699 C692 180(4) . . . . ? C702 N701 C699 O700 8(9) . . . . ? N532 C534 C539 N541 -49(6) . . . . ? N532 C534 C539 O540 134(6) . . . . ? N532 C534 C535 C536 57(6) . . . . ? N532 C531 C530 N529 151(6) . . . . ? C938 C933 C934 C935 -172(3) . . . . ? C938 N940 C941 C942 139(4) . . . . ? C938 N940 C941 C943 -98(4) . . . . ? C354 N353 C351 O352 2(6) . . . . ? C354 N353 C351 C345 179(4) . . . . ? C285 C286 C287 C288 0.0 . . . . ? C285 C290 N291 C292 180.0 . . . . ? C286 C285 C290 C289 0.0 . . . . ? C286 C285 C290 N291 180.0 . . . . ? C286 C285 N284 C282 -4(4) . . . . ? C286 C287 C288 C289 0.0 . . . . ? C287 C288 C289 C290 0.0 . . . . ? C287 C288 C289 C294 180.0 . . . . ? C288 C289 C290 C285 0.0 . . . . ? C288 C289 C290 N291 180.0 . . . . ? C288 C289 C294 S295 -5.9(14) . . . . ? C288 C289 C294 C293 180.0 . . . . ? C289 C290 N291 C292 0.0 . . . . ? C290 C285 C286 C287 0.0 . . . . ? C290 C285 N284 C282 179(3) . . . . ? C290 C289 C294 S295 174.1(14) . . . . ? C290 C289 C294 C293 0.0 . . . . ? C290 N291 C292 C299 173(2) . . . . ? C290 N291 C292 C293 0.0 . . . . ? N291 C292 C293 C294 0.0 . . . . ? C292 C299 N301 C302 -177(5) . . . . ? C292 C293 C294 S295 -174.5(13) . . . . ? C292 C293 C294 C289 0.0 . . . . ? C294 S295 O296 Ca1 179(3) . . . . ? C294 C289 C290 C285 180.0 . . . . ? C294 C289 C290 N291 0.0 . . . . ? C933 N932 C930 O931 18(8) . . . . ? C933 N932 C930 C929 -172(4) . . . . ? C933 C938 N940 C941 180(3) . . . . ? O33B C32B C31B N30B 16(6) . . . . ? O33B C32B N34B C35B 24(7) . . . . ? C134 C139 N141 C142 -177(5) . . . . ? C134 N133 C131 O132 -6(6) . . . . ? C134 N133 C131 C130 172(4) . . . . ? C535 C534 C539 N541 -171(4) . . . . ? C535 C534 C539 O540 12(9) . . . . ? C535 C534 N532 C531 -108(6) . . . . ? N58A C56A C54A N55A 3(4) . . . . ? N58A C56A C54A C53A 178(2) . . . . ? O279 S278 C277 C276 -119(2) . . . . ? O279 S278 C277 C272 61(2) . . . . ? O958 C957 C955 N954 -30(5) . . . . ? O958 C957 C955 C956 85(4) . . . . ? O25B S24B C23B C22B -12(2) . . . . ? O25B S24B C23B C18B 172.8(19) . . . . ? O98A S96A C95A C94A 118(2) . . . . ? O98A S96A C95A C90A -64(2) . . . . ? C960 C963 N965 C966 -161(5) . . . . ? C960 N959 C957 O958 12(6) . . . . ? C960 N959 C957 C955 -171(4) . . . . ? C662 C661 C660 C659 0.0 . . . . ? C662 C663 C665 O666 8(7) . . . . ? C662 C663 C665 N667 178(3) . . . . ? C661 C662 C663 N664 0.0 . . . . ? C661 C662 C663 C665 174(3) . . . . ? C661 C660 C659 N664 0.0 . . . . ? C661 C660 C659 C658 179(2) . . . . ? C660 C659 N664 C663 0.0 . . . . ? C660 C659 C658 N657 -138(3) . . . . ? C659 N664 C663 C662 0.0 . . . . ? C659 N664 C663 C665 -174(3) . . . . ? C659 C658 N657 C655 175(3) . . . . ? N664 C659 C658 N657 41(4) . . . . ? N664 C663 C665 O666 -178(5) . . . . ? N664 C663 C665 N667 -8(5) . . . . ? C663 C662 C661 C660 0.0 . . . . ? C663 C665 N667 C668 -167(3) . . . . ? C1B N3B C4B C5B -163(5) . . . . ? C1B C93A C94A C95A 166(3) . . . . ? C807 C806 C805 N810 0.0 . . . . ? C807 C806 C805 C804 -179(3) . . . . ? C806 C807 C808 C809 0.0 . . . . ? C806 C805 N810 C809 0.0 . . . . ? C806 C805 C804 N803 -145(3) . . . . ? C805 N810 C809 C808 0.0 . . . . ? C805 N810 C809 C811 175(3) . . . . ? N810 C805 C804 N803 36(4) . . . . ? N810 C809 C808 C807 0.0 . . . . ? N810 C809 C811 O812 -177(3) . . . . ? N810 C809 C811 N813 10(5) . . . . ? C808 C807 C806 C805 0.0 . . . . ? C808 C809 C811 O812 -2(5) . . . . ? C808 C809 C811 N813 -176(3) . . . . ? C10A C9A C8A C7A 0.0 . . . . ? C10A C12A N14A C15A -178(3) . . . . ? C9A C10A N11A C6A 0.0 . . . . ? C9A C10A C12A O13A 13(4) . . . . ? C9A C10A C12A N14A -169(3) . . . . ? C9A C8A C7A C6A 0.0 . . . . ? C8A C7A C6A N11A 0.0 . . . . ? C8A C7A C6A C5A 179(3) . . . . ? C7A C6A N11A C10A 0.0 . . . . ? C7A C6A C5A N4A -162(4) . . . . ? N11A C10A C9A C8A 0.0 . . . . ? N11A C10A C12A O13A -166(3) . . . . ? N11A C10A C12A N14A 11(3) . . . . ? N11A C6A C5A N4A 18(5) . . . . ? C329 N331 C332 C337 121(5) . . . . ? C329 N331 C332 C333 -113(5) . . . . ? O44 S42 C41 C40 -131(2) . . . . ? O44 S42 C41 C36 49(3) . . . . ? C31B C32B N34B C35B -169(3) . . . . ? C31B N30B C28B O29B -7(9) . . . . ? C31B N30B C28B C21B -178(4) . . . . ? C43B C45B N47B C48B 160(5) . . . . ? C43B N42B C40B O41B 11(8) . . . . ? C43B N42B C40B C35B 174(4) . . . . ? O644 S641 C640 C639 121(3) . . . . ? O644 S641 C640 C635 -71(3) . . . . ? N555 C556 C558 N560 -152(6) . . . . ? N555 C556 C558 O559 33(9) . . . . ? N555 C553 C547 N546 -151(4) . . . . ? N555 C553 C547 C548 87(4) . . . . ? O923 S922 C921 C920 -124(3) . . . . ? O923 S922 C921 C916 56(3) . . . . ? N358 C359 C360 S361 176(3) . . . . ? N358 C359 C362 N364 -98(6) . . . . ? N358 C359 C362 O363 79(5) . . . . ? N560 C561 C564 N566 -130(6) . . . . ? N560 C561 C564 O565 48(8) . . . . ? O446 C445 N447 C448 -25(15) . . . . ? O446 C445 C438 C439 -3(3) . . . . ? O446 C445 C438 N437 178(3) . . . . ? O866 C865 N867 C868 -2(5) . . . . ? C340 N339 C337 O338 -6(10) . . . . ? C340 N339 C337 C332 -180(5) . . . . ? C340 C342 N344 C345 169(4) . . . . ? C458 N457 C455 O456 -14(6) . . . . ? C458 N457 C455 C453 166(3) . . . . ? C45B C43B N42B C40B -78(6) . . . . ? C45B N47B C48B C50B -51(6) . . . . ? C45B N47B C48B C49B 173(5) . . . . ? N951 C950 C949 C948 60(7) . . . . ? C743 N745 C746 C747 116(6) . . . . ? C743 N745 C746 C748 -124(5) . . . . ? C801 N803 C804 C805 -171(4) . . . . ? C762 N761 C759 C756 -157(7) . . . . ? C762 N761 C759 O760 21(8) . . . . ? C762 C763 O765 Ca0A -99(4) . . . . ? C12A C10A C9A C8A -180(3) . . . . ? C12A C10A N11A C6A 180(3) . . . . ? C12A N14A C15A C16A 11(5) . . . . ? C12A N14A C15A C20A -174(3) . . . . ? C10 C9 C8 C7 0.0 . . . . ? C9 C10 N11 C6 0.0 . . . . ? C9 C10 C12 O13 -3(5) . . . . ? C9 C10 C12 N14 176(3) . . . . ? C9 C8 C7 C6 0.0 . . . . ? C8 C7 C6 N11 0.0 . . . . ? C8 C7 C6 C5 -179(4) . . . . ? C7 C6 N11 C10 0.0 . . . . ? C7 C6 C5 N4 157(3) . . . . ? N11 C10 C9 C8 0.0 . . . . ? N11 C10 C12 O13 171(3) . . . . ? N11 C10 C12 N14 -10(3) . . . . ? N11 C6 C5 N4 -22(5) . . . . ? N92A C93A C94A C95A 0.0 . . . . ? N92A C91A C86A N85A 5.0(19) . . . . ? N92A C91A C86A C87A 180.0 . . . . ? C93A N92A C91A C90A 0.0 . . . . ? C93A N92A C91A C86A 180.0 . . . . ? C93A C94A C95A S96A 177.8(17) . . . . ? C93A C94A C95A C90A 0.0 . . . . ? C94A C95A C90A C91A 0.0 . . . . ? C94A C95A C90A C89A 180.0 . . . . ? C95A C90A C91A N92A 0.0 . . . . ? C95A C90A C91A C86A 180.0 . . . . ? C95A C90A C89A C88A 180.0 . . . . ? C90A C91A C86A N85A -175.0(19) . . . . ? C90A C91A C86A C87A 0.0 . . . . ? C91A N92A C93A C1B -168(2) . . . . ? C91A N92A C93A C94A 0.0 . . . . ? C91A C90A C89A C88A 0.0 . . . . ? C91A C86A C87A C88A 0.0 . . . . ? C86A C87A C88A C89A 0.0 . . . . ? C87A C88A C89A C90A 0.0 . . . . ? C89A C90A C91A N92A 180.0 . . . . ? C89A C90A C91A C86A 0.0 . . . . ? O681 S678 C677 C676 118(2) . . . . ? O681 S678 C677 C672 -63(3) . . . . ? C356 N358 C359 C360 -160(4) . . . . ? C356 N358 C359 C362 79(5) . . . . ? C542 N541 C539 C534 171(4) . . . . ? C542 N541 C539 O540 -11(8) . . . . ? O679 S678 C677 C676 -2(4) . . . . ? O679 S678 C677 C672 178(4) . . . . ? O297 S295 O296 Ca1 61(5) . . . . ? O297 S295 C294 C289 -171.0(14) . . . . ? O297 S295 C294 C293 3.3(17) . . . . ? C730 N732 C733 C738 -118(5) . . . . ? C730 N732 C733 C734 121(5) . . . . ? C138 C136 C135 C134 -170(5) . . . . ? C51C C50C C49C C49B 115(8) . . . . ? C59B S60B C1A C2A -178(4) . . . . ? C59B C58B C61B O62B 75(10) . . . . ? C59B C58B C61B N63B -93(9) . . . . ? C937 C935 C934 C933 174(4) . . . . ? N151 C149 C147 N146 48(7) . . . . ? N151 C149 C147 C148 -116(6) . . . . ? C947 C948 C949 C950 -164(5) . . . . ? C947 C946 C952 N954 119(6) . . . . ? C947 C946 C952 O953 -58(5) . . . . ? C947 C946 N945 C943 103(6) . . . . ? N57B C55B C53B N52B 162(6) . . . . ? N57B C55B C53B C54B -88(7) . . . . ? N57B C58B C61B O62B -25(11) . . . . ? N57B C58B C61B N63B 168(8) . . . . ? C139 C134 N133 C131 107(6) . . . . ? C139 C134 C135 C136 173(5) . . . . ? C139 N141 C142 C143 -162(6) . . . . ? C139 N141 C142 C144 70(7) . . . . ? C359 N358 C356 O357 13(6) . . . . ? C359 N358 C356 C354 -170(4) . . . . ? C248 C249 N254 C253 176(3) . . . . ? C250 C249 N254 C253 0.0 . . . . ? C249 C248 N247 C245 179(3) . . . . ? C249 C250 C251 C252 0.0 . . . . ? C249 N254 C253 C252 0.0 . . . . ? C249 N254 C253 C255 175(3) . . . . ? N254 C253 C252 C251 0.0 . . . . ? N254 C253 C255 O256 178(2) . . . . ? N254 C253 C255 N257 0(4) . . . . ? C253 C252 C251 C250 0.0 . . . . ? C252 C253 C255 O256 -6(4) . . . . ? C252 C253 C255 N257 175(2) . . . . ? C251 C250 C249 C248 -176(3) . . . . ? C251 C250 C249 N254 0.0 . . . . ? C752 C751 C754 N755 -101(9) . . . . ? C752 C751 C754 O753 86(8) . . . . ? C428 N430 C431 C436 175.2(18) . . . . ? C428 N430 C431 C432 -4(3) . . . . ? C428 C421 C422 C423 -174(2) . . . . ? N464 C463 C462 C461 0.0 . . . . ? C463 C465 N467 C468 167(3) . . . . ? C463 N464 C459 C458 -177(2) . . . . ? C463 N464 C459 C460 0.0 . . . . ? C463 C462 C461 C460 0.0 . . . . ? C462 C461 C460 C459 0.0 . . . . ? C461 C460 C459 C458 176(3) . . . . ? C461 C460 C459 N464 0.0 . . . . ? C459 N464 C463 C465 176(3) . . . . ? C459 N464 C463 C462 0.0 . . . . ? O897 S895 C894 C893 3(2) . . . . ? O897 S895 C894 C889 175.2(18) . . . . ? O897 S895 O898 Ca00 -63(4) . . . . ? C848 C849 N854 C853 -179(3) . . . . ? C848 N847 C845 C838 -166(5) . . . . ? C848 N847 C845 O846 15(14) . . . . ? O310 C309 N311 C312 1(5) . . . . ? N213 C214 C215 C217 -172(3) . . . . ? N701 C699 C692 C693 -158(3) . . . . ? N701 C699 C692 N691 15(5) . . . . ? C527 N529 C530 C531 -156(6) . . . . ? C527 C520 C521 C522 -177(3) . . . . ? N13B C14B C15B C16B 177(3) . . . . ? C28B N30B C31B C32B 169(5) . . . . ? C28B C21B C22B C23B 171(4) . . . . ? N20B C21B C22B C23B 0.0 . . . . ? N20B C19B C14B N13B 3(2) . . . . ? N20B C19B C14B C15B 180.0 . . . . ? C21B N20B C19B C18B 0.0 . . . . ? C21B N20B C19B C14B 180.0 . . . . ? C21B C22B C23B S24B -175.9(15) . . . . ? C21B C22B C23B C18B 0.0 . . . . ? C22B C23B C18B C19B 0.0 . . . . ? C22B C23B C18B C17B 180.0 . . . . ? C23B C18B C19B N20B 0.0 . . . . ? C23B C18B C19B C14B 180.0 . . . . ? C23B C18B C17B C16B 180.0 . . . . ? C18B C19B C14B N13B -177(2) . . . . ? C18B C19B C14B C15B 0.0 . . . . ? C19B N20B C21B C28B -171(3) . . . . ? C19B N20B C21B C22B 0.0 . . . . ? C19B C18B C17B C16B 0.0 . . . . ? C19B C14B C15B C16B 0.0 . . . . ? C14B N13B C11B O12B -2(7) . . . . ? C14B N13B C11B C9B -163(4) . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C17B C18B C19B N20B 180.0 . . . . ? C17B C18B C19B C14B 0.0 . . . . ? S922 C921 C916 C917 -179.8(4) . . . . ? S922 C921 C916 C915 0.2(4) . . . . ? O927 C926 N928 C929 8(6) . . . . ? O927 C926 C919 N918 -175(3) . . . . ? O927 C926 C919 C920 5(4) . . . . ? C255 N257 C258 C259 -177(3) . . . . ? C255 C253 C252 C251 -175(3) . . . . ? C814 N813 C811 O812 6(7) . . . . ? C814 N813 C811 C809 180(3) . . . . ? C814 C815 C816 C817 0.0 . . . . ? C814 C819 N820 C821 180.0 . . . . ? C815 C814 C819 C818 0.0 . . . . ? C815 C814 C819 N820 180.0 . . . . ? C815 C816 C817 C818 0.0 . . . . ? C816 C817 C818 C819 0.0 . . . . ? C816 C817 C818 C823 180.0 . . . . ? C817 C818 C819 C814 0.0 . . . . ? C817 C818 C819 N820 180.0 . . . . ? C817 C818 C823 S824 2.6(18) . . . . ? C817 C818 C823 C822 180.0 . . . . ? C818 C819 N820 C821 0.0 . . . . ? C819 C814 C815 C816 0.0 . . . . ? C819 C818 C823 S824 -177.4(18) . . . . ? C819 C818 C823 C822 0.0 . . . . ? C819 N820 C821 C822 0.0 . . . . ? C819 N820 C821 C828 -178.6(17) . . . . ? N820 C821 C822 C823 0.0 . . . . ? N820 C821 C828 N830 28(2) . . . . ? N820 C821 C828 O829 -153(3) . . . . ? C821 C822 C823 S824 177.9(15) . . . . ? C821 C822 C823 C818 0.0 . . . . ? C822 C821 C828 N830 -151(2) . . . . ? C822 C821 C828 O829 28(4) . . . . ? C823 S824 O827 Ca1 128(2) . . . . ? C823 C818 C819 C814 180.0 . . . . ? C823 C818 C819 N820 0.0 . . . . ? N413 C411 C409 N410 -9(3) . . . . ? N413 C411 C409 C408 170(2) . . . . ? N413 C414 C415 C416 -174(2) . . . . ? N413 C414 C419 C418 174(2) . . . . ? N413 C414 C419 N420 -6(2) . . . . ? C55B N57B C58B C59B -174(6) . . . . ? C55B N57B C58B C61B -73(8) . . . . ? O56B C55B C53B N52B -11(8) . . . . ? O56B C55B C53B C54B 99(7) . . . . ? O352 C351 C345 N344 170(5) . . . . ? O352 C351 C345 C346 50(6) . . . . ? C200 S361 C360 C359 -72(5) . . . . ? C757 S758 C600 C602 70(4) . . . . ? N247 C245 C238 N237 -18(4) . . . . ? N247 C245 C238 C239 156(2) . . . . ? N247 C248 C249 C250 163(2) . . . . ? N247 C248 C249 N254 -13(4) . . . . ? O481 S479 C478 C472 172(4) . . . . ? O481 S479 C478 C477 -8(4) . . . . ? N613 C611 C607 N606 10(5) . . . . ? N613 C611 C607 C608 -168(3) . . . . ? N613 C614 C615 C616 167(2) . . . . ? S722 C721 C720 C719 175.1(19) . . . . ? S722 C721 C716 C717 -174(2) . . . . ? S722 C721 C716 C715 6(2) . . . . ? O723 S722 C721 C720 0(3) . . . . ? O723 S722 C721 C716 175(2) . . . . ? O724 S722 C721 C720 -116(2) . . . . ? O724 S722 C721 C716 58(3) . . . . ? S79A C78A C77A C76A -179.8(7) . . . . ? O81A S79A C78A C73A -76(2) . . . . ? O81A S79A C78A C77A 104(2) . . . . ? O82A S79A C78A C73A 160(2) . . . . ? O82A S79A C78A C77A -21(2) . . . . ? C325 N327 C328 C329 178(4) . . . . ? C325 C319 N318 C317 -178(2) . . . . ? N48 C49 C50 C51 168(2) . . . . ? N48 C49 C50 N55 -23(4) . . . . ? C56 C54 C53 C52 177(2) . . . . ? S79 C78 C77 C76 -170(2) . . . . ? S79 C78 C73 C74 169(2) . . . . ? S79 C78 C73 C72 -11(2) . . . . ? O57 C56 N58 C59 -12(6) . . . . ? O57 C56 C54 N55 179(3) . . . . ? O57 C56 C54 C53 2(3) . . . . ? C110 N112 C113 C118 171(3) . . . . ? C110 N112 C113 C114 -10(3) . . . . ? C110 C106 C107 C108 174(3) . . . . ? C930 N932 C933 C938 -132(5) . . . . ? C930 N932 C933 C934 117(5) . . . . ? O880 S878 C877 C876 -95(3) . . . . ? O880 S878 C877 C872 77(3) . . . . ? S878 C877 C872 C873 -171.6(18) . . . . ? S878 C877 C872 C871 8.4(18) . . . . ? S159 C1 C2 N4 -172(3) . . . . ? S159 C1 C2 O3 13(10) . . . . ? N750 C751 C754 N755 142(8) . . . . ? N750 C751 C754 O753 -31(9) . . . . ? C751 N750 C748 O749 28(6) . . . . ? C751 N750 C748 C746 -154(5) . . . . ? C144 N146 C147 C149 114(10) . . . . ? C144 N146 C147 C148 -86(14) . . . . ? O150 C149 C147 N146 -135(7) . . . . ? O150 C149 C147 C148 61(7) . . . . ? C551 C550 C549 C548 174(5) . . . . ? C936 C935 C934 C933 -79(5) . . . . ? C355 C354 C356 O357 -100(5) . . . . ? C355 C354 C356 N358 82(5) . . . . ? N311 C312 C317 C316 169(2) . . . . ? N311 C312 C317 N318 -11(2) . . . . ? N146 C144 C142 C143 67(7) . . . . ? N146 C144 C142 N141 -165(5) . . . . ? N133 C134 C139 O140 -178(7) . . . . ? N133 C134 C139 N141 -3(9) . . . . ? N133 C134 C135 C136 35(7) . . . . ? N133 C131 C130 N129 180(4) . . . . ? C131 C130 N129 C127 -180(3) . . . . ? C130 N129 C127 C120 174(4) . . . . ? C130 N129 C127 O128 -6(6) . . . . ? N552 C551 C550 C549 -174(5) . . . . ? N34B C32B C31B N30B -151(4) . . . . ? N34B C35B C40B O41B -152(4) . . . . ? N34B C35B C40B N42B 43(5) . . . . ? N34B C35B C36B C37B -61(4) . . . . ? C315 C314 C313 C312 0.0 . . . . ? C315 C316 C2B C320 180.0 . . . . ? C315 C316 C2B S321 4(2) . . . . ? C314 C315 C316 C317 0.0 . . . . ? C314 C315 C316 C2B 180.0 . . . . ? C314 C313 C312 N311 -168(3) . . . . ? C314 C313 C312 C317 0.0 . . . . ? C313 C312 C317 C316 0.0 . . . . ? C313 C312 C317 N318 180.0 . . . . ? C312 C317 C316 C315 0.0 . . . . ? C312 C317 C316 C2B 180.0 . . . . ? C312 C317 N318 C319 180.0 . . . . ? C317 C316 C2B C320 0.0 . . . . ? C317 C316 C2B S321 -176(2) . . . . ? C316 C315 C314 C313 0.0 . . . . ? C316 C317 N318 C319 0.0 . . . . ? C316 C2B C320 C319 0.0 . . . . ? C316 C2B S321 O322 179(2) . . . . ? C316 C2B S321 O323 56(2) . . . . ? C316 C2B S321 O324 -59(2) . . . . ? C2B C320 C319 C325 178(2) . . . . ? C2B C320 C319 N318 0.0 . . . . ? C320 C2B S321 O322 3(2) . . . . ? C320 C2B S321 O323 -120(2) . . . . ? C320 C2B S321 O324 124.6(19) . . . . ? C320 C319 N318 C317 0.0 . . . . ? N318 C317 C316 C315 180.0 . . . . ? N318 C317 C316 C2B 0.0 . . . . ? O145 C144 N146 C147 -36(13) . . . . ? O145 C144 C142 C143 -102(7) . . . . ? O145 C144 C142 N141 26(8) . . . . ? C1A S60B C59B C58B -161(6) . . . . ? C500 C493 C494 C495 -175.5(17) . . . . ? N874 C875 C876 C877 0.0 . . . . ? N874 C875 C882 O883 -167(2) . . . . ? N874 C875 C882 N884 15(3) . . . . ? N874 C873 C868 N867 14.5(17) . . . . ? N874 C873 C868 C869 180.0 . . . . ? C875 N874 C873 C872 0.0 . . . . ? C875 N874 C873 C868 180.0 . . . . ? C875 C876 C877 S878 172.1(17) . . . . ? C875 C876 C877 C872 0.0 . . . . ? C876 C875 C882 O883 20(3) . . . . ? C876 C875 C882 N884 -159(2) . . . . ? C876 C877 C872 C873 0.0 . . . . ? C876 C877 C872 C871 180.0 . . . . ? C877 C872 C873 N874 0.0 . . . . ? C877 C872 C873 C868 180.0 . . . . ? C877 C872 C871 C870 180.0 . . . . ? C872 C873 C868 N867 -165.5(17) . . . . ? C872 C873 C868 C869 0.0 . . . . ? C873 N874 C875 C876 0.0 . . . . ? C873 N874 C875 C882 -174.3(18) . . . . ? C873 C872 C871 C870 0.0 . . . . ? C873 C868 C869 C870 0.0 . . . . ? C868 C869 C870 C871 0.0 . . . . ? C869 C870 C871 C872 0.0 . . . . ? C871 C872 C873 N874 180.0 . . . . ? C871 C872 C873 C868 0.0 . . . . ? C345 C346 C347 C348 -174(5) . . . . ? N740 C738 C733 N732 7(5) . . . . ? N740 C738 C733 C734 139(4) . . . . ? S25 C24 C19 C20 171.1(19) . . . . ? S25 C24 C19 C18 -8.9(19) . . . . ? S441 C440 C439 C438 -175(2) . . . . ? S441 C440 C435 C436 175(2) . . . . ? S441 C440 C435 C434 -5(2) . . . . ? O612 C611 C607 N606 -172(3) . . . . ? O612 C611 C607 C608 10(5) . . . . ? O80 S79 C78 C77 -6(4) . . . . ? O80 S79 C78 C73 -175(3) . . . . ? O246 C245 C238 N237 156(3) . . . . ? O246 C245 C238 C239 -30(4) . . . . ? O246 C245 N247 C248 12(6) . . . . ? N344 C345 C346 C347 62(6) . . . . ? C58B N57B C55B O56B 8(11) . . . . ? C58B N57B C55B C53B -165(5) . . . . ? C811 N813 C814 C815 11(5) . . . . ? C811 N813 C814 C819 179(4) . . . . ? C811 C809 C808 C807 -174(3) . . . . ? O51B C50B C48B C49B 80(8) . . . . ? O51B C50B C48B N47B -47(8) . . . . ? O84 C83 C76 C77 -23(3) . . . . ? O84 C83 C76 N75 162(2) . . . . ? C50B N52B C53B C55B -91(6) . . . . ? C50B N52B C53B C54B 166(5) . . . . ? C49A N48A C46A O47A 3(5) . . . . ? C49A N48A C46A C39A 173(3) . . . . ? C49A C50A N55A C54A 171(3) . . . . ? O140 C139 N141 C142 -3(14) . . . . ? C100 C93 N92 C91 173(4) . . . . ? O81 S79 C78 C77 -136(3) . . . . ? O81 S79 C78 C73 55(4) . . . . ? N918 C919 C920 C921 0.0 . . . . ? N918 C917 C912 C913 180.0 . . . . ? N918 C917 C912 N911 3.0(17) . . . . ? C919 C926 N928 C929 -177(4) . . . . ? C919 N918 C917 C916 0.0 . . . . ? C919 N918 C917 C912 180.0 . . . . ? C919 C920 C921 S922 179.8(4) . . . . ? C919 C920 C921 C916 0.0 . . . . ? C920 C921 C916 C917 0.0 . . . . ? C920 C921 C916 C915 180.0 . . . . ? C921 C916 C917 N918 0.0 . . . . ? C921 C916 C917 C912 180.0 . . . . ? C921 C916 C915 C914 180.0 . . . . ? C916 C917 C912 C913 0.0 . . . . ? C916 C917 C912 N911 -177.0(17) . . . . ? C917 N918 C919 C926 -179.4(14) . . . . ? C917 N918 C919 C920 0.0 . . . . ? C917 C916 C915 C914 0.0 . . . . ? C917 C912 C913 C914 0.0 . . . . ? C917 C912 N911 C909 -168(3) . . . . ? C912 C913 C914 C915 0.0 . . . . ? C913 C912 N911 C909 15(5) . . . . ? C913 C914 C915 C916 0.0 . . . . ? C915 C916 C917 N918 180.0 . . . . ? C915 C916 C917 C912 0.0 . . . . ? N647 C645 C638 C639 -167(3) . . . . ? N647 C645 C638 N637 3(3) . . . . ? C645 N647 C648 C649 -165(4) . . . . ? C645 C638 N637 C636 -171(2) . . . . ? O710 C709 N711 C712 -2(5) . . . . ? C411 N413 C414 C415 -13(4) . . . . ? C411 N413 C414 C419 173(3) . . . . ? C411 C409 C408 C407 -180(2) . . . . ? C611 N613 C614 C619 -177(4) . . . . ? C611 N613 C614 C615 15(5) . . . . ? C611 C607 C608 C609 177(3) . . . . ? C64A C63A C62A C61A 0.0 . . . . ? C63A C64A N65A C60A 0.0 . . . . ? C63A C64A C66A O67A 3(3) . . . . ? C63A C64A C66A N68A -156(4) . . . . ? C63A C62A C61A C60A 0.0 . . . . ? C62A C61A C60A N65A 0.0 . . . . ? C62A C61A C60A C59A -174(4) . . . . ? C61A C60A N65A C64A 0.0 . . . . ? C61A C60A C59A N58A -159(3) . . . . ? N65A C64A C63A C62A 0.0 . . . . ? N65A C64A C66A O67A -177(2) . . . . ? N65A C64A C66A N68A 25(4) . . . . ? N65A C60A C59A N58A 27(5) . . . . ? O924 S922 C921 C920 0(2) . . . . ? O924 S922 C921 C916 180(2) . . . . ? O456 C455 C453 N454 -179(3) . . . . ? O456 C455 C453 C452 -5(3) . . . . ? C66A N68A C69A C70A 1(4) . . . . ? C66A N68A C69A C74A 176(3) . . . . ? C66A C64A C63A C62A -179.6(16) . . . . ? C66A C64A N65A C60A 179.7(14) . . . . ? C59 C60 N65 C64 -178(5) . . . . ? C262 C261 C260 C259 0.0 . . . . ? C262 C263 C265 O266 -9(6) . . . . ? C262 C263 C265 N267 163(3) . . . . ? C261 C262 C263 N264 0.0 . . . . ? C261 C262 C263 C265 -180(3) . . . . ? C261 C260 C259 N264 0.0 . . . . ? C261 C260 C259 C258 174(3) . . . . ? C260 C259 N264 C263 0.0 . . . . ? C260 C259 C258 N257 151(2) . . . . ? C259 N264 C263 C262 0.0 . . . . ? C259 N264 C263 C265 180(3) . . . . ? N264 C259 C258 N257 -34(3) . . . . ? N264 C263 C265 O266 171(4) . . . . ? N264 C263 C265 N267 -17(5) . . . . ? C263 C262 C261 C260 0.0 . . . . ? C828 N830 C831 C832 -8(3) . . . . ? C828 N830 C831 C836 169(2) . . . . ? C828 C821 C822 C823 178(2) . . . . ? C2A N4A C5A C6A -173(4) . . . . ? N48A C49A C50A C51A -158(3) . . . . ? N48A C49A C50A N55A 32(4) . . . . ? N630 C628 C621 N620 26(4) . . . . ? N630 C628 C621 C622 -153(3) . . . . ? C699 C692 N691 C690 -174(3) . . . . ? O764 C763 C762 N761 161(6) . . . . ? O764 C763 O765 Ca0A 93(5) . . . . ? C5 N4 C2 C1 -178(5) . . . . ? C5 N4 C2 O3 -4(11) . . . . ? C5 C6 N11 C10 179(3) . . . . ? O427 S424 C423 C418 72(2) . . . . ? O427 S424 C423 C422 -120(2) . . . . ? C694 C693 C692 C699 174(3) . . . . ? C694 C693 C692 N691 0.0 . . . . ? C694 C689 C688 C687 180.0 . . . . ? C693 C694 C689 C690 0.0 . . . . ? C693 C694 C689 C688 180.0 . . . . ? C693 C694 S695 O696 -122(3) . . . . ? C693 C694 S695 O697 129(3) . . . . ? C693 C694 S695 O698 10(4) . . . . ? C693 C692 N691 C690 0.0 . . . . ? C692 N691 C690 C689 0.0 . . . . ? C692 N691 C690 C685 180.0 . . . . ? N691 C690 C689 C694 0.0 . . . . ? N691 C690 C689 C688 180.0 . . . . ? N691 C690 C685 C686 180.0 . . . . ? N691 C690 C685 N684 8(3) . . . . ? C690 C689 C688 C687 0.0 . . . . ? C690 C685 N684 C682 -171(3) . . . . ? C689 C694 C693 C692 0.0 . . . . ? C689 C694 S695 O696 59(4) . . . . ? C689 C694 S695 O697 -51(3) . . . . ? C689 C694 S695 O698 -170(3) . . . . ? C689 C690 C685 C686 0.0 . . . . ? C689 C690 C685 N684 -172(3) . . . . ? C689 C688 C687 C686 0.0 . . . . ? C688 C687 C686 C685 0.0 . . . . ? C687 C686 C685 C690 0.0 . . . . ? C687 C686 C685 N684 172(3) . . . . ? C686 C685 N684 C682 17(5) . . . . ? C685 C690 C689 C694 180.0 . . . . ? C685 C690 C689 C688 0.0 . . . . ? C685 N684 C682 O683 -14(4) . . . . ? C685 N684 C682 C675 179(4) . . . . ? C756 N755 C754 C751 171(6) . . . . ? C756 N755 C754 O753 -17(15) . . . . ? O526 S523 C522 C521 117(2) . . . . ? O526 S523 C522 C517 -59(3) . . . . ? C665 N667 C668 C673 -178(4) . . . . ? C665 N667 C668 C669 3(5) . . . . ? C961 C960 C963 O964 24(12) . . . . ? C961 C960 C963 N965 -140(7) . . . . ? C961 C960 N959 C957 132(5) . . . . ? O280 S278 C277 C276 1(2) . . . . ? O280 S278 C277 C272 -178(2) . . . . ? C949 C948 C947 C946 -169(5) . . . . ? C952 N954 C955 C957 -112(5) . . . . ? C952 N954 C955 C956 133(5) . . . . ? C952 C946 C947 C948 180(5) . . . . ? C952 C946 N945 C943 -130(5) . . . . ? C741 C743 N745 C746 -165(4) . . . . ? O765 C763 C762 N761 -4(7) . . . . ? O627 S624 C623 C622 -1.1(17) . . . . ? O627 S624 C623 C618 179.2(16) . . . . ? S123 C122 C117 C118 179.6(9) . . . . ? S123 C122 C117 C116 -0.4(9) . . . . ? N901 C902 C903 N908 21(4) . . . . ? N901 C902 C903 C904 -156(2) . . . . ? C658 C659 N664 C663 -178.9(18) . . . . ? C658 N657 C655 O656 -17(5) . . . . ? C658 N657 C655 C653 163(4) . . . . ? C640 C639 C638 C645 171(2) . . . . ? C640 C639 C638 N637 0.0 . . . . ? C640 C635 C634 C633 180.0 . . . . ? C639 C640 C635 C636 0.0 . . . . ? C639 C640 C635 C634 180.0 . . . . ? C639 C638 N637 C636 0.0 . . . . ? C638 N637 C636 C635 0.0 . . . . ? C638 N637 C636 C631 180.0 . . . . ? N637 C636 C635 C640 0.0 . . . . ? N637 C636 C635 C634 180.0 . . . . ? N637 C636 C631 N630 8(2) . . . . ? N637 C636 C631 C632 180.0 . . . . ? C636 C635 C634 C633 0.0 . . . . ? C635 C640 C639 C638 0.0 . . . . ? C635 C636 C631 N630 -172(2) . . . . ? C635 C636 C631 C632 0.0 . . . . ? C635 C634 C633 C632 0.0 . . . . ? C634 C633 C632 C631 0.0 . . . . ? C633 C632 C631 N630 171(3) . . . . ? C633 C632 C631 C636 0.0 . . . . ? C631 C636 C635 C640 180.0 . . . . ? C631 C636 C635 C634 0.0 . . . . ? C747 C746 C748 N750 111(5) . . . . ? C747 C746 C748 O749 -72(5) . . . . ? C909 C907 C906 C905 173(3) . . . . ? C302 C303 N308 C307 -170(3) . . . . ? C302 C303 C304 C305 169(3) . . . . ? O82 S79 C78 C77 103(3) . . . . ? O82 S79 C78 C73 -67(3) . . . . ? C963 C960 C961 S962 61(7) . . . . ? C963 C960 N959 C957 -107(5) . . . . ? O626 S624 C623 C622 128.6(16) . . . . ? O626 S624 C623 C618 -51.2(17) . . . . ? O646 C645 C638 C639 16(4) . . . . ? O646 C645 C638 N637 -173(3) . . . . ? O524 S523 C522 C521 -119(3) . . . . ? O524 S523 C522 C517 65(3) . . . . ? C600 S758 C757 C756 99(6) . . . . ? C543 C542 C544 O545 -93(6) . . . . ? C543 C542 C544 N546 77(5) . . . . ? N959 C960 C961 S962 163(3) . . . . ? N959 C960 C963 O964 -88(9) . . . . ? N959 C960 C963 N965 109(8) . . . . ? N959 C957 C955 N954 153(4) . . . . ? N959 C957 C955 C956 -92(4) . . . . ? C604 N603 C602 C600 -178(4) . . . . ? C604 N603 C602 O62 0(5) . . . . ? O497 S496 C495 C494 -4(2) . . . . ? O497 S496 C495 C490 177(2) . . . . ? C337 N339 C340 C342 77(7) . . . . ? C337 N339 C340 C341 -162(6) . . . . ? N203 C204 C205 N210 -20(4) . . . . ? N203 C204 C205 C206 160(3) . . . . ? O700 C699 C692 C693 13(6) . . . . ? O700 C699 C692 N691 -173(5) . . . . ? C556 N555 C553 O554 -5(7) . . . . ? C556 N555 C553 C547 173(5) . . . . ? C721 C720 C719 C726 175(3) . . . . ? C721 C720 C719 N718 0.0 . . . . ? C721 C716 C715 C714 180.0 . . . . ? C720 C721 C716 C717 0.0 . . . . ? C720 C721 C716 C715 180.0 . . . . ? C720 C719 N718 C717 0.0 . . . . ? C719 N718 C717 C716 0.0 . . . . ? C719 N718 C717 C712 180.0 . . . . ? N718 C717 C716 C721 0.0 . . . . ? N718 C717 C716 C715 180.0 . . . . ? N718 C717 C712 N711 6(2) . . . . ? N718 C717 C712 C713 180.0 . . . . ? C717 C716 C715 C714 0.0 . . . . ? C716 C721 C720 C719 0.0 . . . . ? C716 C717 C712 N711 -174(2) . . . . ? C716 C717 C712 C713 0.0 . . . . ? C716 C715 C714 C713 0.0 . . . . ? C715 C714 C713 C712 0.0 . . . . ? C714 C713 C712 N711 173(3) . . . . ? C714 C713 C712 C717 0.0 . . . . ? C712 C717 C716 C721 180.0 . . . . ? C712 C717 C716 C715 0.0 . . . . ? O642 S641 C640 C639 1(3) . . . . ? O642 S641 C640 C635 170(3) . . . . ? C804 N803 C801 O802 -5(9) . . . . ? C804 N803 C801 C800 169(4) . . . . ? C804 C805 N810 C809 179(3) . . . . ? C360 S361 C200 C201 -69(4) . . . . ? C360 C359 C362 N364 147(6) . . . . ? C360 C359 C362 O363 -35(6) . . . . ? C468 C469 C470 C471 0.0 . . . . ? C468 C473 N475 C476 180.0 . . . . ? C469 C468 C473 C472 0.0 . . . . ? C469 C468 C473 N475 180.0 . . . . ? C469 C470 C471 C472 0.0 . . . . ? C470 C471 C472 C473 0.0 . . . . ? C470 C471 C472 C478 180.0 . . . . ? C471 C472 C473 C468 0.0 . . . . ? C471 C472 C473 N475 180.0 . . . . ? C471 C472 C478 S479 0.1(4) . . . . ? C471 C472 C478 C477 180.0 . . . . ? C472 C473 N475 C476 0.0 . . . . ? C473 C468 C469 C470 0.0 . . . . ? C473 C472 C478 S479 -179.9(4) . . . . ? C473 C472 C478 C477 0.0 . . . . ? C473 N475 C476 C477 0.0 . . . . ? C473 N475 C476 C483 174.8(19) . . . . ? N475 C476 C477 C478 0.0 . . . . ? N475 C476 C483 O484 163(3) . . . . ? N475 C476 C483 N485 -20(3) . . . . ? C476 C477 C478 S479 179.9(3) . . . . ? C476 C477 C478 C472 0.0 . . . . ? C477 C476 C483 O484 -23(4) . . . . ? C477 C476 C483 N485 154(2) . . . . ? C478 C472 C473 C468 180.0 . . . . ? C478 C472 C473 N475 0.0 . . . . ? N908 C907 C906 C905 0.0 . . . . ? C907 C909 N911 C912 -165(3) . . . . ? C907 N908 C903 C902 -177(2) . . . . ? C907 N908 C903 C904 0.0 . . . . ? C907 C906 C905 C904 0.0 . . . . ? C906 C905 C904 C903 0.0 . . . . ? C905 C904 C903 C902 177(3) . . . . ? C905 C904 C903 N908 0.0 . . . . ? C903 C902 N901 C899 -166(4) . . . . ? C903 N908 C907 C909 -173(3) . . . . ? C903 N908 C907 C906 0.0 . . . . ? O944 C943 N945 C946 10(9) . . . . ? O944 C943 C941 C942 113(6) . . . . ? O944 C943 C941 N940 2(7) . . . . ? O939 C938 C933 N932 -158(4) . . . . ? O939 C938 C933 C934 -45(4) . . . . ? O939 C938 N940 C941 1(5) . . . . ? N606 C607 C608 C609 0.0 . . . . ? C607 N606 C605 C604 -179(4) . . . . ? C607 N606 C605 C610 0.0 . . . . ? C607 C608 C609 C610 0.0 . . . . ? C608 C609 C610 C605 0.0 . . . . ? C609 C610 C605 C604 179(3) . . . . ? C609 C610 C605 N606 0.0 . . . . ? C605 C604 N603 C602 -179(3) . . . . ? C605 N606 C607 C611 -177(3) . . . . ? C605 N606 C607 C608 0.0 . . . . ? N519 C520 C521 C522 0.0 . . . . ? N519 C518 C513 N512 -5.2(19) . . . . ? N519 C518 C513 C514 180.0 . . . . ? C520 N519 C518 C517 0.0 . . . . ? C520 N519 C518 C513 180.0 . . . . ? C520 C521 C522 S523 -176(2) . . . . ? C520 C521 C522 C517 0.0 . . . . ? C521 C522 C517 C518 0.0 . . . . ? C521 C522 C517 C516 180.0 . . . . ? C522 C517 C518 N519 0.0 . . . . ? C522 C517 C518 C513 180.0 . . . . ? C522 C517 C516 C515 180.0 . . . . ? C517 C518 C513 N512 174.8(19) . . . . ? C517 C518 C513 C514 0.0 . . . . ? C518 N519 C520 C527 177(2) . . . . ? C518 N519 C520 C521 0.0 . . . . ? C518 C517 C516 C515 0.0 . . . . ? C518 C513 C514 C515 0.0 . . . . ? C513 N512 C510 C508 -179(2) . . . . ? C513 N512 C510 O511 3(8) . . . . ? C513 C514 C515 C516 0.0 . . . . ? C514 C515 C516 C517 0.0 . . . . ? C516 C517 C518 N519 180.0 . . . . ? C516 C517 C518 C513 0.0 . . . . ? C562 S563 C400 C401 -176(4) . . . . ? C562 C561 C564 N566 73(8) . . . . ? C562 C561 C564 O565 -109(6) . . . . ? C558 N560 C561 C562 -179(6) . . . . ? C558 N560 C561 C564 28(9) . . . . ? C258 N257 C255 O256 9(5) . . . . ? C258 N257 C255 C253 -173(3) . . . . ? C258 C259 N264 C263 -175(2) . . . . ? C449 N454 C453 C455 174(3) . . . . ? C449 N454 C453 C452 0.0 . . . . ? N454 C449 C450 C451 0.0 . . . . ? N454 C449 C448 N447 -17(7) . . . . ? N454 C453 C452 C451 0.0 . . . . ? C453 C452 C451 C450 0.0 . . . . ? C452 C451 C450 C449 0.0 . . . . ? C450 C449 N454 C453 0.0 . . . . ? C450 C449 C448 N447 164(5) . . . . ? C445 N447 C448 C449 -166(10) . . . . ? C445 C438 N437 C436 178.5(7) . . . . ? N14 C15 C16 C17 -176(3) . . . . ? C66 N68 C69 C74 179(3) . . . . ? C66 N68 C69 C70 -15(5) . . . . ? C66 C64 C63 C62 180(3) . . . . ? C66 C64 N65 C60 -180(2) . . . . ? N284 C285 C286 C287 -176.2(18) . . . . ? N284 C285 C290 C289 176.5(17) . . . . ? N284 C285 C290 N291 -3.5(17) . . . . ? N10B C9B C8B C7B 0.0 . . . . ? N10B C9B C11B N13B -5(5) . . . . ? N10B C9B C11B O12B -166(4) . . . . ? C9B N10B C5B C4B 179.6(18) . . . . ? C9B N10B C5B C6B 0.0 . . . . ? C9B C8B C7B C6B 0.0 . . . . ? C8B C9B C11B N13B 179(3) . . . . ? C8B C9B C11B O12B 18(6) . . . . ? C8B C7B C6B C5B 0.0 . . . . ? C7B C6B C5B C4B -180(2) . . . . ? C7B C6B C5B N10B 0.0 . . . . ? C5B N10B C9B C8B 0.0 . . . . ? C5B N10B C9B C11B -176(3) . . . . ? O925 S922 C921 C920 106(3) . . . . ? O925 S922 C921 C916 -74(3) . . . . ? S42A C41A C36A C37A -175.1(19) . . . . ? S42A C41A C36A C35A 4.9(19) . . . . ? O43A S42A C41A C40A 3(2) . . . . ? O43A S42A C41A C36A 178.7(18) . . . . ? O45A S42A C41A C40A -116(2) . . . . ? O45A S42A C41A C36A 59(2) . . . . ? N403 C404 C405 N410 -13(4) . . . . ? N403 C404 C405 C406 168(3) . . . . ? N58 C56 C54 N55 -5(3) . . . . ? N58 C56 C54 C53 178(3) . . . . ? N58 C59 C60 C61 164(4) . . . . ? N58 C59 C60 N65 -18(7) . . . . ? C44B C43B C45B O46B 96(6) . . . . ? C44B C43B C45B N47B -83(6) . . . . ? C44B C43B N42B C40B 154(5) . . . . ? C346 C345 N344 C342 -96(4) . . . . ? N52C C51C C50C C49C -145(4) . . . . ? N745 C743 C741 N740 174(4) . . . . ? N745 C743 C741 C742 -77(5) . . . . ? N745 C746 C748 N750 -21(5) . . . . ? N745 C746 C748 O749 156(4) . . . . ? N940 C938 C933 N932 23(5) . . . . ? N940 C938 C933 C934 136(4) . . . . ? N42B C43B C45B O46B -28(6) . . . . ? N42B C43B C45B N47B 153(5) . . . . ? C404 N403 C401 O402 -6(7) . . . . ? C404 N403 C401 C400 174(4) . . . . ? C404 C405 N410 C409 -179(3) . . . . ? C404 C405 C406 C407 179(3) . . . . ? C405 N410 C409 C411 180(2) . . . . ? C405 N410 C409 C408 0.0 . . . . ? N410 C405 C406 C407 0.0 . . . . ? N410 C409 C408 C407 0.0 . . . . ? C409 C408 C407 C406 0.0 . . . . ? C408 C407 C406 C405 0.0 . . . . ? C406 C405 N410 C409 0.0 . . . . ? S321 C2B C320 C319 176.0(19) . . . . ? C729 N728 C726 O727 10(7) . . . . ? C729 N728 C726 C719 174(3) . . . . ? C553 N555 C556 C558 70(7) . . . . ? C553 N555 C556 C557 -160(5) . . . . ? O525 S523 C522 C521 -14(3) . . . . ? O525 S523 C522 C517 169.8(18) . . . . ? C83 N85 C86 C87 2(4) . . . . ? C83 N85 C86 C91 180(2) . . . . ? C83 C76 N75 C74 175.6(17) . . . . ? C12 C10 C9 C8 173(3) . . . . ? C12 C10 N11 C6 -174(3) . . . . ? C530 N529 C527 O528 9(7) . . . . ? C530 N529 C527 C520 -168(5) . . . . ? C510 N512 C513 C518 164(3) . . . . ? C510 N512 C513 C514 -22(4) . . . . ? C510 C508 C507 C506 176(3) . . . . ? C46 C39 C40 C41 -176(2) . . . . ? N119 C120 C121 C122 0.0 . . . . ? N119 C120 C127 N129 -12(3) . . . . ? N119 C120 C127 O128 167(4) . . . . ? N119 C118 C113 N112 -1.0(10) . . . . ? N119 C118 C113 C114 180.0 . . . . ? C120 N119 C118 C117 0.0 . . . . ? C120 N119 C118 C113 180.0 . . . . ? C120 C121 C122 S123 -179.7(8) . . . . ? C120 C121 C122 C117 0.0 . . . . ? C121 C120 C127 N129 171(2) . . . . ? C121 C120 C127 O128 -9(5) . . . . ? C121 C122 C117 C118 0.0 . . . . ? C121 C122 C117 C116 180.0 . . . . ? C122 C117 C118 N119 0.0 . . . . ? C122 C117 C118 C113 180.0 . . . . ? C122 C117 C116 C115 180.0 . . . . ? C117 C118 C113 N112 179.0(10) . . . . ? C117 C118 C113 C114 0.0 . . . . ? C118 N119 C120 C121 0.0 . . . . ? C118 N119 C120 C127 -176.3(19) . . . . ? C118 C117 C116 C115 0.0 . . . . ? C118 C113 C114 C115 0.0 . . . . ? C113 N112 C110 C106 168(2) . . . . ? C113 N112 C110 O111 -15(4) . . . . ? C113 C114 C115 C116 0.0 . . . . ? C114 C115 C116 C117 0.0 . . . . ? C116 C117 C118 N119 180.0 . . . . ? C116 C117 C118 C113 0.0 . . . . ? N102 C100 C93 C94 163(3) . . . . ? N102 C100 C93 N92 -10(6) . . . . ? N447 C445 C438 C439 149(6) . . . . ? N447 C445 C438 N437 -29(6) . . . . ? O739 C738 N740 C741 -4(4) . . . . ? O739 C738 C733 N732 -175(5) . . . . ? O739 C738 C733 C734 -43(5) . . . . ? S96 C95 C94 C93 -177(2) . . . . ? O827 S824 C823 C818 -172.9(15) . . . . ? O827 S824 C823 C822 9.5(17) . . . . ? N331 C329 C328 N327 178(3) . . . . ? N620 C621 C622 C623 0.0 . . . . ? N620 C619 C614 N613 11.1(19) . . . . ? N620 C619 C614 C615 180.0 . . . . ? C621 C628 N630 C631 176(3) . . . . ? C621 N620 C619 C618 0.0 . . . . ? C621 N620 C619 C614 180.0 . . . . ? C621 C622 C623 S624 -179.8(8) . . . . ? C621 C622 C623 C618 0.0 . . . . ? C622 C623 C618 C619 0.0 . . . . ? C622 C623 C618 C617 180.0 . . . . ? C623 C618 C619 N620 0.0 . . . . ? C623 C618 C619 C614 180.0 . . . . ? C623 C618 C617 C616 180.0 . . . . ? C618 C619 C614 N613 -168.9(19) . . . . ? C618 C619 C614 C615 0.0 . . . . ? C619 N620 C621 C628 -179(2) . . . . ? C619 N620 C621 C622 0.0 . . . . ? C619 C618 C617 C616 0.0 . . . . ? C619 C614 C615 C616 0.0 . . . . ? C614 N613 C611 O612 2(7) . . . . ? C614 N613 C611 C607 180(3) . . . . ? C614 C615 C616 C617 0.0 . . . . ? C615 C616 C617 C618 0.0 . . . . ? C617 C618 C619 N620 180.0 . . . . ? C617 C618 C619 C614 0.0 . . . . ? N911 C912 C913 C914 176.7(19) . . . . ? N911 C909 C907 N908 -3(4) . . . . ? N911 C909 C907 C906 -176(2) . . . . ? O442 S441 C440 C439 119(5) . . . . ? O442 S441 C440 C435 -56(4) . . . . ? C544 N546 C547 C553 76(4) . . . . ? C544 N546 C547 C548 179(5) . . . . ? C59A N58A C56A O57A -16(5) . . . . ? C59A N58A C56A C54A 163(4) . . . . ? C59A C60A N65A C64A 175(3) . . . . ? C733 C738 N740 C741 175(4) . . . . ? C733 N732 C730 O731 22(8) . . . . ? C733 N732 C730 C729 -166(4) . . . . ? C733 C734 C735 C737 163(4) . . . . ? C733 C734 C735 C736 -73(5) . . . . ? O97 S96 C95 C90 -172(3) . . . . ? O97 S96 C95 C94 5(4) . . . . ? C754 N755 C756 C759 -79(10) . . . . ? C754 N755 C756 C757 158(9) . . . . ? N667 C668 C669 C670 179(2) . . . . ? O879 S878 C877 C876 22(3) . . . . ? O879 S878 C877 C872 -166(2) . . . . ? N603 C604 C605 N606 8(5) . . . . ? N603 C604 C605 C610 -172(2) . . . . ? C5A N4A C2A C1A 171(5) . . . . ? C5A N4A C2A O3A -10(8) . . . . ? C5A C6A N11A C10A -179(3) . . . . ? C899 C892 N891 C890 -178(2) . . . . ? C40B C35B C36B C37B -177(4) . . . . ? N485 C486 C487 C488 -173(2) . . . . ? C483 C476 C477 C478 -174(2) . . . . ? N945 C946 C947 C948 -56(5) . . . . ? N945 C946 C952 N954 -3(6) . . . . ? N945 C946 C952 O953 180(5) . . . . ? N945 C943 C941 C942 -77(6) . . . . ? N945 C943 C941 N940 172(4) . . . . ? O725 S722 C721 C720 134(2) . . . . ? O725 S722 C721 C716 -52(3) . . . . ? O643 S641 C640 C639 -104(3) . . . . ? O643 S641 C640 C635 64(3) . . . . ? O760 C759 C756 N755 -50(6) . . . . ? O760 C759 C756 C757 82(6) . . . . ? C800 S962 C961 C960 79(5) . . . . ? C941 C943 N945 C946 -161(4) . . . . ? C557 C556 C558 N560 79(8) . . . . ? C557 C556 C558 O559 -96(8) . . . . ? C328 N327 C325 O326 -1(8) . . . . ? C328 N327 C325 C319 180(3) . . . . ? C328 C329 N331 C332 163(5) . . . . ? C955 N954 C952 C946 -175(5) . . . . ? C955 N954 C952 O953 1(6) . . . . ? O125 S123 C122 C121 12(3) . . . . ? O125 S123 C122 C117 -168(3) . . . . ? O480 S479 C478 C472 44(3) . . . . ? O480 S479 C478 C477 -136(3) . . . . ? C51 C50 N55 C54 0.0 . . . . ? C50 C49 N48 C46 -164(3) . . . . ? C50 C51 C52 C53 0.0 . . . . ? C50 N55 C54 C56 -177(2) . . . . ? C50 N55 C54 C53 0.0 . . . . ? N55 C54 C53 C52 0.0 . . . . ? C54 C56 N58 C59 172(5) . . . . ? C54 C53 C52 C51 0.0 . . . . ? C52 C51 C50 C49 169(3) . . . . ? C52 C51 C50 N55 0.0 . . . . ? C347 C348 C349 N350 -60(5) . . . . ? S695 C694 C693 C692 -179.8(18) . . . . ? S695 C694 C689 C690 180(2) . . . . ? S695 C694 C689 C688 0(2) . . . . ? C851 C850 C849 C848 179(3) . . . . ? C851 C850 C849 N854 0.0 . . . . ? C850 C851 C852 C853 0.0 . . . . ? C850 C849 N854 C853 0.0 . . . . ? C849 C848 N847 C845 174(6) . . . . ? C849 N854 C853 C855 177(3) . . . . ? C849 N854 C853 C852 0.0 . . . . ? N854 C853 C852 C851 0.0 . . . . ? C853 C855 N857 C858 179(3) . . . . ? C852 C851 C850 C849 0.0 . . . . ? N674 C675 C676 C677 0.0 . . . . ? N674 C675 C682 O683 -159(3) . . . . ? N674 C675 C682 N684 6(2) . . . . ? N674 C673 C668 N667 1(2) . . . . ? N674 C673 C668 C669 180.0 . . . . ? C675 N674 C673 C672 0.0 . . . . ? C675 N674 C673 C668 180.0 . . . . ? C675 C676 C677 S678 179.7(16) . . . . ? C675 C676 C677 C672 0.0 . . . . ? C676 C675 C682 O683 35(4) . . . . ? C676 C675 C682 N684 -160.4(19) . . . . ? C676 C677 C672 C673 0.0 . . . . ? C676 C677 C672 C671 180.0 . . . . ? C677 C672 C673 N674 0.0 . . . . ? C677 C672 C673 C668 180.0 . . . . ? C677 C672 C671 C670 180.0 . . . . ? C672 C673 C668 N667 -179(2) . . . . ? C672 C673 C668 C669 0.0 . . . . ? C673 N674 C675 C676 0.0 . . . . ? C673 N674 C675 C682 -165.8(19) . . . . ? C673 C672 C671 C670 0.0 . . . . ? C673 C668 C669 C670 0.0 . . . . ? C668 C669 C670 C671 0.0 . . . . ? C669 C670 C671 C672 0.0 . . . . ? C671 C672 C673 N674 180.0 . . . . ? C671 C672 C673 C668 0.0 . . . . ? C334 C333 C332 C337 -119(5) . . . . ? C334 C333 C332 N331 119(5) . . . . ? O881 S878 C877 C876 136(2) . . . . ? O881 S878 C877 C872 -52(3) . . . . ? C142 C144 N146 C147 154(8) . . . . ? O498 S496 C495 C494 112(2) . . . . ? O498 S496 C495 C490 -67(3) . . . . ? C89 C88 C87 C86 0.0 . . . . ? C89 C90 C95 S96 -4(2) . . . . ? C89 C90 C95 C94 180.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C88 C89 C90 C95 180.0 . . . . ? C88 C87 C86 N85 177(2) . . . . ? C88 C87 C86 C91 0.0 . . . . ? C87 C86 C91 C90 0.0 . . . . ? C87 C86 C91 N92 180.0 . . . . ? C86 N85 C83 O84 -6(6) . . . . ? C86 N85 C83 C76 174(3) . . . . ? C86 C91 C90 C89 0.0 . . . . ? C86 C91 C90 C95 180.0 . . . . ? C86 C91 N92 C93 180.0 . . . . ? C91 C90 C95 S96 176(2) . . . . ? C91 C90 C95 C94 0.0 . . . . ? C90 C89 C88 C87 0.0 . . . . ? C90 C91 N92 C93 0.0 . . . . ? C90 C95 C94 C93 0.0 . . . . ? C95 C94 C93 C100 -173(4) . . . . ? C95 C94 C93 N92 0.0 . . . . ? C94 C93 N92 C91 0.0 . . . . ? C93 C100 N102 C103 176(4) . . . . ? N92 C91 C90 C89 180.0 . . . . ? N92 C91 C90 C95 0.0 . . . . ? O98 S96 C95 C90 70(4) . . . . ? O98 S96 C95 C94 -113(3) . . . . ? C72A C71A C70A C69A 0.0 . . . . ? C72A C73A C78A S79A -0.3(9) . . . . ? C72A C73A C78A C77A 180.0 . . . . ? C71A C72A C73A C74A 0.0 . . . . ? C71A C72A C73A C78A 180.0 . . . . ? C71A C70A C69A N68A 174(2) . . . . ? C71A C70A C69A C74A 0.0 . . . . ? C70A C69A C74A C73A 0.0 . . . . ? C70A C69A C74A N75A 180.0 . . . . ? C69A N68A C66A O67A 22(7) . . . . ? C69A N68A C66A C64A 178(2) . . . . ? C69A C74A C73A C72A 0.0 . . . . ? C69A C74A C73A C78A 180.0 . . . . ? C69A C74A N75A C76A 180.0 . . . . ? C74A C73A C78A S79A 179.7(9) . . . . ? C74A C73A C78A C77A 0.0 . . . . ? C73A C72A C71A C70A 0.0 . . . . ? C73A C74A N75A C76A 0.0 . . . . ? C73A C78A C77A C76A 0.0 . . . . ? C78A C77A C76A C83A 176.5(19) . . . . ? C78A C77A C76A N75A 0.0 . . . . ? C77A C76A N75A C74A 0.0 . . . . ? C76A C83A N85A C86A 176(2) . . . . ? N75A C74A C73A C72A 180.0 . . . . ? N75A C74A C73A C78A 0.0 . . . . ? C11B N13B C14B C19B -167(3) . . . . ? C11B N13B C14B C15B 16(5) . . . . ? C11B C9B C8B C7B 176(3) . . . . ? C341 C340 C342 O343 -114(4) . . . . ? C341 C340 C342 N344 64(4) . . . . ? N847 C848 C849 C850 -174(4) . . . . ? N847 C848 C849 N854 5(6) . . . . ? C882 C875 C876 C877 173(2) . . . . ? C78 C77 C76 C83 -175(2) . . . . ? C78 C77 C76 N75 0.0 . . . . ? C78 C73 C72 C71 180.0 . . . . ? C77 C78 C73 C74 0.0 . . . . ? C77 C78 C73 C72 180.0 . . . . ? C77 C76 N75 C74 0.0 . . . . ? C76 N75 C74 C73 0.0 . . . . ? C76 N75 C74 C69 180.0 . . . . ? N75 C74 C73 C78 0.0 . . . . ? N75 C74 C73 C72 180.0 . . . . ? N75 C74 C69 N68 -13(2) . . . . ? N75 C74 C69 C70 180.0 . . . . ? C74 C73 C72 C71 0.0 . . . . ? C73 C78 C77 C76 0.0 . . . . ? C73 C74 C69 N68 167(2) . . . . ? C73 C74 C69 C70 0.0 . . . . ? C73 C72 C71 C70 0.0 . . . . ? C72 C71 C70 C69 0.0 . . . . ? C71 C70 C69 N68 -166(3) . . . . ? C71 C70 C69 C74 0.0 . . . . ? C69 N68 C66 O67 -2(6) . . . . ? C69 N68 C66 C64 -178(4) . . . . ? C69 C74 C73 C78 180.0 . . . . ? C69 C74 C73 C72 0.0 . . . . ? N31 C32 C33 C34 -168(3) . . . . ? N14A C15A C16A C17A 175(2) . . . . ? N14A C15A C20A C19A -176(2) . . . . ? N14A C15A C20A N21A 4(2) . . . . ? O426 S424 C423 C418 -54(3) . . . . ? O426 S424 C423 C422 114(3) . . . . ? O680 S678 C677 C676 -140(3) . . . . ? O680 S678 C677 C672 40(3) . . . . ? O842 S841 C840 C835 178(3) . . . . ? O842 S841 C840 C839 2(3) . . . . ? C56A N58A C59A C60A -173(4) . . . . ? C56A C54A C53A C52A -174(3) . . . . ? C15A C16A C17A C18A 0.0 . . . . ? C15A C20A N21A C22A 180.0 . . . . ? C16A C15A C20A C19A 0.0 . . . . ? C16A C15A C20A N21A 180.0 . . . . ? C16A C17A C18A C19A 0.0 . . . . ? C17A C18A C19A C20A 0.0 . . . . ? C17A C18A C19A C24A 180.0 . . . . ? C18A C19A C20A C15A 0.0 . . . . ? C18A C19A C20A N21A 180.0 . . . . ? C18A C19A C24A S25A 0.6(11) . . . . ? C18A C19A C24A C23A 180.0 . . . . ? C19A C20A N21A C22A 0.0 . . . . ? C20A C15A C16A C17A 0.0 . . . . ? C20A C19A C24A S25A -179.4(11) . . . . ? C20A C19A C24A C23A 0.0 . . . . ? C20A N21A C22A C23A 0.0 . . . . ? C20A N21A C22A C29A -164(2) . . . . ? N21A C22A C23A C24A 0.0 . . . . ? N21A C22A C29A O30A -162(5) . . . . ? N21A C22A C29A N31A 11(5) . . . . ? C22A C23A C24A S25A 179.5(9) . . . . ? C22A C23A C24A C19A 0.0 . . . . ? C23A C22A C29A O30A 33(6) . . . . ? C23A C22A C29A N31A -153(3) . . . . ? C24A C19A C20A C15A 180.0 . . . . ? C24A C19A C20A N21A 0.0 . . . . ? O124 S123 C122 C121 -113(3) . . . . ? O124 S123 C122 C117 68(3) . . . . ? C137 C136 C135 C134 75(8) . . . . ? C567 N566 C564 O565 -4(9) . . . . ? C567 N566 C564 C561 173(5) . . . . ? C29A N31A C32A C37A 175(5) . . . . ? C29A N31A C32A C33A 2(6) . . . . ? C29A C22A C23A C24A 164(3) . . . . ? O625 S624 C623 C622 -113(2) . . . . ? O625 S624 C623 C618 67(2) . . . . ? C127 C120 C121 C122 176(2) . . . . ? O126 S123 C122 C121 124(3) . . . . ? O126 S123 C122 C117 -56(3) . . . . ? C332 C333 C334 C336 -43(5) . . . . ? C332 C333 C334 C335 -159(4) . . . . ? C448 C449 N454 C453 -180(3) . . . . ? C448 C449 C450 C451 180(4) . . . . ? C414 N413 C411 O412 -3(5) . . . . ? C414 N413 C411 C409 176(3) . . . . ? C414 C415 C416 C417 0.0 . . . . ? C414 C419 N420 C421 180.0 . . . . ? C415 C414 C419 C418 0.0 . . . . ? C415 C414 C419 N420 180.0 . . . . ? C415 C416 C417 C418 0.0 . . . . ? C416 C417 C418 C419 0.0 . . . . ? C416 C417 C418 C423 180.0 . . . . ? C417 C418 C419 C414 0.0 . . . . ? C417 C418 C419 N420 180.0 . . . . ? C417 C418 C423 S424 -12(2) . . . . ? C417 C418 C423 C422 180.0 . . . . ? C418 C419 N420 C421 0.0 . . . . ? C419 C414 C415 C416 0.0 . . . . ? C419 C418 C423 S424 168(2) . . . . ? C419 C418 C423 C422 0.0 . . . . ? C419 N420 C421 C428 175.2(17) . . . . ? C419 N420 C421 C422 0.0 . . . . ? N420 C421 C422 C423 0.0 . . . . ? C421 C422 C423 S424 -169.0(18) . . . . ? C421 C422 C423 C418 0.0 . . . . ? C423 C418 C419 C414 180.0 . . . . ? C423 C418 C419 N420 0.0 . . . . ? C652 C651 C650 C649 0.0 . . . . ? C652 C653 C655 O656 6(4) . . . . ? C652 C653 C655 N657 -174(3) . . . . ? C651 C652 C653 N654 0.0 . . . . ? C651 C652 C653 C655 -180(4) . . . . ? C651 C650 C649 N654 0.0 . . . . ? C651 C650 C649 C648 176(3) . . . . ? C650 C649 N654 C653 0.0 . . . . ? C650 C649 C648 N647 178(4) . . . . ? C649 N654 C653 C652 0.0 . . . . ? C649 N654 C653 C655 180(3) . . . . ? N654 C649 C648 N647 -6(6) . . . . ? N654 C653 C655 O656 -173(3) . . . . ? N654 C653 C655 N657 6(4) . . . . ? C653 C652 C651 C650 0.0 . . . . ? C53B N52B C50B O51B 4(8) . . . . ? C53B N52B C50B C48B -178(4) . . . . ? C682 C675 C676 C677 166.4(19) . . . . ? C48B C49B C49C C50C 169(6) . . . . ? O281 S278 C277 C276 118(2) . . . . ? O281 S278 C277 C272 -62(2) . . . . ? C160 C157 N156 C154 81(5) . . . . ? C160 C157 C163 S159 -69(5) . . . . ? C845 C838 C839 C840 164(4) . . . . ? C64 C63 C62 C61 0.0 . . . . ? C63 C64 N65 C60 0.0 . . . . ? C63 C62 C61 C60 0.0 . . . . ? C62 C61 C60 C59 178(5) . . . . ? C62 C61 C60 N65 0.0 . . . . ? C61 C60 N65 C64 0.0 . . . . ? C60 C59 N58 C56 179(4) . . . . ? N65 C64 C63 C62 0.0 . . . . ? O99 S96 C95 C90 -57(4) . . . . ? O99 S96 C95 C94 119(3) . . . . ? O44A S42A C41A C40A 121(2) . . . . ? O44A S42A C41A C36A -64(2) . . . . ? C748 N750 C751 C752 106(6) . . . . ? C748 N750 C751 C754 -136(5) . . . . ? C38B C37B C36B C35B -66(5) . . . . ? C400 S563 C562 C561 150(4) . . . . ? C163 C157 N156 C154 -156(4) . . . . ? C163 C157 C160 O161 -53(5) . . . . ? C163 C157 C160 N162 128(4) . . . . ? C51A C50A N55A C54A 0.0 . . . . ? C50A C49A N48A C46A 168(3) . . . . ? C50A C51A C52A C53A 0.0 . . . . ? C50A N55A C54A C56A 174(3) . . . . ? C50A N55A C54A C53A 0.0 . . . . ? N55A C54A C53A C52A 0.0 . . . . ? C54A C53A C52A C51A 0.0 . . . . ? C52A C51A C50A C49A -170(4) . . . . ? C52A C51A C50A N55A 0.0 . . . . ? C401 N403 C404 C405 -178(4) . . . . ? N38A C39A C40A C41A 0.0 . . . . ? N38A C39A C46A O47A -174(3) . . . . ? N38A C39A C46A N48A 15(3) . . . . ? N38A C37A C32A N31A 7(2) . . . . ? N38A C37A C32A C33A 180.0 . . . . ? C39A N38A C37A C36A 0.0 . . . . ? C39A N38A C37A C32A 180.0 . . . . ? C39A C40A C41A S42A 175.3(18) . . . . ? C39A C40A C41A C36A 0.0 . . . . ? C40A C39A C46A O47A 13(4) . . . . ? C40A C39A C46A N48A -159(2) . . . . ? C40A C41A C36A C37A 0.0 . . . . ? C40A C41A C36A C35A 180.0 . . . . ? C41A C36A C37A N38A 0.0 . . . . ? C41A C36A C37A C32A 180.0 . . . . ? C41A C36A C35A C34A 180.0 . . . . ? C36A C37A C32A N31A -173(2) . . . . ? C36A C37A C32A C33A 0.0 . . . . ? C37A N38A C39A C40A 0.0 . . . . ? C37A N38A C39A C46A -173(2) . . . . ? C37A C36A C35A C34A 0.0 . . . . ? C37A C32A C33A C34A 0.0 . . . . ? C32A N31A C29A O30A 4(9) . . . . ? C32A N31A C29A C22A -170(4) . . . . ? C32A C33A C34A C35A 0.0 . . . . ? C33A C34A C35A C36A 0.0 . . . . ? C35A C36A C37A N38A 180.0 . . . . ? C35A C36A C37A C32A 0.0 . . . . ? C547 N546 C544 O545 -7(8) . . . . ? C547 N546 C544 C542 -176(4) . . . . ? C547 C548 C549 C550 154(5) . . . . ? C153 C152 N151 C149 -74(6) . . . . ? C362 C359 C360 S361 -65(6) . . . . ? C648 N647 C645 C638 -167(5) . . . . ? C648 N647 C645 O646 10(6) . . . . ? C648 C649 N654 C653 -175(4) . . . . ? C49C C49B C48B C50B -9(9) . . . . ? C49C C49B C48B N47B 117(6) . . . . ? C2 N4 C5 C6 -163(4) . . . . ? C29 C22 C23 C24 -171(2) . . . . ? C46A C39A C40A C41A 173(2) . . . . ? C135 C134 C139 O140 52(9) . . . . ? C135 C134 C139 N141 -133(5) . . . . ? C135 C134 N133 C131 -119(5) . . . . ? C39B C37B C36B C35B 173(4) . . . . ? C36B C35B C40B O41B -34(5) . . . . ? C36B C35B C40B N42B 161(4) . . . . ? O80A S79A C78A C73A 40(2) . . . . ? O80A S79A C78A C77A -140(2) . . . . ? C561 N560 C558 O559 21(12) . . . . ? C561 N560 C558 C556 -153(6) . . . . ? C440 C439 C438 C445 -178.3(8) . . . . ? C440 C439 C438 N437 0.0 . . . . ? C440 C435 C434 C433 180.0 . . . . ? C439 C440 C435 C436 0.0 . . . . ? C439 C440 C435 C434 180.0 . . . . ? C439 C438 N437 C436 0.0 . . . . ? C438 C445 N447 C448 -179(10) . . . . ? C438 N437 C436 C435 0.0 . . . . ? C438 N437 C436 C431 180.0 . . . . ? N437 C436 C435 C440 0.0 . . . . ? N437 C436 C435 C434 180.0 . . . . ? N437 C436 C431 N430 1.1(15) . . . . ? N437 C436 C431 C432 180.0 . . . . ? C436 C435 C434 C433 0.0 . . . . ? C435 C440 C439 C438 0.0 . . . . ? C435 C436 C431 N430 -178.9(15) . . . . ? C435 C436 C431 C432 0.0 . . . . ? C435 C434 C433 C432 0.0 . . . . ? C434 C433 C432 C431 0.0 . . . . ? C433 C432 C431 N430 178.6(19) . . . . ? C433 C432 C431 C436 0.0 . . . . ? C431 N430 C428 O429 -8(4) . . . . ? C431 N430 C428 C421 173.5(19) . . . . ? C431 C436 C435 C440 180.0 . . . . ? C431 C436 C435 C434 0.0 . . . . ? O443 S441 C440 C439 -96(5) . . . . ? O443 S441 C440 C435 89(5) . . . . ? O444 S441 C440 C439 14(4) . . . . ? O444 S441 C440 C435 -161(4) . . . . ? C349 C348 C347 C346 169(5) . . . . ? C735 C734 C733 C738 179(4) . . . . ? C735 C734 C733 N732 -53(6) . . . . ? C549 C548 C547 N546 -39(7) . . . . ? C549 C548 C547 C553 69(5) . . . . ?