#------------------------------------------------------------------------------ #$Date: 2021-08-05 03:35:14 +0300 (Thu, 05 Aug 2021) $ #$Revision: 267947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564323.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_1564323 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 '0.13(C58 H54 N16 O21 S3), 0.13(C57 H52 N16 O19 S3), 0.13(C57 H49 N16 O18.62 S3), 0.13(C60 H58 N16 O19 S3), 0.25(C59 H60 N15 O18 S3), 0.13(C58 H54 N16 O19 S3), 0.13(C58 H52 N15 O18 S3.03)' _chemical_formula_sum 'C58.25 H54.88 N15.62 O18.83 S3.02' _chemical_formula_weight 1371.88 _chemical_name_common peptide-Foldamer-hybrid _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 2020-06-16 _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 90.9437(6) _cell_angle_beta 92.5505(6) _cell_angle_gamma 91.4316(6) _cell_formula_units_Z 8 _cell_length_a 26.4540(2) _cell_length_b 27.9371(2) _cell_length_c 30.9544(2) _cell_measurement_reflns_used 95050 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.42 _cell_measurement_theta_min 1.72 _cell_volume 22843.5(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)' _computing_data_collection MxCUBE _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.877 _diffrn_measured_fraction_theta_max 0.877 _diffrn_measurement_device_type 'Dectris Pilatus 6M' _diffrn_measurement_method \w-scans _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.97625 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0585 _diffrn_reflns_Laue_measured_fraction_full 0.877 _diffrn_reflns_Laue_measured_fraction_max 0.877 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 95050 _diffrn_reflns_point_group_measured_fraction_full 0.821 _diffrn_reflns_point_group_measured_fraction_max 0.821 _diffrn_reflns_theta_full 27.419 _diffrn_reflns_theta_max 27.419 _diffrn_reflns_theta_min 1.715 _diffrn_source 'PetraIII DESY Hamburg' _exptl_absorpt_coefficient_mu 0.270 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 0.798 _exptl_crystal_description needle _exptl_crystal_F_000 5699 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.312 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.036 _refine_ls_abs_structure_details ; Flack x determined using 15387 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.126(14) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 5927 _refine_ls_number_reflns 65936 _refine_ls_number_restraints 559 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0707 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1511P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1984 _refine_ls_wR_factor_ref 0.2200 _reflns_Friedel_coverage 0.872 _reflns_Friedel_fraction_full 0.765 _reflns_Friedel_fraction_max 0.765 _reflns_number_gt 44786 _reflns_number_total 65936 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03640h2.cif _cod_data_source_block c3sd382dc_w1__sq _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Empirical' was changed to 'empirical' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 22843.4(3) _cod_database_code 1564323 _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 At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances S124-C123 1.82 with sigma of 0.02 S451-O453 = S451-O452 = S451-O454 1.46 with sigma of 0.02 S651-O652 = S651-O654 1.46 with sigma of 0.02 C190-N191 = S424-O425 = S424-O426 1.46 with sigma of 0.02 C305-C304 = S52_$1-O53_$1 1.46 with sigma of 0.02 C669-C668 1.54 with sigma of 0.02 C128-O129 1.22 with sigma of 0.02 C128-C121 1.54 with sigma of 0.02 C562-C563 1.54 with sigma of 0.02 S151-O153 1.46 with sigma of 0.02 C300-C301 1.54 with sigma of 0.02 C480-C481 1.54 with sigma of 0.02 S151-O153 = S151-O152 1.46 with sigma of 0.02 S124-O127 = S124-O125 1.46 with sigma of 0.02 C683-C681 1.54 with sigma of 0.02 O77-C76 1.24 with sigma of 0.02 C283-C282 1.54 with sigma of 0.02 S651-O653 1.46 with sigma of 0.02 S124-O125 = S124-O127 1.46 with sigma of 0.02 O54-O55 2.8 with sigma of 0.02 O452-O454 2.8 with sigma of 0.02 O454-O453 2.8 with sigma of 0.02 O452-O453 2.8 with sigma of 0.02 N461-C459 1.32 with sigma of 0.02 O54-O53 2.8 with sigma of 0.02 O55-O54 2.8 with sigma of 0.02 O55-O53 2.8 with sigma of 0.02 C391-C392 1.54 with sigma of 0.02 O125-O127 2.8 with sigma of 0.02 C185-C184 1.54 with sigma of 0.02 C180-C179 1.54 with sigma of 0.02 C179-C178 1.54 with sigma of 0.02 C480-C482 1.54 with sigma of 0.02 N89-C87 1.32 with sigma of 0.02 N84-C85 1.32 with sigma of 0.02 C464-C463 1.54 with sigma of 0.02 C764-C765 = C766-C765 = C263-C262 = C263-C264 1.54 with sigma of 0.02 C600-C601 1.53 with sigma of 0.02 O670-C669 1.43 with sigma of 0.02 C363-C362 1.54 with sigma of 0.02 C363-C364 1.54 with sigma of 0.02 S393-C392 1.88 with sigma of 0.02 N277-C278 1.47 with sigma of 0.02 C85-C86 = C81-C80 1.54 with sigma of 0.02 C60-C59 1.47 with sigma of 0.02 C380-C379 = C381-C380 1.54 with sigma of 0.02 C381-C382 1.54 with sigma of 0.02 C564-C563 1.54 with sigma of 0.02 C273-C274 1.54 with sigma of 0.02 O276-C275 1.24 with sigma of 0.02 C74-C75 1.54 with sigma of 0.02 O653-O652 2.8 with sigma of 0.02 O653-O654 2.8 with sigma of 0.02 O654-O652 2.8 with sigma of 0.02 N686-C687 1.47 with sigma of 0.02 C687-C688 1.54 with sigma of 0.02 C63-C66 1.53 with sigma of 0.02 C6-C5 1.54 with sigma of 0.02 C10-C12 1.53 with sigma of 0.02 C465-C462 1.53 with sigma of 0.02 C565-C562 1.53 with sigma of 0.02 C559-C558 1.53 with sigma of 0.02 C483-C478 1.53 with sigma of 0.02 S151-O154 = S151-O152 = S151-O153 1.46 with sigma of 0.02 O154-O152 2.8 with sigma of 0.02 O152-O153 2.8 with sigma of 0.02 O153-O154 2.8 with sigma of 0.02 S151-O154 1.46 with sigma of 0.02 C150-O154 2.61 with sigma of 0.02 S124-O126 1.46 with sigma of 0.02 S151-C150 1.8 with sigma of 0.02 C123-O126 2.6 with sigma of 0.02 C117-O126 3 with sigma of 0.02 C150-S151 1.8 with sigma of 0.02 O126-O127 2.8 with sigma of 0.02 C689-O690 1.24 with sigma of 0.02 C689-N691 1.32 with sigma of 0.02 C689-C687 1.54 with sigma of 0.02 C163-C162 1.54 with sigma of 0.02 C764-C767 1.53 with sigma of 0.02 C174-C173 1.53 with sigma of 0.02 O55-S52 1.46 with sigma of 0.02 O54-S52 1.46 with sigma of 0.02 S52-O53 1.46 with sigma of 0.02 C671-O672 1.24 with sigma of 0.02 C445-O453 3 with sigma of 0.02 C445-S451 2.74 with sigma of 0.02 C671-N673 1.32 with sigma of 0.02 C668-C671 1.53 with sigma of 0.02 C679-C684 1.53 with sigma of 0.02 C574-C575 1.53 with sigma of 0.02 C574-N573 1.47 with sigma of 0.02 N467-C469 1.47 with sigma of 0.02 N477-C478 1.47 with sigma of 0.02 C458-N457 1.47 with sigma of 0.02 C159-C158 1.54 with sigma of 0.02 N161-C159 1.32 with sigma of 0.02 C275-C273 1.54 with sigma of 0.02 C538-C536 1.49 with sigma of 0.02 C368-N367 1.47 with sigma of 0.02 C386-C388 1.54 with sigma of 0.02 C301-O302 1.24 with sigma of 0.02 C32-N31 1.47 with sigma of 0.02 N31-C29 1.32 with sigma of 0.02 C459-C458 1.54 with sigma of 0.02 C338-C336 1.49 with sigma of 0.02 O339-C338 1.24 with sigma of 0.02 N157-C158 1.47 with sigma of 0.02 C473-C474 1.54 with sigma of 0.02 C536-C538 1.49 with sigma of 0.02 C755-C757 1.49 with sigma of 0.02 C321-C328 1.49 with sigma of 0.02 N183-C184 1.47 with sigma of 0.02 C186-C184 1.53 with sigma of 0.02 N183-C181 1.32 with sigma of 0.02 O798-C796 1.27 with sigma of 0.02 N31-C32 1.47 with sigma of 0.01 C184-N183 1.47 with sigma of 0.01 C336-C338 1.49 with sigma of 0.01 S451-C445 \\sim S451-C449 with sigma of 0.02 S151-C149 \\sim S151-C145 with sigma of 0.02 3. Restrained planarity C123, S124, C122, C119, C118, N120, C121 with sigma of 0.1 O677, C676, N678, C674 with sigma of 0.1 O165, C164, N166, C162 with sigma of 0.1 O672, C671, N673, C668 with sigma of 0.1 C674, N673, C671, O672, C668 with sigma of 0.1 C591, C592, O593, N594 with sigma of 0.1 C796, O798, O797, C795 with sigma of 0.1 C189, C190, O192, N191 with sigma of 0.1 N691, C689, O690, C687 with sigma of 0.1 N21, C22, C29, C23 with sigma of 0.1 N31, C29, O30, C22 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints S394 \\sim C392: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(O652) = Uanis(O653) = Uanis(O654) Uanis(O627) = Uanis(O626) = Uanis(O625) Uanis(C755) = Uanis(C756) Uanis(C19) = Uanis(C24) Uanis(C221) = Uanis(C222) Uanis(C407) = Uanis(C408) Uanis(C609) = Uanis(C606) Uanis(N38) = Uanis(C36) = Uanis(C35) = Uanis(C34) Uanis(C333) = Uanis(C332) Uanis(C236) = Uanis(C235) Uanis(C245) = Uanis(C250) Uanis(C123) = Uanis(C122) Uanis(O452) = Uanis(O453) Uanis(C114) = Uanis(C115) = Uanis(C116) = Uanis(C117) = Uanis(C119) = Uanis(C118) = Uanis(N120) = Uanis(C121) = Uanis(C122) = Uanis(C123) Uanis(N390) = Uanis(C391) Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C51) = Uanis(C50) = Uanis(C49) = Uanis(N48) = Uanis(C47) = Uanis(C42) Uanis(C459) = Uanis(N461) Uanis(N157) = Uanis(C158) 5. Rigid body (RIGU) restrains C701, C700 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C108, C109, N110, C105, C106, C107 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C115, C116, C117, C119, C123, C122, C121, N120, C118, C114 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C128, O129, N130 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N203, C201, C204 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C359, C358, O360, N361 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C392, S394 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C600, S694, C693 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C601, O602, N603 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O702, C700, C701, N703 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C742, C743, C744, C741, C746, C745, N747, C755, C756, C750 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O102, C101, C100, N103 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N157, C155, O156 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C121, N120, C118, C119, C123, C122, C117, C116, C115, C114 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S694, C600 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C665, C662, N661 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O666, C665, C662, N667 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C128, C121, O129, N130 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O160, C159, N161 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C158, N157 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N277, C278, C279 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N390, C391 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C459, N461, C462 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S694, C600, C693 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O602, C601, N603 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C600, S694 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N691, C692, C693 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C301, C300, S393, S394 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C601, N603, C600 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O452, S451, O453, O454 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N38, C37 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N710, C707 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N103, C104 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N161, C159 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N277, C278 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S394, C392 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Uiso: C81(0.28) 7.a Ternary CH refined with riding coordinates: C586(H586), C69(H69), C574(H574), C662(H662), C775(H775), C486(H486), C568(H568), C184(H184), C374(H374), C579(H579), C591(H591), C764(H764), C789(H789), C90(H90), C386(H386), C770(H770), C469(H469), C189(H189), C379(H379), C668(H668), C473(H473), C784(H784), C478(H478), C268(H268), C287(H287), C362(H362), C273(H273), C674(H674), C262(H262), C63(H63), C462(H462), C282(H282), C368(H368), C85(H85), C162(H162), C480(H480), C74(H74), C679(H679), C681(H681), C79(H79), C562(H562), C687(H687), C167(H167), C177(H177) 7.b Secondary CH2 refined with riding coordinates: C400(H40A,H40B), C504(H50A,H50B), C569(H56A,H56B), C404(H40C,H40D), C531(H53A, H53B), C204(H20B,H20C), C500(H50C,H50D), C790(H79A,H79B), C231(H23A,H23B), C320(H32A,H32B), C94(H94A,H94B), C580(H58D,H58E), C104(H10A,H10B), C731(H73A, H73B), C194(H19A,H19B), C32(H32C,H32D), C600(H60A,H60B), C631(H63A,H63B), C200(H20D,H20E), C331(H33A,H33B), C658(H65A,H65B), C596(H59A,H59B), C704(H70A, H70B), C760(H76A,H76B), C1(H1A,H1B), C492(H49A,H49B), C269(H26A,H26B), C380(H38A,H38B), C70(H70E,H70F), C369(H36A,H36B), C5(H5A,H5B), C288(H28A,H28B), C771(H77A,H77B), C479(H47A,H47B), C700(H70C,H70D), C100(H10C,H10D), C131(H13A, H13B), C158(H15A,H15B), C431(H43A,H43B), C693(H69A,H69B), C59(H59C,H59D), C795(H79C,H79D), C458(H45A,H45B), C263(H26C,H26D), C64(H64A,H64B), C669(H66A, H66B), C680(H68A,H68B), C604(H60C,H60D), C363(H36C,H36D), C358(H35A,H35B), C558(H55A,H55B), C304(H30A,H30B), C663(H66C,H66D), C563(H56C,H56D), C765(H76C, H76D), C463(H46A,H46B), C178(H17A,H17B), C80(H80A,H80B), C258(H25A,H25B) 7.c Aromatic/amide H refined with riding coordinates: N513(H513), N640(H640), C515(H515), C516(H516), C517(H517), C522(H522), C508(H508), C507(H507), C506(H506), N230(H230), N213(H213), N354(H354), N613(H613), N740(H740), N713(H713), N503(H503), C635(H635), C634(H634), C633(H633), N530(H530), C408(H408), C407(H407), C406(H406), N340(H340), N585(H585), C208(H20A), N68(H68), C535(H535), C534(H534), C533(H533), C642(H642), C643(H643), C644(H644), C649(H649), C721(H721), N703(H703), N730(H730), C222(H222), C217(H217), C216(H216), C215(H215), N361(H361), N630(H630), C206(H206), N261(H261), N4(H4), C615(H615), C207(H207), N540(H540), C756(H756), C742(H742), C743(H743), C744(H744), N567(H567), N759(H759), N403(H403), C717(H717), C716(H716), C715(H715), N657(H657), N590(H590), N774(H774), N763(H763), N769(H769), N31(H31), N467(H467), N783(H783), N413(H413), N14(H14), C622(H622), N661(H661), N378(H378), N578(H578), N485(H485), N103(H103), C322(H322), N203(H203), C135(H135), C134(H134), C133(H133), C606(H606), N385(H385), N788(H788), N58(H58), N140(H140), N477(H477), N440(H440), N267(H267), N367(H367), C608(H608), N490(H490), C108(H108), C107(H107), C106(H106), N373(H373), C315(H315), N573(H573), N330(H330), C43(H43), C44(H44), C45(H45), C50(H50), N794(H794), N188(H188), C308(H308), C307(H307), C306(H306), N62(H62), N89(H89), N779(H779), N84(H84), N286(H286), N603(H603), C444(H444), C443(H443), C442(H442), C449(H449), N430(H430), C616(H616), C607(H607), N41(H41), N166(H166), N73(H73), C35(H35), C34(H34), C36(H36), C16(H16), C17(H17), C18(H18), C23(H23), C415(H415), C416(H416), C417(H417), C422(H422), N113(H113), N667(H667), N272(H272), C317(H317), C617(H617), C316(H316), C733(H733), C735(H735), C734(H734), N172(H172), N673(H673), N390(H390), N157(H157), C9(H9), C8(H8), C7(H7), N281(H281), N594(H594), N292(H292), N461(H461), N561(H561), N472(H472), N277(H277), N161(H161), N78(H78), C142(H142), C143(H143), C144(H144), C149(H149), N678(H678), C115(H115), C116(H116), C117(H117), C122(H122), N176(H176), C435(H435), C434(H434), C433(H433), N457(H457), N557(H557), C549(H549), C542(H542), C543(H543), C544(H544), N303(H303), C708(H708), C707(H707), C706(H706), N355(H355), C349(H349), C344(H344), C343(H343), C342(H342), N257(H257), C334(H334), C335(H335), C333(H333), N240(H240), C249(H249), C244(H244), C243(H243), C242(H242), N130(H130), C234(H234), C233(H233), C235(H235), N686(H686), N183(H183), N691(H691) 7.d Fitted hexagon refined as free rotating group: N510(C509,C508,C507,C506,C505), C636(C635,C634,C633,C632,N637), N410(C409, C408,C407,C406,C405), N537(C536,C535,C534,C533,C532), C714(C727,C718,C717,C716, C715), C623(C618,C619,N620,C621,C622), C319(N320,C321,C322,C323,C318), C136(C135,C134,C133,C132,N137), N110(C109,C108,C107,C106,C105), N310(C309,C308, C307,C306,C305), C35(C34,C33,N38,C37,C36), C733(C732,N737,C736,C735,C734), C10(C9,C8,C7,C6,N11), N437(C436,C435,C434,C433,C432), C709(C708,C707,C706,C705, N710), C234(C233,C232,N237,C236,C235) 7.e Tetrahedral OH refined with riding coordinates: O71(H71), O570(H570), O208(H208), O370(H370), O270(H270), O772(H772), O169(H169), O670(H670) 7.f Naphthalene refined as free rotating group: C514(C515,C516,C517,C518,C519,N520,C521,C522,C523), C641(C642,C643,C644,C645, C646,N647,C648,C649,C650), C223(C222,C221,N220,C219,C218,C217,C216,C215,C214), N747(C755,C756,C750,C745,C746,C741,C742,C743,C744), C42(C43,C44,C45,C46,C47, N48,C49,C50,C51), C444(C443,C442,C441,C446,C445,C450,C449,C448,N447), C15(C16, C17,C18,C19,C20,N21,C22,C23,C24), C414(C415,C416,C417,C418,C419,N420,C421,C422, C423), C141(C142,C143,C144,C145,C146,N147,C148,C149,C150), C114(C115,C116,C117, C119,C118,N120,C121,C122,C123), N547(C548,C549,C550,C545,C546,C541,C542,C543, C544), C350(C349,C348,N347,C346,C345,C344,C343,C342,C341), C250(C249,C248,N247, C246,C245,C244,C243,C242,C241) 7.g Idealised Me refined as rotating group: C587(H58A,H58B,H58C), C675(H67A,H67B,H67C), C575(H57A,H57B,H57C), C375(H37A, H37B,H37C), C487(H48A,H48B,H48C), C785(H78A,H78B,H78C), C582(H58F,H58G,H58H), C482(H48D,H48E,H48F), C682(H68C,H68D,H68E), C683(H68F,H68G,H68H), C185(H18A, H18B,H18C), C387(H38C,H38D,H38E), C283(H28C,H28D,H28E), C75(H75A,H75B,H75C), C776(H77C,H77D,H77E), C474(H47C,H47D,H47E), C180(H18D,H18E,H18F), C274(H27A, H27B,H27C), C688(H68I,H68J,H68K), C481(H48G,H48H,H48I), C86(H86A,H86B,H86C), C382(H38F,H38G,H38H) ; _shelx_res_file ; TITL c3sd382dc_w1_ in P1 #1 c3sd382dc_w1__sq.res created by SHELXL-2018/3 at 15:08:20 on 16-Jun-2020 REM Best SHELXD solution FINAL CC 74.77 REM Fragments: 111 97 94 94 79 78 74 38 14 12 12 7 6 4 3 2 2 2 2 2 2 2 1 1 1 1 REM reset to P1 #1 CELL 0.97625 26.454035 27.937055 30.954397 90.9437 92.5505 91.4316 ZERR 8 0.000202 0.000223 0.000246 0.0006 0.0006 0.0006 LATT -1 SFAC C H N O S DISP C 0.0077 0.0034 26.0768 DISP O 0.0228 0.0125 83.7315 DISP S 0.1984 0.2317 1418.2998 UNIT 466 439 125 150.61 24.17 EQIV $1 1+X,+Y,+Z DFIX 1.82 S124 C123 DFIX 1.46 S451 O453 S451 O452 S451 O454 DFIX 1.46 S651 O652 S651 O654 DFIX 1.46 C190 N191 S424 O425 S424 O426 DFIX 1.46 C305 C304 S52_$1 O53_$1 DFIX 1.54 C669 C668 DFIX 1.22 C128 O129 DFIX 1.54 C128 C121 DFIX 1.54 C562 C563 DFIX 1.46 S151 O153 DFIX 1.54 C300 C301 DFIX 1.54 C480 C481 DFIX 1.46 S151 O153 S151 O152 DFIX 1.46 S124 O127 S124 O125 DFIX 1.54 C683 C681 DFIX 1.24 O77 C76 DFIX 1.54 C283 C282 DFIX 1.46 S651 O653 DFIX 1.46 S124 O125 S124 O127 DFIX 2.8 O54 O55 DFIX 2.8 O452 O454 DFIX 2.8 O454 O453 DFIX 2.8 O452 O453 DFIX 1.32 N461 C459 DFIX 2.8 O54 O53 DFIX 2.8 O55 O54 DFIX 2.8 O55 O53 DFIX 1.54 C391 C392 DFIX 2.8 O125 O127 DFIX 1.54 C185 C184 DFIX 1.54 C180 C179 DFIX 1.54 C179 C178 DFIX 1.54 C480 C482 DFIX 1.32 N89 C87 DFIX 1.32 N84 C85 DFIX 1.54 C464 C463 DFIX 1.54 C764 C765 C766 C765 C263 C262 C263 C264 DFIX 1.53 C600 C601 DFIX 1.43 O670 C669 DFIX 1.54 C363 C362 DFIX 1.54 C363 C364 DFIX 1.88 S393 C392 DFIX 1.47 N277 C278 DFIX 1.54 C85 C86 C81 C80 DFIX 1.47 C60 C59 DFIX 1.54 C380 C379 C381 C380 DFIX 1.54 C381 C382 DFIX 1.54 C564 C563 DFIX 1.54 C273 C274 DFIX 1.24 O276 C275 DFIX 1.54 C74 C75 DFIX 2.8 O653 O652 DFIX 2.8 O653 O654 DFIX 2.8 O654 O652 DFIX 1.47 N686 C687 DFIX 1.54 C687 C688 DFIX 1.53 C63 C66 DFIX 1.54 C6 C5 DFIX 1.53 C10 C12 DFIX 1.53 C465 C462 DFIX 1.53 C565 C562 DFIX 1.53 C559 C558 DFIX 1.53 C483 C478 DFIX 1.46 S151 O154 S151 O152 S151 O153 DFIX 2.8 O154 O152 DFIX 2.8 O152 O153 DFIX 2.8 O153 O154 DFIX 1.46 S151 O154 DFIX 2.61 C150 O154 DFIX 1.46 S124 O126 DFIX 1.8 S151 C150 DFIX 2.6 C123 O126 DFIX 3 C117 O126 DFIX 1.8 C150 S151 DFIX 2.8 O126 O127 DFIX 1.24 C689 O690 DFIX 1.32 C689 N691 DFIX 1.54 C689 C687 DFIX 1.54 C163 C162 DFIX 1.53 C764 C767 DFIX 1.53 C174 C173 DFIX 1.46 O55 S52 DFIX 1.46 O54 S52 DFIX 1.46 S52 O53 DFIX 1.24 C671 O672 DFIX 3 C445 O453 DFIX 2.74 C445 S451 DFIX 1.32 C671 N673 DFIX 1.53 C668 C671 DFIX 1.53 C679 C684 DFIX 1.53 C574 C575 DFIX 1.47 C574 N573 DFIX 1.47 N467 C469 DFIX 1.47 N477 C478 DFIX 1.47 C458 N457 DFIX 1.54 C159 C158 DFIX 1.32 N161 C159 DFIX 1.54 C275 C273 DFIX 1.49 C538 C536 DFIX 1.47 C368 N367 DFIX 1.54 C386 C388 DFIX 1.24 C301 O302 DFIX 1.47 C32 N31 DFIX 1.32 N31 C29 DFIX 1.54 C459 C458 DFIX 1.49 C338 C336 DFIX 1.24 O339 C338 DFIX 1.47 N157 C158 DFIX 1.54 C473 C474 DFIX 1.49 C536 C538 DFIX 1.49 C755 C757 DFIX 1.49 C321 C328 DFIX 1.47 N183 C184 DFIX 1.53 C186 C184 DFIX 1.32 N183 C181 DFIX 1.27 O798 C796 DFIX 1.47 0.01 N31 C32 DFIX 1.47 0.01 C184 N183 DFIX 1.49 0.01 C336 C338 SADI S451 C445 S451 C449 SADI S151 C149 S151 C145 FLAT C123 S124 C122 C119 C118 N120 C121 FLAT O677 C676 N678 C674 FLAT O165 C164 N166 C162 FLAT O672 C671 N673 C668 FLAT C674 N673 C671 O672 C668 FLAT C591 C592 O593 N594 FLAT C796 O798 O797 C795 FLAT C189 C190 O192 N191 FLAT N691 C689 O690 C687 FLAT N21 C22 C29 C23 FLAT N31 C29 O30 C22 SIMU S394 C392 RIGU C701 C700 RIGU C108 C109 N110 C105 C106 C107 RIGU C115 C116 C117 C119 C123 C122 C121 N120 C118 C114 RIGU C128 O129 N130 RIGU N203 C201 C204 RIGU C359 C358 O360 N361 RIGU C392 S394 RIGU C600 S694 C693 RIGU C601 O602 N603 RIGU O702 C700 C701 N703 RIGU C742 C743 C744 C741 C746 C745 N747 C755 C756 C750 RIGU O102 C101 C100 N103 RIGU N157 C155 O156 RIGU C121 N120 C118 C119 C123 C122 C117 C116 C115 C114 RIGU S694 C600 RIGU C665 C662 N661 RIGU O666 C665 C662 N667 RIGU C128 C121 O129 N130 RIGU O160 C159 N161 RIGU C158 N157 RIGU N277 C278 C279 RIGU N390 C391 RIGU C459 N461 C462 RIGU S694 C600 C693 RIGU O602 C601 N603 RIGU C600 S694 RIGU N691 C692 C693 RIGU C301 C300 S393 S394 RIGU C601 N603 C600 RIGU O452 S451 O453 O454 RIGU N38 C37 RIGU N710 C707 RIGU N103 C104 RIGU N161 C159 RIGU N277 C278 RIGU S394 C392 EADP O652 O653 O654 EADP O627 O626 O625 EADP C755 C756 EADP C19 C24 EADP C221 C222 EADP C407 C408 EADP C609 C606 EADP N38 C36 C35 C34 EADP C333 C332 EADP C236 C235 EADP C245 C250 EADP C123 C122 EADP O452 O453 EADP C114 C115 C116 C117 C119 C118 N120 C121 C122 C123 EADP N390 C391 EADP C43 C44 C45 C46 C51 C50 C49 N48 C47 C42 EADP C459 N461 EADP N157 C158 L.S. 15 0 3164 PLAN 700 LIST 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.151100 FVAR 1.08013 S791 5 1.012595 0.117922 -0.721994 11.00000 0.12551 0.13640 = 0.16760 -0.01162 0.01946 0.00603 S289 5 0.551788 0.650263 -0.192627 11.00000 0.12751 0.14276 = 0.15528 0.00634 0.00047 0.00688 S193 5 0.308957 0.461236 0.007974 11.00000 0.13308 0.13873 = 0.15887 0.00531 0.02570 0.01191 S597 5 0.532580 0.157171 -0.335971 11.00000 0.13525 0.13714 = 0.15323 0.00695 -0.00783 0.03144 S493 5 0.271684 0.336405 -0.531787 11.00000 0.17160 0.12199 = 0.16615 0.00255 -0.04461 0.01928 S95 5 0.034359 0.668774 0.176210 11.00000 0.12041 0.14751 = 0.17639 0.00149 -0.00505 0.02709 S524 5 0.434228 -0.083744 -0.366998 11.00000 0.23437 0.11549 = 0.13987 0.02025 0.01586 0.00346 S224 5 0.452117 0.884985 -0.167178 11.00000 0.17088 0.12397 = 0.18197 0.02865 -0.01625 -0.00910 S723 5 0.953089 0.368461 -0.672810 11.00000 0.16602 0.11843 = 0.24134 0.01889 0.01184 0.02919 S324 5 0.733364 0.831229 0.211891 11.00000 0.17206 0.19082 = 0.18406 -0.03485 0.01949 0.01098 S551 5 0.298333 -0.046312 -0.587600 11.00000 0.19394 0.18677 = 0.20737 -0.08329 0.00525 0.00183 S251 5 0.345119 0.848487 0.054179 11.00000 0.19999 0.18379 = 0.19583 -0.07365 0.00450 0.01909 S351 5 0.617365 0.582537 0.172147 11.00000 0.18789 0.17445 = 0.21532 0.06618 -0.01590 0.00966 S25 5 -0.037438 0.428718 0.111168 11.00000 0.16765 0.14708 = 0.28694 0.02154 -0.03951 0.01830 S694 5 0.782463 -0.058729 -0.537745 11.00000 0.28441 0.19750 = 0.18687 0.01565 0.01915 0.06123 S624 5 0.663944 0.056704 -0.759553 11.00000 0.21040 0.19855 = 0.13862 -0.01869 0.01846 0.01773 N513 3 0.428144 0.096423 -0.494806 11.00000 0.08222 0.17129 = 0.06889 0.02611 0.00041 0.03175 AFIX 43 H513 2 0.426843 0.113666 -0.471629 11.00000 -1.20000 AFIX 0 O639 4 0.548266 0.148223 -0.447677 11.00000 0.10529 0.14024 = 0.12415 -0.00732 0.00569 0.04040 S651 5 0.558970 0.281771 -0.678116 11.00000 0.37467 0.16953 = 0.23084 0.06953 -0.02691 -0.00600 N210 3 0.475083 0.616456 -0.039292 11.00000 0.08837 0.11178 = 0.10575 0.00633 -0.01892 0.00568 O212 4 0.470675 0.708035 0.041819 11.00000 0.11179 0.15332 = 0.11377 -0.01482 -0.01342 0.01799 O612 4 0.687976 0.219375 -0.539589 11.00000 0.09850 0.12827 = 0.15858 -0.02674 0.00161 0.00709 O512 4 0.430415 0.100830 -0.567385 11.00000 0.10431 0.13272 = 0.13534 0.02462 0.01309 0.02968 N640 3 0.555896 0.132275 -0.521240 11.00000 0.05913 0.17134 = 0.09062 0.02376 0.00258 0.00500 AFIX 43 H640 2 0.556041 0.109119 -0.539885 11.00000 -1.20000 AFIX 116 C514 1 0.428591 0.047546 -0.488643 11.00000 0.06826 0.10873 = 0.08743 0.02992 -0.00657 -0.00633 C515 1 0.432427 0.011865 -0.520068 11.00000 0.07403 0.17237 = 0.11614 -0.02682 -0.01564 0.04431 AFIX 43 H515 2 0.434145 0.019944 -0.549001 11.00000 -1.20000 AFIX 115 C516 1 0.433694 -0.035889 -0.508249 11.00000 0.12553 0.08475 = 0.17429 -0.00550 0.00928 0.01110 AFIX 43 H516 2 0.436261 -0.059762 -0.529275 11.00000 -1.20000 AFIX 115 C517 1 0.431125 -0.047964 -0.465005 11.00000 0.13546 0.13005 = 0.13196 0.02733 -0.00062 0.04016 AFIX 43 H517 2 0.431973 -0.079915 -0.457098 11.00000 -1.20000 AFIX 115 C518 1 0.427289 -0.012284 -0.433579 11.00000 0.13980 0.08277 = 0.12661 0.03866 0.02356 0.03474 C519 1 0.426022 0.035471 -0.445397 11.00000 0.08536 0.14462 = 0.14825 0.03925 -0.00798 0.01732 N520 3 0.422186 0.071153 -0.413973 11.00000 0.06105 0.09513 = 0.11927 -0.01067 -0.01047 0.00582 C521 1 0.419617 0.059080 -0.370729 11.00000 0.08086 0.16207 = 0.11576 0.03058 -0.01202 0.01357 C522 1 0.420884 0.011326 -0.358909 11.00000 0.11981 0.11986 = 0.14470 0.05058 0.02679 0.01426 AFIX 43 H522 2 0.419166 0.003248 -0.329975 11.00000 -1.20000 AFIX 115 C523 1 0.424720 -0.024356 -0.390333 11.00000 0.15683 0.14150 = 0.14882 0.01784 0.03287 0.02067 AFIX 0 C205 1 0.477242 0.568380 -0.043134 11.00000 0.09461 0.11767 = 0.14554 0.02893 -0.00614 0.00887 AFIX 66 N510 3 0.437941 0.191075 -0.486613 11.00000 0.07817 0.12526 = 0.15164 0.03559 0.00413 0.03480 C509 1 0.430533 0.172296 -0.528342 11.00000 0.12737 0.14200 = 0.07372 0.00052 -0.01182 0.03373 C508 1 0.427154 0.202803 -0.563318 11.00000 0.12587 0.14259 = 0.12319 0.02346 -0.00193 0.03407 AFIX 43 H508 2 0.422198 0.190238 -0.591237 11.00000 -1.20000 AFIX 65 C507 1 0.431183 0.252088 -0.556565 11.00000 0.17170 0.17136 = 0.19581 0.09255 -0.08348 -0.01259 AFIX 43 H507 2 0.428922 0.272499 -0.579967 11.00000 -1.20000 AFIX 65 C506 1 0.438590 0.270867 -0.514837 11.00000 0.11556 0.12062 = 0.16882 0.07393 -0.02629 0.02026 AFIX 43 H506 2 0.441286 0.303843 -0.510319 11.00000 -1.20000 AFIX 65 C505 1 0.441969 0.240361 -0.479861 11.00000 0.07931 0.10939 = 0.16934 0.01394 -0.02631 0.03597 AFIX 0 PART 1 N230 3 0.424441 0.660408 -0.167388 11.00000 0.13179 0.08167 = 0.14706 0.00842 -0.03550 -0.03777 AFIX 43 H230 2 0.428044 0.660223 -0.139643 11.00000 -1.20000 AFIX 0 PART 0 N213 3 0.464733 0.710445 -0.033306 11.00000 0.08813 0.11215 = 0.09763 -0.00191 0.01335 0.00248 AFIX 43 H213 2 0.463012 0.691902 -0.055806 11.00000 -1.20000 AFIX 0 N610 3 0.683788 0.107845 -0.489035 11.00000 0.06319 0.19082 = 0.10915 0.00223 0.00663 0.00379 N354 3 0.720838 0.689850 0.041942 11.00000 0.11059 0.13137 = 0.12496 -0.00301 -0.00389 0.01026 AFIX 43 H354 2 0.716781 0.714238 0.025668 11.00000 -1.20000 AFIX 0 N613 3 0.679644 0.144592 -0.568187 11.00000 0.05964 0.11440 = 0.18313 -0.00209 0.03527 0.01096 AFIX 43 H613 2 0.675304 0.115906 -0.559133 11.00000 -1.20000 AFIX 0 O660 4 0.491803 -0.013646 -0.606661 11.00000 0.13498 0.14563 = 0.10961 0.00181 -0.00414 0.01690 C722 1 0.945095 0.307991 -0.659281 11.00000 0.12531 0.07913 = 0.18836 0.00243 -0.03956 -0.00608 N740 3 0.804020 0.122728 -0.578077 11.00000 0.08088 0.12949 = 0.12702 -0.01426 0.02332 0.01290 AFIX 43 H740 2 0.812645 0.140408 -0.599146 11.00000 -1.20000 AFIX 0 O758 4 0.814794 0.335222 -0.615159 11.00000 0.15523 0.13088 = 0.21624 -0.00926 -0.02387 0.02201 N713 3 0.933382 0.179291 -0.555408 11.00000 0.12952 0.09955 = 0.12481 0.00451 -0.02318 0.00184 AFIX 43 H713 2 0.928464 0.163369 -0.579303 11.00000 -1.20000 AFIX 0 O729 4 0.917262 0.195300 -0.750913 11.00000 0.13131 0.14239 = 0.13718 0.01572 0.03357 0.01458 C209 1 0.467004 0.634249 -0.000076 11.00000 0.10085 0.14762 = 0.13409 0.04021 -0.02419 -0.01028 O539 4 0.282715 0.226188 -0.506427 11.00000 0.09007 0.13821 = 0.15344 0.03083 -0.04562 0.01600 N503 3 0.492101 0.228392 -0.417622 11.00000 0.07819 0.12603 = 0.10810 -0.01277 -0.03079 0.00513 AFIX 43 H503 2 0.501089 0.202826 -0.430762 11.00000 -1.20000 AFIX 0 O529 4 0.425046 0.094798 -0.302142 11.00000 0.14340 0.11571 = 0.12375 0.01656 -0.01244 0.00955 N337 3 0.610502 0.785671 -0.037179 11.00000 0.07365 0.16520 = 0.16658 -0.02194 -0.03944 0.00895 C609 1 0.682033 0.158244 -0.492175 11.00000 0.07777 0.18215 = 0.16150 0.00027 -0.00347 0.00254 AFIX 66 C636 1 0.553281 0.067067 -0.472262 11.00000 0.06327 0.18809 = 0.11639 0.05195 -0.00264 -0.01865 C635 1 0.546081 0.045625 -0.432726 11.00000 0.10818 0.16073 = 0.13910 0.02389 -0.01056 0.00566 AFIX 43 H635 2 0.537575 0.064124 -0.409004 11.00000 -1.20000 AFIX 65 C634 1 0.551592 -0.003465 -0.428644 11.00000 0.08456 0.12954 = 0.15158 0.01688 0.00357 0.00195 AFIX 43 H634 2 0.546774 -0.017810 -0.402191 11.00000 -1.20000 AFIX 65 C633 1 0.564305 -0.031113 -0.464098 11.00000 0.16191 0.09188 = 0.19923 -0.01044 -0.07946 -0.00119 AFIX 43 H633 2 0.567993 -0.063957 -0.461367 11.00000 -1.20000 AFIX 65 C632 1 0.571506 -0.009672 -0.503635 11.00000 0.10385 0.10919 = 0.12197 -0.00643 -0.01139 0.00361 N637 3 0.565995 0.039418 -0.507718 11.00000 0.09716 0.14441 = 0.11828 -0.00651 0.00425 0.01127 AFIX 0 N530 3 0.400603 0.140607 -0.358719 11.00000 0.10797 0.14400 = 0.13835 0.03277 0.01778 0.03506 AFIX 43 H530 2 0.396968 0.141124 -0.386454 11.00000 -1.20000 AFIX 66 N410 3 0.189763 0.159148 -0.574782 11.00000 0.06284 0.14218 = 0.18716 -0.03616 -0.02148 -0.00302 C409 1 0.181311 0.112403 -0.561632 11.00000 0.06336 0.20149 = 0.27367 -0.09090 -0.03043 -0.00072 C408 1 0.171859 0.075985 -0.592281 11.00000 0.13273 0.18291 = 0.16892 -0.08277 -0.06149 0.01952 AFIX 43 H408 2 0.166204 0.044710 -0.583483 11.00000 -1.20000 AFIX 65 C407 1 0.170860 0.086311 -0.636080 11.00000 0.13273 0.18291 = 0.16892 -0.08277 -0.06149 0.01952 AFIX 43 H407 2 0.164537 0.061944 -0.656585 11.00000 -1.20000 AFIX 65 C406 1 0.179312 0.133055 -0.649230 11.00000 0.15564 0.15316 = 0.23370 -0.08023 -0.09108 0.03112 AFIX 43 H406 2 0.178644 0.139964 -0.678534 11.00000 -1.20000 AFIX 65 C405 1 0.188764 0.169474 -0.618582 11.00000 0.10720 0.13751 = 0.15070 -0.04871 -0.05211 0.05015 AFIX 0 O71 4 0.030134 0.502853 0.284988 11.00000 0.16531 0.14362 = 0.23201 -0.04789 -0.09856 0.05709 AFIX 83 H71 2 0.032956 0.474595 0.291199 11.00000 -1.50000 AFIX 0 O339 4 0.576708 0.666294 -0.078246 11.00000 0.08738 0.14390 = 0.15758 -0.00973 -0.01065 -0.03114 O229 4 0.441139 0.702727 -0.228227 11.00000 0.12810 0.11802 = 0.14005 0.00083 0.02345 0.00583 C638 1 0.552995 0.121570 -0.480332 11.00000 0.08132 0.10277 = 0.19963 -0.01878 -0.02263 0.04865 N340 3 0.593984 0.695842 -0.011000 11.00000 0.09064 0.14896 = 0.17015 0.00499 -0.04667 0.00543 AFIX 43 H340 2 0.600263 0.722765 0.002271 11.00000 -1.20000 AFIX 0 N585 3 0.633506 0.036443 -0.243057 11.00000 0.13713 0.16861 = 0.09157 -0.00165 0.00156 0.04134 AFIX 43 H585 2 0.603596 0.025574 -0.238315 11.00000 -1.20000 AFIX 0 O527 4 0.490659 -0.091917 -0.372034 11.00000 0.28755 0.12790 = 0.15836 0.01641 -0.00794 0.08713 N719 3 0.926122 0.214070 -0.633116 11.00000 0.10161 0.10863 = 0.12265 -0.01146 0.00018 0.00441 O629 4 0.609049 -0.053669 -0.629922 11.00000 0.11445 0.13347 = 0.19912 -0.04081 0.00222 0.01869 C208 1 0.465880 0.605614 0.035558 11.00000 0.07482 0.12108 = 0.13084 0.00875 -0.00969 -0.01587 AFIX 43 H20A 2 0.463749 0.620263 0.062590 11.00000 -1.20000 AFIX 0 O570 4 0.533880 -0.032568 -0.232595 11.00000 0.19862 0.18205 = 0.14776 0.00686 -0.00386 0.00379 AFIX 83 H570 2 0.530326 -0.059086 -0.222006 11.00000 -1.50000 AFIX 0 C400 1 0.300495 0.302377 -0.575206 11.00000 0.11931 0.14640 = 0.16513 -0.04340 -0.00397 -0.01249 AFIX 23 H40A 2 0.323162 0.323151 -0.590609 11.00000 -1.20000 H40B 2 0.319975 0.276499 -0.563014 11.00000 -1.20000 AFIX 0 O572 4 0.528222 0.080127 -0.216065 11.00000 0.19551 0.12961 = 0.10728 0.02223 0.00893 0.00518 N68 3 -0.102764 0.535339 0.248216 11.00000 0.19736 0.11531 = 0.14742 0.02633 0.00261 0.05711 AFIX 43 H68 2 -0.095832 0.548605 0.224240 11.00000 -1.20000 AFIX 0 O312 4 0.726501 0.609467 0.039313 11.00000 0.09982 0.17835 = 0.14757 -0.01691 -0.01010 0.01707 O094 4 0.999251 0.193688 -0.840093 11.00000 0.13071 0.17521 = 0.14501 -0.01519 0.00604 -0.00039 AFIX 66 N537 3 0.341696 0.194674 -0.404192 11.00000 0.12189 0.11971 = 0.13768 0.00489 0.01015 0.03405 C536 1 0.314745 0.222598 -0.433474 11.00000 0.10522 0.10090 = 0.18807 0.02715 -0.03349 0.00970 C535 1 0.301904 0.268851 -0.421846 11.00000 0.09736 0.13227 = 0.15115 0.01543 0.01867 0.03330 AFIX 43 H535 2 0.283872 0.287534 -0.441438 11.00000 -1.20000 AFIX 65 C534 1 0.316015 0.287179 -0.380937 11.00000 0.11597 0.13036 = 0.24324 -0.00095 0.00271 0.03438 AFIX 43 H534 2 0.307423 0.318125 -0.373158 11.00000 -1.20000 AFIX 65 C533 1 0.342966 0.259254 -0.351655 11.00000 0.07997 0.12079 = 0.13283 -0.00518 0.01848 0.01967 AFIX 43 H533 2 0.352407 0.271517 -0.324284 11.00000 -1.20000 AFIX 65 C532 1 0.355807 0.213002 -0.363282 11.00000 0.11895 0.11591 = 0.13949 -0.00670 0.03958 0.01389 AFIX 0 O098 4 0.530652 0.711868 -0.318178 11.00000 0.18069 0.13331 = 0.12587 0.00949 -0.00897 0.01765 AFIX 116 C641 1 0.558784 0.179335 -0.536419 11.00000 0.09781 0.13668 = 0.12091 0.02062 -0.00585 0.00808 C642 1 0.566693 0.220953 -0.511553 11.00000 0.09211 0.13953 = 0.15486 -0.00277 0.00183 0.00444 AFIX 43 H642 2 0.569236 0.219334 -0.481554 11.00000 -1.20000 AFIX 115 C643 1 0.570800 0.264992 -0.531526 11.00000 0.09056 0.12908 = 0.15862 0.00458 0.00013 -0.00494 AFIX 43 H643 2 0.576091 0.292838 -0.514890 11.00000 -1.20000 AFIX 115 C644 1 0.566999 0.267414 -0.576365 11.00000 0.12887 0.13993 = 0.14297 0.01077 -0.00084 0.01842 AFIX 43 H644 2 0.569747 0.296879 -0.589728 11.00000 -1.20000 AFIX 115 C645 1 0.559090 0.225795 -0.601230 11.00000 0.12140 0.14746 = 0.12304 -0.00474 0.01377 0.02564 C646 1 0.554982 0.181756 -0.581258 11.00000 0.12146 0.13040 = 0.14100 0.02271 0.00601 0.01975 N647 3 0.547073 0.140137 -0.606122 11.00000 0.09464 0.13246 = 0.14087 0.01396 0.00215 0.00483 C648 1 0.543272 0.142557 -0.650960 11.00000 0.11548 0.13740 = 0.12678 0.01339 -0.00457 0.00360 C649 1 0.547379 0.186595 -0.670934 11.00000 0.10360 0.18618 = 0.11781 0.04411 -0.00057 0.01445 AFIX 43 H649 2 0.544836 0.188214 -0.700934 11.00000 -1.20000 AFIX 115 C650 1 0.555288 0.228214 -0.646070 11.00000 0.11222 0.11613 = 0.15094 -0.00336 0.00802 -0.00215 AFIX 0 C721 1 0.934569 0.275101 -0.688435 11.00000 0.08244 0.14547 = 0.18739 0.03595 0.01915 0.01002 AFIX 43 H721 2 0.931305 0.282923 -0.717496 11.00000 -1.20000 AFIX 0 C504 1 0.451398 0.256854 -0.435316 11.00000 0.15038 0.07871 = 0.09458 -0.00936 -0.01615 0.02273 AFIX 23 H50A 2 0.461133 0.290573 -0.434331 11.00000 -1.20000 H50B 2 0.421256 0.252365 -0.418960 11.00000 -1.20000 AFIX 0 O61 4 -0.188848 0.585775 0.141461 11.00000 0.10108 0.16929 = 0.19224 -0.01816 -0.01686 0.01982 N703 3 0.970343 0.048649 -0.641985 11.00000 0.08106 0.09695 = 0.20468 0.00795 -0.03434 0.00906 AFIX 43 H703 2 0.980107 0.075305 -0.629637 11.00000 -1.20000 AFIX 0 C201 1 0.540553 0.566294 -0.146807 11.00000 0.08254 0.07470 = 0.19230 0.01892 0.02700 0.00091 O225 4 0.428247 0.916385 -0.141244 11.00000 0.21150 0.09733 = 0.16404 -0.01109 -0.01001 0.01931 N730 3 0.889007 0.147862 -0.694639 11.00000 0.08172 0.17068 = 0.11944 -0.01113 -0.01293 0.01924 AFIX 43 H730 2 0.889261 0.145294 -0.666983 11.00000 -1.20000 AFIX 116 C223 1 0.455045 0.826447 -0.142297 11.00000 0.11109 0.13528 = 0.12846 -0.04265 -0.01998 -0.00414 C222 1 0.447987 0.789101 -0.172358 11.00000 0.11918 0.16064 = 0.14047 0.05436 0.02700 0.03583 AFIX 43 H222 2 0.444356 0.795627 -0.201681 11.00000 -1.20000 AFIX 115 C221 1 0.446356 0.742001 -0.158592 11.00000 0.11918 0.16064 = 0.14047 0.05436 0.02700 0.03583 N220 3 0.451783 0.732247 -0.114766 11.00000 0.05411 0.10414 = 0.16543 0.02904 0.01094 -0.00120 C219 1 0.458841 0.769592 -0.084705 11.00000 0.08249 0.07514 = 0.15698 -0.00411 -0.00802 -0.00512 C218 1 0.460472 0.816692 -0.098469 11.00000 0.13008 0.12657 = 0.08866 -0.02362 0.01447 0.00183 C217 1 0.467530 0.854039 -0.068410 11.00000 0.13751 0.14519 = 0.11814 0.04063 -0.00469 -0.01588 AFIX 43 H217 2 0.468621 0.885552 -0.077621 11.00000 -1.20000 AFIX 115 C216 1 0.472957 0.844286 -0.024583 11.00000 0.13114 0.07179 = 0.17803 -0.01030 -0.00535 -0.00470 AFIX 43 H216 2 0.477679 0.869273 -0.004471 11.00000 -1.20000 AFIX 115 C215 1 0.471326 0.797187 -0.010817 11.00000 0.10376 0.14963 = 0.13649 -0.02408 -0.01055 0.01571 AFIX 43 H215 2 0.474957 0.790662 0.018506 11.00000 -1.20000 AFIX 115 C214 1 0.464268 0.759841 -0.040877 11.00000 0.09185 0.13725 = 0.09608 0.03215 0.00126 0.02669 AFIX 0 O762 4 0.799419 0.215014 -0.727369 11.00000 0.12678 0.11003 = 0.20975 -0.00844 0.00611 0.01431 N361 3 0.546017 0.921696 0.104837 11.00000 0.14173 0.16600 = 0.18275 0.02079 0.01906 -0.00980 AFIX 43 H361 2 0.546134 0.925044 0.132509 11.00000 -1.20000 AFIX 0 N630 3 0.609338 -0.004467 -0.571382 11.00000 0.11862 0.13398 = 0.16633 -0.00326 0.02599 0.00172 AFIX 43 H630 2 0.619419 0.023222 -0.561391 11.00000 -1.20000 AFIX 0 C206 1 0.472905 0.538673 -0.008931 11.00000 0.07650 0.09242 = 0.19017 0.01767 -0.02193 -0.00122 AFIX 43 H206 2 0.473350 0.505646 -0.013101 11.00000 -1.20000 AFIX 0 N261 3 0.337359 0.765744 -0.256145 11.00000 0.20244 0.18216 = 0.15969 0.02527 -0.00860 0.02223 AFIX 43 H261 2 0.347161 0.795228 -0.257663 11.00000 -1.20000 AFIX 0 O666 4 0.480351 -0.136738 -0.572304 11.00000 0.16351 0.13561 = 0.16611 0.01219 0.03463 0.01925 N4 3 0.011049 0.742905 0.097281 11.00000 0.11269 0.15694 = 0.17070 -0.02214 -0.04369 0.02656 AFIX 43 H4 2 0.016143 0.715137 0.086132 11.00000 -1.20000 AFIX 0 O402 4 0.250907 0.303644 -0.640607 11.00000 0.23143 0.15893 = 0.16667 -0.01822 -0.09182 0.03255 C615 1 0.689098 0.188335 -0.631566 11.00000 0.15023 0.23401 = 0.07136 0.01016 0.02696 0.06878 AFIX 43 H615 2 0.695097 0.216065 -0.614899 11.00000 -1.20000 AFIX 0 C207 1 0.467650 0.558720 0.033535 11.00000 0.07537 0.14665 = 0.13177 0.00750 -0.01795 0.01216 AFIX 43 H207 2 0.465640 0.539845 0.057899 11.00000 -1.20000 AFIX 0 N540 3 0.312796 0.152582 -0.479537 11.00000 0.12806 0.09651 = 0.16504 -0.01932 -0.02186 0.03399 AFIX 43 H540 2 0.322478 0.138519 -0.456203 11.00000 -1.20000 AFIX 116 N747 3 0.808901 0.218490 -0.574005 11.00000 0.06494 0.17763 = 0.13479 -0.01200 -0.01457 0.03909 C755 1 0.812600 0.268218 -0.573215 11.00000 0.15059 0.17828 = 0.17786 -0.01555 -0.04581 0.04399 C756 1 0.816780 0.293069 -0.533893 11.00000 0.15059 0.17828 = 0.17786 -0.01555 -0.04581 0.04399 AFIX 43 H756 2 0.819256 0.326341 -0.533364 11.00000 -1.20000 AFIX 115 C750 1 0.817261 0.268193 -0.495362 11.00000 0.08309 0.18507 = 0.15256 -0.02846 -0.00245 0.04416 C745 1 0.813562 0.218465 -0.496153 11.00000 0.08469 0.20091 = 0.15943 -0.00775 0.00094 0.03624 C746 1 0.809381 0.193613 -0.535474 11.00000 0.06841 0.16910 = 0.12633 -0.01753 0.00669 0.02385 C741 1 0.805681 0.143885 -0.536266 11.00000 0.07450 0.16253 = 0.15346 0.00632 0.02430 -0.01496 C742 1 0.806162 0.119007 -0.497736 11.00000 0.04842 0.23333 = 0.13442 0.00948 0.02463 -0.00725 AFIX 43 H742 2 0.803687 0.085736 -0.498265 11.00000 -1.20000 AFIX 115 C743 1 0.810342 0.143858 -0.458414 11.00000 0.08357 0.27278 = 0.11648 0.02818 -0.00451 -0.02329 AFIX 43 H743 2 0.810664 0.127213 -0.432635 11.00000 -1.20000 AFIX 115 C744 1 0.814042 0.193586 -0.457622 11.00000 0.07734 0.27419 = 0.14889 0.01495 0.00914 -0.02242 AFIX 43 H744 2 0.816839 0.210212 -0.431313 11.00000 -1.20000 AFIX 0 O525 4 0.393929 -0.112611 -0.393640 11.00000 0.26233 0.15473 = 0.15145 0.03419 0.03470 -0.02717 O787 4 1.137714 0.103801 -0.763108 11.00000 0.12870 0.19041 = 0.18586 -0.02672 -0.00386 0.03871 N567 3 0.423509 0.043627 -0.226140 11.00000 0.13067 0.19121 = 0.12098 0.01448 0.02898 0.04965 AFIX 43 H567 2 0.426246 0.060894 -0.248703 11.00000 -1.20000 AFIX 0 O739 4 0.763485 0.053106 -0.563840 11.00000 0.09980 0.15794 = 0.14902 0.00555 0.03917 0.00269 N759 3 0.806066 0.265952 -0.652254 11.00000 0.09655 0.13584 = 0.18537 -0.02600 -0.01031 0.03147 AFIX 43 H759 2 0.804050 0.235198 -0.651696 11.00000 -1.20000 AFIX 0 C605 1 0.683719 0.087829 -0.449831 11.00000 0.10341 0.18006 = 0.12217 -0.04556 0.01732 0.00979 C511 1 0.429372 0.119493 -0.529620 11.00000 0.05184 0.13905 = 0.11296 -0.01961 -0.01227 0.00843 C611 1 0.686127 0.177774 -0.535770 11.00000 0.07494 0.11359 = 0.12885 -0.01646 0.02250 0.00370 C569 1 0.482885 -0.013103 -0.244521 11.00000 0.16179 0.18083 = 0.12158 0.03771 0.01316 0.09139 AFIX 23 H56A 2 0.458049 -0.039045 -0.249002 11.00000 -1.20000 H56B 2 0.484266 0.004963 -0.270954 11.00000 -1.20000 AFIX 0 O702 4 0.977595 0.000564 -0.698621 11.00000 0.29387 0.12299 = 0.18626 -0.02354 0.03855 -0.03636 PART 1 C228 1 0.435875 0.697117 -0.186759 11.00000 0.12710 0.10661 = 0.16616 -0.02224 0.01336 0.01295 PART 0 O502 4 0.500919 0.274110 -0.357116 11.00000 0.18560 0.16283 = 0.18978 -0.06380 -0.03549 0.06081 C404 1 0.198882 0.216139 -0.626279 11.00000 0.12745 0.15974 = 0.11775 -0.01125 -0.01912 0.06511 AFIX 23 H40C 2 0.167587 0.233306 -0.624613 11.00000 -1.20000 H40D 2 0.209664 0.218584 -0.655722 11.00000 -1.20000 AFIX 0 O227 4 0.502589 0.897029 -0.163992 11.00000 0.28522 0.12202 = 0.14598 0.03978 0.00904 0.01106 N403 3 0.237799 0.240987 -0.597149 11.00000 0.08743 0.14130 = 0.13819 -0.03519 -0.05269 0.01979 AFIX 43 H403 2 0.247245 0.227927 -0.573255 11.00000 -1.20000 AFIX 0 O471 4 0.258926 0.471046 -0.474824 11.00000 0.17859 0.16632 = 0.16531 -0.01835 -0.01541 0.01691 AFIX 66 C714 1 0.939900 0.227923 -0.561983 11.00000 0.05012 0.19157 = 0.12016 -0.03227 0.00002 0.01673 C727 1 0.936063 0.243762 -0.604308 11.00000 0.08070 0.09626 = 0.13752 -0.00311 -0.00869 0.00368 C718 1 0.941000 0.292346 -0.612669 11.00000 0.15405 0.10752 = 0.20125 0.00045 0.00688 0.03294 C717 1 0.949774 0.325093 -0.578706 11.00000 0.18498 0.10915 = 0.20381 -0.04096 -0.05654 0.05152 AFIX 43 H717 2 0.953077 0.357600 -0.584300 11.00000 -1.20000 AFIX 65 C716 1 0.953611 0.309255 -0.536380 11.00000 0.10642 0.19862 = 0.28102 -0.06535 -0.03833 0.01130 AFIX 43 H716 2 0.959482 0.331165 -0.513656 11.00000 -1.20000 AFIX 65 C715 1 0.948674 0.260670 -0.528018 11.00000 0.13241 0.13240 = 0.15629 0.01862 -0.00046 -0.00924 AFIX 43 H715 2 0.951242 0.250074 -0.499700 11.00000 -1.20000 AFIX 0 N657 3 0.518178 0.060301 -0.652993 11.00000 0.12262 0.12820 = 0.10450 -0.00128 0.00161 -0.00673 AFIX 43 H657 2 0.517871 0.062225 -0.625249 11.00000 -1.20000 AFIX 0 C531 1 0.389374 0.183401 -0.334733 11.00000 0.10551 0.13914 = 0.10985 -0.02696 0.01610 0.05850 AFIX 23 H53A 2 0.420389 0.201179 -0.326557 11.00000 -1.20000 H53B 2 0.372392 0.175162 -0.308630 11.00000 -1.20000 AFIX 0 O329 4 0.691851 0.902867 0.055312 11.00000 0.14032 0.13623 = 0.20801 0.00541 -0.02474 -0.00185 C586 1 0.641544 0.059315 -0.286908 11.00000 0.07287 0.19318 = 0.14144 0.06522 0.01893 0.01101 AFIX 13 H586 2 0.674008 0.051006 -0.298727 11.00000 -1.20000 AFIX 0 O187 4 0.439101 0.412977 0.014881 11.00000 0.18153 0.16318 = 0.23411 0.00374 0.03251 0.01947 O526 4 0.421826 -0.079187 -0.322673 11.00000 0.38656 0.11020 = 0.13596 0.03458 0.02322 -0.03707 C204 1 0.485580 0.549429 -0.086247 11.00000 0.07741 0.09042 = 0.16549 0.01721 0.00517 0.02235 AFIX 23 H20B 2 0.499847 0.517868 -0.084030 11.00000 -1.20000 H20C 2 0.453482 0.546290 -0.102580 11.00000 -1.20000 AFIX 0 O202 4 0.522942 0.533950 -0.167817 11.00000 0.21456 0.11093 = 0.15448 -0.00336 0.04378 -0.01110 N590 3 0.604790 0.132781 -0.255185 11.00000 0.14491 0.19445 = 0.09493 -0.02771 0.01793 0.07271 AFIX 43 H590 2 0.593729 0.116743 -0.233929 11.00000 -1.20000 AFIX 0 C336 1 0.591565 0.750178 -0.065351 11.00000 0.07987 0.21327 = 0.13754 0.01910 -0.04753 0.03550 N774 3 0.981059 0.227891 -0.904618 11.00000 0.12876 0.19200 = 0.13685 0.00527 0.03079 -0.00971 AFIX 43 H774 2 0.972926 0.252652 -0.919269 11.00000 -1.20000 AFIX 0 N763 3 0.822614 0.280064 -0.764213 11.00000 0.11635 0.13974 = 0.13541 -0.01335 -0.01775 0.02515 AFIX 43 H763 2 0.833901 0.309195 -0.762348 11.00000 -1.20000 AFIX 0 O30 4 -0.073243 0.598443 0.182743 11.00000 0.09369 0.16534 = 0.19605 -0.00363 -0.02920 0.01151 C583 1 0.670673 0.031812 -0.210241 11.00000 0.10212 0.20123 = 0.14609 -0.05960 -0.00094 0.02703 C659 1 0.489603 -0.022041 -0.644109 11.00000 0.15718 0.18319 = 0.07074 -0.01354 0.01045 -0.02864 N769 3 0.913615 0.258391 -0.816484 11.00000 0.09922 0.13431 = 0.11744 0.01129 0.00917 0.00548 AFIX 43 H769 2 0.914971 0.241640 -0.793419 11.00000 -1.20000 AFIX 0 C728 1 0.910228 0.189752 -0.711306 11.00000 0.08895 0.08613 = 0.22343 0.02619 0.02259 0.00499 N31 3 -0.093090 0.647677 0.129078 11.00000 0.08818 0.19291 = 0.13000 -0.00017 0.00632 0.05470 AFIX 43 H31 2 -0.090596 0.652397 0.101863 11.00000 -1.20000 AFIX 0 O726 4 1.003197 0.381538 -0.653940 11.00000 0.14502 0.12184 = 0.32665 -0.00600 -0.00692 -0.02509 C628 1 0.617412 -0.014290 -0.612224 11.00000 0.11932 0.09893 = 0.24571 -0.00150 0.07159 -0.00540 O366 4 0.548603 1.018201 0.026563 11.00000 0.15469 0.21082 = 0.21443 0.03354 0.01101 0.00173 N467 3 0.167623 0.437539 -0.430503 11.00000 0.18416 0.18863 = 0.18065 0.00534 -0.01201 0.00343 AFIX 43 H467 2 0.171646 0.413602 -0.447726 11.00000 -1.20000 AFIX 0 O589 4 0.663509 0.136568 -0.307426 11.00000 0.14701 0.19488 = 0.14226 0.02810 -0.02906 0.02653 O208 4 0.294430 0.446597 -0.381626 11.00000 0.18184 0.16804 = 0.17516 -0.00664 -0.00641 -0.00830 AFIX 83 H208 2 0.317191 0.433293 -0.393919 11.00000 -1.50000 AFIX 0 C614 1 0.678589 0.147370 -0.612280 11.00000 0.12626 0.21650 = 0.03324 0.00141 0.01305 0.00513 C588 1 0.636497 0.115060 -0.279867 11.00000 0.17668 0.12252 = 0.09597 0.03292 -0.02727 0.01058 N783 3 1.125277 0.207071 -0.825580 11.00000 0.10567 0.18569 = 0.23147 -0.08223 0.00366 -0.02414 AFIX 43 H783 2 1.100698 0.226646 -0.826875 11.00000 -1.20000 AFIX 0 N413 3 0.185679 0.141427 -0.489778 11.00000 0.07887 0.14238 = 0.19914 -0.01145 -0.02102 0.00501 AFIX 43 H413 2 0.185314 0.167898 -0.503569 11.00000 -1.20000 AFIX 0 O439 4 0.033031 0.133533 -0.615931 11.00000 0.07865 0.20853 = 0.19258 -0.04102 0.02235 -0.02475 O370 4 0.711176 1.016461 0.108933 11.00000 0.21938 0.25745 = 0.11515 0.01674 0.01785 0.06160 AFIX 83 H370 2 0.705033 0.998634 0.128923 11.00000 -1.50000 AFIX 0 O96 4 -0.015108 0.600607 0.295074 11.00000 0.16022 0.14665 = 0.16195 -0.00225 -0.00436 0.01226 C576 1 0.609626 0.070938 -0.145131 11.00000 0.14583 0.11332 = 0.09096 0.01512 0.00074 0.00917 C69 1 -0.056983 0.521564 0.279472 11.00000 0.10149 0.14572 = 0.17916 0.00671 -0.00182 -0.00507 AFIX 13 H69 2 -0.067364 0.494253 0.296771 11.00000 -1.20000 AFIX 0 N14 3 -0.033970 0.618576 -0.003031 11.00000 0.15387 0.15867 = 0.15821 0.01437 0.02377 0.00298 AFIX 43 H14 2 -0.034987 0.633726 0.021314 11.00000 -1.20000 AFIX 0 O92 4 0.018989 0.718467 0.329508 11.00000 0.22633 AFIX 66 C623 1 0.658533 0.063447 -0.703736 11.00000 0.12137 0.16911 = 0.12815 -0.04802 -0.02319 0.02445 C618 1 0.670609 0.105651 -0.680743 11.00000 0.10241 0.14800 = 0.12313 -0.01304 -0.02174 0.01690 C619 1 0.667043 0.107286 -0.636080 11.00000 0.07521 0.19439 = 0.10074 -0.03651 0.01183 0.03477 N620 3 0.651402 0.066716 -0.614410 11.00000 0.09251 0.13078 = 0.12926 -0.00906 -0.00032 0.03318 C621 1 0.639327 0.024512 -0.637402 11.00000 0.12037 0.13606 = 0.17060 -0.01765 -0.04460 0.03596 C622 1 0.642892 0.022877 -0.682065 11.00000 0.11240 0.18629 = 0.10836 -0.05819 0.01666 0.00626 AFIX 43 H622 2 0.634813 -0.005361 -0.697448 11.00000 -1.20000 AFIX 0 O327 4 0.786170 0.822760 0.223252 11.00000 0.15451 0.24005 = 0.24587 -0.09471 -0.09205 0.05290 O412 4 0.180232 0.062341 -0.499440 11.00000 0.07697 0.18986 = 0.18456 -0.02340 -0.00279 0.01644 N661 3 0.468938 -0.063105 -0.661430 11.00000 0.23682 0.14515 = 0.13595 -0.01546 0.04301 0.01963 AFIX 43 H661 2 0.469173 -0.067842 -0.688941 11.00000 -1.20000 AFIX 0 O552 4 0.251083 -0.035906 -0.615506 11.00000 0.10463 0.24915 = 0.22536 -0.07420 -0.06698 0.01407 N378 3 0.781831 1.030137 0.031366 11.00000 0.13955 0.12893 = 0.15056 0.04372 0.02936 0.00083 AFIX 43 H378 2 0.764972 1.023342 0.053681 11.00000 -1.20000 AFIX 0 N578 3 0.617794 0.027256 -0.155518 11.00000 0.12623 0.18921 = 0.09929 0.01535 -0.01761 0.01828 AFIX 43 H578 2 0.593355 0.006947 -0.152236 11.00000 -1.20000 AFIX 0 O625 4 0.717481 0.065069 -0.769796 11.00000 0.21895 0.24570 = 0.14090 -0.02662 0.03415 -0.00609 C720 1 0.927680 0.224034 -0.674701 11.00000 0.10135 0.10768 = 0.19986 0.00350 0.05921 0.00040 C574 1 0.562201 0.084918 -0.131565 11.00000 0.16457 0.16605 = 0.12957 -0.00294 0.02701 0.01717 AFIX 13 H574 2 0.557158 0.118068 -0.140335 11.00000 -1.20000 AFIX 0 O656 4 0.532793 0.101463 -0.714207 11.00000 0.13138 0.17846 = 0.09458 0.02149 -0.00167 0.01104 N485 3 0.380601 0.460827 -0.445700 11.00000 0.16532 0.08043 = 0.19896 -0.00728 -0.05545 -0.00210 AFIX 43 H485 2 0.354039 0.462461 -0.430757 11.00000 -1.20000 AFIX 0 C528 1 0.416508 0.099641 -0.340384 11.00000 0.12173 0.11478 = 0.11592 -0.00785 -0.01871 0.01334 O88 4 0.143652 0.676613 0.247792 11.00000 0.19630 0.20374 = 0.19742 -0.00116 0.00195 0.03434 C211 1 0.467731 0.687690 0.007404 11.00000 0.08410 0.10476 = 0.14494 0.01026 -0.01069 0.02127 C500 1 0.556165 0.207616 -0.362939 11.00000 0.14881 0.13970 = 0.16041 -0.04046 -0.00043 0.03396 AFIX 23 H50C 2 0.578426 0.226068 -0.342850 11.00000 -1.20000 H50D 2 0.576379 0.196601 -0.386345 11.00000 -1.20000 AFIX 0 N103 3 0.272932 0.555096 0.066059 11.00000 0.13028 0.14423 = 0.15829 -0.00896 0.04271 -0.02329 AFIX 43 H103 2 0.277215 0.568348 0.041564 11.00000 -1.20000 AFIX 0 O372 4 0.673292 1.079589 0.012548 11.00000 0.14180 0.18481 = 0.24418 0.07774 -0.06786 -0.00127 C571 1 0.511625 0.056845 -0.190887 11.00000 0.08097 0.13205 = 0.11920 0.02598 -0.00328 -0.00540 C790 1 0.995499 0.092745 -0.773647 11.00000 0.09599 0.18429 = 0.20569 -0.03254 0.05822 -0.00639 AFIX 23 H79A 2 0.976306 0.063203 -0.769788 11.00000 -1.20000 H79B 2 0.973414 0.114612 -0.788924 11.00000 -1.20000 AFIX 66 C319 1 0.717734 0.744848 0.103294 11.00000 0.07736 0.12013 = 0.16628 -0.02084 -0.02010 0.04165 N320 3 0.709768 0.778423 0.071216 11.00000 0.06701 0.15744 = 0.24743 -0.09225 -0.01652 0.01455 C321 1 0.706857 0.826668 0.082274 11.00000 0.09079 0.18822 = 0.16250 -0.00300 -0.05130 -0.00164 PART -1 C322 1 0.711913 0.841339 0.125410 11.00000 0.11688 0.21962 = 0.12433 -0.01539 -0.01557 0.04023 AFIX 43 H322 2 0.709966 0.873618 0.132809 11.00000 -1.20000 AFIX 65 PART 0 C323 1 0.719880 0.807765 0.157488 11.00000 0.07170 0.11535 = 0.17267 -0.01420 0.01401 0.02685 C318 1 0.722791 0.759519 0.146431 11.00000 0.08005 0.18346 = 0.17211 0.00404 0.01555 0.01485 AFIX 0 N203 3 0.519030 0.580155 -0.108341 11.00000 0.13177 0.11974 = 0.19189 0.04784 -0.01424 0.00006 AFIX 43 H203 2 0.526239 0.608227 -0.097635 11.00000 -1.20000 AFIX 0 O577 4 0.646063 0.104442 -0.154259 11.00000 0.14886 0.17947 = 0.12341 0.00659 0.01807 0.01984 O226 4 0.426940 0.877789 -0.212082 11.00000 0.37342 0.09887 = 0.16051 0.01080 -0.06405 0.01670 C231 1 0.406235 0.620128 -0.188879 11.00000 0.09699 0.22132 = 0.12802 0.05486 -0.02776 0.00697 AFIX 23 H23A 2 0.434317 0.604773 -0.202111 11.00000 -1.20000 H23B 2 0.382960 0.629724 -0.212055 11.00000 -1.20000 AFIX 0 C662 1 0.446729 -0.098826 -0.635281 11.00000 0.13574 0.14427 = 0.11706 -0.04024 0.00127 0.00339 AFIX 13 H662 2 0.425674 -0.082340 -0.614763 11.00000 -1.20000 AFIX 66 C136 1 0.094059 0.576616 0.065141 11.00000 0.08946 0.28578 = 0.15341 -0.00722 -0.01610 -0.06872 C135 1 0.077292 0.562429 0.104999 11.00000 0.11929 0.10873 = 0.34855 -0.03359 -0.07610 0.01196 AFIX 43 H135 2 0.059280 0.583439 0.121705 11.00000 -1.20000 AFIX 65 C134 1 0.087444 0.516839 0.119887 11.00000 0.09134 0.18629 = 0.20766 -0.05534 -0.01541 -0.00758 AFIX 43 H134 2 0.076225 0.507347 0.146554 11.00000 -1.20000 AFIX 65 C133 1 0.114363 0.485436 0.094917 11.00000 0.12060 0.13771 = 0.17116 0.01483 -0.02326 0.01958 AFIX 43 H133 2 0.121156 0.454933 0.104878 11.00000 -1.20000 AFIX 65 C132 1 0.131131 0.499623 0.055059 11.00000 0.12980 0.11973 = 0.24880 -0.02963 -0.01524 0.04678 N137 3 0.120980 0.545212 0.040170 11.00000 0.10424 0.20176 = 0.20131 -0.08305 0.00995 -0.02859 AFIX 0 C606 1 0.682892 0.117071 -0.413192 11.00000 0.07777 0.18215 = 0.16150 0.00027 -0.00347 0.00254 AFIX 43 H606 2 0.683194 0.102678 -0.386307 11.00000 -1.20000 AFIX 0 N385 3 0.873701 0.987584 0.037587 11.00000 0.12237 0.15406 = 0.16861 0.01342 -0.01352 -0.02245 AFIX 43 H385 2 0.848561 0.972777 0.048553 11.00000 -1.20000 AFIX 0 O270 4 0.553832 0.819520 -0.298064 11.00000 0.30328 0.13207 = 0.17881 -0.01007 0.07114 -0.02280 AFIX 83 H270 2 0.567529 0.795313 -0.306546 11.00000 -1.50000 AFIX 0 N788 3 1.071011 0.126426 -0.809175 11.00000 0.14465 0.15445 = 0.14152 0.00249 0.02107 -0.05260 AFIX 43 H788 2 1.060915 0.146292 -0.828453 11.00000 -1.20000 AFIX 0 C655 1 0.530253 0.099160 -0.673566 11.00000 0.13628 0.13847 = 0.15295 0.01042 -0.00858 0.02134 N58 3 -0.174939 0.539542 0.061608 11.00000 0.11819 0.17886 = 0.17023 -0.02204 -0.05218 0.02153 AFIX 43 H58 2 -0.178313 0.570048 0.063230 11.00000 -1.20000 AFIX 0 C775 1 0.994606 0.186001 -0.925287 11.00000 0.23473 0.20840 = 0.10386 0.01230 0.05078 0.05906 AFIX 13 H775 2 0.980055 0.157614 -0.911836 11.00000 -1.20000 AFIX 0 N140 3 0.096420 0.628510 0.008670 11.00000 0.09163 0.30406 = 0.14877 -0.00963 0.02445 -0.02637 AFIX 43 H140 2 0.107133 0.603839 -0.004783 11.00000 -1.20000 AFIX 0 O725 4 0.955603 0.368470 -0.720687 11.00000 0.25550 0.13839 = 0.15895 0.04074 0.02877 0.01764 N477 3 0.333855 0.552154 -0.428170 11.00000 0.15348 0.15922 = 0.14557 0.00651 -0.00124 0.00789 AFIX 43 H477 2 0.317087 0.550347 -0.405055 11.00000 -1.20000 AFIX 0 O13 4 -0.029822 0.637969 -0.073284 11.00000 0.14265 0.17943 = 0.18649 0.00454 0.00324 0.01120 N440 3 0.058526 0.157507 -0.549452 11.00000 0.10796 0.12633 = 0.16533 -0.02727 0.01050 0.01214 AFIX 43 H440 2 0.066627 0.182811 -0.534249 11.00000 -1.20000 AFIX 0 O102 4 0.287078 0.492295 0.111813 11.00000 0.24376 0.16119 = 0.17179 -0.02411 0.05527 -0.03135 C486 1 0.388875 0.419133 -0.461996 11.00000 0.17125 0.14051 = 0.15650 -0.01893 -0.00708 0.04002 AFIX 13 H486 2 0.425855 0.417405 -0.459869 11.00000 -1.20000 AFIX 0 N267 3 0.430006 0.756125 -0.301429 11.00000 0.28314 0.08683 = 0.13544 0.01747 0.01341 0.02646 AFIX 43 H267 2 0.434084 0.739670 -0.278354 11.00000 -1.20000 AFIX 0 O139 4 0.065203 0.652814 0.073159 11.00000 0.09733 0.21939 = 0.20360 -0.03509 -0.03537 0.05235 N367 3 0.603936 1.000511 0.083476 11.00000 0.15245 0.13844 = 0.15605 -0.00840 -0.01154 0.02343 AFIX 43 H367 2 0.615078 0.981932 0.103425 11.00000 -1.20000 AFIX 0 O160 4 0.081658 0.459044 -0.060068 11.00000 0.15424 0.20940 = 0.18688 -0.02237 0.01766 0.01328 C568 1 0.468344 0.019999 -0.206287 11.00000 0.14333 0.14729 = 0.16246 0.05742 0.07364 0.05172 AFIX 13 H568 2 0.458198 0.000552 -0.181919 11.00000 -1.20000 AFIX 0 C608 1 0.679724 0.189970 -0.453789 11.00000 0.12784 0.15265 = 0.15633 -0.08253 0.01422 -0.00202 AFIX 43 H608 2 0.677258 0.223069 -0.455081 11.00000 -1.20000 AFIX 0 N490 3 0.332900 0.435200 -0.523657 11.00000 0.15318 0.14852 = 0.12829 -0.00291 -0.01025 0.00913 AFIX 43 H490 2 0.320579 0.457541 -0.508177 11.00000 -1.20000 AFIX 66 N110 3 0.228784 0.635766 0.039850 11.00000 0.12762 0.13834 = 0.15732 -0.00707 -0.00202 0.00789 C109 1 0.219625 0.681474 0.024776 11.00000 0.11211 0.16490 = 0.15712 0.02153 0.02277 0.02271 C108 1 0.212892 0.718935 0.053898 11.00000 0.20035 0.17244 = 0.20901 0.00779 0.03691 0.01716 AFIX 43 H108 2 0.206764 0.749517 0.043812 11.00000 -1.20000 AFIX 65 C107 1 0.215317 0.710688 0.098093 11.00000 0.15759 0.15119 = 0.18990 -0.01599 0.04954 0.01192 AFIX 43 H107 2 0.210812 0.735751 0.117577 11.00000 -1.20000 AFIX 65 C106 1 0.224476 0.664979 0.113168 11.00000 0.18718 0.15987 = 0.19083 -0.01277 0.03426 0.00438 AFIX 43 H106 2 0.226099 0.659461 0.142738 11.00000 -1.20000 AFIX 65 C105 1 0.231209 0.627518 0.084047 11.00000 0.13889 0.13534 = 0.17478 0.00183 0.00564 -0.01200 AFIX 0 O556 4 0.292864 -0.052411 -0.417153 11.00000 0.18618 0.18639 = 0.16432 0.03798 -0.01262 -0.03656 N373 3 0.676086 1.000072 0.020327 11.00000 0.12940 0.23148 = 0.10640 0.04087 -0.02556 -0.04263 AFIX 43 H373 2 0.662336 0.976080 0.032804 11.00000 -1.20000 AFIX 0 C315 1 0.735498 0.666499 0.120272 11.00000 0.06470 0.12241 = 0.34237 -0.02004 0.06672 0.00018 AFIX 43 H315 2 0.738239 0.634382 0.112569 11.00000 -1.20000 AFIX 0 C320 1 0.248283 0.422904 -0.392340 11.00000 0.22163 0.14549 = 0.16826 -0.01273 -0.01178 0.00498 AFIX 23 H32A 2 0.236323 0.406438 -0.367257 11.00000 -1.20000 H32B 2 0.252846 0.399232 -0.415018 11.00000 -1.20000 AFIX 0 N573 3 0.519957 0.057691 -0.145979 11.00000 0.11218 0.14267 = 0.14132 0.03056 0.02251 0.00536 AFIX 43 H573 2 0.500654 0.042694 -0.128808 11.00000 -1.20000 AFIX 0 N330 3 0.666423 0.839862 0.012249 11.00000 0.10583 0.16706 = 0.12055 0.00570 -0.04087 -0.00447 AFIX 43 H330 2 0.669555 0.809583 0.008124 11.00000 -1.20000 AFIX 0 C665 1 0.488130 -0.122263 -0.609461 11.00000 0.10496 0.19543 = 0.19485 0.07307 0.01428 -0.02766 AFIX 116 C42 1 -0.158037 0.674354 -0.039824 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 C43 1 -0.156016 0.702578 -0.076301 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 AFIX 43 H43 2 -0.154606 0.735773 -0.073365 11.00000 -1.20000 AFIX 115 C44 1 -0.156104 0.681186 -0.117167 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 AFIX 43 H44 2 -0.154752 0.700070 -0.141573 11.00000 -1.20000 AFIX 115 C45 1 -0.158212 0.631571 -0.121556 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 AFIX 43 H45 2 -0.158271 0.617259 -0.148899 11.00000 -1.20000 AFIX 115 C46 1 -0.160233 0.603347 -0.085080 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 C47 1 -0.160145 0.624738 -0.044213 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 N48 3 -0.162166 0.596516 -0.007735 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 C49 1 -0.164274 0.546901 -0.012123 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 C50 1 -0.164362 0.525509 -0.052989 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 AFIX 43 H50 2 -0.165772 0.492313 -0.055925 11.00000 -1.20000 AFIX 115 C51 1 -0.162341 0.553731 -0.089467 11.00000 0.15069 0.19920 = 0.16258 0.00173 0.00093 0.00329 AFIX 0 O313 4 0.658649 0.556932 0.160263 11.00000 0.15451 0.17865 = 0.18379 0.01597 0.00494 0.07204 C184 1 0.421375 0.377831 -0.055543 11.00000 0.13901 0.18095 = 0.21203 0.01602 0.03927 -0.00291 AFIX 13 H184 2 0.458283 0.380685 -0.056727 11.00000 -1.20000 AFIX 0 C374 1 0.711135 0.989049 -0.013076 11.00000 0.11936 0.19859 = 0.09565 0.00137 -0.05705 -0.02578 AFIX 13 H374 2 0.718303 0.954879 -0.011228 11.00000 -1.20000 AFIX 0 O772 4 1.048076 0.291097 -0.816506 11.00000 0.15300 0.14990 = 0.19788 -0.02299 0.04926 -0.00357 AFIX 83 H772 2 1.059152 0.265283 -0.824108 11.00000 -1.50000 AFIX 0 C587 1 0.595436 0.040162 -0.315871 11.00000 0.15931 0.14009 = 0.10815 0.00396 0.01031 0.01827 AFIX 137 H58A 2 0.599629 0.006862 -0.322568 11.00000 -1.50000 H58B 2 0.593408 0.057868 -0.342182 11.00000 -1.50000 H58C 2 0.564886 0.043965 -0.300692 11.00000 -1.50000 AFIX 0 O171 4 0.288780 0.322999 -0.046422 11.00000 0.16013 0.13438 = 0.16934 -0.01967 0.02143 0.00171 C701 1 0.995641 0.035633 -0.677125 11.00000 0.11370 0.10148 = 0.16103 -0.01832 -0.04237 0.01220 O554 4 0.344431 -0.035048 -0.610233 11.00000 0.15295 0.22600 = 0.16748 -0.02121 0.02134 0.04510 C94 1 0.007359 0.695097 0.221517 11.00000 0.14719 0.14361 = 0.15198 -0.05185 -0.04113 0.00989 AFIX 23 H94A 2 -0.010381 0.723483 0.212522 11.00000 -1.20000 H94B 2 -0.017290 0.672782 0.232715 11.00000 -1.20000 AFIX 0 C401 1 0.257493 0.281550 -0.607070 11.00000 0.15181 0.09489 = 0.12781 -0.02640 -0.03136 0.01223 O353 4 0.623677 0.606616 0.216498 11.00000 0.23327 0.23388 = 0.19479 0.07578 0.00451 0.05941 C580 1 0.656340 -0.048883 -0.183641 11.00000 0.15701 AFIX 23 H58D 2 0.653706 -0.066522 -0.157070 11.00000 -1.20000 H58E 2 0.625206 -0.054488 -0.200932 11.00000 -1.20000 AFIX 0 N794 3 1.035770 0.066994 -0.878448 11.00000 0.18768 AFIX 43 H794 2 1.054582 0.092369 -0.880268 11.00000 -1.20000 AFIX 0 C579 1 0.663143 0.008703 -0.171958 11.00000 0.14764 0.22371 = 0.09148 0.08795 -0.01679 0.00793 AFIX 13 H579 2 0.691895 0.014712 -0.151354 11.00000 -1.20000 AFIX 0 C314 1 0.725176 0.700590 0.087161 11.00000 0.06928 0.11587 = 0.18825 0.04038 -0.01756 0.02055 C591 1 0.586939 0.182221 -0.263747 11.00000 0.20451 0.14653 = 0.16150 0.02637 -0.00773 0.05190 AFIX 13 H591 2 0.608529 0.197859 -0.284530 11.00000 -1.20000 AFIX 0 N188 3 0.371375 0.364831 0.004078 11.00000 0.16451 0.12347 = 0.19031 0.02455 0.03950 -0.00491 AFIX 43 H188 2 0.357160 0.340155 -0.008775 11.00000 -1.20000 AFIX 0 C104 1 0.239383 0.577808 0.101364 11.00000 0.11485 0.19380 = 0.32956 -0.11655 0.04738 0.00247 AFIX 23 H10A 2 0.207563 0.560147 0.103392 11.00000 -1.20000 H10B 2 0.257011 0.579064 0.129532 11.00000 -1.20000 AFIX 0 C731 1 0.866284 0.107891 -0.721108 11.00000 0.13337 0.12962 = 0.10884 0.00861 0.03404 0.00103 AFIX 23 H73A 2 0.847606 0.120745 -0.745785 11.00000 -1.20000 H73B 2 0.893101 0.088623 -0.731993 11.00000 -1.20000 AFIX 0 C194 1 0.301109 0.407848 0.035079 11.00000 0.15561 0.17762 = 0.20878 0.02229 0.08306 0.02594 AFIX 23 H19A 2 0.283581 0.414165 0.061361 11.00000 -1.20000 H19B 2 0.279812 0.386106 0.017070 11.00000 -1.20000 AFIX 0 C764 1 0.821518 0.255086 -0.803746 11.00000 0.09075 0.19989 = 0.15538 0.08023 0.01075 0.04229 AFIX 13 H764 2 0.822917 0.220618 -0.798591 11.00000 -1.20000 AFIX 0 C259 1 0.321707 0.752714 -0.217683 11.00000 0.17596 0.20744 = 0.16421 0.03321 -0.01999 0.01342 C271 1 0.508000 0.741427 -0.341681 11.00000 0.20949 0.14514 = 0.10769 -0.01608 0.04621 0.00151 AFIX 66 N310 3 0.715401 0.692521 -0.044678 11.00000 0.12115 0.21864 = 0.16284 -0.03526 0.00777 0.01828 C309 1 0.712539 0.648205 -0.025044 11.00000 0.12473 0.12189 = 0.13846 0.00572 0.00230 0.00845 C308 1 0.706119 0.606665 -0.050231 11.00000 0.10727 0.13214 = 0.17324 0.01424 0.00518 0.00094 AFIX 43 H308 2 0.704204 0.577014 -0.037094 11.00000 -1.20000 AFIX 65 C307 1 0.702561 0.609439 -0.095052 11.00000 0.17836 0.23652 = 0.14549 -0.03091 -0.01046 -0.00986 AFIX 43 H307 2 0.698266 0.581645 -0.111904 11.00000 -1.20000 AFIX 65 C306 1 0.705424 0.653754 -0.114687 11.00000 0.15548 0.22808 = 0.12981 0.02475 0.01627 0.02915 AFIX 43 H306 2 0.703043 0.655611 -0.144676 11.00000 -1.20000 AFIX 65 C305 1 0.711843 0.695296 -0.089500 11.00000 0.15786 0.18095 = 0.17317 -0.04592 0.01318 0.00675 AFIX 0 O384 4 0.908811 1.057561 0.016435 11.00000 0.18766 0.15421 = 0.20077 0.00644 -0.00175 -0.02858 N62 3 -0.177500 0.521771 0.178164 11.00000 0.12859 0.14885 = 0.19526 -0.00724 -0.00035 0.01360 AFIX 43 H62 2 -0.167711 0.492647 0.177999 11.00000 -1.20000 AFIX 0 O768 4 0.865653 0.298754 -0.862523 11.00000 0.16980 0.30006 = 0.21478 -0.01934 0.00336 0.04234 N89 3 0.069497 0.663713 0.274385 11.00000 0.20150 0.15278 = 0.21420 0.01750 -0.02469 0.02123 AFIX 43 H89 2 0.051755 0.646462 0.291124 11.00000 -1.20000 AFIX 0 C32 1 -0.117328 0.681192 0.155170 11.00000 0.15793 0.15277 = 0.17758 0.01222 0.01965 0.03827 AFIX 23 H32C 2 -0.094940 0.690986 0.179560 11.00000 -1.20000 H32D 2 -0.147649 0.666601 0.166291 11.00000 -1.20000 AFIX 0 O724 4 0.911388 0.394452 -0.653337 11.00000 0.16360 0.14170 = 0.25847 0.03805 0.01803 0.04413 C761 1 0.806066 0.258345 -0.729653 11.00000 0.05943 0.18635 = 0.12685 -0.01874 0.02931 0.01213 C789 1 1.040350 0.081953 -0.802049 11.00000 0.16085 0.17992 = 0.18445 -0.04713 0.00174 0.04862 AFIX 13 H789 2 1.062390 0.060946 -0.785075 11.00000 -1.20000 AFIX 0 O429 4 0.167247 0.352298 -0.472042 11.00000 0.18012 0.17326 = 0.24469 -0.04366 0.00240 0.00685 O169 4 0.318565 0.348069 -0.141094 11.00000 0.22527 0.26497 = 0.21278 -0.01148 0.02763 0.01001 AFIX 83 H169 2 0.318307 0.320768 -0.131761 11.00000 -1.50000 AFIX 0 C600 1 0.727798 -0.054896 -0.544446 11.00000 0.08637 0.21252 = 0.05034 0.03044 -0.00301 -0.04220 AFIX 23 H60A 2 0.712465 -0.086639 -0.548565 11.00000 -1.20000 H60B 2 0.720390 -0.036806 -0.570347 11.00000 -1.20000 AFIX 0 C631 1 0.584604 -0.036790 -0.541530 11.00000 0.12994 0.14203 = 0.16521 0.00260 -0.00176 0.00663 AFIX 23 H63A 2 0.554315 -0.051275 -0.555539 11.00000 -1.20000 H63B 2 0.607263 -0.062154 -0.533233 11.00000 -1.20000 AFIX 0 C90 1 0.044831 0.708362 0.255995 11.00000 0.24726 0.12355 = 0.21151 0.00922 0.00388 0.07479 AFIX 13 H90 2 0.070553 0.730467 0.245273 11.00000 -1.20000 AFIX 0 N779 3 1.081008 0.227574 -0.912118 11.00000 0.14042 0.19715 = 0.12271 0.01728 0.03014 0.03028 AFIX 43 H779 2 1.066868 0.254834 -0.909864 11.00000 -1.20000 AFIX 0 N84 3 0.104603 0.579615 0.305717 11.00000 0.15716 0.15705 = 0.19698 -0.00529 -0.01351 0.01220 AFIX 43 H84 2 0.075672 0.565075 0.301885 11.00000 -1.20000 AFIX 0 O40 4 -0.179513 0.767363 -0.010699 11.00000 0.14720 0.21081 = 0.20233 0.03461 -0.08248 -0.03718 O489 4 0.402510 0.386523 -0.536482 11.00000 0.17429 0.18246 = 0.18608 -0.03100 0.01123 -0.00349 C200 1 0.578475 0.602246 -0.161234 11.00000 0.13057 0.14655 = 0.14290 -0.03265 0.02943 0.02609 AFIX 23 H20D 2 0.602771 0.585945 -0.178430 11.00000 -1.20000 H20E 2 0.596700 0.615996 -0.135926 11.00000 -1.20000 AFIX 0 N286 3 0.611421 0.668894 -0.278055 11.00000 0.18600 0.16621 = 0.15311 0.01206 0.00937 0.01252 AFIX 43 H286 2 0.598117 0.684465 -0.299239 11.00000 -1.20000 AFIX 0 C455 1 0.052922 0.214659 -0.397828 11.00000 0.14133 0.18132 = 0.15555 -0.02631 0.01041 0.00704 N603 3 0.708447 0.015933 -0.485055 11.00000 0.13736 0.16761 = 0.13074 0.00271 0.01886 0.02181 AFIX 43 H603 2 0.726667 0.036482 -0.498232 11.00000 -1.20000 AFIX 0 C338 1 0.584990 0.697468 -0.053293 11.00000 0.05067 0.16588 = 0.15862 0.03336 -0.01484 0.00625 AFIX 116 C444 1 0.052808 0.031853 -0.476303 11.00000 0.22659 0.28560 = 0.15489 0.04180 0.02535 0.01173 AFIX 43 H444 2 0.051441 0.004176 -0.460062 11.00000 -1.20000 AFIX 115 C443 1 0.053691 0.028559 -0.521116 11.00000 0.17726 0.11105 = 0.29744 0.01586 0.02530 0.01305 AFIX 43 H443 2 0.052915 -0.001321 -0.534860 11.00000 -1.20000 AFIX 115 C442 1 0.055733 0.069925 -0.545390 11.00000 0.14895 0.15789 = 0.20872 -0.06819 -0.02639 0.01436 AFIX 43 H442 2 0.056324 0.067721 -0.575373 11.00000 -1.20000 AFIX 115 C441 1 0.056893 0.114585 -0.524849 11.00000 0.14071 0.19976 = 0.17643 0.02033 -0.00218 -0.00350 C446 1 0.056010 0.117879 -0.480036 11.00000 0.14651 0.20359 = 0.17140 -0.00707 0.00429 -0.00952 C445 1 0.053967 0.076513 -0.455762 11.00000 0.15534 0.17368 = 0.22718 0.00513 0.03606 0.01539 C450 1 0.053084 0.079805 -0.410948 11.00000 0.15105 0.28512 = 0.23497 0.01773 0.04471 0.01244 C449 1 0.054244 0.124464 -0.390407 11.00000 0.25371 0.19486 = 0.19180 -0.04780 0.00463 0.00519 AFIX 43 H449 2 0.053653 0.126667 -0.360423 11.00000 -1.20000 AFIX 115 C448 1 0.056287 0.165831 -0.414679 11.00000 0.19864 0.20471 = 0.23487 0.02171 0.02713 0.03900 N447 3 0.057170 0.162539 -0.459493 11.00000 0.14164 0.18500 = 0.17811 -0.01021 0.01390 0.00154 AFIX 0 O3 4 0.019541 0.787828 0.155488 11.00000 0.11411 0.18234 = 0.24518 -0.02447 -0.02099 0.03478 C331 1 0.639825 0.865856 -0.018720 11.00000 0.12256 0.13104 = 0.21409 -0.01693 -0.02750 -0.03292 AFIX 23 H33A 2 0.662414 0.888628 -0.031950 11.00000 -1.20000 H33B 2 0.613289 0.883439 -0.005383 11.00000 -1.20000 AFIX 0 C386 1 0.922435 0.962993 0.027734 11.00000 0.11398 0.18454 = 0.16242 -0.01674 0.00645 0.01701 AFIX 13 H386 2 0.951425 0.985171 0.033001 11.00000 -1.20000 AFIX 0 C770 1 0.961153 0.265804 -0.834893 11.00000 0.12235 0.17947 = 0.19118 0.05446 -0.00793 -0.01109 AFIX 13 H770 2 0.956936 0.293495 -0.853623 11.00000 -1.20000 AFIX 0 O285 4 0.683668 0.664870 -0.230788 11.00000 0.17026 0.26468 = 0.21099 -0.00766 0.01485 0.00718 C658 1 0.505586 0.015368 -0.672818 11.00000 0.16825 0.20331 = 0.15544 0.03862 0.03273 0.02840 AFIX 23 H65A 2 0.534816 0.004443 -0.687659 11.00000 -1.20000 H65B 2 0.478646 0.019819 -0.694562 11.00000 -1.20000 AFIX 0 N430 3 0.144517 0.292556 -0.517196 11.00000 0.12755 0.14694 = 0.23952 -0.03138 -0.00921 0.00131 AFIX 43 H430 2 0.143563 0.261881 -0.520161 11.00000 -1.20000 AFIX 0 C786 1 1.119554 0.136921 -0.782913 11.00000 0.07781 0.19453 = 0.15652 0.00273 0.01997 0.02462 C56 1 -0.165361 0.521001 0.023107 11.00000 0.14809 0.15716 = 0.15623 -0.05195 0.00054 -0.01567 C616 1 0.691324 0.190425 -0.677537 11.00000 0.14462 0.13090 = 0.17204 0.04603 0.05116 0.01938 AFIX 43 H616 2 0.698735 0.219185 -0.690880 11.00000 -1.20000 AFIX 0 C376 1 0.759121 1.015466 -0.005740 11.00000 0.29125 0.20348 = 0.04060 0.00074 0.02327 -0.04424 C596 1 0.534082 0.179324 -0.281202 11.00000 0.15055 0.12560 = 0.21012 -0.05785 -0.03985 0.06790 AFIX 23 H59A 2 0.519456 0.210798 -0.280248 11.00000 -1.20000 H59B 2 0.514239 0.158089 -0.263712 11.00000 -1.20000 AFIX 0 C607 1 0.681704 0.164076 -0.414498 11.00000 0.07770 0.27598 = 0.08003 -0.04385 0.00503 -0.00860 AFIX 43 H607 2 0.682180 0.181257 -0.388487 11.00000 -1.20000 AFIX 0 N41 3 -0.156888 0.693366 0.001160 11.00000 0.08355 0.25714 = 0.15276 -0.01510 -0.00480 0.04323 AFIX 43 H41 2 -0.151525 0.673315 0.021542 11.00000 -1.20000 AFIX 0 N166 3 0.188796 0.351886 -0.099815 11.00000 0.18159 0.18565 = 0.17860 0.01740 0.02673 0.00430 AFIX 43 H166 2 0.191926 0.374001 -0.080152 11.00000 -1.20000 AFIX 0 N73 3 -0.055562 0.559653 0.348228 11.00000 0.17287 0.16079 = 0.15232 0.00022 0.00957 -0.00665 AFIX 43 H73 2 -0.073630 0.535235 0.355295 11.00000 -1.20000 AFIX 0 C581 1 0.700970 -0.067474 -0.208537 11.00000 0.15647 AFIX 66 C35 1 -0.157854 0.804144 0.119816 11.00000 0.08758 0.18947 = 0.20212 0.03399 -0.01745 0.02756 AFIX 43 H35 2 -0.163579 0.834441 0.131203 11.00000 -1.20000 AFIX 65 C34 1 -0.139346 0.768523 0.146586 11.00000 0.08758 0.18947 = 0.20212 0.03399 -0.01745 0.02756 AFIX 43 H34 2 -0.132689 0.774987 0.175884 11.00000 -1.20000 AFIX 65 C33 1 -0.130789 0.723241 0.129567 11.00000 0.09092 0.21193 = 0.25052 0.07433 0.02472 0.07701 N38 3 -0.140738 0.713580 0.085777 11.00000 0.08758 0.18947 = 0.20212 0.03399 -0.01745 0.02756 C37 1 -0.159246 0.749201 0.059007 11.00000 0.08453 0.18193 = 0.20189 0.05150 -0.01142 0.01488 C36 1 -0.167804 0.794483 0.076025 11.00000 0.08758 0.18947 = 0.20212 0.03399 -0.01745 0.02756 AFIX 43 H36 2 -0.180186 0.818316 0.058114 11.00000 -1.20000 AFIX 0 O626 4 0.630032 0.083630 -0.776656 11.00000 0.21895 0.24570 = 0.14090 -0.02662 0.03415 -0.00609 O254 4 0.394168 0.845102 0.077672 11.00000 0.16459 0.24634 = 0.27817 -0.06167 -0.07632 -0.03190 C704 1 0.928337 0.023095 -0.622214 11.00000 0.11709 0.09450 = 0.22784 -0.00883 -0.00602 0.01788 AFIX 23 H70A 2 0.896800 0.030518 -0.637545 11.00000 -1.20000 H70B 2 0.933015 -0.011135 -0.624905 11.00000 -1.20000 AFIX 0 C760 1 0.802117 0.290868 -0.689627 11.00000 0.07863 0.17308 = 0.17694 0.04419 -0.00299 0.02700 AFIX 23 H76A 2 0.828757 0.315378 -0.689421 11.00000 -1.20000 H76B 2 0.769886 0.306701 -0.691209 11.00000 -1.20000 AFIX 0 C488 1 0.376429 0.414173 -0.511330 11.00000 0.15132 0.16717 = 0.14311 0.02913 -0.02906 -0.02723 C475 1 0.310263 0.560248 -0.463564 11.00000 0.16852 0.12733 = 0.14194 0.01468 -0.00014 0.00463 O377 4 0.788154 1.019332 -0.032726 11.00000 0.19515 0.25347 = 0.17734 -0.02309 -0.00520 -0.00543 AFIX 116 C15 1 -0.034724 0.572936 0.001563 11.00000 0.08375 0.09269 = 0.25848 0.01009 0.01075 0.00877 C16 1 -0.026628 0.540957 -0.032154 11.00000 0.06727 0.21335 = 0.22844 0.04621 -0.00488 0.03050 AFIX 43 H16 2 -0.023319 0.552130 -0.060049 11.00000 -1.20000 AFIX 115 C17 1 -0.023476 0.492280 -0.024180 11.00000 0.09765 0.11471 = 0.25654 -0.01778 -0.01949 0.00903 AFIX 43 H17 2 -0.018059 0.470884 -0.046739 11.00000 -1.20000 AFIX 115 C18 1 -0.028421 0.475582 0.017512 11.00000 0.10067 0.15483 = 0.36584 0.01053 -0.04168 0.02882 AFIX 43 H18 2 -0.026312 0.443014 0.022848 11.00000 -1.20000 AFIX 115 C19 1 -0.036517 0.507560 0.051230 11.00000 0.05838 0.19487 = 0.22421 -0.02710 0.00037 0.01636 C20 1 -0.039669 0.556237 0.043256 11.00000 0.09069 0.12717 = 0.26097 0.02349 -0.04150 0.02854 N21 3 -0.047765 0.588217 0.076973 11.00000 0.10716 0.13009 = 0.19017 -0.02026 -0.00076 0.03179 C22 1 -0.052710 0.571520 0.118665 11.00000 0.10065 0.22828 = 0.15614 0.05865 0.01317 -0.01079 C23 1 -0.049558 0.522843 0.126641 11.00000 0.09312 0.18989 = 0.17069 0.06243 0.01439 0.04214 AFIX 43 H23 2 -0.052867 0.511671 0.154536 11.00000 -1.20000 AFIX 115 C24 1 -0.041462 0.490864 0.092924 11.00000 0.05838 0.19487 = 0.22421 -0.02710 0.00037 0.01636 AFIX 116 C414 1 0.186705 0.147781 -0.443006 11.00000 0.12554 0.17597 = 0.18214 0.01505 0.01073 0.01101 C415 1 0.192224 0.112696 -0.411947 11.00000 0.13250 0.17507 = 0.19279 0.00686 0.01238 0.02165 AFIX 43 H415 2 0.194713 0.080770 -0.420387 11.00000 -1.20000 AFIX 115 C416 1 0.194024 0.125329 -0.368274 11.00000 0.18554 0.31880 = 0.13999 0.01636 0.02526 -0.01975 AFIX 43 H416 2 0.197717 0.101854 -0.347494 11.00000 -1.20000 AFIX 115 C417 1 0.190304 0.173046 -0.355660 11.00000 0.19798 0.28809 = 0.28647 -0.10675 0.04240 0.00059 AFIX 43 H417 2 0.191508 0.181498 -0.326440 11.00000 -1.20000 AFIX 115 C418 1 0.184785 0.208132 -0.386719 11.00000 0.16105 0.23826 = 0.19121 0.01236 0.04626 0.03560 C419 1 0.182985 0.195500 -0.430392 11.00000 0.14734 0.12924 = 0.16780 -0.01507 -0.00687 0.00698 N420 3 0.177466 0.230584 -0.461452 11.00000 0.13882 0.16927 = 0.19154 -0.01292 -0.01617 0.00152 C421 1 0.173747 0.278301 -0.448839 11.00000 0.14182 0.18565 = 0.14263 -0.02840 0.00691 -0.00957 C422 1 0.175546 0.290935 -0.405167 11.00000 0.14245 0.17307 = 0.18060 -0.00784 0.00761 -0.01287 AFIX 43 H422 2 0.173057 0.322861 -0.396728 11.00000 -1.20000 AFIX 115 C423 1 0.181065 0.255851 -0.374107 11.00000 0.14625 0.25753 = 0.19488 -0.00713 0.01978 -0.01616 AFIX 0 PART 1 C692 1 0.833772 -0.141946 -0.504788 11.00000 0.26620 0.20233 = 0.25411 -0.02960 0.02907 0.03909 PART 0 C469 1 0.207570 0.460600 -0.408441 11.00000 0.16567 0.15828 = 0.17549 -0.01564 0.00137 0.03122 AFIX 13 H469 2 0.197401 0.482639 -0.385642 11.00000 -1.20000 AFIX 0 C1 1 0.067920 0.720822 0.155873 11.00000 0.09307 0.15942 = 0.17629 -0.00340 -0.01975 0.03449 AFIX 23 H1A 2 0.084741 0.738271 0.179998 11.00000 -1.20000 H1B 2 0.093740 0.710129 0.136897 11.00000 -1.20000 AFIX 0 C189 1 0.352196 0.382538 0.047267 11.00000 0.17367 0.15634 = 0.20003 0.05768 0.06330 0.06836 AFIX 13 H189 2 0.376740 0.403337 0.063716 11.00000 -1.20000 AFIX 0 C379 1 0.827633 1.054394 0.041290 11.00000 0.09889 0.13206 = 0.17596 0.02879 0.01241 -0.03376 AFIX 13 H379 2 0.825056 1.085135 0.026656 11.00000 -1.20000 AFIX 0 O252 4 0.345548 0.893440 0.036832 11.00000 0.26355 0.12454 = 0.26588 -0.05799 0.00361 0.00337 C492 1 0.267038 0.396310 -0.563197 11.00000 0.23682 0.14808 = 0.20482 -0.04014 -0.12239 0.04777 AFIX 23 H49A 2 0.254618 0.389247 -0.592626 11.00000 -1.20000 H49B 2 0.242546 0.416341 -0.549741 11.00000 -1.20000 AFIX 0 O484 4 0.448361 0.502477 -0.465953 11.00000 0.18700 0.18947 = 0.21637 -0.00415 -0.00062 0.00428 C671 1 0.619145 -0.152263 -0.640257 11.00000 0.25532 0.23681 = 0.11914 0.00429 -0.01971 0.02155 N113 3 0.216788 0.648721 -0.043582 11.00000 0.16089 0.18534 = 0.23727 0.01461 0.01347 0.01512 AFIX 43 H113 2 0.219570 0.623237 -0.028540 11.00000 -1.20000 AFIX 0 C269 1 0.507781 0.807828 -0.284435 11.00000 0.21594 0.16388 = 0.19059 -0.03408 0.02834 -0.01838 AFIX 23 H26A 2 0.491305 0.836875 -0.275797 11.00000 -1.20000 H26B 2 0.511681 0.788069 -0.259087 11.00000 -1.20000 AFIX 0 C470 1 0.236896 0.486601 -0.446705 11.00000 0.17359 0.17472 = 0.14310 0.00672 -0.01507 0.01781 C668 1 0.573318 -0.154718 -0.610011 11.00000 0.15431 0.21384 = 0.14343 -0.05446 0.01213 0.02192 AFIX 13 H668 2 0.580726 -0.135848 -0.583412 11.00000 -1.20000 AFIX 0 C380 1 0.834052 1.067418 0.090834 11.00000 0.18281 AFIX 23 H38A 2 0.844096 1.038565 0.105585 11.00000 -1.20000 H38B 2 0.800826 1.075136 0.100574 11.00000 -1.20000 AFIX 0 O57 4 -0.163795 0.475656 0.023381 11.00000 0.19928 0.17932 = 0.18591 -0.03042 0.01747 0.01476 C773 1 0.980920 0.228928 -0.861982 11.00000 0.12758 0.12650 = 0.16659 0.02352 0.02644 0.02337 O389 4 0.957827 0.915208 -0.029562 11.00000 0.23930 0.22612 = 0.20861 -0.03965 0.03338 0.00223 C29 1 -0.074974 0.610406 0.146277 11.00000 0.06386 0.24954 = 0.08676 0.03810 -0.01220 -0.02294 C501 1 0.514021 0.242144 -0.382384 11.00000 0.13503 0.10492 = 0.16760 -0.00129 0.01974 0.00617 C138 1 0.084970 0.625273 0.045745 11.00000 0.10673 0.14500 = 0.21442 -0.04132 -0.07349 0.03364 O553 4 0.303702 -0.093259 -0.567389 11.00000 0.20687 0.15952 = 0.34829 -0.10999 0.00796 -0.02206 C91 1 0.018640 0.731179 0.294632 11.00000 0.16384 C473 1 0.254557 0.567544 -0.471471 11.00000 0.15906 0.13372 = 0.14793 -0.00898 -0.00193 0.01068 AFIX 13 H473 2 0.243574 0.556130 -0.500576 11.00000 -1.20000 AFIX 0 N667 3 0.527455 -0.139252 -0.631715 11.00000 0.19429 0.15806 = 0.12805 -0.00929 0.02446 0.00545 AFIX 43 H667 2 0.524786 -0.140771 -0.659497 11.00000 -1.20000 AFIX 0 N272 3 0.510566 0.741384 -0.382891 11.00000 0.26685 0.14974 = 0.14307 0.03531 0.04745 0.06558 AFIX 43 H272 2 0.491281 0.759832 -0.397825 11.00000 -1.20000 AFIX 0 C784 1 1.135904 0.187861 -0.785487 11.00000 0.12296 0.22274 = 0.11585 -0.03679 -0.01785 0.02045 AFIX 13 H784 2 1.172835 0.188864 -0.781100 11.00000 -1.20000 AFIX 0 O326 4 0.722186 0.882149 0.210938 11.00000 0.20805 0.23375 = 0.16606 -0.05895 0.02286 0.04379 O27 4 -0.080973 0.405183 0.085348 11.00000 0.14204 0.16754 = 0.33280 0.01643 -0.05971 -0.00608 C70 1 -0.012375 0.507705 0.254006 11.00000 0.15006 0.14280 = 0.23639 -0.03306 -0.07235 0.03768 AFIX 23 H70E 2 -0.019519 0.477659 0.238518 11.00000 -1.20000 H70F 2 -0.004783 0.532162 0.233206 11.00000 -1.20000 AFIX 0 C478 1 0.385015 0.546156 -0.425183 11.00000 0.18064 0.13469 = 0.15719 -0.00467 -0.00026 -0.01030 AFIX 13 H478 2 0.399162 0.573836 -0.439984 11.00000 -1.20000 AFIX 0 O778 4 1.076991 0.147573 -0.922027 11.00000 0.16750 0.17904 = 0.19072 -0.02255 0.00453 -0.00488 C538 1 0.302067 0.201561 -0.478858 11.00000 0.13572 0.18267 = 0.11973 -0.02213 -0.00883 -0.02085 C317 1 0.736939 0.725909 0.179332 11.00000 0.08332 0.14838 = 0.13355 -0.03952 0.01621 0.03116 AFIX 43 H317 2 0.742420 0.734406 0.208369 11.00000 -1.20000 AFIX 0 C617 1 0.682405 0.149598 -0.701357 11.00000 0.12656 0.13910 = 0.14266 -0.00956 -0.00056 -0.00807 AFIX 43 H617 2 0.683994 0.150280 -0.731294 11.00000 -1.20000 AFIX 0 C369 1 0.676263 1.054419 0.107993 11.00000 0.12646 0.15180 = 0.24703 0.01411 0.00192 0.03451 AFIX 23 H36A 2 0.694031 1.084465 0.102957 11.00000 -1.20000 H36B 2 0.660610 1.056947 0.135659 11.00000 -1.20000 AFIX 0 C2 1 0.033010 0.754323 0.131285 11.00000 0.12431 0.14001 = 0.21027 -0.04837 -0.01058 0.03614 C5 1 -0.023908 0.774895 0.074551 11.00000 0.10517 0.14096 = 0.27163 0.04309 0.02364 0.05347 AFIX 23 H5A 2 -0.011801 0.807741 0.079014 11.00000 -1.20000 H5B 2 -0.056913 0.771930 0.086842 11.00000 -1.20000 AFIX 0 C328 1 0.686026 0.859202 0.046066 11.00000 0.13133 0.09353 = 0.21955 0.02324 0.03192 0.01194 C268 1 0.471477 0.779338 -0.320422 11.00000 0.17200 0.12886 = 0.17762 0.02690 0.02983 0.01484 AFIX 13 H268 2 0.459161 0.801606 -0.342401 11.00000 -1.20000 AFIX 0 O654 4 0.616386 0.296588 -0.663989 11.00000 0.34383 0.19717 = 0.28385 0.07246 -0.00958 0.00162 O192 4 0.314364 0.341668 0.106586 11.00000 0.25810 C438 1 0.049694 0.165990 -0.592407 11.00000 0.12635 0.13385 = 0.15344 -0.00965 0.00116 -0.01219 O28 4 0.013684 0.410885 0.093760 11.00000 0.17104 0.27035 = 0.31079 -0.04077 -0.04676 0.10873 C288 1 0.542936 0.620390 -0.243141 11.00000 0.16313 0.15683 = 0.16355 -0.00227 0.00354 0.02168 AFIX 23 H28A 2 0.531833 0.587552 -0.238716 11.00000 -1.20000 H28B 2 0.516693 0.635908 -0.260271 11.00000 -1.20000 AFIX 0 C771 1 1.003222 0.283572 -0.796364 11.00000 0.10393 0.16554 = 0.21605 -0.02237 0.05700 -0.02286 AFIX 23 H77A 2 0.992765 0.312899 -0.782552 11.00000 -1.20000 H77B 2 1.006962 0.259197 -0.774577 11.00000 -1.20000 AFIX 0 C186 1 0.407230 0.385825 -0.012457 11.00000 0.20448 0.15336 = 0.14397 -0.00966 0.02792 0.03365 C287 1 0.593369 0.620744 -0.268452 11.00000 0.13873 0.15272 = 0.13359 0.00647 -0.00683 -0.00094 AFIX 13 H287 2 0.619383 0.606474 -0.249550 11.00000 -1.20000 AFIX 0 C316 1 0.741520 0.680168 0.163597 11.00000 0.10690 0.24183 = 0.08205 0.00626 0.00244 0.04355 AFIX 43 H316 2 0.749245 0.656479 0.183412 11.00000 -1.20000 AFIX 0 C675 1 0.716606 -0.106634 -0.662008 11.00000 0.16628 0.20321 = 0.17971 0.00816 0.02489 0.00846 AFIX 137 H67A 2 0.689155 -0.084820 -0.661586 11.00000 -1.50000 H67B 2 0.731976 -0.105234 -0.689489 11.00000 -1.50000 H67C 2 0.741325 -0.097886 -0.639427 11.00000 -1.50000 AFIX 0 O584 4 0.710403 0.049166 -0.222412 11.00000 0.23561 0.19847 = 0.12027 0.04939 -0.01243 0.07191 AFIX 66 C733 1 0.815903 0.035627 -0.715587 11.00000 0.11151 0.21599 = 0.14685 0.07217 0.02541 -0.02012 AFIX 43 H733 2 0.822469 0.026659 -0.743815 11.00000 -1.20000 AFIX 65 C732 1 0.834464 0.079317 -0.698640 11.00000 0.09221 0.11000 = 0.16758 0.02226 -0.03095 -0.01522 N737 3 0.824652 0.092720 -0.656450 11.00000 0.08557 0.15798 = 0.10569 0.02545 0.00469 0.02421 C736 1 0.796278 0.062435 -0.631207 11.00000 0.03194 0.14842 = 0.16840 0.01043 0.00297 0.02164 C735 1 0.777717 0.018745 -0.648153 11.00000 0.10546 0.20165 = 0.11819 -0.00877 0.01723 0.01169 AFIX 43 H735 2 0.758733 -0.001518 -0.631264 11.00000 -1.20000 AFIX 65 C734 1 0.787529 0.005341 -0.690343 11.00000 0.11587 0.19656 = 0.18732 0.00402 -0.02661 -0.03508 AFIX 43 H734 2 0.775110 -0.023891 -0.701682 11.00000 -1.20000 AFIX 0 C479 1 0.406951 0.551700 -0.377544 11.00000 0.19512 AFIX 23 H47A 2 0.386709 0.530409 -0.360430 11.00000 -1.20000 H47B 2 0.440605 0.538667 -0.377295 11.00000 -1.20000 AFIX 0 C362 1 0.528177 0.959397 0.079313 11.00000 0.09211 0.22041 = 0.23713 0.01499 -0.01855 0.04579 AFIX 13 H362 2 0.514057 0.941799 0.053722 11.00000 -1.20000 AFIX 0 O652 4 0.516746 0.309034 -0.655107 11.00000 0.34383 0.19717 = 0.28385 0.07246 -0.00958 0.00162 C700 1 1.038635 0.065597 -0.694882 11.00000 0.19669 0.10856 = 0.21871 0.04590 -0.06792 -0.01770 AFIX 23 H70C 2 1.056836 0.046532 -0.715229 11.00000 -1.20000 H70D 2 1.062168 0.075917 -0.671446 11.00000 -1.20000 AFIX 0 N191 3 0.350308 0.292150 0.055946 11.00000 0.22881 C100 1 0.334549 0.496501 0.049965 11.00000 0.25952 0.13926 = 0.18717 0.02359 0.09972 0.03521 AFIX 23 H10C 2 0.358022 0.478060 0.067503 11.00000 -1.20000 H10D 2 0.353102 0.523495 0.038520 11.00000 -1.20000 AFIX 0 C170 1 0.261771 0.305090 -0.077159 11.00000 0.15720 0.15703 = 0.18450 -0.03188 0.03385 -0.01377 O77 4 0.045118 0.643327 0.383859 11.00000 0.22234 0.19438 = 0.20521 0.00363 -0.00335 0.00697 O593 4 0.567928 0.253156 -0.221622 11.00000 0.21234 C491 1 0.307433 0.418718 -0.564183 11.00000 0.14995 0.13752 = 0.18084 -0.00386 -0.06218 -0.03878 C101 1 0.294304 0.513871 0.076686 11.00000 0.21598 0.13296 = 0.23717 0.03266 0.13666 0.04567 O627 4 0.645277 0.005224 -0.768191 11.00000 0.21895 0.24570 = 0.14090 -0.02662 0.03415 -0.00609 C483 1 0.407167 0.501882 -0.448577 11.00000 0.20461 0.14218 = 0.18180 0.00365 -0.01079 0.00961 C555 1 0.290679 -0.004962 -0.421652 11.00000 0.13974 0.09458 = 0.20216 0.02091 0.02701 -0.02265 C371 1 0.663045 1.043417 0.033625 11.00000 0.08675 0.13027 = 0.32504 0.03691 -0.04283 0.02129 C87 1 0.115300 0.649175 0.267029 11.00000 0.19157 0.16882 = 0.17042 0.00582 0.01770 0.02196 N172 3 0.256531 0.252799 -0.075550 11.00000 0.18234 0.20856 = 0.15299 -0.05611 0.06180 0.00307 AFIX 43 H172 2 0.237214 0.236567 -0.093782 11.00000 -1.20000 AFIX 0 O129 4 0.199577 0.433504 -0.047061 11.00000 0.21091 0.21750 = 0.26481 -0.04278 -0.01268 0.02696 O566 4 0.365911 0.010692 -0.180650 11.00000 0.17356 0.28713 = 0.33528 0.17579 0.14791 0.05922 N673 3 0.660199 -0.153452 -0.623906 11.00000 0.25512 0.16926 = 0.15401 -0.00877 0.02728 0.01349 AFIX 43 H673 2 0.666812 -0.152221 -0.596450 11.00000 -1.20000 AFIX 0 N390 3 0.882078 0.951924 -0.047310 11.00000 0.22549 0.23251 = 0.15660 -0.01429 -0.00066 0.02197 AFIX 43 H390 2 0.859143 0.972434 -0.042657 11.00000 -1.20000 AFIX 0 O112 4 0.216736 0.726737 -0.039693 11.00000 0.14683 0.20685 = 0.19772 0.00645 -0.00074 0.02165 N157 3 0.079697 0.535850 -0.119000 11.00000 0.17582 0.19298 = 0.21125 -0.01803 0.00323 0.00961 AFIX 43 H157 2 0.089297 0.538575 -0.092143 11.00000 -1.20000 AFIX 0 C767 1 0.869005 0.271758 -0.827475 11.00000 0.13318 0.17898 = 0.13861 0.04593 0.01803 0.00377 N93 3 -0.001891 0.772953 0.282853 11.00000 0.18844 C284 1 0.654107 0.690637 -0.249777 11.00000 0.13981 0.22734 = 0.18402 -0.04068 0.01179 -0.01783 C12 1 -0.032007 0.648065 -0.036117 11.00000 0.14402 0.17083 = 0.16580 -0.00786 0.00328 0.00814 O352 4 0.569064 0.555085 0.169473 11.00000 0.15788 0.20436 = 0.28023 0.08363 -0.01924 0.00851 C273 1 0.545310 0.710889 -0.405097 11.00000 0.24932 0.14806 = 0.14583 0.01965 0.04243 0.02874 AFIX 13 H273 2 0.540702 0.678199 -0.394686 11.00000 -1.20000 AFIX 0 C674 1 0.696643 -0.157118 -0.654932 11.00000 0.19941 0.16013 = 0.16168 -0.01213 0.02420 0.01318 AFIX 13 H674 2 0.680751 -0.170044 -0.682002 11.00000 -1.20000 AFIX 0 C262 1 0.340317 0.739177 -0.294142 11.00000 0.18597 0.24205 = 0.17473 -0.02677 -0.02687 0.02740 AFIX 13 H262 2 0.351072 0.707263 -0.285546 11.00000 -1.20000 AFIX 0 C792 1 1.025352 0.054638 -0.842945 11.00000 0.17565 C290 1 0.584857 0.587234 -0.308068 11.00000 0.19706 O276 4 0.629893 0.696688 -0.386547 11.00000 0.23465 0.20135 = 0.24008 -0.01046 0.00004 0.01304 O460 4 0.048752 0.325721 -0.471019 11.00000 0.14293 0.21066 = 0.24842 0.00001 0.01254 0.00270 C168 1 0.265717 0.370952 -0.134647 11.00000 0.19982 0.23117 = 0.22554 -0.01741 0.03784 0.03107 C311 1 0.722054 0.649265 0.021679 11.00000 0.16344 0.10666 = 0.16043 0.02397 0.01841 0.02141 AFIX 66 C10 1 -0.032286 0.701333 -0.028468 11.00000 0.05938 0.20408 = 0.19276 0.03510 -0.00329 -0.03328 C9 1 -0.036574 0.735465 -0.060504 11.00000 0.08557 0.15353 = 0.15789 -0.02068 -0.01104 0.02486 AFIX 43 H9 2 -0.039006 0.725956 -0.089472 11.00000 -1.20000 AFIX 65 C8 1 -0.037226 0.783810 -0.049245 11.00000 0.10727 0.20534 = 0.25894 0.03137 -0.00206 0.04850 AFIX 43 H8 2 -0.040095 0.806646 -0.070680 11.00000 -1.20000 AFIX 65 C7 1 -0.033591 0.798022 -0.005950 11.00000 0.19134 0.18590 = 0.17190 0.02194 -0.05505 0.02157 AFIX 43 H7 2 -0.034027 0.830368 0.001583 11.00000 -1.20000 AFIX 65 C6 1 -0.029303 0.763890 0.026087 11.00000 0.18562 0.12011 = 0.17700 -0.00238 -0.03536 0.02489 N11 3 -0.028651 0.715546 0.014829 11.00000 0.06338 0.19783 = 0.20528 0.01267 -0.03734 -0.01658 AFIX 0 C63 1 -0.185260 0.544418 0.218915 11.00000 0.14725 0.18108 = 0.17110 0.01721 -0.02009 0.01169 AFIX 13 H63 2 -0.177702 0.578610 0.215366 11.00000 -1.20000 AFIX 0 N281 3 0.646488 0.758545 -0.299669 11.00000 0.16006 0.20996 = 0.25162 -0.02216 0.01459 -0.00844 AFIX 43 H281 2 0.615137 0.765759 -0.302773 11.00000 -1.20000 AFIX 0 N594 3 0.616582 0.192263 -0.184633 11.00000 0.19275 AFIX 43 H594 2 0.635524 0.167846 -0.186824 11.00000 -1.20000 AFIX 0 C780 1 1.130495 0.222435 -0.905321 11.00000 0.10185 0.16045 = 0.28007 0.05267 0.01849 0.00372 O476 4 0.332142 0.562836 -0.493138 11.00000 0.19367 0.17227 = 0.18288 0.00541 0.00136 0.00726 C575 1 0.556972 0.082475 -0.079270 11.00000 0.18110 0.14804 = 0.17651 -0.00640 -0.01564 0.01534 AFIX 137 H57A 2 0.567456 0.051759 -0.069296 11.00000 -1.50000 H57B 2 0.522361 0.087074 -0.072449 11.00000 -1.50000 H57C 2 0.578026 0.107157 -0.065325 11.00000 -1.50000 AFIX 0 C383 1 0.872770 1.034785 0.027773 11.00000 0.13918 0.15456 = 0.14288 -0.00894 -0.00099 -0.00168 C375 1 0.693506 0.998430 -0.059300 11.00000 0.15384 0.14723 = 0.23106 0.00387 -0.02430 0.00215 AFIX 137 H37A 2 0.657581 0.992796 -0.062552 11.00000 -1.50000 H37B 2 0.710282 0.977373 -0.078510 11.00000 -1.50000 H37C 2 0.701478 1.031070 -0.066146 11.00000 -1.50000 AFIX 0 C487 1 0.371154 0.370856 -0.443492 11.00000 0.15950 0.16704 = 0.14096 0.02188 -0.01409 0.02451 AFIX 137 H48A 2 0.389473 0.365400 -0.416627 11.00000 -1.50000 H48B 2 0.377384 0.345465 -0.463690 11.00000 -1.50000 H48C 2 0.335590 0.371689 -0.438656 11.00000 -1.50000 AFIX 0 C131 1 0.162039 0.471267 0.029452 11.00000 0.11702 0.17508 = 0.24692 -0.06026 0.02052 0.04055 AFIX 23 H13A 2 0.189200 0.458408 0.047490 11.00000 -1.20000 H13B 2 0.142132 0.444594 0.016686 11.00000 -1.20000 AFIX 0 O67 4 -0.164287 0.512430 0.291897 11.00000 0.19441 0.18883 = 0.20933 0.01270 0.02339 -0.00876 N292 3 0.596766 0.606762 -0.349221 11.00000 0.18612 AFIX 43 H292 2 0.609736 0.635070 -0.351658 11.00000 -1.20000 AFIX 0 N461 3 0.064471 0.375050 -0.415905 11.00000 0.19347 0.26059 = 0.19460 -0.02680 -0.00382 0.01155 AFIX 43 H461 2 0.069702 0.374996 -0.388285 11.00000 -1.20000 AFIX 0 C158 1 0.066885 0.482754 -0.131270 11.00000 0.17582 0.19298 = 0.21125 -0.01803 0.00323 0.00961 AFIX 23 H15A 2 0.030581 0.478923 -0.136563 11.00000 -1.20000 H15B 2 0.082904 0.474800 -0.157951 11.00000 -1.20000 AFIX 0 C275 1 0.596132 0.726572 -0.393696 11.00000 0.20769 0.28520 = 0.14985 0.02513 0.02050 0.02039 O26 4 -0.035724 0.432252 0.157317 11.00000 0.37970 0.12335 = 0.25782 0.07972 -0.06476 0.00920 C364 1 0.438226 0.945894 0.116882 11.00000 0.19956 C565 1 0.378633 0.037448 -0.208109 11.00000 0.17150 0.17520 = 0.18723 0.04055 -0.00079 0.01037 C462 1 0.075460 0.424055 -0.440858 11.00000 0.22286 0.23484 = 0.19623 -0.02386 -0.00302 0.03355 AFIX 13 H462 2 0.088747 0.413051 -0.468251 11.00000 -1.20000 AFIX 0 C190 1 0.339462 0.338298 0.069584 11.00000 0.22989 C431 1 0.126441 0.322087 -0.558051 11.00000 0.14583 0.15853 = 0.19802 -0.01122 -0.00240 0.01194 AFIX 23 H43A 2 0.104364 0.347439 -0.549508 11.00000 -1.20000 H43B 2 0.155354 0.336389 -0.571655 11.00000 -1.20000 AFIX 0 C785 1 1.117067 0.211297 -0.750645 11.00000 0.18223 0.14305 = 0.18214 0.01203 -0.00221 -0.02316 AFIX 137 H78A 2 1.116713 0.245051 -0.755943 11.00000 -1.50000 H78B 2 1.138075 0.205535 -0.725268 11.00000 -1.50000 H78C 2 1.083226 0.199709 -0.746335 11.00000 -1.50000 AFIX 0 O165 4 0.130977 0.318032 -0.147112 11.00000 0.33217 0.27825 = 0.40522 -0.02044 0.08767 0.01227 N561 3 0.319252 0.031954 -0.270249 11.00000 0.12839 0.23467 = 0.25195 0.09249 0.07012 0.04751 AFIX 43 H561 2 0.317704 0.001546 -0.266394 11.00000 -1.20000 AFIX 0 C693 1 0.784263 -0.110425 -0.507202 11.00000 0.19687 0.25464 = 0.13877 0.01265 0.01038 0.03115 AFIX 23 H69A 2 0.777124 -0.101248 -0.477780 11.00000 -1.20000 H69B 2 0.756416 -0.131234 -0.517904 11.00000 -1.20000 AFIX 0 O266 4 0.371951 0.775221 -0.356160 11.00000 0.34142 0.16250 = 0.16101 0.02178 -0.02352 -0.04895 C59 1 -0.180209 0.513183 0.101002 11.00000 0.11877 0.13553 = 0.18156 -0.00406 -0.04040 0.02471 AFIX 23 H59C 2 -0.151364 0.492610 0.104494 11.00000 -1.20000 H59D 2 -0.210185 0.492551 0.097343 11.00000 -1.20000 AFIX 0 C592 1 0.589505 0.212105 -0.218907 11.00000 0.22419 N472 3 0.232353 0.538315 -0.439532 11.00000 0.19206 0.20344 = 0.19693 0.00454 0.01692 0.03546 AFIX 43 H472 2 0.217480 0.550139 -0.417790 11.00000 -1.20000 AFIX 0 PART 1 C391 1 0.885113 0.923227 -0.082585 11.00000 0.22549 0.23251 = 0.15660 -0.01429 -0.00066 0.02197 PART 0 C777 1 1.053886 0.185784 -0.923100 11.00000 0.14884 0.17525 = 0.16215 -0.00481 0.01569 0.00338 C459 1 0.048428 0.336242 -0.434776 11.00000 0.19347 0.26059 = 0.19460 -0.02680 -0.00382 0.01155 C282 1 0.657330 0.738885 -0.258330 11.00000 0.20752 0.19218 = 0.14862 0.00175 0.02384 -0.02185 AFIX 13 H282 2 0.692337 0.748899 -0.250423 11.00000 -1.20000 AFIX 0 PART 1 C795 1 1.018917 0.042165 -0.919459 11.00000 0.19671 AFIX 23 H79C 2 1.006588 0.064834 -0.940605 11.00000 -1.20000 H79D 2 0.992269 0.018629 -0.914646 11.00000 -1.20000 AFIX 0 PART 0 C368 1 0.632923 1.044363 0.069816 11.00000 0.12159 0.16221 = 0.29881 0.06921 0.05360 0.02247 AFIX 13 H368 2 0.610302 1.071576 0.068001 11.00000 -1.20000 AFIX 0 C388 1 0.921525 0.942169 -0.021269 11.00000 0.22531 0.15290 = 0.16416 -0.01142 0.05437 -0.01712 C72 1 -0.045625 0.567642 0.311471 11.00000 0.15495 0.14250 = 0.18614 -0.02309 -0.01745 0.01200 O253 4 0.299018 0.836448 0.080372 11.00000 0.28518 0.19818 = 0.22281 -0.02174 0.12059 0.06798 C85 1 0.128335 0.597135 0.271285 11.00000 0.18198 0.22525 = 0.16522 0.02041 0.01182 0.01740 AFIX 13 H85 2 0.164991 0.594806 0.276526 11.00000 -1.20000 AFIX 0 C162 1 0.103478 0.365952 -0.087346 11.00000 0.20041 0.23556 = 0.22316 -0.02364 0.03295 -0.03151 AFIX 13 H162 2 0.118806 0.375329 -0.058962 11.00000 -1.20000 AFIX 0 C458 1 0.041461 0.301865 -0.404382 11.00000 0.16784 0.23317 = 0.24304 -0.07646 -0.01089 0.01717 AFIX 23 H45A 2 0.008135 0.305382 -0.393040 11.00000 -1.20000 H45B 2 0.066136 0.307616 -0.380623 11.00000 -1.20000 AFIX 0 O466 4 0.118013 0.490635 -0.397808 11.00000 0.26401 0.27486 = 0.24515 -0.04714 0.02594 0.05070 C465 1 0.116373 0.457040 -0.422457 11.00000 0.15505 0.24078 = 0.16408 -0.00386 0.01860 0.02309 N277 3 0.604152 0.773839 -0.386434 11.00000 0.26994 0.18217 = 0.26851 0.02420 0.04173 0.03830 AFIX 43 H277 2 0.577114 0.790281 -0.386103 11.00000 -1.20000 AFIX 0 C39 1 -0.162638 0.736665 0.013561 11.00000 0.12372 0.20078 = 0.11420 0.02590 0.00178 0.03250 C263 1 0.290726 0.731502 -0.321237 11.00000 0.17170 AFIX 23 H26C 2 0.281015 0.761939 -0.333283 11.00000 -1.20000 H26D 2 0.264454 0.721361 -0.302246 11.00000 -1.20000 AFIX 0 N161 3 0.094940 0.406096 -0.117150 11.00000 0.18612 0.29871 = 0.19393 -0.05559 0.02303 0.00463 AFIX 43 H161 2 0.097168 0.402734 -0.144661 11.00000 -1.20000 AFIX 0 C64 1 -0.238263 0.540629 0.232535 11.00000 0.20104 AFIX 23 H64A 2 -0.239729 0.557510 0.260068 11.00000 -1.20000 H64B 2 -0.259108 0.557848 0.211761 11.00000 -1.20000 AFIX 0 C60 1 -0.184185 0.542048 0.142553 11.00000 0.12691 0.12326 = 0.17749 0.03016 -0.02076 -0.01006 N78 3 0.046257 0.564156 0.382835 11.00000 0.21778 0.14994 = 0.18685 0.00623 -0.00737 0.00615 AFIX 43 H78 2 0.030014 0.537100 0.382745 11.00000 -1.20000 AFIX 0 C163 1 0.053915 0.336755 -0.085845 11.00000 0.23218 PART 1 AFIX 116 C141 1 0.092285 0.673692 -0.013479 11.00000 0.14072 0.28247 = 0.20052 0.05271 0.01543 -0.01762 PART 0 C142 1 0.096151 0.718771 0.006248 11.00000 0.14998 0.20117 = 0.20215 -0.04017 0.02974 -0.00795 AFIX 43 H142 2 0.097923 0.721660 0.036255 11.00000 -1.20000 AFIX 115 C143 1 0.097368 0.759534 -0.018872 11.00000 0.17199 0.16413 = 0.24208 0.03006 0.02161 0.01664 AFIX 43 H143 2 0.099954 0.789695 -0.005673 11.00000 -1.20000 AFIX 115 C144 1 0.094719 0.755218 -0.063720 11.00000 0.24889 0.26916 = 0.15271 0.00364 0.01554 0.04973 AFIX 43 H144 2 0.095533 0.782491 -0.080527 11.00000 -1.20000 AFIX 115 C145 1 0.090852 0.710138 -0.083448 11.00000 0.18696 0.23601 = 0.18267 -0.00537 0.01799 0.01624 C146 1 0.089635 0.669375 -0.058328 11.00000 0.16117 0.20570 = 0.22111 0.06012 0.02458 0.00629 N147 3 0.085769 0.624295 -0.078054 11.00000 0.14421 0.20015 = 0.23129 0.00013 0.01670 0.00861 C148 1 0.083120 0.619977 -0.122902 11.00000 0.18483 0.20687 = 0.25402 0.02027 0.05817 0.00639 C149 1 0.084337 0.660739 -0.148023 11.00000 0.17524 0.20868 = 0.24843 -0.04466 -0.00386 0.01120 AFIX 43 H149 2 0.082564 0.657850 -0.178030 11.00000 -1.20000 AFIX 115 PART 1 C150 1 0.088203 0.705819 -0.128297 11.00000 0.18381 0.23238 = 0.17126 0.04132 0.01296 0.02299 AFIX 0 PART 0 O291 4 0.571008 0.546756 -0.303411 11.00000 0.21330 C480 1 0.411630 0.596139 -0.353886 11.00000 0.20980 AFIX 13 H480 2 0.381906 0.614867 -0.361851 11.00000 -1.20000 AFIX 0 C669 1 0.560291 -0.208381 -0.599288 11.00000 0.23826 0.25310 = 0.23344 -0.07329 0.08412 -0.01205 AFIX 23 H66A 2 0.591524 -0.224140 -0.591323 11.00000 -1.20000 H66B 2 0.539396 -0.208835 -0.574322 11.00000 -1.20000 AFIX 0 C66 1 -0.150507 0.528115 0.255991 11.00000 0.16489 0.14824 = 0.19261 -0.00404 0.03126 -0.01884 C111 1 0.217887 0.688646 -0.014509 11.00000 0.15723 0.12789 = 0.24165 0.01922 0.01660 -0.00162 O325 4 0.706556 0.801108 0.239060 11.00000 0.19309 0.21475 = 0.14599 -0.04179 -0.00800 0.04649 C582 1 0.685673 -0.117497 -0.219950 11.00000 0.21124 AFIX 137 H58F 2 0.666334 -0.118296 -0.246952 11.00000 -1.50000 H58G 2 0.665438 -0.130408 -0.197716 11.00000 -1.50000 H58H 2 0.715310 -0.136280 -0.222594 11.00000 -1.50000 AFIX 0 C76 1 0.022902 0.604254 0.381721 11.00000 0.23461 0.16710 = 0.23401 -0.02837 -0.00321 -0.03240 C65 1 -0.256603 0.503970 0.236233 11.00000 0.20209 C159 1 0.083154 0.449391 -0.098190 11.00000 0.24140 0.32568 = 0.21753 -0.06020 0.01259 -0.00104 C74 1 -0.031334 0.599959 0.384458 11.00000 0.30164 0.20711 = 0.18283 0.03534 0.02941 0.01492 AFIX 13 H74 2 -0.044862 0.630955 0.376043 11.00000 -1.20000 AFIX 0 C265 1 0.384020 0.760826 -0.320890 11.00000 0.15020 0.15646 = 0.14708 0.01826 0.03888 0.00107 O260 4 0.322496 0.705599 -0.207782 11.00000 0.15557 0.13993 = 0.18264 0.02256 -0.01119 0.01405 S751 5 0.821555 0.305594 -0.445366 11.00000 0.20327 0.27612 = 0.20239 -0.08968 -0.06547 0.04027 O752 4 0.827131 0.357029 -0.460482 11.00000 0.26380 0.23493 = 0.30027 -0.00678 -0.01386 0.01756 O753 4 0.778362 0.295620 -0.425937 11.00000 0.15788 0.38932 = 0.22987 -0.15240 0.03213 -0.00628 O754 4 0.862348 0.295264 -0.423486 11.00000 0.27179 0.27618 = 0.15568 -0.07210 -0.06515 0.01852 C482 1 0.415631 0.594318 -0.305059 11.00000 0.24274 AFIX 137 H48D 2 0.389857 0.572916 -0.295112 11.00000 -1.50000 H48E 2 0.411229 0.625790 -0.293113 11.00000 -1.50000 H48F 2 0.448348 0.583093 -0.295956 11.00000 -1.50000 AFIX 0 N678 3 0.755224 -0.216428 -0.670257 11.00000 0.30836 0.16318 = 0.14815 0.01372 0.13084 0.04601 AFIX 43 H678 2 0.746725 -0.214397 -0.697293 11.00000 -1.20000 AFIX 0 C679 1 0.795707 -0.250642 -0.653122 11.00000 0.26133 0.09231 = 0.21862 -0.00387 0.07378 0.03826 AFIX 13 H679 2 0.778686 -0.277731 -0.639617 11.00000 -1.20000 AFIX 0 C680 1 0.817876 -0.268989 -0.697266 11.00000 0.13821 AFIX 23 H68A 2 0.790210 -0.279453 -0.717084 11.00000 -1.20000 H68B 2 0.835977 -0.242824 -0.710486 11.00000 -1.20000 AFIX 0 C682 1 0.878500 -0.325109 -0.729289 11.00000 0.20016 AFIX 137 H68C 2 0.853050 -0.335095 -0.750865 11.00000 -1.50000 H68D 2 0.900691 -0.351104 -0.723377 11.00000 -1.50000 H68E 2 0.897667 -0.298368 -0.739654 11.00000 -1.50000 AFIX 0 C681 1 0.854130 -0.310957 -0.689415 11.00000 0.16986 AFIX 13 H681 2 0.880455 -0.300769 -0.667688 11.00000 -1.20000 AFIX 0 C683 1 0.825411 -0.354544 -0.672582 11.00000 0.15479 AFIX 137 H68F 2 0.834579 -0.358620 -0.642536 11.00000 -1.50000 H68G 2 0.833980 -0.382622 -0.688698 11.00000 -1.50000 H68H 2 0.789656 -0.349737 -0.675952 11.00000 -1.50000 AFIX 116 C114 1 0.212714 0.634178 -0.089622 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 PART -1 C115 1 0.217697 0.667242 -0.122327 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 AFIX 43 H115 2 0.220001 0.699809 -0.115587 11.00000 -1.20000 AFIX 115 PART 0 C116 1 0.219236 0.651630 -0.165106 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 AFIX 43 H116 2 0.222570 0.673751 -0.186988 11.00000 -1.20000 AFIX 115 C117 1 0.215793 0.602954 -0.175181 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 AFIX 43 H117 2 0.216823 0.592508 -0.203803 11.00000 -1.20000 AFIX 115 C119 1 0.210810 0.569890 -0.142476 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 C118 1 0.209270 0.585501 -0.099696 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 N120 3 0.204287 0.552439 -0.066990 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 C121 1 0.200843 0.503763 -0.077063 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 C122 1 0.202383 0.488150 -0.119842 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 AFIX 43 H122 2 0.200078 0.455582 -0.126582 11.00000 -1.20000 AFIX 115 C123 1 0.207366 0.521212 -0.152548 11.00000 0.16145 0.26895 = 0.19938 -0.02223 0.00458 0.00307 AFIX 0 C595 1 0.608293 0.219707 -0.142050 11.00000 0.20713 S424 5 0.189194 0.272736 -0.316536 11.00000 0.17802 0.26096 = 0.22276 -0.01558 0.00518 0.00094 O426 4 0.188810 0.321913 -0.318529 11.00000 0.18081 0.21825 = 0.20771 -0.01624 0.00627 0.00184 O425 4 0.152106 0.246204 -0.294356 11.00000 0.25323 0.40654 = 0.27133 -0.04934 0.02926 -0.00735 C264 1 0.292969 0.693530 -0.359427 11.00000 0.22558 O670 4 0.534678 -0.235386 -0.633532 11.00000 0.35934 0.23114 = 0.39439 -0.02129 0.04798 0.01739 AFIX 83 H670 2 0.533987 -0.263829 -0.627394 11.00000 -1.50000 AFIX 0 O175 4 0.367092 0.235479 -0.020639 0.62367 0.21053 0.15416 = 0.15197 -0.01159 0.02800 0.03261 N176 3 0.354704 0.239900 -0.093610 11.00000 0.19986 0.20251 = 0.18303 -0.00835 -0.01482 -0.00274 AFIX 43 H176 2 0.332968 0.235827 -0.114931 11.00000 -1.20000 AFIX 0 C174 1 0.343121 0.237352 -0.049032 11.00000 0.21735 0.16893 = 0.19181 -0.00618 -0.01587 0.00575 C604 1 0.685693 0.034414 -0.444474 11.00000 0.16106 0.13732 = 0.16370 0.01501 -0.03887 0.01513 AFIX 23 H60C 2 0.652002 0.020687 -0.441541 11.00000 -1.20000 H60D 2 0.706596 0.026645 -0.419140 11.00000 -1.20000 AFIX 0 C363 1 0.478653 0.979444 0.098794 11.00000 0.19422 AFIX 23 H36C 2 0.489395 1.001832 0.121879 11.00000 -1.20000 H36D 2 0.461932 0.997966 0.076375 11.00000 -1.20000 AFIX 0 S124 5 0.212085 0.500082 -0.210390 11.00000 0.24745 0.35322 = 0.26419 -0.01666 -0.00958 0.00443 C173 1 0.286563 0.229656 -0.040585 11.00000 0.26395 0.12814 = 0.23831 -0.03298 0.11498 -0.02294 AFIX 66 N437 3 0.087146 0.242988 -0.573970 11.00000 0.11291 0.15224 = 0.13887 -0.03566 -0.00810 -0.00068 C436 1 0.063013 0.210084 -0.602612 11.00000 0.10470 0.15278 = 0.11811 -0.00751 0.00778 0.02063 C435 1 0.051243 0.222945 -0.644996 11.00000 0.10395 0.13693 = 0.22025 -0.03531 0.01862 -0.00483 AFIX 43 H435 2 0.035096 0.200929 -0.664159 11.00000 -1.20000 AFIX 65 C434 1 0.063606 0.268711 -0.658739 11.00000 0.13602 0.19612 = 0.22661 -0.06707 -0.05706 0.00220 AFIX 43 H434 2 0.055732 0.277316 -0.687097 11.00000 -1.20000 AFIX 65 C433 1 0.087739 0.301616 -0.630098 11.00000 0.14407 0.22240 = 0.22199 0.08159 0.02522 0.02769 AFIX 43 H433 2 0.096011 0.332237 -0.639293 11.00000 -1.20000 AFIX 65 C432 1 0.099509 0.288755 -0.587714 11.00000 0.10296 0.12734 = 0.20962 -0.04962 0.02431 -0.00506 AFIX 0 S52 5 -0.167605 0.515519 -0.138172 11.00000 0.26909 0.37838 = 0.27042 -0.05377 0.00080 0.00465 C79 1 0.101393 0.566952 0.384251 11.00000 0.14378 0.17514 = 0.21721 -0.04410 -0.01054 0.00670 AFIX 13 H79 2 0.113710 0.586751 0.409143 11.00000 -1.20000 AFIX 0 C358 1 0.576421 0.845770 0.126323 11.00000 0.19593 0.16859 = 0.15696 -0.03293 -0.00626 0.08931 AFIX 23 H35A 2 0.607380 0.857215 0.141479 11.00000 -1.20000 H35B 2 0.549457 0.846255 0.146549 11.00000 -1.20000 AFIX 0 PART -1 S393 5 0.833334 0.859043 -0.055771 0.59089 0.22400 0.20746 = 0.23769 0.03435 -0.07265 0.00693 PART 0 O53 4 -0.217313 0.533548 -0.159310 11.00000 0.51753 0.32872 = 0.28959 -0.04734 0.07800 -0.09223 O360 4 0.558316 0.862802 0.052962 11.00000 0.13507 0.15161 = 0.18211 -0.01174 -0.06646 0.01088 C359 1 0.563315 0.879670 0.087744 11.00000 0.15401 0.16643 = 0.23908 -0.04375 -0.11602 0.04343 N457 3 0.046142 0.249313 -0.420957 11.00000 0.16160 0.22499 = 0.19968 -0.01234 0.01151 0.00478 AFIX 43 H457 2 0.043790 0.244209 -0.448455 11.00000 -1.20000 AFIX 0 O456 4 0.052746 0.214963 -0.356813 11.00000 0.18243 0.21798 = 0.23137 -0.02594 0.02045 0.00986 O560 4 0.304237 0.086120 -0.322241 11.00000 0.14799 0.13782 = 0.20139 -0.01560 -0.00928 0.02053 C558 1 0.291514 0.006419 -0.342880 11.00000 0.16394 0.16946 = 0.14218 -0.02000 0.02400 -0.06547 AFIX 23 H55A 2 0.314040 -0.020339 -0.340153 11.00000 -1.20000 H55B 2 0.257765 -0.005182 -0.336742 11.00000 -1.20000 AFIX 0 C559 1 0.308376 0.045135 -0.308679 11.00000 0.11882 0.14558 = 0.21253 -0.01468 0.08684 -0.00971 N557 3 0.291072 0.022581 -0.386927 11.00000 0.13751 0.16909 = 0.19326 -0.05789 0.04994 -0.02585 AFIX 43 H557 2 0.291066 0.053004 -0.390742 11.00000 -1.20000 AFIX 116 N547 3 0.302415 0.058576 -0.472810 11.00000 0.07288 0.18329 = 0.15762 -0.03980 0.00609 0.02043 C548 1 0.298432 0.009265 -0.467989 11.00000 0.17399 0.08429 = 0.30086 0.01025 0.05478 -0.00110 C549 1 0.295531 -0.020839 -0.504265 11.00000 0.10984 0.08488 = 0.32825 0.00706 -0.02260 0.00268 AFIX 43 H549 2 0.292865 -0.053831 -0.501040 11.00000 -1.20000 AFIX 115 C550 1 0.296613 -0.001631 -0.545363 11.00000 0.11246 0.18317 = 0.15560 -0.00907 -0.01116 0.01833 C545 1 0.300596 0.047680 -0.550185 11.00000 0.08530 0.12953 = 0.19484 -0.04394 -0.01542 0.02748 C546 1 0.303498 0.077784 -0.513909 11.00000 0.08817 0.17809 = 0.12696 -0.02439 0.01255 0.01522 C541 1 0.307481 0.127095 -0.518728 11.00000 0.09660 0.09488 = 0.22006 -0.03839 -0.02368 0.03319 C542 1 0.308564 0.146303 -0.559825 11.00000 0.08080 0.17409 = 0.13121 0.00854 -0.01953 0.02803 AFIX 43 H542 2 0.311229 0.179296 -0.563050 11.00000 -1.20000 AFIX 115 C543 1 0.305662 0.116201 -0.596102 11.00000 0.05107 0.24718 = 0.13131 0.04139 -0.00216 0.01102 AFIX 43 H543 2 0.306387 0.129053 -0.623599 11.00000 -1.20000 AFIX 115 C544 1 0.301679 0.066890 -0.591282 11.00000 0.13782 0.17351 = 0.16346 0.01719 0.00530 0.04652 AFIX 43 H544 2 0.299738 0.046750 -0.615554 11.00000 -1.20000 AFIX 0 C562 1 0.333594 0.060120 -0.232727 11.00000 0.18614 0.18673 = 0.14510 -0.00962 0.01778 0.00639 AFIX 13 H562 2 0.344203 0.092096 -0.241904 11.00000 -1.20000 AFIX 0 C304 1 0.716714 0.741622 -0.107328 11.00000 0.14269 0.20258 = 0.19044 0.00586 0.00650 -0.02170 AFIX 23 H30A 2 0.739898 0.740158 -0.130698 11.00000 -1.20000 H30B 2 0.684006 0.750532 -0.119662 11.00000 -1.20000 AFIX 0 N303 3 0.734173 0.777626 -0.077622 11.00000 0.14519 0.18855 = 0.17550 0.00143 -0.00122 -0.00214 AFIX 43 H303 2 0.739556 0.769848 -0.051078 11.00000 -1.20000 AFIX 66 C709 1 0.930576 0.102469 -0.526979 11.00000 0.07640 0.17209 = 0.18672 -0.03477 -0.00021 0.03709 C708 1 0.924461 0.071110 -0.493095 11.00000 0.10624 0.15068 = 0.11223 0.03382 0.01003 -0.01860 AFIX 43 H708 2 0.924177 0.082858 -0.464823 11.00000 -1.20000 AFIX 65 C707 1 0.918771 0.022191 -0.501467 11.00000 0.06830 0.20125 = 0.15359 0.04682 -0.00958 0.00430 AFIX 43 H707 2 0.914680 0.001210 -0.478796 11.00000 -1.20000 AFIX 65 C706 1 0.919195 0.004632 -0.543723 11.00000 0.08819 0.12696 = 0.19658 0.04230 -0.04846 -0.02104 AFIX 43 H706 2 0.915388 -0.028098 -0.549324 11.00000 -1.20000 AFIX 65 C705 1 0.925309 0.035991 -0.577607 11.00000 0.04974 0.15423 = 0.14762 -0.01894 -0.01740 0.01891 N710 3 0.931000 0.084909 -0.569236 11.00000 0.06394 0.13058 = 0.17027 0.01805 -0.00481 0.01550 AFIX 0 O712 4 0.936022 0.169376 -0.483496 11.00000 0.09198 0.18234 = 0.15608 0.00905 -0.01070 0.02585 C711 1 0.932877 0.151286 -0.521241 11.00000 0.05913 0.18065 = 0.11687 -0.03085 0.00018 -0.02561 O302 4 0.734503 0.828655 -0.129769 11.00000 0.22994 0.27911 = 0.24341 0.01424 -0.02981 0.01529 S451 5 0.057002 0.030281 -0.372142 11.00000 0.24578 0.27614 = 0.30325 0.01418 0.00944 -0.00562 O452 4 0.055303 0.056749 -0.325861 11.00000 0.44689 0.32835 = 0.42076 0.02805 0.10046 0.00517 O454 4 0.106982 0.009458 -0.385151 11.00000 0.37913 0.29003 = 0.27657 -0.00760 -0.02916 -0.00399 O453 4 0.002854 0.014264 -0.392871 11.00000 0.44689 0.32835 = 0.42076 0.02805 0.10046 0.00517 N355 3 0.582656 0.797866 0.110971 11.00000 0.13780 0.13567 = 0.16235 0.01940 0.00748 -0.00015 AFIX 43 H355 2 0.578963 0.791761 0.083675 11.00000 -1.20000 AFIX 116 C350 1 0.603710 0.630736 0.132517 11.00000 0.10648 0.14787 = 0.17059 0.04437 -0.02792 0.03118 C349 1 0.602721 0.677220 0.149117 11.00000 0.15699 0.16246 = 0.16459 0.00944 0.01939 0.04026 AFIX 43 H349 2 0.604583 0.682646 0.178875 11.00000 -1.20000 AFIX 115 C348 1 0.598949 0.715595 0.121240 11.00000 0.14124 0.14901 = 0.11016 0.01771 0.01037 0.02223 N347 3 0.596167 0.707486 0.076763 11.00000 0.06869 0.14895 = 0.16669 -0.00546 -0.00063 0.01458 C346 1 0.597156 0.661002 0.060162 11.00000 0.06831 0.18317 = 0.11433 0.02444 -0.01523 0.03075 C345 1 0.600928 0.622627 0.088038 11.00000 0.13306 0.11534 = 0.13361 -0.01743 -0.00970 0.02545 C344 1 0.601917 0.576142 0.071440 11.00000 0.06917 0.18083 = 0.15226 0.01035 -0.03204 0.00582 AFIX 43 H344 2 0.604440 0.550467 0.090092 11.00000 -1.20000 AFIX 115 C343 1 0.599134 0.568032 0.026963 11.00000 0.09404 0.09121 = 0.26512 0.02471 -0.03759 0.01696 AFIX 43 H343 2 0.599796 0.536931 0.015857 11.00000 -1.20000 AFIX 115 C342 1 0.595362 0.606406 -0.000914 11.00000 0.08995 0.17863 = 0.21057 -0.07172 -0.06437 0.04306 AFIX 43 H342 2 0.593500 0.600980 -0.030673 11.00000 -1.20000 AFIX 115 C341 1 0.594373 0.652891 0.015685 11.00000 0.09261 0.13831 = 0.17191 0.01158 -0.04611 0.01625 AFIX 0 N257 3 0.321606 0.771456 -0.142525 11.00000 0.12394 0.15963 = 0.14863 0.01850 -0.03495 0.02017 AFIX 43 H257 2 0.322292 0.741388 -0.137069 11.00000 -1.20000 AFIX 0 C255 1 0.327282 0.807970 -0.109490 11.00000 0.09681 0.14677 = 0.17508 0.00266 -0.01415 0.01851 O256 4 0.325329 0.848657 -0.113846 11.00000 0.16189 0.11968 = 0.28616 -0.03530 -0.06187 0.02368 O685 4 0.858651 -0.250699 -0.589102 11.00000 0.24607 0.23452 = 0.20575 -0.00076 -0.00701 0.03170 C684 1 0.842450 -0.232001 -0.621135 11.00000 0.25090 0.19748 = 0.19518 -0.03064 -0.01015 0.02698 C185 1 0.396654 0.417622 -0.083273 11.00000 0.23283 0.17385 = 0.15961 0.01935 0.02939 0.01298 AFIX 137 H18A 2 0.409730 0.448404 -0.073288 11.00000 -1.50000 H18B 2 0.360632 0.416180 -0.080619 11.00000 -1.50000 H18C 2 0.404337 0.412848 -0.113031 11.00000 -1.50000 AFIX 0 C387 1 0.924072 0.924247 0.059477 11.00000 0.16964 0.22146 = 0.15531 -0.02361 0.00062 0.01115 AFIX 137 H38C 2 0.923032 0.937713 0.088147 11.00000 -1.50000 H38D 2 0.954758 0.906998 0.056892 11.00000 -1.50000 H38E 2 0.895494 0.902795 0.054064 11.00000 -1.50000 AFIX 0 C334 1 0.583574 0.803176 -0.122502 11.00000 0.12599 0.11297 = 0.19096 -0.00667 -0.01650 -0.04511 AFIX 43 H334 2 0.575290 0.810218 -0.151171 11.00000 -1.20000 AFIX 0 C335 1 0.579577 0.762533 -0.110879 11.00000 0.09580 0.13300 = 0.20076 0.00160 -0.01250 -0.01272 AFIX 43 H335 2 0.568845 0.738597 -0.130678 11.00000 -1.20000 AFIX 0 C333 1 0.599159 0.837557 -0.096096 11.00000 0.12447 0.16286 = 0.20944 0.07553 0.01501 0.05299 AFIX 43 H333 2 0.598406 0.868543 -0.106594 11.00000 -1.20000 AFIX 0 C332 1 0.617625 0.831993 -0.051731 11.00000 0.12447 0.16286 = 0.20944 0.07553 0.01501 0.05299 C300 1 0.768559 0.853387 -0.051033 11.00000 0.18042 0.13830 = 0.17625 0.01011 -0.00592 0.02414 C301 1 0.742113 0.819106 -0.087230 11.00000 0.24446 0.20825 = 0.14928 0.03014 0.00682 -0.03500 C155 1 0.080223 0.573839 -0.135566 11.00000 0.13168 0.18953 = 0.24207 -0.03197 0.00787 0.01400 S151 5 0.085382 0.756583 -0.166367 11.00000 0.23431 0.27565 = 0.27566 0.02804 0.01088 0.01307 O153 4 0.134761 0.781572 -0.150155 11.00000 0.24173 0.29983 = 0.27044 0.04257 0.03142 0.00640 O672 4 0.600477 -0.148038 -0.680415 11.00000 0.24780 0.30416 = 0.27021 -0.01239 0.01799 0.01624 O156 4 0.076042 0.569448 -0.178663 11.00000 0.19727 0.23973 = 0.22492 0.00673 -0.00200 -0.00373 O239 4 0.318508 0.571075 -0.020378 11.00000 0.12926 0.16008 = 0.11775 0.01137 0.01666 0.01323 N240 3 0.345749 0.645696 -0.045868 11.00000 0.10463 0.11617 = 0.14514 -0.01816 -0.00159 0.03056 AFIX 43 H240 2 0.353771 0.659810 -0.069170 11.00000 -1.20000 AFIX 0 C238 1 0.335429 0.599070 -0.049265 11.00000 0.07565 0.16542 = 0.12428 -0.01193 0.01416 0.04907 C283 1 0.625206 0.762226 -0.224943 11.00000 0.21581 0.18814 = 0.16935 -0.00157 0.01014 -0.02194 AFIX 137 H28C 2 0.594001 0.744249 -0.223058 11.00000 -1.50000 H28D 2 0.618106 0.794382 -0.233339 11.00000 -1.50000 H28E 2 0.643171 0.762825 -0.197293 11.00000 -1.50000 AFIX 116 C250 1 0.340765 0.804182 0.011387 11.00000 0.10682 0.16617 = 0.15743 -0.03999 -0.00470 0.03107 C249 1 0.336294 0.820740 -0.030675 11.00000 0.15668 0.09188 = 0.19530 -0.04357 0.02737 0.01333 AFIX 43 H249 2 0.334352 0.853408 -0.035585 11.00000 -1.20000 AFIX 115 C248 1 0.334724 0.788470 -0.065401 11.00000 0.14987 0.14086 = 0.25423 0.02093 0.08171 0.04518 N247 3 0.337625 0.739643 -0.058064 11.00000 0.10078 0.13885 = 0.13694 -0.04740 -0.00744 -0.00453 C246 1 0.342097 0.723085 -0.016001 11.00000 0.11447 0.13206 = 0.14227 -0.03937 -0.00426 0.01853 C245 1 0.343667 0.755354 0.018724 11.00000 0.10682 0.16617 = 0.15743 -0.03999 -0.00470 0.03107 C244 1 0.348139 0.738798 0.060787 11.00000 0.10827 0.18563 = 0.19534 -0.07851 0.04823 -0.00528 AFIX 43 H244 2 0.349189 0.760389 0.084020 11.00000 -1.20000 AFIX 115 C243 1 0.351041 0.689971 0.068125 11.00000 0.11796 0.22025 = 0.16064 -0.10208 -0.01548 0.01718 AFIX 43 H243 2 0.354033 0.678894 0.096268 11.00000 -1.20000 AFIX 115 C242 1 0.349471 0.657701 0.033401 11.00000 0.12315 0.23457 = 0.17576 0.10558 -0.03024 -0.03488 AFIX 43 H242 2 0.351412 0.625033 0.038311 11.00000 -1.20000 AFIX 115 C241 1 0.344999 0.674258 -0.008662 11.00000 0.04123 0.12034 = 0.21790 -0.02228 0.03547 0.00899 AFIX 0 C128 1 0.191859 0.475424 -0.035410 11.00000 0.19470 0.23751 = 0.22577 -0.04250 -0.01463 0.01471 N130 3 0.182269 0.498280 -0.002949 11.00000 0.14978 0.18992 = 0.21148 -0.02350 0.00376 0.00847 AFIX 43 H130 2 0.187655 0.528705 -0.000433 11.00000 -1.20000 AFIX 0 C663 1 0.412789 -0.129981 -0.663063 11.00000 0.20563 AFIX 23 H66C 2 0.396312 -0.150667 -0.642804 11.00000 -1.20000 H66D 2 0.435691 -0.150328 -0.678117 11.00000 -1.20000 AFIX 66 C234 1 0.340388 0.507649 -0.140947 11.00000 0.16262 0.10658 = 0.16949 -0.01368 -0.01225 0.01906 AFIX 43 H234 2 0.331168 0.475917 -0.147459 11.00000 -1.20000 AFIX 65 C233 1 0.364886 0.535108 -0.171097 11.00000 0.16140 0.16119 = 0.16143 -0.00700 0.02740 0.05533 AFIX 43 H233 2 0.372058 0.521748 -0.197782 11.00000 -1.20000 AFIX 65 C232 1 0.378667 0.582534 -0.161364 11.00000 0.07980 0.13128 = 0.15650 -0.02126 -0.00750 0.02273 N237 3 0.367948 0.602501 -0.121481 11.00000 0.08956 0.13056 = 0.14084 0.00440 -0.02946 0.01280 C236 1 0.343450 0.575043 -0.091331 11.00000 0.06830 0.13588 = 0.20550 -0.02833 -0.01980 0.00949 C235 1 0.329670 0.527616 -0.101063 11.00000 0.06830 0.13588 = 0.20550 -0.02833 -0.01980 0.00949 AFIX 43 H235 2 0.313279 0.509245 -0.080890 11.00000 -1.20000 AFIX 0 C757 1 0.812925 0.291652 -0.618497 11.00000 0.13031 0.11315 = 0.18483 0.00590 -0.00797 -0.00070 C563 1 0.285719 0.064769 -0.206804 11.00000 0.19889 AFIX 23 H56C 2 0.277265 0.034324 -0.193967 11.00000 -1.20000 H56D 2 0.257504 0.073642 -0.225846 11.00000 -1.20000 AFIX 0 C411 1 0.185196 0.102778 -0.515359 11.00000 0.14690 0.15998 = 0.17129 0.00395 -0.00862 -0.00388 C75 1 -0.056685 0.586270 0.428290 11.00000 0.18392 0.33767 = 0.31314 -0.05702 0.00556 -0.03198 AFIX 137 H75A 2 -0.069261 0.614587 0.441629 11.00000 -1.50000 H75B 2 -0.031946 0.572223 0.447495 11.00000 -1.50000 H75C 2 -0.084172 0.563725 0.422241 11.00000 -1.50000 AFIX 0 C776 1 0.988472 0.183032 -0.974204 11.00000 0.18179 0.28355 = 0.30552 0.01719 -0.03234 -0.00983 AFIX 137 H77C 2 1.014423 0.163503 -0.985351 11.00000 -1.50000 H77D 2 0.991260 0.214607 -0.985784 11.00000 -1.50000 H77E 2 0.955849 0.169104 -0.982446 11.00000 -1.50000 AFIX 0 PART 1 S394 5 0.773377 0.909626 -0.069499 0.44243 0.16018 0.18091 = 0.12603 0.00013 0.01076 0.02276 PART 0 C365 1 0.557488 0.992539 0.061063 11.00000 0.13910 0.20214 = 0.20509 0.03946 0.01261 0.01165 N686 3 0.859963 -0.178750 -0.629852 11.00000 0.35731 0.20732 = 0.19123 -0.02859 -0.00994 0.01258 AFIX 43 H686 2 0.842776 -0.161476 -0.647621 11.00000 -1.20000 AFIX 0 C765 1 0.772736 0.265974 -0.830937 11.00000 0.23461 AFIX 23 H76C 2 0.769553 0.300297 -0.833851 11.00000 -1.20000 H76D 2 0.743308 0.253612 -0.816725 11.00000 -1.20000 AFIX 0 O83 4 0.161579 0.616018 0.353758 11.00000 0.22101 0.19213 = 0.20045 0.00874 -0.01733 0.02095 C82 1 0.124932 0.584508 0.344182 11.00000 0.26026 0.22105 = 0.20431 0.03594 0.03901 0.00646 C766 1 0.775885 0.241871 -0.876157 11.00000 0.29253 C474 1 0.243315 0.616563 -0.465998 11.00000 0.20482 0.27318 = 0.23741 0.03034 0.04977 0.05498 AFIX 137 H47C 2 0.236008 0.622848 -0.436368 11.00000 -1.50000 H47D 2 0.214446 0.623999 -0.484329 11.00000 -1.50000 H47E 2 0.271877 0.636036 -0.473592 11.00000 -1.50000 AFIX 0 C564 1 0.295519 0.103975 -0.170473 11.00000 0.26090 C293 1 0.585630 0.576105 -0.385379 11.00000 0.22323 C664 1 0.372250 -0.120497 -0.696193 11.00000 0.27112 O357 4 0.597492 0.767782 0.178532 11.00000 0.16367 0.20159 = 0.16684 0.02111 -0.01291 0.04970 C356 1 0.593629 0.763567 0.136720 11.00000 0.14708 0.13655 = 0.14280 -0.01294 0.03107 0.00946 C463 1 0.023157 0.449459 -0.455755 11.00000 0.22150 AFIX 23 H46A 2 0.000236 0.445821 -0.432359 11.00000 -1.20000 H46B 2 0.030781 0.483456 -0.457907 11.00000 -1.20000 AFIX 0 O125 4 0.195948 0.451129 -0.198831 11.00000 0.21649 0.39250 = 0.32943 0.03616 -0.00486 -0.01103 O127 4 0.263584 0.517096 -0.227369 11.00000 0.21560 0.48417 = 0.25710 -0.03669 0.02985 -0.05463 O782 4 1.183117 0.176618 -0.863898 11.00000 0.15906 0.32399 = 0.17296 -0.09143 0.02849 0.06169 O182 4 0.475251 0.295113 -0.052470 11.00000 0.18347 0.19496 = 0.21227 0.01808 0.00350 0.03262 C180 1 0.417528 0.203427 -0.215644 11.00000 0.22442 AFIX 137 H18D 2 0.415945 0.171388 -0.227411 11.00000 -1.50000 H18E 2 0.448704 0.218904 -0.223029 11.00000 -1.50000 H18F 2 0.389536 0.221002 -0.227386 11.00000 -1.50000 AFIX 0 C274 1 0.532860 0.710224 -0.453676 11.00000 0.21660 0.21546 = 0.22859 -0.04326 0.01731 0.01334 AFIX 137 H27A 2 0.515666 0.680589 -0.461937 11.00000 -1.50000 H27B 2 0.563612 0.713200 -0.468861 11.00000 -1.50000 H27C 2 0.511464 0.736465 -0.460816 11.00000 -1.50000 AFIX 0 C687 1 0.905675 -0.159281 -0.607357 11.00000 0.29850 0.21985 = 0.17307 -0.06668 -0.04763 0.02308 AFIX 13 H687 2 0.931615 -0.183672 -0.605235 11.00000 -1.20000 AFIX 0 C688 1 0.926715 -0.113427 -0.630290 11.00000 0.26298 0.28843 = 0.25899 0.02942 -0.00014 0.01994 AFIX 137 H68I 2 0.914127 -0.113489 -0.659862 11.00000 -1.50000 H68J 2 0.963030 -0.113647 -0.629346 11.00000 -1.50000 H68K 2 0.915804 -0.085217 -0.615631 11.00000 -1.50000 AFIX 0 O55 4 -0.116038 0.532849 -0.160063 11.00000 0.34920 0.36382 = 0.32352 -0.02619 0.02868 -0.03144 O152 4 0.081651 0.727676 -0.210341 11.00000 0.31898 0.34059 = 0.38545 0.10719 0.08559 0.03986 C178 1 0.420872 0.250684 -0.145439 11.00000 0.19552 AFIX 23 H17A 2 0.455220 0.262718 -0.148484 11.00000 -1.20000 H17B 2 0.398257 0.272583 -0.160081 11.00000 -1.20000 AFIX 0 C781 1 1.148750 0.199102 -0.863809 11.00000 0.08490 0.17308 = 0.19456 -0.06715 0.04031 0.00557 O602 4 0.680268 -0.062806 -0.477344 11.00000 0.22504 0.22579 = 0.19138 0.01080 0.02914 0.01737 C392 1 0.831008 0.909067 -0.097710 11.00000 0.20422 0.33644 = 0.27802 -0.03138 0.03848 -0.00719 C464 1 -0.006408 0.433675 -0.497832 11.00000 0.25402 C179 1 0.415044 0.201856 -0.167712 11.00000 0.19581 N183 3 0.403983 0.334825 -0.077010 11.00000 0.15737 0.15270 = 0.24887 -0.00516 0.09384 0.02344 AFIX 43 H183 2 0.376059 0.333219 -0.092351 11.00000 -1.20000 AFIX 0 C481 1 0.458784 0.624037 -0.368954 11.00000 0.30156 AFIX 137 H48G 2 0.482050 0.601949 -0.380628 11.00000 -1.50000 H48H 2 0.474929 0.641190 -0.344778 11.00000 -1.50000 H48I 2 0.448616 0.646273 -0.390801 11.00000 -1.50000 AFIX 0 N691 3 0.843186 -0.154206 -0.547025 11.00000 0.16978 0.24930 = 0.25155 -0.02226 0.01370 0.00634 AFIX 43 H691 2 0.820207 -0.168017 -0.563733 11.00000 -1.20000 AFIX 0 O427 4 0.234821 0.251603 -0.294432 11.00000 0.23758 0.30166 = 0.26737 -0.05079 0.00378 -0.05288 C738 1 0.790334 0.078220 -0.587148 11.00000 0.13906 0.12976 = 0.09617 0.01494 0.01783 0.05022 O793 4 1.001694 0.012052 -0.836790 11.00000 0.22511 O54 4 -0.168913 0.460531 -0.122079 11.00000 0.32013 0.29320 = 0.27167 -0.04681 0.00227 -0.02366 C80 1 0.124540 0.512791 0.388243 11.00000 0.19856 AFIX 23 H80A 2 0.109598 0.493138 0.364660 11.00000 -1.20000 H80B 2 0.160646 0.515209 0.384135 11.00000 -1.20000 AFIX 0 O677 4 0.746645 -0.190494 -0.595441 11.00000 0.22752 0.20669 = 0.25785 -0.00462 0.02402 0.02505 C278 1 0.652937 0.802837 -0.378751 11.00000 0.15517 0.60712 = 0.34599 0.11863 0.01924 -0.02014 O280 4 0.716504 0.759599 -0.333688 11.00000 0.34472 0.32383 = 0.35039 0.05408 0.09897 0.08377 C279 1 0.673344 0.769728 -0.337743 11.00000 0.22266 0.21976 = 0.24334 -0.04175 0.08514 -0.02833 C181 1 0.434358 0.295841 -0.071872 11.00000 0.21607 0.17439 = 0.20616 0.00862 0.05435 0.05792 C164 1 0.137549 0.342974 -0.116223 11.00000 0.18482 0.23266 = 0.25138 -0.03946 0.01386 -0.00469 C601 1 0.704448 -0.029222 -0.504379 11.00000 0.23929 0.19473 = 0.18404 -0.02066 0.03186 0.00567 O690 4 0.923935 -0.118778 -0.542782 11.00000 0.28485 0.32681 = 0.31220 -0.04946 -0.00130 0.03996 C258 1 0.314740 0.789234 -0.185116 11.00000 0.15414 0.17642 = 0.17113 -0.02780 0.01114 0.01438 AFIX 23 H25A 2 0.338710 0.815504 -0.188932 11.00000 -1.20000 H25B 2 0.280907 0.801582 -0.188844 11.00000 -1.20000 AFIX 0 C676 1 0.733755 -0.189408 -0.638962 11.00000 0.22557 0.14589 = 0.18302 0.00336 0.00845 0.00952 O653 4 0.549981 0.263585 -0.726086 11.00000 0.34383 0.19717 = 0.28385 0.07246 -0.00958 0.00162 C167 1 0.241603 0.327777 -0.111711 11.00000 0.18731 0.15969 = 0.17896 0.02835 0.01580 0.01151 AFIX 13 H167 2 0.233370 0.303205 -0.134052 11.00000 -1.20000 AFIX 0 C428 1 0.160990 0.310125 -0.478847 11.00000 0.17909 0.21728 = 0.17306 -0.04603 -0.01818 0.02521 C86 1 0.112659 0.568703 0.231907 11.00000 0.13752 0.15244 = 0.18278 0.02047 0.01334 0.01890 AFIX 137 H86A 2 0.079582 0.577982 0.221728 11.00000 -1.50000 H86B 2 0.111857 0.535272 0.238614 11.00000 -1.50000 H86C 2 0.136380 0.574432 0.209865 11.00000 -1.50000 AFIX 0 C81 1 0.116768 0.487435 0.429175 11.00000 10.28000 C381 1 0.872127 1.109404 0.107714 11.00000 0.22004 C382 1 0.871582 1.110101 0.157400 11.00000 0.28523 AFIX 137 H38F 2 0.839182 1.098625 0.166201 11.00000 -1.50000 H38G 2 0.877695 1.142258 0.168126 11.00000 -1.50000 H38H 2 0.897530 1.089854 0.168875 11.00000 -1.50000 AFIX 0 O797 4 1.104885 0.005224 -0.911948 11.00000 0.30462 O798 4 1.053218 0.015258 -0.976029 11.00000 0.27845 C796 1 1.065088 0.018666 -0.934157 11.00000 0.29133 C177 1 0.409878 0.250634 -0.098019 11.00000 0.21679 0.19932 = 0.19329 -0.00664 -0.01463 0.01717 AFIX 13 H177 2 0.427243 0.222823 -0.086216 11.00000 -1.20000 AFIX 0 O154 4 0.034819 0.779813 -0.152944 11.00000 0.29567 0.26976 = 0.30298 0.03248 0.02682 0.06098 O126 4 0.163454 0.522351 -0.229472 11.00000 0.31627 0.39280 = 0.23649 -0.01757 -0.01638 -0.00657 C689 1 0.889397 -0.143857 -0.561156 11.00000 0.23969 0.21735 = 0.49303 0.00255 -0.14564 -0.02753 HKLF 4 REM c3sd382dc_w1_ in P1 #1 REM wR2 = 0.2200, GooF = S = 0.996, Restrained GooF = 1.011 for all data REM R1 = 0.0707 for 44786 Fo > 4sig(Fo) and 0.0914 for all 65936 data REM 5927 parameters refined using 559 restraints END WGHT 0.1543 0.0000 REM Highest difference peak 0.312, deepest hole -0.232, 1-sigma level 0.036 Q1 1 0.0815 0.2765 -0.5877 11.00000 0.05 0.29 Q2 1 0.7412 -0.0675 -0.1840 11.00000 0.05 0.22 Q3 1 0.4239 -0.0432 -0.4751 11.00000 0.05 0.21 Q4 1 0.2674 0.1807 -0.0437 11.00000 0.05 0.20 Q5 1 0.4289 0.0333 -0.5033 11.00000 0.05 0.19 Q6 1 0.0558 0.2190 -0.6232 11.00000 0.05 0.19 Q7 1 0.1554 0.5135 0.4609 11.00000 0.05 0.19 Q8 1 0.1020 0.4236 0.4324 11.00000 0.05 0.18 Q9 1 0.6158 0.5457 -0.3880 11.00000 0.05 0.18 Q10 1 0.4045 0.9748 0.1213 11.00000 0.05 0.17 Q11 1 0.6786 0.9720 0.1567 11.00000 0.05 0.17 Q12 1 0.9434 0.3177 -0.5316 11.00000 0.05 0.17 Q13 1 0.8183 -0.1830 -0.4763 11.00000 0.05 0.17 Q14 1 0.0433 0.3282 -0.4245 11.00000 0.05 0.17 Q15 1 0.9389 0.1746 -0.5336 11.00000 0.05 0.17 Q16 1 0.4315 0.1136 -0.5084 11.00000 0.05 0.17 Q17 1 0.3194 0.1955 -0.4014 11.00000 0.05 0.16 Q18 1 0.3625 0.6122 -0.1311 11.00000 0.05 0.16 Q19 1 0.4821 0.8450 -0.0345 11.00000 0.05 0.16 Q20 1 0.0660 0.1483 -0.5405 11.00000 0.05 0.16 Q21 1 0.4933 0.2944 -0.4136 11.00000 0.05 0.15 Q22 1 0.4454 0.2941 -0.4014 11.00000 0.05 0.15 Q23 1 0.4406 0.2048 -0.4823 11.00000 0.05 0.15 Q24 1 0.9777 0.0184 -0.8395 11.00000 0.05 0.15 Q25 1 0.4399 0.1748 -0.1390 11.00000 0.05 0.15 Q26 1 0.4056 0.6770 -0.1181 11.00000 0.05 0.15 Q27 1 0.4235 -0.0141 -0.3732 11.00000 0.05 0.15 Q28 1 0.1913 0.1733 -0.5826 11.00000 0.05 0.15 Q29 1 0.2968 0.0812 -0.1416 11.00000 0.05 0.15 Q30 1 0.1777 0.4230 0.0051 11.00000 0.05 0.15 Q31 1 0.0603 0.0756 -0.5622 11.00000 0.05 0.15 Q32 1 0.2634 0.6619 -0.1294 11.00000 0.05 0.15 Q33 1 0.1854 0.6326 -0.1974 11.00000 0.05 0.15 Q34 1 0.5850 0.6692 -0.0497 11.00000 0.05 0.14 Q35 1 0.4817 0.7850 -0.0051 11.00000 0.05 0.14 Q36 1 -0.0490 0.6562 0.1423 11.00000 0.05 0.14 Q37 1 0.3317 0.5166 -0.0824 11.00000 0.05 0.14 Q38 1 -0.0998 0.6606 0.1445 11.00000 0.05 0.14 Q39 1 0.8745 1.1546 0.0978 11.00000 0.05 0.14 Q40 1 0.9240 0.1178 -0.5054 11.00000 0.05 0.14 Q41 1 0.4605 0.1684 -0.1562 11.00000 0.05 0.14 Q42 1 0.8144 0.1000 -0.6662 11.00000 0.05 0.14 Q43 1 0.3433 0.6971 0.0746 11.00000 0.05 0.14 Q44 1 0.3188 0.2756 -0.3631 11.00000 0.05 0.14 Q45 1 0.0694 0.5240 0.1144 11.00000 0.05 0.14 Q46 1 -0.1650 0.5660 -0.0128 11.00000 0.05 0.14 Q47 1 0.9213 0.1872 -0.6132 11.00000 0.05 0.14 Q48 1 0.7138 0.6340 -0.1040 11.00000 0.05 0.14 Q49 1 0.6082 0.8224 -0.0528 11.00000 0.05 0.14 Q50 1 0.1788 0.1355 -0.6625 11.00000 0.05 0.14 Q51 1 0.3050 0.1689 -0.4774 11.00000 0.05 0.14 Q52 1 0.8158 0.3000 -0.6877 11.00000 0.05 0.13 Q53 1 0.5877 0.5516 -0.4139 11.00000 0.05 0.13 Q54 1 1.1542 0.2652 -0.9030 11.00000 0.05 0.13 Q55 1 0.0706 0.5794 0.1527 11.00000 0.05 0.13 Q56 1 0.5728 0.0177 -0.4988 11.00000 0.05 0.13 Q57 1 0.7133 0.6661 0.1444 11.00000 0.05 0.13 Q58 1 0.7296 -0.1192 -0.5227 11.00000 0.05 0.13 Q59 1 0.4643 0.7030 -0.0249 11.00000 0.05 0.13 Q60 1 0.8614 1.0746 0.1684 11.00000 0.05 0.13 Q61 1 0.0603 0.3015 -0.0640 11.00000 0.05 0.13 Q62 1 0.0557 0.7789 0.0983 11.00000 0.05 0.13 Q63 1 -0.1510 0.7299 -0.1021 11.00000 0.05 0.13 Q64 1 0.0447 0.6821 0.1787 11.00000 0.05 0.13 Q65 1 0.5539 0.0613 -0.4356 11.00000 0.05 0.13 Q66 1 -0.0157 0.3413 0.0995 11.00000 0.05 0.13 Q67 1 0.0786 0.2640 -0.6551 11.00000 0.05 0.13 Q68 1 0.2062 0.3537 -0.4182 11.00000 0.05 0.13 Q69 1 0.7455 0.7576 -0.0738 11.00000 0.05 0.13 Q70 1 0.6408 0.2428 -0.1253 11.00000 0.05 0.13 Q71 1 0.2784 0.6591 -0.3370 11.00000 0.05 0.13 Q72 1 0.9192 0.2012 -0.7301 11.00000 0.05 0.13 Q73 1 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1.10 -12 13 29 0.40 1.88 -11 13 29 1.25 0.78 -10 13 29 0.73 -0.83 -9 13 29 0.57 0.73 -8 13 29 -1.42 -0.52 -7 13 29 2.58 -4.12 -6 13 29 2.57 1.27 -5 13 29 -0.79 0.29 -4 13 29 -1.63 -3.10 -3 13 29 -3.83 -2.02 -2 13 29 0.18 -1.63 -1 13 29 0.64 0.97 0 13 29 1.64 2.39 1 13 29 0.30 1.63 2 13 29 -0.07 0.49 3 13 29 1.02 -1.19 4 13 29 -0.56 2.68 5 13 29 0.26 -2.63 6 13 29 -0.25 1.00 7 13 29 0.17 -0.99 8 13 29 1.87 1.16 9 13 29 0.02 -1.12 10 13 29 0.40 0.10 11 13 29 0.77 0.48 12 13 29 -1.60 -0.89 13 13 29 0.40 0.90 14 13 29 -0.10 1.46 15 13 29 -1.14 0.28 16 13 29 -0.90 0.48 17 13 29 -0.79 1.20 18 13 29 -0.20 -1.30 19 13 29 -0.69 -0.86 -21 14 29 0.78 1.28 -20 14 29 -0.31 -0.48 -19 14 29 -0.43 -0.74 -18 14 29 0.44 -0.68 -17 14 29 0.25 0.64 -16 14 29 -0.99 -1.20 -15 14 29 -1.71 -0.47 -14 14 29 1.40 -0.15 -13 14 29 -0.18 0.29 -12 14 29 0.40 1.20 -11 14 29 0.48 0.40 -10 14 29 -1.97 -1.28 -9 14 29 0.19 -0.35 -8 14 29 1.09 0.27 -7 14 29 -1.72 0.36 -6 14 29 -1.26 0.80 -5 14 29 -0.30 0.51 -4 14 29 -0.91 -0.74 -3 14 29 1.02 -3.80 -2 14 29 1.47 -0.99 -1 14 29 -2.23 2.12 0 14 29 -3.40 1.87 1 14 29 -2.22 1.42 2 14 29 0.07 -2.41 3 14 29 -2.62 -0.28 4 14 29 0.00 2.12 5 14 29 1.91 -1.57 6 14 29 -1.76 -0.92 7 14 29 -0.20 -0.79 8 14 29 -0.09 0.08 9 14 29 0.69 0.30 10 14 29 0.15 0.19 11 14 29 -1.04 3.26 12 14 29 0.37 -1.48 13 14 29 1.47 -0.56 14 14 29 -0.02 -0.61 15 14 29 0.33 -0.09 16 14 29 -0.34 0.69 17 14 29 -1.72 0.92 18 14 29 -0.62 0.05 -20 15 29 0.69 0.45 -19 15 29 0.47 -1.04 -18 15 29 -0.15 0.09 -17 15 29 -0.87 -0.22 -16 15 29 -1.18 -0.09 -15 15 29 1.54 0.33 -14 15 29 1.29 0.41 -13 15 29 -1.62 1.10 -12 15 29 0.91 -1.14 -11 15 29 -0.56 0.81 -10 15 29 -0.82 -1.26 -9 15 29 -0.35 1.56 -8 15 29 -0.35 1.55 -7 15 29 1.26 -0.42 -6 15 29 -1.86 -1.37 -5 15 29 -0.17 -0.03 -4 15 29 1.14 -0.10 -3 15 29 1.06 2.07 -2 15 29 -1.05 -0.54 -1 15 29 1.26 -0.51 0 15 29 3.14 -1.63 1 15 29 -2.58 0.89 2 15 29 0.24 0.36 3 15 29 0.05 2.40 4 15 29 -1.58 0.60 5 15 29 -1.24 2.97 6 15 29 2.31 -0.07 7 15 29 0.24 -0.47 8 15 29 0.01 1.66 9 15 29 0.31 0.28 10 15 29 -0.16 -1.60 11 15 29 -0.78 -1.21 12 15 29 -0.98 3.08 13 15 29 1.09 0.50 14 15 29 0.70 0.10 15 15 29 0.84 0.41 16 15 29 -0.28 1.15 17 15 29 0.76 -0.61 -19 16 29 -0.77 -0.44 -18 16 29 -0.89 0.25 -17 16 29 1.85 -0.65 -16 16 29 0.89 1.18 -15 16 29 -0.74 0.43 -14 16 29 0.11 0.64 -13 16 29 -0.67 -1.83 -12 16 29 -0.63 0.12 -11 16 29 -0.25 -0.43 -10 16 29 0.61 0.54 -9 16 29 2.39 0.16 -8 16 29 0.56 -2.15 -7 16 29 0.21 1.80 -6 16 29 -0.02 -0.06 -5 16 29 0.92 -0.20 -4 16 29 -1.84 1.75 -3 16 29 0.10 0.22 -2 16 29 0.11 1.59 -1 16 29 -2.16 0.04 0 16 29 -1.48 3.44 1 16 29 1.88 1.11 2 16 29 -0.59 -0.96 3 16 29 -0.66 1.19 4 16 29 2.05 0.14 5 16 29 -0.25 -2.32 6 16 29 -0.08 1.95 7 16 29 1.76 -0.39 8 16 29 1.67 -0.32 9 16 29 1.60 -0.15 10 16 29 2.15 1.39 11 16 29 1.52 -0.10 12 16 29 -0.98 0.78 13 16 29 0.07 -0.53 14 16 29 0.10 -1.39 15 16 29 -0.36 -0.34 16 16 29 -1.35 1.63 -19 17 29 0.08 0.30 -18 17 29 1.21 -0.19 -17 17 29 -0.34 0.02 -16 17 29 -0.93 -0.07 -15 17 29 -0.08 -2.06 -14 17 29 -0.23 -1.13 -13 17 29 1.34 0.43 -12 17 29 1.73 0.31 -11 17 29 1.72 -0.28 -10 17 29 0.04 -1.63 -9 17 29 1.45 -1.79 -8 17 29 -0.38 0.66 -7 17 29 -0.68 -1.39 -6 17 29 -3.05 1.33 -5 17 29 -0.25 -1.83 -4 17 29 -0.06 -2.36 -3 17 29 0.74 -2.83 -2 17 29 -1.01 -2.39 -1 17 29 0.65 -0.80 0 17 29 -1.03 -0.42 1 17 29 -1.04 -0.54 2 17 29 0.09 -0.10 3 17 29 2.03 -0.61 4 17 29 0.47 -0.36 5 17 29 1.54 0.36 6 17 29 0.80 -0.84 7 17 29 1.40 -1.03 8 17 29 1.98 -1.00 9 17 29 0.84 -0.48 10 17 29 0.09 0.68 11 17 29 0.19 0.50 12 17 29 -1.16 -0.50 13 17 29 0.47 -0.51 14 17 29 0.81 -0.11 15 17 29 0.91 1.03 16 17 29 -2.05 -0.45 -18 18 29 1.21 -0.13 -17 18 29 0.85 -0.44 -16 18 29 -0.35 -0.94 -15 18 29 0.18 0.90 -14 18 29 -0.03 1.05 -13 18 29 -1.68 0.16 -12 18 29 0.56 0.10 -11 18 29 -0.12 -0.09 -10 18 29 0.45 0.63 -9 18 29 1.31 0.21 -8 18 29 -0.37 0.46 -7 18 29 -1.09 -0.22 -6 18 29 0.15 -0.84 -5 18 29 0.90 1.20 -4 18 29 0.06 -0.56 -3 18 29 -0.46 -0.24 -2 18 29 -0.15 0.08 -1 18 29 -0.32 0.49 0 18 29 -0.28 -0.46 1 18 29 -0.09 0.14 2 18 29 -1.36 -0.97 3 18 29 -1.31 0.40 4 18 29 0.83 1.12 5 18 29 -1.43 0.52 6 18 29 -0.28 1.24 7 18 29 1.27 -0.06 8 18 29 0.02 0.18 9 18 29 1.16 0.09 10 18 29 0.61 -2.24 11 18 29 0.07 -0.77 12 18 29 -0.15 -0.29 13 18 29 -1.58 -0.01 14 18 29 -1.40 -1.13 15 18 29 0.01 0.85 -17 19 29 0.57 0.02 -16 19 29 0.13 0.23 -15 19 29 -0.68 0.18 -14 19 29 -0.21 0.72 -13 19 29 1.42 0.81 -12 19 29 0.13 0.45 -11 19 29 -1.38 -0.51 -10 19 29 -0.48 0.58 -9 19 29 -0.20 -0.81 -8 19 29 -0.37 0.93 -7 19 29 -0.88 0.99 -6 19 29 0.26 0.50 -5 19 29 -1.74 1.92 -4 19 29 -0.74 0.85 -3 19 29 -1.95 -0.33 -2 19 29 -3.10 -1.42 -1 19 29 -0.98 1.70 0 19 29 1.49 0.36 1 19 29 -0.27 0.37 2 19 29 0.99 -0.45 3 19 29 1.76 0.72 4 19 29 2.50 -1.80 5 19 29 0.33 -1.79 6 19 29 0.77 -0.43 7 19 29 -0.03 0.53 8 19 29 -0.50 0.87 9 19 29 -0.06 -1.89 10 19 29 0.10 0.40 11 19 29 -0.80 -0.29 12 19 29 -0.41 0.00 13 19 29 0.12 -0.37 -15 20 29 1.30 1.36 -14 20 29 0.28 1.48 -13 20 29 -0.02 1.15 -12 20 29 1.70 1.37 -11 20 29 0.24 -1.38 -10 20 29 1.75 -0.46 -9 20 29 0.47 -0.09 -8 20 29 -0.25 -1.25 -7 20 29 -1.47 -1.31 -6 20 29 -0.17 -1.67 -5 20 29 1.37 -1.56 -4 20 29 1.17 -1.16 -3 20 29 -1.27 0.01 -2 20 29 0.42 0.84 -1 20 29 -1.46 -1.52 0 20 29 1.04 0.68 1 20 29 0.94 1.11 2 20 29 0.15 -0.16 3 20 29 -0.92 0.29 4 20 29 0.60 1.39 5 20 29 -0.37 0.39 6 20 29 0.81 0.22 7 20 29 -0.01 -0.80 8 20 29 0.62 -0.70 9 20 29 0.26 -0.90 10 20 29 -1.52 -2.14 11 20 29 0.30 -0.60 12 20 29 0.34 -0.09 -14 21 29 -0.23 -0.52 -13 21 29 -0.64 -0.43 -12 21 29 0.22 -0.73 -11 21 29 0.08 0.57 -10 21 29 -1.12 -0.44 -9 21 29 -0.07 0.31 -8 21 29 1.12 0.81 -7 21 29 0.03 0.97 -6 21 29 -0.24 -0.20 -5 21 29 0.24 0.54 -4 21 29 -1.72 -0.12 -3 21 29 -0.70 0.85 -2 21 29 1.34 -0.69 -1 21 29 0.08 1.98 0 21 29 1.75 0.15 1 21 29 -0.11 -0.01 2 21 29 -0.23 -0.57 3 21 29 0.40 -0.02 4 21 29 -1.62 -2.63 5 21 29 -0.38 -1.14 6 21 29 0.01 0.02 7 21 29 -1.01 -0.56 8 21 29 -0.41 0.36 9 21 29 -0.44 -0.29 10 21 29 -0.05 -0.11 11 21 29 -0.80 -0.45 -13 22 29 0.73 -0.55 -12 22 29 0.70 -0.28 -11 22 29 0.28 0.74 -10 22 29 1.28 -1.22 -9 22 29 -2.53 0.32 -8 22 29 -1.88 0.08 -7 22 29 0.06 -0.81 -6 22 29 -0.97 -0.83 -5 22 29 -1.69 0.81 -4 22 29 0.24 -1.10 -3 22 29 -0.59 -0.83 -2 22 29 0.14 0.17 -1 22 29 -0.44 -0.01 0 22 29 0.87 0.34 1 22 29 -0.02 0.22 2 22 29 0.92 -0.52 3 22 29 0.15 -1.46 4 22 29 0.27 0.12 5 22 29 -0.41 0.15 6 22 29 0.63 -0.65 7 22 29 -0.52 1.17 8 22 29 -0.70 0.02 9 22 29 -1.03 -0.16 -11 23 29 0.65 -0.52 -10 23 29 -0.73 1.19 -9 23 29 0.01 0.31 -8 23 29 0.32 -1.22 -7 23 29 0.21 0.79 -6 23 29 2.31 -0.31 -5 23 29 1.62 -2.83 -4 23 29 0.29 1.54 -3 23 29 0.87 0.69 -2 23 29 0.62 -0.24 -1 23 29 2.50 -0.91 0 23 29 1.61 0.45 1 23 29 -0.74 0.45 2 23 29 -0.89 0.53 3 23 29 -0.17 -0.31 4 23 29 -1.05 -1.71 5 23 29 -1.08 0.13 6 23 29 -0.70 0.02 7 23 29 1.49 -0.92 -8 24 29 0.30 0.86 -7 24 29 0.46 -0.08 -6 24 29 -0.25 0.62 -5 24 29 1.00 0.94 -4 24 29 0.42 -0.99 -3 24 29 0.44 0.26 -2 24 29 -0.12 -0.28 -1 24 29 0.60 0.40 0 24 29 0.14 -0.45 1 24 29 -0.31 -1.06 2 24 29 0.94 0.10 3 24 29 0.19 0.23 4 24 29 -0.62 -0.48 5 24 29 0.08 -0.72 -2 25 29 0.46 0.09 -1 25 29 -0.30 -0.58 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 11015) # 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 0.159 0.033 -0.038 11643 2804 ' ' 2 0.576 0.861 0.782 7 1 ' ' 3 0.825 0.924 0.370 8 1 ' ' 4 0.653 0.937 0.160 7 7 ' ' # 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 1.059 2 0 0 2.118 3 0 0 3.177 -1 1 0 1.439 0 1 0 1.002 1 1 0 1.476 2 1 0 2.366 3 1 0 3.356 4 1 0 4.381 -13 2 0 13.995 -8 4 0 9.316 -2 6 0 6.333 2 7 0 7.396 9 8 0 12.710 10 8 0 13.566 -2 12 0 12.243 3 13 0 13.609 -2 -13 1 13.375 2 -12 1 12.268 8 -10 1 13.108 -7 -8 1 11.121 -6 -8 1 10.411 -2 -7 1 7.425 2 -6 1 6.396 5 -5 1 7.287 7 -4 1 8.440 9 -3 1 10.043 -8 -2 1 8.791 -7 -2 1 7.759 -6 -2 1 6.742 -5 -2 1 5.745 -4 -2 1 4.779 -3 -2 1 3.866 -2 -2 1 3.050 11 -2 1 11.923 -6 -1 1 6.490 -5 -1 1 5.453 -4 -1 1 4.431 -3 -1 1 3.434 -2 -1 1 2.493 -1 -1 1 1.697 0 -1 1 1.338 13 -1 1 13.980 -5 0 1 5.337 -4 0 1 4.294 -3 0 1 3.265 -2 0 1 2.265 -1 0 1 1.361 0 0 1 0.905 1 0 1 1.423 -1 1 1 1.683 0 1 1 1.361 -12 3 1 13.087 -9 4 1 10.304 -6 5 1 8.042 -2 6 1 6.399 3 7 1 7.879 4 7 1 8.396 5 7 1 9.012 6 7 1 9.708 -9 10 1 13.791 -6 11 1 12.704 -2 12 1 12.286 4 13 1 13.990 -2 -13 2 13.447 -1 -13 2 13.296 2 -12 2 12.362 5 -11 2 12.335 -9 -9 2 13.450 10 -9 2 14.026 -5 -8 2 9.862 -2 -7 2 7.564 -12 -5 2 13.944 -11 -5 2 12.945 4 -5 2 6.765 -12 -4 2 13.580 -11 -4 2 12.557 -10 -4 2 11.550 -9 -4 2 10.560 6 -4 2 7.713 -12 -3 2 13.286 -11 -3 2 12.243 -10 -3 2 11.211 -9 -3 2 10.193 -8 -3 2 9.192 -7 -3 2 8.211 -6 -3 2 7.258 8 -3 2 9.199 -12 -2 2 13.066 -11 -2 2 12.007 -10 -2 2 10.957 -9 -2 2 9.917 -8 -2 2 8.889 -7 -2 2 7.875 -6 -2 2 6.881 -5 -2 2 5.915 -4 -2 2 4.990 -3 -2 2 4.133 -13 -1 2 13.998 -12 -1 2 12.922 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL c3sd382dc_w1_ in P1 #1 CELL 26.4540 27.9371 30.9544 90.94 92.55 91.43 SPGR P1 # Solvent Accessible Volume = 11662.6 # Electrons Found in S.A.V. = 2767.1 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.559 0.954 0.892 ! 3.69 eA-3 C102 0.797 0.921 0.081 ! 3.54 eA-3 Q103 0.327 0.932 0.842 ! 3.48 eA-3 C104 0.560 0.914 0.694 ! 3.27 eA-3 C105 0.658 0.952 0.152 ! 3.27 eA-3 C106 0.759 0.149 0.203 ! 3.09 eA-3 C107 0.710 0.507 0.038 ! 3.06 eA-3 Q108 0.060 0.416 0.272 ! 3.03 eA-3 C109 0.470 0.708 0.132 ! 2.98 eA-3 C110 0.408 0.115 0.344 ! 2.98 eA-3 C111 0.842 0.868 0.286 ! 2.90 eA-3 C112 0.546 0.941 0.205 ! 2.87 eA-3 Q113 0.864 0.339 0.065 ! 2.75 eA-3 C114 0.491 0.972 0.965 ! 2.73 eA-3 C115 0.846 0.382 0.248 ! 2.70 eA-3 C116 0.554 0.855 0.498 ! 2.69 eA-3 C117 0.061 0.391 0.187 ! 2.69 eA-3 Q118 0.601 0.789 0.257 ! 2.67 eA-3 Q119 0.280 0.171 0.723 ! 2.63 eA-3 C120 0.178 0.317 0.296 ! 2.62 eA-3 C121 0.436 0.015 0.909 ! 2.61 eA-3 C122 0.811 0.422 0.320 ! 2.58 eA-3 C123 0.859 0.386 0.994 ! 2.48 eA-3 C124 0.438 0.344 0.671 ! 2.46 eA-3 C125 0.162 0.416 0.272 ! 2.46 eA-3 C126 0.342 0.214 0.343 ! 2.46 eA-3 Q127 0.304 0.508 0.422 ! 2.44 eA-3 Q128 0.341 0.822 0.586 ! 2.42 eA-3 C129 0.555 0.399 0.752 ! 2.40 eA-3 C130 0.603 0.296 0.579 ! 2.38 eA-3 C131 0.132 0.800 0.099 ! 2.37 eA-3 C132 0.891 0.946 0.269 ! 2.37 eA-3 C133 0.366 0.025 0.323 ! 2.35 eA-3 Q134 0.275 0.461 0.374 ! 2.33 eA-3 C135 0.343 0.945 0.894 ! 2.31 eA-3 Q136 0.517 0.841 0.577 ! 2.30 eA-3 C137 0.285 0.558 0.657 ! 2.30 eA-3 C138 0.928 0.200 0.601 ! 2.29 eA-3 C139 0.071 0.832 0.229 ! 2.29 eA-3 C140 0.275 0.186 0.288 ! 2.25 eA-3 C141 0.189 0.652 0.730 ! 2.24 eA-3 C142 0.619 0.908 0.239 ! 2.23 eA-3 C143 0.961 0.869 0.171 ! 2.23 eA-3 Q144 0.945 0.752 0.822 ! 2.21 eA-3 C145 0.289 0.625 0.744 ! 2.20 eA-3 C146 0.214 0.492 0.174 ! 2.18 eA-3 C147 0.565 0.314 0.704 ! 2.18 eA-3 C148 0.647 0.854 0.476 ! 2.18 eA-3 C149 0.677 0.474 0.116 ! 2.15 eA-3 C150 0.103 0.610 0.740 ! 2.14 eA-3 C151 0.790 0.797 0.804 ! 2.11 eA-3 C152 0.991 0.476 0.395 ! 2.07 eA-3 C153 0.850 0.423 0.170 ! 2.06 eA-3 C154 0.409 0.290 0.328 ! 2.00 eA-3 C155 0.080 0.975 0.380 ! 2.00 eA-3 C156 0.804 0.937 0.170 ! 1.99 eA-3 C157 0.407 0.961 0.990 ! 1.96 eA-3 C158 0.059 0.875 0.087 ! 1.96 eA-3 C159 0.050 0.790 0.381 ! 1.93 eA-3 C160 0.463 0.804 0.143 ! 1.92 eA-3 C161 0.461 0.929 0.243 ! 1.90 eA-3 Q162 0.170 0.971 0.506 ! 1.88 eA-3 C163 0.349 0.426 0.165 ! 1.88 eA-3 C164 0.922 0.815 0.242 ! 1.85 eA-3 C165 0.474 0.608 0.165 ! 1.84 eA-3 Q166 0.197 0.683 0.636 ! 1.84 eA-3 C167 0.283 0.220 0.817 ! 1.82 eA-3 Q168 0.021 0.881 0.462 ! 1.80 eA-3 Q169 0.230 0.085 0.866 ! 1.78 eA-3 C170 0.296 0.550 0.399 ! 1.76 eA-3 C171 0.707 0.666 0.263 ! 1.74 eA-3 C172 0.680 0.298 0.260 ! 1.72 eA-3 C173 0.811 0.828 0.725 ! 1.71 eA-3 C174 0.298 0.866 0.631 ! 1.71 eA-3 C175 0.208 0.855 0.047 ! 1.70 eA-3 C176 0.711 0.774 0.494 ! 1.67 eA-3 C177 0.158 0.943 0.418 ! 1.65 eA-3 C178 0.183 0.125 0.754 ! 1.64 eA-3 C179 0.420 0.790 0.566 ! 1.63 eA-3 C180 0.317 0.314 0.775 ! 1.62 eA-3 C181 0.946 0.304 0.055 ! 1.62 eA-3 Q182 0.653 0.548 0.611 ! 1.60 eA-3 C183 0.061 0.930 0.159 ! 1.59 eA-3 Q184 0.683 0.871 0.640 ! 1.59 eA-3 C185 0.061 0.391 0.009 ! 1.58 eA-3 C186 0.986 0.052 0.962 ! 1.58 eA-3 C187 0.962 0.340 0.982 ! 1.57 eA-3 C188 0.554 0.174 0.209 ! 1.57 eA-3 C189 0.820 0.009 0.574 ! 1.57 eA-3 C190 0.297 0.401 0.237 ! 1.56 eA-3 C191 0.911 0.057 0.614 ! 1.56 eA-3 Q192 0.124 0.259 0.787 ! 1.55 eA-3 C193 0.334 0.864 0.711 ! 1.54 eA-3 C194 0.873 0.806 0.861 ! 1.54 eA-3 C195 0.254 0.538 0.243 ! 1.54 eA-3 C196 0.507 0.584 0.526 ! 1.53 eA-3 Q197 0.216 0.800 0.892 ! 1.53 eA-3 C198 0.780 0.007 0.708 ! 1.52 eA-3 C199 0.630 0.490 0.924 ! 1.52 eA-3 ) ; _shelx_fab_checksum 19101 _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 S791 S 1.01260(15) 0.11792(13) -0.72199(14) 0.1429(12) Uani 1 1 d . . . . . S289 S 0.55179(15) 0.65026(14) -0.19263(14) 0.1419(12) Uani 1 1 d . . . . . S193 S 0.30896(15) 0.46124(14) 0.00797(14) 0.1428(12) Uani 1 1 d . . . . . S597 S 0.53258(15) 0.15717(13) -0.33597(13) 0.1418(12) Uani 1 1 d . . . . . S493 S 0.27168(17) 0.33640(13) -0.53179(14) 0.1545(14) Uani 1 1 d . . . . . S95 S 0.03436(14) 0.66877(14) 0.17621(14) 0.1481(13) Uani 1 1 d . . . . . S524 S 0.4342(3) -0.08374(15) -0.36700(17) 0.1628(16) Uani 1 1 d . . . . . S224 S 0.4521(2) 0.88498(17) -0.16718(19) 0.1596(17) Uani 1 1 d . . . . . S723 S 0.9531(2) 0.36846(15) -0.6728(2) 0.1746(18) Uani 1 1 d . . . . . S324 S 0.7334(2) 0.8312(2) 0.2119(2) 0.1823(18) Uani 1 1 d . . . . . S551 S 0.2983(3) -0.0463(2) -0.5876(2) 0.197(2) Uani 1 1 d . . . . . S251 S 0.3451(3) 0.8485(2) 0.0542(2) 0.194(2) Uani 1 1 d . . . . . S351 S 0.6174(3) 0.5825(2) 0.1721(2) 0.193(2) Uani 1 1 d . . . . . S25 S -0.0374(2) 0.42872(18) 0.1112(3) 0.202(2) Uani 1 1 d . . . . . S694 S 0.7825(3) -0.0587(2) -0.5377(2) 0.222(3) Uani 1 1 d . U . . . S624 S 0.6639(3) 0.0567(2) -0.75955(17) 0.1822(18) Uani 1 1 d . . . . . N513 N 0.4281(3) 0.0964(4) -0.4948(3) 0.107(3) Uani 1 1 d . . . . . H513 H 0.426843 0.113666 -0.471629 0.128 Uiso 1 1 calc R . . . . O639 O 0.5483(3) 0.1482(4) -0.4477(3) 0.123(2) Uani 1 1 d . . . . . S651 S 0.5590(5) 0.2818(3) -0.6781(3) 0.259(4) Uani 1 1 d D . . . . N210 N 0.4751(3) 0.6165(4) -0.0393(4) 0.103(3) Uani 1 1 d . . . . . O212 O 0.4707(3) 0.7080(4) 0.0418(3) 0.127(3) Uani 1 1 d . . . . . O612 O 0.6880(3) 0.2194(4) -0.5396(3) 0.129(3) Uani 1 1 d . . . . . O512 O 0.4304(3) 0.1008(3) -0.5674(4) 0.123(2) Uani 1 1 d . . . . . N640 N 0.5559(3) 0.1323(4) -0.5212(4) 0.107(3) Uani 1 1 d . . . . . H640 H 0.556041 0.109119 -0.539885 0.128 Uiso 1 1 calc R . . . . C514 C 0.4286(2) 0.0475(2) -0.4886(2) 0.088(3) Uani 1 1 d . . . . . C515 C 0.4324(2) 0.0119(3) -0.5201(2) 0.121(4) Uani 1 1 d G . . . . H515 H 0.434145 0.019944 -0.549001 0.145 Uiso 1 1 calc R . . . . C516 C 0.4337(3) -0.0359(3) -0.5082(3) 0.128(4) Uani 1 1 d G . . . . H516 H 0.436261 -0.059762 -0.529275 0.154 Uiso 1 1 calc R . . . . C517 C 0.4311(3) -0.0480(2) -0.4650(3) 0.132(4) Uani 1 1 d G . . . . H517 H 0.431973 -0.079915 -0.457098 0.158 Uiso 1 1 calc R . . . . C518 C 0.4273(2) -0.01228(18) -0.4336(2) 0.115(4) Uani 1 1 d G . . . . C519 C 0.42602(14) 0.03547(18) -0.44540(19) 0.126(4) Uani 1 1 d G . . . . N520 N 0.42219(19) 0.0712(2) -0.4140(2) 0.092(2) Uani 1 1 d G . . . . C521 C 0.4196(2) 0.0591(3) -0.3707(2) 0.120(4) Uani 1 1 d G . . . . C522 C 0.4209(3) 0.0113(3) -0.3589(2) 0.127(4) Uani 1 1 d G . . . . H522 H 0.419166 0.003248 -0.329975 0.152 Uiso 1 1 calc R . . . . C523 C 0.4247(3) -0.0244(2) -0.3903(2) 0.148(5) Uani 1 1 d G . . . . C205 C 0.4772(5) 0.5684(6) -0.0431(6) 0.119(4) Uani 1 1 d . . . . . N510 N 0.4379(3) 0.1911(3) -0.4866(3) 0.117(3) Uani 1 1 d . . . . . C509 C 0.4305(3) 0.1723(3) -0.5283(3) 0.114(4) Uani 1 1 d G . . . . C508 C 0.4272(4) 0.2028(4) -0.5633(2) 0.130(4) Uani 1 1 d G . . . . H508 H 0.422198 0.190238 -0.591237 0.156 Uiso 1 1 calc R . . . . C507 C 0.4312(4) 0.2521(4) -0.5566(3) 0.182(8) Uani 1 1 d G . . . . H507 H 0.428922 0.272499 -0.579967 0.218 Uiso 1 1 calc R . . . . C506 C 0.4386(4) 0.2709(2) -0.5148(4) 0.135(5) Uani 1 1 d G . . . . H506 H 0.441286 0.303843 -0.510319 0.162 Uiso 1 1 calc R . . . . C505 C 0.4420(3) 0.2404(3) -0.4799(3) 0.120(4) Uani 1 1 d G . . . . N230 N 0.4244(4) 0.6604(4) -0.1674(4) 0.122(4) Uani 1 1 d . . . A 1 H230 H 0.428044 0.660223 -0.139643 0.146 Uiso 1 1 calc R . . A 1 N213 N 0.4647(3) 0.7104(3) -0.0333(3) 0.099(2) Uani 1 1 d . . . . . H213 H 0.463012 0.691902 -0.055806 0.119 Uiso 1 1 calc R . . . . N610 N 0.6838(3) 0.1078(5) -0.4890(4) 0.121(3) Uani 1 1 d . . . . . N354 N 0.7208(4) 0.6899(5) 0.0419(5) 0.123(3) Uani 1 1 d . . . . . H354 H 0.716781 0.714238 0.025668 0.147 Uiso 1 1 calc R . . . . N613 N 0.6796(3) 0.1446(4) -0.5682(5) 0.118(3) Uani 1 1 d . . . . . H613 H 0.675304 0.115906 -0.559133 0.142 Uiso 1 1 calc R . . . . O660 O 0.4918(3) -0.0136(3) -0.6067(4) 0.130(3) Uani 1 1 d . . . . . C722 C 0.9451(5) 0.3080(5) -0.6593(6) 0.132(5) Uani 1 1 d . . . . . N740 N 0.8040(3) 0.1227(5) -0.5781(4) 0.112(3) Uani 1 1 d . . . . . H740 H 0.812645 0.140408 -0.599146 0.134 Uiso 1 1 calc R . . . . O758 O 0.8148(4) 0.3352(5) -0.6152(4) 0.168(4) Uani 1 1 d . . . . . N713 N 0.9334(4) 0.1793(4) -0.5554(4) 0.119(3) Uani 1 1 d . . . . . H713 H 0.928464 0.163369 -0.579303 0.143 Uiso 1 1 calc R . . . . O729 O 0.9173(4) 0.1953(3) -0.7509(4) 0.136(3) Uani 1 1 d . . . . . C209 C 0.4670(5) 0.6342(6) -0.0001(7) 0.128(4) Uani 1 1 d . . . . . O539 O 0.2827(3) 0.2262(3) -0.5064(3) 0.128(3) Uani 1 1 d . . . . . N503 N 0.4921(3) 0.2284(3) -0.4176(4) 0.105(3) Uani 1 1 d . . . . . H503 H 0.501089 0.202826 -0.430762 0.126 Uiso 1 1 calc R . . . . O529 O 0.4250(3) 0.0948(3) -0.3021(4) 0.128(3) Uani 1 1 d . . . . . N337 N 0.6105(4) 0.7857(5) -0.0372(4) 0.137(4) Uani 1 1 d . . . . . C609 C 0.6820(5) 0.1582(8) -0.4922(6) 0.141(4) Uani 1 1 d . . . . . C636 C 0.5533(3) 0.0671(3) -0.4723(4) 0.123(5) Uani 1 1 d . . . . . C635 C 0.5461(3) 0.0456(4) -0.4327(3) 0.136(4) Uani 1 1 d G . . . . H635 H 0.537575 0.064124 -0.409004 0.163 Uiso 1 1 calc R . . . . C634 C 0.5516(3) -0.0035(4) -0.4286(3) 0.122(4) Uani 1 1 d G . . . . H634 H 0.546774 -0.017810 -0.402191 0.146 Uiso 1 1 calc R . . . . C633 C 0.5643(3) -0.0311(3) -0.4641(4) 0.154(6) Uani 1 1 d G . . . . H633 H 0.567993 -0.063957 -0.461367 0.185 Uiso 1 1 calc R . . . . C632 C 0.5715(3) -0.0097(4) -0.5036(3) 0.112(3) Uani 1 1 d G . . . . N637 N 0.5660(3) 0.0394(4) -0.5077(3) 0.120(3) Uani 1 1 d G . . . . N530 N 0.4006(4) 0.1406(4) -0.3587(4) 0.129(3) Uani 1 1 d . . . . . H530 H 0.396968 0.141124 -0.386454 0.155 Uiso 1 1 calc R . . . . N410 N 0.1898(3) 0.1591(4) -0.5748(4) 0.132(4) Uani 1 1 d . . . . . C409 C 0.1813(3) 0.1124(5) -0.5616(3) 0.182(8) Uani 1 1 d G . . . . C408 C 0.1719(4) 0.0760(3) -0.5923(4) 0.164(5) Uani 1 1 d G . . . . H408 H 0.166204 0.044710 -0.583483 0.197 Uiso 1 1 calc R . . . . C407 C 0.1709(4) 0.0863(4) -0.6361(3) 0.164(5) Uani 1 1 d G . . . . H407 H 0.164537 0.061944 -0.656585 0.197 Uiso 1 1 calc R . . . . C406 C 0.1793(4) 0.1331(4) -0.6492(3) 0.184(8) Uani 1 1 d G . . . . H406 H 0.178644 0.139964 -0.678534 0.221 Uiso 1 1 calc R . . . . C405 C 0.1888(3) 0.1695(3) -0.6186(5) 0.133(5) Uani 1 1 d G . . . . O71 O 0.0301(4) 0.5029(3) 0.2850(4) 0.183(5) Uani 1 1 d . . . . . H71 H 0.032956 0.474595 0.291199 0.275 Uiso 1 1 calc R . . . . O339 O 0.5767(3) 0.6663(4) -0.0782(4) 0.131(3) Uani 1 1 d D . . . . O229 O 0.4411(3) 0.7027(3) -0.2282(4) 0.128(3) Uani 1 1 d . . . . . C638 C 0.5530(4) 0.1216(5) -0.4803(8) 0.128(5) Uani 1 1 d . . . . . N340 N 0.5940(4) 0.6958(4) -0.0110(5) 0.138(4) Uani 1 1 d . . . . . H340 H 0.600263 0.722765 0.002271 0.166 Uiso 1 1 calc R . . . . N585 N 0.6335(5) 0.0364(4) -0.2431(3) 0.132(3) Uani 1 1 d . . . . . H585 H 0.603596 0.025574 -0.238315 0.158 Uiso 1 1 calc R . . . . O527 O 0.4907(6) -0.0919(3) -0.3720(3) 0.190(5) Uani 1 1 d . . . . . N719 N 0.9261(4) 0.2141(4) -0.6331(5) 0.111(3) Uani 1 1 d . . . . . O629 O 0.6090(3) -0.0537(4) -0.6299(4) 0.149(3) Uani 1 1 d . . . . . C208 C 0.4659(4) 0.6056(6) 0.0356(5) 0.110(3) Uani 1 1 d . . . . . H20A H 0.463749 0.620263 0.062590 0.131 Uiso 1 1 calc R . . . . O570 O 0.5339(5) -0.0326(4) -0.2326(3) 0.176(4) Uani 1 1 d . . . . . H570 H 0.530326 -0.059086 -0.222006 0.265 Uiso 1 1 calc R . . . . C400 C 0.3005(5) 0.3024(5) -0.5752(5) 0.145(5) Uani 1 1 d . . . . . H40A H 0.323162 0.323151 -0.590609 0.174 Uiso 1 1 calc R . . . . H40B H 0.319975 0.276499 -0.563014 0.174 Uiso 1 1 calc R . . . . O572 O 0.5282(4) 0.0801(3) -0.2161(3) 0.144(3) Uani 1 1 d . . . . . N68 N -0.1028(7) 0.5353(4) 0.2482(4) 0.152(5) Uani 1 1 d . . . . . H68 H -0.095832 0.548605 0.224240 0.183 Uiso 1 1 calc R . . . . O312 O 0.7265(3) 0.6095(4) 0.0393(3) 0.142(3) Uani 1 1 d . . . . . O094 O 0.9993(4) 0.1937(4) -0.8401(3) 0.151(3) Uani 1 1 d . . . . . N537 N 0.3417(3) 0.1947(2) -0.4042(3) 0.126(3) Uani 1 1 d . . . . . C536 C 0.3147(3) 0.2226(3) -0.4335(3) 0.132(5) Uani 1 1 d DG . . . . C535 C 0.3019(3) 0.2689(3) -0.4218(3) 0.126(4) Uani 1 1 d G . . . . H535 H 0.283872 0.287534 -0.441438 0.151 Uiso 1 1 calc R . . . . C534 C 0.3160(4) 0.2872(2) -0.3809(4) 0.163(6) Uani 1 1 d G . . . . H534 H 0.307423 0.318125 -0.373158 0.195 Uiso 1 1 calc R . . . . C533 C 0.3430(4) 0.2593(4) -0.3517(3) 0.111(3) Uani 1 1 d G . . . . H533 H 0.352407 0.271517 -0.324284 0.133 Uiso 1 1 calc R . . . . C532 C 0.3558(3) 0.2130(3) -0.3633(3) 0.124(4) Uani 1 1 d G . . . . O098 O 0.5307(4) 0.7119(4) -0.3182(3) 0.147(3) Uani 1 1 d . . . . . C641 C 0.5588(3) 0.1793(3) -0.5364(2) 0.119(4) Uani 1 1 d . . . . . C642 C 0.5667(3) 0.2210(4) -0.5116(2) 0.129(4) Uani 1 1 d G . . . . H642 H 0.569236 0.219334 -0.481554 0.155 Uiso 1 1 calc R . . . . C643 C 0.5708(3) 0.2650(3) -0.5315(3) 0.126(4) Uani 1 1 d G . . . . H643 H 0.576091 0.292838 -0.514890 0.152 Uiso 1 1 calc R . . . . C644 C 0.5670(3) 0.2674(2) -0.5764(3) 0.137(4) Uani 1 1 d G . . . . H644 H 0.569747 0.296879 -0.589728 0.165 Uiso 1 1 calc R . . . . C645 C 0.5591(2) 0.2258(2) -0.6012(3) 0.130(4) Uani 1 1 d G . . . . C646 C 0.55498(18) 0.1818(2) -0.5813(2) 0.130(4) Uani 1 1 d G . . . . N647 N 0.5471(3) 0.1401(2) -0.6061(3) 0.123(3) Uani 1 1 d G . . . . C648 C 0.5433(3) 0.1426(3) -0.6510(3) 0.127(4) Uani 1 1 d G . . . . C649 C 0.5474(3) 0.1866(4) -0.6709(2) 0.135(5) Uani 1 1 d G . . . . H649 H 0.544836 0.188214 -0.700934 0.162 Uiso 1 1 calc R . . . . C650 C 0.5553(3) 0.2282(3) -0.6461(3) 0.127(4) Uani 1 1 d G . . . . C721 C 0.9346(5) 0.2751(6) -0.6884(6) 0.138(5) Uani 1 1 d . . . . . H721 H 0.931305 0.282923 -0.717496 0.165 Uiso 1 1 calc R . . . . C504 C 0.4514(5) 0.2569(4) -0.4353(4) 0.108(3) Uani 1 1 d . . . . . H50A H 0.461133 0.290573 -0.434331 0.130 Uiso 1 1 calc R . . . . H50B H 0.421256 0.252365 -0.418960 0.130 Uiso 1 1 calc R . . . . O61 O -0.1888(3) 0.5858(5) 0.1415(4) 0.155(3) Uani 1 1 d . . . . . N703 N 0.9703(4) 0.0486(4) -0.6420(5) 0.129(3) Uani 1 1 d . U . . . H703 H 0.980107 0.075305 -0.629637 0.154 Uiso 1 1 calc R . . . . C201 C 0.5406(5) 0.5663(5) -0.1468(6) 0.116(4) Uani 1 1 d . U . . . O225 O 0.4282(5) 0.9164(3) -0.1412(4) 0.158(3) Uani 1 1 d . . . . . N730 N 0.8890(4) 0.1479(5) -0.6946(3) 0.124(3) Uani 1 1 d . . . . . H730 H 0.889261 0.145294 -0.666983 0.149 Uiso 1 1 calc R . . . . C223 C 0.4550(3) 0.8264(2) -0.1423(2) 0.126(4) Uani 1 1 d . . . . . C222 C 0.4480(3) 0.7891(3) -0.17236(19) 0.138(3) Uani 1 1 d G . . . . H222 H 0.444356 0.795627 -0.201681 0.166 Uiso 1 1 calc R . . . . C221 C 0.4464(2) 0.7420(2) -0.1586(2) 0.138(3) Uani 1 1 d G . . . . N220 N 0.4518(2) 0.73225(18) -0.1148(2) 0.107(3) Uani 1 1 d G . . . . C219 C 0.45884(16) 0.76959(19) -0.0847(2) 0.105(3) Uani 1 1 d G . . . . C218 C 0.4605(2) 0.81669(18) -0.0985(2) 0.115(4) Uani 1 1 d G . . . . C217 C 0.4675(3) 0.8540(2) -0.0684(3) 0.134(4) Uani 1 1 d G . . . . H217 H 0.468621 0.885552 -0.077621 0.161 Uiso 1 1 calc R . . . . C216 C 0.4730(3) 0.8443(3) -0.0246(2) 0.128(4) Uani 1 1 d G . . . . H216 H 0.477679 0.869273 -0.004471 0.153 Uiso 1 1 calc R . . . . C215 C 0.4713(3) 0.7972(3) -0.0108(2) 0.131(4) Uani 1 1 d G . . . . H215 H 0.474957 0.790662 0.018506 0.157 Uiso 1 1 calc R . . . . C214 C 0.4643(3) 0.7598(3) -0.0409(2) 0.108(4) Uani 1 1 d G . . . . O762 O 0.7994(4) 0.2150(4) -0.7274(4) 0.149(4) Uani 1 1 d . . . . . N361 N 0.5460(5) 0.9217(5) 0.1048(5) 0.163(4) Uani 1 1 d . U . . . H361 H 0.546134 0.925044 0.132509 0.196 Uiso 1 1 calc R . . . . N630 N 0.6093(5) -0.0045(4) -0.5714(5) 0.139(4) Uani 1 1 d . . . . . H630 H 0.619419 0.023222 -0.561391 0.167 Uiso 1 1 calc R . . . . C206 C 0.4729(4) 0.5387(4) -0.0089(7) 0.120(4) Uani 1 1 d . . . . . H206 H 0.473350 0.505646 -0.013101 0.144 Uiso 1 1 calc R . . . . N261 N 0.3374(6) 0.7657(6) -0.2561(7) 0.181(5) Uani 1 1 d . . . . . H261 H 0.347161 0.795228 -0.257663 0.218 Uiso 1 1 calc R . . . . O666 O 0.4804(4) -0.1367(3) -0.5723(4) 0.154(3) Uani 1 1 d . U . . . N4 N 0.0110(5) 0.7429(5) 0.0973(5) 0.148(4) Uani 1 1 d . . . . . H4 H 0.016143 0.715137 0.086132 0.178 Uiso 1 1 calc R . . . . O402 O 0.2509(5) 0.3036(4) -0.6406(4) 0.188(5) Uani 1 1 d . . . . . C615 C 0.6891(6) 0.1883(8) -0.6316(5) 0.150(6) Uani 1 1 d . . . . . H615 H 0.695097 0.216065 -0.614899 0.180 Uiso 1 1 calc R . . . . C207 C 0.4676(4) 0.5587(7) 0.0335(5) 0.118(4) Uani 1 1 d . . . . . H207 H 0.465640 0.539845 0.057899 0.142 Uiso 1 1 calc R . . . . N540 N 0.3128(4) 0.1526(4) -0.4795(4) 0.130(3) Uani 1 1 d . . . . . H540 H 0.322478 0.138519 -0.456203 0.157 Uiso 1 1 calc R . . . . N747 N 0.8089(2) 0.2185(3) -0.57401(19) 0.126(3) Uani 1 1 d . U . . . C755 C 0.8126(3) 0.2682(3) -0.5732(3) 0.170(4) Uani 1 1 d DG U . . . C756 C 0.8168(3) 0.2931(2) -0.5339(3) 0.170(4) Uani 1 1 d G U . . . H756 H 0.819256 0.326341 -0.533364 0.204 Uiso 1 1 calc R . . . . C750 C 0.8173(3) 0.2682(3) -0.4954(3) 0.140(4) Uani 1 1 d G U . . . C745 C 0.81356(18) 0.2185(3) -0.49615(19) 0.148(4) Uani 1 1 d G U . . . C746 C 0.80938(15) 0.1936(2) -0.53547(19) 0.121(3) Uani 1 1 d G U . . . C741 C 0.8057(2) 0.1439(2) -0.5363(3) 0.130(4) Uani 1 1 d G U . . . C742 C 0.8062(3) 0.1190(3) -0.4977(3) 0.138(4) Uani 1 1 d G U . . . H742 H 0.803687 0.085736 -0.498265 0.166 Uiso 1 1 calc R . . . . C743 C 0.8103(3) 0.1439(4) -0.4584(3) 0.158(5) Uani 1 1 d G U . . . H743 H 0.810664 0.127213 -0.432635 0.190 Uiso 1 1 calc R . . . . C744 C 0.8140(3) 0.1936(4) -0.45762(19) 0.167(5) Uani 1 1 d G U . . . H744 H 0.816839 0.210212 -0.431313 0.200 Uiso 1 1 calc R . . . . O525 O 0.3939(6) -0.1126(4) -0.3936(4) 0.189(5) Uani 1 1 d . . . . . O787 O 1.1377(4) 0.1038(5) -0.7631(4) 0.168(4) Uani 1 1 d . . . . . N567 N 0.4235(6) 0.0436(5) -0.2261(4) 0.146(4) Uani 1 1 d . . . . . H567 H 0.426246 0.060894 -0.248703 0.175 Uiso 1 1 calc R . . . . O739 O 0.7635(3) 0.0531(4) -0.5638(3) 0.135(3) Uani 1 1 d . . . . . N759 N 0.8061(4) 0.2660(5) -0.6523(6) 0.140(4) Uani 1 1 d . . . . . H759 H 0.804050 0.235198 -0.651696 0.168 Uiso 1 1 calc R . . . . C605 C 0.6837(5) 0.0878(6) -0.4498(6) 0.135(5) Uani 1 1 d . . . . . C511 C 0.4294(4) 0.1195(5) -0.5296(6) 0.102(3) Uani 1 1 d . . . . . C611 C 0.6861(4) 0.1778(7) -0.5358(5) 0.105(3) Uani 1 1 d . . . . . C569 C 0.4829(6) -0.0131(6) -0.2445(4) 0.153(6) Uani 1 1 d . . . . . H56A H 0.458049 -0.039045 -0.249002 0.183 Uiso 1 1 calc R . . . . H56B H 0.484266 0.004963 -0.270954 0.183 Uiso 1 1 calc R . . . . O702 O 0.9776(6) 0.0006(4) -0.6986(4) 0.201(5) Uani 1 1 d . U . . . C228 C 0.4359(6) 0.6971(6) -0.1868(7) 0.133(4) Uani 1 1 d . . . A 1 O502 O 0.5009(4) 0.2741(4) -0.3571(4) 0.181(4) Uani 1 1 d . . . . . C404 C 0.1989(5) 0.2161(6) -0.6263(4) 0.135(5) Uani 1 1 d . . . . . H40C H 0.167587 0.233306 -0.624613 0.162 Uiso 1 1 calc R . . . . H40D H 0.209664 0.218584 -0.655722 0.162 Uiso 1 1 calc R . . . . O227 O 0.5026(7) 0.8970(4) -0.1640(4) 0.184(5) Uani 1 1 d . . . . . N403 N 0.2378(4) 0.2410(5) -0.5971(4) 0.124(3) Uani 1 1 d . . . . . H403 H 0.247245 0.227927 -0.573255 0.149 Uiso 1 1 calc R . . . . O471 O 0.2589(5) 0.4710(5) -0.4748(5) 0.171(4) Uani 1 1 d . . . . . C714 C 0.9399(3) 0.2279(3) -0.5620(4) 0.121(4) Uani 1 1 d . . . . . C727 C 0.9361(3) 0.2438(4) -0.6043(4) 0.105(3) Uani 1 1 d G . . . . C718 C 0.9410(4) 0.2923(4) -0.6127(4) 0.154(5) Uani 1 1 d G . . . . C717 C 0.9498(4) 0.3251(3) -0.5787(5) 0.168(7) Uani 1 1 d G . . . . H717 H 0.953077 0.357600 -0.584300 0.201 Uiso 1 1 calc R . . . . C716 C 0.9536(4) 0.3093(5) -0.5364(5) 0.197(8) Uani 1 1 d G . . . . H716 H 0.959482 0.331165 -0.513656 0.237 Uiso 1 1 calc R . . . . C715 C 0.9487(4) 0.2607(5) -0.5280(3) 0.141(5) Uani 1 1 d G . . . . H715 H 0.951242 0.250074 -0.499700 0.169 Uiso 1 1 calc R . . . . N657 N 0.5182(4) 0.0603(5) -0.6530(3) 0.119(3) Uani 1 1 d . . . . . H657 H 0.517871 0.062225 -0.625249 0.142 Uiso 1 1 calc R . . . . C531 C 0.3894(5) 0.1834(5) -0.3347(4) 0.117(4) Uani 1 1 d . . . . . H53A H 0.420389 0.201179 -0.326557 0.141 Uiso 1 1 calc R . . . . H53B H 0.372392 0.175162 -0.308630 0.141 Uiso 1 1 calc R . . . . O329 O 0.6919(4) 0.9029(4) 0.0553(4) 0.163(4) Uani 1 1 d . . . . . C586 C 0.6415(5) 0.0593(6) -0.2869(5) 0.135(5) Uani 1 1 d . . . . . H586 H 0.674008 0.051006 -0.298727 0.162 Uiso 1 1 calc R . . . . O187 O 0.4391(5) 0.4130(5) 0.0149(6) 0.192(4) Uani 1 1 d . . . . . O526 O 0.4218(6) -0.0792(3) -0.3227(4) 0.211(6) Uani 1 1 d . . . . . C204 C 0.4856(4) 0.5494(4) -0.0862(5) 0.111(4) Uani 1 1 d . U . . . H20B H 0.499847 0.517868 -0.084030 0.133 Uiso 1 1 calc R . . . . H20C H 0.453482 0.546290 -0.102580 0.133 Uiso 1 1 calc R . . . . O202 O 0.5229(5) 0.5339(4) -0.1678(3) 0.159(4) Uani 1 1 d . . . . . N590 N 0.6048(5) 0.1328(5) -0.2552(4) 0.144(5) Uani 1 1 d . . . . . H590 H 0.593729 0.116743 -0.233929 0.172 Uiso 1 1 calc R . . . . C336 C 0.5916(5) 0.7502(6) -0.0654(6) 0.144(5) Uani 1 1 d D . . . . N774 N 0.9811(5) 0.2279(6) -0.9046(6) 0.152(4) Uani 1 1 d . . . . . H774 H 0.972926 0.252652 -0.919269 0.182 Uiso 1 1 calc R . . . . N763 N 0.8226(5) 0.2801(4) -0.7642(6) 0.131(3) Uani 1 1 d . . . . . H763 H 0.833901 0.309195 -0.762348 0.157 Uiso 1 1 calc R . . . . O30 O -0.0732(3) 0.5984(4) 0.1827(5) 0.153(3) Uani 1 1 d . . . . . C583 C 0.6707(7) 0.0318(8) -0.2102(7) 0.150(7) Uani 1 1 d . . . . . C659 C 0.4896(6) -0.0220(7) -0.6441(6) 0.138(5) Uani 1 1 d . . . . . N769 N 0.9136(5) 0.2584(4) -0.8165(3) 0.117(3) Uani 1 1 d . . . . . H769 H 0.914971 0.241640 -0.793419 0.140 Uiso 1 1 calc R . . . . C728 C 0.9102(5) 0.1898(5) -0.7113(8) 0.132(5) Uani 1 1 d . . . . . N31 N -0.0931(4) 0.6477(5) 0.1291(4) 0.136(4) Uani 1 1 d D . . . . H31 H -0.090596 0.652397 0.101863 0.163 Uiso 1 1 calc R . . . . O726 O 1.0032(5) 0.3815(3) -0.6539(5) 0.199(5) Uani 1 1 d . . . . . C628 C 0.6174(6) -0.0143(6) -0.6122(9) 0.153(6) Uani 1 1 d . . . . . O366 O 0.5486(5) 1.0182(5) 0.0266(5) 0.193(4) Uani 1 1 d . . . . . N467 N 0.1676(8) 0.4375(6) -0.4305(5) 0.185(5) Uani 1 1 d D . . . . H467 H 0.171646 0.413602 -0.447726 0.222 Uiso 1 1 calc R . . . . O589 O 0.6635(4) 0.1366(4) -0.3074(4) 0.162(3) Uani 1 1 d . . . . . O208 O 0.2944(5) 0.4466(4) -0.3816(4) 0.176(4) Uani 1 1 d . . . . . H208 H 0.317191 0.433293 -0.393919 0.264 Uiso 1 1 calc R . . . . C614 C 0.6786(5) 0.1474(7) -0.6123(4) 0.125(5) Uani 1 1 d . . . . . C588 C 0.6365(7) 0.1151(5) -0.2799(5) 0.132(5) Uani 1 1 d . . . . . N783 N 1.1253(5) 0.2071(5) -0.8256(8) 0.176(6) Uani 1 1 d . . . . . H783 H 1.100698 0.226646 -0.826875 0.211 Uiso 1 1 calc R . . . . N413 N 0.1857(4) 0.1414(5) -0.4898(6) 0.141(4) Uani 1 1 d . . . . . H413 H 0.185314 0.167898 -0.503569 0.169 Uiso 1 1 calc R . . . . O439 O 0.0330(3) 0.1335(5) -0.6159(4) 0.160(4) Uani 1 1 d . . . . . O370 O 0.7112(5) 1.0165(5) 0.1089(3) 0.196(5) Uani 1 1 d . . . . . H370 H 0.705033 0.998634 0.128923 0.294 Uiso 1 1 calc R . . . . O96 O -0.0151(5) 0.6006(4) 0.2951(4) 0.157(3) Uani 1 1 d . . . . . C576 C 0.6096(7) 0.0709(6) -0.1451(4) 0.117(4) Uani 1 1 d . . . . . C69 C -0.0570(5) 0.5216(6) 0.2795(5) 0.142(5) Uani 1 1 d . . . . . H69 H -0.067364 0.494253 0.296771 0.171 Uiso 1 1 calc R . . . . N14 N -0.0340(5) 0.6186(6) -0.0030(5) 0.156(4) Uani 1 1 d . . . . . H14 H -0.034987 0.633726 0.021314 0.188 Uiso 1 1 calc R . . . . O92 O 0.0190(6) 0.7185(6) 0.3295(6) 0.226(5) Uiso 1 1 d . . . . . C623 C 0.6585(3) 0.0634(5) -0.7037(2) 0.141(5) Uani 1 1 d . . . . . C618 C 0.6706(3) 0.1057(4) -0.6807(4) 0.125(4) Uani 1 1 d G . . . . C619 C 0.6670(3) 0.1073(4) -0.6361(4) 0.123(4) Uani 1 1 d G . . . . N620 N 0.6514(3) 0.0667(5) -0.6144(2) 0.117(3) Uani 1 1 d G . . . . C621 C 0.6393(3) 0.0245(4) -0.6374(4) 0.144(5) Uani 1 1 d G . . . . C622 C 0.6429(3) 0.0229(4) -0.6821(4) 0.136(5) Uani 1 1 d G . . . . H622 H 0.634813 -0.005361 -0.697448 0.163 Uiso 1 1 calc R . . . . O327 O 0.7862(5) 0.8228(5) 0.2233(5) 0.217(6) Uani 1 1 d . . . . . O412 O 0.1802(3) 0.0623(5) -0.4994(4) 0.151(3) Uani 1 1 d . . . . . N661 N 0.4689(7) -0.0631(5) -0.6614(5) 0.172(5) Uani 1 1 d . U . . . H661 H 0.469173 -0.067842 -0.688941 0.206 Uiso 1 1 calc R . . . . O552 O 0.2511(4) -0.0359(5) -0.6155(4) 0.196(5) Uani 1 1 d . . . . . N378 N 0.7818(5) 1.0301(4) 0.0314(5) 0.139(4) Uani 1 1 d . . . . . H378 H 0.764972 1.023342 0.053681 0.166 Uiso 1 1 calc R . . . . N578 N 0.6178(5) 0.0273(6) -0.1555(3) 0.139(4) Uani 1 1 d . . . . . H578 H 0.593355 0.006947 -0.152236 0.166 Uiso 1 1 calc R . . . . O625 O 0.7175(6) 0.0651(5) -0.7698(4) 0.202(3) Uani 1 1 d . . . . . C720 C 0.9277(5) 0.2240(5) -0.6747(8) 0.135(5) Uani 1 1 d . . . . . C574 C 0.5622(9) 0.0849(6) -0.1316(5) 0.153(5) Uani 1 1 d D . . . . H574 H 0.557158 0.118068 -0.140335 0.183 Uiso 1 1 calc R . . . . O656 O 0.5328(3) 0.1015(3) -0.7142(3) 0.135(3) Uani 1 1 d . . . . . N485 N 0.3806(5) 0.4608(5) -0.4457(4) 0.150(4) Uani 1 1 d . . . . . H485 H 0.354039 0.462461 -0.430757 0.180 Uiso 1 1 calc R . . . . C528 C 0.4165(5) 0.0996(5) -0.3404(6) 0.118(4) Uani 1 1 d . . . . . O88 O 0.1437(6) 0.6766(6) 0.2478(5) 0.199(5) Uani 1 1 d . . . . . C211 C 0.4677(4) 0.6877(5) 0.0074(6) 0.111(4) Uani 1 1 d . . . . . C500 C 0.5562(6) 0.2076(5) -0.3629(5) 0.150(5) Uani 1 1 d . . . . . H50C H 0.578426 0.226068 -0.342850 0.180 Uiso 1 1 calc R . . . . H50D H 0.576379 0.196601 -0.386345 0.180 Uiso 1 1 calc R . . . . N103 N 0.2729(4) 0.5551(4) 0.0661(4) 0.144(3) Uani 1 1 d . U . . . H103 H 0.277215 0.568348 0.041564 0.173 Uiso 1 1 calc R . . . . O372 O 0.6733(4) 1.0796(5) 0.0125(4) 0.192(5) Uani 1 1 d . . . . . C571 C 0.5116(5) 0.0568(5) -0.1909(6) 0.111(4) Uani 1 1 d . . . . . C790 C 0.9955(5) 0.0927(6) -0.7736(6) 0.161(6) Uani 1 1 d . . . . . H79A H 0.976306 0.063203 -0.769788 0.193 Uiso 1 1 calc R . . . . H79B H 0.973414 0.114612 -0.788924 0.193 Uiso 1 1 calc R . . . . C319 C 0.7177(3) 0.7448(3) 0.1033(5) 0.122(4) Uani 1 1 d . . . . . N320 N 0.7098(3) 0.7784(6) 0.0712(3) 0.159(5) Uani 1 1 d G . . . . C321 C 0.7069(3) 0.8267(5) 0.0823(4) 0.149(5) Uani 1 1 d DG . . . . C322 C 0.7119(4) 0.8413(3) 0.1254(4) 0.154(5) Uani 1 1 d G . . B -1 H322 H 0.709966 0.873618 0.132809 0.185 Uiso 1 1 calc R . . B -1 C323 C 0.7199(3) 0.8078(5) 0.1575(3) 0.119(4) Uani 1 1 d G . . . . C318 C 0.7228(4) 0.7595(4) 0.1464(5) 0.145(5) Uani 1 1 d G . . . . N203 N 0.5190(5) 0.5802(4) -0.1083(5) 0.148(4) Uani 1 1 d . U . . . H203 H 0.526239 0.608227 -0.097635 0.178 Uiso 1 1 calc R . . . . O577 O 0.6461(4) 0.1044(4) -0.1543(3) 0.150(3) Uani 1 1 d . . . . . O226 O 0.4269(6) 0.8778(3) -0.2121(4) 0.213(6) Uani 1 1 d . . . . . C231 C 0.4062(5) 0.6201(7) -0.1889(5) 0.149(6) Uani 1 1 d . . . . . H23A H 0.434317 0.604773 -0.202111 0.179 Uiso 1 1 calc R . . A . H23B H 0.382960 0.629724 -0.212055 0.179 Uiso 1 1 calc R . . A . C662 C 0.4467(6) -0.0988(5) -0.6353(4) 0.133(4) Uani 1 1 d . U . . . H662 H 0.425674 -0.082340 -0.614763 0.160 Uiso 1 1 calc R . . . . C136 C 0.0941(4) 0.5766(3) 0.0651(5) 0.178(10) Uani 1 1 d . . . . . C135 C 0.0773(4) 0.5624(5) 0.1050(5) 0.195(11) Uani 1 1 d G . . . . H135 H 0.059280 0.583439 0.121705 0.234 Uiso 1 1 calc R . . . . C134 C 0.0874(4) 0.5168(6) 0.1199(4) 0.163(6) Uani 1 1 d G . . . . H134 H 0.076225 0.507347 0.146554 0.196 Uiso 1 1 calc R . . . . C133 C 0.1144(5) 0.4854(4) 0.0949(5) 0.144(5) Uani 1 1 d G . . . . H133 H 0.121156 0.454933 0.104878 0.172 Uiso 1 1 calc R . . . . C132 C 0.1311(4) 0.4996(5) 0.0551(5) 0.166(7) Uani 1 1 d G . . . . N137 N 0.1210(4) 0.5452(6) 0.0402(3) 0.171(6) Uani 1 1 d G . . . . C606 C 0.6829(5) 0.1171(8) -0.4132(6) 0.141(4) Uani 1 1 d . . . . . H606 H 0.683194 0.102678 -0.386307 0.169 Uiso 1 1 calc R . . . . N385 N 0.8737(5) 0.9876(6) 0.0376(4) 0.149(4) Uani 1 1 d . . . . . H385 H 0.848561 0.972777 0.048553 0.179 Uiso 1 1 calc R . . . . O270 O 0.5538(8) 0.8195(4) -0.2981(4) 0.204(6) Uani 1 1 d . . . . . H270 H 0.567529 0.795313 -0.306546 0.305 Uiso 1 1 calc R . . . . N788 N 1.0710(5) 0.1264(4) -0.8092(4) 0.147(4) Uani 1 1 d . . . . . H788 H 1.060915 0.146292 -0.828453 0.177 Uiso 1 1 calc R . . . . C655 C 0.5303(6) 0.0992(7) -0.6736(7) 0.143(5) Uani 1 1 d . . . . . N58 N -0.1749(4) 0.5395(5) 0.0616(6) 0.157(4) Uani 1 1 d . . . . . H58 H -0.178313 0.570048 0.063230 0.189 Uiso 1 1 calc R . . . . C775 C 0.9946(9) 0.1860(8) -0.9253(6) 0.180(8) Uani 1 1 d . . . . . H775 H 0.980055 0.157614 -0.911836 0.216 Uiso 1 1 calc R . . . . N140 N 0.0964(5) 0.6285(8) 0.0087(6) 0.182(7) Uani 1 1 d . . . . . H140 H 0.107133 0.603839 -0.004783 0.218 Uiso 1 1 calc R . . C . O725 O 0.9556(5) 0.3685(4) -0.7207(4) 0.183(4) Uani 1 1 d . . . . . N477 N 0.3339(7) 0.5522(5) -0.4282(6) 0.153(4) Uani 1 1 d D . . . . H477 H 0.317087 0.550347 -0.405055 0.183 Uiso 1 1 calc R . . . . O13 O -0.0298(4) 0.6380(5) -0.0733(6) 0.170(4) Uani 1 1 d . . . . . N440 N 0.0585(4) 0.1575(4) -0.5495(5) 0.133(3) Uani 1 1 d . . . . . H440 H 0.066627 0.182811 -0.534249 0.160 Uiso 1 1 calc R . . . . O102 O 0.2871(5) 0.4923(4) 0.1118(4) 0.192(5) Uani 1 1 d . U . . . C486 C 0.3889(7) 0.4191(7) -0.4620(6) 0.156(5) Uani 1 1 d . . . . . H486 H 0.425855 0.417405 -0.459869 0.187 Uiso 1 1 calc R . . . . N267 N 0.4300(10) 0.7561(4) -0.3014(4) 0.168(6) Uani 1 1 d . . . . . H267 H 0.434084 0.739670 -0.278354 0.201 Uiso 1 1 calc R . . . . O139 O 0.0652(4) 0.6528(5) 0.0732(4) 0.174(4) Uani 1 1 d . . . . . N367 N 0.6039(6) 1.0005(4) 0.0835(4) 0.149(4) Uani 1 1 d D . . . . H367 H 0.615078 0.981932 0.103425 0.179 Uiso 1 1 calc R . . . . O160 O 0.0817(5) 0.4590(5) -0.0601(5) 0.183(4) Uani 1 1 d . U . . . C568 C 0.4683(6) 0.0200(5) -0.2063(5) 0.148(6) Uani 1 1 d . . . . . H568 H 0.458198 0.000552 -0.181919 0.177 Uiso 1 1 calc R . . . . C608 C 0.6797(5) 0.1900(6) -0.4538(7) 0.146(5) Uani 1 1 d . . . . . H608 H 0.677258 0.223069 -0.455081 0.176 Uiso 1 1 calc R . . . . N490 N 0.3329(6) 0.4352(4) -0.5237(4) 0.144(4) Uani 1 1 d . . . . . H490 H 0.320579 0.457541 -0.508177 0.173 Uiso 1 1 calc R . . . . N110 N 0.2288(4) 0.6358(3) 0.0399(3) 0.141(3) Uani 1 1 d . U . . . C109 C 0.2196(4) 0.6815(4) 0.0248(3) 0.144(5) Uani 1 1 d G U . . . C108 C 0.2129(5) 0.7189(3) 0.0539(4) 0.193(7) Uani 1 1 d G U . . . H108 H 0.206764 0.749517 0.043812 0.231 Uiso 1 1 calc R . . . . C107 C 0.2153(5) 0.7107(4) 0.0981(4) 0.165(5) Uani 1 1 d G U . . . H107 H 0.210812 0.735751 0.117577 0.198 Uiso 1 1 calc R . . . . C106 C 0.2245(5) 0.6650(5) 0.1132(3) 0.179(6) Uani 1 1 d G U . . . H106 H 0.226099 0.659461 0.142738 0.214 Uiso 1 1 calc R . . . . C105 C 0.2312(4) 0.6275(3) 0.0840(4) 0.150(5) Uani 1 1 d G U . . . O556 O 0.2929(5) -0.0524(5) -0.4172(4) 0.180(4) Uani 1 1 d . . . . . N373 N 0.6761(6) 1.0001(7) 0.0203(4) 0.157(5) Uani 1 1 d . . . . . H373 H 0.662336 0.976080 0.032804 0.188 Uiso 1 1 calc R . . . . C315 C 0.7355(5) 0.6665(5) 0.1203(10) 0.175(9) Uani 1 1 d . . . . . H315 H 0.738239 0.634382 0.112569 0.210 Uiso 1 1 calc R . . . . C320 C 0.2483(9) 0.4229(6) -0.3923(6) 0.179(6) Uani 1 1 d . . . . . H32A H 0.236323 0.406438 -0.367257 0.215 Uiso 1 1 calc R . . . . H32B H 0.252846 0.399232 -0.415018 0.215 Uiso 1 1 calc R . . . . N573 N 0.5200(5) 0.0577(4) -0.1460(5) 0.131(3) Uani 1 1 d D . . . . H573 H 0.500654 0.042694 -0.128808 0.157 Uiso 1 1 calc R . . . . N330 N 0.6664(4) 0.8399(5) 0.0122(4) 0.133(4) Uani 1 1 d . . . . . H330 H 0.669555 0.809583 0.008124 0.159 Uiso 1 1 calc R . . . . C665 C 0.4881(6) -0.1223(7) -0.6095(7) 0.165(6) Uani 1 1 d . U . . . C42 C -0.1580(3) 0.6744(3) -0.0398(3) 0.1710(19) Uani 1 1 d . . . . . C43 C -0.1560(4) 0.7026(3) -0.0763(4) 0.1710(19) Uani 1 1 d G . . . . H43 H -0.154606 0.735773 -0.073365 0.205 Uiso 1 1 calc R . . . . C44 C -0.1561(4) 0.6812(3) -0.1172(3) 0.1710(19) Uani 1 1 d G . . . . H44 H -0.154752 0.700070 -0.141573 0.205 Uiso 1 1 calc R . . . . C45 C -0.1582(4) 0.6316(3) -0.1216(2) 0.1710(19) Uani 1 1 d G . . . . H45 H -0.158271 0.617259 -0.148899 0.205 Uiso 1 1 calc R . . . . C46 C -0.1602(2) 0.6033(3) -0.0851(2) 0.1710(19) Uani 1 1 d G . . . . C47 C -0.1601(2) 0.6247(3) -0.0442(2) 0.1710(19) Uani 1 1 d G . . . . N48 N -0.1622(3) 0.5965(3) -0.0077(2) 0.1710(19) Uani 1 1 d G . . . . C49 C -0.1643(4) 0.5469(3) -0.0121(3) 0.1710(19) Uani 1 1 d G . . . . C50 C -0.1644(4) 0.5255(3) -0.0530(3) 0.1710(19) Uani 1 1 d G . . . . H50 H -0.165772 0.492313 -0.055925 0.205 Uiso 1 1 calc R . . . . C51 C -0.1623(4) 0.5537(3) -0.0895(3) 0.1710(19) Uani 1 1 d G . . . . O313 O 0.6586(4) 0.5569(4) 0.1603(4) 0.171(4) Uani 1 1 d . . . . . C184 C 0.4214(7) 0.3778(7) -0.0555(7) 0.176(6) Uani 1 1 d D . . . . H184 H 0.458283 0.380685 -0.056727 0.212 Uiso 1 1 calc R . . . . C374 C 0.7111(7) 0.9890(6) -0.0131(5) 0.140(5) Uani 1 1 d . . . . . H374 H 0.718303 0.954879 -0.011228 0.168 Uiso 1 1 calc R . . . . O772 O 1.0481(5) 0.2911(3) -0.8165(4) 0.166(4) Uani 1 1 d . . . . . H772 H 1.059152 0.265283 -0.824108 0.249 Uiso 1 1 calc R . . . . C587 C 0.5954(6) 0.0402(5) -0.3159(4) 0.135(4) Uani 1 1 d . . . . . H58A H 0.599629 0.006862 -0.322568 0.203 Uiso 1 1 calc GR . . . . H58B H 0.593408 0.057868 -0.342182 0.203 Uiso 1 1 calc GR . . . . H58C H 0.564886 0.043965 -0.300692 0.203 Uiso 1 1 calc GR . . . . O171 O 0.2888(5) 0.3230(4) -0.0464(4) 0.154(3) Uani 1 1 d . . . . . C701 C 0.9956(6) 0.0356(5) -0.6771(5) 0.127(4) Uani 1 1 d . U . . . O554 O 0.3444(5) -0.0350(5) -0.6102(4) 0.181(4) Uani 1 1 d . . . . . C94 C 0.0074(6) 0.6951(5) 0.2215(5) 0.150(5) Uani 1 1 d . . . . . H94A H -0.010381 0.723483 0.212522 0.179 Uiso 1 1 calc R . . . . H94B H -0.017290 0.672782 0.232715 0.179 Uiso 1 1 calc R . . . . C401 C 0.2575(6) 0.2816(6) -0.6071(5) 0.126(4) Uani 1 1 d . . . . . O353 O 0.6237(6) 0.6066(6) 0.2165(6) 0.219(6) Uani 1 1 d . . . . . C580 C 0.6563(6) -0.0489(6) -0.1836(5) 0.157(5) Uiso 1 1 d . . . . . H58D H 0.653706 -0.066522 -0.157070 0.188 Uiso 1 1 calc R . . . . H58E H 0.625206 -0.054488 -0.200932 0.188 Uiso 1 1 calc R . . . . N794 N 1.0358(6) 0.0670(6) -0.8784(6) 0.188(5) Uiso 1 1 d . . . . . H794 H 1.054582 0.092369 -0.880268 0.225 Uiso 1 1 calc R . . D . C579 C 0.6631(7) 0.0087(6) -0.1720(5) 0.154(6) Uani 1 1 d . . . . . H579 H 0.691895 0.014712 -0.151354 0.185 Uiso 1 1 calc R . . . . C314 C 0.7252(4) 0.7006(6) 0.0872(6) 0.124(5) Uani 1 1 d . . . . . C591 C 0.5869(8) 0.1822(6) -0.2637(6) 0.170(6) Uani 1 1 d . . . . . H591 H 0.608529 0.197859 -0.284530 0.204 Uiso 1 1 calc R . . . . N188 N 0.3714(7) 0.3648(4) 0.0041(6) 0.158(5) Uani 1 1 d . . . . . H188 H 0.357160 0.340155 -0.008775 0.190 Uiso 1 1 calc R . . . . C104 C 0.2394(6) 0.5778(7) 0.1014(8) 0.213(9) Uani 1 1 d . U . . . H10A H 0.207563 0.560147 0.103392 0.256 Uiso 1 1 calc R . . . . H10B H 0.257011 0.579064 0.129532 0.256 Uiso 1 1 calc R . . . . C731 C 0.8663(6) 0.1079(5) -0.7211(4) 0.123(4) Uani 1 1 d . . . . . H73A H 0.847606 0.120745 -0.745785 0.148 Uiso 1 1 calc R . . . . H73B H 0.893101 0.088623 -0.731993 0.148 Uiso 1 1 calc R . . . . C194 C 0.3011(7) 0.4078(6) 0.0351(6) 0.178(7) Uani 1 1 d . . . . . H19A H 0.283581 0.414165 0.061361 0.213 Uiso 1 1 calc R . . . . H19B H 0.279812 0.386106 0.017070 0.213 Uiso 1 1 calc R . . . . C764 C 0.8215(5) 0.2551(7) -0.8037(6) 0.147(6) Uani 1 1 d D . . . . H764 H 0.822917 0.220618 -0.798591 0.176 Uiso 1 1 calc R . . . . C259 C 0.3217(8) 0.7527(10) -0.2177(9) 0.183(7) Uani 1 1 d . . . . . C271 C 0.5080(8) 0.7414(6) -0.3417(7) 0.153(6) Uani 1 1 d . . . . . N310 N 0.7154(4) 0.6925(4) -0.0447(6) 0.168(5) Uani 1 1 d . . . . . C309 C 0.7125(4) 0.6482(6) -0.0250(3) 0.128(4) Uani 1 1 d G . . . . C308 C 0.7061(4) 0.6067(4) -0.0502(6) 0.137(4) Uani 1 1 d G . . . . H308 H 0.704204 0.577014 -0.037094 0.165 Uiso 1 1 calc R . . . . C307 C 0.7026(4) 0.6094(5) -0.0951(6) 0.188(7) Uani 1 1 d G . . . . H307 H 0.698266 0.581645 -0.111904 0.226 Uiso 1 1 calc R . . . . C306 C 0.7054(5) 0.6538(8) -0.1147(3) 0.170(7) Uani 1 1 d G . . . . H306 H 0.703043 0.655611 -0.144676 0.204 Uiso 1 1 calc R . . . . C305 C 0.7118(5) 0.6953(5) -0.0895(6) 0.171(7) Uani 1 1 d DG . . . . O384 O 0.9088(6) 1.0576(4) 0.0164(4) 0.182(5) Uani 1 1 d . . . . . N62 N -0.1775(5) 0.5218(5) 0.1782(8) 0.158(4) Uani 1 1 d . . . . . H62 H -0.167711 0.492647 0.177999 0.189 Uiso 1 1 calc R . . . . O768 O 0.8657(5) 0.2988(7) -0.8625(6) 0.228(6) Uani 1 1 d . . . . . N89 N 0.0695(8) 0.6637(5) 0.2744(6) 0.190(6) Uani 1 1 d D . . . . H89 H 0.051755 0.646462 0.291124 0.228 Uiso 1 1 calc R . . . . C32 C -0.1173(7) 0.6812(5) 0.1552(5) 0.162(5) Uani 1 1 d D . . . . H32C H -0.094940 0.690986 0.179560 0.194 Uiso 1 1 calc R . . . . H32D H -0.147649 0.666601 0.166291 0.194 Uiso 1 1 calc R . . . . O724 O 0.9114(4) 0.3945(4) -0.6533(4) 0.187(4) Uani 1 1 d . . . . . C761 C 0.8061(4) 0.2583(8) -0.7297(6) 0.124(4) Uani 1 1 d . . . . . C789 C 1.0404(7) 0.0820(7) -0.8020(6) 0.175(7) Uani 1 1 d . . . . . H789 H 1.062390 0.060946 -0.785075 0.210 Uiso 1 1 calc R . . . . O429 O 0.1672(5) 0.3523(6) -0.4720(5) 0.200(5) Uani 1 1 d . . . . . O169 O 0.3186(7) 0.3481(6) -0.1411(5) 0.234(6) Uani 1 1 d . . . . . H169 H 0.318307 0.320768 -0.131761 0.351 Uiso 1 1 calc R . . . . C600 C 0.7278(4) -0.0549(5) -0.5444(3) 0.117(4) Uani 1 1 d D U . . . H60A H 0.712465 -0.086639 -0.548565 0.140 Uiso 1 1 calc R . . . . H60B H 0.720390 -0.036806 -0.570347 0.140 Uiso 1 1 calc R . . . . C631 C 0.5846(6) -0.0368(6) -0.5415(6) 0.146(5) Uani 1 1 d . . . . . H63A H 0.554315 -0.051275 -0.555539 0.175 Uiso 1 1 calc R . . . . H63B H 0.607263 -0.062154 -0.533233 0.175 Uiso 1 1 calc R . . . . C90 C 0.0448(9) 0.7084(6) 0.2560(7) 0.193(8) Uani 1 1 d . . . . . H90 H 0.070553 0.730467 0.245273 0.232 Uiso 1 1 calc R . . . . N779 N 1.0810(6) 0.2276(6) -0.9121(4) 0.152(4) Uani 1 1 d . . . . . H779 H 1.066868 0.254834 -0.909864 0.183 Uiso 1 1 calc R . . . . N84 N 0.1046(6) 0.5796(5) 0.3057(9) 0.171(5) Uani 1 1 d D . . . . H84 H 0.075672 0.565075 0.301885 0.205 Uiso 1 1 calc R . . . . O40 O -0.1795(4) 0.7674(5) -0.0107(4) 0.190(5) Uani 1 1 d . . . . . O489 O 0.4025(5) 0.3865(5) -0.5365(5) 0.181(4) Uani 1 1 d . . . . . C200 C 0.5785(5) 0.6022(5) -0.1612(5) 0.139(5) Uani 1 1 d . . . . . H20D H 0.602771 0.585945 -0.178430 0.167 Uiso 1 1 calc R . . . . H20E H 0.596700 0.615996 -0.135926 0.167 Uiso 1 1 calc R . . . . N286 N 0.6114(6) 0.6689(5) -0.2781(5) 0.168(5) Uani 1 1 d . . . . . H286 H 0.598117 0.684465 -0.299239 0.202 Uiso 1 1 calc R . . . . C455 C 0.0529(7) 0.2147(10) -0.3978(9) 0.160(6) Uani 1 1 d . . . . . N603 N 0.7084(5) 0.0159(5) -0.4851(4) 0.145(4) Uani 1 1 d . U . . . H603 H 0.726667 0.036482 -0.498232 0.173 Uiso 1 1 calc R . . . . C338 C 0.5850(4) 0.6975(6) -0.0533(7) 0.125(5) Uani 1 1 d D . . . . C444 C 0.0528(5) 0.0319(4) -0.4763(5) 0.221(10) Uani 1 1 d . . . . . H444 H 0.051441 0.004176 -0.460062 0.266 Uiso 1 1 calc R . . . . C443 C 0.0537(4) 0.0286(5) -0.5211(5) 0.195(9) Uani 1 1 d G . . . . H443 H 0.052915 -0.001321 -0.534860 0.233 Uiso 1 1 calc R . . . . C442 C 0.0557(4) 0.0699(6) -0.5454(4) 0.173(7) Uani 1 1 d G . . . . H442 H 0.056324 0.067721 -0.575373 0.208 Uiso 1 1 calc R . . . . C441 C 0.0569(4) 0.1146(5) -0.5248(4) 0.173(6) Uani 1 1 d G . . . . C446 C 0.0560(3) 0.1179(4) -0.4800(4) 0.174(6) Uani 1 1 d G . . . . C445 C 0.0540(3) 0.0765(4) -0.4558(4) 0.184(7) Uani 1 1 d DG . . . . C450 C 0.0531(5) 0.0798(5) -0.4109(4) 0.222(10) Uani 1 1 d G . . . . C449 C 0.0542(5) 0.1245(6) -0.3904(4) 0.214(9) Uani 1 1 d DG . . . . H449 H 0.053653 0.126667 -0.360423 0.257 Uiso 1 1 calc R . . . . C448 C 0.0563(4) 0.1658(5) -0.4147(5) 0.211(9) Uani 1 1 d G . . . . N447 N 0.0572(4) 0.1625(4) -0.4595(5) 0.168(5) Uani 1 1 d G . . . . O3 O 0.0195(4) 0.7878(5) 0.1555(5) 0.181(4) Uani 1 1 d . . . . . C331 C 0.6398(6) 0.8659(5) -0.0187(7) 0.158(6) Uani 1 1 d . . . . . H33A H 0.662414 0.888628 -0.031950 0.189 Uiso 1 1 calc R . . . . H33B H 0.613289 0.883439 -0.005383 0.189 Uiso 1 1 calc R . . . . C386 C 0.9224(6) 0.9630(7) 0.0277(6) 0.154(5) Uani 1 1 d D . . . . H386 H 0.951425 0.985171 0.033001 0.184 Uiso 1 1 calc R . . . . C770 C 0.9612(8) 0.2658(7) -0.8349(7) 0.164(6) Uani 1 1 d . . . . . H770 H 0.956936 0.293495 -0.853623 0.197 Uiso 1 1 calc R . . . . O285 O 0.6837(7) 0.6649(7) -0.2308(6) 0.215(6) Uani 1 1 d . . . . . C658 C 0.5056(7) 0.0154(8) -0.6728(6) 0.174(6) Uani 1 1 d . . . . . H65A H 0.534816 0.004443 -0.687659 0.209 Uiso 1 1 calc R . . . . H65B H 0.478646 0.019819 -0.694562 0.209 Uiso 1 1 calc R . . . . N430 N 0.1445(5) 0.2926(5) -0.5172(7) 0.172(5) Uani 1 1 d . . . . . H430 H 0.143563 0.261881 -0.520161 0.207 Uiso 1 1 calc R . . . . C786 C 1.1196(5) 0.1369(9) -0.7829(5) 0.142(5) Uani 1 1 d . . . . . C56 C -0.1654(6) 0.5210(8) 0.0231(7) 0.155(5) Uani 1 1 d . . . . . C616 C 0.6913(6) 0.1904(6) -0.6775(6) 0.147(5) Uani 1 1 d . . . . . H616 H 0.698735 0.219185 -0.690880 0.177 Uiso 1 1 calc R . . . . C376 C 0.7591(12) 1.0155(7) -0.0057(5) 0.179(9) Uani 1 1 d . . . . . C596 C 0.5341(6) 0.1793(5) -0.2812(6) 0.163(6) Uani 1 1 d . . . . . H59A H 0.519456 0.210798 -0.280248 0.196 Uiso 1 1 calc R . . . . H59B H 0.514239 0.158089 -0.263712 0.196 Uiso 1 1 calc R . . . . C607 C 0.6817(4) 0.1641(9) -0.4145(5) 0.145(6) Uani 1 1 d . . . . . H607 H 0.682180 0.181257 -0.388487 0.174 Uiso 1 1 calc R . . . . N41 N -0.1569(4) 0.6934(7) 0.0012(4) 0.164(5) Uani 1 1 d . . . . . H41 H -0.151525 0.673315 0.021542 0.197 Uiso 1 1 calc R . . . . N166 N 0.1888(8) 0.3519(5) -0.0998(5) 0.181(5) Uani 1 1 d . . . . . H166 H 0.191926 0.374001 -0.080152 0.217 Uiso 1 1 calc R . . . . N73 N -0.0556(6) 0.5597(5) 0.3482(7) 0.162(5) Uani 1 1 d . . . . . H73 H -0.073630 0.535235 0.355295 0.195 Uiso 1 1 calc R . . . . C581 C 0.7010(6) -0.0675(6) -0.2085(5) 0.156(5) Uiso 1 1 d . . . . . C35 C -0.1579(4) 0.8041(3) 0.1198(4) 0.160(3) Uani 1 1 d . . . . . H35 H -0.163579 0.834441 0.131203 0.192 Uiso 1 1 calc R . . . . C34 C -0.1393(4) 0.7685(4) 0.1466(3) 0.160(3) Uani 1 1 d G . . . . H34 H -0.132689 0.774987 0.175884 0.192 Uiso 1 1 calc R . . . . C33 C -0.1308(4) 0.7232(4) 0.1296(4) 0.182(7) Uani 1 1 d G . . . . N38 N -0.1407(3) 0.7136(3) 0.0858(4) 0.160(3) Uani 1 1 d G U . . . C37 C -0.1592(4) 0.7492(4) 0.0590(3) 0.156(6) Uani 1 1 d G U . . . C36 C -0.1678(4) 0.7945(3) 0.0760(3) 0.160(3) Uani 1 1 d G . . . . H36 H -0.180186 0.818316 0.058114 0.192 Uiso 1 1 calc R . . . . O626 O 0.6300(6) 0.0836(6) -0.7767(4) 0.202(3) Uani 1 1 d . . . . . O254 O 0.3942(5) 0.8451(5) 0.0777(6) 0.234(6) Uani 1 1 d . . . . . C704 C 0.9283(6) 0.0231(5) -0.6222(6) 0.147(5) Uani 1 1 d . . . . . H70A H 0.896800 0.030518 -0.637545 0.176 Uiso 1 1 calc R . . . . H70B H 0.933015 -0.011135 -0.624905 0.176 Uiso 1 1 calc R . . . . C760 C 0.8021(5) 0.2909(6) -0.6896(6) 0.142(5) Uani 1 1 d . . . . . H76A H 0.828757 0.315378 -0.689421 0.171 Uiso 1 1 calc R . . . . H76B H 0.769886 0.306701 -0.691209 0.171 Uiso 1 1 calc R . . . . C488 C 0.3764(8) 0.4142(7) -0.5113(6) 0.155(6) Uani 1 1 d . . . . . C475 C 0.3103(9) 0.5602(6) -0.4636(9) 0.146(6) Uani 1 1 d . . . . . O377 O 0.7882(6) 1.0193(6) -0.0327(6) 0.210(5) Uani 1 1 d . . . . . C15 C -0.0347(3) 0.5729(4) 0.0016(3) 0.145(6) Uani 1 1 d . . . . . C16 C -0.0266(3) 0.5410(5) -0.0322(3) 0.169(6) Uani 1 1 d G . . . . H16 H -0.023319 0.552130 -0.060049 0.203 Uiso 1 1 calc R . . . . C17 C -0.0235(3) 0.4923(5) -0.0242(4) 0.157(6) Uani 1 1 d G . . . . H17 H -0.018059 0.470884 -0.046739 0.189 Uiso 1 1 calc R . . . . C18 C -0.0284(3) 0.4756(3) 0.0175(4) 0.208(10) Uani 1 1 d G . . . . H18 H -0.026312 0.443014 0.022848 0.250 Uiso 1 1 calc R . . . . C19 C -0.03652(17) 0.5076(2) 0.0512(3) 0.159(5) Uani 1 1 d G . . . . C20 C -0.03967(17) 0.5562(3) 0.0433(3) 0.160(7) Uani 1 1 d G . . . . N21 N -0.0478(3) 0.5882(3) 0.0770(4) 0.142(4) Uani 1 1 d G . . . . C22 C -0.0527(3) 0.5715(4) 0.1187(3) 0.161(6) Uani 1 1 d G . . . . C23 C -0.0496(3) 0.5228(4) 0.1266(3) 0.150(5) Uani 1 1 d G . . . . H23 H -0.052867 0.511671 0.154536 0.180 Uiso 1 1 calc R . . . . C24 C -0.0415(3) 0.4909(3) 0.0929(4) 0.159(5) Uani 1 1 d G . . . . C414 C 0.1867(4) 0.1478(4) -0.4430(5) 0.161(6) Uani 1 1 d . . . . . C415 C 0.1922(4) 0.1127(4) -0.4119(6) 0.166(6) Uani 1 1 d G . . . . H415 H 0.194713 0.080770 -0.420387 0.200 Uiso 1 1 calc R . . . . C416 C 0.1940(5) 0.1253(5) -0.3683(6) 0.215(10) Uani 1 1 d G . . . . H416 H 0.197717 0.101854 -0.347494 0.257 Uiso 1 1 calc R . . . . C417 C 0.1903(5) 0.1730(6) -0.3557(4) 0.258(14) Uani 1 1 d G . . . . H417 H 0.191508 0.181498 -0.326440 0.309 Uiso 1 1 calc R . . . . C418 C 0.1848(3) 0.2081(5) -0.3867(3) 0.195(9) Uani 1 1 d G . . . . C419 C 0.1830(2) 0.1955(4) -0.4304(3) 0.149(5) Uani 1 1 d G . . . . N420 N 0.1775(4) 0.2306(5) -0.4615(3) 0.167(4) Uani 1 1 d G . . . . C421 C 0.1737(4) 0.2783(4) -0.4488(5) 0.157(5) Uani 1 1 d G . . . . C422 C 0.1755(4) 0.2909(4) -0.4052(6) 0.166(6) Uani 1 1 d G . . . . H422 H 0.173057 0.322861 -0.396728 0.199 Uiso 1 1 calc R . . . . C423 C 0.1811(4) 0.2559(5) -0.3741(4) 0.200(8) Uani 1 1 d G . . . . C692 C 0.8338(12) -0.1419(9) -0.5048(10) 0.240(10) Uani 1 1 d . U . E 1 C469 C 0.2076(8) 0.4606(7) -0.4084(7) 0.166(6) Uani 1 1 d D . . . . H469 H 0.197401 0.482639 -0.385642 0.200 Uiso 1 1 calc R . . . . C1 C 0.0679(5) 0.7208(5) 0.1559(5) 0.143(5) Uani 1 1 d . . . . . H1A H 0.084741 0.738271 0.179998 0.172 Uiso 1 1 calc R . . . . H1B H 0.093740 0.710129 0.136897 0.172 Uiso 1 1 calc R . . . . C189 C 0.3522(7) 0.3825(6) 0.0473(7) 0.173(7) Uani 1 1 d . . . . . H189 H 0.376740 0.403337 0.063716 0.208 Uiso 1 1 calc R . . . . C379 C 0.8276(6) 1.0544(5) 0.0413(5) 0.136(5) Uani 1 1 d D . . . . H379 H 0.825056 1.085135 0.026656 0.163 Uiso 1 1 calc R . . . . O252 O 0.3455(6) 0.8934(5) 0.0368(5) 0.219(6) Uani 1 1 d . . . . . C492 C 0.2670(10) 0.3963(7) -0.5632(7) 0.200(9) Uani 1 1 d . . . . . H49A H 0.254618 0.389247 -0.592626 0.240 Uiso 1 1 calc R . . . . H49B H 0.242546 0.416341 -0.549741 0.240 Uiso 1 1 calc R . . . . O484 O 0.4484(7) 0.5025(5) -0.4660(5) 0.198(5) Uani 1 1 d . . . . . C671 C 0.6191(12) -0.1523(7) -0.6403(7) 0.204(11) Uani 1 1 d D . . . . N113 N 0.2168(6) 0.6487(7) -0.0436(6) 0.194(6) Uani 1 1 d . . . . . H113 H 0.219570 0.623237 -0.028540 0.233 Uiso 1 1 calc R . . . . C269 C 0.5078(10) 0.8078(7) -0.2844(7) 0.190(7) Uani 1 1 d . . . . . H26A H 0.491305 0.836875 -0.275797 0.228 Uiso 1 1 calc R . . . . H26B H 0.511681 0.788069 -0.259087 0.228 Uiso 1 1 calc R . . . . C470 C 0.2369(8) 0.4866(9) -0.4467(7) 0.164(6) Uani 1 1 d . . . . . C668 C 0.5733(8) -0.1547(8) -0.6100(6) 0.171(6) Uani 1 1 d D . . . . H668 H 0.580726 -0.135848 -0.583412 0.205 Uiso 1 1 calc R . . . . C380 C 0.8341(7) 1.0674(6) 0.0908(6) 0.183(6) Uiso 1 1 d D . . . . H38A H 0.844096 1.038565 0.105585 0.219 Uiso 1 1 calc R . . . . H38B H 0.800826 1.075136 0.100574 0.219 Uiso 1 1 calc R . . . . O57 O -0.1638(5) 0.4757(6) 0.0234(4) 0.188(4) Uani 1 1 d . . . . . C773 C 0.9809(6) 0.2289(6) -0.8620(8) 0.139(5) Uani 1 1 d . . . . . O389 O 0.9578(7) 0.9152(6) -0.0296(5) 0.225(6) Uani 1 1 d . . . . . C29 C -0.0750(5) 0.6104(8) 0.1463(5) 0.134(6) Uani 1 1 d D . . . . C501 C 0.5140(6) 0.2421(5) -0.3824(7) 0.135(4) Uani 1 1 d . . . . . C138 C 0.0850(8) 0.6253(7) 0.0457(10) 0.158(7) Uani 1 1 d . . . . . O553 O 0.3037(6) -0.0933(6) -0.5674(6) 0.240(7) Uani 1 1 d . . . . . C91 C 0.0186(7) 0.7312(7) 0.2946(7) 0.164(5) Uiso 1 1 d . . . . . C473 C 0.2546(8) 0.5675(6) -0.4715(6) 0.147(5) Uani 1 1 d D . . . . H473 H 0.243574 0.556130 -0.500576 0.177 Uiso 1 1 calc R . . . . N667 N 0.5275(7) -0.1393(4) -0.6317(4) 0.160(4) Uani 1 1 d . U . . . H667 H 0.524786 -0.140771 -0.659497 0.192 Uiso 1 1 calc R . . . . N272 N 0.5106(7) 0.7414(5) -0.3829(6) 0.184(6) Uani 1 1 d . . . . . H272 H 0.491281 0.759832 -0.397825 0.221 Uiso 1 1 calc R . . . . C784 C 1.1359(7) 0.1879(9) -0.7855(7) 0.155(6) Uani 1 1 d . . . . . H784 H 1.172835 0.188864 -0.781100 0.186 Uiso 1 1 calc R . . . . O326 O 0.7222(5) 0.8821(6) 0.2109(4) 0.202(5) Uani 1 1 d . . . . . O27 O -0.0810(5) 0.4052(4) 0.0853(6) 0.216(6) Uani 1 1 d . . . . . C70 C -0.0124(7) 0.5077(6) 0.2540(7) 0.179(7) Uani 1 1 d . . . . . H70E H -0.019519 0.477659 0.238518 0.214 Uiso 1 1 calc R . . . . H70F H -0.004783 0.532162 0.233206 0.214 Uiso 1 1 calc R . . . . C478 C 0.3850(8) 0.5462(6) -0.4252(5) 0.158(5) Uani 1 1 d D . . . . H478 H 0.399162 0.573836 -0.439984 0.190 Uiso 1 1 calc R . . . . O778 O 1.0770(5) 0.1476(5) -0.9220(4) 0.180(4) Uani 1 1 d . . . . . C538 C 0.3021(6) 0.2016(7) -0.4789(5) 0.147(5) Uani 1 1 d D . . . . C317 C 0.7369(4) 0.7259(6) 0.1793(5) 0.121(4) Uani 1 1 d . . . . . H317 H 0.742420 0.734406 0.208369 0.146 Uiso 1 1 calc R . . . . C617 C 0.6824(5) 0.1496(7) -0.7014(5) 0.137(4) Uani 1 1 d . . . . . H617 H 0.683994 0.150280 -0.731294 0.164 Uiso 1 1 calc R . . . . C369 C 0.6763(7) 1.0544(6) 0.1080(7) 0.175(6) Uani 1 1 d . . . . . H36A H 0.694031 1.084465 0.102957 0.210 Uiso 1 1 calc R . . . . H36B H 0.660610 1.056947 0.135659 0.210 Uiso 1 1 calc R . . . . C2 C 0.0330(7) 0.7543(6) 0.1313(8) 0.159(6) Uani 1 1 d . . . . . C5 C -0.0239(6) 0.7749(5) 0.0746(6) 0.171(7) Uani 1 1 d D . . . . H5A H -0.011801 0.807741 0.079014 0.205 Uiso 1 1 calc R . . . . H5B H -0.056913 0.771930 0.086842 0.205 Uiso 1 1 calc R . . . . C328 C 0.6860(6) 0.8592(6) 0.0461(7) 0.147(6) Uani 1 1 d D . . . . C268 C 0.4715(8) 0.7793(6) -0.3204(6) 0.158(6) Uani 1 1 d . . . . . H268 H 0.459161 0.801606 -0.342401 0.190 Uiso 1 1 calc R . . . . O654 O 0.6164(7) 0.2966(6) -0.6640(6) 0.275(5) Uani 1 1 d D . . . . O192 O 0.3144(7) 0.3417(6) 0.1066(7) 0.258(7) Uiso 1 1 d . . . . . C438 C 0.0497(6) 0.1660(7) -0.5924(7) 0.138(5) Uani 1 1 d . . . . . O28 O 0.0137(5) 0.4109(6) 0.0938(6) 0.251(7) Uani 1 1 d . . . . . C288 C 0.5429(7) 0.6204(6) -0.2431(5) 0.161(5) Uani 1 1 d . . . . . H28A H 0.531833 0.587552 -0.238716 0.193 Uiso 1 1 calc R . . . . H28B H 0.516693 0.635908 -0.260271 0.193 Uiso 1 1 calc R . . . . C771 C 1.0032(6) 0.2836(6) -0.7964(6) 0.161(6) Uani 1 1 d . . . . . H77A H 0.992765 0.312899 -0.782552 0.193 Uiso 1 1 calc R . . . . H77B H 1.006962 0.259197 -0.774577 0.193 Uiso 1 1 calc R . . . . C186 C 0.4072(11) 0.3858(8) -0.0125(7) 0.166(7) Uani 1 1 d D . . . . C287 C 0.5934(6) 0.6207(6) -0.2685(5) 0.142(4) Uani 1 1 d . . . . . H287 H 0.619383 0.606474 -0.249550 0.171 Uiso 1 1 calc R . . . . C316 C 0.7415(5) 0.6802(8) 0.1636(5) 0.143(6) Uani 1 1 d . . . . . H316 H 0.749245 0.656479 0.183412 0.172 Uiso 1 1 calc R . . . . C675 C 0.7166(7) -0.1066(7) -0.6620(6) 0.182(6) Uani 1 1 d . . . . . H67A H 0.689155 -0.084820 -0.661586 0.274 Uiso 1 1 calc GR . . . . H67B H 0.731976 -0.105234 -0.689489 0.274 Uiso 1 1 calc GR . . . . H67C H 0.741325 -0.097886 -0.639427 0.274 Uiso 1 1 calc GR . . . . O584 O 0.7104(7) 0.0492(5) -0.2224(3) 0.184(5) Uani 1 1 d . . . . . C733 C 0.8159(4) 0.0356(4) -0.7156(3) 0.157(6) Uani 1 1 d . . . . . H733 H 0.822469 0.026659 -0.743815 0.189 Uiso 1 1 calc R . . . . C732 C 0.8345(3) 0.0793(4) -0.6986(4) 0.124(5) Uani 1 1 d G . . . . N737 N 0.8247(3) 0.0927(3) -0.6564(4) 0.116(3) Uani 1 1 d G . . . . C736 C 0.7963(3) 0.0624(4) -0.6312(3) 0.116(4) Uani 1 1 d G . . . . C735 C 0.7777(3) 0.0187(4) -0.6482(4) 0.141(5) Uani 1 1 d G . . . . H735 H 0.758733 -0.001518 -0.631264 0.170 Uiso 1 1 calc R . . . . C734 C 0.7875(4) 0.0053(3) -0.6903(4) 0.168(6) Uani 1 1 d G . . . . H734 H 0.775110 -0.023891 -0.701682 0.202 Uiso 1 1 calc R . . . . C479 C 0.4070(8) 0.5517(7) -0.3775(7) 0.195(7) Uiso 1 1 d . . . . . H47A H 0.386709 0.530409 -0.360430 0.234 Uiso 1 1 calc R . . . . H47B H 0.440605 0.538667 -0.377295 0.234 Uiso 1 1 calc R . . . . C362 C 0.5282(7) 0.9594(9) 0.0793(7) 0.183(7) Uani 1 1 d D . . . . H362 H 0.514057 0.941799 0.053722 0.220 Uiso 1 1 calc R . . . . O652 O 0.5167(7) 0.3090(6) -0.6551(6) 0.275(5) Uani 1 1 d D . . . . C700 C 1.0386(7) 0.0656(5) -0.6949(6) 0.177(6) Uani 1 1 d . U . . . H70C H 1.056836 0.046532 -0.715229 0.212 Uiso 1 1 calc R . . . . H70D H 1.062168 0.075917 -0.671446 0.212 Uiso 1 1 calc R . . . . N191 N 0.3503(8) 0.2922(7) 0.0559(6) 0.229(7) Uiso 1 1 d D . . . . C100 C 0.3345(8) 0.4965(6) 0.0500(6) 0.192(8) Uani 1 1 d . U . . . H10C H 0.358022 0.478060 0.067503 0.230 Uiso 1 1 calc R . . . . H10D H 0.353102 0.523495 0.038520 0.230 Uiso 1 1 calc R . . . . C170 C 0.2618(8) 0.3051(9) -0.0772(9) 0.166(6) Uani 1 1 d . . . . . O77 O 0.0451(6) 0.6433(7) 0.3839(5) 0.208(5) Uani 1 1 d D . . . . O593 O 0.5679(6) 0.2532(5) -0.2216(5) 0.212(5) Uiso 1 1 d . . . . . C491 C 0.3074(7) 0.4187(6) -0.5642(6) 0.159(6) Uani 1 1 d . . . . . C101 C 0.2943(8) 0.5139(6) 0.0767(7) 0.191(9) Uani 1 1 d . U . . . O627 O 0.6453(5) 0.0052(6) -0.7682(4) 0.202(3) Uani 1 1 d . . . . . C483 C 0.4072(11) 0.5019(7) -0.4486(7) 0.177(7) Uani 1 1 d D . . . . C555 C 0.2907(6) -0.0050(6) -0.4217(7) 0.145(5) Uani 1 1 d . . . . . C371 C 0.6630(7) 1.0434(8) 0.0336(11) 0.182(10) Uani 1 1 d . . . . . C87 C 0.1153(11) 0.6492(9) 0.2670(7) 0.176(7) Uani 1 1 d D . . . . N172 N 0.2565(6) 0.2528(9) -0.0755(6) 0.180(6) Uani 1 1 d . . . . . H172 H 0.237214 0.236567 -0.093782 0.216 Uiso 1 1 calc R . . . . O129 O 0.1996(6) 0.4335(6) -0.0471(6) 0.232(6) Uani 1 1 d D U . . . O566 O 0.3659(5) 0.0107(6) -0.1806(6) 0.259(9) Uani 1 1 d . . . . . N673 N 0.6602(11) -0.1535(5) -0.6239(7) 0.192(6) Uani 1 1 d D . . . . H673 H 0.666812 -0.152221 -0.596450 0.231 Uiso 1 1 calc R . . . . N390 N 0.8821(8) 0.9519(7) -0.0473(6) 0.205(5) Uani 1 1 d . U . . . H390 H 0.859143 0.972434 -0.042657 0.246 Uiso 1 1 calc R . . F . O112 O 0.2167(4) 0.7267(5) -0.0397(4) 0.184(4) Uani 1 1 d . . . . . N157 N 0.0797(6) 0.5358(6) -0.1190(6) 0.194(5) Uani 1 1 d D U . . . H157 H 0.089297 0.538575 -0.092143 0.232 Uiso 1 1 calc R . . . . C767 C 0.8690(7) 0.2718(6) -0.8275(6) 0.149(5) Uani 1 1 d D . . . . N93 N -0.0019(6) 0.7730(6) 0.2829(5) 0.188(5) Uiso 1 1 d . . . . . C284 C 0.6541(9) 0.6906(12) -0.2498(8) 0.184(8) Uani 1 1 d . . . . . C12 C -0.0320(7) 0.6481(7) -0.0361(9) 0.160(6) Uani 1 1 d D . . . . O352 O 0.5691(5) 0.5551(5) 0.1695(5) 0.214(6) Uani 1 1 d . . . . . C273 C 0.5453(12) 0.7109(7) -0.4051(7) 0.179(7) Uani 1 1 d D . . . . H273 H 0.540702 0.678199 -0.394686 0.215 Uiso 1 1 calc R . . . . C674 C 0.6966(9) -0.1571(7) -0.6549(7) 0.173(6) Uani 1 1 d . . . . . H674 H 0.680751 -0.170044 -0.682002 0.208 Uiso 1 1 calc R . . . . C262 C 0.3403(8) 0.7392(9) -0.2941(8) 0.202(8) Uani 1 1 d D . . . . H262 H 0.351072 0.707263 -0.285546 0.242 Uiso 1 1 calc R . . . . C792 C 1.0254(7) 0.0546(7) -0.8429(7) 0.176(6) Uiso 1 1 d . . . . . C290 C 0.5849(9) 0.5872(9) -0.3081(8) 0.197(7) Uiso 1 1 d . . . . . O276 O 0.6299(8) 0.6967(6) -0.3865(6) 0.226(6) Uani 1 1 d D . . . . O460 O 0.0488(5) 0.3257(5) -0.4710(6) 0.201(5) Uani 1 1 d . . . . . C168 C 0.2657(10) 0.3710(9) -0.1346(8) 0.218(8) Uani 1 1 d . . . . . C311 C 0.7221(6) 0.6493(7) 0.0217(7) 0.143(5) Uani 1 1 d . . . . . C10 C -0.0323(3) 0.7013(4) -0.0285(6) 0.153(6) Uani 1 1 d D . . . . C9 C -0.0366(4) 0.7355(6) -0.0605(4) 0.133(4) Uani 1 1 d G . . . . H9 H -0.039006 0.725956 -0.089472 0.159 Uiso 1 1 calc R . . . . C8 C -0.0372(4) 0.7838(5) -0.0492(5) 0.190(8) Uani 1 1 d G . . . . H8 H -0.040095 0.806646 -0.070680 0.228 Uiso 1 1 calc R . . . . C7 C -0.0336(5) 0.7980(4) -0.0059(5) 0.184(7) Uani 1 1 d G . . . . H7 H -0.034027 0.830368 0.001583 0.221 Uiso 1 1 calc R . . . . C6 C -0.0293(4) 0.7639(6) 0.0261(4) 0.162(6) Uani 1 1 d DG . . . . N11 N -0.0287(3) 0.7155(5) 0.0148(5) 0.157(5) Uani 1 1 d G . . . . C63 C -0.1853(7) 0.5444(7) 0.2189(8) 0.167(6) Uani 1 1 d D . . . . H63 H -0.177702 0.578610 0.215366 0.200 Uiso 1 1 calc R . . . . N281 N 0.6465(7) 0.7585(6) -0.2997(9) 0.208(6) Uani 1 1 d . . . . . H281 H 0.615137 0.765759 -0.302773 0.249 Uiso 1 1 calc R . . . . N594 N 0.6166(6) 0.1923(6) -0.1846(5) 0.193(5) Uiso 1 1 d . . . . . H594 H 0.635524 0.167846 -0.186824 0.231 Uiso 1 1 calc R . . . . C780 C 1.1305(7) 0.2224(6) -0.9053(8) 0.180(7) Uani 1 1 d . . . . . O476 O 0.3321(6) 0.5628(5) -0.4931(6) 0.183(5) Uani 1 1 d . . . . . C575 C 0.5570(7) 0.0825(6) -0.0793(5) 0.169(6) Uani 1 1 d D . . . . H57A H 0.567456 0.051759 -0.069296 0.254 Uiso 1 1 calc GR . . . . H57B H 0.522361 0.087074 -0.072449 0.254 Uiso 1 1 calc GR . . . . H57C H 0.578026 0.107157 -0.065325 0.254 Uiso 1 1 calc GR . . . . C383 C 0.8728(8) 1.0348(8) 0.0278(5) 0.146(5) Uani 1 1 d . . . . . C375 C 0.6935(7) 0.9984(6) -0.0593(7) 0.178(7) Uani 1 1 d . . . . . H37A H 0.657581 0.992796 -0.062552 0.268 Uiso 1 1 calc GR . . . . H37B H 0.710282 0.977373 -0.078510 0.268 Uiso 1 1 calc GR . . . . H37C H 0.701478 1.031070 -0.066146 0.268 Uiso 1 1 calc GR . . . . C487 C 0.3712(6) 0.3709(6) -0.4435(5) 0.156(5) Uani 1 1 d . . . . . H48A H 0.389473 0.365400 -0.416627 0.234 Uiso 1 1 calc GR . . . . H48B H 0.377384 0.345465 -0.463690 0.234 Uiso 1 1 calc GR . . . . H48C H 0.335590 0.371689 -0.438656 0.234 Uiso 1 1 calc GR . . . . C131 C 0.1620(7) 0.4713(7) 0.0295(8) 0.179(7) Uani 1 1 d . . . . . H13A H 0.189200 0.458408 0.047490 0.215 Uiso 1 1 calc R . . . . H13B H 0.142132 0.444594 0.016686 0.215 Uiso 1 1 calc R . . . . O67 O -0.1643(6) 0.5124(5) 0.2919(6) 0.197(5) Uani 1 1 d . . . . . N292 N 0.5968(6) 0.6068(6) -0.3492(5) 0.186(5) Uiso 1 1 d . . . . . H292 H 0.609736 0.635070 -0.351658 0.223 Uiso 1 1 calc R . . . . N461 N 0.0645(7) 0.3751(8) -0.4159(7) 0.217(6) Uani 1 1 d D U . . . H461 H 0.069702 0.374996 -0.388285 0.260 Uiso 1 1 calc R . . . . C158 C 0.0669(8) 0.4828(7) -0.1313(8) 0.194(5) Uani 1 1 d D U . . . H15A H 0.030581 0.478923 -0.136563 0.232 Uiso 1 1 calc R . . . . H15B H 0.082904 0.474800 -0.157951 0.232 Uiso 1 1 calc R . . . . C275 C 0.5961(12) 0.7266(14) -0.3937(7) 0.213(10) Uani 1 1 d D . . . . O26 O -0.0357(7) 0.4323(4) 0.1573(7) 0.255(8) Uani 1 1 d . . . . . C364 C 0.4382(8) 0.9459(7) 0.1169(7) 0.200(7) Uiso 1 1 d D . . . . C565 C 0.3786(10) 0.0374(7) -0.2081(8) 0.178(6) Uani 1 1 d D . . . . C462 C 0.0755(10) 0.4241(9) -0.4409(8) 0.218(8) Uani 1 1 d D U . . . H462 H 0.088747 0.413051 -0.468251 0.262 Uiso 1 1 calc R . . . . C190 C 0.3395(9) 0.3383(9) 0.0696(9) 0.230(9) Uiso 1 1 d D . . . . C431 C 0.1264(7) 0.3221(6) -0.5581(7) 0.168(6) Uani 1 1 d . . . . . H43A H 0.104364 0.347439 -0.549508 0.201 Uiso 1 1 calc R . . . . H43B H 0.155354 0.336389 -0.571655 0.201 Uiso 1 1 calc R . . . . C785 C 1.1171(7) 0.2113(6) -0.7506(7) 0.170(6) Uani 1 1 d . . . . . H78A H 1.116713 0.245051 -0.755943 0.255 Uiso 1 1 calc GR . . . . H78B H 1.138075 0.205535 -0.725268 0.255 Uiso 1 1 calc GR . . . . H78C H 1.083226 0.199709 -0.746335 0.255 Uiso 1 1 calc GR . . . . O165 O 0.1310(13) 0.3180(10) -0.1471(12) 0.337(14) Uani 1 1 d . . . . . N561 N 0.3193(6) 0.0320(8) -0.2702(10) 0.201(9) Uani 1 1 d . . . . . H561 H 0.317704 0.001546 -0.266394 0.242 Uiso 1 1 calc R . . . . C693 C 0.7843(8) -0.1104(8) -0.5072(6) 0.196(7) Uani 1 1 d . U . . . H69A H 0.777124 -0.101248 -0.477780 0.235 Uiso 1 1 calc R . . E . H69B H 0.756416 -0.131234 -0.517904 0.235 Uiso 1 1 calc R . . E . O266 O 0.3720(7) 0.7752(5) -0.3562(5) 0.223(7) Uani 1 1 d . . . . . C59 C -0.1802(5) 0.5132(6) 0.1010(7) 0.146(5) Uani 1 1 d D . . . . H59C H -0.151364 0.492610 0.104494 0.176 Uiso 1 1 calc R . . . . H59D H -0.210185 0.492551 0.097343 0.176 Uiso 1 1 calc R . . . . C592 C 0.5895(9) 0.2121(9) -0.2189(9) 0.224(9) Uiso 1 1 d . . . . . N472 N 0.2324(7) 0.5383(8) -0.4395(6) 0.197(6) Uani 1 1 d . . . . . H472 H 0.217480 0.550139 -0.417790 0.236 Uiso 1 1 calc R . . . . C391 C 0.8851(10) 0.9232(8) -0.0826(7) 0.205(5) Uani 1 1 d D U . G 1 C777 C 1.0539(9) 0.1858(10) -0.9231(6) 0.162(6) Uani 1 1 d . . . . . C459 C 0.0484(11) 0.3362(12) -0.4348(11) 0.217(6) Uani 1 1 d D U . . . C282 C 0.6573(9) 0.7389(10) -0.2583(8) 0.183(7) Uani 1 1 d D . . . . H282 H 0.692337 0.748899 -0.250423 0.219 Uiso 1 1 calc R . . . . C795 C 1.0189(8) 0.0422(7) -0.9195(7) 0.197(7) Uiso 1 1 d . . . H 1 H79C H 1.006588 0.064834 -0.940605 0.236 Uiso 1 1 calc R . . H 1 H79D H 0.992269 0.018629 -0.914646 0.236 Uiso 1 1 calc R . . H 1 C368 C 0.6329(9) 1.0444(7) 0.0698(9) 0.192(9) Uani 1 1 d D . . . . H368 H 0.610302 1.071576 0.068001 0.230 Uiso 1 1 calc R . . . . C388 C 0.9215(11) 0.9422(7) -0.0213(6) 0.180(7) Uani 1 1 d D . . . . C72 C -0.0456(8) 0.5676(7) 0.3115(10) 0.162(6) Uani 1 1 d . . . . . O253 O 0.2990(7) 0.8364(5) 0.0804(5) 0.231(7) Uani 1 1 d . . . . . C85 C 0.1283(9) 0.5971(10) 0.2713(8) 0.190(8) Uani 1 1 d D . . . . H85 H 0.164991 0.594806 0.276526 0.228 Uiso 1 1 calc R . . . . C162 C 0.1035(11) 0.3660(11) -0.0873(10) 0.220(9) Uani 1 1 d D . . . . H162 H 0.118806 0.375329 -0.058962 0.264 Uiso 1 1 calc R . . . . C458 C 0.0415(9) 0.3019(9) -0.4044(9) 0.216(9) Uani 1 1 d D . . . . H45A H 0.008135 0.305382 -0.393040 0.259 Uiso 1 1 calc R . . . . H45B H 0.066136 0.307616 -0.380623 0.259 Uiso 1 1 calc R . . . . O466 O 0.1180(8) 0.4906(8) -0.3978(7) 0.261(8) Uani 1 1 d . . . . . C465 C 0.1164(9) 0.4570(10) -0.4225(8) 0.186(7) Uani 1 1 d D . . . . N277 N 0.6042(10) 0.7738(8) -0.3864(8) 0.239(9) Uani 1 1 d D U . . . H277 H 0.577114 0.790281 -0.386103 0.286 Uiso 1 1 calc R . . . . C39 C -0.1626(6) 0.7367(9) 0.0136(6) 0.146(5) Uani 1 1 d . . . . . C263 C 0.2907(7) 0.7315(6) -0.3212(6) 0.172(6) Uiso 1 1 d D . . . . H26C H 0.281015 0.761939 -0.333283 0.206 Uiso 1 1 calc R . . . . H26D H 0.264454 0.721361 -0.302246 0.206 Uiso 1 1 calc R . . . . N161 N 0.0949(7) 0.4061(10) -0.1172(7) 0.227(8) Uani 1 1 d D U . . . H161 H 0.097168 0.402734 -0.144661 0.272 Uiso 1 1 calc R . . . . C64 C -0.2383(10) 0.5406(8) 0.2325(7) 0.201(7) Uiso 1 1 d . . . . . H64A H -0.239729 0.557510 0.260068 0.241 Uiso 1 1 calc R . . . . H64B H -0.259108 0.557848 0.211761 0.241 Uiso 1 1 calc R . . . . C60 C -0.1842(6) 0.5420(7) 0.1426(8) 0.143(6) Uani 1 1 d D . . . . N78 N 0.0463(8) 0.5642(7) 0.3828(5) 0.185(6) Uani 1 1 d . . . . . H78 H 0.030014 0.537100 0.382745 0.222 Uiso 1 1 calc R . . . . C163 C 0.0539(10) 0.3368(9) -0.0858(8) 0.232(9) Uiso 1 1 d D . . . . C141 C 0.0923(4) 0.6737(6) -0.0135(4) 0.208(10) Uani 1 1 d . . . I 1 C142 C 0.0962(4) 0.7188(7) 0.0062(4) 0.184(8) Uani 1 1 d G . . . . H142 H 0.097923 0.721660 0.036255 0.221 Uiso 1 1 calc R . . I . C143 C 0.0974(4) 0.7595(6) -0.0189(5) 0.192(8) Uani 1 1 d G . . . . H143 H 0.099954 0.789695 -0.005673 0.230 Uiso 1 1 calc R . . . . C144 C 0.0947(5) 0.7552(4) -0.0637(5) 0.223(10) Uani 1 1 d G . . . . H144 H 0.095533 0.782491 -0.080527 0.267 Uiso 1 1 calc R . . . . C145 C 0.0909(3) 0.7101(4) -0.0834(4) 0.202(8) Uani 1 1 d DG . . . . C146 C 0.0896(3) 0.6694(4) -0.0583(4) 0.195(8) Uani 1 1 d G . . . . N147 N 0.0858(4) 0.6243(4) -0.0781(5) 0.192(6) Uani 1 1 d G . . . . C148 C 0.0831(4) 0.6200(5) -0.1229(5) 0.214(10) Uani 1 1 d G . . . . C149 C 0.0843(5) 0.6607(6) -0.1480(4) 0.212(9) Uani 1 1 d DG . . . . H149 H 0.082564 0.657850 -0.178030 0.254 Uiso 1 1 calc R . . I . C150 C 0.0882(5) 0.7058(5) -0.1283(4) 0.195(8) Uani 1 1 d DG . . I 1 O291 O 0.5710(6) 0.5468(6) -0.3034(5) 0.213(5) Uiso 1 1 d . . . . . C480 C 0.4116(9) 0.5961(8) -0.3539(7) 0.210(8) Uiso 1 1 d D . . . . H480 H 0.381906 0.614867 -0.361851 0.252 Uiso 1 1 calc R . . . . C669 C 0.5603(10) -0.2084(10) -0.5993(8) 0.241(11) Uani 1 1 d D . . . . H66A H 0.591524 -0.224140 -0.591323 0.289 Uiso 1 1 calc R . . . . H66B H 0.539396 -0.208835 -0.574322 0.289 Uiso 1 1 calc R . . . . C66 C -0.1505(10) 0.5281(6) 0.2560(8) 0.168(7) Uani 1 1 d D . . . . C111 C 0.2179(7) 0.6886(8) -0.0145(9) 0.175(7) Uani 1 1 d . . . . . O325 O 0.7066(6) 0.8011(5) 0.2391(4) 0.185(4) Uani 1 1 d . . . . . C582 C 0.6857(9) -0.1175(8) -0.2199(7) 0.211(8) Uiso 1 1 d . . . . . H58F H 0.666334 -0.118296 -0.246952 0.317 Uiso 1 1 calc GR . . . . H58G H 0.665438 -0.130408 -0.197716 0.317 Uiso 1 1 calc GR . . . . H58H H 0.715310 -0.136280 -0.222594 0.317 Uiso 1 1 calc GR . . . . C76 C 0.0229(14) 0.6043(11) 0.3817(9) 0.213(10) Uani 1 1 d D . . . . C65 C -0.2566(9) 0.5040(9) 0.2362(7) 0.202(7) Uiso 1 1 d . . . . . C159 C 0.0832(12) 0.4494(11) -0.0982(11) 0.262(13) Uani 1 1 d D U . . . C74 C -0.0313(16) 0.6000(10) 0.3845(8) 0.229(11) Uani 1 1 d D . . . . H74 H -0.044862 0.630955 0.376043 0.275 Uiso 1 1 calc R . . . . C265 C 0.3840(9) 0.7608(6) -0.3209(8) 0.150(5) Uani 1 1 d . . . . . O260 O 0.3225(4) 0.7056(4) -0.2078(4) 0.160(3) Uani 1 1 d . . . . . S751 S 0.8216(4) 0.3056(3) -0.4454(3) 0.230(3) Uani 1 1 d . . . . . O752 O 0.8271(8) 0.3570(8) -0.4605(7) 0.267(8) Uani 1 1 d . . . . . O753 O 0.7784(7) 0.2956(8) -0.4259(5) 0.260(9) Uani 1 1 d . . . . . O754 O 0.8623(8) 0.2953(6) -0.4235(5) 0.237(6) Uani 1 1 d . . . . . C482 C 0.4156(10) 0.5943(9) -0.3051(7) 0.243(10) Uiso 1 1 d D . . . . H48D H 0.389857 0.572916 -0.295112 0.364 Uiso 1 1 calc GR . . . . H48E H 0.411229 0.625790 -0.293113 0.364 Uiso 1 1 calc GR . . . . H48F H 0.448348 0.583093 -0.295956 0.364 Uiso 1 1 calc GR . . . . N678 N 0.7552(7) -0.2164(6) -0.6703(5) 0.202(8) Uani 1 1 d . . . . . H678 H 0.746725 -0.214397 -0.697293 0.243 Uiso 1 1 calc R . . . . C679 C 0.7957(9) -0.2506(5) -0.6531(7) 0.188(8) Uani 1 1 d D . . . . H679 H 0.778686 -0.277731 -0.639617 0.226 Uiso 1 1 calc R . . . . C680 C 0.8179(5) -0.2690(5) -0.6973(5) 0.138(4) Uiso 1 1 d . . . . . H68A H 0.790210 -0.279453 -0.717084 0.166 Uiso 1 1 calc R . . . . H68B H 0.835977 -0.242824 -0.710486 0.166 Uiso 1 1 calc R . . . . C682 C 0.8785(8) -0.3251(7) -0.7293(7) 0.200(7) Uiso 1 1 d . . . . . H68C H 0.853050 -0.335095 -0.750865 0.300 Uiso 1 1 calc GR . . . . H68D H 0.900691 -0.351104 -0.723377 0.300 Uiso 1 1 calc GR . . . . H68E H 0.897667 -0.298368 -0.739654 0.300 Uiso 1 1 calc GR . . . . C681 C 0.8541(7) -0.3110(6) -0.6894(6) 0.170(5) Uiso 1 1 d D . . . . H681 H 0.880455 -0.300769 -0.667688 0.204 Uiso 1 1 calc R . . . . C683 C 0.8254(6) -0.3545(5) -0.6726(5) 0.155(5) Uiso 1 1 d D . . . . H68F H 0.834579 -0.358620 -0.642536 0.232 Uiso 1 1 calc GR . . . . H68G H 0.833980 -0.382622 -0.688698 0.232 Uiso 1 1 calc GR . . . . H68H H 0.789656 -0.349737 -0.675952 0.232 Uiso 1 1 calc GR . . . . C114 C 0.2127(4) 0.6342(4) -0.0896(4) 0.210(3) Uani 1 1 d . U . . . C115 C 0.2177(4) 0.6672(3) -0.1223(5) 0.210(3) Uani 1 1 d G U . J -1 H115 H 0.220001 0.699809 -0.115587 0.252 Uiso 1 1 calc R . . J -1 C116 C 0.2192(4) 0.6516(4) -0.1651(4) 0.210(3) Uani 1 1 d G U . J . H116 H 0.222570 0.673751 -0.186988 0.252 Uiso 1 1 calc R . . . . C117 C 0.2158(4) 0.6030(4) -0.1752(3) 0.210(3) Uani 1 1 d DG U . J . H117 H 0.216823 0.592508 -0.203803 0.252 Uiso 1 1 calc R . . . . C119 C 0.2108(3) 0.5699(4) -0.1425(3) 0.210(3) Uani 1 1 d G U . J . C118 C 0.2093(3) 0.5855(4) -0.0997(3) 0.210(3) Uani 1 1 d G U . J . N120 N 0.2043(4) 0.5524(4) -0.0670(3) 0.210(3) Uani 1 1 d G U . J . C121 C 0.2008(4) 0.5038(4) -0.0771(4) 0.210(3) Uani 1 1 d DG U . J . C122 C 0.2024(4) 0.4881(3) -0.1198(4) 0.210(3) Uani 1 1 d G U . J . H122 H 0.200078 0.455582 -0.126582 0.252 Uiso 1 1 calc R . . . . C123 C 0.2074(4) 0.5212(4) -0.1525(3) 0.210(3) Uani 1 1 d DG U . J . C595 C 0.6083(9) 0.2197(8) -0.1421(7) 0.207(7) Uiso 1 1 d . . . . . S424 S 0.1892(3) 0.2727(4) -0.3165(3) 0.221(2) Uani 1 1 d D . . . . O426 O 0.1888(5) 0.3219(6) -0.3185(5) 0.203(5) Uani 1 1 d D . . . . O425 O 0.1521(9) 0.2462(9) -0.2944(7) 0.311(10) Uani 1 1 d D . . . . C264 C 0.2930(10) 0.6935(8) -0.3594(7) 0.226(9) Uiso 1 1 d D . . . . O670 O 0.5347(10) -0.2354(8) -0.6335(9) 0.327(12) Uani 1 1 d D . . . . H670 H 0.533987 -0.263829 -0.627394 0.491 Uiso 1 1 calc R . . . . O175 O 0.3671(12) 0.2355(8) -0.0206(11) 0.171(12) Uani 0.62(5) 1 d . . . . . N176 N 0.3547(9) 0.2399(6) -0.0936(8) 0.196(6) Uani 1 1 d . . . . . H176 H 0.332968 0.235827 -0.114931 0.235 Uiso 1 1 calc R . . . . C174 C 0.3431(14) 0.2374(9) -0.0490(16) 0.194(12) Uani 1 1 d D . . . . C604 C 0.6857(7) 0.0344(6) -0.4445(6) 0.155(5) Uani 1 1 d . . . . . H60C H 0.652002 0.020687 -0.441541 0.186 Uiso 1 1 calc R . . . . H60D H 0.706596 0.026645 -0.419140 0.186 Uiso 1 1 calc R . . . . C363 C 0.4787(7) 0.9794(7) 0.0988(7) 0.194(7) Uiso 1 1 d D . . . . H36C H 0.489395 1.001832 0.121879 0.233 Uiso 1 1 calc R . . . . H36D H 0.461932 0.997966 0.076375 0.233 Uiso 1 1 calc R . . . . S124 S 0.2121(5) 0.5001(5) -0.2104(4) 0.289(4) Uani 1 1 d D . . . . C173 C 0.2866(15) 0.2297(7) -0.0406(10) 0.208(10) Uani 1 1 d D . . . . N437 N 0.0871(4) 0.2430(5) -0.5740(3) 0.136(3) Uani 1 1 d . . . . . C436 C 0.0630(4) 0.2101(4) -0.6026(5) 0.125(4) Uani 1 1 d G . . . . C435 C 0.0512(4) 0.2229(6) -0.6450(4) 0.154(6) Uani 1 1 d G . . . . H435 H 0.035096 0.200929 -0.664159 0.185 Uiso 1 1 calc R . . . . C434 C 0.0636(5) 0.2687(7) -0.6587(3) 0.189(9) Uani 1 1 d G . . . . H434 H 0.055732 0.277316 -0.687097 0.227 Uiso 1 1 calc R . . . . C433 C 0.0877(5) 0.3016(4) -0.6301(5) 0.194(9) Uani 1 1 d G . . . . H433 H 0.096011 0.332237 -0.639293 0.233 Uiso 1 1 calc R . . . . C432 C 0.0995(4) 0.2888(4) -0.5877(5) 0.147(5) Uani 1 1 d G . . . . S52 S -0.1676(5) 0.5155(6) -0.1382(4) 0.307(5) Uani 1 1 d D . . . . C79 C 0.1014(9) 0.5670(7) 0.3843(8) 0.180(7) Uani 1 1 d . . . . . H79 H 0.113710 0.586751 0.409143 0.216 Uiso 1 1 calc R . . . . C358 C 0.5764(7) 0.8458(6) 0.1263(5) 0.173(6) Uani 1 1 d . U . . . H35A H 0.607380 0.857215 0.141479 0.208 Uiso 1 1 calc R . . . . H35B H 0.549457 0.846255 0.146549 0.208 Uiso 1 1 calc R . . . . S393 S 0.8333(5) 0.8590(4) -0.0558(4) 0.225(7) Uani 0.59(2) 1 d D U . G -1 O53 O -0.2173(9) 0.5335(9) -0.1593(8) 0.379(17) Uani 1 1 d D . . . . O360 O 0.5583(4) 0.8628(4) 0.0530(4) 0.158(4) Uani 1 1 d . U . . . C359 C 0.5633(7) 0.8797(7) 0.0877(8) 0.190(8) Uani 1 1 d . U . . . N457 N 0.0461(6) 0.2493(9) -0.4210(7) 0.195(6) Uani 1 1 d D . . . . H457 H 0.043790 0.244209 -0.448455 0.235 Uiso 1 1 calc R . . . . O456 O 0.0527(6) 0.2150(5) -0.3568(7) 0.211(5) Uani 1 1 d . . . . . O560 O 0.3042(4) 0.0861(5) -0.3222(4) 0.163(4) Uani 1 1 d . . . . . C558 C 0.2915(7) 0.0064(6) -0.3429(6) 0.159(6) Uani 1 1 d D . . . . H55A H 0.314040 -0.020339 -0.340153 0.191 Uiso 1 1 calc R . . . . H55B H 0.257765 -0.005182 -0.336742 0.191 Uiso 1 1 calc R . . . . C559 C 0.3084(7) 0.0451(8) -0.3087(9) 0.157(7) Uani 1 1 d D . . . . N557 N 0.2911(5) 0.0226(6) -0.3869(6) 0.167(5) Uani 1 1 d . . . . . H557 H 0.291066 0.053004 -0.390742 0.200 Uiso 1 1 calc R . . . . N547 N 0.3024(3) 0.0586(4) -0.4728(3) 0.138(4) Uani 1 1 d . . . . . C548 C 0.2984(3) 0.0093(4) -0.4680(3) 0.185(9) Uani 1 1 d G . . . . C549 C 0.2955(3) -0.0208(3) -0.5043(4) 0.175(8) Uani 1 1 d G . . . . H549 H 0.292865 -0.053831 -0.501040 0.210 Uiso 1 1 calc R . . . . C550 C 0.2966(3) -0.0016(3) -0.5454(4) 0.151(5) Uani 1 1 d G . . . . C545 C 0.30060(18) 0.0477(3) -0.5502(3) 0.137(5) Uani 1 1 d G . . . . C546 C 0.30350(16) 0.0778(3) -0.5139(3) 0.131(4) Uani 1 1 d G . . . . C541 C 0.3075(2) 0.1271(3) -0.5187(4) 0.138(5) Uani 1 1 d G . . . . C542 C 0.3086(3) 0.1463(3) -0.5598(5) 0.129(4) Uani 1 1 d G . . . . H542 H 0.311229 0.179296 -0.563050 0.155 Uiso 1 1 calc R . . . . C543 C 0.3057(3) 0.1162(5) -0.5961(4) 0.143(5) Uani 1 1 d G . . . . H543 H 0.306387 0.129053 -0.623599 0.171 Uiso 1 1 calc R . . . . C544 C 0.3017(3) 0.0669(5) -0.5913(3) 0.157(6) Uani 1 1 d G . . . . H544 H 0.299738 0.046750 -0.615554 0.189 Uiso 1 1 calc R . . . . C562 C 0.3336(7) 0.0601(8) -0.2327(7) 0.172(7) Uani 1 1 d D . . . . H562 H 0.344203 0.092096 -0.241904 0.207 Uiso 1 1 calc R . . . . C304 C 0.7167(7) 0.7416(8) -0.1073(7) 0.179(6) Uani 1 1 d D . . . . H30A H 0.739898 0.740158 -0.130698 0.215 Uiso 1 1 calc R . . . . H30B H 0.684006 0.750532 -0.119662 0.215 Uiso 1 1 calc R . . . . N303 N 0.7342(6) 0.7776(8) -0.0776(6) 0.170(5) Uani 1 1 d . . . . . H303 H 0.739556 0.769848 -0.051078 0.204 Uiso 1 1 calc R . . . . C709 C 0.9306(3) 0.1025(3) -0.5270(5) 0.145(6) Uani 1 1 d . . . . . C708 C 0.9245(3) 0.0711(6) -0.4931(3) 0.123(4) Uani 1 1 d G . . . . H708 H 0.924177 0.082858 -0.464823 0.148 Uiso 1 1 calc R . . . . C707 C 0.9188(3) 0.0222(5) -0.5015(4) 0.141(5) Uani 1 1 d G U . . . H707 H 0.914680 0.001210 -0.478796 0.169 Uiso 1 1 calc R . . . . C706 C 0.9192(3) 0.0046(3) -0.5437(6) 0.139(5) Uani 1 1 d G . . . . H706 H 0.915388 -0.028098 -0.549324 0.167 Uiso 1 1 calc R . . . . C705 C 0.9253(3) 0.0360(5) -0.5776(3) 0.118(4) Uani 1 1 d G . . . . N710 N 0.9310(3) 0.0849(4) -0.5692(4) 0.122(3) Uani 1 1 d G U . . . O712 O 0.9360(3) 0.1694(4) -0.4835(4) 0.144(3) Uani 1 1 d . . . . . C711 C 0.9329(4) 0.1513(7) -0.5212(6) 0.120(4) Uani 1 1 d . . . . . O302 O 0.7345(7) 0.8287(7) -0.1298(7) 0.252(7) Uani 1 1 d D . . . . S451 S 0.0570(4) 0.0303(4) -0.3721(4) 0.275(4) Uani 1 1 d D U . . . O452 O 0.0553(12) 0.0567(10) -0.3259(8) 0.396(10) Uani 1 1 d D U . . . O454 O 0.1070(9) 0.0095(8) -0.3852(7) 0.317(9) Uani 1 1 d D U . . . O453 O 0.0029(9) 0.0143(9) -0.3929(8) 0.396(10) Uani 1 1 d D U . . . N355 N 0.5827(5) 0.7979(5) 0.1110(5) 0.145(4) Uani 1 1 d . . . . . H355 H 0.578963 0.791761 0.083675 0.174 Uiso 1 1 calc R . . . . C350 C 0.6037(3) 0.6307(4) 0.1325(3) 0.142(5) Uani 1 1 d . . . . . C349 C 0.6027(3) 0.6772(4) 0.1491(3) 0.160(5) Uani 1 1 d G . . . . H349 H 0.604583 0.682646 0.178875 0.192 Uiso 1 1 calc R . . . . C348 C 0.5989(3) 0.7156(3) 0.1212(3) 0.133(4) Uani 1 1 d G . . . . N347 N 0.5962(3) 0.7075(2) 0.0768(3) 0.128(3) Uani 1 1 d G . . . . C346 C 0.59716(18) 0.6610(2) 0.0602(2) 0.122(4) Uani 1 1 d G . . . . C345 C 0.6009(2) 0.6226(2) 0.0880(3) 0.128(4) Uani 1 1 d G . . . . C344 C 0.6019(3) 0.5761(2) 0.0714(4) 0.135(5) Uani 1 1 d G . . . . H344 H 0.604440 0.550467 0.090092 0.162 Uiso 1 1 calc R . . . . C343 C 0.5991(3) 0.5680(3) 0.0270(4) 0.151(6) Uani 1 1 d G . . . . H343 H 0.599796 0.536931 0.015857 0.181 Uiso 1 1 calc R . . . . C342 C 0.5954(3) 0.6064(4) -0.0009(3) 0.162(7) Uani 1 1 d G . . . . H342 H 0.593500 0.600980 -0.030673 0.194 Uiso 1 1 calc R . . . . C341 C 0.5944(3) 0.6529(3) 0.0157(2) 0.136(5) Uani 1 1 d G . . . . N257 N 0.3216(4) 0.7715(5) -0.1425(5) 0.145(4) Uani 1 1 d . . . . . H257 H 0.322292 0.741388 -0.137069 0.174 Uiso 1 1 calc R . . . . C255 C 0.3273(5) 0.8080(8) -0.1095(7) 0.140(5) Uani 1 1 d . . . . . O256 O 0.3253(4) 0.8487(5) -0.1138(5) 0.191(6) Uani 1 1 d . . . . . O685 O 0.8587(7) -0.2507(6) -0.5891(6) 0.229(6) Uani 1 1 d . . . . . C684 C 0.8424(11) -0.2320(11) -0.6211(10) 0.215(9) Uani 1 1 d D . . . . C185 C 0.3967(8) 0.4176(7) -0.0833(6) 0.188(7) Uani 1 1 d D . . . . H18A H 0.409730 0.448404 -0.073288 0.282 Uiso 1 1 calc GR . . . . H18B H 0.360632 0.416180 -0.080619 0.282 Uiso 1 1 calc GR . . . . H18C H 0.404337 0.412848 -0.113031 0.282 Uiso 1 1 calc GR . . . . C387 C 0.9241(7) 0.9242(8) 0.0595(6) 0.183(6) Uani 1 1 d . . . . . H38C H 0.923032 0.937713 0.088147 0.274 Uiso 1 1 calc GR . . . . H38D H 0.954758 0.906998 0.056892 0.274 Uiso 1 1 calc GR . . . . H38E H 0.895494 0.902795 0.054064 0.274 Uiso 1 1 calc GR . . . . C334 C 0.5836(5) 0.8032(7) -0.1225(6) 0.145(5) Uani 1 1 d . . . . . H334 H 0.575290 0.810218 -0.151171 0.174 Uiso 1 1 calc R . . . . C335 C 0.5796(5) 0.7625(7) -0.1109(6) 0.144(5) Uani 1 1 d . . . . . H335 H 0.568845 0.738597 -0.130678 0.173 Uiso 1 1 calc R . . . . C333 C 0.5992(6) 0.8376(7) -0.0961(6) 0.164(5) Uani 1 1 d . . . . . H333 H 0.598406 0.868543 -0.106594 0.196 Uiso 1 1 calc R . . . . C332 C 0.6176(6) 0.8320(7) -0.0517(6) 0.164(5) Uani 1 1 d . . . . . C300 C 0.7686(7) 0.8534(5) -0.0510(6) 0.165(6) Uani 1 1 d D U . . . C301 C 0.7421(10) 0.8191(11) -0.0872(7) 0.201(9) Uani 1 1 d D U . . . C155 C 0.0802(8) 0.5738(11) -0.1356(10) 0.188(7) Uani 1 1 d . U . . . S151 S 0.0854(4) 0.7566(4) -0.1664(3) 0.262(3) Uani 1 1 d D . . . . O153 O 0.1348(6) 0.7816(7) -0.1502(6) 0.270(7) Uani 1 1 d D . . . . O672 O 0.6005(8) -0.1480(7) -0.6804(8) 0.274(8) Uani 1 1 d D . . . . O156 O 0.0760(6) 0.5694(6) -0.1787(6) 0.221(6) Uani 1 1 d . U . . . O239 O 0.3185(4) 0.5711(4) -0.0204(3) 0.135(3) Uani 1 1 d . . . . . N240 N 0.3457(4) 0.6457(5) -0.0459(4) 0.122(3) Uani 1 1 d . . . . . H240 H 0.353771 0.659810 -0.069170 0.146 Uiso 1 1 calc R . . . . C238 C 0.3354(5) 0.5991(7) -0.0493(5) 0.121(4) Uani 1 1 d . . . . . C283 C 0.6252(8) 0.7622(7) -0.2249(7) 0.192(7) Uani 1 1 d D . . . . H28C H 0.594001 0.744249 -0.223058 0.287 Uiso 1 1 calc GR . . . . H28D H 0.618106 0.794382 -0.233339 0.287 Uiso 1 1 calc GR . . . . H28E H 0.643171 0.762825 -0.197293 0.287 Uiso 1 1 calc GR . . . . C250 C 0.3408(3) 0.8042(3) 0.0114(3) 0.144(4) Uani 1 1 d . . . . . C249 C 0.3363(3) 0.8207(2) -0.0307(4) 0.148(5) Uani 1 1 d G . . . . H249 H 0.334352 0.853408 -0.035585 0.177 Uiso 1 1 calc R . . . . C248 C 0.3347(3) 0.7885(3) -0.0654(3) 0.179(7) Uani 1 1 d G . . . . N247 N 0.3376(3) 0.7396(3) -0.0581(2) 0.127(3) Uani 1 1 d G . . . . C246 C 0.34210(18) 0.7231(2) -0.0160(2) 0.130(4) Uani 1 1 d G . . . . C245 C 0.3437(2) 0.7554(3) 0.0187(2) 0.144(4) Uani 1 1 d G . . . . C244 C 0.3481(3) 0.7388(4) 0.0608(2) 0.163(6) Uani 1 1 d G . . . . H244 H 0.349189 0.760389 0.084020 0.195 Uiso 1 1 calc R . . . . C243 C 0.3510(3) 0.6900(4) 0.0681(3) 0.168(7) Uani 1 1 d G . . . . H243 H 0.354033 0.678894 0.096268 0.201 Uiso 1 1 calc R . . . . C242 C 0.3495(3) 0.6577(3) 0.0334(4) 0.178(9) Uani 1 1 d G . . . . H242 H 0.351412 0.625033 0.038311 0.214 Uiso 1 1 calc R . . . . C241 C 0.3450(3) 0.6743(2) -0.0087(3) 0.126(5) Uani 1 1 d G . . . . C128 C 0.1919(10) 0.4754(9) -0.0354(8) 0.220(8) Uani 1 1 d D U . . . N130 N 0.1823(7) 0.4983(7) -0.0029(7) 0.184(5) Uani 1 1 d . U . . . H130 H 0.187655 0.528705 -0.000433 0.221 Uiso 1 1 calc R . . . . C663 C 0.4128(9) -0.1300(8) -0.6631(7) 0.206(7) Uiso 1 1 d . . . . . H66C H 0.396312 -0.150667 -0.642804 0.247 Uiso 1 1 calc R . . . . H66D H 0.435691 -0.150328 -0.678117 0.247 Uiso 1 1 calc R . . . . C234 C 0.3404(4) 0.5076(3) -0.1409(4) 0.147(5) Uani 1 1 d . . . . . H234 H 0.331168 0.475917 -0.147459 0.176 Uiso 1 1 calc R . . . . C233 C 0.3649(4) 0.5351(5) -0.1711(3) 0.160(5) Uani 1 1 d G . . . . H233 H 0.372058 0.521748 -0.197782 0.192 Uiso 1 1 calc R . . . . C232 C 0.3787(3) 0.5825(5) -0.1614(3) 0.123(4) Uani 1 1 d G . . . . N237 N 0.3679(3) 0.6025(3) -0.1215(4) 0.121(3) Uani 1 1 d G . . . . C236 C 0.3435(3) 0.5750(3) -0.0913(3) 0.138(3) Uani 1 1 d G . . . . C235 C 0.3297(3) 0.5276(3) -0.1011(4) 0.138(3) Uani 1 1 d G . . . . H235 H 0.313279 0.509245 -0.080890 0.165 Uiso 1 1 calc R . . . . C757 C 0.8129(6) 0.2917(8) -0.6185(7) 0.143(5) Uani 1 1 d D . . . . C563 C 0.2857(8) 0.0648(7) -0.2068(7) 0.199(7) Uiso 1 1 d D . . . . H56C H 0.277265 0.034324 -0.193967 0.239 Uiso 1 1 calc R . . . . H56D H 0.257504 0.073642 -0.225846 0.239 Uiso 1 1 calc R . . . . C411 C 0.1852(7) 0.1028(9) -0.5154(8) 0.160(6) Uani 1 1 d . . . . . C75 C -0.0567(10) 0.5863(12) 0.4283(10) 0.280(13) Uani 1 1 d D . . . . H75A H -0.069261 0.614587 0.441629 0.420 Uiso 1 1 calc GR . . . . H75B H -0.031946 0.572223 0.447495 0.420 Uiso 1 1 calc GR . . . . H75C H -0.084172 0.563725 0.422241 0.420 Uiso 1 1 calc GR . . . . C776 C 0.9885(9) 0.1830(10) -0.9742(10) 0.258(12) Uani 1 1 d . . . . . H77C H 1.014423 0.163503 -0.985351 0.388 Uiso 1 1 calc GR . . . . H77D H 0.991260 0.214607 -0.985784 0.388 Uiso 1 1 calc GR . . . . H77E H 0.955849 0.169104 -0.982446 0.388 Uiso 1 1 calc GR . . . . S394 S 0.7734(4) 0.9096(4) -0.0695(3) 0.155(6) Uani 0.442(16) 1 d . U . G 1 C365 C 0.5575(9) 0.9925(9) 0.0611(8) 0.181(7) Uani 1 1 d . . . . . N686 N 0.8600(11) -0.1787(9) -0.6299(7) 0.253(9) Uani 1 1 d D . . . . H686 H 0.842776 -0.161476 -0.647621 0.303 Uiso 1 1 calc R . . . . C765 C 0.7727(9) 0.2660(9) -0.8309(8) 0.235(9) Uiso 1 1 d D . . . . H76C H 0.769553 0.300297 -0.833851 0.282 Uiso 1 1 calc R . . . . H76D H 0.743308 0.253612 -0.816725 0.282 Uiso 1 1 calc R . . . . O83 O 0.1616(7) 0.6160(6) 0.3538(5) 0.205(5) Uani 1 1 d . . . . . C82 C 0.1249(15) 0.5845(11) 0.3442(13) 0.227(11) Uani 1 1 d . . . . . C766 C 0.7759(14) 0.2419(12) -0.8762(10) 0.293(13) Uiso 1 1 d D . . . . C474 C 0.2433(9) 0.6166(9) -0.4660(8) 0.236(10) Uani 1 1 d D . . . . H47C H 0.236008 0.622848 -0.436368 0.354 Uiso 1 1 calc GR . . . . H47D H 0.214446 0.623999 -0.484329 0.354 Uiso 1 1 calc GR . . . . H47E H 0.271877 0.636036 -0.473592 0.354 Uiso 1 1 calc GR . . . . C564 C 0.2955(12) 0.1040(10) -0.1705(9) 0.261(11) Uiso 1 1 d D . . . . C293 C 0.5856(10) 0.5761(9) -0.3854(8) 0.223(8) Uiso 1 1 d . . . . . C664 C 0.3723(13) -0.1205(11) -0.6962(10) 0.271(12) Uiso 1 1 d . . . . . O357 O 0.5975(4) 0.7678(4) 0.1785(5) 0.177(4) Uani 1 1 d . . . . . C356 C 0.5936(6) 0.7636(7) 0.1367(7) 0.141(5) Uani 1 1 d . . . . . C463 C 0.0232(9) 0.4495(8) -0.4558(8) 0.222(8) Uiso 1 1 d D . . . . H46A H 0.000236 0.445821 -0.432359 0.266 Uiso 1 1 calc R . . . . H46B H 0.030781 0.483456 -0.457907 0.266 Uiso 1 1 calc R . . . . O125 O 0.1959(8) 0.4511(9) -0.1988(8) 0.313(11) Uani 1 1 d D . . . . O127 O 0.2636(7) 0.5171(9) -0.2274(7) 0.320(11) Uani 1 1 d D . . . . O782 O 1.1831(6) 0.1766(6) -0.8639(4) 0.218(6) Uani 1 1 d . . . . . O182 O 0.4753(6) 0.2951(5) -0.0525(5) 0.196(5) Uani 1 1 d . . . . . C180 C 0.4175(9) 0.2034(8) -0.2156(7) 0.224(8) Uiso 1 1 d D . . . . H18D H 0.415945 0.171388 -0.227411 0.337 Uiso 1 1 calc GR . . . . H18E H 0.448704 0.218904 -0.223029 0.337 Uiso 1 1 calc GR . . . . H18F H 0.389536 0.221002 -0.227386 0.337 Uiso 1 1 calc GR . . . . C274 C 0.5329(9) 0.7102(8) -0.4537(8) 0.220(9) Uani 1 1 d D . . . . H27A H 0.515666 0.680589 -0.461937 0.331 Uiso 1 1 calc GR . . . . H27B H 0.563612 0.713200 -0.468861 0.331 Uiso 1 1 calc GR . . . . H27C H 0.511464 0.736465 -0.460816 0.331 Uiso 1 1 calc GR . . . . C687 C 0.9057(12) -0.1593(10) -0.6074(9) 0.233(13) Uani 1 1 d D . . . . H687 H 0.931615 -0.183672 -0.605235 0.279 Uiso 1 1 calc R . . . . C688 C 0.9267(12) -0.1134(12) -0.6303(10) 0.270(12) Uani 1 1 d D . . . . H68I H 0.914127 -0.113489 -0.659862 0.405 Uiso 1 1 calc GR . . . . H68J H 0.963030 -0.113647 -0.629346 0.405 Uiso 1 1 calc GR . . . . H68K H 0.915804 -0.085217 -0.615631 0.405 Uiso 1 1 calc GR . . . . O55 O -0.1160(9) 0.5328(9) -0.1601(8) 0.346(12) Uani 1 1 d D . . . . O152 O 0.0817(9) 0.7277(8) -0.2103(7) 0.345(13) Uani 1 1 d D . . . . C178 C 0.4209(8) 0.2507(7) -0.1454(7) 0.196(7) Uiso 1 1 d D . . . . H17A H 0.455220 0.262718 -0.148484 0.235 Uiso 1 1 calc R . . . . H17B H 0.398257 0.272583 -0.160081 0.235 Uiso 1 1 calc R . . . . C781 C 1.1488(7) 0.1991(7) -0.8638(7) 0.151(6) Uani 1 1 d . . . . . O602 O 0.6803(6) -0.0628(5) -0.4773(5) 0.213(5) Uani 1 1 d . U . . . C392 C 0.8310(10) 0.9091(10) -0.0977(9) 0.273(12) Uani 1 1 d D U . . . C464 C -0.0064(11) 0.4337(10) -0.4978(9) 0.254(10) Uiso 1 1 d D . . . . C179 C 0.4150(8) 0.2019(7) -0.1677(6) 0.196(7) Uiso 1 1 d D . . . . N183 N 0.4040(6) 0.3348(6) -0.0770(6) 0.184(6) Uani 1 1 d D . . . . H183 H 0.376059 0.333219 -0.092351 0.220 Uiso 1 1 calc R . . . . C481 C 0.4588(12) 0.6240(11) -0.3690(11) 0.302(14) Uiso 1 1 d D . . . . H48G H 0.482050 0.601949 -0.380628 0.452 Uiso 1 1 calc GR . . . . H48H H 0.474929 0.641190 -0.344778 0.452 Uiso 1 1 calc GR . . . . H48I H 0.448616 0.646273 -0.390801 0.452 Uiso 1 1 calc GR . . . . N691 N 0.8432(9) -0.1542(8) -0.5470(8) 0.224(7) Uani 1 1 d D U . . . H691 H 0.820207 -0.168017 -0.563733 0.268 Uiso 1 1 calc R . . E . O427 O 0.2348(8) 0.2516(8) -0.2944(7) 0.271(8) Uani 1 1 d . . . . . C738 C 0.7903(7) 0.0782(7) -0.5871(5) 0.120(4) Uani 1 1 d . . . . . O793 O 1.0017(6) 0.0121(6) -0.8368(5) 0.225(5) Uiso 1 1 d . . . . . O54 O -0.1689(8) 0.4605(7) -0.1221(7) 0.296(9) Uani 1 1 d D . . . . C80 C 0.1245(8) 0.5128(7) 0.3882(7) 0.199(7) Uiso 1 1 d D . . . . H80A H 0.109598 0.493138 0.364660 0.238 Uiso 1 1 calc R . . . . H80B H 0.160646 0.515209 0.384135 0.238 Uiso 1 1 calc R . . . . O677 O 0.7466(6) -0.1905(5) -0.5954(7) 0.230(6) Uani 1 1 d . . . . . C278 C 0.6529(12) 0.8028(18) -0.3788(14) 0.37(3) Uani 1 1 d D U . . . O280 O 0.7165(14) 0.7596(11) -0.3337(10) 0.335(15) Uani 1 1 d . . . . . C279 C 0.6733(14) 0.7697(11) -0.3377(12) 0.227(9) Uani 1 1 d . U . . . C181 C 0.4344(12) 0.2958(8) -0.0719(9) 0.197(9) Uani 1 1 d D . . . . C164 C 0.1375(13) 0.3430(10) -0.1162(11) 0.223(11) Uani 1 1 d . . . . . C601 C 0.7044(9) -0.0292(8) -0.5044(7) 0.206(8) Uani 1 1 d D U . . . O690 O 0.9239(11) -0.1188(9) -0.5428(8) 0.308(10) Uani 1 1 d D . . . . C258 C 0.3147(7) 0.7892(7) -0.1851(7) 0.167(6) Uani 1 1 d . . . . . H25A H 0.338710 0.815504 -0.188932 0.201 Uiso 1 1 calc R . . . . H25B H 0.280907 0.801582 -0.188844 0.201 Uiso 1 1 calc R . . . . C676 C 0.7338(9) -0.1894(7) -0.6390(9) 0.185(7) Uani 1 1 d . . . . . O653 O 0.5500(8) 0.2636(5) -0.7261(6) 0.275(5) Uani 1 1 d D . . . . C167 C 0.2416(8) 0.3278(7) -0.1117(8) 0.175(7) Uani 1 1 d . . . . . H167 H 0.233370 0.303205 -0.134052 0.210 Uiso 1 1 calc R . . . . C428 C 0.1610(9) 0.3101(12) -0.4788(9) 0.191(8) Uani 1 1 d . . . . . C86 C 0.1127(6) 0.5687(6) 0.2319(7) 0.157(5) Uani 1 1 d D . . . . H86A H 0.079582 0.577982 0.221728 0.235 Uiso 1 1 calc GR . . . . H86B H 0.111857 0.535272 0.238614 0.235 Uiso 1 1 calc GR . . . . H86C H 0.136380 0.574432 0.209865 0.235 Uiso 1 1 calc GR . . . . C81 C 0.1168(13) 0.4874(11) 0.4292(9) 0.280 Uiso 1 1 d D . . . . C381 C 0.8721(9) 1.1094(8) 0.1077(8) 0.220(8) Uiso 1 1 d D . . . . C382 C 0.8716(13) 1.1101(11) 0.1574(9) 0.285(13) Uiso 1 1 d D . . . . H38F H 0.839182 1.098625 0.166201 0.428 Uiso 1 1 calc GR . . . . H38G H 0.877695 1.142258 0.168126 0.428 Uiso 1 1 calc GR . . . . H38H H 0.897530 1.089854 0.168875 0.428 Uiso 1 1 calc GR . . . . O797 O 1.1049(10) 0.0052(8) -0.9119(8) 0.305(9) Uiso 1 1 d . . . . . O798 O 1.0532(8) 0.0153(7) -0.9760(8) 0.278(8) Uiso 1 1 d D . . . . C796 C 1.0651(15) 0.0187(10) -0.9342(11) 0.291(14) Uiso 1 1 d D . . . . C177 C 0.4099(12) 0.2506(9) -0.0980(7) 0.204(8) Uani 1 1 d . . . . . H177 H 0.427243 0.222823 -0.086216 0.245 Uiso 1 1 calc R . . . . O154 O 0.0348(7) 0.7798(7) -0.1529(6) 0.288(9) Uani 1 1 d D . . . . O126 O 0.1635(8) 0.5224(8) -0.2295(6) 0.317(10) Uani 1 1 d D . . . . C689 C 0.8894(11) -0.1439(9) -0.5612(12) 0.32(3) Uani 1 1 d D . . . . 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 S791 0.126(3) 0.136(3) 0.168(3) -0.012(2) 0.019(2) 0.006(2) S289 0.128(3) 0.143(3) 0.155(3) 0.006(2) 0.000(2) 0.007(2) S193 0.133(3) 0.139(3) 0.159(3) 0.005(2) 0.026(2) 0.012(2) S597 0.135(3) 0.137(3) 0.153(3) 0.007(2) -0.008(2) 0.031(2) S493 0.172(3) 0.122(2) 0.166(3) 0.003(2) -0.045(3) 0.019(2) S95 0.120(3) 0.148(3) 0.176(3) 0.001(3) -0.005(2) 0.027(2) S524 0.234(6) 0.115(3) 0.140(4) 0.020(3) 0.016(4) 0.003(3) S224 0.171(4) 0.124(3) 0.182(5) 0.029(3) -0.016(4) -0.009(3) S723 0.166(5) 0.118(3) 0.241(6) 0.019(3) 0.012(4) 0.029(3) S324 0.172(5) 0.191(5) 0.184(5) -0.035(4) 0.019(4) 0.011(4) S551 0.194(6) 0.187(5) 0.207(5) -0.083(4) 0.005(5) 0.002(4) S251 0.200(6) 0.184(5) 0.196(5) -0.074(4) 0.005(4) 0.019(4) S351 0.188(6) 0.174(4) 0.215(6) 0.066(4) -0.016(5) 0.010(4) S25 0.168(5) 0.147(4) 0.287(8) 0.022(4) -0.040(5) 0.018(3) S694 0.284(8) 0.197(5) 0.187(5) 0.016(4) 0.019(5) 0.061(5) S624 0.210(6) 0.199(5) 0.139(4) -0.019(3) 0.018(4) 0.018(4) N513 0.082(6) 0.171(10) 0.069(6) 0.026(6) 0.000(4) 0.032(5) O639 0.105(6) 0.140(7) 0.124(6) -0.007(6) 0.006(5) 0.040(5) S651 0.375(12) 0.170(5) 0.231(7) 0.070(5) -0.027(7) -0.006(5) N210 0.088(6) 0.112(9) 0.106(8) 0.006(6) -0.019(5) 0.006(5) O212 0.112(6) 0.153(7) 0.114(7) -0.015(6) -0.013(5) 0.018(5) O612 0.098(6) 0.128(7) 0.159(8) -0.027(6) 0.002(5) 0.007(5) O512 0.104(6) 0.133(6) 0.135(8) 0.025(6) 0.013(5) 0.030(4) N640 0.059(6) 0.171(10) 0.091(7) 0.024(6) 0.003(4) 0.005(5) C514 0.068(7) 0.109(8) 0.087(8) 0.030(7) -0.007(5) -0.006(5) C515 0.074(7) 0.172(13) 0.116(9) -0.027(10) -0.016(6) 0.044(7) C516 0.126(10) 0.085(8) 0.174(14) -0.005(8) 0.009(9) 0.011(7) C517 0.135(11) 0.130(10) 0.132(11) 0.027(9) -0.001(8) 0.040(8) C518 0.140(10) 0.083(7) 0.127(10) 0.039(7) 0.024(7) 0.035(6) C519 0.085(8) 0.145(12) 0.148(13) 0.039(10) -0.008(7) 0.017(7) N520 0.061(5) 0.095(6) 0.119(7) -0.011(5) -0.010(5) 0.006(4) C521 0.081(8) 0.162(14) 0.116(11) 0.031(10) -0.012(7) 0.014(7) C522 0.120(10) 0.120(10) 0.145(12) 0.051(9) 0.027(8) 0.014(7) C523 0.157(13) 0.142(12) 0.149(13) 0.018(10) 0.033(10) 0.021(9) C205 0.095(9) 0.118(12) 0.146(13) 0.029(11) -0.006(8) 0.009(7) N510 0.078(6) 0.125(8) 0.152(10) 0.036(7) 0.004(6) 0.035(5) C509 0.127(10) 0.142(12) 0.074(8) 0.001(9) -0.012(6) 0.034(7) C508 0.126(10) 0.143(11) 0.123(11) 0.023(9) -0.002(7) 0.034(8) C507 0.172(14) 0.171(17) 0.196(18) 0.093(14) -0.083(13) -0.013(11) C506 0.116(10) 0.121(9) 0.169(13) 0.074(11) -0.026(9) 0.020(7) C505 0.079(8) 0.109(9) 0.169(14) 0.014(10) -0.026(7) 0.036(6) N230 0.132(8) 0.082(6) 0.147(9) 0.008(7) -0.036(7) -0.038(6) N213 0.088(6) 0.112(7) 0.098(7) -0.002(6) 0.013(5) 0.002(5) N610 0.063(6) 0.191(13) 0.109(9) 0.002(8) 0.007(5) 0.004(6) N354 0.111(8) 0.131(10) 0.125(10) -0.003(8) -0.004(6) 0.010(6) N613 0.060(6) 0.114(7) 0.183(13) -0.002(8) 0.035(6) 0.011(5) O660 0.135(7) 0.146(7) 0.110(7) 0.002(5) -0.004(5) 0.017(5) C722 0.125(11) 0.079(8) 0.188(15) 0.002(9) -0.040(10) -0.006(7) N740 0.081(6) 0.129(9) 0.127(9) -0.014(7) 0.023(5) 0.013(6) O758 0.155(9) 0.131(8) 0.216(11) -0.009(7) -0.024(7) 0.022(6) N713 0.130(9) 0.100(7) 0.125(9) 0.005(7) -0.023(6) 0.002(6) O729 0.131(8) 0.142(7) 0.137(7) 0.016(6) 0.034(6) 0.015(5) C209 0.101(10) 0.148(14) 0.134(13) 0.040(13) -0.024(8) -0.010(7) O539 0.090(5) 0.138(6) 0.153(7) 0.031(6) -0.046(5) 0.016(4) N503 0.078(6) 0.126(7) 0.108(7) -0.013(6) -0.031(5) 0.005(5) O529 0.143(7) 0.116(6) 0.124(7) 0.017(5) -0.012(6) 0.010(4) N337 0.074(6) 0.165(10) 0.167(10) -0.022(9) -0.039(7) 0.009(6) C609 0.078(6) 0.182(11) 0.162(13) 0.000(10) -0.003(6) 0.003(6) C636 0.063(8) 0.188(15) 0.116(10) 0.052(11) -0.003(6) -0.019(7) C635 0.108(10) 0.161(14) 0.139(13) 0.024(10) -0.011(8) 0.006(8) C634 0.085(8) 0.130(11) 0.152(12) 0.017(10) 0.004(7) 0.002(7) C633 0.162(13) 0.092(9) 0.199(17) -0.010(12) -0.079(13) -0.001(8) C632 0.104(9) 0.109(11) 0.122(11) -0.006(9) -0.011(7) 0.004(7) N637 0.097(7) 0.144(10) 0.118(8) -0.007(7) 0.004(6) 0.011(6) N530 0.108(8) 0.144(9) 0.138(8) 0.033(8) 0.018(6) 0.035(6) N410 0.063(6) 0.142(9) 0.187(13) -0.036(9) -0.021(7) -0.003(5) C409 0.063(9) 0.201(19) 0.27(3) -0.09(2) -0.030(12) -0.001(9) C408 0.133(8) 0.183(10) 0.169(10) -0.083(11) -0.061(9) 0.020(7) C407 0.133(8) 0.183(10) 0.169(10) -0.083(11) -0.061(9) 0.020(7) C406 0.156(13) 0.153(12) 0.234(19) -0.080(15) -0.091(13) 0.031(10) C405 0.107(10) 0.138(13) 0.151(13) -0.049(12) -0.052(9) 0.050(9) O71 0.165(8) 0.144(7) 0.232(11) -0.048(7) -0.099(8) 0.057(6) O339 0.087(6) 0.144(8) 0.158(9) -0.010(6) -0.011(5) -0.031(5) O229 0.128(7) 0.118(6) 0.140(8) 0.001(5) 0.023(5) 0.006(4) C638 0.081(8) 0.103(10) 0.200(19) -0.019(12) -0.023(9) 0.049(7) N340 0.091(7) 0.149(10) 0.170(12) 0.005(9) -0.047(7) 0.005(6) N585 0.137(9) 0.169(9) 0.092(7) -0.002(6) 0.002(7) 0.041(7) O527 0.288(16) 0.128(7) 0.158(9) 0.016(6) -0.008(9) 0.087(9) N719 0.102(7) 0.109(8) 0.123(9) -0.011(7) 0.000(6) 0.004(5) O629 0.114(7) 0.133(8) 0.199(9) -0.041(7) 0.002(6) 0.019(5) C208 0.075(8) 0.121(11) 0.131(11) 0.009(9) -0.010(6) -0.016(6) O570 0.199(11) 0.182(9) 0.148(8) 0.007(7) -0.004(7) 0.004(8) C400 0.119(10) 0.146(10) 0.165(12) -0.043(9) -0.004(9) -0.012(8) O572 0.196(10) 0.130(7) 0.107(7) 0.022(5) 0.009(6) 0.005(6) N68 0.197(15) 0.115(8) 0.147(10) 0.026(7) 0.003(10) 0.057(9) O312 0.100(6) 0.178(9) 0.148(7) -0.017(7) -0.010(5) 0.017(5) O094 0.131(7) 0.175(9) 0.145(8) -0.015(7) 0.006(6) 0.000(6) N537 0.122(8) 0.120(7) 0.138(9) 0.005(7) 0.010(7) 0.034(6) C536 0.105(9) 0.101(9) 0.188(15) 0.027(10) -0.033(9) 0.010(7) C535 0.097(9) 0.132(12) 0.151(12) 0.015(9) 0.019(8) 0.033(8) C534 0.116(11) 0.130(11) 0.24(2) -0.001(14) 0.003(12) 0.034(9) C533 0.080(7) 0.121(9) 0.133(9) -0.005(8) 0.018(7) 0.020(6) C532 0.119(10) 0.116(10) 0.139(12) -0.007(9) 0.040(9) 0.014(8) O098 0.181(9) 0.133(7) 0.126(7) 0.009(6) -0.009(6) 0.018(6) C641 0.098(9) 0.137(11) 0.121(11) 0.021(10) -0.006(7) 0.008(7) C642 0.092(9) 0.140(11) 0.155(12) -0.003(11) 0.002(7) 0.004(7) C643 0.091(8) 0.129(11) 0.159(13) 0.005(9) 0.000(8) -0.005(7) C644 0.129(11) 0.140(11) 0.143(13) 0.011(10) -0.001(9) 0.018(8) C645 0.121(10) 0.147(12) 0.123(11) -0.005(10) 0.014(8) 0.026(8) C646 0.121(11) 0.130(11) 0.141(13) 0.023(10) 0.006(8) 0.020(8) N647 0.095(7) 0.132(8) 0.141(9) 0.014(7) 0.002(6) 0.005(6) C648 0.115(10) 0.137(12) 0.127(12) 0.013(11) -0.005(8) 0.004(8) C649 0.104(9) 0.186(14) 0.118(10) 0.044(11) -0.001(7) 0.014(9) C650 0.112(10) 0.116(9) 0.151(13) -0.003(9) 0.008(8) -0.002(7) C721 0.082(9) 0.145(14) 0.187(15) 0.036(12) 0.019(8) 0.010(8) C504 0.150(11) 0.079(6) 0.095(8) -0.009(6) -0.016(7) 0.023(6) O61 0.101(6) 0.169(9) 0.192(10) -0.018(8) -0.017(6) 0.020(6) N703 0.081(7) 0.097(6) 0.205(11) 0.008(7) -0.034(7) 0.009(6) C201 0.083(9) 0.075(8) 0.192(13) 0.019(9) 0.027(8) 0.001(6) O225 0.212(10) 0.097(6) 0.164(8) -0.011(6) -0.010(7) 0.019(6) N730 0.082(6) 0.171(11) 0.119(8) -0.011(8) -0.013(6) 0.019(7) C223 0.111(9) 0.135(10) 0.128(11) -0.043(9) -0.020(8) -0.004(7) C222 0.119(7) 0.161(9) 0.140(8) 0.054(7) 0.027(6) 0.036(6) C221 0.119(7) 0.161(9) 0.140(8) 0.054(7) 0.027(6) 0.036(6) N220 0.054(5) 0.104(6) 0.165(9) 0.029(6) 0.011(5) -0.001(4) C219 0.082(7) 0.075(7) 0.157(12) -0.004(8) -0.008(7) -0.005(5) C218 0.130(10) 0.127(10) 0.089(9) -0.024(7) 0.014(7) 0.002(7) C217 0.138(11) 0.145(11) 0.118(11) 0.041(9) -0.005(8) -0.016(8) C216 0.131(10) 0.072(7) 0.178(14) -0.010(8) -0.005(9) -0.005(6) C215 0.104(9) 0.150(12) 0.136(11) -0.024(10) -0.011(8) 0.016(8) C214 0.092(8) 0.137(11) 0.096(9) 0.032(8) 0.001(6) 0.027(7) O762 0.127(8) 0.110(6) 0.210(11) -0.008(7) 0.006(6) 0.014(5) N361 0.142(11) 0.166(10) 0.183(12) 0.021(9) 0.019(9) -0.010(8) N630 0.119(9) 0.134(9) 0.166(11) -0.003(9) 0.026(8) 0.002(7) C206 0.076(8) 0.092(8) 0.190(16) 0.018(11) -0.022(8) -0.001(5) N261 0.202(15) 0.182(13) 0.160(15) 0.025(13) -0.009(12) 0.022(10) O666 0.164(9) 0.136(7) 0.166(8) 0.012(6) 0.035(7) 0.019(6) N4 0.113(9) 0.157(10) 0.171(11) -0.022(9) -0.044(8) 0.027(7) O402 0.231(12) 0.159(9) 0.167(10) -0.018(8) -0.092(9) 0.033(8) C615 0.150(13) 0.234(18) 0.071(10) 0.010(11) 0.027(8) 0.069(12) C207 0.075(8) 0.147(14) 0.132(13) 0.007(10) -0.018(7) 0.012(7) N540 0.128(8) 0.097(7) 0.165(10) -0.019(7) -0.022(7) 0.034(6) N747 0.065(5) 0.178(8) 0.135(7) -0.012(6) -0.015(5) 0.039(6) C755 0.151(9) 0.178(9) 0.178(10) -0.016(7) -0.046(9) 0.044(8) C756 0.151(9) 0.178(9) 0.178(10) -0.016(7) -0.046(9) 0.044(8) C750 0.083(8) 0.185(10) 0.153(10) -0.028(8) -0.002(7) 0.044(8) C745 0.085(8) 0.201(10) 0.159(10) -0.008(8) 0.001(9) 0.036(9) C746 0.068(7) 0.169(9) 0.126(8) -0.018(7) 0.007(7) 0.024(7) C741 0.074(8) 0.163(9) 0.153(11) 0.006(9) 0.024(8) -0.015(7) C742 0.048(7) 0.233(14) 0.134(9) 0.009(8) 0.025(7) -0.007(7) C743 0.084(9) 0.273(15) 0.116(9) 0.028(10) -0.005(8) -0.023(11) C744 0.077(9) 0.274(15) 0.149(11) 0.015(11) 0.009(8) -0.022(11) O525 0.262(14) 0.155(8) 0.151(9) 0.034(7) 0.035(9) -0.027(9) O787 0.129(8) 0.190(10) 0.186(10) -0.027(8) -0.004(7) 0.039(7) N567 0.131(10) 0.191(11) 0.121(8) 0.014(7) 0.029(7) 0.050(9) O739 0.100(6) 0.158(7) 0.149(8) 0.006(6) 0.039(5) 0.003(5) N759 0.097(8) 0.136(10) 0.185(13) -0.026(11) -0.010(8) 0.031(6) C605 0.103(10) 0.180(15) 0.122(13) -0.046(13) 0.017(8) 0.010(8) C511 0.052(6) 0.139(11) 0.113(12) -0.020(10) -0.012(6) 0.008(6) C611 0.075(8) 0.114(11) 0.129(11) -0.016(11) 0.022(6) 0.004(7) C569 0.162(13) 0.181(12) 0.122(10) 0.038(9) 0.013(9) 0.091(11) O702 0.294(16) 0.123(7) 0.186(10) -0.024(6) 0.039(9) -0.036(8) C228 0.127(11) 0.107(11) 0.166(16) -0.022(11) 0.013(10) 0.013(8) O502 0.186(10) 0.163(8) 0.190(10) -0.064(8) -0.035(8) 0.061(8) C404 0.127(11) 0.160(12) 0.118(10) -0.011(9) -0.019(8) 0.065(10) O227 0.285(17) 0.122(7) 0.146(8) 0.040(6) 0.009(9) 0.011(8) N403 0.087(6) 0.141(10) 0.138(8) -0.035(7) -0.053(6) 0.020(6) O471 0.179(11) 0.166(9) 0.165(11) -0.018(8) -0.015(8) 0.017(8) C714 0.050(7) 0.192(16) 0.120(11) -0.032(13) 0.000(6) 0.017(7) C727 0.081(8) 0.096(11) 0.138(14) -0.003(9) -0.009(7) 0.004(6) C718 0.154(14) 0.108(12) 0.201(19) 0.000(13) 0.007(11) 0.033(9) C717 0.185(15) 0.109(11) 0.204(17) -0.041(13) -0.057(13) 0.052(10) C716 0.106(11) 0.20(2) 0.28(3) -0.065(19) -0.038(14) 0.011(11) C715 0.132(12) 0.132(11) 0.156(14) 0.019(11) 0.000(9) -0.009(9) N657 0.123(8) 0.128(9) 0.104(8) -0.001(8) 0.002(6) -0.007(6) C531 0.106(8) 0.139(9) 0.110(8) -0.027(8) 0.016(7) 0.059(8) O329 0.140(8) 0.136(9) 0.208(10) 0.005(7) -0.025(7) -0.002(6) C586 0.073(8) 0.193(14) 0.141(12) 0.065(10) 0.019(7) 0.011(8) O187 0.182(11) 0.163(9) 0.234(14) 0.004(9) 0.033(10) 0.019(8) O526 0.39(2) 0.110(6) 0.136(9) 0.035(6) 0.023(10) -0.037(8) C204 0.077(8) 0.090(7) 0.165(13) 0.017(8) 0.005(7) 0.022(5) O202 0.215(11) 0.111(7) 0.154(8) -0.003(6) 0.044(7) -0.011(7) N590 0.145(9) 0.194(12) 0.095(7) -0.028(7) 0.018(6) 0.073(8) C336 0.080(9) 0.213(19) 0.138(13) 0.019(13) -0.048(8) 0.035(10) N774 0.129(10) 0.192(14) 0.137(12) 0.005(10) 0.031(8) -0.010(8) N763 0.116(9) 0.140(9) 0.135(11) -0.013(9) -0.018(9) 0.025(7) O30 0.094(6) 0.165(8) 0.196(11) -0.004(8) -0.029(7) 0.012(5) C583 0.102(11) 0.201(17) 0.146(18) -0.060(14) -0.001(12) 0.027(11) C659 0.157(13) 0.183(16) 0.071(10) -0.014(11) 0.010(8) -0.029(10) N769 0.099(9) 0.134(7) 0.117(8) 0.011(6) 0.009(7) 0.005(7) C728 0.089(9) 0.086(9) 0.22(2) 0.026(13) 0.023(11) 0.005(7) N31 0.088(7) 0.193(10) 0.130(9) 0.000(9) 0.006(6) 0.055(7) O726 0.145(9) 0.122(7) 0.327(16) -0.006(8) -0.007(10) -0.025(6) C628 0.119(12) 0.099(11) 0.25(2) -0.001(14) 0.072(13) -0.005(8) O366 0.155(10) 0.211(11) 0.214(12) 0.034(10) 0.011(9) 0.002(8) N467 0.184(16) 0.189(13) 0.181(13) 0.005(10) -0.012(12) 0.003(12) O589 0.147(8) 0.195(9) 0.142(8) 0.028(8) -0.029(7) 0.027(7) O208 0.182(11) 0.168(9) 0.175(10) -0.007(7) -0.006(8) -0.008(8) C614 0.126(11) 0.217(17) 0.033(8) 0.001(9) 0.013(6) 0.005(10) C588 0.177(15) 0.123(11) 0.096(10) 0.033(9) -0.027(10) 0.011(10) N783 0.106(9) 0.186(12) 0.231(19) -0.082(14) 0.004(13) -0.024(8) N413 0.079(7) 0.142(10) 0.199(13) -0.011(10) -0.021(7) 0.005(6) O439 0.079(6) 0.209(10) 0.193(10) -0.041(9) 0.022(6) -0.025(6) O370 0.219(12) 0.257(12) 0.115(7) 0.017(7) 0.018(7) 0.062(11) O96 0.160(9) 0.147(8) 0.162(9) -0.002(7) -0.004(7) 0.012(7) C576 0.146(15) 0.113(11) 0.091(8) 0.015(8) 0.001(8) 0.009(11) C69 0.101(10) 0.146(11) 0.179(13) 0.007(11) -0.002(10) -0.005(9) N14 0.154(11) 0.159(12) 0.158(12) 0.014(10) 0.024(8) 0.003(8) C623 0.121(11) 0.169(13) 0.128(12) -0.048(12) -0.023(9) 0.024(9) C618 0.102(9) 0.148(13) 0.123(13) -0.013(11) -0.022(8) 0.017(8) C619 0.075(8) 0.194(17) 0.101(12) -0.037(11) 0.012(7) 0.035(9) N620 0.093(7) 0.131(8) 0.129(8) -0.009(8) 0.000(6) 0.033(6) C621 0.120(11) 0.136(13) 0.171(16) -0.018(13) -0.045(11) 0.036(10) C622 0.112(10) 0.186(15) 0.108(11) -0.058(10) 0.017(8) 0.006(9) O327 0.155(9) 0.240(12) 0.246(13) -0.095(10) -0.092(9) 0.053(8) O412 0.077(6) 0.190(10) 0.185(9) -0.023(8) -0.003(5) 0.016(6) N661 0.237(16) 0.145(10) 0.136(10) -0.015(8) 0.043(10) 0.020(10) O552 0.105(7) 0.249(12) 0.225(11) -0.074(9) -0.067(8) 0.014(7) N378 0.140(11) 0.129(8) 0.151(12) 0.044(8) 0.029(8) 0.001(7) N578 0.126(11) 0.189(14) 0.099(8) 0.015(8) -0.018(7) 0.018(9) O625 0.219(8) 0.246(8) 0.141(5) -0.027(5) 0.034(5) -0.006(6) C720 0.101(10) 0.108(11) 0.200(18) 0.003(13) 0.059(10) 0.000(8) C574 0.165(18) 0.166(14) 0.130(14) -0.003(10) 0.027(11) 0.017(14) O656 0.131(7) 0.178(8) 0.095(6) 0.021(6) -0.002(5) 0.011(5) N485 0.165(10) 0.080(7) 0.199(12) -0.007(8) -0.055(9) -0.002(8) C528 0.122(10) 0.115(10) 0.116(12) -0.008(9) -0.019(8) 0.013(7) O88 0.196(14) 0.204(13) 0.197(12) -0.001(10) 0.002(10) 0.034(10) C211 0.084(8) 0.105(11) 0.145(15) 0.010(10) -0.011(8) 0.021(6) C500 0.149(12) 0.140(11) 0.160(12) -0.040(9) 0.000(10) 0.034(9) N103 0.130(9) 0.144(8) 0.158(9) -0.009(7) 0.043(7) -0.023(6) O372 0.142(9) 0.185(10) 0.244(13) 0.078(10) -0.068(8) -0.001(7) C571 0.081(9) 0.132(10) 0.119(13) 0.026(9) -0.003(8) -0.005(7) C790 0.096(10) 0.184(13) 0.206(16) -0.033(11) 0.058(10) -0.006(9) C319 0.077(8) 0.120(12) 0.166(15) -0.021(12) -0.020(8) 0.042(7) N320 0.067(6) 0.157(10) 0.247(16) -0.092(12) -0.017(8) 0.015(7) C321 0.091(9) 0.188(17) 0.163(15) -0.003(13) -0.051(9) -0.002(9) C322 0.117(11) 0.220(18) 0.124(12) -0.015(13) -0.016(9) 0.040(10) C323 0.072(7) 0.115(9) 0.173(14) -0.014(10) 0.014(7) 0.027(6) C318 0.080(9) 0.183(19) 0.172(17) 0.004(15) 0.016(9) 0.015(10) N203 0.132(10) 0.120(8) 0.192(11) 0.048(8) -0.014(7) 0.000(6) O577 0.149(9) 0.179(9) 0.123(7) 0.007(6) 0.018(6) 0.020(7) O226 0.373(19) 0.099(6) 0.161(9) 0.011(6) -0.064(11) 0.017(8) C231 0.097(10) 0.221(18) 0.128(11) 0.055(12) -0.028(8) 0.007(10) C662 0.136(10) 0.144(10) 0.117(9) -0.040(7) 0.001(7) 0.003(8) C136 0.089(12) 0.29(3) 0.153(15) -0.007(18) -0.016(11) -0.069(17) C135 0.119(12) 0.109(11) 0.35(3) -0.034(15) -0.076(17) 0.012(9) C134 0.091(10) 0.186(17) 0.208(16) -0.055(15) -0.015(10) -0.008(10) C133 0.121(11) 0.138(12) 0.171(14) 0.015(12) -0.023(10) 0.020(10) C132 0.130(13) 0.120(12) 0.25(2) -0.030(14) -0.015(13) 0.047(10) N137 0.104(9) 0.202(15) 0.201(14) -0.083(12) 0.010(9) -0.029(9) C606 0.078(6) 0.182(11) 0.162(13) 0.000(10) -0.003(6) 0.003(6) N385 0.122(10) 0.154(11) 0.169(11) 0.013(8) -0.014(8) -0.022(8) O270 0.303(19) 0.132(8) 0.179(11) -0.010(7) 0.071(11) -0.023(9) N788 0.145(11) 0.154(9) 0.142(9) 0.002(7) 0.021(8) -0.053(8) C655 0.136(12) 0.138(14) 0.153(17) 0.010(13) -0.009(11) 0.021(10) N58 0.118(9) 0.179(12) 0.170(13) -0.022(13) -0.052(8) 0.022(8) C775 0.23(3) 0.208(18) 0.104(12) 0.012(12) 0.051(12) 0.059(16) N140 0.092(10) 0.30(2) 0.149(13) -0.010(14) 0.024(9) -0.026(10) O725 0.256(14) 0.138(7) 0.159(10) 0.041(7) 0.029(8) 0.018(7) N477 0.153(13) 0.159(10) 0.146(12) 0.007(8) -0.001(10) 0.008(9) O13 0.143(9) 0.179(10) 0.186(12) 0.005(9) 0.003(9) 0.011(7) N440 0.108(8) 0.126(9) 0.165(12) -0.027(8) 0.010(7) 0.012(6) O102 0.244(13) 0.161(9) 0.172(10) -0.024(7) 0.055(9) -0.031(8) C486 0.171(15) 0.141(15) 0.156(15) -0.019(11) -0.007(11) 0.040(11) N267 0.28(2) 0.087(7) 0.135(10) 0.017(7) 0.013(14) 0.026(11) O139 0.097(7) 0.219(11) 0.204(11) -0.035(9) -0.035(6) 0.052(7) N367 0.152(11) 0.138(9) 0.156(10) -0.008(8) -0.012(9) 0.023(8) O160 0.154(9) 0.209(10) 0.187(11) -0.022(9) 0.018(9) 0.013(7) C568 0.143(14) 0.147(11) 0.162(13) 0.057(11) 0.074(11) 0.052(11) C608 0.128(11) 0.153(11) 0.156(15) -0.083(12) 0.014(9) -0.002(8) N490 0.153(11) 0.149(9) 0.128(9) -0.003(7) -0.010(8) 0.009(8) N110 0.128(9) 0.138(8) 0.157(9) -0.007(7) -0.002(7) 0.008(6) C109 0.112(11) 0.165(12) 0.157(13) 0.022(9) 0.023(10) 0.023(9) C108 0.200(18) 0.172(13) 0.209(14) 0.008(11) 0.037(15) 0.017(13) C107 0.158(13) 0.151(10) 0.190(13) -0.016(10) 0.050(12) 0.012(10) C106 0.187(16) 0.160(11) 0.191(15) -0.013(9) 0.034(12) 0.004(12) C105 0.139(12) 0.135(11) 0.175(11) 0.002(9) 0.006(10) -0.012(9) O556 0.186(11) 0.186(11) 0.164(9) 0.038(8) -0.013(7) -0.037(8) N373 0.129(11) 0.231(17) 0.106(9) 0.041(10) -0.026(8) -0.043(11) C315 0.065(8) 0.122(11) 0.34(3) -0.020(17) 0.067(13) 0.000(8) C320 0.22(2) 0.145(12) 0.168(15) -0.013(11) -0.012(14) 0.005(14) N573 0.112(9) 0.143(9) 0.141(12) 0.031(7) 0.023(8) 0.005(7) N330 0.106(8) 0.167(11) 0.121(8) 0.006(8) -0.041(7) -0.004(7) C665 0.105(11) 0.195(15) 0.195(15) 0.073(12) 0.014(9) -0.028(9) C42 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C43 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C44 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C45 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C46 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C47 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) N48 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C49 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C50 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) C51 0.151(4) 0.199(5) 0.163(5) 0.002(4) 0.001(4) 0.003(4) O313 0.155(8) 0.179(9) 0.184(9) 0.016(7) 0.005(7) 0.072(8) C184 0.139(15) 0.181(19) 0.21(2) 0.016(17) 0.039(14) -0.003(12) C374 0.119(12) 0.199(14) 0.096(11) 0.001(10) -0.057(11) -0.026(10) O772 0.153(10) 0.150(7) 0.198(10) -0.023(6) 0.049(8) -0.004(6) C587 0.159(13) 0.140(10) 0.108(9) 0.004(7) 0.010(9) 0.018(8) O171 0.160(9) 0.134(7) 0.169(9) -0.020(7) 0.021(8) 0.002(6) C701 0.114(10) 0.101(9) 0.161(12) -0.018(8) -0.042(7) 0.012(7) O554 0.153(10) 0.226(11) 0.167(9) -0.021(8) 0.021(7) 0.045(8) C94 0.147(12) 0.144(11) 0.152(12) -0.052(9) -0.041(10) 0.010(9) C401 0.152(12) 0.095(9) 0.128(12) -0.026(9) -0.031(10) 0.012(9) O353 0.233(14) 0.234(13) 0.195(13) 0.076(11) 0.005(11) 0.059(10) C579 0.148(14) 0.224(17) 0.091(10) 0.088(11) -0.017(9) 0.008(12) C314 0.069(8) 0.116(11) 0.188(17) 0.040(12) -0.018(8) 0.021(6) C591 0.205(19) 0.147(12) 0.161(14) 0.026(10) -0.008(12) 0.052(12) N188 0.165(13) 0.123(9) 0.190(14) 0.025(9) 0.039(10) -0.005(8) C104 0.115(12) 0.194(16) 0.33(3) -0.117(18) 0.047(14) 0.002(11) C731 0.133(11) 0.130(10) 0.109(9) 0.009(8) 0.034(8) 0.001(9) C194 0.156(15) 0.178(13) 0.209(17) 0.022(12) 0.083(12) 0.026(11) C764 0.091(11) 0.200(15) 0.155(14) 0.080(14) 0.011(9) 0.042(9) C259 0.176(17) 0.21(2) 0.16(2) 0.033(19) -0.020(13) 0.013(14) C271 0.209(18) 0.145(13) 0.108(13) -0.016(10) 0.046(11) 0.002(12) N310 0.121(9) 0.219(17) 0.163(13) -0.035(13) 0.008(8) 0.018(9) C309 0.125(11) 0.122(11) 0.138(14) 0.006(12) 0.002(8) 0.008(8) C308 0.107(10) 0.132(13) 0.173(16) 0.014(12) 0.005(9) 0.001(8) C307 0.178(17) 0.24(3) 0.145(18) -0.031(16) -0.010(12) -0.010(14) C306 0.155(14) 0.23(2) 0.130(14) 0.025(17) 0.016(10) 0.029(14) C305 0.158(15) 0.181(18) 0.17(2) -0.046(18) 0.013(13) 0.007(12) O384 0.188(13) 0.154(9) 0.201(11) 0.006(7) -0.002(9) -0.029(8) N62 0.129(10) 0.149(11) 0.195(16) -0.007(13) 0.000(10) 0.014(7) O768 0.170(12) 0.300(17) 0.215(14) -0.019(14) 0.003(10) 0.042(11) N89 0.201(17) 0.153(12) 0.214(15) 0.017(10) -0.025(13) 0.021(11) C32 0.158(14) 0.153(12) 0.178(14) 0.012(11) 0.020(11) 0.038(11) O724 0.164(9) 0.142(7) 0.258(13) 0.038(8) 0.018(8) 0.044(7) C761 0.059(8) 0.186(17) 0.127(13) -0.019(14) 0.029(7) 0.012(8) C789 0.161(15) 0.180(15) 0.184(16) -0.047(13) 0.002(13) 0.049(13) O429 0.180(11) 0.173(10) 0.245(15) -0.044(11) 0.002(9) 0.007(9) O169 0.225(16) 0.265(15) 0.213(13) -0.011(11) 0.028(11) 0.010(12) C600 0.086(8) 0.213(12) 0.050(6) 0.030(6) -0.003(5) -0.042(7) C631 0.130(12) 0.142(11) 0.165(14) 0.003(12) -0.002(10) 0.007(9) C90 0.25(2) 0.124(11) 0.212(18) 0.009(12) 0.004(17) 0.075(13) N779 0.140(13) 0.197(14) 0.123(9) 0.017(9) 0.030(8) 0.030(11) N84 0.157(13) 0.157(11) 0.197(17) -0.005(13) -0.014(14) 0.012(9) O40 0.147(9) 0.211(11) 0.202(11) 0.035(9) -0.082(8) -0.037(7) O489 0.174(11) 0.182(10) 0.186(11) -0.031(8) 0.011(8) -0.003(8) C200 0.131(11) 0.147(11) 0.143(11) -0.033(9) 0.029(8) 0.026(10) N286 0.186(14) 0.166(12) 0.153(11) 0.012(9) 0.009(10) 0.013(10) C455 0.141(14) 0.18(2) 0.156(19) -0.026(16) 0.010(13) 0.007(13) N603 0.137(9) 0.168(9) 0.131(9) 0.003(7) 0.019(7) 0.022(8) C338 0.051(7) 0.166(17) 0.159(17) 0.033(14) -0.015(9) 0.006(8) C444 0.23(2) 0.29(3) 0.155(17) 0.042(19) 0.025(15) 0.01(2) C443 0.177(17) 0.111(11) 0.30(3) 0.016(15) 0.025(16) 0.013(10) C442 0.149(13) 0.158(14) 0.209(18) -0.068(16) -0.026(12) 0.014(11) C441 0.141(14) 0.20(2) 0.176(17) 0.020(17) -0.002(12) -0.004(12) C446 0.147(15) 0.20(2) 0.171(18) -0.007(16) 0.004(12) -0.010(13) C445 0.155(16) 0.174(16) 0.23(2) 0.005(17) 0.036(15) 0.015(13) C450 0.151(17) 0.29(3) 0.23(2) 0.02(2) 0.045(17) 0.012(17) C449 0.25(3) 0.19(2) 0.19(2) -0.048(17) 0.005(16) 0.005(18) C448 0.20(2) 0.20(2) 0.23(3) 0.02(2) 0.027(18) 0.039(16) N447 0.142(11) 0.185(12) 0.178(13) -0.010(11) 0.014(9) 0.002(9) O3 0.114(7) 0.182(9) 0.245(12) -0.024(9) -0.021(7) 0.035(7) C331 0.123(11) 0.131(10) 0.214(17) -0.017(12) -0.028(12) -0.033(9) C386 0.114(12) 0.185(14) 0.162(15) -0.017(13) 0.006(9) 0.017(10) C770 0.122(15) 0.179(16) 0.191(16) 0.054(14) -0.008(13) -0.011(12) O285 0.170(13) 0.265(17) 0.211(14) -0.008(12) 0.015(10) 0.007(11) C658 0.168(16) 0.203(19) 0.155(15) 0.039(16) 0.033(12) 0.028(13) N430 0.128(10) 0.147(10) 0.240(18) -0.031(13) -0.009(11) 0.001(8) C786 0.078(10) 0.195(18) 0.157(14) 0.003(13) 0.020(9) 0.025(11) C56 0.148(14) 0.157(15) 0.156(16) -0.052(13) 0.001(11) -0.016(11) C616 0.145(13) 0.131(12) 0.172(17) 0.046(11) 0.051(10) 0.019(9) C376 0.29(3) 0.203(16) 0.041(9) 0.001(9) 0.023(14) -0.044(16) C596 0.151(12) 0.126(10) 0.210(16) -0.058(10) -0.040(11) 0.068(9) C607 0.078(9) 0.28(2) 0.080(10) -0.044(12) 0.005(6) -0.009(10) N41 0.084(8) 0.257(17) 0.153(11) -0.015(11) -0.005(7) 0.043(9) N166 0.182(16) 0.186(12) 0.179(13) 0.017(9) 0.027(11) 0.004(11) N73 0.173(13) 0.161(12) 0.152(12) 0.000(12) 0.010(11) -0.007(8) C35 0.088(5) 0.189(6) 0.202(7) 0.034(6) -0.017(5) 0.028(4) C34 0.088(5) 0.189(6) 0.202(7) 0.034(6) -0.017(5) 0.028(4) C33 0.091(10) 0.212(16) 0.25(2) 0.074(16) 0.025(11) 0.077(10) N38 0.088(5) 0.189(6) 0.202(7) 0.034(6) -0.017(5) 0.028(4) C37 0.085(9) 0.182(13) 0.202(17) 0.051(12) -0.011(9) 0.015(8) C36 0.088(5) 0.189(6) 0.202(7) 0.034(6) -0.017(5) 0.028(4) O626 0.219(8) 0.246(8) 0.141(5) -0.027(5) 0.034(5) -0.006(6) O254 0.165(11) 0.246(13) 0.278(16) -0.062(11) -0.076(11) -0.032(9) C704 0.117(12) 0.094(8) 0.228(18) -0.009(10) -0.006(11) 0.018(8) C760 0.079(9) 0.173(13) 0.177(16) 0.044(14) -0.003(8) 0.027(8) C488 0.151(16) 0.167(15) 0.143(16) 0.029(12) -0.029(12) -0.027(12) C475 0.17(2) 0.127(11) 0.142(18) 0.015(11) 0.000(16) 0.005(10) O377 0.195(13) 0.253(14) 0.177(14) -0.023(11) -0.005(10) -0.005(10) C15 0.084(9) 0.093(11) 0.26(2) 0.010(12) 0.011(11) 0.009(7) C16 0.067(9) 0.213(19) 0.228(19) 0.046(16) -0.005(9) 0.030(10) C17 0.098(10) 0.115(11) 0.26(2) -0.018(12) -0.019(11) 0.009(8) C18 0.101(12) 0.155(15) 0.37(3) 0.011(18) -0.042(16) 0.029(10) C19 0.058(5) 0.195(12) 0.224(15) -0.027(12) 0.000(8) 0.016(6) C20 0.091(10) 0.127(12) 0.26(2) 0.023(14) -0.041(12) 0.029(8) N21 0.107(8) 0.130(9) 0.190(13) -0.020(9) -0.001(8) 0.032(6) C22 0.101(11) 0.23(2) 0.156(16) 0.059(15) 0.013(10) -0.011(12) C23 0.093(9) 0.190(14) 0.171(14) 0.062(12) 0.014(8) 0.042(9) C24 0.058(5) 0.195(12) 0.224(15) -0.027(12) 0.000(8) 0.016(6) C414 0.126(13) 0.176(16) 0.182(18) 0.015(15) 0.011(11) 0.011(10) C415 0.132(13) 0.175(15) 0.193(18) 0.007(15) 0.012(11) 0.022(10) C416 0.186(19) 0.32(3) 0.140(17) 0.016(18) 0.025(13) -0.020(19) C417 0.20(2) 0.29(3) 0.29(3) -0.11(3) 0.04(2) 0.00(2) C418 0.161(17) 0.24(2) 0.19(2) 0.012(19) 0.046(15) 0.036(17) C419 0.147(13) 0.129(12) 0.168(15) -0.015(12) -0.007(11) 0.007(9) N420 0.139(10) 0.169(11) 0.192(13) -0.013(11) -0.016(9) 0.002(9) C421 0.142(13) 0.19(2) 0.143(17) -0.028(14) 0.007(11) -0.010(12) C422 0.142(14) 0.173(16) 0.181(19) -0.008(14) 0.008(12) -0.013(10) C423 0.146(16) 0.26(2) 0.19(2) -0.01(2) 0.020(13) -0.016(16) C692 0.27(3) 0.202(19) 0.25(2) -0.030(19) 0.03(2) 0.039(17) C469 0.166(16) 0.158(13) 0.175(16) -0.016(13) 0.001(14) 0.031(13) C1 0.093(9) 0.159(11) 0.176(13) -0.003(10) -0.020(8) 0.034(8) C189 0.174(15) 0.156(12) 0.200(17) 0.058(12) 0.063(12) 0.068(11) C379 0.099(12) 0.132(10) 0.176(14) 0.029(9) 0.012(10) -0.034(10) O252 0.264(15) 0.125(8) 0.266(15) -0.058(9) 0.004(11) 0.003(8) C492 0.24(2) 0.148(14) 0.205(18) -0.040(13) -0.122(18) 0.048(15) O484 0.187(13) 0.189(11) 0.216(13) -0.004(9) -0.001(10) 0.004(10) C671 0.26(3) 0.24(2) 0.119(18) 0.004(14) -0.02(2) 0.02(2) N113 0.161(13) 0.185(14) 0.237(17) 0.015(13) 0.013(11) 0.015(10) C269 0.22(2) 0.164(15) 0.191(19) -0.034(14) 0.028(17) -0.018(14) C470 0.174(18) 0.17(2) 0.143(17) 0.007(15) -0.015(13) 0.018(14) C668 0.154(15) 0.21(2) 0.143(14) -0.054(13) 0.012(13) 0.022(14) O57 0.199(12) 0.179(11) 0.186(11) -0.030(9) 0.017(8) 0.015(9) C773 0.128(12) 0.127(11) 0.167(17) 0.024(13) 0.026(11) 0.023(9) O389 0.239(17) 0.226(14) 0.209(14) -0.040(11) 0.033(11) 0.002(12) C29 0.064(9) 0.25(2) 0.087(10) 0.038(12) -0.012(7) -0.023(10) C501 0.135(12) 0.105(10) 0.168(15) -0.001(10) 0.020(12) 0.006(9) C138 0.107(13) 0.145(13) 0.21(2) -0.041(15) -0.073(15) 0.034(11) O553 0.207(13) 0.160(11) 0.35(2) -0.110(12) 0.008(12) -0.022(9) C473 0.159(16) 0.134(12) 0.148(13) -0.009(10) -0.002(12) 0.011(11) N667 0.194(14) 0.158(10) 0.128(9) -0.009(7) 0.024(9) 0.005(9) N272 0.267(18) 0.150(10) 0.143(13) 0.035(9) 0.047(11) 0.066(11) C784 0.123(13) 0.22(2) 0.116(13) -0.037(14) -0.018(10) 0.020(14) O326 0.208(12) 0.234(14) 0.166(10) -0.059(9) 0.023(8) 0.044(10) O27 0.142(9) 0.168(9) 0.333(17) 0.016(10) -0.060(11) -0.006(7) C70 0.150(14) 0.143(12) 0.236(18) -0.033(12) -0.072(15) 0.038(10) C478 0.181(18) 0.135(12) 0.157(14) -0.005(10) 0.000(13) -0.010(11) O778 0.168(10) 0.179(10) 0.191(11) -0.023(8) 0.005(8) -0.005(9) C538 0.136(13) 0.183(18) 0.120(12) -0.022(11) -0.009(10) -0.021(12) C317 0.083(8) 0.148(11) 0.134(11) -0.040(10) 0.016(7) 0.031(7) C617 0.127(11) 0.139(12) 0.143(12) -0.010(11) -0.001(8) -0.008(9) C369 0.126(12) 0.152(12) 0.25(2) 0.014(12) 0.002(13) 0.035(10) C2 0.124(13) 0.140(12) 0.210(19) -0.048(13) -0.011(13) 0.036(10) C5 0.105(10) 0.141(11) 0.27(2) 0.043(13) 0.024(12) 0.053(9) C328 0.131(13) 0.094(11) 0.22(2) 0.023(12) 0.032(13) 0.012(9) C268 0.172(16) 0.129(11) 0.178(16) 0.027(12) 0.030(13) 0.015(11) O654 0.344(14) 0.197(8) 0.284(12) 0.072(8) -0.010(10) 0.002(8) C438 0.126(12) 0.134(13) 0.153(17) -0.010(12) 0.001(11) -0.012(10) O28 0.171(11) 0.270(15) 0.311(18) -0.041(13) -0.047(11) 0.109(11) C288 0.163(15) 0.157(12) 0.164(14) -0.002(10) 0.004(11) 0.022(10) C771 0.104(12) 0.166(13) 0.216(17) -0.022(11) 0.057(13) -0.023(9) C186 0.20(2) 0.153(16) 0.144(17) -0.010(13) 0.028(16) 0.034(16) C287 0.139(13) 0.153(13) 0.134(11) 0.006(10) -0.007(9) -0.001(9) C316 0.107(10) 0.24(2) 0.082(9) 0.006(11) 0.002(7) 0.044(11) C675 0.166(16) 0.203(18) 0.180(16) 0.008(13) 0.025(11) 0.008(13) O584 0.236(15) 0.198(10) 0.120(8) 0.049(7) -0.012(8) 0.072(10) C733 0.112(12) 0.216(17) 0.147(13) 0.072(13) 0.025(9) -0.020(10) C732 0.092(10) 0.110(9) 0.168(16) 0.022(10) -0.031(10) -0.015(7) N737 0.086(7) 0.158(9) 0.106(8) 0.025(7) 0.005(6) 0.024(7) C736 0.032(6) 0.148(11) 0.168(15) 0.010(12) 0.003(8) 0.022(6) C735 0.105(11) 0.202(17) 0.118(12) -0.009(11) 0.017(8) 0.012(11) C734 0.116(12) 0.197(15) 0.187(17) 0.004(15) -0.027(11) -0.035(10) C362 0.092(13) 0.220(19) 0.24(2) 0.015(18) -0.019(12) 0.046(13) O652 0.344(14) 0.197(8) 0.284(12) 0.072(8) -0.010(10) 0.002(8) C700 0.197(14) 0.109(9) 0.219(16) 0.046(10) -0.068(11) -0.018(9) C100 0.26(2) 0.139(11) 0.187(16) 0.024(12) 0.100(15) 0.035(12) C170 0.157(16) 0.16(2) 0.18(2) -0.032(17) 0.034(15) -0.014(13) O77 0.222(14) 0.194(12) 0.205(12) 0.004(10) -0.003(10) 0.007(11) C491 0.150(14) 0.138(11) 0.181(16) -0.004(10) -0.062(13) -0.039(10) C101 0.216(19) 0.133(11) 0.237(18) 0.033(11) 0.137(16) 0.046(11) O627 0.219(8) 0.246(8) 0.141(5) -0.027(5) 0.034(5) -0.006(6) C483 0.20(2) 0.142(17) 0.182(18) 0.004(13) -0.011(15) 0.010(18) C555 0.140(13) 0.095(11) 0.202(19) 0.021(12) 0.027(11) -0.023(8) C371 0.087(13) 0.130(14) 0.33(3) 0.037(19) -0.043(16) 0.021(11) C87 0.19(2) 0.17(2) 0.170(17) 0.006(14) 0.018(15) 0.022(18) N172 0.182(14) 0.209(19) 0.153(13) -0.056(12) 0.062(11) 0.003(13) O129 0.211(13) 0.217(12) 0.265(16) -0.043(11) -0.013(11) 0.027(11) O566 0.174(13) 0.287(15) 0.335(19) 0.176(16) 0.148(13) 0.059(11) N673 0.26(2) 0.169(12) 0.154(15) -0.009(10) 0.027(17) 0.013(13) N390 0.225(14) 0.233(15) 0.157(13) -0.014(9) -0.001(11) 0.022(11) O112 0.147(9) 0.207(12) 0.198(11) 0.006(9) -0.001(7) 0.022(8) N157 0.176(11) 0.193(11) 0.211(12) -0.018(10) 0.003(9) 0.010(10) C767 0.133(16) 0.179(13) 0.139(13) 0.046(11) 0.018(11) 0.004(11) C284 0.140(18) 0.23(3) 0.18(2) -0.04(2) 0.012(15) -0.018(17) C12 0.144(15) 0.171(18) 0.166(19) -0.008(18) 0.003(14) 0.008(11) O352 0.158(11) 0.204(11) 0.280(16) 0.084(11) -0.019(10) 0.009(9) C273 0.25(3) 0.148(13) 0.146(17) 0.020(11) 0.042(17) 0.029(16) C674 0.199(19) 0.160(16) 0.162(17) -0.012(13) 0.024(15) 0.013(15) C262 0.19(2) 0.24(2) 0.175(19) -0.027(18) -0.027(17) 0.027(16) O276 0.235(17) 0.201(13) 0.240(16) -0.010(11) 0.000(13) 0.013(11) O460 0.143(9) 0.211(11) 0.248(15) 0.000(11) 0.013(10) 0.003(8) C168 0.20(2) 0.23(2) 0.23(2) -0.017(18) 0.038(16) 0.031(17) C311 0.163(14) 0.107(11) 0.160(16) 0.024(13) 0.018(10) 0.021(9) C10 0.059(8) 0.204(19) 0.193(18) 0.035(18) -0.003(9) -0.033(9) C9 0.086(9) 0.154(12) 0.158(14) -0.021(12) -0.011(8) 0.025(8) C8 0.107(11) 0.21(2) 0.26(3) 0.031(18) -0.002(13) 0.048(11) C7 0.191(17) 0.186(17) 0.172(16) 0.022(16) -0.055(14) 0.022(12) C6 0.186(16) 0.120(12) 0.177(17) -0.002(13) -0.035(12) 0.025(10) N11 0.063(6) 0.198(15) 0.205(14) 0.013(11) -0.037(8) -0.017(6) C63 0.147(15) 0.181(15) 0.171(17) 0.017(14) -0.020(13) 0.012(11) N281 0.160(14) 0.210(16) 0.25(2) -0.022(16) 0.015(15) -0.008(11) C780 0.102(14) 0.160(13) 0.28(2) 0.053(14) 0.018(14) 0.004(9) O476 0.194(14) 0.172(10) 0.183(13) 0.005(9) 0.001(10) 0.007(8) C575 0.181(15) 0.148(11) 0.177(16) -0.006(10) -0.016(11) 0.015(10) C383 0.139(19) 0.155(18) 0.143(12) -0.009(11) -0.001(11) -0.002(13) C375 0.154(14) 0.147(12) 0.23(2) 0.004(12) -0.024(13) 0.002(9) C487 0.160(13) 0.167(13) 0.141(12) 0.022(10) -0.014(9) 0.025(10) C131 0.117(13) 0.175(15) 0.25(2) -0.060(16) 0.021(13) 0.041(12) O67 0.194(13) 0.189(11) 0.209(13) 0.013(10) 0.023(10) -0.009(8) N461 0.193(14) 0.261(19) 0.195(16) -0.027(12) -0.004(11) 0.012(13) C158 0.176(11) 0.193(11) 0.211(12) -0.018(10) 0.003(9) 0.010(10) C275 0.21(3) 0.29(4) 0.150(17) 0.03(2) 0.021(17) 0.02(3) O26 0.38(2) 0.123(8) 0.258(17) 0.080(10) -0.065(15) 0.009(10) C565 0.17(2) 0.175(15) 0.187(18) 0.041(14) -0.001(16) 0.010(14) C462 0.22(2) 0.23(2) 0.20(2) -0.024(15) -0.003(17) 0.034(19) C431 0.146(13) 0.159(13) 0.198(17) -0.011(13) -0.002(12) 0.012(11) C785 0.182(17) 0.143(12) 0.182(17) 0.012(12) -0.002(13) -0.023(10) O165 0.33(3) 0.28(3) 0.41(4) -0.02(2) 0.09(3) 0.01(2) N561 0.128(12) 0.23(2) 0.25(2) 0.09(2) 0.070(14) 0.048(11) C693 0.197(18) 0.25(2) 0.139(13) 0.013(13) 0.010(11) 0.031(13) O266 0.34(2) 0.162(9) 0.161(11) 0.022(9) -0.024(12) -0.049(10) C59 0.119(11) 0.136(11) 0.182(17) -0.004(14) -0.040(10) 0.025(8) N472 0.192(15) 0.203(17) 0.197(16) 0.005(14) 0.017(12) 0.035(12) C391 0.225(14) 0.233(15) 0.157(13) -0.014(9) -0.001(11) 0.022(11) C777 0.149(18) 0.175(18) 0.162(15) -0.005(13) 0.016(12) 0.003(16) C459 0.193(14) 0.261(19) 0.195(16) -0.027(12) -0.004(11) 0.012(13) C282 0.21(2) 0.19(2) 0.149(17) 0.002(16) 0.024(15) -0.022(16) C368 0.122(17) 0.162(16) 0.30(3) 0.069(16) 0.054(18) 0.022(13) C388 0.23(2) 0.153(14) 0.16(2) -0.011(13) 0.054(17) -0.017(15) C72 0.155(17) 0.142(16) 0.19(2) -0.023(16) -0.017(15) 0.012(12) O253 0.285(17) 0.198(11) 0.223(13) -0.022(9) 0.121(13) 0.068(11) C85 0.18(2) 0.23(3) 0.165(19) 0.020(18) 0.012(16) 0.017(17) C162 0.20(2) 0.24(2) 0.22(2) -0.02(2) 0.03(2) -0.032(19) C458 0.168(18) 0.23(2) 0.24(3) -0.08(2) -0.011(16) 0.017(16) O466 0.26(2) 0.27(2) 0.245(19) -0.047(15) 0.026(15) 0.051(15) C465 0.155(18) 0.24(2) 0.164(18) -0.004(16) 0.019(14) 0.023(19) N277 0.27(2) 0.182(14) 0.27(2) 0.024(16) 0.042(16) 0.038(15) C39 0.124(12) 0.201(17) 0.114(12) 0.026(13) 0.002(9) 0.033(12) N161 0.186(16) 0.30(2) 0.194(17) -0.056(16) 0.023(13) 0.005(16) C60 0.127(12) 0.123(14) 0.177(19) 0.030(15) -0.021(11) -0.010(9) N78 0.22(2) 0.150(13) 0.187(13) 0.006(10) -0.007(11) 0.006(12) C141 0.141(17) 0.28(3) 0.20(2) 0.05(2) 0.015(15) -0.018(17) C142 0.150(15) 0.201(19) 0.20(2) -0.040(19) 0.030(12) -0.008(14) C143 0.172(17) 0.164(15) 0.24(3) 0.030(17) 0.022(15) 0.017(12) C144 0.25(3) 0.27(3) 0.153(18) 0.004(18) 0.016(16) 0.05(2) C145 0.187(19) 0.24(2) 0.18(2) -0.005(19) 0.018(15) 0.016(17) C146 0.161(17) 0.21(2) 0.22(2) 0.06(2) 0.025(15) 0.006(14) N147 0.144(12) 0.200(15) 0.231(18) 0.000(15) 0.017(12) 0.009(10) C148 0.18(2) 0.21(2) 0.25(3) 0.02(2) 0.058(19) 0.006(17) C149 0.175(18) 0.21(2) 0.25(3) -0.04(2) -0.004(16) 0.011(16) C150 0.184(18) 0.23(2) 0.171(17) 0.041(17) 0.013(14) 0.023(15) C669 0.24(3) 0.25(3) 0.23(3) -0.07(2) 0.08(2) -0.01(2) C66 0.16(2) 0.148(14) 0.19(2) -0.004(13) 0.031(18) -0.019(12) C111 0.157(16) 0.128(13) 0.24(2) 0.019(17) 0.017(16) -0.002(11) O325 0.193(12) 0.215(11) 0.146(9) -0.042(8) -0.008(8) 0.046(10) C76 0.23(3) 0.17(2) 0.23(2) -0.028(19) 0.00(2) -0.03(2) C159 0.24(3) 0.33(3) 0.218(19) -0.06(2) 0.01(2) 0.00(2) C74 0.30(4) 0.21(2) 0.18(2) 0.035(18) 0.03(2) 0.01(2) C265 0.150(15) 0.156(14) 0.147(16) 0.018(12) 0.039(14) 0.001(11) O260 0.156(8) 0.140(8) 0.183(9) 0.023(7) -0.011(6) 0.014(6) S751 0.203(7) 0.276(8) 0.202(6) -0.090(6) -0.065(6) 0.040(6) O752 0.264(19) 0.235(17) 0.30(2) -0.007(15) -0.014(15) 0.018(13) O753 0.158(12) 0.39(2) 0.230(15) -0.152(15) 0.032(11) -0.006(13) O754 0.272(18) 0.276(16) 0.156(10) -0.072(10) -0.065(11) 0.019(13) N678 0.31(2) 0.163(11) 0.148(11) 0.014(10) 0.131(13) 0.046(13) C679 0.26(2) 0.092(9) 0.219(19) -0.004(11) 0.074(18) 0.038(13) C114 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C115 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C116 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C117 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C119 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C118 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) N120 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C121 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C122 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) C123 0.161(4) 0.269(8) 0.199(7) -0.022(6) 0.005(5) 0.003(6) S424 0.178(6) 0.261(8) 0.223(7) -0.016(6) 0.005(5) 0.001(6) O426 0.181(12) 0.218(13) 0.208(13) -0.016(11) 0.006(9) 0.002(10) O425 0.25(2) 0.41(3) 0.27(2) -0.05(2) 0.029(17) -0.01(2) O670 0.36(3) 0.231(18) 0.39(3) -0.02(2) 0.05(3) 0.017(17) O175 0.21(2) 0.154(14) 0.15(2) -0.012(13) 0.028(16) 0.033(14) N176 0.20(2) 0.203(14) 0.183(19) -0.008(12) -0.015(13) -0.003(12) C174 0.22(3) 0.169(17) 0.19(3) -0.006(19) -0.02(3) 0.006(15) C604 0.161(13) 0.137(12) 0.164(15) 0.015(10) -0.039(11) 0.015(9) S124 0.247(11) 0.353(13) 0.264(10) -0.017(9) -0.010(8) 0.004(10) C173 0.26(3) 0.128(13) 0.24(3) -0.033(15) 0.11(2) -0.023(15) N437 0.113(8) 0.152(10) 0.139(9) -0.036(9) -0.008(7) -0.001(7) C436 0.105(10) 0.153(15) 0.118(11) -0.008(12) 0.008(8) 0.021(10) C435 0.104(10) 0.137(13) 0.22(2) -0.035(12) 0.019(12) -0.005(9) C434 0.136(14) 0.20(2) 0.23(2) -0.067(19) -0.057(14) 0.002(12) C433 0.144(16) 0.22(2) 0.22(2) 0.08(2) 0.025(15) 0.028(14) C432 0.103(10) 0.127(13) 0.210(19) -0.050(13) 0.024(11) -0.005(9) S52 0.269(12) 0.378(16) 0.270(11) -0.054(11) 0.001(8) 0.005(11) C79 0.144(16) 0.175(15) 0.22(2) -0.044(14) -0.011(15) 0.007(12) C358 0.196(16) 0.169(14) 0.157(12) -0.033(10) -0.006(11) 0.089(12) S393 0.224(13) 0.207(10) 0.238(12) 0.034(7) -0.073(8) 0.007(7) O53 0.52(5) 0.33(3) 0.29(3) -0.05(2) 0.08(3) -0.09(3) O360 0.135(7) 0.152(7) 0.182(9) -0.012(7) -0.066(7) 0.011(6) C359 0.154(14) 0.166(14) 0.239(16) -0.044(10) -0.116(14) 0.043(11) N457 0.162(14) 0.22(2) 0.200(17) -0.012(16) 0.012(11) 0.005(12) O456 0.182(12) 0.218(13) 0.231(16) -0.026(12) 0.020(11) 0.010(9) O560 0.148(9) 0.138(8) 0.201(10) -0.016(8) -0.009(7) 0.021(6) C558 0.164(15) 0.169(14) 0.142(14) -0.020(12) 0.024(10) -0.065(10) C559 0.119(13) 0.146(15) 0.21(2) -0.015(17) 0.087(14) -0.010(11) N557 0.138(11) 0.169(12) 0.193(16) -0.058(13) 0.050(9) -0.026(8) N547 0.073(6) 0.183(12) 0.158(10) -0.040(9) 0.006(6) 0.020(6) C548 0.174(17) 0.084(11) 0.30(3) 0.010(14) 0.055(16) -0.001(9) C549 0.110(11) 0.085(9) 0.33(3) 0.007(13) -0.023(14) 0.003(7) C550 0.112(11) 0.183(16) 0.156(13) -0.009(12) -0.011(9) 0.018(10) C545 0.085(8) 0.130(11) 0.195(16) -0.044(12) -0.015(9) 0.027(8) C546 0.088(9) 0.178(15) 0.127(11) -0.024(11) 0.013(8) 0.015(8) C541 0.097(9) 0.095(9) 0.220(19) -0.038(11) -0.024(10) 0.033(7) C542 0.081(8) 0.174(13) 0.131(11) 0.009(11) -0.020(8) 0.028(7) C543 0.051(7) 0.247(19) 0.131(12) 0.041(13) -0.002(7) 0.011(9) C544 0.138(13) 0.174(15) 0.163(15) 0.017(12) 0.005(10) 0.047(11) C562 0.186(19) 0.187(16) 0.145(15) -0.010(13) 0.018(13) 0.006(13) C304 0.143(15) 0.203(19) 0.190(19) 0.006(17) 0.006(12) -0.022(13) N303 0.145(12) 0.189(14) 0.175(13) 0.001(14) -0.001(10) -0.002(10) C709 0.076(9) 0.172(17) 0.187(18) -0.035(19) 0.000(10) 0.037(9) C708 0.106(10) 0.151(13) 0.112(10) 0.034(10) 0.010(7) -0.019(8) C707 0.068(8) 0.20(2) 0.154(15) 0.047(12) -0.010(8) 0.004(8) C706 0.088(9) 0.127(10) 0.197(16) 0.042(13) -0.048(10) -0.021(7) C705 0.050(7) 0.154(14) 0.148(13) -0.019(12) -0.017(7) 0.019(7) N710 0.064(6) 0.131(9) 0.170(12) 0.018(8) -0.005(6) 0.015(5) O712 0.092(6) 0.182(8) 0.156(9) 0.009(7) -0.011(6) 0.026(5) C711 0.059(7) 0.181(15) 0.117(12) -0.031(14) 0.000(7) -0.026(8) O302 0.230(16) 0.279(17) 0.243(18) 0.014(14) -0.030(13) 0.015(12) S451 0.246(9) 0.276(10) 0.303(11) 0.014(8) 0.009(8) -0.006(7) O452 0.45(3) 0.33(2) 0.42(3) 0.028(19) 0.10(2) 0.005(19) O454 0.38(3) 0.29(2) 0.28(2) -0.008(16) -0.03(2) 0.00(2) O453 0.45(3) 0.33(2) 0.42(3) 0.028(19) 0.10(2) 0.005(19) N355 0.138(9) 0.136(10) 0.162(11) 0.019(10) 0.007(8) 0.000(7) C350 0.106(9) 0.148(12) 0.171(14) 0.044(11) -0.028(9) 0.031(8) C349 0.157(14) 0.162(13) 0.165(14) 0.009(13) 0.019(10) 0.040(11) C348 0.141(12) 0.149(13) 0.110(11) 0.018(11) 0.010(8) 0.022(9) N347 0.069(6) 0.149(9) 0.167(11) -0.005(8) -0.001(6) 0.015(6) C346 0.068(7) 0.183(13) 0.114(10) 0.024(11) -0.015(6) 0.031(8) C345 0.133(11) 0.115(10) 0.134(12) -0.017(9) -0.010(9) 0.025(8) C344 0.069(7) 0.181(15) 0.152(12) 0.010(11) -0.032(8) 0.006(7) C343 0.094(9) 0.091(8) 0.27(2) 0.025(11) -0.038(11) 0.017(6) C342 0.090(9) 0.179(14) 0.211(16) -0.072(14) -0.064(10) 0.043(9) C341 0.093(9) 0.138(11) 0.172(14) 0.012(11) -0.046(9) 0.016(7) N257 0.124(9) 0.160(11) 0.149(11) 0.018(10) -0.035(7) 0.020(7) C255 0.097(9) 0.147(15) 0.175(16) 0.003(15) -0.014(9) 0.019(9) O256 0.162(9) 0.120(8) 0.286(15) -0.035(9) -0.062(9) 0.024(7) O685 0.246(16) 0.235(16) 0.206(15) -0.001(12) -0.007(12) 0.032(12) C684 0.25(3) 0.20(3) 0.20(2) -0.03(2) -0.01(2) 0.03(2) C185 0.23(2) 0.174(14) 0.160(14) 0.019(12) 0.029(13) 0.013(13) C387 0.170(16) 0.221(18) 0.155(14) -0.024(14) 0.001(11) 0.011(13) C334 0.126(12) 0.113(11) 0.191(15) -0.007(12) -0.016(10) -0.045(9) C335 0.096(10) 0.133(13) 0.201(18) 0.002(11) -0.013(10) -0.013(8) C333 0.124(10) 0.163(10) 0.209(13) 0.076(11) 0.015(9) 0.053(8) C332 0.124(10) 0.163(10) 0.209(13) 0.076(11) 0.015(9) 0.053(8) C300 0.180(17) 0.138(12) 0.176(14) 0.010(9) -0.006(11) 0.024(10) C301 0.24(3) 0.21(2) 0.149(18) 0.030(13) 0.007(14) -0.035(17) C155 0.132(13) 0.190(16) 0.242(17) -0.032(16) 0.008(15) 0.014(14) S151 0.234(9) 0.276(9) 0.276(10) 0.028(8) 0.011(8) 0.013(7) O153 0.24(2) 0.30(2) 0.270(19) 0.043(15) 0.031(15) 0.006(15) O672 0.248(19) 0.30(2) 0.27(2) -0.012(17) 0.018(16) 0.016(14) O156 0.197(13) 0.240(14) 0.225(13) 0.007(12) -0.002(12) -0.004(10) O239 0.129(7) 0.160(7) 0.118(7) 0.011(6) 0.017(5) 0.013(5) N240 0.105(8) 0.116(9) 0.145(9) -0.018(7) -0.002(6) 0.031(6) C238 0.076(8) 0.165(14) 0.124(11) -0.012(11) 0.014(7) 0.049(9) C283 0.22(2) 0.188(16) 0.169(16) -0.002(13) 0.010(15) -0.022(14) C250 0.107(7) 0.166(8) 0.157(9) -0.040(10) -0.005(6) 0.031(7) C249 0.157(13) 0.092(8) 0.195(16) -0.044(10) 0.027(11) 0.013(8) C248 0.150(14) 0.141(14) 0.25(2) 0.021(16) 0.082(14) 0.045(11) N247 0.101(7) 0.139(9) 0.137(9) -0.047(7) -0.007(6) -0.005(6) C246 0.114(10) 0.132(11) 0.142(12) -0.039(10) -0.004(8) 0.019(8) C245 0.107(7) 0.166(8) 0.157(9) -0.040(10) -0.005(6) 0.031(7) C244 0.108(11) 0.186(15) 0.195(16) -0.079(13) 0.048(10) -0.005(10) C243 0.118(11) 0.220(19) 0.161(14) -0.102(14) -0.015(10) 0.017(11) C242 0.123(12) 0.23(2) 0.176(16) 0.106(17) -0.030(11) -0.035(11) C241 0.041(6) 0.120(10) 0.218(17) -0.022(11) 0.035(8) 0.009(6) C128 0.19(2) 0.238(19) 0.226(18) -0.042(13) -0.015(17) 0.015(19) N130 0.150(13) 0.190(14) 0.211(15) -0.024(11) 0.004(12) 0.008(11) C234 0.163(14) 0.107(9) 0.169(14) -0.014(10) -0.012(11) 0.019(9) C233 0.161(14) 0.161(15) 0.161(14) -0.007(13) 0.027(11) 0.055(12) C232 0.080(8) 0.131(11) 0.157(14) -0.021(10) -0.007(8) 0.023(7) N237 0.090(7) 0.131(8) 0.141(9) 0.004(8) -0.029(6) 0.013(6) C236 0.068(5) 0.136(7) 0.206(11) -0.028(9) -0.020(6) 0.009(6) C235 0.068(5) 0.136(7) 0.206(11) -0.028(9) -0.020(6) 0.009(6) C757 0.130(12) 0.113(13) 0.185(17) 0.006(12) -0.008(11) -0.001(9) C411 0.147(16) 0.160(17) 0.171(17) 0.004(16) -0.009(12) -0.004(12) C75 0.18(2) 0.34(4) 0.31(4) -0.06(3) 0.01(2) -0.03(2) C776 0.18(2) 0.28(3) 0.31(4) 0.02(2) -0.03(2) -0.010(18) S394 0.160(9) 0.181(9) 0.126(8) 0.000(5) 0.011(5) 0.023(6) C365 0.14(2) 0.202(19) 0.21(2) 0.039(16) 0.013(16) 0.012(14) N686 0.36(3) 0.21(2) 0.191(18) -0.029(14) -0.010(19) 0.013(19) O83 0.221(15) 0.192(12) 0.200(13) 0.009(10) -0.017(11) 0.021(10) C82 0.26(4) 0.22(3) 0.20(3) 0.04(3) 0.04(3) 0.01(2) C474 0.20(2) 0.27(3) 0.24(2) 0.03(2) 0.050(17) 0.055(19) O357 0.164(9) 0.202(10) 0.167(11) 0.021(8) -0.013(8) 0.050(7) C356 0.147(13) 0.137(13) 0.143(15) -0.013(13) 0.031(11) 0.009(10) O125 0.22(2) 0.39(3) 0.33(3) 0.04(2) -0.005(16) -0.01(2) O127 0.216(19) 0.48(4) 0.257(19) -0.04(2) 0.030(15) -0.05(2) O782 0.159(11) 0.324(18) 0.173(10) -0.091(11) 0.028(8) 0.062(12) O182 0.183(12) 0.195(11) 0.212(13) 0.018(9) 0.004(10) 0.033(10) C274 0.22(2) 0.22(2) 0.23(3) -0.043(17) 0.017(18) 0.013(15) C687 0.30(4) 0.22(3) 0.17(2) -0.067(19) -0.05(2) 0.02(2) C688 0.26(3) 0.29(3) 0.26(3) 0.03(3) 0.00(2) 0.02(2) O55 0.35(3) 0.36(3) 0.32(3) -0.03(2) 0.03(2) -0.03(2) O152 0.32(3) 0.34(3) 0.39(3) 0.11(3) 0.09(3) 0.04(2) C781 0.085(11) 0.173(14) 0.195(19) -0.067(14) 0.040(12) 0.006(10) O602 0.225(14) 0.226(12) 0.191(12) 0.011(9) 0.029(9) 0.017(10) C392 0.20(2) 0.34(3) 0.28(3) -0.03(2) 0.04(2) -0.01(2) N183 0.157(12) 0.153(11) 0.249(17) -0.005(12) 0.094(11) 0.023(11) N691 0.170(16) 0.249(19) 0.252(19) -0.022(16) 0.014(15) 0.006(14) O427 0.238(19) 0.30(2) 0.267(19) -0.051(15) 0.004(15) -0.053(15) C738 0.139(13) 0.130(12) 0.096(10) 0.015(9) 0.018(9) 0.050(10) O54 0.32(3) 0.29(2) 0.27(2) -0.047(18) 0.002(17) -0.024(19) O677 0.228(15) 0.207(13) 0.258(18) -0.005(12) 0.024(13) 0.025(10) C278 0.16(2) 0.61(7) 0.35(4) 0.12(4) 0.02(3) -0.02(2) O280 0.34(3) 0.32(3) 0.35(3) 0.05(2) 0.10(3) 0.08(3) C279 0.22(3) 0.22(2) 0.24(3) -0.042(18) 0.085(19) -0.03(2) C181 0.22(2) 0.174(19) 0.21(2) 0.009(17) 0.054(19) 0.06(2) C164 0.18(3) 0.23(3) 0.25(3) -0.04(2) 0.01(3) 0.00(2) C601 0.24(2) 0.195(15) 0.184(17) -0.021(11) 0.032(14) 0.006(15) O690 0.28(2) 0.33(3) 0.31(2) -0.05(2) 0.00(2) 0.04(2) C258 0.154(15) 0.176(15) 0.171(18) -0.028(16) 0.011(12) 0.014(11) C676 0.23(2) 0.146(14) 0.18(2) 0.003(15) 0.008(18) 0.010(14) O653 0.344(14) 0.197(8) 0.284(12) 0.072(8) -0.010(10) 0.002(8) C167 0.187(19) 0.160(15) 0.179(17) 0.028(13) 0.016(14) 0.012(13) C428 0.179(19) 0.22(3) 0.17(2) -0.05(2) -0.018(15) 0.025(18) C86 0.138(12) 0.152(12) 0.183(16) 0.020(12) 0.013(11) 0.019(9) C177 0.22(3) 0.20(2) 0.19(2) -0.007(16) -0.015(17) 0.017(16) O154 0.30(2) 0.270(18) 0.30(2) 0.032(16) 0.027(17) 0.061(17) O126 0.32(3) 0.39(3) 0.236(19) -0.018(18) -0.016(18) -0.01(2) C689 0.24(4) 0.22(3) 0.49(9) 0.00(4) -0.15(5) -0.03(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0077 0.0034 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0228 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1984 0.2317 '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 C790 S791 C700 100.5(8) . . ? C288 S289 C200 99.4(7) . . ? C100 S193 C194 99.3(9) . . ? C500 S597 C596 101.0(8) . . ? C400 S493 C492 95.8(9) . . ? C94 S95 C1 99.7(8) . . ? O527 S524 C523 103.5(5) . . ? O525 S524 C523 99.6(6) . . ? O525 S524 O527 121.3(8) . . ? O526 S524 C523 105.8(6) . . ? O526 S524 O527 112.2(9) . . ? O526 S524 O525 112.0(8) . . ? O225 S224 C223 110.3(6) . . ? O225 S224 O227 106.9(8) . . ? O225 S224 O226 114.2(8) . . ? O227 S224 C223 98.4(5) . . ? O227 S224 O226 118.3(9) . . ? O226 S224 C223 107.4(5) . . ? O726 S723 C722 103.5(7) . . ? O726 S723 O725 108.4(9) . . ? O726 S723 O724 113.9(9) . . ? O725 S723 C722 105.3(8) . . ? O724 S723 C722 106.7(8) . . ? O724 S723 O725 117.7(8) . . ? O327 S324 C323 107.8(7) . . ? O327 S324 O326 112.6(9) . . ? O326 S324 C323 106.5(8) . . ? O325 S324 O327 104.3(10) . . ? O325 S324 C323 105.6(7) . . ? O325 S324 O326 119.3(8) . . ? O552 S551 C550 102.4(6) . . ? O554 S551 O552 111.3(9) . . ? O554 S551 O553 108.6(9) . . ? O554 S551 C550 105.0(7) . . ? O553 S551 O552 120.1(9) . . ? O553 S551 C550 108.2(9) . . ? O254 S251 O253 115.3(11) . . ? O254 S251 C250 109.1(7) . . ? O252 S251 O254 105.0(10) . . ? O252 S251 O253 114.9(9) . . ? O252 S251 C250 109.6(8) . . ? O253 S251 C250 102.9(7) . . ? O313 S351 O353 114.3(8) . . ? O313 S351 O352 114.4(9) . . ? O313 S351 C350 110.5(7) . . ? O353 S351 C350 106.9(7) . . ? O352 S351 O353 108.8(10) . . ? O352 S351 C350 100.9(6) . . ? O27 S25 C24 101.2(6) . . ? O27 S25 O28 109.4(10) . . ? O28 S25 C24 104.5(8) . . ? O26 S25 C24 104.9(7) . . ? O26 S25 O27 122.8(12) . . ? O26 S25 O28 111.8(10) . . ? C600 S694 C693 99.5(10) . . ? O625 S624 C623 108.7(7) . . ? O625 S624 O627 113.4(8) . . ? O626 S624 C623 105.3(7) . . ? O626 S624 O625 119.0(10) . . ? O626 S624 O627 106.3(11) . . ? O627 S624 C623 102.7(8) . . ? C511 N513 C514 129.4(10) . . ? O654 S651 C650 96.7(7) . . ? O652 S651 C650 96.2(8) . . ? O652 S651 O654 116.7(12) . . ? O652 S651 O653 120.2(12) . . ? O653 S651 C650 104.8(8) . . ? O653 S651 O654 115.4(12) . . ? C209 N210 C205 116.7(12) . . ? C638 N640 C641 123.9(11) . . ? N513 C514 C515 127.2(6) . . ? N513 C514 C519 112.8(6) . . ? C515 C514 C519 120.0 . . ? C516 C515 C514 120.0 . . ? C517 C516 C515 120.0 . . ? C518 C517 C516 120.0 . . ? C517 C518 C519 120.0 . . ? C518 C519 C514 120.0 . . ? N520 C519 C514 120.0 . . ? N520 C519 C518 120.0 . . ? C521 N520 C519 120.0 . . ? N520 C521 C522 120.0 . . ? N520 C521 C528 115.3(8) . . ? C522 C521 C528 124.7(8) . . ? C521 C522 C523 120.0 . . ? C518 C523 S524 126.9(4) . . ? C522 C523 S524 112.5(4) . . ? C522 C523 C518 120.0 . . ? N210 C205 C206 122.9(15) . . ? N210 C205 C204 116.1(13) . . ? C206 C205 C204 121.0(15) . . ? C509 N510 C505 120.0 . . ? N510 C509 C508 120.0 . . ? N510 C509 C511 112.7(10) . . ? C508 C509 C511 127.3(10) . . ? C507 C508 C509 120.0 . . ? C508 C507 C506 120.0 . . ? C507 C506 C505 120.0 . . ? N510 C505 C504 116.3(8) . . ? C506 C505 N510 120.0 . . ? C506 C505 C504 123.6(8) . . ? C228 N230 C231 121.7(13) . . ? C214 N213 C211 127.2(9) . . ? C605 N610 C609 119.3(13) . . ? C311 N354 C314 130.0(14) . . ? C611 N613 C614 133.2(13) . . ? C721 C722 S723 121.7(14) . . ? C721 C722 C718 115.5(12) . . ? C718 C722 S723 122.0(12) . . ? C738 N740 C741 124.9(11) . . ? C711 N713 C714 135.6(13) . . ? N210 C209 C208 121.7(15) . . ? N210 C209 C211 119.8(14) . . ? C208 C209 C211 117.7(18) . . ? C501 N503 C504 118.1(11) . . ? C336 N337 C332 119.9(15) . . ? N610 C609 C611 116.3(16) . . ? N610 C609 C608 122.3(16) . . ? C611 C609 C608 121.3(19) . . ? C635 C636 N637 120.0 . . ? C635 C636 C638 125.3(12) . . ? N637 C636 C638 114.4(12) . . ? C634 C635 C636 120.0 . . ? C633 C634 C635 120.0 . . ? C634 C633 C632 120.0 . . ? C633 C632 C631 122.2(10) . . ? N637 C632 C633 120.0 . . ? N637 C632 C631 117.8(10) . . ? C632 N637 C636 120.0 . . ? C528 N530 C531 124.2(12) . . ? C409 N410 C405 120.0 . . ? N410 C409 C411 118.1(13) . . ? C408 C409 N410 120.0 . . ? C408 C409 C411 121.8(13) . . ? C407 C408 C409 120.0 . . ? C406 C407 C408 120.0 . . ? C407 C406 C405 120.0 . . ? C406 C405 N410 120.0 . . ? C404 C405 N410 113.1(11) . . ? C404 C405 C406 126.9(11) . . ? O639 C638 N640 130.3(12) . . ? O639 C638 C636 116.3(17) . . ? N640 C638 C636 113.3(15) . . ? C338 N340 C341 126.8(12) . . ? C583 N585 C586 125.3(15) . . ? C727 N719 C720 123.0(13) . . ? C207 C208 C209 123.6(15) . . ? C401 C400 S493 108.9(10) . . ? C66 N68 C69 124.9(15) . . ? C536 N537 C532 120.0 . . ? N537 C536 C538 118.0(11) . . ? C535 C536 N537 120.0 . . ? C535 C536 C538 121.9(11) . . ? C536 C535 C534 120.0 . . ? C533 C534 C535 120.0 . . ? C532 C533 C534 120.0 . . ? N537 C532 C531 117.7(8) . . ? C533 C532 N537 120.0 . . ? C533 C532 C531 122.0(8) . . ? C642 C641 N640 126.7(7) . . ? C642 C641 C646 120.0 . . ? C646 C641 N640 113.2(7) . . ? C641 C642 C643 120.0 . . ? C642 C643 C644 120.0 . . ? C645 C644 C643 120.0 . . ? C644 C645 C646 120.0 . . ? C645 C646 C641 120.0 . . ? N647 C646 C641 120.0 . . ? N647 C646 C645 120.0 . . ? C646 N647 C648 120.0 . . ? N647 C648 C655 116.2(11) . . ? C649 C648 N647 120.0 . . ? C649 C648 C655 123.5(11) . . ? C648 C649 C650 120.0 . . ? C645 C650 S651 126.8(6) . . ? C649 C650 S651 113.2(6) . . ? C649 C650 C645 120.0 . . ? C722 C721 C720 119.1(16) . . ? N503 C504 C505 106.3(9) . . ? C701 N703 C704 128.3(13) . . ? O202 C201 N203 120.6(13) . . ? O202 C201 C200 125.8(16) . . ? N203 C201 C200 112.4(14) . . ? C728 N730 C731 124.7(13) . . ? C222 C223 S224 112.5(4) . . ? C218 C223 S224 127.4(4) . . ? C221 C222 C223 120.0 . . ? C222 C221 N220 120.0 . . ? C222 C221 C228 126.8(9) . . ? N220 C221 C228 113.1(9) . . ? C221 N220 C219 120.0 . . ? N220 C219 C214 120.0 . . ? C218 C219 N220 120.0 . . ? C218 C219 C214 120.0 . . ? C219 C218 C223 120.0 . . ? C219 C218 C217 120.0 . . ? C217 C218 C223 120.0 . . ? C218 C217 C216 120.0 . . ? C215 C216 C217 120.0 . . ? C214 C215 C216 120.0 . . ? C219 C214 N213 112.0(5) . . ? C215 C214 N213 127.9(5) . . ? C215 C214 C219 120.0 . . ? C359 N361 C362 123.3(17) . . ? C628 N630 C631 125.5(14) . . ? C205 C206 C207 119.5(13) . . ? C259 N261 C262 130(2) . . ? C2 N4 C5 122.2(15) . . ? C614 C615 C616 121.0(17) . . ? C208 C207 C206 115.2(13) . . ? C541 N540 C538 118.9(10) . . ? N747 C755 C757 114.9(10) . . ? C756 C755 N747 120.0 . . ? C756 C755 C757 125.1(10) . . ? C755 C756 C750 120.0 . . ? C756 C750 C745 120.0 . . ? C756 C750 S751 115.6(6) . . ? C745 C750 S751 124.3(6) . . ? C750 C745 C744 120.0 . . ? C746 C745 C750 120.0 . . ? C746 C745 C744 120.0 . . ? C745 C746 N747 120.0 . . ? C741 C746 N747 120.0 . . ? C741 C746 C745 120.0 . . ? C746 C741 N740 114.6(6) . . ? C746 C741 C742 120.0 . . ? C742 C741 N740 125.3(6) . . ? C743 C742 C741 120.0 . . ? C742 C743 C744 120.0 . . ? C743 C744 C745 120.0 . . ? C565 N567 C568 118.6(13) . . ? C757 N759 C760 114.5(15) . . ? N610 C605 C606 119.3(16) . . ? N610 C605 C604 121.7(15) . . ? C606 C605 C604 118.9(19) . . ? N513 C511 O512 125.2(12) . . ? N513 C511 C509 120.0(13) . . ? O512 C511 C509 114.7(14) . . ? O612 C611 N613 126.4(13) . . ? O612 C611 C609 118.7(16) . . ? N613 C611 C609 114.2(15) . . ? O570 C569 C568 106.9(12) . . ? N230 C228 O229 128.8(14) . . ? N230 C228 C221 115.9(16) . . ? O229 C228 C221 115.3(15) . . ? C405 C404 N403 116.9(11) . . ? C401 N403 C404 121.1(12) . . ? N713 C714 C727 117.6(11) . . ? N713 C714 C715 122.4(11) . . ? C727 C714 C715 120.0 . . ? N719 C727 C714 118.0(11) . . ? N719 C727 C718 121.9(11) . . ? C714 C727 C718 120.0 . . ? C727 C718 C722 118.8(10) . . ? C717 C718 C722 120.5(10) . . ? C717 C718 C727 120.0 . . ? C718 C717 C716 120.0 . . ? C715 C716 C717 120.0 . . ? C716 C715 C714 120.0 . . ? C655 N657 C658 125.1(14) . . ? N530 C531 C532 107.6(9) . . ? N585 C586 C588 106.5(12) . . ? N585 C586 C587 103.8(11) . . ? C587 C586 C588 108.7(10) . . ? N203 C204 C205 110.7(12) . . ? C588 N590 C591 118.6(13) . . ? N337 C336 C338 124.1(14) . . ? N337 C336 C335 118.7(14) . . ? C335 C336 C338 117.1(16) . . ? C773 N774 C775 118.6(15) . . ? C761 N763 C764 119.2(14) . . ? C579 C583 N585 124.2(18) . . ? O584 C583 N585 108(2) . . ? O584 C583 C579 127.3(16) . . ? O660 C659 N661 122.9(15) . . ? O660 C659 C658 118.0(18) . . ? N661 C659 C658 118.9(17) . . ? C767 N769 C770 132.5(12) . . ? O729 C728 N730 123.4(17) . . ? O729 C728 C720 126.1(13) . . ? N730 C728 C720 110.2(17) . . ? C29 N31 C32 119.2(14) . . ? O629 C628 N630 124.5(16) . . ? O629 C628 C621 119(2) . . ? N630 C628 C621 116.7(17) . . ? C469 N467 C465 115.3(19) . . ? C615 C614 N613 121.1(16) . . ? C615 C614 C619 120.3(12) . . ? C619 C614 N613 118.6(16) . . ? N590 C588 C586 122.6(15) . . ? N590 C588 O589 128.3(14) . . ? O589 C588 C586 108.3(16) . . ? C781 N783 C784 128.7(17) . . ? C411 N413 C414 132.6(15) . . ? N578 C576 C574 121.3(16) . . ? N578 C576 O577 117.2(15) . . ? O577 C576 C574 120.7(15) . . ? N68 C69 C72 106.1(12) . . ? C70 C69 N68 110.6(14) . . ? C70 C69 C72 113.6(14) . . ? C15 N14 C12 135.7(15) . . ? C618 C623 S624 123.8(9) . . ? C618 C623 C622 120.0 . . ? C622 C623 S624 116.1(9) . . ? C623 C618 C617 122.7(11) . . ? C619 C618 C623 120.0 . . ? C619 C618 C617 117.1(11) . . ? C614 C619 C618 122.2(11) . . ? C614 C619 N620 117.8(11) . . ? C618 C619 N620 120.0 . . ? C621 N620 C619 120.0 . . ? N620 C621 C628 115.5(14) . . ? C622 C621 C628 124.1(14) . . ? C622 C621 N620 120.0 . . ? C621 C622 C623 120.0 . . ? C659 N661 C662 121.7(13) . . ? C376 N378 C379 132.6(15) . . ? C576 N578 C579 127.0(15) . . ? N719 C720 C721 119.9(17) . . ? N719 C720 C728 124.4(14) . . ? C721 C720 C728 113.9(18) . . ? C576 C574 C575 113.4(14) . . ? N573 C574 C576 117.8(14) . . ? N573 C574 C575 100.7(15) . . ? C486 N485 C483 129.6(18) . . ? O529 C528 C521 120.9(12) . . ? O529 C528 N530 124.5(13) . . ? N530 C528 C521 114.4(14) . . ? O212 C211 N213 125.1(12) . . ? O212 C211 C209 126.1(14) . . ? N213 C211 C209 108.8(15) . . ? C501 C500 S597 115.1(11) . . ? C101 N103 C104 115.5(15) . . ? O572 C571 C568 117.3(14) . . ? O572 C571 N573 130.1(13) . . ? N573 C571 C568 112.3(14) . . ? C789 C790 S791 114.9(11) . . ? N320 C319 C318 120.0 . . ? C314 C319 N320 112.8(14) . . ? C314 C319 C318 126.8(14) . . ? C321 N320 C319 120.0 . . ? N320 C321 C322 120.0 . . ? N320 C321 C328 115.6(13) . . ? C322 C321 C328 122.9(13) . . ? C321 C322 C323 120.0 . . ? C322 C323 S324 116.4(9) . . ? C318 C323 S324 123.2(9) . . ? C318 C323 C322 120.0 . . ? C319 C318 C317 120.3(12) . . ? C323 C318 C319 120.0 . . ? C323 C318 C317 119.3(12) . . ? C201 N203 C204 122.2(13) . . ? N230 C231 C232 116.2(13) . . ? N661 C662 C665 108.5(14) . . ? N661 C662 C663 108.6(15) . . ? C663 C662 C665 117.4(15) . . ? C135 C136 N137 120.0 . . ? C135 C136 C138 124.4(17) . . ? N137 C136 C138 115.6(17) . . ? C136 C135 C134 120.0 . . ? C133 C134 C135 120.0 . . ? C132 C133 C134 120.0 . . ? C133 C132 N137 120.0 . . ? C133 C132 C131 123.3(17) . . ? N137 C132 C131 116.5(17) . . ? C132 N137 C136 120.0 . . ? C607 C606 C605 123.4(17) . . ? C383 N385 C386 114.9(15) . . ? C789 N788 C786 120.7(14) . . ? N657 C655 C648 121.3(18) . . ? O656 C655 C648 114.4(17) . . ? O656 C655 N657 124.3(16) . . ? C56 N58 C59 126.0(16) . . ? N774 C775 C777 106(2) . . ? N774 C775 C776 118.2(19) . . ? C776 C775 C777 96.0(15) . . ? C138 N140 C141 120.5(19) . . ? C475 N477 C478 122.5(17) . . ? C438 N440 C441 132.4(13) . . ? N485 C486 C488 114.5(15) . . ? N485 C486 C487 125.5(16) . . ? C487 C486 C488 104.6(14) . . ? C265 N267 C268 117.3(15) . . ? C365 N367 C368 114.4(17) . . ? N567 C568 C569 100.5(12) . . ? N567 C568 C571 112.6(12) . . ? C569 C568 C571 113.6(12) . . ? C607 C608 C609 112.2(15) . . ? C488 N490 C491 117.7(15) . . ? C109 N110 C105 120.0 . . ? N110 C109 C108 120.0 . . ? C111 C109 N110 119.7(14) . . ? C111 C109 C108 120.3(14) . . ? C107 C108 C109 120.0 . . ? C108 C107 C106 120.0 . . ? C107 C106 C105 120.0 . . ? N110 C105 C104 121.2(11) . . ? C106 C105 N110 120.0 . . ? C106 C105 C104 118.8(11) . . ? C371 N373 C374 127(2) . . ? C316 C315 C314 121.7(15) . . ? O208 C320 C469 109.8(15) . . ? C574 N573 C571 114.0(11) . . ? C328 N330 C331 122.0(14) . . ? O666 C665 C662 120.0(17) . . ? O666 C665 N667 120.4(15) . . ? N667 C665 C662 116.9(17) . . ? C43 C42 C47 120.0 . . ? N41 C42 C43 122.5(10) . . ? N41 C42 C47 117.4(10) . . ? C42 C43 C44 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C42 120.0 . . ? C46 C47 N48 120.0 . . ? N48 C47 C42 120.0 . . ? C49 N48 C47 120.0 . . ? C50 C49 N48 120.0 . . ? C56 C49 N48 118.7(12) . . ? C56 C49 C50 121.3(12) . . ? C49 C50 C51 120.0 . . ? C46 C51 S52 130.2(7) . . ? C50 C51 C46 120.0 . . ? C50 C51 S52 109.6(7) . . ? C186 C184 C185 106.7(17) . . ? C186 C184 N183 118.1(19) . . ? N183 C184 C185 103.4(15) . . ? N373 C374 C376 111.3(15) . . ? N373 C374 C375 116.8(13) . . ? C376 C374 C375 106.3(15) . . ? N703 C701 C700 123.4(14) . . ? O702 C701 N703 116.3(16) . . ? O702 C701 C700 119.5(17) . . ? C90 C94 S95 112.9(13) . . ? O402 C401 C400 115.2(15) . . ? O402 C401 N403 128.1(14) . . ? N403 C401 C400 116.2(15) . . ? C581 C580 C579 111.7(14) . . ? C792 N794 C795 125(2) . . ? C583 C579 N578 106.3(12) . . ? C583 C579 C580 107.1(15) . . ? N578 C579 C580 111.1(14) . . ? N354 C314 C315 125.1(17) . . ? C319 C314 N354 122.2(14) . . ? C319 C314 C315 112.6(18) . . ? N590 C591 C592 108.5(14) . . ? C596 C591 N590 109.1(14) . . ? C596 C591 C592 109.4(15) . . ? C186 N188 C189 120.3(16) . . ? C105 C104 N103 101.9(16) . . ? C732 C731 N730 112.9(11) . . ? C189 C194 S193 113.9(12) . . ? N763 C764 C767 106.9(16) . . ? N763 C764 C765 110.5(15) . . ? C765 C764 C767 110.5(15) . . ? N261 C259 O260 118(2) . . ? N261 C259 C258 119(2) . . ? O260 C259 C258 122(2) . . ? O098 C271 N272 122.8(15) . . ? O098 C271 C268 119.8(15) . . ? N272 C271 C268 117.3(19) . . ? C309 N310 C305 120.0 . . ? N310 C309 C311 115.1(15) . . ? C308 C309 N310 120.0 . . ? C308 C309 C311 124.6(15) . . ? C307 C308 C309 120.0 . . ? C308 C307 C306 120.0 . . ? C305 C306 C307 120.0 . . ? N310 C305 C304 116.9(17) . . ? C306 C305 N310 120.0 . . ? C306 C305 C304 123.1(17) . . ? C60 N62 C63 123.6(17) . . ? C87 N89 C90 126(2) . . ? N31 C32 C33 109.8(13) . . ? O762 C761 N763 123.9(15) . . ? O762 C761 C760 120.8(16) . . ? N763 C761 C760 114.9(18) . . ? N788 C789 C790 110.7(13) . . ? N788 C789 C792 113.7(16) . . ? C792 C789 C790 113.6(16) . . ? S694 C600 C601 110.7(12) . . ? C632 C631 N630 108.9(13) . . ? C94 C90 N89 110.4(15) . . ? C94 C90 C91 110.2(17) . . ? N89 C90 C91 104.6(16) . . ? C780 N779 C777 115.0(17) . . ? C82 N84 C85 121(2) . . ? C201 C200 S289 114.4(9) . . ? C287 N286 C284 118.0(17) . . ? N457 C455 C448 123(2) . . ? N457 C455 O456 126(2) . . ? O456 C455 C448 111(2) . . ? C601 N603 C604 129.7(15) . . ? O339 C338 N340 129.5(15) . . ? O339 C338 C336 124.3(17) . . ? N340 C338 C336 106.1(15) . . ? C443 C444 C445 120.0 . . ? C444 C443 C442 120.0 . . ? C443 C442 C441 120.0 . . ? C442 C441 N440 120.6(10) . . ? C446 C441 N440 119.4(10) . . ? C446 C441 C442 120.0 . . ? C445 C446 C441 120.0 . . ? C446 C445 C444 120.0 . . ? C446 C445 C450 120.0 . . ? C450 C445 C444 120.0 . . ? C445 C450 C449 120.0 . . ? C445 C450 S451 127.4(7) . . ? C449 C450 S451 112.3(7) . . ? C450 C449 C448 120.0 . . ? C449 C448 C455 125.7(15) . . ? N447 C448 C455 114.0(15) . . ? N447 C448 C449 120.0 . . ? C448 N447 C446 120.0 . . ? N330 C331 C332 108.2(14) . . ? N385 C386 C388 112.0(16) . . ? C387 C386 N385 102.5(15) . . ? C387 C386 C388 111.6(15) . . ? N769 C770 C773 119.5(15) . . ? N769 C770 C771 109.0(17) . . ? C773 C770 C771 111.3(16) . . ? N657 C658 C659 115.9(16) . . ? C428 N430 C431 126.9(18) . . ? O787 C786 N788 116.8(19) . . ? O787 C786 C784 131.4(17) . . ? C784 C786 N788 111.8(15) . . ? C49 C56 N58 123(2) . . ? O57 C56 N58 112.4(18) . . ? O57 C56 C49 124.4(18) . . ? C617 C616 C615 118.7(14) . . ? N378 C376 C374 128.9(16) . . ? O377 C376 N378 108(2) . . ? O377 C376 C374 121.9(19) . . ? C591 C596 S597 109.5(12) . . ? C606 C607 C608 123.3(15) . . ? C39 N41 C42 129.3(17) . . ? C164 N166 C167 132(2) . . ? C72 N73 C74 114.4(18) . . ? C582 C581 C580 103.8(15) . . ? C34 C35 C36 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C33 C32 125.1(10) . . ? N38 C33 C32 114.5(10) . . ? N38 C33 C34 120.0 . . ? C33 N38 C37 120.0 . . ? N38 C37 C36 120.0 . . ? N38 C37 C39 114.9(11) . . ? C36 C37 C39 124.7(12) . . ? C37 C36 C35 120.0 . . ? C705 C704 N703 111.5(13) . . ? N759 C760 C761 112.0(16) . . ? N490 C488 C486 112.8(19) . . ? O489 C488 C486 121.9(17) . . ? O489 C488 N490 124.6(16) . . ? N477 C475 C473 128(2) . . ? O476 C475 N477 118(2) . . ? O476 C475 C473 114(2) . . ? N14 C15 C16 122.9(9) . . ? N14 C15 C20 116.8(9) . . ? C16 C15 C20 120.0 . . ? C17 C16 C15 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C19 120.0 . . ? C20 C19 C18 120.0 . . ? C19 C20 C15 120.0 . . ? C19 C20 N21 120.0 . . ? N21 C20 C15 120.0 . . ? C22 N21 C20 120.0 . . ? N21 C22 C29 109.2(9) . . ? C23 C22 N21 120.0 . . ? C23 C22 C29 128.7(9) . . ? C22 C23 C24 120.0 . . ? C19 C24 S25 127.6(6) . . ? C23 C24 S25 112.4(6) . . ? C23 C24 C19 120.0 . . ? C415 C414 N413 127.5(9) . . ? C415 C414 C419 120.0 . . ? C419 C414 N413 112.4(9) . . ? C416 C415 C414 120.0 . . ? C415 C416 C417 120.0 . . ? C416 C417 C418 120.0 . . ? C417 C418 C419 120.0 . . ? C418 C419 C414 120.0 . . ? N420 C419 C414 120.0 . . ? N420 C419 C418 120.0 . . ? C419 N420 C421 120.0 . . ? N420 C421 C422 120.0 . . ? C428 C421 N420 118.5(16) . . ? C428 C421 C422 120.7(15) . . ? C423 C422 C421 120.0 . . ? C418 C423 S424 119.5(8) . . ? C422 C423 C418 120.0 . . ? C422 C423 S424 120.2(8) . . ? N691 C692 C693 106(2) . . ? N467 C469 C320 110.3(16) . . ? N467 C469 C470 102.6(17) . . ? C320 C469 C470 101.3(16) . . ? C2 C1 S95 112.6(10) . . ? N188 C189 C194 104.8(15) . . ? C190 C189 N188 103.6(16) . . ? C190 C189 C194 107.5(15) . . ? N378 C379 C380 111.6(14) . . ? N378 C379 C383 119.3(16) . . ? C383 C379 C380 108.7(13) . . ? C491 C492 S493 113.6(13) . . ? N673 C671 C668 118(2) . . ? N673 C671 O672 135(3) . . ? O672 C671 C668 107(2) . . ? C111 N113 C114 144.1(17) . . ? O270 C269 C268 114.0(19) . . ? O471 C470 C469 131(2) . . ? O471 C470 N472 122(2) . . ? N472 C470 C469 107(2) . . ? C671 C668 C669 110.0(15) . . ? N667 C668 C671 111.6(19) . . ? N667 C668 C669 102.9(19) . . ? C379 C380 C381 120.7(16) . . ? O094 C773 N774 120.0(17) . . ? O094 C773 C770 112.9(19) . . ? N774 C773 C770 127.1(17) . . ? O30 C29 N31 130.4(19) . . ? O30 C29 C22 108.9(17) . . ? N31 C29 C22 120.7(12) . . ? N503 C501 C500 115.9(14) . . ? O502 C501 N503 127.8(15) . . ? O502 C501 C500 114.9(17) . . ? N140 C138 C136 114(2) . . ? N140 C138 O139 135(2) . . ? O139 C138 C136 110(2) . . ? O92 C91 C90 127.8(19) . . ? O92 C91 N93 122(2) . . ? N93 C91 C90 110.0(16) . . ? N472 C473 C475 103.0(17) . . ? C474 C473 C475 110.3(16) . . ? C474 C473 N472 112.2(18) . . ? C665 N667 C668 121.9(15) . . ? C271 N272 C273 121.6(16) . . ? N783 C784 C786 113.0(16) . . ? C785 C784 N783 116.5(19) . . ? C785 C784 C786 107.0(18) . . ? O71 C70 C69 106.8(15) . . ? N477 C478 C479 112.1(16) . . ? N477 C478 C483 118.5(17) . . ? C483 C478 C479 111.4(16) . . ? O539 C538 C536 120.0(16) . . ? O539 C538 N540 130.4(12) . . ? N540 C538 C536 109.4(14) . . ? C316 C317 C318 113.3(12) . . ? C616 C617 C618 120.4(14) . . ? O370 C369 C368 110.0(15) . . ? N4 C2 O3 123.7(17) . . ? N4 C2 C1 122.6(16) . . ? O3 C2 C1 110.9(19) . . ? N4 C5 C6 112.6(12) . . ? O329 C328 C321 113(2) . . ? O329 C328 N330 128.7(16) . . ? N330 C328 C321 118.5(14) . . ? N267 C268 C271 111.4(15) . . ? N267 C268 C269 111.6(18) . . ? C271 C268 C269 104.1(16) . . ? O439 C438 N440 118.9(17) . . ? O439 C438 C436 129(2) . . ? C436 C438 N440 112.2(18) . . ? C287 C288 S289 111.2(12) . . ? O772 C771 C770 106.0(15) . . ? O187 C186 C184 119(3) . . ? N188 C186 O187 116.7(18) . . ? N188 C186 C184 124(3) . . ? N286 C287 C288 112.8(13) . . ? N286 C287 C290 114.8(15) . . ? C290 C287 C288 107.7(14) . . ? C317 C316 C315 124.9(16) . . ? C732 C733 C734 120.0 . . ? C731 C732 C733 121.4(11) . . ? C731 C732 N737 118.3(11) . . ? C733 C732 N737 120.0 . . ? C736 N737 C732 120.0 . . ? N737 C736 C738 116.0(13) . . ? C735 C736 N737 120.0 . . ? C735 C736 C738 123.9(12) . . ? C734 C735 C736 120.0 . . ? C735 C734 C733 120.0 . . ? C480 C479 C478 124.5(18) . . ? N361 C362 C363 109(2) . . ? C365 C362 N361 125.1(16) . . ? C365 C362 C363 114.5(19) . . ? C701 C700 S791 109.4(11) . . ? C101 C100 S193 110.0(18) . . ? O171 C170 N172 113(2) . . ? O171 C170 C167 128(2) . . ? C167 C170 N172 119(2) . . ? C492 C491 N490 119.3(19) . . ? N103 C101 C100 118.0(15) . . ? O102 C101 N103 123.9(15) . . ? O102 C101 C100 117.3(17) . . ? N485 C483 C478 116(2) . . ? O484 C483 N485 120.3(18) . . ? O484 C483 C478 124(2) . . ? O556 C555 C548 111.4(16) . . ? N557 C555 O556 119.1(18) . . ? N557 C555 C548 128.4(14) . . ? O372 C371 N373 121(3) . . ? O372 C371 C368 123(2) . . ? N373 C371 C368 115(2) . . ? O88 C87 N89 118(2) . . ? O88 C87 C85 120(2) . . ? N89 C87 C85 121(2) . . ? C170 N172 C173 115.9(18) . . ? C671 N673 C674 111(2) . . ? C388 N390 C391 106(2) . . ? C155 N157 C158 139(2) . . ? N769 C767 C764 122.6(14) . . ? N769 C767 O768 115.4(14) . . ? O768 C767 C764 121.9(17) . . ? O285 C284 N286 120(3) . . ? O285 C284 C282 131(2) . . ? C282 C284 N286 108(2) . . ? N14 C12 C10 120(2) . . ? O13 C12 N14 127.9(19) . . ? O13 C12 C10 112(2) . . ? N272 C273 C274 110(2) . . ? C275 C273 N272 109(2) . . ? C275 C273 C274 113.5(19) . . ? N673 C674 C675 106.4(17) . . ? N673 C674 C676 107(2) . . ? C676 C674 C675 114.6(18) . . ? N261 C262 C263 116.2(19) . . ? N261 C262 C265 108.8(18) . . ? C263 C262 C265 113(2) . . ? N794 C792 C789 124(2) . . ? N794 C792 O793 121(2) . . ? O793 C792 C789 114.4(19) . . ? N292 C290 C287 116.5(19) . . ? O291 C290 C287 120(2) . . ? O291 C290 N292 124(2) . . ? C167 C168 O169 96.5(18) . . ? N354 C311 C309 118.4(15) . . ? O312 C311 N354 125.1(18) . . ? O312 C311 C309 116.2(18) . . ? C9 C10 C12 125.4(16) . . ? C9 C10 N11 120.0 . . ? N11 C10 C12 114.6(16) . . ? C10 C9 C8 120.0 . . ? C9 C8 C7 120.0 . . ? C6 C7 C8 120.0 . . ? C7 C6 C5 125.0(12) . . ? N11 C6 C5 114.9(12) . . ? N11 C6 C7 120.0 . . ? C6 N11 C10 120.0 . . ? N62 C63 C64 113.8(17) . . ? N62 C63 C66 114.8(18) . . ? C64 C63 C66 108(2) . . ? C282 N281 C279 138(2) . . ? C592 N594 C595 111.1(18) . . ? N779 C780 C781 118.0(16) . . ? N385 C383 C379 109.7(19) . . ? O384 C383 N385 124.1(17) . . ? O384 C383 C379 125(2) . . ? N130 C131 C132 110.4(19) . . ? C293 N292 C290 115.2(18) . . ? C459 N461 C462 124(3) . . ? C159 C158 N157 113(2) . . ? O276 C275 C273 120(3) . . ? O276 C275 N277 122(3) . . ? N277 C275 C273 117(3) . . ? N567 C565 C562 115.0(18) . . ? O566 C565 N567 130.5(18) . . ? O566 C565 C562 113(2) . . ? N461 C462 C463 111(2) . . ? C465 C462 N461 118(2) . . ? C465 C462 C463 115(2) . . ? O192 C190 C189 118(2) . . ? O192 C190 N191 116(2) . . ? N191 C190 C189 126(2) . . ? C432 C431 N430 107.0(14) . . ? C559 N561 C562 130(2) . . ? C692 C693 S694 120.6(17) . . ? N58 C59 C60 117.3(15) . . ? O593 C592 C591 113(2) . . ? O593 C592 N594 130(3) . . ? N594 C592 C591 117(2) . . ? C473 N472 C470 114.8(17) . . ? N390 C391 C392 107(2) . . ? N779 C777 C775 120(2) . . ? O778 C777 C775 121(2) . . ? O778 C777 N779 118(2) . . ? O460 C459 N461 129(3) . . ? O460 C459 C458 120(3) . . ? N461 C459 C458 109(3) . . ? C284 C282 N281 124(2) . . ? C284 C282 C283 104.6(19) . . ? N281 C282 C283 110(2) . . ? N794 C795 C796 104(2) . . ? N367 C368 C369 105.2(16) . . ? C371 C368 N367 121(2) . . ? C371 C368 C369 100.1(18) . . ? O389 C388 C386 115(2) . . ? O389 C388 N390 127(2) . . ? N390 C388 C386 118(2) . . ? O96 C72 C69 113(2) . . ? N73 C72 O96 131(2) . . ? N73 C72 C69 112(2) . . ? N84 C85 C87 108(2) . . ? N84 C85 C86 110(2) . . ? C86 C85 C87 112.0(18) . . ? N161 C162 C163 108(2) . . ? C164 C162 N161 92(2) . . ? C164 C162 C163 110(2) . . ? C459 C458 N457 115(2) . . ? C462 C465 N467 111(2) . . ? O466 C465 N467 113(2) . . ? O466 C465 C462 135(2) . . ? C275 N277 C278 131(3) . . ? O40 C39 N41 122.6(19) . . ? O40 C39 C37 116(2) . . ? N41 C39 C37 120.2(16) . . ? C262 C263 C264 114.9(17) . . ? C159 N161 C162 116(2) . . ? C65 C64 C63 119(2) . . ? O61 C60 N62 120(2) . . ? O61 C60 C59 120.3(18) . . ? N62 C60 C59 119.3(19) . . ? C76 N78 C79 117(2) . . ? C142 C141 N140 125.4(12) . . ? C142 C141 C146 120.0 . . ? C146 C141 N140 114.2(12) . . ? C143 C142 C141 120.0 . . ? C144 C143 C142 120.0 . . ? C143 C144 C145 120.0 . . ? C146 C145 C144 120.0 . . ? C145 C146 C141 120.0 . . ? N147 C146 C141 120.0 . . ? N147 C146 C145 120.0 . . ? C146 N147 C148 120.0 . . ? C149 C148 N147 120.0 . . ? C155 C148 N147 111.0(17) . . ? C155 C148 C149 129.0(17) . . ? C150 C149 C148 120.0 . . ? C145 C150 S151 125.3(7) . . ? C149 C150 C145 120.0 . . ? C149 C150 S151 114.6(7) . . ? C479 C480 C482 118(2) . . ? C479 C480 C481 108(2) . . ? C482 C480 C481 108(2) . . ? O670 C669 C668 115(2) . . ? N68 C66 C63 111.9(19) . . ? O67 C66 N68 122(2) . . ? O67 C66 C63 126(2) . . ? C109 C111 N113 118.9(18) . . ? C109 C111 O112 136(2) . . ? O112 C111 N113 105(2) . . ? O77 C76 N78 123(3) . . ? O77 C76 C74 122(3) . . ? N78 C76 C74 115(2) . . ? O160 C159 C158 122(3) . . ? O160 C159 N161 128(3) . . ? N161 C159 C158 110(3) . . ? C76 C74 N73 111(2) . . ? C76 C74 C75 122(3) . . ? C75 C74 N73 104(2) . . ? N267 C265 C262 113(2) . . ? O266 C265 N267 130.6(19) . . ? O266 C265 C262 116(2) . . ? O752 S751 C750 105.4(10) . . ? O753 S751 C750 104.3(8) . . ? O753 S751 O752 114.7(13) . . ? O754 S751 C750 108.6(8) . . ? O754 S751 O752 108.1(13) . . ? O754 S751 O753 115.1(15) . . ? C676 N678 C679 114.5(17) . . ? N678 C679 C680 100.7(15) . . ? N678 C679 C684 121.6(16) . . ? C680 C679 C684 108.5(17) . . ? C681 C680 C679 111.1(13) . . ? C682 C681 C680 111.5(14) . . ? C682 C681 C683 108.6(15) . . ? C683 C681 C680 110.6(14) . . ? C115 C114 N113 121.7(10) . . ? C115 C114 C118 120.0 . . ? C118 C114 N113 118.0(10) . . ? C116 C115 C114 120.0 . . ? C115 C116 C117 120.0 . . ? C119 C117 C116 120.0 . . ? C117 C119 C118 120.0 . . ? C119 C118 C114 120.0 . . ? N120 C118 C114 120.0 . . ? N120 C118 C119 120.0 . . ? C121 N120 C118 120.0 . . ? N120 C121 C122 120.0 . . ? N120 C121 C128 109.4(13) . . ? C122 C121 C128 130.5(13) . . ? C123 C122 C121 120.0 . . ? C119 C123 S124 119.8(7) . . ? C122 C123 C119 120.0 . . ? C122 C123 S124 120.1(7) . . ? O426 S424 C423 101.2(10) . . ? O426 S424 O425 121.9(14) . . ? O426 S424 O427 116.5(12) . . ? O425 S424 C423 107.0(11) . . ? O425 S424 O427 97.0(15) . . ? O427 S424 C423 113.5(10) . . ? C174 N176 C177 111(2) . . ? O175 C174 N176 131(3) . . ? O175 C174 C173 113(4) . . ? N176 C174 C173 115(3) . . ? C605 C604 N603 105.0(13) . . ? C364 C363 C362 121.4(18) . . ? O125 S124 C123 90.8(13) . . ? O125 S124 O127 128.2(16) . . ? O125 S124 O126 104.2(16) . . ? O127 S124 C123 109.4(11) . . ? O126 S124 C123 98.3(9) . . ? O126 S124 O127 118.4(14) . . ? N172 C173 C174 108(2) . . ? C436 N437 C432 120.0 . . ? C438 C436 N437 124.2(15) . . ? C438 C436 C435 115.8(15) . . ? C435 C436 N437 120.0 . . ? C436 C435 C434 120.0 . . ? C433 C434 C435 120.0 . . ? C432 C433 C434 120.0 . . ? N437 C432 C431 119.5(14) . . ? C433 C432 C431 120.5(14) . . ? C433 C432 N437 120.0 . . ? O53 S52 C51 100.3(14) . . ? O53 S52 O55 116.1(16) . . ? O53 S52 O54 116.0(15) . . ? O55 S52 C51 98.6(12) . . ? O55 S52 O54 115.5(13) . . ? O54 S52 C51 106.8(11) . . ? N78 C79 C82 116(2) . . ? N78 C79 C80 110.1(18) . . ? C82 C79 C80 101.7(18) . . ? N355 C358 C359 110.6(15) . . ? C300 S393 S394 49.3(6) . . ? C300 S393 C392 96.1(11) . . ? C392 S393 S394 51.2(9) . . ? N361 C359 C358 107.8(19) . . ? O360 C359 N361 131.1(17) . . ? O360 C359 C358 118.3(17) . . ? C455 N457 C458 125(2) . . ? N557 C558 C559 114.4(17) . . ? N561 C559 C558 118(2) . . ? O560 C559 N561 128(2) . . ? O560 C559 C558 113(2) . . ? C555 N557 C558 125.8(16) . . ? N547 C548 C555 112.8(9) . . ? C549 C548 C555 126.7(9) . . ? C549 C548 N547 120.0 . . ? C548 C549 C550 120.0 . . ? C549 C550 S551 113.2(7) . . ? C545 C550 S551 126.5(7) . . ? C545 C550 C549 120.0 . . ? C550 C545 C544 120.0 . . ? C546 C545 C550 120.0 . . ? C546 C545 C544 120.0 . . ? C545 C546 N547 120.0 . . ? C541 C546 N547 120.0 . . ? C541 C546 C545 120.0 . . ? C546 C541 N540 113.6(7) . . ? C542 C541 N540 126.3(7) . . ? C542 C541 C546 120.0 . . ? C541 C542 C543 120.0 . . ? C542 C543 C544 120.0 . . ? C543 C544 C545 120.0 . . ? N561 C562 C565 110.0(17) . . ? N561 C562 C563 106.4(17) . . ? C563 C562 C565 114.9(19) . . ? N303 C304 C305 114.6(19) . . ? C301 N303 C304 123.9(19) . . ? C708 C709 N710 120.0 . . ? C711 C709 C708 122.8(14) . . ? C711 C709 N710 117.0(14) . . ? C707 C708 C709 120.0 . . ? C708 C707 C706 120.0 . . ? C705 C706 C707 120.0 . . ? C706 C705 C704 126.2(12) . . ? N710 C705 C704 113.7(12) . . ? N710 C705 C706 120.0 . . ? C705 N710 C709 120.0 . . ? N713 C711 C709 119.7(15) . . ? O712 C711 N713 120.2(16) . . ? O712 C711 C709 120.0(17) . . ? O452 S451 C450 103.7(13) . . ? O454 S451 C450 99.0(12) . . ? O454 S451 O452 118.2(14) . . ? O454 S451 O453 124.5(15) . . ? O453 S451 C450 84.7(10) . . ? O453 S451 O452 114.3(14) . . ? C356 N355 C358 122.0(15) . . ? C349 C350 S351 116.6(6) . . ? C345 C350 S351 122.9(6) . . ? C350 C349 C348 120.0 . . ? C349 C348 C356 122.0(11) . . ? N347 C348 C349 120.0 . . ? N347 C348 C356 117.8(11) . . ? C348 N347 C346 120.0 . . ? N347 C346 C341 120.0 . . ? C345 C346 N347 120.0 . . ? C345 C346 C341 120.0 . . ? C346 C345 C350 120.0 . . ? C344 C345 C350 120.0 . . ? C344 C345 C346 120.0 . . ? C345 C344 C343 120.0 . . ? C344 C343 C342 120.0 . . ? C343 C342 C341 120.0 . . ? C346 C341 N340 115.8(7) . . ? C342 C341 N340 124.0(7) . . ? C342 C341 C346 120.0 . . ? C258 N257 C255 114.2(15) . . ? N257 C255 C248 113.1(16) . . ? O256 C255 N257 127.3(17) . . ? O256 C255 C248 119.6(19) . . ? O685 C684 C679 127(3) . . ? O685 C684 N686 118(2) . . ? N686 C684 C679 113(2) . . ? C335 C334 C333 121.7(19) . . ? C334 C335 C336 120.6(17) . . ? C334 C333 C332 125.9(17) . . ? N337 C332 C331 114.2(15) . . ? N337 C332 C333 112.7(19) . . ? C333 C332 C331 133.0(18) . . ? C301 C300 S393 112.7(14) . . ? C301 C300 S394 110.0(15) . . ? S394 C300 S393 79.5(9) . . ? N303 C301 O302 115(2) . . ? N303 C301 C300 117(2) . . ? O302 C301 C300 127(2) . . ? N157 C155 C148 137(3) . . ? N157 C155 O156 111(3) . . ? O153 S151 C150 96.6(10) . . ? O153 S151 O152 121.3(12) . . ? O153 S151 O154 117.0(12) . . ? O152 S151 C150 99.4(11) . . ? O152 S151 O154 115.0(13) . . ? O154 S151 C150 100.1(9) . . ? C238 N240 C241 127.0(12) . . ? O239 C238 N240 128.2(13) . . ? O239 C238 C236 114.1(16) . . ? N240 C238 C236 117.7(15) . . ? C249 C250 S251 117.0(6) . . ? C245 C250 S251 123.0(6) . . ? C250 C249 C248 120.0 . . ? C249 C248 C255 117.6(11) . . ? C249 C248 N247 120.0 . . ? N247 C248 C255 122.3(11) . . ? C246 N247 C248 120.0 . . ? N247 C246 C241 120.0 . . ? C245 C246 N247 120.0 . . ? C245 C246 C241 120.0 . . ? C246 C245 C250 120.0 . . ? C246 C245 C244 120.0 . . ? C244 C245 C250 120.0 . . ? C245 C244 C243 120.0 . . ? C242 C243 C244 120.0 . . ? C241 C242 C243 120.0 . . ? C246 C241 N240 114.8(7) . . ? C242 C241 N240 125.1(7) . . ? C242 C241 C246 120.0 . . ? O129 C128 C121 102(2) . . ? N130 C128 O129 140(2) . . ? N130 C128 C121 118(2) . . ? C128 N130 C131 115(2) . . ? C662 C663 C664 134(2) . . ? C233 C234 C235 120.0 . . ? C232 C233 C234 120.0 . . ? C233 C232 C231 129.9(12) . . ? C233 C232 N237 120.0 . . ? N237 C232 C231 110.1(12) . . ? C236 N237 C232 120.0 . . ? N237 C236 C238 115.8(12) . . ? N237 C236 C235 120.0 . . ? C235 C236 C238 124.1(12) . . ? C236 C235 C234 120.0 . . ? O758 C757 C755 111.0(18) . . ? O758 C757 N759 128.6(16) . . ? N759 C757 C755 119.9(16) . . ? C562 C563 C564 109.1(19) . . ? N413 C411 C409 114.9(19) . . ? O412 C411 C409 125(2) . . ? O412 C411 N413 120(2) . . ? C300 S394 S393 51.2(7) . . ? C300 S394 C392 102.9(12) . . ? C392 S394 S393 56.9(9) . . ? O366 C365 N367 117(2) . . ? O366 C365 C362 130(2) . . ? C362 C365 N367 113(2) . . ? C687 N686 C684 119(2) . . ? C764 C765 C766 109(2) . . ? N84 C82 C79 125(4) . . ? N84 C82 O83 122(3) . . ? O83 C82 C79 111(3) . . ? N355 C356 C348 121.8(18) . . ? N355 C356 O357 124.6(15) . . ? O357 C356 C348 113.4(18) . . ? C464 C463 C462 121(2) . . ? N686 C687 C688 112(2) . . ? N686 C687 C689 106(2) . . ? C689 C687 C688 108(2) . . ? C177 C178 C179 114.2(19) . . ? N783 C781 C780 121.2(18) . . ? O782 C781 N783 119(2) . . ? O782 C781 C780 119.3(19) . . ? C391 C392 S393 87.8(16) . . ? C391 C392 S394 131(2) . . ? S394 C392 S393 71.9(10) . . ? C180 C179 C178 113.8(18) . . ? C181 N183 C184 116(2) . . ? C689 N691 C692 118(3) . . ? N740 C738 C736 115.9(15) . . ? O739 C738 N740 124.0(13) . . ? O739 C738 C736 118.2(17) . . ? C81 C80 C79 117(2) . . ? N277 C278 C279 94(3) . . ? N281 C279 C278 127(3) . . ? O280 C279 N281 111(4) . . ? O280 C279 C278 121(3) . . ? O182 C181 N183 127(3) . . ? O182 C181 C177 123.1(19) . . ? N183 C181 C177 110(3) . . ? N166 C164 C162 109(3) . . ? O165 C164 N166 118(3) . . ? O165 C164 C162 133(4) . . ? N603 C601 C600 136.0(19) . . ? N603 C601 O602 111.4(16) . . ? O602 C601 C600 111.5(16) . . ? N257 C258 C259 112.1(18) . . ? N678 C676 C674 115(2) . . ? N678 C676 O677 125(2) . . ? O677 C676 C674 120(2) . . ? C170 C167 N166 110.3(17) . . ? C170 C167 C168 126(2) . . ? C168 C167 N166 98.3(16) . . ? O429 C428 N430 122(3) . . ? O429 C428 C421 121(2) . . ? N430 C428 C421 117(3) . . ? C382 C381 C380 107(2) . . ? O797 C796 C795 130(3) . . ? O797 C796 O798 131(4) . . ? O798 C796 C795 99(3) . . ? N176 C177 C178 109(2) . . ? N176 C177 C181 118(2) . . ? C178 C177 C181 113(2) . . ? N691 C689 C687 122(3) . . ? O690 C689 C687 109(3) . . ? O690 C689 N691 128(3) . . ? 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 S791 C790 1.772(17) . ? S791 C700 1.832(13) . ? S289 C200 1.809(15) . ? S289 C288 1.764(17) . ? S193 C194 1.736(16) . ? S193 C100 1.72(2) . ? S597 C500 1.764(17) . ? S597 C596 1.794(16) . ? S493 C400 1.837(15) . ? S493 C492 1.95(2) . ? S95 C94 1.760(16) . ? S95 C1 1.821(16) . ? S524 C523 1.839(7) . ? S524 O527 1.530(15) . ? S524 O525 1.524(14) . ? S524 O526 1.429(12) . ? S224 O225 1.365(11) . ? S224 C223 1.821(6) . ? S224 O227 1.368(16) . ? S224 O226 1.522(12) . ? S723 C722 1.757(14) . ? S723 O726 1.460(12) . ? S723 O725 1.486(12) . ? S723 O724 1.481(12) . ? S324 O327 1.451(12) . ? S324 C323 1.814(11) . ? S324 O326 1.461(15) . ? S324 O325 1.402(16) . ? S551 O552 1.524(11) . ? S551 O554 1.463(13) . ? S551 O553 1.470(19) . ? S551 C550 1.796(9) . ? S251 O254 1.465(13) . ? S251 O252 1.374(15) . ? S251 O253 1.528(15) . ? S251 C250 1.796(8) . ? S351 O313 1.381(11) . ? S351 O353 1.519(17) . ? S351 O352 1.472(14) . ? S351 C350 1.868(9) . ? S25 C24 1.839(9) . ? S25 O27 1.503(13) . ? S25 O28 1.568(15) . ? S25 O26 1.429(18) . ? S694 C600 1.459(12) . ? S694 C693 1.74(2) . ? S624 C623 1.748(9) . ? S624 O625 1.479(15) . ? S624 O626 1.287(16) . ? S624 O627 1.524(15) . ? N513 C514 1.382(13) . ? N513 C511 1.266(16) . ? O639 C638 1.258(18) . ? S651 C650 1.812(9) . ? S651 O654 1.604(16) . ? S651 O652 1.559(16) . ? S651 O653 1.568(16) . ? N210 C205 1.349(16) . ? N210 C209 1.332(18) . ? O212 C211 1.198(15) . ? O612 C611 1.170(14) . ? O512 C511 1.274(14) . ? N640 C638 1.31(2) . ? N640 C641 1.405(13) . ? C514 C515 1.3900 . ? C514 C519 1.3900 . ? C515 C516 1.3900 . ? C516 C517 1.3900 . ? C517 C518 1.3900 . ? C518 C519 1.3900 . ? C518 C523 1.3900 . ? C519 N520 1.3900 . ? N520 C521 1.3900 . ? C521 C522 1.3900 . ? C521 C528 1.466(15) . ? C522 C523 1.3900 . ? C205 C206 1.363(18) . ? C205 C204 1.456(18) . ? N510 C509 1.3900 . ? N510 C505 1.3900 . ? C509 C508 1.3900 . ? C509 C511 1.475(15) . ? C508 C507 1.3900 . ? C507 C506 1.3900 . ? C506 C505 1.3900 . ? C505 C504 1.455(13) . ? N230 C228 1.234(19) . ? N230 C231 1.364(19) . ? N213 C214 1.404(11) . ? N213 C211 1.421(17) . ? N610 C609 1.415(19) . ? N610 C605 1.345(18) . ? N354 C314 1.426(18) . ? N354 C311 1.289(18) . ? N613 C611 1.357(16) . ? N613 C614 1.367(16) . ? O660 C659 1.177(15) . ? C722 C721 1.29(2) . ? C722 C718 1.522(19) . ? N740 C741 1.412(12) . ? N740 C738 1.309(18) . ? O758 C757 1.219(18) . ? N713 C714 1.385(13) . ? N713 C711 1.326(18) . ? O729 C728 1.26(2) . ? C209 C208 1.374(18) . ? C209 C211 1.51(2) . ? O539 C538 1.209(19) . ? N503 C504 1.448(13) . ? N503 C501 1.262(19) . ? O529 C528 1.206(15) . ? N337 C336 1.379(18) . ? N337 C332 1.388(19) . ? C609 C611 1.47(2) . ? C609 C608 1.47(2) . ? C636 C635 1.3900 . ? C636 N637 1.3900 . ? C636 C638 1.547(15) . ? C635 C634 1.3900 . ? C634 C633 1.3900 . ? C633 C632 1.3900 . ? C632 N637 1.3900 . ? C632 C631 1.446(17) . ? N530 C531 1.441(15) . ? N530 C528 1.354(16) . ? N410 C409 1.3900 . ? N410 C405 1.3900 . ? C409 C408 1.3900 . ? C409 C411 1.46(2) . ? C408 C407 1.3900 . ? C407 C406 1.3900 . ? C406 C405 1.3900 . ? C405 C404 1.351(17) . ? O71 C70 1.456(17) . ? O339 C338 1.165(16) . ? O229 C228 1.309(19) . ? N340 C338 1.322(19) . ? N340 C341 1.468(16) . ? N585 C586 1.531(16) . ? N585 C583 1.392(19) . ? N719 C727 1.223(13) . ? N719 C720 1.324(19) . ? O629 C628 1.231(19) . ? C208 C207 1.313(16) . ? O570 C569 1.500(17) . ? C400 C401 1.57(2) . ? O572 C571 1.121(15) . ? N68 C69 1.58(2) . ? N68 C66 1.31(2) . ? O312 C311 1.252(16) . ? O094 C773 1.296(17) . ? N537 C536 1.3900 . ? N537 C532 1.3900 . ? C536 C535 1.3900 . ? C536 C538 1.534(13) . ? C535 C534 1.3900 . ? C534 C533 1.3900 . ? C533 C532 1.3900 . ? C532 C531 1.498(13) . ? O098 C271 1.26(2) . ? C641 C642 1.3900 . ? C641 C646 1.3900 . ? C642 C643 1.3900 . ? C643 C644 1.3900 . ? C644 C645 1.3900 . ? C645 C646 1.3900 . ? C645 C650 1.3900 . ? C646 N647 1.3900 . ? N647 C648 1.3900 . ? C648 C649 1.3900 . ? C648 C655 1.417(19) . ? C649 C650 1.3900 . ? C721 C720 1.50(2) . ? O61 C60 1.232(17) . ? N703 C701 1.352(18) . ? N703 C704 1.468(18) . ? C201 O202 1.179(16) . ? C201 N203 1.396(19) . ? C201 C200 1.490(19) . ? N730 C728 1.401(17) . ? N730 C731 1.474(17) . ? C223 C222 1.3900 . ? C223 C218 1.3900 . ? C222 C221 1.3900 . ? C221 N220 1.3900 . ? C221 C228 1.528(16) . ? N220 C219 1.3900 . ? C219 C218 1.3900 . ? C219 C214 1.3900 . ? C218 C217 1.3900 . ? C217 C216 1.3900 . ? C216 C215 1.3900 . ? C215 C214 1.3900 . ? O762 C761 1.223(19) . ? N361 C362 1.41(2) . ? N361 C359 1.38(2) . ? N630 C628 1.32(2) . ? N630 C631 1.466(19) . ? C206 C207 1.434(18) . ? N261 C259 1.33(2) . ? N261 C262 1.39(2) . ? O666 C665 1.249(18) . ? N4 C2 1.21(2) . ? N4 C5 1.467(17) . ? O402 C401 1.224(16) . ? C615 C614 1.33(2) . ? C615 C616 1.43(2) . ? N540 C538 1.40(2) . ? N540 C541 1.396(14) . ? N747 C755 1.3900 . ? N747 C746 1.3900 . ? C755 C756 1.3900 . ? C755 C757 1.557(17) . ? C756 C750 1.3900 . ? C750 C745 1.3900 . ? C750 S751 1.851(9) . ? C745 C746 1.3900 . ? C745 C744 1.3900 . ? C746 C741 1.3900 . ? C741 C742 1.3900 . ? C742 C743 1.3900 . ? C743 C744 1.3900 . ? O787 C786 1.215(19) . ? N567 C568 1.486(18) . ? N567 C565 1.34(2) . ? O739 C738 1.247(16) . ? N759 C760 1.361(17) . ? N759 C757 1.262(19) . ? C605 C606 1.39(2) . ? C605 C604 1.51(2) . ? C569 C568 1.56(2) . ? O702 C701 1.248(16) . ? O502 C501 1.243(17) . ? C404 N403 1.489(17) . ? N403 C401 1.283(17) . ? O471 C470 1.15(2) . ? C714 C727 1.3900 . ? C714 C715 1.3900 . ? C727 C718 1.3900 . ? C718 C717 1.3900 . ? C717 C716 1.3900 . ? C716 C715 1.3900 . ? N657 C655 1.308(19) . ? N657 C658 1.41(2) . ? O329 C328 1.253(17) . ? C586 C588 1.58(2) . ? C586 C587 1.560(19) . ? O187 C186 1.37(2) . ? C204 N203 1.422(16) . ? N590 C588 1.264(19) . ? N590 C591 1.495(18) . ? C336 C338 1.533(12) . ? C336 C335 1.48(2) . ? N774 C775 1.39(2) . ? N774 C773 1.32(2) . ? N763 C764 1.397(19) . ? N763 C761 1.324(19) . ? O30 C29 1.182(14) . ? C583 C579 1.38(2) . ? C583 O584 1.224(19) . ? C659 N661 1.351(19) . ? C659 C658 1.45(2) . ? N769 C770 1.42(2) . ? N769 C767 1.280(18) . ? C728 C720 1.52(2) . ? N31 C32 1.411(11) . ? N31 C29 1.272(17) . ? C628 C621 1.468(18) . ? O366 C365 1.31(2) . ? N467 C469 1.373(18) . ? N467 C465 1.50(3) . ? O589 C588 1.284(18) . ? O208 C320 1.40(2) . ? C614 C619 1.351(17) . ? N783 C784 1.38(2) . ? N783 C781 1.38(2) . ? N413 C414 1.455(19) . ? N413 C411 1.33(2) . ? O439 C438 1.215(18) . ? O370 C369 1.423(18) . ? O96 C72 1.33(3) . ? C576 N578 1.283(17) . ? C576 C574 1.40(2) . ? C576 O577 1.369(16) . ? C69 C70 1.50(2) . ? C69 C72 1.62(2) . ? N14 C15 1.285(17) . ? N14 C12 1.33(2) . ? O92 C91 1.142(19) . ? C623 C618 1.3900 . ? C623 C622 1.3900 . ? C618 C619 1.3900 . ? C618 C617 1.427(18) . ? C619 N620 1.3900 . ? N620 C621 1.3900 . ? C621 C622 1.3900 . ? O412 C411 1.25(2) . ? N661 C662 1.427(19) . ? N378 C376 1.33(2) . ? N378 C379 1.393(17) . ? N578 C579 1.430(19) . ? C574 N573 1.389(17) . ? C574 C575 1.633(18) . ? O656 C655 1.265(19) . ? N485 C486 1.289(18) . ? N485 C483 1.34(2) . ? O88 C87 1.24(2) . ? C500 C501 1.60(2) . ? N103 C104 1.57(2) . ? N103 C101 1.335(19) . ? O372 C371 1.24(2) . ? C571 C568 1.57(2) . ? C571 N573 1.397(18) . ? C790 C789 1.54(2) . ? C319 N320 1.3900 . ? C319 C318 1.3900 . ? C319 C314 1.348(18) . ? N320 C321 1.3900 . ? C321 C322 1.3900 . ? C321 C328 1.546(17) . ? C322 C323 1.3900 . ? C323 C318 1.3900 . ? C318 C317 1.440(16) . ? C231 C232 1.551(17) . ? C662 C665 1.50(2) . ? C662 C663 1.47(2) . ? C136 C135 1.3900 . ? C136 N137 1.3900 . ? C136 C138 1.52(2) . ? C135 C134 1.3900 . ? C134 C133 1.3900 . ? C133 C132 1.3900 . ? C132 N137 1.3900 . ? C132 C131 1.412(18) . ? C606 C607 1.32(2) . ? N385 C386 1.516(19) . ? N385 C383 1.36(2) . ? O270 C269 1.34(2) . ? N788 C789 1.49(2) . ? N788 C786 1.51(2) . ? N58 C56 1.329(19) . ? N58 C59 1.45(2) . ? C775 C777 1.57(3) . ? C775 C776 1.52(3) . ? N140 C138 1.20(3) . ? N140 C141 1.45(2) . ? N477 C475 1.26(2) . ? N477 C478 1.367(17) . ? O13 C12 1.18(2) . ? N440 C441 1.432(17) . ? N440 C438 1.37(2) . ? O102 C101 1.271(19) . ? C486 C488 1.55(2) . ? C486 C487 1.54(2) . ? N267 C268 1.42(2) . ? N267 C265 1.34(2) . ? O139 C138 1.27(2) . ? N367 C368 1.506(18) . ? N367 C365 1.40(2) . ? O160 C159 1.21(3) . ? C608 C607 1.42(2) . ? N490 C488 1.35(2) . ? N490 C491 1.46(2) . ? N110 C109 1.3900 . ? N110 C105 1.3900 . ? C109 C108 1.3900 . ? C109 C111 1.23(3) . ? C108 C107 1.3900 . ? C107 C106 1.3900 . ? C106 C105 1.3900 . ? C105 C104 1.51(2) . ? O556 C555 1.338(17) . ? N373 C374 1.45(2) . ? N373 C371 1.33(2) . ? C315 C314 1.43(2) . ? C315 C316 1.39(2) . ? C320 C469 1.59(2) . ? N330 C331 1.389(19) . ? N330 C328 1.26(2) . ? C665 N667 1.36(2) . ? C42 C43 1.3900 . ? C42 C47 1.3900 . ? C42 N41 1.366(16) . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C46 C51 1.3900 . ? C47 N48 1.3900 . ? N48 C49 1.3900 . ? C49 C50 1.3900 . ? C49 C56 1.32(2) . ? C50 C51 1.3900 . ? C51 S52 1.831(14) . ? C184 C186 1.42(2) . ? C184 C185 1.555(19) . ? C184 N183 1.420(12) . ? C374 C376 1.46(3) . ? C374 C375 1.51(2) . ? O772 C771 1.378(16) . ? O171 C170 1.25(2) . ? C701 C700 1.52(2) . ? C94 C90 1.46(2) . ? C580 C579 1.65(2) . ? C580 C581 1.53(2) . ? N794 C792 1.20(2) . ? N794 C795 1.48(2) . ? C591 C596 1.48(2) . ? C591 C592 1.61(3) . ? N188 C189 1.53(2) . ? N188 C186 1.24(2) . ? C731 C732 1.366(14) . ? C194 C189 1.57(2) . ? C764 C767 1.549(18) . ? C764 C765 1.55(2) . ? C259 O260 1.36(2) . ? C259 C258 1.44(3) . ? C271 N272 1.280(19) . ? C271 C268 1.60(2) . ? N310 C309 1.3900 . ? N310 C305 1.3900 . ? C309 C308 1.3900 . ? C309 C311 1.46(2) . ? C308 C307 1.3900 . ? C307 C306 1.3900 . ? C306 C305 1.3900 . ? C305 C304 1.420(18) . ? O384 C383 1.20(2) . ? N62 C63 1.43(2) . ? N62 C60 1.255(19) . ? O768 C767 1.332(19) . ? N89 C90 1.53(2) . ? N89 C87 1.32(2) . ? C32 C33 1.470(16) . ? C761 C760 1.53(2) . ? C789 C792 1.50(2) . ? O429 C428 1.20(3) . ? O169 C168 1.57(3) . ? C600 C601 1.58(2) . ? C90 C91 1.55(3) . ? N779 C780 1.33(2) . ? N779 C777 1.38(2) . ? N84 C85 1.35(2) . ? N84 C82 1.29(4) . ? O40 C39 1.228(18) . ? O489 C488 1.32(2) . ? N286 C287 1.456(19) . ? N286 C284 1.51(3) . ? C455 C448 1.46(2) . ? C455 N457 1.23(2) . ? C455 O456 1.27(2) . ? N603 C604 1.51(2) . ? N603 C601 1.39(2) . ? C444 C443 1.3900 . ? C444 C445 1.3900 . ? C443 C442 1.3900 . ? C442 C441 1.3900 . ? C441 C446 1.3900 . ? C446 C445 1.3900 . ? C446 N447 1.3900 . ? C445 C450 1.3900 . ? C450 C449 1.3900 . ? C450 S451 1.849(14) . ? C449 C448 1.3900 . ? C448 N447 1.3900 . ? O3 C2 1.258(18) . ? C331 C332 1.47(2) . ? C386 C388 1.61(2) . ? C386 C387 1.47(2) . ? C770 C773 1.44(2) . ? C770 C771 1.66(2) . ? O285 C284 1.22(3) . ? N430 C431 1.58(2) . ? N430 C428 1.33(3) . ? C786 C784 1.48(3) . ? C56 O57 1.269(19) . ? C616 C617 1.36(2) . ? C376 O377 1.16(2) . ? N41 C39 1.28(2) . ? N166 C164 1.44(3) . ? N166 C167 1.62(2) . ? N73 C72 1.20(2) . ? N73 C74 1.67(3) . ? C581 C582 1.48(2) . ? C35 C34 1.3900 . ? C35 C36 1.3900 . ? C34 C33 1.3900 . ? C33 N38 1.3900 . ? N38 C37 1.3900 . ? C37 C36 1.3900 . ? C37 C39 1.44(2) . ? C704 C705 1.427(19) . ? C475 C473 1.50(3) . ? C475 O476 1.107(19) . ? C15 C16 1.3900 . ? C15 C20 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 N21 1.3900 . ? N21 C22 1.3900 . ? C22 C23 1.3900 . ? C22 C29 1.52(2) . ? C23 C24 1.3900 . ? C414 C415 1.3900 . ? C414 C419 1.3900 . ? C415 C416 1.3900 . ? C416 C417 1.3900 . ? C417 C418 1.3900 . ? C418 C419 1.3900 . ? C418 C423 1.3900 . ? C419 N420 1.3900 . ? N420 C421 1.3900 . ? C421 C422 1.3900 . ? C421 C428 1.33(3) . ? C422 C423 1.3900 . ? C423 S424 1.838(13) . ? C692 C693 1.60(3) . ? C692 N691 1.38(3) . ? C469 C470 1.62(3) . ? C1 C2 1.52(2) . ? C189 C190 1.47(3) . ? C379 C380 1.571(18) . ? C379 C383 1.40(2) . ? C492 C491 1.23(2) . ? O484 C483 1.24(2) . ? C671 C668 1.57(2) . ? C671 N673 1.18(2) . ? C671 O672 1.33(2) . ? N113 C111 1.42(2) . ? N113 C114 1.47(2) . ? C269 C268 1.62(3) . ? C470 N472 1.47(3) . ? C668 N667 1.44(2) . ? C668 C669 1.57(2) . ? C380 C381 1.59(2) . ? O389 C388 1.27(2) . ? C91 N93 1.35(2) . ? C473 N472 1.43(2) . ? C473 C474 1.42(2) . ? N272 C273 1.46(2) . ? C784 C785 1.37(2) . ? C478 C479 1.56(2) . ? C478 C483 1.56(2) . ? O778 C777 1.24(2) . ? C317 C316 1.37(2) . ? C369 C368 1.63(3) . ? C5 C6 1.526(18) . ? O192 C190 1.35(3) . ? C438 C436 1.320(19) . ? C288 C287 1.58(2) . ? C287 C290 1.54(3) . ? C675 C674 1.52(2) . ? C733 C732 1.3900 . ? C733 C734 1.3900 . ? C732 N737 1.3900 . ? N737 C736 1.3900 . ? C736 C735 1.3900 . ? C736 C738 1.443(16) . ? C735 C734 1.3900 . ? C479 C480 1.43(3) . ? C362 C363 1.58(2) . ? C362 C365 1.34(3) . ? N191 C190 1.39(2) . ? C100 C101 1.46(2) . ? C170 N172 1.47(3) . ? C170 C167 1.35(3) . ? O77 C76 1.23(2) . ? O593 C592 1.30(3) . ? C555 N557 1.31(2) . ? C555 C548 1.52(2) . ? C371 C368 1.40(3) . ? C87 C85 1.51(3) . ? N172 C173 1.48(3) . ? O129 C128 1.24(2) . ? O566 C565 1.20(2) . ? N673 C674 1.40(2) . ? N390 C391 1.35(2) . ? N390 C388 1.33(3) . ? O112 C111 1.33(2) . ? N157 C158 1.55(2) . ? N157 C155 1.19(3) . ? C284 C282 1.38(3) . ? C12 C10 1.503(19) . ? C273 C275 1.43(2) . ? C273 C274 1.52(2) . ? C674 C676 1.43(3) . ? C262 C263 1.53(2) . ? C262 C265 1.57(3) . ? C792 O793 1.35(2) . ? C290 N292 1.44(2) . ? C290 O291 1.19(2) . ? O276 C275 1.25(2) . ? O460 C459 1.16(3) . ? C168 C167 1.55(3) . ? C10 C9 1.3900 . ? C10 N11 1.3900 . ? C9 C8 1.3900 . ? C8 C7 1.3900 . ? C7 C6 1.3900 . ? C6 N11 1.3900 . ? C63 C64 1.48(3) . ? C63 C66 1.52(2) . ? N281 C282 1.42(3) . ? N281 C279 1.44(3) . ? N594 C592 1.38(3) . ? N594 C595 1.54(2) . ? C780 C781 1.52(3) . ? C131 N130 1.38(2) . ? O67 C66 1.27(2) . ? N292 C293 1.41(3) . ? N461 C462 1.61(3) . ? N461 C459 1.28(2) . ? C158 C159 1.45(2) . ? C275 N277 1.35(3) . ? C364 C363 1.53(2) . ? C565 C562 1.54(2) . ? C462 C465 1.49(2) . ? C462 C463 1.62(3) . ? C431 C432 1.449(19) . ? O165 C164 1.18(3) . ? N561 C559 1.27(2) . ? N561 C562 1.42(3) . ? O266 C265 1.20(2) . ? C59 C60 1.516(19) . ? C391 C392 1.53(2) . ? C459 C458 1.37(2) . ? C282 C283 1.52(2) . ? C795 C796 1.49(4) . ? C85 C86 1.48(2) . ? C162 N161 1.48(3) . ? C162 C163 1.53(2) . ? C162 C164 1.45(4) . ? C458 N457 1.56(2) . ? O466 C465 1.20(3) . ? N277 C278 1.51(3) . ? C263 C264 1.58(2) . ? N161 C159 1.38(2) . ? C64 C65 1.13(2) . ? N78 C76 1.29(3) . ? N78 C79 1.46(2) . ? C141 C142 1.3900 . ? C141 C146 1.3900 . ? C142 C143 1.3900 . ? C143 C144 1.3900 . ? C144 C145 1.3900 . ? C145 C146 1.3900 . ? C145 C150 1.3900 . ? C146 N147 1.3900 . ? N147 C148 1.3900 . ? C148 C149 1.3900 . ? C148 C155 1.34(3) . ? C149 C150 1.3900 . ? C150 S151 1.860(13) . ? C480 C482 1.51(2) . ? C480 C481 1.55(2) . ? C669 O670 1.43(2) . ? C76 C74 1.44(4) . ? C74 C75 1.59(2) . ? S751 O752 1.52(2) . ? S751 O753 1.340(17) . ? S751 O754 1.290(16) . ? N678 C679 1.54(3) . ? N678 C676 1.37(2) . ? C679 C680 1.59(2) . ? C679 C684 1.62(2) . ? C680 C681 1.55(2) . ? C682 C681 1.47(2) . ? C681 C683 1.530(18) . ? C114 C115 1.3900 . ? C114 C118 1.3900 . ? C115 C116 1.3900 . ? C116 C117 1.3900 . ? C117 C119 1.3900 . ? C119 C118 1.3900 . ? C119 C123 1.3900 . ? C118 N120 1.3900 . ? N120 C121 1.3900 . ? C121 C122 1.3900 . ? C121 C128 1.55(2) . ? C122 C123 1.3900 . ? C123 S124 1.886(13) . ? S424 O426 1.377(14) . ? S424 O425 1.42(2) . ? S424 O427 1.50(2) . ? O175 C174 1.06(3) . ? N176 C174 1.43(4) . ? N176 C177 1.50(3) . ? C174 C173 1.54(2) . ? S124 O125 1.477(16) . ? S124 O127 1.548(15) . ? S124 O126 1.541(18) . ? N437 C436 1.3900 . ? N437 C432 1.3900 . ? C436 C435 1.3900 . ? C435 C434 1.3900 . ? C434 C433 1.3900 . ? C433 C432 1.3900 . ? S52 O53 1.542(17) . ? S52 O55 1.617(19) . ? S52 O54 1.623(18) . ? C79 C82 1.50(3) . ? C79 C80 1.65(3) . ? C358 C359 1.57(3) . ? C358 N355 1.429(19) . ? S393 C300 1.73(2) . ? S393 S394 2.183(14) . ? S393 C392 1.92(2) . ? O360 C359 1.17(2) . ? O560 C559 1.23(2) . ? C558 C559 1.545(19) . ? C558 N557 1.44(2) . ? N547 C548 1.3900 . ? N547 C546 1.3900 . ? C548 C549 1.3900 . ? C549 C550 1.3900 . ? C550 C545 1.3900 . ? C545 C546 1.3900 . ? C545 C544 1.3900 . ? C546 C541 1.3900 . ? C541 C542 1.3900 . ? C542 C543 1.3900 . ? C543 C544 1.3900 . ? C562 C563 1.54(2) . ? C304 N303 1.41(2) . ? N303 C301 1.22(2) . ? C709 C708 1.3900 . ? C709 N710 1.3900 . ? C709 C711 1.372(18) . ? C708 C707 1.3900 . ? C707 C706 1.3900 . ? C706 C705 1.3900 . ? C705 N710 1.3900 . ? O712 C711 1.264(15) . ? O302 C301 1.355(19) . ? S451 O452 1.60(2) . ? S451 O454 1.525(19) . ? S451 O453 1.59(2) . ? N355 C356 1.29(2) . ? C350 C349 1.3900 . ? C350 C345 1.3900 . ? C349 C348 1.3900 . ? C348 N347 1.3900 . ? C348 C356 1.428(18) . ? N347 C346 1.3900 . ? C346 C345 1.3900 . ? C346 C341 1.3900 . ? C345 C344 1.3900 . ? C344 C343 1.3900 . ? C343 C342 1.3900 . ? C342 C341 1.3900 . ? N257 C255 1.43(2) . ? N257 C258 1.42(2) . ? C255 O256 1.149(18) . ? C255 C248 1.485(19) . ? O685 C684 1.20(3) . ? C684 N686 1.58(3) . ? C334 C335 1.200(18) . ? C334 C333 1.30(2) . ? C333 C332 1.45(3) . ? C300 C301 1.59(2) . ? C300 S394 1.684(19) . ? C155 O156 1.34(3) . ? S151 O153 1.526(13) . ? S151 O152 1.569(16) . ? S151 O154 1.571(14) . ? O239 C238 1.286(17) . ? N240 C238 1.326(19) . ? N240 C241 1.391(14) . ? C238 C236 1.481(16) . ? C250 C249 1.3900 . ? C250 C245 1.3900 . ? C249 C248 1.3900 . ? C248 N247 1.3900 . ? N247 C246 1.3900 . ? C246 C245 1.3900 . ? C246 C241 1.3900 . ? C245 C244 1.3900 . ? C244 C243 1.3900 . ? C243 C242 1.3900 . ? C242 C241 1.3900 . ? C128 N130 1.22(3) . ? C663 C664 1.48(3) . ? C234 C233 1.3900 . ? C234 C235 1.3900 . ? C233 C232 1.3900 . ? C232 N237 1.3900 . ? N237 C236 1.3900 . ? C236 C235 1.3900 . ? C563 C564 1.57(2) . ? S394 C392 1.79(3) . ? N686 C687 1.46(2) . ? C765 C766 1.55(2) . ? O83 C82 1.31(4) . ? O357 C356 1.297(19) . ? C463 C464 1.54(2) . ? O782 C781 1.118(18) . ? O182 C181 1.21(3) . ? C180 C179 1.49(2) . ? C687 C688 1.58(2) . ? C687 C689 1.57(3) . ? C178 C179 1.52(2) . ? C178 C177 1.51(3) . ? O602 C601 1.43(2) . ? N183 C181 1.38(2) . ? N691 C689 1.34(2) . ? C80 C81 1.48(2) . ? O677 C676 1.38(2) . ? C278 C279 1.66(5) . ? O280 C279 1.18(4) . ? C181 C177 1.60(3) . ? O690 C689 1.25(2) . ? C381 C382 1.54(2) . ? O797 C796 1.30(4) . ? O798 C796 1.32(2) . ?