#------------------------------------------------------------------------------ #$Date: 2024-10-31 03:39:51 +0200 (Thu, 31 Oct 2024) $ #$Revision: 295684 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160193.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_7160193 loop_ _publ_author_name 'Kwon, Sunbum' 'Morozov, Vasily' 'Wang, Lingfei' 'Mandal, Pradeep Kumar' 'Chaignepain, St\'ephane' 'Douat, C\'eline' 'Huc, Ivan' _publ_section_title ; Interrogating the potential of helical aromatic foldamers for protein recognition ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB01436G _journal_year 2024 _chemical_formula_moiety '0.25(C147 H109 N27 O33 S3), 0.25(C150 H116.5 N26.5 O33 S3), 0.25(C150 H102 N26 O34 S3), 0.25(C149 H105 N26 O33 S3), 0.25(C6 H12 O2)' _chemical_formula_sum 'C150.5 H111.12 N26.38 O33.75 S3' _chemical_formula_weight 2925.21 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2023-07-07 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; 2023-07-07 deposited with the CCDC. 2024-10-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.93(3) _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 35.903(7) _cell_length_b 65.428(13) _cell_length_c 36.158(7) _cell_measurement_reflns_used 486593 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 21.73 _cell_measurement_theta_min 0.56 _cell_volume 84738(3) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection MXCUBE _computing_data_reduction 'XDS (Kabsch, 2010)' _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 (Sheldrick, 2015)' _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measurement_device_type 'MD2 with mini-kappa goniostat' _diffrn_measurement_method '\w scans' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.800 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_Laue_measured_fraction_full 0.968 _diffrn_reflns_Laue_measured_fraction_max 0.968 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 66 _diffrn_reflns_limit_k_min -67 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 311527 _diffrn_reflns_point_group_measured_fraction_full 0.968 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_theta_full 24.624 _diffrn_reflns_theta_max 24.624 _diffrn_reflns_theta_min 0.701 _diffrn_source 'ID30b, ESRF, Grenoble' _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.872 _exptl_absorpt_correction_type empirical _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 0.917 _exptl_crystal_description block _exptl_crystal_F_000 24268 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.635 _refine_diff_density_min -1.330 _refine_diff_density_rms 0.176 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.426 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 5266 _refine_ls_number_reflns 97123 _refine_ls_number_restraints 621 _refine_ls_restrained_S_all 2.448 _refine_ls_R_factor_all 0.2462 _refine_ls_R_factor_gt 0.2180 _refine_ls_shift/su_max 5.093 _refine_ls_shift/su_mean 0.138 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5360 _refine_ls_wR_factor_ref 0.5628 _reflns_Friedel_coverage 0.000 _reflns_number_gt 64735 _reflns_number_total 97123 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ini in P2(1)/n sk102_sq.res created by SHELXL-2018/3 at 16:28:12 on 07-Jul-2023 CELL 0.8 35.903 65.428 36.158 90 93.927 90 ZERR 16 0.0072 0.0131 0.0072 0 0.03 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O S DISP C 0.005 0.002 14.981 DISP N 0.009 0.004 26.514 DISP O 0.015 0.008 44.819 DISP S 0.149 0.157 754.045 UNIT 2408 1778 422 540 48 EQIV $1 +X,+Y,-1+Z EQIV $2 +X,+Y,1+Z EQIV $3 1-X,1-Y,1-Z DFIX 1.54 C9AA C323 DFIX 1.54 C389 C59A DFIX 1.54 C699 C666 DFIX 1.54 C666 C639 DFIX 1.54 C550 C538 DFIX 1.54 C580 C538 DFIX 1.54 C560 C538 DFIX 1.54 C5EA C9AA DFIX 1.54 C8BA C336 DFIX 1.54 C654 C336 DFIX 1.54 C344 C336 DFIX 1.54 C413 C22 DFIX 1.43 O6FA C4GA O7 C5EA DFIX 2.5 C5EA C4GA DFIX 1.54 C757 C4EA C658 C4EA DFIX 2.5 C633 C536 DFIX 2.5 C629 C679 DFIX 2.5 C550 C560 DFIX 2.5 C550 C580 DFIX 2.5 C560 C580 DFIX 1.26 O667 C306 DFIX 1.35 O78 C306 DFIX 1.54 C455 C317 C582 C455 DFIX 1.54 C3BA C279 C3BA C378 C485 C3BA DFIX 1.43 O605 C582 DFIX 1.54 C582 C455 DFIX 1.54 C418 C165 DFIX 1.51 C42 C16 DFIX 1.54 C306 C195 DFIX 2.38 C195 O667 DFIX 2.42 C195 O78 DFIX 1.43 O5HA C194 DFIX 1.54 C455 C194 DFIX 2.5 C582 C194 DFIX 2.5 C317 C582 DFIX 2.5 C317 C194 DFIX 1.54 C501 C0DA DFIX 1.43 O662 C639 O651 C699 DFIX 1.54 C658 C4EA C757 C4EA DFIX 1.54 C560 C538 C580 C538 C550 C538 DFIX 1.43 O25 C553 DFIX 1.43 O150 C5GA DFIX 1.54 C759 C5GA DFIX 1.23 O8KA C413 DFIX 1.34 O426 C413 DFIX 1.54 C553 C531 DFIX 1.54 C455 C317 C455 C194 C582 C455 DFIX 1.54 C4MA C1BA C4IA C1BA DFIX 1.54 C395 C360 C360 C106 C772 C360 DFIX 1.23 O628 C0A DFIX 1.54 C388 C0A DFIX 1.54 C505 C494 DFIX 1.54 C505 C398 DFIX 1.54 C505 C398 C505 C3HA DFIX 1.54 C505 C494 C505 C3HA C505 C398 DFIX 1.43 O717 C3HA O620 C398 DFIX 2.5 C398 C3HA DFIX 2.5 C398 C494 DFIX 2.5 C494 C3HA DFIX 1.54 C441 C379 C441 C0EA DFIX 1.54 C348 C210 DFIX 1.43 O459 C679 O612 C629 DFIX 1.54 C428 C1O SADI 0.01 S8 O88 S8 O157 S8 O3GA S1 O3AA S1 O7CA S1 O7BA S4 O1FA S4 O42 S4 = O10 S10 O84 S10 O33 S10 O5BA S9_$1 O164_$1 S9_$1 O1_$1 S9_$1 O1BA_$1 S5_$1 = O328_$1 S5_$1 O1KA_$1 S5_$1 O4BA_$1 S7_$1 O161_$1 S7_$1 O45_$1 S7_$1 O9AA_$1 = S2_$1 O3BA_$1 S2_$1 O6AA_$1 S2_$1 O3DA_$1 SADI 0.005 S1 C150 S8 C142 S4 C11 S10 C8EA S5_$1 C9A_$1 S9_$1 C19A_$1 S2_$1 = C1IA_$1 S7_$1 C253_$1 SADI 0.005 C679 C525 C679 C633 C633 C629 C629 C536 C629 C592 SADI 0.005 O459 C679 O612 C629 SADI 0.01 O2DA C0MA O5DA C51 O101 C0IA O96 C504 O70 C400 O171 C355 SADI 0.01 O31 C1F O102 C1M O145 C89A O2GA C49A O117 C29A O150 C79A SADI 0.01 O128 C131 O24 C92 O25 C250 O165 C3KA O100 C236 O68 C318 SADI 0.01 C8BA C336 C654 C336 C344 C336 C550 C538 C560 C538 C580 C538 C666 = C384 C699 C666 C666 C639 C9AA C323 C9AA C4GA C9AA C5EA SADI 0.01 C8BA C336 C344 C336 C654 C336 C550 C538 C580 C538 C560 C538 C666 = C384 C699 C666 C666 C639 C9AA C323 C9AA C5EA C9AA C4GA SADI 0.01 O14 O4EA O200 O17 O118 O634 O15 O0IA O426 O8KA O83 O4DA SADI 0.01 O8BA O16 O563 O77 O75 O2BA O423 O40 SADI 0.01 C286 C110 C290 C101 C69A C362 C59A C389 C6DA_$2 C146_$2 C2MA_$2 = C223_$2 C466_$2 C329_$2 C348_$2 C210_$2 SADI 0.01 O5AA C520 O91 C99A O158_$2 C278_$2 O104_$2 C221_$2 SADI 0.01 O4 C5IA O74 C207 O172 C197 O22 C245 O98 C82 O174 C396 SADI 0.01 N704 C290 N21 C362 N771 C389 N153_$2 C146_$2 N208_$2 C223_$2 = N570_$2 C466_$2 N18_$2 C348_$2 FLAT C165 C418 O634 O118 FLAT O17 C4DA O200 C373 FLAT C22 C413 O426 O8KA FLAT O83 O4DA C531 C553 FLAT O77 C0DA C501 O563 FLAT O40 O423 C435 C656 FLAT 0.05 C455 C582 O605 C194_$3 FLAT C195 O667 O78 C306 FLAT C385 C138 N109 C86 C23 C329 C466 RIGU C129 C325 C7GA EADP C6BA C32 C424 C436 EADP C7AA C511 C3NA C449 C353 C94 EADP C222 C468 C483 C189 C554 C397 C355 C224 C0KA EADP C71A C76A C75A C74A C73A C72A C79A C78A C77A EADP C209 C349 C311 C594 C342 C438 C519 EADP O31 O77 O563 EADP N12A N771 EADP C0A O628 EADP C250 C553 C531 EADP C3KA C4MA C1BA C4IA EADP C1D C6 C115 C114 C113 C112 C117 C118 C1F C0DA C501 EADP C391 C407 C400 C2HA C134 C406 C403 C6HA C454 C411 EADP C187 C4AA C4BA C225 C254 C84 C210 C9FA C158 EADP C214 C322 C53 C314 C230 C201 C197 C263 C5JA EADP C1NA C163 C302 C122 C65 C45 C8 C245 EADP C316 C140 C3EA C107 C89 C116 C110 C68 C43 EADP C247 C539 C558 C544 C562 C610 C611 C650 EADP C47 C14 C312 C401 C8GA C211 C0AA C71 C247 EADP C31 C99 C63 C166 C217 C171 C1IA C176 C9BA L.S. 1 0 3173 PLAN 20 TEMP -173 MORE -1 CONF ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.200000 FVAR 0.04231 S1 5 0.636976 0.652222 0.156718 11.00000 0.12727 0.05104 = 0.04280 -0.00409 -0.00522 0.00785 S2 5 0.725733 0.785053 0.923760 11.00000 0.09953 0.07877 = 0.04671 -0.00583 0.00878 -0.01019 S3 5 0.746582 0.248196 0.243310 11.00000 0.10051 0.08149 = 0.08319 -0.01721 -0.00456 -0.01302 S4 5 0.755086 0.207943 0.441991 11.00000 0.12484 0.07565 = 0.07246 0.00582 0.02856 0.00351 S5 5 0.882471 0.339269 1.003850 11.00000 0.36692 0.14027 = 0.10171 -0.01732 -0.06737 -0.01177 S6 5 0.791613 0.740436 0.741859 11.00000 0.10141 0.08641 = 0.07798 0.01614 0.01527 -0.01078 S7 5 0.568309 0.785495 0.595217 11.00000 0.18532 0.08615 = 0.06002 -0.00310 -0.02396 -0.00909 S8 5 0.659407 0.655178 0.511730 11.00000 0.28552 0.13740 = 0.05016 0.00643 0.04909 -0.00035 S9 5 0.847087 0.342301 0.647977 11.00000 0.14029 0.05721 = 0.10011 0.00166 0.02941 0.00735 S10 5 0.980970 0.199902 0.184591 11.00000 0.12232 0.14087 = 0.06626 0.00249 0.03034 0.01634 S11 5 0.954644 0.409018 0.836091 11.00000 0.10696 0.11166 = 0.14388 -0.00569 0.03773 -0.02632 S13 5 0.552830 0.586299 0.333840 11.00000 0.10748 0.12948 = 0.15848 0.01311 0.02175 -0.01659 O14 4 0.863538 0.449806 0.311027 11.00000 0.10071 0.03863 = 0.03874 0.00722 0.00033 -0.00567 O3DA 4 0.734827 0.806250 0.928038 11.00000 0.15198 0.08393 = 0.06825 -0.00768 -0.00731 -0.02272 O6DA 4 0.742187 0.506153 0.197919 11.00000 0.12314 0.05308 = 0.02904 0.00896 -0.01424 -0.00756 O1 4 0.860662 0.362560 0.640346 11.00000 0.19465 0.05708 = 0.11699 -0.00080 0.04205 -0.02226 O7CA 4 0.611575 0.668943 0.150156 11.00000 0.14301 0.05925 = 0.04739 -0.00730 -0.02076 0.00857 O6AA 4 0.707153 0.776431 0.954172 11.00000 0.09915 0.12576 = 0.07232 0.00466 0.01195 0.00196 O4 4 0.841011 0.457609 0.145921 11.00000 0.16453 0.06243 = 0.03291 0.00848 0.01080 -0.00155 O9AA 4 0.546348 0.767145 0.589579 11.00000 0.27411 0.07547 = 0.08103 0.00268 -0.03710 -0.03383 O8BA 4 0.651473 0.546039 0.795283 11.00000 0.12553 0.05784 = 0.04664 0.00027 0.00299 0.01534 O0BA 4 0.578358 0.773214 0.892809 11.00000 0.09349 0.04783 = 0.05963 -0.00747 0.02929 -0.00017 O10 4 0.750536 0.186151 0.444959 11.00000 0.12948 0.06875 = 0.06832 -0.00045 0.01319 -0.02074 O11 4 0.766920 0.662621 0.235734 11.00000 0.10180 0.05443 = 0.06170 0.01202 0.01768 0.00315 O6BA 4 0.791511 0.261744 0.388102 11.00000 0.08960 0.04523 = 0.07541 -0.01223 0.02992 -0.01684 O5DA 4 0.517669 0.708544 0.920704 11.00000 0.08576 O15 4 0.912805 0.446687 0.364936 11.00000 0.11519 0.05287 = 0.05031 -0.00159 -0.00838 -0.01588 O1FA 4 0.724108 0.218342 0.423978 11.00000 0.11370 0.12898 = 0.08456 0.00668 0.03803 -0.01732 O1AA 4 0.680745 0.794285 0.699147 11.00000 0.12276 0.05029 = 0.05597 -0.00011 0.02696 0.01098 O18 4 0.900311 0.221975 0.464810 11.00000 0.12719 0.05772 = 0.03623 -0.00268 0.00202 0.00959 O3EA 4 0.872844 0.490402 0.394082 11.00000 0.13751 0.06203 = 0.05143 -0.01593 -0.02541 0.01135 O20 4 0.971135 0.251329 0.257769 11.00000 0.10513 0.06605 = 0.06106 0.00512 0.01105 0.00332 O21 4 0.773028 0.488213 0.703830 11.00000 0.15866 0.07471 = 0.06051 0.00218 0.04224 0.01027 O22 4 0.884487 0.536735 0.441562 11.00000 0.10476 O23 4 0.581248 0.663792 0.901646 11.00000 0.11148 0.07947 = 0.06081 -0.00170 0.01879 0.00636 O24 4 0.974610 0.285496 0.505341 11.00000 0.13902 0.09583 = 0.05167 0.00198 -0.00478 -0.00718 O3BA 4 0.758191 0.773313 0.916658 11.00000 0.13921 0.11523 = 0.06328 0.00455 -0.00162 0.02741 O8CA 4 0.919361 0.333918 0.455313 11.00000 0.20308 0.04053 = 0.05198 -0.00529 -0.02785 0.00695 N27 3 0.791367 0.586584 0.367373 11.00000 0.11774 0.03647 = 0.04206 0.00104 -0.00422 0.00767 AFIX 43 H27 2 0.773010 0.584647 0.350334 11.00000 -1.20000 AFIX 0 O4EA 4 0.910958 0.454381 0.274164 11.00000 0.08754 0.08845 = 0.05907 0.01200 0.00834 -0.02231 O2DA 4 0.446745 0.739342 0.726481 11.00000 0.09557 0.07959 = 0.10545 -0.02434 -0.01506 0.00688 O30 4 0.742473 0.517193 0.425268 11.00000 0.15067 0.05846 = 0.05583 0.00671 0.01354 0.01521 O31 4 0.677257 0.535386 0.634853 11.00000 0.22411 0.21867 = 0.05802 0.01233 0.03548 0.03176 O33 4 1.008009 0.215743 0.185672 11.00000 0.12608 0.22004 = 0.09063 -0.00753 0.04567 -0.02294 O34 4 0.714656 0.733907 0.864958 11.00000 0.11411 0.05391 = 0.05402 0.00050 0.00117 -0.00817 O35 4 0.832192 0.561696 0.237587 11.00000 0.10486 0.06645 = 0.05746 0.01657 0.01930 -0.01837 O36 4 0.635637 0.550626 0.343720 11.00000 0.09777 0.07326 = 0.06854 0.00128 0.01851 -0.02113 N39 3 0.854252 0.269105 0.386010 11.00000 0.08835 0.03400 = 0.04173 -0.00559 0.01077 -0.00411 AFIX 43 H39 2 0.871474 0.270624 0.370044 11.00000 -1.20000 AFIX 0 O5BA 4 0.997526 0.180165 0.181027 11.00000 0.15666 0.13290 = 0.09062 -0.02179 0.04976 0.01680 O42 4 0.766909 0.215960 0.477821 11.00000 0.16200 0.09035 = 0.06754 0.00890 0.04203 0.00982 N43 3 0.574997 0.762572 0.832611 11.00000 0.11610 0.03782 = 0.04125 -0.00339 0.01575 0.00288 AFIX 43 H43 2 0.589660 0.760236 0.814543 11.00000 -1.20000 AFIX 0 N1CA 3 0.654459 0.727617 0.841955 11.00000 0.09784 0.03671 = 0.04606 -0.00351 0.00904 -0.00760 AFIX 43 H1CA 2 0.640581 0.726085 0.821120 11.00000 -1.20000 AFIX 0 O47 4 0.506661 0.695258 0.779737 11.00000 0.09474 0.06487 = 0.07427 -0.00952 -0.00881 0.00944 O49 4 0.574637 0.738094 0.672026 11.00000 0.11789 0.06626 = 0.05114 -0.01138 0.00118 -0.00187 N51 3 0.955097 0.296716 0.339866 11.00000 0.08441 0.05240 = 0.05250 -0.00477 0.01299 -0.00994 AFIX 43 H51 2 0.931229 0.294546 0.342465 11.00000 -1.20000 AFIX 0 N52 3 0.818234 0.480976 0.364300 11.00000 0.12100 0.04309 = 0.04262 0.00891 0.00884 0.00552 AFIX 43 H52 2 0.807722 0.479077 0.341857 11.00000 -1.20000 AFIX 0 N55 3 0.967047 0.189345 0.359593 11.00000 0.12034 0.05270 = 0.05567 -0.00139 -0.00383 0.01546 AFIX 43 H55 2 0.942698 0.189615 0.354729 11.00000 -1.20000 AFIX 0 N56 3 0.808949 0.551283 0.292517 11.00000 0.08962 0.03633 = 0.05449 -0.00462 -0.00455 -0.00309 AFIX 43 H56 2 0.788090 0.547258 0.301695 11.00000 -1.20000 AFIX 0 O57 4 0.845998 0.202955 0.240736 11.00000 0.12272 0.04826 = 0.04994 -0.00004 0.01038 0.00547 N58 3 0.781137 0.505047 0.251218 11.00000 0.10037 0.03732 = 0.04218 0.00674 -0.00625 -0.00343 AFIX 43 H58 2 0.779774 0.503940 0.275342 11.00000 -1.20000 AFIX 0 O59 4 0.803867 0.302835 0.256796 11.00000 0.10232 0.06018 = 0.06376 -0.00949 -0.01822 -0.01683 N60 3 0.858557 0.206328 0.303840 11.00000 0.11773 0.04219 = 0.03272 -0.00923 -0.00329 0.00238 AFIX 43 H60 2 0.877176 0.207731 0.320780 11.00000 -1.20000 AFIX 0 O61 4 1.010955 0.297750 0.372879 11.00000 0.09600 0.08871 = 0.07649 0.01108 0.00339 -0.02795 N62 3 0.689097 0.555630 0.313159 11.00000 0.09225 0.04506 = 0.04663 0.00259 0.00890 -0.01620 AFIX 43 H62 2 0.713017 0.558585 0.316289 11.00000 -1.20000 AFIX 0 O63 4 0.739988 0.620964 0.451161 11.00000 0.19314 0.08642 = 0.05402 -0.00216 0.01488 -0.01143 O64 4 0.594752 0.649994 0.375733 11.00000 0.11833 0.10417 = 0.07868 -0.00183 0.04690 -0.01605 O68 4 0.819428 0.426008 0.491908 11.00000 0.24357 0.09577 = 0.06281 0.03520 0.05501 0.05548 O70 4 0.730125 0.590958 0.660901 11.00000 10.12000 O72 4 0.658210 0.601978 0.235151 11.00000 0.13218 0.04693 = 0.07717 0.01033 -0.00514 0.00647 O74 4 0.676637 0.449937 0.421020 11.00000 0.16495 0.07403 = 0.10897 0.01201 0.07395 -0.00995 O75 4 0.599349 0.550625 0.838249 11.00000 0.14062 0.07129 = 0.06226 -0.00702 0.02093 0.00775 O7AA 4 0.680115 0.448640 0.277716 11.00000 0.11705 0.05838 = 0.08392 0.00244 0.01170 -0.02236 O80 4 0.910953 0.352900 0.227789 11.00000 0.18272 0.06418 = 0.04322 -0.00015 0.03141 -0.00832 N82 3 0.919867 0.230101 0.408064 11.00000 0.11219 0.05356 = 0.04036 -0.00527 -0.00421 0.00746 AFIX 43 H82 2 0.911610 0.231557 0.384732 11.00000 -1.20000 AFIX 0 N83 3 0.568085 0.696051 0.767111 11.00000 0.10311 0.06252 = 0.03456 -0.00171 0.00184 0.00531 AFIX 43 H83 2 0.590408 0.698093 0.778099 11.00000 -1.20000 AFIX 0 O86 4 1.013885 0.184671 0.406785 11.00000 0.12561 0.12294 = 0.07195 -0.00320 -0.00900 0.03681 N3AA 3 0.756761 0.652854 0.295179 11.00000 0.10046 0.04679 = 0.04280 -0.00144 0.00601 0.00594 AFIX 43 H3AA 2 0.739743 0.647983 0.309201 11.00000 -1.20000 AFIX 0 O89 4 0.732518 0.690039 0.743996 11.00000 0.10029 0.05348 = 0.06188 -0.01092 0.01622 -0.00776 N11A 3 0.721970 0.406842 0.865389 11.00000 0.10147 0.07085 = 0.05757 0.00232 0.02381 -0.02038 AFIX 43 H11A 2 0.740088 0.408657 0.850516 11.00000 -1.20000 AFIX 0 N92 3 0.640796 0.657168 0.336019 11.00000 0.11137 0.04946 = 0.05783 0.00114 0.02289 -0.00158 AFIX 43 H92 2 0.664427 0.660766 0.336231 11.00000 -1.20000 AFIX 0 O93 4 0.875802 0.444184 0.859598 11.00000 0.10601 0.06146 = 0.08719 0.00412 0.00931 -0.02254 O94 4 0.753979 0.405046 0.286579 11.00000 0.10787 0.04348 = 0.10853 0.00816 -0.01610 -0.01037 N95 3 0.747510 0.689512 0.374282 11.00000 0.14358 0.04121 = 0.06607 0.00214 0.00902 -0.00080 AFIX 43 H95 2 0.726932 0.687443 0.360125 11.00000 -1.20000 AFIX 0 O7BA 4 0.669727 0.653658 0.136532 11.00000 0.13052 0.08013 = 0.05921 0.01111 0.00151 0.01008 O98 4 0.869652 0.619709 0.238959 11.00000 0.14892 0.06520 = 0.10357 0.00860 0.02350 -0.00044 N21A 3 0.694984 0.513972 0.858563 11.00000 0.13241 0.05741 = 0.06163 -0.00547 0.03446 0.00882 AFIX 43 H21A 2 0.706398 0.514847 0.837845 11.00000 -1.20000 AFIX 0 O100 4 0.825261 0.403589 0.164361 11.00000 0.22519 0.07060 = 0.05764 0.00590 -0.01307 -0.01099 O101 4 0.495576 0.628563 0.709722 11.00000 0.14662 O103 4 0.772119 0.478257 0.932662 11.00000 0.10635 O104 4 0.987788 0.405351 0.462909 11.00000 0.18649 0.12027 = 0.10093 -0.01908 -0.06691 -0.02884 N105 3 0.590646 0.658119 0.840484 11.00000 0.13428 0.03840 = 0.07221 0.01141 0.02577 -0.00454 AFIX 43 H105 2 0.608087 0.659205 0.824643 11.00000 -1.20000 AFIX 0 N108 3 0.835348 0.309747 0.314489 11.00000 0.09673 0.04017 = 0.04448 -0.00039 0.01212 -0.00013 AFIX 43 H108 2 0.858043 0.311416 0.324849 11.00000 -1.20000 AFIX 0 N110 3 0.919488 0.251487 0.290720 11.00000 0.08991 0.05026 = 0.04501 -0.00406 0.01903 -0.00159 AFIX 43 H110 2 0.912767 0.250892 0.313647 11.00000 -1.20000 AFIX 0 N111 3 0.691148 0.685021 0.789222 11.00000 0.11265 0.03968 = 0.04479 -0.00616 0.02015 0.00186 AFIX 43 H111 2 0.667069 0.683822 0.791900 11.00000 -1.20000 AFIX 0 N1AA 3 0.801063 0.416342 0.326135 11.00000 0.10358 0.04130 = 0.06129 -0.00049 0.01320 -0.00825 AFIX 43 H1AB 2 0.823163 0.422095 0.325475 11.00000 -1.20000 AFIX 0 O2GA 4 0.629029 0.377938 0.730262 11.00000 0.09518 0.11564 = 0.09224 -0.00328 0.00907 -0.01012 O117 4 0.646282 0.345229 0.913557 11.00000 10.12000 N118 3 0.736559 0.515107 0.362845 11.00000 0.13742 0.04500 = 0.04481 0.00722 0.02474 0.01012 AFIX 43 H118 2 0.749315 0.517414 0.343336 11.00000 -1.20000 AFIX 0 O120 4 0.789390 0.364793 0.412376 11.00000 0.12594 0.05234 = 0.07760 0.00537 0.03605 0.00522 N121 3 0.613842 0.741143 0.723980 11.00000 0.08800 0.05146 = 0.04773 -0.00217 -0.00304 -0.00487 AFIX 43 H121 2 0.613296 0.742600 0.748132 11.00000 -1.20000 AFIX 0 N127 3 0.533764 0.801023 0.766691 11.00000 0.09120 0.05303 = 0.08438 -0.00690 0.00793 0.00868 AFIX 43 H127 2 0.558036 0.800969 0.772109 11.00000 -1.20000 AFIX 0 O128 4 1.074043 0.252390 0.365426 11.00000 0.08660 0.09076 = 0.13404 0.00385 0.00782 0.00007 N129 3 0.918817 0.402090 0.308061 11.00000 0.10078 0.05156 = 0.06329 -0.00030 0.00482 -0.01180 AFIX 43 H129 2 0.897482 0.400853 0.318469 11.00000 -1.20000 AFIX 0 N131 3 0.654394 0.787513 0.754088 11.00000 0.10089 0.04159 = 0.06601 0.00371 0.01701 -0.00023 AFIX 43 H131 2 0.633243 0.785060 0.764209 11.00000 -1.20000 AFIX 0 O133 4 0.478709 0.805798 0.792236 11.00000 0.07570 0.11988 = 0.13359 -0.00759 -0.00285 0.00235 O134 4 0.727031 0.335833 0.725673 11.00000 0.09950 0.07155 = 0.10234 -0.01181 -0.00060 0.00301 O138 4 0.841875 0.391424 0.734790 11.00000 0.12018 0.06425 = 0.09761 -0.00265 0.04059 -0.00557 N15A 3 0.700841 0.444821 0.790567 11.00000 0.09298 0.05125 = 0.09633 0.00152 0.01760 -0.01693 AFIX 43 H15D 2 0.722296 0.448365 0.802001 11.00000 -1.20000 AFIX 0 N13A 3 0.822001 0.439162 0.824026 11.00000 0.11409 0.04720 = 0.05481 -0.00134 0.02863 0.00761 AFIX 43 H13A 2 0.798443 0.435902 0.826015 11.00000 -1.20000 AFIX 0 N143 3 0.874920 0.355053 0.277198 11.00000 0.10568 0.04332 = 0.05829 -0.00212 0.00484 -0.00701 AFIX 43 H143 2 0.876699 0.355800 0.301555 11.00000 -1.20000 AFIX 0 O144 4 0.922705 0.344380 0.864263 11.00000 0.15046 0.09914 = 0.18492 0.00320 -0.04963 -0.03263 O145 4 0.900269 0.502533 0.777362 11.00000 0.12900 0.12291 = 0.13289 0.01905 0.04486 -0.02156 O147 4 0.632285 0.638806 0.686305 11.00000 0.31353 0.06597 = 0.04245 -0.00763 0.01924 -0.04559 N148 3 0.605348 0.591239 0.764217 11.00000 0.14296 0.04429 = 0.07099 -0.01143 -0.01433 -0.00424 AFIX 43 H148 2 0.622513 0.592873 0.782544 11.00000 -1.20000 AFIX 0 N149 3 0.918170 0.338665 0.393024 11.00000 0.11957 0.03115 = 0.06525 0.00379 -0.01357 -0.01110 AFIX 43 H149 2 0.902958 0.338888 0.372883 11.00000 -1.20000 AFIX 0 O150 4 0.630679 0.458404 0.933736 11.00000 10.12000 N153 3 0.709980 0.574706 0.129976 11.00000 0.23260 0.09714 = 0.04786 0.00400 0.00824 0.02821 AFIX 137 H15A 2 0.717137 0.574720 0.106315 11.00000 -1.20000 H15B 2 0.724242 0.583739 0.143855 11.00000 -1.20000 H15C 2 0.685548 0.578412 0.129959 11.00000 -1.20000 AFIX 0 O155 4 0.982113 0.405532 0.321830 11.00000 0.13013 0.06999 = 0.12987 0.01723 -0.00950 -0.03530 O157 4 0.659186 0.674424 0.530939 11.00000 0.37082 0.12107 = 0.07475 -0.00267 0.07633 -0.00866 O158 4 0.946270 0.508832 0.282702 11.00000 0.10963 0.10103 = 0.09826 0.00232 0.00717 -0.01117 N159 3 0.743741 0.455268 0.273477 11.00000 0.10426 0.05100 = 0.04515 0.00023 0.01655 -0.00852 AFIX 43 H159 2 0.764318 0.457554 0.287514 11.00000 -1.20000 AFIX 0 O161 4 0.548751 0.803629 0.582501 11.00000 0.21119 0.12805 = 0.07470 0.01147 -0.04341 -0.03055 N163 3 0.843409 0.374206 0.388433 11.00000 0.12339 0.05098 = 0.03704 -0.00353 -0.01308 -0.00720 AFIX 43 H16C 2 0.853346 0.375648 0.367004 11.00000 -1.20000 AFIX 0 O164 4 0.872850 0.325813 0.643077 11.00000 0.16795 0.08015 = 0.10155 -0.00936 0.04009 -0.00200 O165 4 0.709354 0.354554 0.286611 11.00000 0.10372 0.06620 = 0.13500 0.01107 -0.00548 0.00156 O166 4 0.709018 0.629851 0.907009 11.00000 0.16003 0.06439 = 0.06202 -0.01633 -0.03127 0.02373 O171 4 0.679482 0.568794 0.984006 11.00000 10.12000 O172 4 0.615219 0.490366 0.251264 11.00000 0.10928 0.07265 = 0.13108 -0.00368 0.02064 -0.02172 O174 4 0.871676 0.645067 0.421746 11.00000 0.17483 0.10056 = 0.12058 0.01350 -0.04823 -0.03307 N19A 3 0.732764 0.489569 0.751769 11.00000 0.12071 0.04031 = 0.06963 -0.00078 0.02100 0.00052 AFIX 43 H19E 2 0.733022 0.490171 0.776098 11.00000 -1.20000 AFIX 0 O179 4 0.780088 0.369436 0.946209 11.00000 0.13729 0.10729 = 0.07581 0.00123 0.01257 -0.02822 N1A 3 0.769498 0.304486 0.872297 11.00000 0.16041 0.05782 = 0.07117 0.00323 0.02348 -0.01629 AFIX 43 H1A 2 0.786748 0.306439 0.856505 11.00000 -1.20000 AFIX 0 O3 4 0.831964 0.545210 0.791495 11.00000 0.15380 0.07836 = 0.07711 0.00651 0.01160 0.01475 AFIX 116 C5 1 0.784095 0.579458 0.403650 11.00000 0.09010 0.04410 = 0.05708 -0.00163 -0.01315 -0.00190 C130 1 0.807795 0.582893 0.435061 11.00000 0.14565 0.03637 = 0.06733 -0.00168 -0.02307 -0.00543 AFIX 43 H130 2 0.832043 0.588337 0.432678 11.00000 -1.20000 AFIX 115 C29 1 0.796016 0.578362 0.469959 11.00000 0.18301 0.06984 = 0.03768 -0.00492 -0.00704 0.00914 AFIX 43 H29 2 0.812213 0.580709 0.491427 11.00000 -1.20000 AFIX 115 C74 1 0.760537 0.570396 0.473447 11.00000 0.22050 0.06453 = 0.03493 -0.00011 0.01030 0.01717 AFIX 43 H74 2 0.752486 0.567299 0.497298 11.00000 -1.20000 AFIX 115 C7BA 1 0.736837 0.566961 0.442036 11.00000 0.13850 0.05839 = 0.04403 0.01048 0.00839 -0.02443 C46 1 0.748615 0.571492 0.407137 11.00000 0.14499 0.03975 = 0.03302 -0.01039 -0.00850 0.02502 N73 3 0.724917 0.568058 0.375726 11.00000 0.13757 0.04801 = 0.03450 0.00024 0.01079 0.02295 C34 1 0.689438 0.560092 0.379212 11.00000 0.09737 0.04608 = 0.04952 0.00154 0.00900 -0.00333 C119 1 0.677658 0.555561 0.414110 11.00000 0.13088 0.04960 = 0.05642 -0.00374 0.02096 -0.01462 AFIX 43 H119 2 0.653410 0.550117 0.416493 11.00000 -1.20000 AFIX 115 C2MA 1 0.701357 0.558996 0.445521 11.00000 0.23078 0.06709 = 0.03332 -0.00098 0.03337 0.02541 AFIX 0 O1DA 4 0.640114 0.504334 0.880350 11.00000 0.12887 0.10193 = 0.09346 0.01630 0.04822 0.01575 O7 4 0.539770 0.344027 0.956793 11.00000 10.12000 O9 4 0.675555 0.433731 0.733500 11.00000 0.12627 0.07055 = 0.11270 0.00218 -0.00141 -0.01103 O12 4 0.805524 0.700773 0.374385 11.00000 0.12634 0.11576 = 0.12067 -0.02748 -0.00260 -0.00515 N9A 3 0.791393 0.390793 0.770491 11.00000 0.08708 0.05807 = 0.09189 -0.00493 0.02868 -0.00894 AFIX 43 H9A 2 0.785851 0.391592 0.793780 11.00000 -1.20000 AFIX 116 C15 1 0.636127 0.723941 0.875246 11.00000 0.13161 0.04219 = 0.03468 -0.00360 0.00799 0.01031 C18 1 0.649585 0.729260 0.910909 11.00000 0.11744 0.03800 = 0.05538 -0.00168 0.00616 -0.00099 AFIX 43 H18 2 0.674550 0.733929 0.915312 11.00000 -1.20000 AFIX 115 C105 1 0.626515 0.727749 0.940131 11.00000 0.15144 0.05499 = 0.03704 0.00071 0.02232 0.00054 AFIX 43 H10A 2 0.635713 0.731384 0.964505 11.00000 -1.20000 AFIX 115 C169 1 0.589987 0.720918 0.933689 11.00000 0.13074 0.05373 = 0.06735 0.00977 0.02453 0.00692 AFIX 43 H169 2 0.574220 0.719885 0.953661 11.00000 -1.20000 AFIX 115 C38 1 0.576528 0.715599 0.898026 11.00000 0.11782 0.04146 = 0.02874 -0.00399 0.01631 -0.00861 C61 1 0.599598 0.717110 0.868804 11.00000 0.07341 0.05004 = 0.05256 -0.00682 0.00358 0.00268 N37 3 0.586141 0.711791 0.833140 11.00000 0.10090 0.04231 = 0.04851 -0.00723 0.01437 0.00585 C135 1 0.549613 0.704960 0.826698 11.00000 0.10102 0.06028 = 0.04712 -0.00060 0.02333 0.00190 C0GA 1 0.526543 0.703449 0.855919 11.00000 0.08229 0.05360 = 0.07289 -0.00319 -0.00207 -0.00724 AFIX 43 H0GA 2 0.501578 0.698780 0.851516 11.00000 -1.20000 AFIX 115 C51 1 0.540000 0.708768 0.891583 11.00000 0.10433 0.04834 = 0.04730 -0.00154 0.02803 0.00843 AFIX 0 O16 4 0.605902 0.539751 0.751526 11.00000 0.13312 0.08496 = 0.05944 -0.00478 0.00594 -0.00450 O17 4 0.854428 0.455388 0.076850 11.00000 0.14318 N7A 3 0.800719 0.373718 0.889713 11.00000 0.07539 0.06805 = 0.07834 0.00681 0.00760 -0.02890 AFIX 43 H7A 2 0.793432 0.371530 0.866315 11.00000 -1.20000 AFIX 0 C22 1 0.848785 0.435745 0.521383 11.00000 10.12000 AFIX 23 H22D 2 0.872396 0.427910 0.521705 11.00000 -1.20000 H22E 2 0.854132 0.449963 0.514024 11.00000 -1.20000 AFIX 0 O25 4 1.043089 0.356371 0.295398 11.00000 0.09710 0.20498 = 0.20783 0.08063 0.03153 -0.03753 N5BA 3 0.711248 0.619433 0.392549 11.00000 0.12641 0.05938 = 0.04148 0.00258 0.00748 -0.00810 AFIX 43 H5BA 2 0.714765 0.622430 0.369320 11.00000 -1.20000 AFIX 0 O28 4 0.661590 0.396247 0.867422 11.00000 0.13903 0.09891 = 0.09377 -0.01018 0.03522 -0.03676 AFIX 116 C51A 1 0.729651 0.412774 0.902787 11.00000 0.10715 0.05133 = 0.10926 0.00548 0.03126 -0.00990 C52A 1 0.707197 0.408553 0.931669 11.00000 0.13669 0.09086 = 0.09799 0.00443 0.05751 -0.02386 AFIX 43 H52G 2 0.683181 0.402695 0.926578 11.00000 -1.20000 AFIX 115 C53A 1 0.719881 0.412904 0.967999 11.00000 0.13108 0.15503 = 0.05426 0.01483 0.04226 -0.00314 AFIX 43 H53C 2 0.704534 0.410019 0.987738 11.00000 -1.20000 AFIX 115 C54A 1 0.755019 0.421476 0.975448 11.00000 0.22585 0.14189 = 0.06236 0.02522 0.05390 0.06215 AFIX 43 H54A 2 0.763687 0.424449 1.000278 11.00000 -1.20000 AFIX 115 C55A 1 0.777474 0.425696 0.946566 11.00000 0.14767 0.06245 = 0.08188 0.01923 0.03991 -0.00089 C56A 1 0.764791 0.421345 0.910236 11.00000 0.16082 0.04724 = 0.03928 0.00504 0.03189 0.00959 N12A 3 0.787244 0.425566 0.881353 11.00000 0.21804 0.08662 = 0.06953 0.00690 0.02734 0.01044 C57A 1 0.822382 0.434137 0.888801 11.00000 0.15192 0.03945 = 0.07484 -0.01430 0.01804 -0.01185 C58A 1 0.835067 0.438489 0.925131 11.00000 0.12763 0.05093 = 0.07571 -0.01243 0.01170 0.00674 AFIX 43 H58F 2 0.859083 0.444347 0.930221 11.00000 -1.20000 AFIX 115 C59A 1 0.812613 0.434268 0.954013 11.00000 0.16894 0.06501 = 0.04210 0.00897 0.00807 0.01850 AFIX 0 O40 4 0.692039 0.569558 1.054980 11.00000 10.12000 N3CA 3 0.658410 0.638215 0.748274 11.00000 0.20924 0.05864 = 0.04737 -0.02492 -0.03817 0.00199 AFIX 43 H3CA 2 0.651474 0.637895 0.771143 11.00000 -1.20000 AFIX 116 C44 1 0.841951 0.550946 0.316707 11.00000 0.11543 0.04074 = 0.05524 -0.00862 0.01275 0.00572 C1NA 1 0.877396 0.558040 0.310166 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 AFIX 43 H1NA 2 0.882345 0.563059 0.286341 11.00000 -1.20000 AFIX 115 C163 1 0.905601 0.557789 0.338483 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 AFIX 43 H163 2 0.929826 0.562638 0.334012 11.00000 -1.20000 AFIX 115 C302 1 0.898361 0.550445 0.373343 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 AFIX 43 H302 2 0.917638 0.550274 0.392697 11.00000 -1.20000 AFIX 115 C122 1 0.862916 0.543351 0.379885 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 C65 1 0.834711 0.543601 0.351568 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 N38 3 0.799266 0.536507 0.358108 11.00000 0.15661 0.03918 = 0.03315 0.00095 -0.00974 0.01690 C45 1 0.792025 0.529163 0.392967 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 C8 1 0.820229 0.528912 0.421285 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 AFIX 43 H8 2 0.815280 0.523893 0.445110 11.00000 -1.20000 AFIX 115 C245 1 0.855674 0.536006 0.414744 11.00000 0.11708 0.04224 = 0.08733 -0.01747 -0.02333 0.00469 AFIX 0 O7IA 4 0.771759 0.588922 0.800148 11.00000 0.14070 0.04344 = 0.17982 -0.01113 0.05685 -0.00939 C49 1 0.710451 0.246531 0.275162 11.00000 0.08901 0.06641 = 0.12151 -0.03064 -0.00839 -0.01361 AFIX 23 H49A 2 0.719614 0.238940 0.297661 11.00000 -1.20000 H49B 2 0.702911 0.260396 0.282674 11.00000 -1.20000 AFIX 0 O2BA 4 0.575545 0.550592 0.893684 11.00000 0.14308 0.15034 = 0.08634 -0.00206 0.05015 -0.02402 AFIX 116 C4CA 1 0.740044 0.606085 0.246928 11.00000 0.10659 0.03487 = 0.04560 -0.00262 -0.00962 -0.00474 C9HA 1 0.733639 0.610722 0.209518 11.00000 0.13963 0.05325 = 0.05173 -0.01340 -0.01726 0.00853 AFIX 43 H9HA 2 0.708973 0.610319 0.198210 11.00000 -1.20000 AFIX 115 C1EA 1 0.763323 0.615949 0.188653 11.00000 0.14274 0.03599 = 0.05686 0.00195 0.02337 0.00301 AFIX 43 H1EA 2 0.758945 0.619119 0.163084 11.00000 -1.20000 AFIX 115 C79 1 0.799412 0.616539 0.205198 11.00000 0.13243 0.04202 = 0.06178 -0.00549 0.00990 -0.00575 AFIX 43 H79 2 0.819700 0.620111 0.190937 11.00000 -1.20000 AFIX 115 C90 1 0.805818 0.611902 0.242608 11.00000 0.10413 0.04200 = 0.06432 -0.00832 0.00485 -0.00065 C153 1 0.776134 0.606674 0.263473 11.00000 0.09732 0.04096 = 0.05320 0.00097 0.01186 -0.00107 N85 3 0.782538 0.602037 0.300884 11.00000 0.09946 0.03116 = 0.05726 0.00060 0.01266 0.00502 C167 1 0.818627 0.602627 0.317429 11.00000 0.08460 0.03277 = 0.06673 -0.00687 -0.00327 -0.00055 C9IA 1 0.848311 0.607854 0.296565 11.00000 0.07766 0.04347 = 0.10823 -0.02418 -0.00024 -0.01519 AFIX 43 H9IA 2 0.872977 0.608257 0.307874 11.00000 -1.20000 AFIX 115 C82 1 0.841907 0.612491 0.259155 11.00000 0.11716 0.04028 = 0.07455 0.01450 0.04434 -0.00160 AFIX 0 C2BA 1 0.851353 0.489133 0.365263 11.00000 0.12181 0.03953 = 0.06128 0.00010 0.00766 0.00800 N5A 3 0.745476 0.341905 0.787042 11.00000 0.11993 0.04580 = 0.07668 0.00386 0.00341 -0.01323 AFIX 43 H5A 2 0.765094 0.344890 0.801995 11.00000 -1.20000 AFIX 0 N57 3 0.711853 0.604240 0.271599 11.00000 0.09343 0.04909 = 0.05548 -0.00815 -0.01520 -0.00331 AFIX 43 H57 2 0.720133 0.603935 0.295070 11.00000 -1.20000 AFIX 0 C8BA 1 0.438579 0.735087 0.686878 11.00000 10.12000 AFIX 23 H8BA 2 0.449804 0.721784 0.680817 11.00000 -1.20000 H8BB 2 0.450385 0.745757 0.672185 11.00000 -1.20000 AFIX 0 N0AA 3 0.658382 0.620258 0.865442 11.00000 0.11297 0.05653 = 0.07168 -0.00965 -0.02314 -0.00205 AFIX 43 H0AA 2 0.652156 0.619288 0.841541 11.00000 -1.20000 AFIX 116 C62 1 0.796178 0.474615 0.393411 11.00000 0.15943 0.04181 = 0.04556 -0.00090 0.00378 0.01920 C141 1 0.805404 0.477151 0.431095 11.00000 0.17566 0.06561 = 0.05151 0.01917 -0.00137 0.02667 AFIX 43 H141 2 0.829169 0.482455 0.439344 11.00000 -1.20000 AFIX 115 C234 1 0.779860 0.471927 0.456710 11.00000 0.22556 0.06446 = 0.03513 0.01788 0.04206 0.03823 AFIX 43 H234 2 0.786166 0.473660 0.482465 11.00000 -1.20000 AFIX 115 C170 1 0.745089 0.464167 0.444641 11.00000 0.17678 0.07132 = 0.07380 0.01715 0.04382 0.03121 AFIX 43 H170 2 0.727631 0.460596 0.462147 11.00000 -1.20000 AFIX 115 C91 1 0.735862 0.461631 0.406956 11.00000 0.13859 0.07101 = 0.07159 -0.00253 0.01424 0.01844 C173 1 0.761406 0.466855 0.381341 11.00000 0.13640 0.04041 = 0.03610 0.01973 0.01935 0.00407 N125 3 0.752180 0.464319 0.343657 11.00000 0.14277 0.04408 = 0.04601 0.00663 0.02224 0.01857 C288 1 0.717410 0.456559 0.331587 11.00000 0.11296 0.05054 = 0.08595 0.00545 0.02375 -0.00326 C2NA 1 0.691865 0.451335 0.357201 11.00000 0.13495 0.05758 = 0.13028 0.01129 0.07823 -0.00032 AFIX 43 H2NA 2 0.668100 0.446031 0.348951 11.00000 -1.20000 AFIX 115 C207 1 0.701091 0.453871 0.394885 11.00000 0.13235 0.07087 = 0.07773 0.00904 0.03597 0.00666 AFIX 116 C64 1 0.865284 0.272823 0.423799 11.00000 0.09927 0.03666 = 0.05001 0.00789 0.00642 0.00466 C58 1 0.845057 0.268253 0.454172 11.00000 0.10624 0.03846 = 0.06015 -0.00144 0.02932 0.00802 AFIX 43 H58G 2 0.819710 0.264109 0.450555 11.00000 -1.20000 AFIX 115 C7IA 1 0.861918 0.269745 0.489837 11.00000 0.16593 0.04032 = 0.04319 -0.00095 0.03499 0.00930 AFIX 43 H7IA 2 0.848094 0.266621 0.510595 11.00000 -1.20000 AFIX 115 C139 1 0.899006 0.275807 0.495130 11.00000 0.16782 0.04389 = 0.05223 -0.00634 0.00970 -0.02679 AFIX 43 H139 2 0.910530 0.276827 0.519505 11.00000 -1.20000 AFIX 115 C4 1 0.919233 0.280378 0.464757 11.00000 0.12411 0.05880 = 0.04086 0.00071 0.00605 -0.00158 C160 1 0.902372 0.278886 0.429092 11.00000 0.11817 0.02505 = 0.04342 -0.00356 0.02212 0.00050 N54 3 0.922597 0.283456 0.398718 11.00000 0.11258 0.03585 = 0.03371 -0.00485 0.00411 0.00505 C120 1 0.959685 0.289519 0.404010 11.00000 0.10258 0.05255 = 0.04715 0.00222 0.00419 0.00012 C1JA 1 0.976546 0.291011 0.439675 11.00000 0.08503 0.04895 = 0.08582 -0.00540 -0.01376 -0.00242 AFIX 43 H1JA 2 1.001894 0.295154 0.443292 11.00000 -1.20000 AFIX 115 C92 1 0.956321 0.286440 0.470048 11.00000 0.14183 0.03767 = 0.05911 -0.01303 0.00525 -0.01333 AFIX 0 O1BA 4 0.812514 0.339001 0.626880 11.00000 0.21335 0.13230 = 0.07401 0.01844 0.01471 -0.00987 N17A 3 0.776015 0.479788 0.868941 11.00000 0.17280 0.04644 = 0.05754 0.01004 0.03419 0.01741 AFIX 43 H17A 2 0.764358 0.477804 0.847027 11.00000 -1.20000 AFIX 0 O77 4 0.662506 0.537836 0.565506 11.00000 0.22411 0.21867 = 0.05802 0.01233 0.03548 0.03176 C6BA 1 0.907844 0.624922 0.258465 11.00000 0.11424 0.08639 = 0.16258 0.00903 0.03027 -0.00590 AFIX 23 H6BA 2 0.922249 0.612369 0.264929 11.00000 -1.20000 H6BB 2 0.904959 0.632953 0.281297 11.00000 -1.20000 AFIX 0 C80 1 0.744916 0.657882 0.259531 11.00000 0.09796 0.02877 = 0.05199 0.00193 0.00913 0.00325 AFIX 116 C2CA 1 0.747307 0.682807 0.412498 11.00000 0.16508 0.06140 = 0.07615 -0.02946 -0.02371 0.04519 C88 1 0.774464 0.686956 0.440759 11.00000 0.14374 0.07576 = 0.14131 -0.00669 -0.03178 0.00470 AFIX 43 H88 2 0.797553 0.692882 0.435106 11.00000 -1.20000 AFIX 115 C310 1 0.767839 0.682434 0.477292 11.00000 0.20466 0.14605 = 0.03453 -0.00355 -0.02960 0.03548 AFIX 43 H310 2 0.786400 0.685270 0.496608 11.00000 -1.20000 AFIX 115 C3DA 1 0.734057 0.673763 0.485565 11.00000 0.26182 0.09248 = 0.07538 0.00335 0.04583 0.04533 AFIX 43 H3DA 2 0.729529 0.670673 0.510534 11.00000 -1.20000 AFIX 115 C0BA 1 0.706899 0.669614 0.457304 11.00000 0.17986 0.06642 = 0.05074 0.00997 -0.00258 0.02875 C0CA 1 0.713524 0.674136 0.420771 11.00000 0.13726 0.05628 = 0.05067 -0.00405 0.02651 0.02462 N107 3 0.686368 0.669988 0.392509 11.00000 0.15835 0.04650 = 0.03780 -0.00586 0.00433 0.01900 C133 1 0.652585 0.661317 0.400780 11.00000 0.12572 0.05360 = 0.05044 -0.00430 0.02258 0.00601 C98 1 0.645959 0.656795 0.437313 11.00000 0.22814 0.04714 = 0.06293 0.01019 0.04709 0.02570 AFIX 43 H98 2 0.622871 0.650869 0.442966 11.00000 -1.20000 AFIX 115 C142 1 0.673116 0.660944 0.465575 11.00000 0.28232 0.07484 = 0.02971 -0.00155 0.00590 0.04768 AFIX 0 O84 4 0.950765 0.203620 0.157600 11.00000 0.15186 0.27181 = 0.05688 0.03278 0.03188 0.04856 C87 1 0.980627 0.184314 0.397190 11.00000 0.17267 0.03806 = 0.07881 -0.02174 -0.04107 0.02661 O88 4 0.686052 0.640551 0.526992 11.00000 0.37171 0.13906 = 0.06146 0.04040 0.01963 0.02884 O91 4 0.567682 0.487752 0.754775 11.00000 0.12982 O96 4 0.813722 0.635957 0.819890 11.00000 10.12000 O102 4 0.835508 0.547127 0.934625 11.00000 0.12113 AFIX 116 C107 1 0.566925 0.690501 0.728063 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 C89 1 0.535213 0.689388 0.703842 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 AFIX 43 H89 2 0.511138 0.690056 0.713162 11.00000 -1.20000 AFIX 115 C116 1 0.538725 0.687297 0.665983 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 AFIX 43 H116 2 0.517051 0.686537 0.649430 11.00000 -1.20000 AFIX 115 C316 1 0.573950 0.686319 0.652346 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 AFIX 43 H316 2 0.576350 0.684890 0.626472 11.00000 -1.20000 AFIX 115 C140 1 0.605663 0.687432 0.676567 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 C3EA 1 0.602151 0.689523 0.714425 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 N123 3 0.633863 0.690636 0.738647 11.00000 0.13053 0.03926 = 0.04023 -0.00972 0.00856 -0.00198 C43 1 0.669088 0.689658 0.725011 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 C68 1 0.672602 0.687567 0.687153 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 AFIX 43 H68 2 0.696677 0.686899 0.677833 11.00000 -1.20000 AFIX 115 C110 1 0.640889 0.686454 0.662931 11.00000 0.13792 0.05184 = 0.05703 -0.00719 0.00718 -0.00774 AFIX 116 C109 1 0.958772 0.235165 0.417363 11.00000 0.12598 0.05515 = 0.05851 -0.00774 0.01168 0.01530 C5AA 1 0.977699 0.233389 0.452055 11.00000 0.14915 0.08057 = 0.04636 -0.00943 -0.00631 0.01434 AFIX 43 H5AA 2 0.964469 0.229864 0.473015 11.00000 -1.20000 AFIX 115 C268 1 1.015984 0.236770 0.456080 11.00000 0.10253 0.08672 = 0.08242 -0.02019 -0.01411 0.02440 AFIX 43 H268 2 1.028920 0.235556 0.479791 11.00000 -1.20000 AFIX 115 C3MA 1 1.035342 0.241927 0.425413 11.00000 0.09569 0.08694 = 0.10312 -0.01658 -0.00618 0.01411 AFIX 43 H3MA 2 1.061508 0.244238 0.428164 11.00000 -1.20000 AFIX 115 C3GA 1 1.016416 0.243703 0.390720 11.00000 0.12130 0.08622 = 0.06608 -0.00726 -0.00069 0.03526 C95 1 0.978131 0.240322 0.386694 11.00000 0.08565 0.06150 = 0.05155 -0.00857 -0.00059 0.00477 N78 3 0.959203 0.242098 0.352002 11.00000 0.08743 0.05836 = 0.06171 0.00230 0.00668 0.01278 C149 1 0.978560 0.247255 0.321334 11.00000 0.08740 0.06280 = 0.07460 0.00551 0.01591 0.00858 C2KA 1 1.016845 0.250636 0.325358 11.00000 0.09196 0.06249 = 0.09682 -0.00814 0.00492 -0.00113 AFIX 43 H2KA 2 1.030075 0.254160 0.304397 11.00000 -1.20000 AFIX 115 C131 1 1.035773 0.248860 0.360050 11.00000 0.09146 0.06277 = 0.10392 0.00320 0.00202 0.00533 AFIX 0 O113 4 0.542186 0.588898 0.753608 11.00000 0.15720 0.07341 = 0.11904 -0.02070 -0.03664 -0.01709 O5AA 4 0.501411 0.596133 0.884898 11.00000 0.15781 N23A 3 0.772431 0.539396 0.777979 11.00000 0.11795 0.04758 = 0.08472 -0.00187 0.02577 -0.00101 AFIX 43 H23A 2 0.751228 0.538110 0.788609 11.00000 -1.20000 AFIX 0 C143 1 0.592063 0.770879 0.863145 11.00000 0.09638 0.03208 = 0.06795 0.00196 0.01835 0.01397 AFIX 116 C144 1 0.621034 0.653095 0.300108 11.00000 0.14015 0.04910 = 0.04152 -0.00639 0.00236 -0.00051 C1MA 1 0.582702 0.651045 0.292802 11.00000 0.08286 0.07050 = 0.09786 -0.00544 0.02626 -0.00661 AFIX 43 H1MA 2 0.566741 0.650574 0.312683 11.00000 -1.20000 AFIX 115 C2IA 1 0.567721 0.649683 0.256407 11.00000 0.09832 0.07212 = 0.09086 -0.02304 -0.01191 -0.02163 AFIX 43 H2IA 2 0.541522 0.648282 0.251413 11.00000 -1.20000 AFIX 115 C7NA 1 0.591073 0.650372 0.227317 11.00000 0.11277 0.07844 = 0.05159 -0.00203 0.00423 0.00249 AFIX 43 H7NA 2 0.580834 0.649442 0.202442 11.00000 -1.20000 AFIX 115 C3 1 0.629406 0.652422 0.234623 11.00000 0.10143 0.04151 = 0.04732 -0.00172 0.01419 -0.00558 C127 1 0.644387 0.653784 0.271018 11.00000 0.10032 0.04202 = 0.04467 0.00669 0.00491 -0.00043 N46 3 0.682720 0.655834 0.278326 11.00000 0.10798 0.02831 = 0.05257 -0.00514 0.00011 -0.00114 C2AA 1 0.706072 0.656523 0.249237 11.00000 0.10696 0.04457 = 0.03219 0.01037 0.01214 0.01792 C10 1 0.691093 0.655162 0.212841 11.00000 0.10566 0.02775 = 0.04259 0.00397 0.01116 -0.00481 AFIX 43 H10 2 0.707054 0.655632 0.192960 11.00000 -1.20000 AFIX 115 C150 1 0.652760 0.653111 0.205534 11.00000 0.12876 0.04095 = 0.04627 -0.00128 -0.00685 0.01034 AFIX 0 C146 1 0.714656 0.554905 0.145194 11.00000 0.14988 0.08115 = 0.04094 0.01464 -0.01274 0.01010 AFIX 23 H14B 2 0.736091 0.548363 0.134056 11.00000 -1.20000 H14C 2 0.692148 0.546771 0.137676 11.00000 -1.20000 AFIX 0 N3A 3 0.869069 0.338794 0.827449 11.00000 0.11475 0.04728 = 0.10096 -0.00123 0.00630 0.00130 AFIX 43 H3A 2 0.845801 0.334659 0.828119 11.00000 -1.20000 AFIX 116 C159 1 0.889127 0.253554 0.263522 11.00000 0.08430 0.04182 = 0.05892 -0.00611 0.00625 -0.00017 C156 1 0.891030 0.250972 0.225541 11.00000 0.10251 0.03669 = 0.05669 0.00660 0.02964 0.00293 AFIX 43 H156 2 0.914622 0.250200 0.215222 11.00000 -1.20000 AFIX 115 C6JA 1 0.858415 0.249521 0.202659 11.00000 0.12258 0.04493 = 0.04357 -0.00670 -0.00352 0.00085 AFIX 43 H6JA 2 0.859715 0.247757 0.176700 11.00000 -1.20000 AFIX 115 C108 1 0.823896 0.250651 0.217757 11.00000 0.10083 0.03047 = 0.09066 -0.00860 0.00791 -0.00669 AFIX 43 H10B 2 0.801605 0.249659 0.202118 11.00000 -1.20000 AFIX 115 C7DA 1 0.821993 0.253233 0.255739 11.00000 0.09111 0.02360 = 0.06188 -0.00469 0.02272 -0.00803 C1 1 0.854608 0.254684 0.278622 11.00000 0.09511 0.03209 = 0.04443 -0.01313 -0.00387 -0.00040 N66 3 0.852706 0.257266 0.316603 11.00000 0.09776 0.03344 = 0.04713 0.00243 0.00737 0.00750 C2 1 0.818189 0.258396 0.331703 11.00000 0.09278 0.02500 = 0.06926 -0.00334 0.01461 -0.00040 C4FA 1 0.785573 0.256944 0.308821 11.00000 0.08872 0.03271 = 0.08187 -0.00114 0.01069 -0.00789 AFIX 43 H4FA 2 0.761982 0.257717 0.319141 11.00000 -1.20000 AFIX 115 C147 1 0.787475 0.254363 0.270839 11.00000 0.09909 0.03974 = 0.06615 -0.01191 -0.01983 -0.01337 AFIX 0 C3FA 1 0.538653 0.698467 0.788730 11.00000 0.08103 0.03586 = 0.05258 -0.00450 0.00150 0.00646 C161 1 0.480213 0.701233 0.915084 11.00000 0.09104 AFIX 23 H16A 2 0.479990 0.686973 0.905913 11.00000 -1.20000 H16B 2 0.465785 0.709842 0.896706 11.00000 -1.20000 AFIX 0 N9BA 3 0.717831 0.579707 0.824219 11.00000 0.12523 0.03677 = 0.09802 -0.01052 0.00792 0.00470 AFIX 43 H9BA 2 0.695239 0.575657 0.816538 11.00000 -1.20000 AFIX 0 C165 1 0.918865 0.526493 0.497891 11.00000 10.12000 C5LA 1 0.747373 0.505098 0.230158 11.00000 0.10000 0.03278 = 0.06464 0.00612 0.01238 -0.00622 AFIX 116 C171 1 0.696425 0.787225 0.783331 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 C217 1 0.734254 0.791426 0.781943 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 AFIX 43 H217 2 0.744600 0.793322 0.758698 11.00000 -1.20000 AFIX 115 C166 1 0.756946 0.792853 0.814564 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 AFIX 43 H166 2 0.782801 0.795725 0.813614 11.00000 -1.20000 AFIX 115 C63 1 0.741809 0.790080 0.848574 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 AFIX 43 H63 2 0.757317 0.791055 0.870869 11.00000 -1.20000 AFIX 115 C99 1 0.703979 0.785878 0.849963 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 C31 1 0.681287 0.784451 0.817342 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 N48 3 0.643458 0.780250 0.818729 11.00000 0.15929 0.03034 = 0.06829 -0.01384 0.02126 0.01165 C9BA 1 0.628320 0.777476 0.852739 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 C176 1 0.651011 0.778903 0.885360 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 AFIX 43 H176 2 0.640664 0.777007 0.908604 11.00000 -1.20000 AFIX 115 C1IA 1 0.688840 0.783104 0.883972 11.00000 0.15289 0.04219 = 0.11656 -0.00583 0.04975 0.00175 AFIX 116 C177 1 0.536906 0.756901 0.824655 11.00000 0.09140 0.02790 = 0.07636 -0.00009 -0.00248 0.00663 C9 1 0.508414 0.758660 0.848622 11.00000 0.10132 0.05115 = 0.08162 -0.00130 0.02818 0.01189 AFIX 43 H9 2 0.514028 0.762569 0.873689 11.00000 -1.20000 AFIX 115 C24 1 0.471708 0.754700 0.835912 11.00000 0.07140 0.06512 = 0.12097 -0.00933 0.02237 0.00395 AFIX 43 H24 2 0.452235 0.755902 0.852293 11.00000 -1.20000 AFIX 115 C6AA 1 0.463494 0.748981 0.799236 11.00000 0.08916 0.06945 = 0.10954 -0.02012 -0.00073 0.00114 AFIX 43 H6AA 2 0.438407 0.746275 0.790550 11.00000 -1.20000 AFIX 115 C2EA 1 0.491986 0.747222 0.775269 11.00000 0.11207 0.04567 = 0.07994 -0.00186 0.01779 0.01109 C76 1 0.528692 0.751182 0.787978 11.00000 0.08370 0.02879 = 0.08548 0.00316 -0.00744 -0.00334 N76 3 0.557185 0.749423 0.764012 11.00000 0.09480 0.03499 = 0.05851 -0.00766 -0.00582 0.00524 C78 1 0.548972 0.743704 0.727336 11.00000 0.09857 0.05391 = 0.06660 0.00659 0.00213 0.00588 C180 1 0.512267 0.739744 0.714625 11.00000 0.08891 0.04687 = 0.06994 0.00185 -0.01626 -0.00526 AFIX 43 H180 2 0.506653 0.735835 0.689558 11.00000 -1.20000 AFIX 115 C0MA 1 0.483774 0.741503 0.738591 11.00000 0.10812 0.05971 = 0.08263 -0.00732 -0.01656 0.00724 AFIX 0 C4DA 1 0.878379 0.455984 0.138884 11.00000 0.14005 0.08852 = 0.05238 0.00728 0.03644 0.01316 AFIX 23 H4DA 2 0.889299 0.443749 0.151566 11.00000 -1.20000 H4DB 2 0.892075 0.468146 0.148827 11.00000 -1.20000 AFIX 0 C12 1 0.689567 0.733021 0.838420 11.00000 0.12349 0.03704 = 0.04504 -0.01448 0.01285 -0.00090 C0HA 1 0.895788 0.223538 0.431240 11.00000 0.10072 0.03651 = 0.05871 0.00307 0.00803 0.00222 C16 1 0.878256 0.453259 0.278377 11.00000 0.13515 0.03196 = 0.03225 -0.00285 0.00550 -0.00750 C19 1 0.819967 0.263468 0.372098 11.00000 0.12266 0.02635 = 0.05458 0.00278 0.00905 0.00542 AFIX 116 C20 1 0.747965 0.454618 0.234671 11.00000 0.09638 0.03474 = 0.07566 0.00152 0.01692 0.00080 C36 1 0.720118 0.454842 0.206006 11.00000 0.10306 0.06002 = 0.06219 -0.00764 -0.00337 0.00526 AFIX 43 H36 2 0.694609 0.454485 0.211436 11.00000 -1.20000 AFIX 115 C126 1 0.729595 0.455587 0.169397 11.00000 0.17075 0.04974 = 0.04573 -0.00440 -0.02888 -0.00295 AFIX 43 H126 2 0.710562 0.455740 0.149806 11.00000 -1.20000 AFIX 115 C1DA 1 0.766918 0.456109 0.161451 11.00000 0.16539 0.06223 = 0.05417 -0.00669 0.02263 0.00541 AFIX 43 H1DA 2 0.773395 0.456619 0.136430 11.00000 -1.20000 AFIX 115 C6NA 1 0.794765 0.455885 0.190116 11.00000 0.11642 0.03599 = 0.02701 0.00241 -0.01155 0.00186 C5KA 1 0.785289 0.455140 0.226725 11.00000 0.11433 0.02960 = 0.05032 0.00341 -0.00850 -0.00318 N81 3 0.813135 0.454916 0.255391 11.00000 0.12194 0.02977 = 0.03701 -0.00434 -0.00600 0.00358 C42 1 0.850459 0.455438 0.247446 11.00000 0.09215 0.04162 = 0.04295 0.00362 0.01097 -0.00095 C2LA 1 0.859936 0.456183 0.210837 11.00000 0.11164 0.03715 = 0.04953 0.00249 0.01271 -0.00148 AFIX 43 H2LA 2 0.885445 0.456540 0.205408 11.00000 -1.20000 AFIX 115 C5IA 1 0.832090 0.456407 0.182172 11.00000 0.15079 0.03927 = 0.04208 -0.00420 0.01447 -0.01224 AFIX 0 N21 3 0.793055 0.422092 0.635664 11.00000 10.12000 AFIX 137 H21B 2 0.800541 0.423432 0.612245 11.00000 -1.20000 H21C 2 0.769961 0.416307 0.634766 11.00000 -1.20000 H21D 2 0.809502 0.413999 0.649171 11.00000 -1.20000 AFIX 116 C1GA 1 0.989498 0.193832 0.330228 11.00000 0.13587 0.04934 = 0.06631 -0.00577 -0.00342 0.02104 C1HA 1 1.028113 0.192327 0.330186 11.00000 0.10548 0.07216 = 0.09869 -0.00361 -0.01869 0.01850 AFIX 43 H1HA 2 1.042715 0.190401 0.352834 11.00000 -1.20000 AFIX 115 C356 1 1.045365 0.193640 0.297006 11.00000 0.10402 0.10781 = 0.13094 -0.02575 0.04067 0.03385 AFIX 43 H356 2 1.071756 0.192611 0.296977 11.00000 -1.20000 AFIX 115 C185 1 1.024001 0.196458 0.263869 11.00000 0.13450 0.10278 = 0.07344 -0.00240 0.02290 0.00412 AFIX 43 H185 2 1.035792 0.197356 0.241192 11.00000 -1.20000 AFIX 115 C81 1 0.985386 0.197964 0.263911 11.00000 0.08513 0.06716 = 0.08545 -0.00217 -0.00166 0.01224 C164 1 0.968134 0.196651 0.297090 11.00000 0.12983 0.06913 = 0.05592 0.00025 0.02523 0.01773 N41 3 0.929519 0.198156 0.297134 11.00000 0.10054 0.05080 = 0.06012 -0.00512 0.00411 0.01545 C9EA 1 0.908155 0.200974 0.263997 11.00000 0.12109 0.05823 = 0.04082 -0.00981 0.00125 0.00516 C93 1 0.925405 0.202287 0.230817 11.00000 0.10881 0.08168 = 0.03946 -0.01124 0.01472 0.00814 AFIX 43 H93 2 0.910804 0.204213 0.208169 11.00000 -1.20000 AFIX 115 C8EA 1 0.964020 0.200782 0.230773 11.00000 0.13854 0.07038 = 0.06432 -0.00097 0.04493 0.01707 AFIX 116 C28 1 0.838380 0.355541 0.259739 11.00000 0.13062 0.02717 = 0.07407 0.00803 0.02432 0.00201 C239 1 0.827892 0.352366 0.222463 11.00000 0.15558 0.03418 = 0.04334 -0.00610 -0.00704 -0.02037 AFIX 43 H239 2 0.846406 0.351220 0.205024 11.00000 -1.20000 AFIX 115 C335 1 0.790314 0.350867 0.210703 11.00000 0.18097 0.02977 = 0.07111 -0.00041 -0.02137 -0.01581 AFIX 43 H335 2 0.783146 0.348697 0.185226 11.00000 -1.20000 AFIX 115 C381 1 0.763224 0.352543 0.236219 11.00000 0.13271 0.05031 = 0.12823 0.02600 -0.03088 -0.00888 AFIX 43 H381 2 0.737541 0.351519 0.228181 11.00000 -1.20000 AFIX 115 C238 1 0.773712 0.355719 0.273495 11.00000 0.15094 0.03664 = 0.07759 -0.00840 0.01737 -0.01120 C3LA 1 0.811290 0.357218 0.285256 11.00000 0.09077 0.04512 = 0.05674 0.00402 -0.02637 -0.00956 N137 3 0.821779 0.360393 0.322531 11.00000 0.10427 0.03943 = 0.06433 0.00929 0.00518 -0.00646 C2JA 1 0.794690 0.362070 0.348047 11.00000 0.10860 0.03604 = 0.07826 0.00484 0.01470 -0.00318 C205 1 0.757112 0.360571 0.336288 11.00000 0.12810 0.03597 = 0.12960 0.01310 0.00696 -0.00473 AFIX 43 H205 2 0.738598 0.361717 0.353727 11.00000 -1.20000 AFIX 115 C3KA 1 0.746623 0.357396 0.299012 11.00000 0.15072 0.10465 = 0.18199 -0.01504 -0.02557 -0.00442 AFIX 116 C4AA 1 0.965942 0.301226 0.303720 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 C4BA 1 1.002292 0.301429 0.292736 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 AFIX 43 H4BA 2 1.022752 0.300741 0.310800 11.00000 -1.20000 AFIX 115 C225 1 1.008706 0.302639 0.255322 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 AFIX 43 H225 2 1.033549 0.302778 0.247815 11.00000 -1.20000 AFIX 115 C254 1 0.978771 0.303646 0.228892 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 AFIX 43 H254 2 0.983155 0.304473 0.203321 11.00000 -1.20000 AFIX 115 C84 1 0.942421 0.303443 0.239875 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 C187 1 0.936006 0.302233 0.277289 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 N124 3 0.899657 0.302029 0.288274 11.00000 0.11182 0.03524 = 0.04299 0.00034 0.01194 -0.00310 C158 1 0.869721 0.303036 0.261845 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 C9FA 1 0.876135 0.304247 0.224431 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 AFIX 43 H9FA 2 0.855675 0.304935 0.206367 11.00000 -1.20000 AFIX 115 C210 1 0.912484 0.304450 0.213446 11.00000 0.14212 0.05823 = 0.06155 0.00316 0.03109 -0.00876 AFIX 0 C32 1 0.926782 0.637513 0.229694 11.00000 0.11424 0.08639 = 0.16258 0.00903 0.03027 -0.00590 AFIX 13 H32 2 0.926411 0.629466 0.206159 11.00000 -1.20000 AFIX 116 C7LA 1 0.823540 0.206991 0.317513 11.00000 0.09826 0.03087 = 0.07403 -0.00436 0.01845 -0.00244 C1LA 1 0.789917 0.202423 0.297905 11.00000 0.14574 0.02349 = 0.09031 -0.01879 -0.04937 0.02028 AFIX 43 H1LA 2 0.789262 0.200144 0.271921 11.00000 -1.20000 AFIX 115 C8CA 1 0.757251 0.201189 0.316316 11.00000 0.07375 0.05448 = 0.08265 -0.00261 0.02280 -0.00768 AFIX 43 H8CA 2 0.734271 0.198067 0.302915 11.00000 -1.20000 AFIX 115 C174 1 0.758209 0.204523 0.354336 11.00000 0.12336 0.05761 = 0.07609 0.01525 0.02880 0.00034 AFIX 43 H174 2 0.735883 0.203679 0.366919 11.00000 -1.20000 AFIX 115 C136 1 0.791832 0.209091 0.373944 11.00000 0.09890 0.04549 = 0.06523 -0.00718 -0.00289 -0.02134 C39 1 0.824498 0.210325 0.355533 11.00000 0.08337 0.03666 = 0.04898 -0.00520 0.00400 0.00620 N53 3 0.858123 0.214894 0.375140 11.00000 0.12113 0.02924 = 0.05256 0.00395 0.01990 0.00616 C30 1 0.859081 0.218228 0.413159 11.00000 0.12070 0.03688 = 0.04491 0.00778 0.01767 -0.00365 C1FA 1 0.826416 0.216993 0.431571 11.00000 0.14811 0.03857 = 0.05184 0.00742 0.01429 0.00709 AFIX 43 H1FA 2 0.827072 0.219272 0.457556 11.00000 -1.20000 AFIX 115 C11 1 0.792792 0.212425 0.411964 11.00000 0.09976 0.04289 = 0.08200 0.00877 0.02130 0.00478 AFIX 0 C37 1 0.755864 0.520279 0.395317 11.00000 0.16186 0.03964 = 0.03433 0.00049 -0.00290 0.01995 AFIX 116 C3IA 1 0.865003 0.379176 0.417560 11.00000 0.13542 0.03443 = 0.08352 -0.00347 0.02563 0.01171 C123 1 0.853344 0.375936 0.452962 11.00000 0.21288 0.06819 = 0.04509 0.00204 -0.01560 0.02968 AFIX 43 H123 2 0.829328 0.370356 0.456054 11.00000 -1.20000 AFIX 115 C129 1 0.876825 0.380860 0.483839 11.00000 0.25328 0.07437 = 0.10670 0.03501 0.06658 0.04431 AFIX 43 H12B 2 0.868857 0.378646 0.508034 11.00000 -1.20000 AFIX 115 C325 1 0.911965 0.389025 0.479314 11.00000 0.24219 0.04164 = 0.05946 -0.01013 -0.02160 0.04123 AFIX 43 H325 2 0.928014 0.392390 0.500418 11.00000 -1.20000 AFIX 115 C7GA 1 0.923625 0.392264 0.443913 11.00000 0.16112 0.04147 = 0.08047 0.00052 -0.01454 0.00158 C111 1 0.900144 0.387340 0.413035 11.00000 0.16158 0.04084 = 0.05447 -0.01874 -0.04119 0.02489 N106 3 0.911802 0.390579 0.377633 11.00000 0.14663 0.05313 = 0.06402 -0.01132 -0.02550 0.02946 C7HA 1 0.946941 0.398744 0.373108 11.00000 0.10004 0.06908 = 0.12183 0.02204 0.02991 0.00534 C196 1 0.970423 0.403668 0.403984 11.00000 0.09147 0.04804 = 0.23120 -0.03156 -0.07190 -0.00875 AFIX 43 H196 2 0.994439 0.409248 0.400891 11.00000 -1.20000 AFIX 115 C221 1 0.958765 0.400429 0.439386 11.00000 0.22030 0.09184 = 0.05920 0.02355 -0.00730 0.04297 AFIX 0 O45 4 0.605259 0.785076 0.583049 11.00000 0.16266 0.15040 = 0.07517 -0.01028 -0.00089 -0.00944 C8LA 1 0.624852 0.655750 0.369825 11.00000 0.17027 0.04789 = 0.06841 0.00247 0.05571 0.00999 C48 1 0.463400 0.702358 0.952608 11.00000 0.11255 AFIX 13 H48 2 0.465072 0.717076 0.959996 11.00000 -1.20000 AFIX 0 C5NA 1 0.669893 0.554942 0.345502 11.00000 0.12449 0.03076 = 0.07175 -0.00693 0.03155 -0.00441 C55 1 0.602426 0.664387 0.876383 11.00000 0.11167 0.03952 = 0.07491 0.00869 0.00253 0.01099 C9DA 1 0.653094 0.791368 0.716401 11.00000 0.11139 0.03090 = 0.04597 -0.00922 0.01305 0.00660 C3AA 1 0.978805 0.295498 0.370766 11.00000 0.08592 0.04489 = 0.08405 -0.00219 0.02251 -0.00952 C50A 1 0.691244 0.399030 0.850532 11.00000 0.11201 0.06727 = 0.07047 0.01912 0.03617 -0.00603 AFIX 116 C66 1 0.649646 0.739607 0.709907 11.00000 0.09559 0.04090 = 0.04346 -0.00686 -0.00011 -0.00160 C103 1 0.657017 0.741009 0.672752 11.00000 0.14604 0.03554 = 0.04057 -0.00630 0.00027 -0.00939 AFIX 43 H103 2 0.636986 0.741677 0.654212 11.00000 -1.20000 AFIX 115 C124 1 0.693699 0.741435 0.662722 11.00000 0.10842 0.06220 = 0.06797 -0.00927 0.03631 -0.00862 AFIX 43 H124 2 0.698736 0.742393 0.637328 11.00000 -1.20000 AFIX 115 C220 1 0.723008 0.740458 0.689848 11.00000 0.10099 0.05337 = 0.08564 -0.01614 0.02114 -0.01537 AFIX 43 H220 2 0.748078 0.740749 0.682993 11.00000 -1.20000 AFIX 115 C73 1 0.715637 0.739056 0.727004 11.00000 0.10225 0.04602 = 0.05039 0.00189 -0.00650 -0.01240 C57 1 0.678957 0.738631 0.737034 11.00000 0.08906 0.03805 = 0.05943 -0.00916 0.02045 -0.00700 N114 3 0.671584 0.737228 0.774189 11.00000 0.11139 0.03211 = 0.06624 -0.00383 0.02100 0.00423 C69 1 0.700893 0.736252 0.801316 11.00000 0.09931 0.03272 = 0.06741 -0.00031 -0.00918 -0.00147 C1AA 1 0.737574 0.736677 0.791287 11.00000 0.08669 0.04108 = 0.09684 0.00380 0.00548 0.00263 AFIX 43 H1AA 2 0.757605 0.736010 0.809827 11.00000 -1.20000 AFIX 115 C100 1 0.744946 0.738079 0.754132 11.00000 0.11740 0.04708 = 0.05227 0.00070 0.02421 -0.01180 AFIX 0 C67 1 0.531982 0.358781 0.731422 11.00000 0.12670 0.14541 = 0.12981 0.01914 0.02286 -0.01355 AFIX 137 H67A 2 0.532893 0.350877 0.754489 11.00000 -1.50000 H67B 2 0.517755 0.351188 0.711822 11.00000 -1.50000 H67C 2 0.519850 0.371958 0.735248 11.00000 -1.50000 AFIX 116 C77 1 0.714495 0.683989 0.821957 11.00000 0.10656 0.04045 = 0.04344 -0.01017 0.01584 0.01117 C5DA 1 0.752198 0.689021 0.824611 11.00000 0.09928 0.04042 = 0.07446 -0.00298 0.02886 0.00847 AFIX 43 H5DA 2 0.764811 0.691472 0.802787 11.00000 -1.20000 AFIX 115 C260 1 0.771444 0.690465 0.859199 11.00000 0.11274 0.05566 = 0.08265 -0.02551 0.00223 0.00022 AFIX 43 H260 2 0.797212 0.693904 0.861013 11.00000 -1.20000 AFIX 115 C7CA 1 0.752989 0.686878 0.891132 11.00000 0.12107 0.04024 = 0.06729 -0.00243 0.00337 0.00860 AFIX 43 H7CA 2 0.766144 0.687865 0.914770 11.00000 -1.20000 AFIX 115 C155 1 0.715287 0.681846 0.888477 11.00000 0.10122 0.04309 = 0.07241 0.00122 -0.02145 0.00325 C59 1 0.696040 0.680402 0.853890 11.00000 0.13010 0.03844 = 0.04754 -0.00671 -0.00087 0.00616 N71 3 0.658337 0.675370 0.851234 11.00000 0.09959 0.04257 = 0.04699 -0.00495 0.00225 -0.00262 C56 1 0.639881 0.671783 0.883167 11.00000 0.09943 0.03746 = 0.05211 0.00124 0.00160 0.00103 C148 1 0.659127 0.673227 0.917754 11.00000 0.14352 0.04173 = 0.04885 0.00070 0.01499 0.00505 AFIX 43 H14A 2 0.646513 0.670776 0.939579 11.00000 -1.20000 AFIX 115 C101 1 0.696830 0.678259 0.920410 11.00000 0.09331 0.05403 = 0.04694 -0.00085 0.00126 0.00802 AFIX 0 O83 4 1.046138 0.390588 0.257125 11.00000 0.24456 0.10063 = 0.27527 0.03542 0.05414 -0.04043 C85 1 0.956183 0.250291 0.287811 11.00000 0.09954 0.06912 = 0.04253 -0.00998 0.01283 0.00090 C9JA 1 0.902656 0.332801 0.424223 11.00000 0.15348 0.03451 = 0.07437 0.00337 -0.00266 0.01490 O1KA 4 0.856140 0.352626 1.019603 11.00000 0.57140 0.14467 = 0.13772 -0.05310 -0.11995 0.05135 AFIX 116 C61A 1 0.833405 0.442956 0.786880 11.00000 0.09569 0.04087 = 0.08009 0.01273 0.02810 -0.00991 C62A 1 0.870225 0.444789 0.777702 11.00000 0.16132 0.05376 = 0.07450 0.00564 0.02735 -0.02285 AFIX 43 H62A 2 0.889780 0.445627 0.796716 11.00000 -1.20000 AFIX 115 C63A 1 0.878432 0.445396 0.740704 11.00000 0.14648 0.04510 = 0.12626 0.00279 0.09283 -0.00634 AFIX 43 H63A 2 0.903596 0.446649 0.734431 11.00000 -1.20000 AFIX 115 C64A 1 0.849819 0.444170 0.712883 11.00000 0.17574 0.04441 = 0.09725 -0.00857 0.03929 0.00909 AFIX 43 H64A 2 0.855429 0.444585 0.687596 11.00000 -1.20000 AFIX 115 C65A 1 0.813000 0.442337 0.722061 11.00000 0.10860 0.05049 = 0.07252 0.01021 0.03111 0.00296 C66A 1 0.804792 0.441730 0.759059 11.00000 0.10847 0.03513 = 0.06374 -0.00603 0.02943 -0.00096 N14A 3 0.767974 0.439897 0.768238 11.00000 0.11831 0.04708 = 0.06813 -0.00206 0.03977 -0.01682 C67A 1 0.739361 0.438671 0.740418 11.00000 0.11401 0.04970 = 0.08475 0.00833 0.02719 -0.01443 C68A 1 0.747567 0.439278 0.703420 11.00000 0.14274 0.05058 = 0.06214 -0.01210 -0.01150 0.00684 AFIX 43 H68A 2 0.728011 0.438440 0.684406 11.00000 -1.20000 AFIX 115 C69A 1 0.784386 0.441111 0.694241 11.00000 0.17385 0.04338 = 0.07390 -0.00442 0.05255 -0.00377 AFIX 0 O97 4 0.387537 0.702433 0.696350 11.00000 10.12000 AFIX 66 C7AA 1 0.677792 0.235590 0.256092 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 C94 1 0.662259 0.242084 0.221825 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 AFIX 43 H94 2 0.672531 0.253516 0.209922 11.00000 -1.20000 AFIX 65 C353 1 0.631695 0.231850 0.204973 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 AFIX 43 H353 2 0.621079 0.236289 0.181553 11.00000 -1.20000 AFIX 65 C449 1 0.616665 0.215123 0.222389 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 AFIX 43 H449 2 0.595776 0.208129 0.210872 11.00000 -1.20000 AFIX 65 C3NA 1 0.632197 0.208629 0.256656 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 AFIX 43 H3NA 2 0.621924 0.197197 0.268559 11.00000 -1.20000 AFIX 65 C511 1 0.662761 0.218862 0.273508 11.00000 0.11680 0.09072 = 0.17990 -0.00773 -0.01151 -0.00301 AFIX 43 H511 2 0.673377 0.214424 0.296928 11.00000 -1.20000 AFIX 0 C3BA 1 1.027478 0.284447 0.549243 11.00000 0.15643 0.15784 = 0.06708 -0.01422 0.01286 0.00936 AFIX 13 H3BA 2 1.054792 0.287470 0.552783 11.00000 -1.20000 AFIX 116 C8DA 1 0.915882 0.403364 0.268368 11.00000 0.11584 0.04115 = 0.08175 0.00270 0.00298 -0.01544 C5CA 1 0.944238 0.402047 0.244161 11.00000 0.12520 0.05049 = 0.11284 0.00472 0.05521 -0.00768 AFIX 43 H5CA 2 0.969567 0.401517 0.253616 11.00000 -1.20000 AFIX 115 C282 1 0.935533 0.401505 0.206119 11.00000 0.18590 0.05017 = 0.08894 0.00507 0.06856 -0.01850 AFIX 43 H282 2 0.954913 0.400604 0.189574 11.00000 -1.20000 AFIX 115 C6CA 1 0.898473 0.402280 0.192284 11.00000 0.19695 0.05936 = 0.05658 0.00086 0.01672 0.00350 AFIX 43 H6CA 2 0.892524 0.401910 0.166284 11.00000 -1.20000 AFIX 115 C246 1 0.870116 0.403598 0.216491 11.00000 0.15060 0.04633 = 0.04704 -0.00599 0.01259 -0.01792 C132 1 0.878820 0.404140 0.254533 11.00000 0.16255 0.01911 = 0.04950 0.00321 0.00665 -0.02118 N136 3 0.850465 0.405457 0.278742 11.00000 0.12813 0.02794 = 0.05168 -0.00119 0.01517 -0.01304 C0NA 1 0.813405 0.406233 0.264908 11.00000 0.10904 0.02391 = 0.06626 0.00072 -0.00885 -0.00559 C269 1 0.804699 0.405691 0.226867 11.00000 0.17892 0.03838 = 0.06203 0.00504 -0.04286 -0.00221 AFIX 43 H269 2 0.779370 0.406221 0.217412 11.00000 -1.20000 AFIX 115 C236 1 0.833055 0.404373 0.202658 11.00000 0.18353 0.03834 = 0.03568 -0.00355 0.00611 -0.02077 AFIX 116 C0FA 1 0.816941 0.506533 0.238870 11.00000 0.07791 0.04676 = 0.04470 -0.00476 -0.00348 -0.00925 C9KA 1 0.826051 0.511966 0.203438 11.00000 0.12435 0.04338 = 0.04493 0.00168 -0.00131 0.00337 AFIX 43 H9KA 2 0.806932 0.513471 0.184132 11.00000 -1.20000 AFIX 115 C313 1 0.863133 0.515198 0.196254 11.00000 0.15057 0.05712 = 0.07786 0.01373 0.03979 -0.02430 AFIX 43 H313 2 0.869358 0.518911 0.172037 11.00000 -1.20000 AFIX 115 C6LA 1 0.891106 0.512996 0.224501 11.00000 0.10514 0.07107 = 0.06481 0.00021 0.00379 -0.02163 AFIX 43 H6LA 2 0.916450 0.515204 0.219590 11.00000 -1.20000 AFIX 115 C190 1 0.881997 0.507562 0.259933 11.00000 0.11407 0.06431 = 0.07098 -0.00681 0.00778 0.00071 C145 1 0.844915 0.504331 0.267118 11.00000 0.10279 0.04140 = 0.05297 -0.00147 0.00865 -0.01076 N50 3 0.835804 0.498897 0.302550 11.00000 0.11229 0.03253 = 0.05929 -0.00476 0.01363 -0.00542 C178 1 0.863776 0.496695 0.330797 11.00000 0.10593 0.03666 = 0.05207 -0.00622 -0.00839 0.00145 C1CA 1 0.900858 0.499926 0.323614 11.00000 0.11506 0.05498 = 0.07349 -0.01328 -0.01695 0.00095 AFIX 43 H1CB 2 0.919976 0.498421 0.342920 11.00000 -1.20000 AFIX 115 C278 1 0.909969 0.505360 0.288182 11.00000 0.08543 0.07607 = 0.08324 -0.00318 0.00345 -0.00221 AFIX 0 C0LA 1 0.869263 0.203861 0.268467 11.00000 0.09561 0.04797 = 0.04414 0.00204 0.00313 0.01317 AFIX 116 C125 1 0.955866 0.344583 0.387983 11.00000 0.16149 0.03917 = 0.08009 -0.00145 -0.00298 0.00802 C6IA 1 0.984886 0.345137 0.415459 11.00000 0.08720 0.09808 = 0.11526 -0.00587 -0.01702 -0.01587 AFIX 43 H6IA 2 0.980072 0.342433 0.440501 11.00000 -1.20000 AFIX 115 C458 1 1.020949 0.349645 0.406294 11.00000 0.15190 0.08918 = 0.20127 0.01473 -0.07045 -0.01772 AFIX 43 H458 2 1.040783 0.350023 0.425072 11.00000 -1.20000 AFIX 115 C242 1 1.027993 0.353600 0.369653 11.00000 0.10436 0.07162 = 0.26492 0.03569 -0.00804 -0.02168 AFIX 43 H242 2 1.052641 0.356682 0.363389 11.00000 -1.20000 AFIX 115 C259 1 0.998974 0.353047 0.342176 11.00000 0.09209 0.08842 = 0.16058 0.05333 -0.01063 -0.03080 C232 1 0.962910 0.348539 0.351341 11.00000 0.11431 0.04384 = 0.08536 0.00654 -0.00238 0.00667 N170 3 0.933889 0.347986 0.323866 11.00000 0.10253 0.03617 = 0.07173 0.00298 0.01396 -0.01210 C6EA 1 0.940932 0.351941 0.287225 11.00000 0.11525 0.04827 = 0.08296 -0.00540 0.02465 -0.00241 C248 1 0.976995 0.356449 0.278059 11.00000 0.13928 0.07601 = 0.11260 0.02660 0.04758 -0.02441 AFIX 43 H248 2 0.981809 0.359152 0.253016 11.00000 -1.20000 AFIX 115 C250 1 1.006016 0.357002 0.305534 11.00000 0.11718 0.09079 = 0.35818 0.03240 0.02232 -0.02546 AFIX 0 C6GA 1 0.580579 0.740614 0.704364 11.00000 0.10433 0.04532 = 0.06479 -0.00327 0.01934 0.00201 C1C 1 0.638667 0.541376 0.761322 11.00000 0.12105 0.04963 = 0.04140 0.00045 0.00720 0.00698 C8AA 1 0.593912 0.373913 0.745795 11.00000 0.10123 0.10354 = 0.12166 -0.00420 0.01902 -0.02214 AFIX 23 H8AA 2 0.598211 0.366261 0.769321 11.00000 -1.20000 H8AB 2 0.581456 0.386973 0.751191 11.00000 -1.20000 AFIX 116 C7KA 1 0.557727 0.650676 0.824983 11.00000 0.08051 0.04900 = 0.08462 0.00983 -0.02114 -0.00445 C326 1 0.524135 0.650112 0.841919 11.00000 0.08637 0.07199 = 0.12618 0.01419 -0.00054 0.01038 AFIX 43 H326 2 0.523474 0.653636 0.867353 11.00000 -1.20000 AFIX 115 C446 1 0.491510 0.644392 0.821640 11.00000 0.10317 0.08353 = 0.17309 -0.03759 0.00185 -0.00922 AFIX 43 H446 2 0.468551 0.644007 0.833215 11.00000 -1.20000 AFIX 115 C345 1 0.492476 0.639236 0.784425 11.00000 0.16976 0.04750 = 0.18981 -0.00916 -0.09908 0.00296 AFIX 43 H345 2 0.470178 0.635327 0.770565 11.00000 -1.20000 AFIX 115 C365 1 0.526068 0.639800 0.767489 11.00000 0.11758 0.06642 = 0.11552 -0.00572 -0.01590 0.00532 C6MA 1 0.558694 0.645519 0.787767 11.00000 0.14403 0.03555 = 0.07678 -0.00625 -0.04491 -0.00377 N67 3 0.592286 0.646083 0.770832 11.00000 0.14344 0.04212 = 0.05966 -0.00099 -0.00995 -0.00261 C4KA 1 0.593254 0.640927 0.733617 11.00000 0.15695 0.04926 = 0.06935 -0.01195 -0.05189 0.00078 C351 1 0.560629 0.635207 0.713338 11.00000 0.22297 0.06924 = 0.07143 0.01893 -0.01965 -0.01949 AFIX 43 H351 2 0.561290 0.631683 0.687903 11.00000 -1.20000 AFIX 115 C0IA 1 0.527037 0.634644 0.730273 11.00000 0.15330 0.06016 = 0.14148 0.01384 -0.08339 -0.00682 AFIX 0 O4DA 4 1.042032 0.377495 0.199087 11.00000 0.32084 0.11580 = 0.26889 0.03617 0.16661 -0.01681 AFIX 116 C8HA 1 0.675152 0.552187 0.275737 11.00000 0.12157 0.04119 = 0.05384 -0.00613 0.00520 -0.01631 C17 1 0.638054 0.549891 0.262726 11.00000 0.09589 0.05161 = 0.08753 -0.00941 0.00170 -0.00808 AFIX 43 H17 2 0.619088 0.549027 0.279736 11.00000 -1.20000 AFIX 115 C1KA 1 0.628706 0.548859 0.224827 11.00000 0.09475 0.06515 = 0.07643 -0.00645 -0.02326 -0.01732 AFIX 43 H1KA 2 0.603351 0.547290 0.215934 11.00000 -1.20000 AFIX 115 C7EA 1 0.656455 0.550124 0.199938 11.00000 0.15792 0.04714 = 0.04156 -0.00493 -0.01612 -0.00737 AFIX 43 H7EA 2 0.650066 0.549419 0.174036 11.00000 -1.20000 AFIX 115 C72 1 0.693553 0.552420 0.212949 11.00000 0.10129 0.02629 = 0.05131 -0.00847 -0.01837 0.00170 C128 1 0.702902 0.553452 0.250848 11.00000 0.12828 0.01562 = 0.05243 -0.00027 0.00466 0.00359 N69 3 0.739999 0.555748 0.263860 11.00000 0.10397 0.02857 = 0.05212 0.00349 -0.02333 -0.00298 C5BA 1 0.767749 0.557012 0.238973 11.00000 0.13688 0.02335 = 0.05148 0.00988 0.02942 0.00830 C26 1 0.758402 0.555980 0.201073 11.00000 0.12566 0.03599 = 0.03632 0.00616 0.01614 0.00598 AFIX 43 H26 2 0.777368 0.556844 0.184064 11.00000 -1.20000 AFIX 115 C6DA 1 0.721304 0.553684 0.188061 11.00000 0.10565 0.05585 = 0.04445 -0.00444 -0.00880 0.01095 AFIX 0 C9CA 1 0.906859 0.444664 0.399045 11.00000 0.13686 0.02356 = 0.07720 -0.00799 -0.02508 0.00523 C151 1 0.739831 0.624480 0.416953 11.00000 0.12510 0.08030 = 0.05968 -0.00738 0.02348 -0.00865 C0DA 1 0.637890 0.533931 0.622127 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 23 H0DA 2 0.623330 0.544633 0.634045 11.00000 -1.20000 H0DB 2 0.627818 0.520405 0.628588 11.00000 -1.20000 AFIX 0 C5MA 1 0.570859 0.362325 0.720283 11.00000 0.11674 0.21157 = 0.13420 0.00134 0.04040 -0.00307 AFIX 13 H5MA 2 0.568082 0.370761 0.697196 11.00000 -1.20000 AFIX 116 C1D 1 0.768526 0.539316 0.737834 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 C112 1 0.796898 0.538822 0.713552 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 43 H112 2 0.822255 0.539410 0.722907 11.00000 -1.20000 AFIX 115 C113 1 0.788170 0.537467 0.675581 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 43 H113 2 0.807561 0.537129 0.658985 11.00000 -1.20000 AFIX 115 C114 1 0.751070 0.536607 0.661893 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 43 H114 2 0.745105 0.535682 0.635942 11.00000 -1.20000 AFIX 115 C115 1 0.722697 0.537102 0.686175 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 C6 1 0.731425 0.538456 0.724146 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 N24A 3 0.703054 0.538950 0.748430 11.00000 0.19445 0.02906 = 0.04342 -0.00217 0.04439 0.00373 C117 1 0.665953 0.538090 0.734742 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 C118 1 0.657224 0.536736 0.696772 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 43 H11B 2 0.631868 0.536148 0.687417 11.00000 -1.20000 AFIX 115 C1F 1 0.685596 0.536242 0.672489 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 AFIX 116 C21A 1 0.710884 0.340541 0.803352 11.00000 0.10409 0.05437 = 0.08663 0.02250 0.00885 -0.01091 C22A 1 0.678769 0.332756 0.784821 11.00000 0.13932 0.06834 = 0.11907 -0.00840 -0.00457 -0.03912 AFIX 43 H22C 2 0.678841 0.329188 0.759358 11.00000 -1.20000 AFIX 115 C23A 1 0.646547 0.330193 0.803545 11.00000 0.12824 0.10894 = 0.11532 0.00225 0.01099 -0.04140 AFIX 43 H23B 2 0.624598 0.324872 0.790880 11.00000 -1.20000 AFIX 115 C24A 1 0.646441 0.335414 0.840801 11.00000 0.11640 0.12337 = 0.11172 0.01400 0.03580 -0.03282 AFIX 43 H24D 2 0.624419 0.333662 0.853598 11.00000 -1.20000 AFIX 115 C25A 1 0.678556 0.343199 0.859333 11.00000 0.09642 0.11225 = 0.08857 0.02857 0.02820 -0.03953 C26A 1 0.710778 0.345762 0.840609 11.00000 0.09208 0.05150 = 0.12845 0.02684 0.00782 -0.01882 N6A 3 0.742894 0.353547 0.859139 11.00000 0.10462 0.05512 = 0.10921 0.02304 0.02482 -0.01521 C27A 1 0.742789 0.358768 0.896395 11.00000 0.14446 0.08728 = 0.10777 0.04565 0.01209 -0.04270 C28A 1 0.710568 0.356205 0.915120 11.00000 0.13035 0.19173 = 0.07319 0.03598 0.03463 -0.01856 AFIX 43 H28C 2 0.710496 0.359773 0.940582 11.00000 -1.20000 AFIX 115 C29A 1 0.678452 0.348420 0.896589 11.00000 0.08735 0.14707 = 0.13859 0.05016 0.03631 -0.04147 AFIX 0 C183 1 0.806872 0.557466 0.255433 11.00000 0.11630 0.02219 = 0.05036 -0.00906 -0.01756 -0.01020 C184 1 0.674904 0.602861 0.266286 11.00000 0.10875 0.03695 = 0.05041 -0.00322 0.01199 0.00214 AFIX 116 C191 1 0.521152 0.795467 0.728954 11.00000 0.11094 0.05262 = 0.10684 0.00788 0.01822 0.00834 C291 1 0.484511 0.795136 0.713813 11.00000 0.12820 0.08252 = 0.15030 -0.00202 -0.01626 0.02910 AFIX 43 H291 2 0.464452 0.796658 0.729415 11.00000 -1.20000 AFIX 115 C266 1 0.477221 0.792578 0.675845 11.00000 0.13252 0.09563 = 0.09295 -0.01989 -0.05238 0.00498 AFIX 43 H266 2 0.452179 0.792352 0.665497 11.00000 -1.20000 AFIX 115 C175 1 0.506571 0.790351 0.653017 11.00000 0.19610 0.06880 = 0.08556 -0.01156 0.00939 0.03182 AFIX 43 H175 2 0.501588 0.788603 0.627067 11.00000 -1.20000 AFIX 115 C186 1 0.543211 0.790682 0.668157 11.00000 0.08404 0.05558 = 0.09567 0.00875 -0.01250 0.00383 C2DA 1 0.550502 0.793240 0.706125 11.00000 0.11163 0.01880 = 0.09366 -0.00011 -0.01609 0.00807 N132 3 0.587142 0.793571 0.721268 11.00000 0.10231 0.02231 = 0.07295 0.00824 0.00372 0.00241 C235 1 0.616493 0.791344 0.698440 11.00000 0.14303 0.03810 = 0.05353 -0.00015 0.00555 -0.01448 C9GA 1 0.609203 0.788786 0.660471 11.00000 0.15395 0.04830 = 0.04739 -0.00763 -0.00250 -0.01201 AFIX 43 H9GA 2 0.629263 0.787264 0.644870 11.00000 -1.20000 AFIX 115 C253 1 0.572563 0.788455 0.645330 11.00000 0.21217 0.04339 = 0.05400 -0.01062 0.00230 -0.01139 AFIX 116 C41A 1 0.760521 0.389488 0.742921 11.00000 0.08482 0.04773 = 0.07445 0.00133 0.02414 -0.01091 C42A 1 0.762562 0.385784 0.705261 11.00000 0.14716 0.02804 = 0.11243 -0.00597 0.04094 -0.00100 AFIX 43 H42D 2 0.786063 0.385971 0.694684 11.00000 -1.20000 AFIX 115 C43A 1 0.730219 0.381807 0.683076 11.00000 0.16344 0.06018 = 0.10082 -0.01460 0.04242 -0.01220 AFIX 43 H43F 2 0.731614 0.379275 0.657336 11.00000 -1.20000 AFIX 115 C44A 1 0.695834 0.381534 0.698551 11.00000 0.13792 0.04909 = 0.11201 -0.01462 0.01686 -0.01568 AFIX 43 H44C 2 0.673728 0.378815 0.683388 11.00000 -1.20000 AFIX 115 C45A 1 0.693792 0.385238 0.736211 11.00000 0.08999 0.05983 = 0.08651 0.00596 0.03350 0.00085 C46A 1 0.726136 0.389215 0.758397 11.00000 0.10722 0.04948 = 0.07620 -0.00736 0.00685 -0.01280 N10A 3 0.724096 0.392920 0.796058 11.00000 0.10295 0.04920 = 0.08438 -0.00514 0.00889 -0.01558 C47A 1 0.689711 0.392647 0.811533 11.00000 0.08539 0.05488 = 0.09322 -0.00111 0.03470 -0.01449 C48A 1 0.657367 0.388669 0.789349 11.00000 0.09383 0.07024 = 0.10781 0.01654 0.01858 -0.00708 AFIX 43 H48A 2 0.633867 0.388483 0.799926 11.00000 -1.20000 AFIX 115 C49A 1 0.659407 0.384965 0.751688 11.00000 0.15073 0.03926 = 0.11986 -0.01254 0.03262 -0.00112 AFIX 0 C195 1 0.501572 0.617682 0.673105 11.00000 10.18000 AFIX 23 H19A 2 0.517552 0.605492 0.677732 11.00000 -1.20000 H19B 2 0.514127 0.626972 0.656285 11.00000 -1.20000 AFIX 0 C198 1 0.570739 0.591998 0.772977 11.00000 0.13468 0.04891 = 0.10284 -0.00263 -0.03692 0.00365 O200 4 0.916647 0.452206 0.087897 11.00000 0.13622 AFIX 116 C201 1 0.701289 0.507013 0.353518 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 C230 1 0.673246 0.504132 0.377666 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 AFIX 43 H230 2 0.678375 0.506131 0.403537 11.00000 -1.20000 AFIX 115 C314 1 0.637699 0.498326 0.363961 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 AFIX 43 H314 2 0.618533 0.496357 0.380465 11.00000 -1.20000 AFIX 115 C53 1 0.630194 0.495401 0.326107 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 AFIX 43 H53 2 0.605899 0.491433 0.316740 11.00000 -1.20000 AFIX 115 C322 1 0.658237 0.498282 0.301958 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 C214 1 0.693785 0.504088 0.315663 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 N97 3 0.721829 0.506969 0.291516 11.00000 0.08744 0.04619 = 0.05515 0.00802 0.00197 0.00393 C5JA 1 0.714326 0.504045 0.253662 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 C263 1 0.678779 0.498238 0.239956 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 AFIX 43 H263 2 0.673651 0.496239 0.214084 11.00000 -1.20000 AFIX 115 C197 1 0.650735 0.495357 0.264104 11.00000 0.11186 0.04890 = 0.08495 0.00613 0.00913 -0.00155 AFIX 0 C90A 1 0.768186 0.489692 0.736981 11.00000 0.10021 0.04604 = 0.09153 0.00221 -0.00024 0.00091 N208 3 0.667775 0.538407 0.488606 11.00000 0.15959 AFIX 137 H20C 2 0.645222 0.538555 0.475489 11.00000 -1.20000 H20D 2 0.664368 0.536308 0.513024 11.00000 -1.20000 H20E 2 0.682056 0.528168 0.480094 11.00000 -1.20000 AFIX 0 C209 1 0.820589 0.741628 0.788050 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 23 H20A 2 0.810553 0.752003 0.804641 11.00000 -1.20000 H20B 2 0.821123 0.728191 0.800665 11.00000 -1.20000 AFIX 116 C211 1 0.678411 0.610617 0.397828 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 C8GA 1 0.662680 0.608683 0.431726 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H8GA 2 0.677014 0.611859 0.454046 11.00000 -1.20000 AFIX 115 C401 1 0.625976 0.602101 0.432964 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H401 2 0.615224 0.600779 0.456132 11.00000 -1.20000 AFIX 115 C312 1 0.605003 0.597454 0.400306 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H312 2 0.579917 0.592956 0.401153 11.00000 -1.20000 AFIX 115 C14 1 0.620734 0.599389 0.366408 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 C47 1 0.657438 0.605970 0.365169 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 N1 3 0.673171 0.607905 0.331273 11.00000 0.09701 0.04163 = 0.07585 -0.00771 0.01119 -0.00314 C0AA 1 0.652198 0.603258 0.298614 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 C71 1 0.615494 0.596677 0.299852 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H71 2 0.601161 0.593501 0.277531 11.00000 -1.20000 AFIX 115 C247 1 0.599762 0.594742 0.333748 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 116 C212 1 0.631134 0.615166 0.888582 11.00000 0.11461 0.05821 = 0.05293 0.00945 0.00244 0.00644 C228 1 0.631559 0.618989 0.926423 11.00000 0.15806 0.07986 = 0.07751 -0.01125 -0.00278 0.02308 AFIX 43 H228 2 0.653599 0.624010 0.939372 11.00000 -1.20000 AFIX 115 C408 1 0.599739 0.615466 0.945319 11.00000 0.19563 0.13695 = 0.06427 -0.00350 0.04329 0.03884 AFIX 43 H408 2 0.600030 0.618079 0.971182 11.00000 -1.20000 AFIX 115 C475 1 0.567492 0.608120 0.926374 11.00000 0.15141 0.10343 = 0.09173 0.00289 0.01405 0.01335 AFIX 43 H475 2 0.545744 0.605712 0.939288 11.00000 -1.20000 AFIX 115 C432 1 0.567065 0.604296 0.888533 11.00000 0.16570 0.08126 = 0.07905 -0.00918 0.00588 -0.01151 C206 1 0.598886 0.607819 0.869637 11.00000 0.13235 0.06849 = 0.06913 -0.00437 0.01279 0.03028 N176 3 0.598461 0.603996 0.831795 11.00000 0.13202 0.04950 = 0.07595 0.00771 0.00944 0.02144 C227 1 0.566215 0.596650 0.812849 11.00000 0.13082 0.06278 = 0.08892 -0.00791 -0.03197 0.01923 C376 1 0.534394 0.593126 0.831744 11.00000 0.14112 0.07213 = 0.15204 -0.00691 0.03874 -0.01678 AFIX 43 H376 2 0.512355 0.588105 0.818795 11.00000 -1.20000 AFIX 115 C520 1 0.534819 0.596950 0.869585 11.00000 0.17682 0.07875 = 0.15696 -0.00124 0.07372 0.00274 AFIX 116 C1E 1 0.715481 0.521360 0.889991 11.00000 0.14917 0.05415 = 0.09340 0.01304 0.04575 0.01996 C102 1 0.705410 0.519170 0.926219 11.00000 0.20815 0.05564 = 0.06006 -0.00008 0.05051 0.04461 AFIX 43 H102 2 0.681506 0.513915 0.930854 11.00000 -1.20000 AFIX 115 C1N 1 0.730313 0.524669 0.955665 11.00000 0.19952 0.09015 = 0.05398 0.00512 0.02533 0.03681 AFIX 43 H1N 2 0.723429 0.523172 0.980425 11.00000 -1.20000 AFIX 115 C104 1 0.765287 0.532357 0.948884 11.00000 0.13981 0.07224 = 0.09114 -0.01240 -0.01872 0.02910 AFIX 43 H104 2 0.782307 0.536115 0.969009 11.00000 -1.20000 AFIX 115 C1B 1 0.775359 0.534546 0.912656 11.00000 0.11895 0.07173 = 0.07466 0.00465 0.02708 0.00259 C1I 1 0.750456 0.529048 0.883209 11.00000 0.12719 0.05447 = 0.05524 -0.00892 0.00397 0.00430 N22A 3 0.760526 0.531237 0.846980 11.00000 0.13434 0.04773 = 0.06467 0.00777 0.00130 0.00497 C1J 1 0.795500 0.538925 0.840198 11.00000 0.14997 0.04322 = 0.07911 -0.00831 0.01436 0.01424 C1L 1 0.820404 0.544424 0.869644 11.00000 0.12716 0.08756 = 0.08522 0.00952 0.00312 0.02003 AFIX 43 H1L 2 0.844307 0.549679 0.865008 11.00000 -1.20000 AFIX 115 C1M 1 0.810333 0.542235 0.905872 11.00000 0.19990 0.07183 = 0.08301 -0.01440 -0.01534 0.01609 AFIX 116 C218 1 0.793692 0.654661 0.312017 11.00000 0.11767 0.02779 = 0.06017 -0.00422 0.00254 0.01822 C252 1 0.823852 0.663055 0.295241 11.00000 0.07979 0.06681 = 0.08791 -0.00002 -0.00310 0.00348 AFIX 43 H252 2 0.820998 0.667466 0.270175 11.00000 -1.20000 AFIX 115 C372 1 0.858189 0.664996 0.315140 11.00000 0.14634 0.08874 = 0.10489 -0.01369 0.01248 -0.02260 AFIX 43 H372 2 0.878802 0.670733 0.303674 11.00000 -1.20000 AFIX 115 C257 1 0.862366 0.658543 0.351815 11.00000 0.09265 0.06160 = 0.10941 -0.00189 0.02217 -0.00197 AFIX 43 H257 2 0.885833 0.659869 0.365415 11.00000 -1.20000 AFIX 115 C70 1 0.832206 0.650149 0.368592 11.00000 0.14770 0.06588 = 0.09006 -0.02952 -0.04489 0.03086 C7 1 0.797869 0.648208 0.348693 11.00000 0.11143 0.04825 = 0.07040 -0.02100 0.00402 0.00007 N32 3 0.767708 0.639814 0.365469 11.00000 0.11803 0.04725 = 0.04357 -0.00502 -0.00975 0.01851 C5FA 1 0.771884 0.633361 0.402144 11.00000 0.13751 0.05236 = 0.09633 -0.02978 -0.01640 0.00711 C35 1 0.806220 0.635301 0.422043 11.00000 0.16532 0.03392 = 0.06189 -0.01250 -0.00787 -0.00304 AFIX 43 H35 2 0.809074 0.630891 0.447109 11.00000 -1.20000 AFIX 115 C396 1 0.836381 0.643695 0.405268 11.00000 0.12665 0.07260 = 0.11612 -0.02273 -0.03071 -0.01270 AFIX 116 C219 1 0.786390 0.416333 0.361370 11.00000 0.14153 0.02703 = 0.08267 -0.00218 0.02247 0.01088 C294 1 0.751325 0.409401 0.369659 11.00000 0.13372 0.03047 = 0.12328 0.01377 0.03158 0.01483 AFIX 43 H294 2 0.733760 0.405230 0.350283 11.00000 -1.20000 AFIX 115 C265 1 0.741960 0.408573 0.406298 11.00000 0.21775 0.03400 = 0.14842 0.03014 0.11552 0.01145 AFIX 43 H265 2 0.717995 0.403836 0.411963 11.00000 -1.20000 AFIX 115 C467 1 0.767660 0.414676 0.434648 11.00000 0.17676 0.05137 = 0.10647 0.00745 0.05108 0.03527 AFIX 43 H467 2 0.761259 0.414111 0.459690 11.00000 -1.20000 AFIX 115 C330 1 0.802725 0.421608 0.426360 11.00000 0.17022 0.05770 = 0.05275 0.02048 0.03166 0.01130 C4JA 1 0.812090 0.422436 0.389721 11.00000 0.11888 0.04141 = 0.05865 0.00267 0.03655 0.00232 N151 3 0.847155 0.429367 0.381430 11.00000 0.13285 0.03583 = 0.05158 0.00501 0.02165 0.01151 C152 1 0.872855 0.435470 0.409780 11.00000 0.14207 0.05119 = 0.02865 -0.00223 -0.01178 0.00723 C8JA 1 0.863492 0.434642 0.446419 11.00000 0.17064 0.06493 = 0.04618 -0.01494 -0.00555 0.04130 AFIX 43 H8JA 2 0.881057 0.438813 0.465794 11.00000 -1.20000 AFIX 115 C318 1 0.828427 0.427711 0.454709 11.00000 0.20082 0.09146 = 0.05063 0.02519 0.06356 0.07856 AFIX 0 C223 1 0.685782 0.557204 0.484310 11.00000 0.14780 AFIX 23 H22A 2 0.706529 0.558576 0.503640 11.00000 -1.20000 H22B 2 0.667908 0.568466 0.487657 11.00000 -1.20000 AFIX 0 C237 1 0.809183 0.367405 0.386611 11.00000 0.12944 0.03963 = 0.07086 0.00258 -0.00901 0.01370 C240 1 0.776000 0.698589 0.358230 11.00000 0.10403 0.05220 = 0.11228 0.00062 -0.00796 0.00757 C241 1 0.949598 0.402511 0.331851 11.00000 0.09389 0.05576 = 0.10915 -0.00571 0.00053 -0.02247 C243 1 0.533870 0.811679 0.829710 11.00000 0.09086 0.04126 = 0.11399 -0.01953 0.00976 0.00603 AFIX 137 H24A 2 0.560229 0.808190 0.827911 11.00000 -1.50000 H24B 2 0.523965 0.804039 0.850183 11.00000 -1.50000 H24C 2 0.531551 0.826372 0.834288 11.00000 -1.50000 AFIX 0 C255 1 0.786516 0.408844 0.292671 11.00000 0.08930 0.02735 = 0.08101 0.00623 -0.01226 0.00296 C258 1 0.949326 0.178689 0.422214 11.00000 0.12967 0.05761 = 0.04639 -0.00367 0.00213 0.00527 AFIX 137 H25A 2 0.945161 0.190068 0.439064 11.00000 -1.50000 H25B 2 0.956522 0.166477 0.436685 11.00000 -1.50000 H25C 2 0.926313 0.175930 0.406868 11.00000 -1.50000 AFIX 0 C1G 1 0.660965 0.505823 0.854933 11.00000 0.09789 0.07315 = 0.08078 0.01045 0.01709 0.02141 C267 1 0.701257 0.687688 0.753249 11.00000 0.11805 0.03583 = 0.06535 -0.01820 -0.00112 0.00007 C20A 1 0.751510 0.339166 0.751607 11.00000 0.10070 0.03570 = 0.12727 0.00280 0.02707 0.00626 C275 1 0.426009 0.698007 0.949288 11.00000 0.19270 AFIX 137 H27A 2 0.421468 0.686613 0.931970 11.00000 -1.50000 H27B 2 0.412180 0.710063 0.939922 11.00000 -1.50000 H27C 2 0.417622 0.694230 0.973594 11.00000 -1.50000 AFIX 116 C81A 1 0.811625 0.488389 0.865818 11.00000 0.11958 0.05284 = 0.09850 0.00229 0.05167 0.01029 C82A 1 0.839383 0.491316 0.894042 11.00000 0.18233 0.04212 = 0.05780 -0.01702 -0.01443 0.00638 AFIX 43 H82A 2 0.833896 0.489531 0.919170 11.00000 -1.20000 AFIX 115 C83A 1 0.875171 0.496857 0.885501 11.00000 0.11455 0.06927 = 0.09775 0.00234 0.00330 -0.00789 AFIX 43 H83A 2 0.894142 0.498859 0.904791 11.00000 -1.20000 AFIX 115 C84A 1 0.883200 0.499471 0.848735 11.00000 0.13074 0.04684 = 0.14285 -0.01338 0.04239 0.00171 AFIX 43 H84A 2 0.907660 0.503258 0.842897 11.00000 -1.20000 AFIX 115 C85A 1 0.855442 0.496543 0.820510 11.00000 0.11019 0.06067 = 0.11290 -0.01246 0.02050 -0.02719 C86A 1 0.819655 0.491002 0.829052 11.00000 0.12784 0.02768 = 0.10707 -0.00678 0.04341 0.00439 N18A 3 0.791896 0.488074 0.800828 11.00000 0.11761 0.02511 = 0.08809 -0.00558 0.02698 0.00013 C87A 1 0.799924 0.490687 0.764062 11.00000 0.15038 0.03034 = 0.09643 0.00059 0.05523 -0.01125 C88A 1 0.835711 0.496228 0.755520 11.00000 0.13352 0.05068 = 0.08165 0.00886 0.05041 0.00652 AFIX 43 H88A 2 0.841199 0.498013 0.730392 11.00000 -1.20000 AFIX 115 C89A 1 0.863470 0.499156 0.783743 11.00000 0.11095 0.07312 = 0.10418 0.00974 0.02354 -0.00848 AFIX 0 C279 1 1.013053 0.290634 0.510060 11.00000 0.10410 0.12455 = 0.08221 -0.02882 -0.00643 -0.00755 AFIX 23 H27D 2 1.016392 0.305512 0.506550 11.00000 -1.20000 H27E 2 1.027161 0.283334 0.491531 11.00000 -1.20000 AFIX 0 C286 1 0.647697 0.687756 0.621031 11.00000 0.11568 AFIX 23 H28A 2 0.623748 0.684956 0.606708 11.00000 -1.20000 H28B 2 0.654919 0.701971 0.615455 11.00000 -1.20000 AFIX 116 C71A 1 0.669396 0.445860 0.812090 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 C72A 1 0.633811 0.438682 0.801515 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 AFIX 43 H72A 2 0.628022 0.434244 0.776772 11.00000 -1.20000 AFIX 115 C73A 1 0.606695 0.437999 0.827144 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 AFIX 43 H73A 2 0.582375 0.433094 0.819917 11.00000 -1.20000 AFIX 115 C74A 1 0.615165 0.444494 0.863348 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 AFIX 43 H74A 2 0.596632 0.444027 0.880864 11.00000 -1.20000 AFIX 115 C75A 1 0.650749 0.451671 0.873922 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 C76A 1 0.677865 0.452354 0.848294 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 N16A 3 0.713450 0.459532 0.858867 11.00000 0.12584 0.03435 = 0.09091 0.01374 0.04069 0.00771 C77A 1 0.721921 0.466026 0.895070 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 C78A 1 0.694806 0.465343 0.920700 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 AFIX 43 H78A 2 0.700595 0.469782 0.945443 11.00000 -1.20000 AFIX 115 C79A 1 0.659221 0.458166 0.910126 11.00000 0.13958 0.08675 = 0.16920 0.02155 0.08885 0.00424 AFIX 0 C290 1 0.716256 0.681623 0.959955 11.00000 0.10833 AFIX 23 H29A 2 0.741732 0.675822 0.960082 11.00000 -1.20000 H29B 2 0.719006 0.696535 0.963902 11.00000 -1.20000 AFIX 116 C1A 1 0.777609 0.311028 0.909622 11.00000 0.27297 0.07403 = 0.06285 0.00399 0.03785 -0.03664 C2A 1 0.756346 0.306819 0.939418 11.00000 0.33543 0.09719 = 0.14888 -0.01152 0.12253 -0.04106 AFIX 43 H2A 2 0.732452 0.300670 0.935288 11.00000 -1.20000 AFIX 115 C3A 1 0.770041 0.311607 0.975259 11.00000 0.59233 0.12357 = 0.09237 -0.00481 0.13970 0.05559 AFIX 43 H3AB 2 0.755509 0.308730 0.995624 11.00000 -1.20000 AFIX 115 C4A 1 0.805001 0.320604 0.981304 11.00000 0.45535 0.12940 = 0.09813 0.01016 0.03307 -0.01966 AFIX 43 H4A 2 0.814361 0.323876 1.005799 11.00000 -1.20000 AFIX 115 C5A 1 0.826265 0.324813 0.951507 11.00000 0.40180 0.08060 = 0.08824 0.01919 0.03012 0.06271 C6A 1 0.812569 0.320025 0.915666 11.00000 0.21816 0.05348 = 0.05653 0.00387 0.00414 0.01101 N2A 3 0.833831 0.324234 0.885868 11.00000 0.18064 0.04452 = 0.08922 0.01216 -0.02201 0.00433 C7A 1 0.868791 0.333231 0.891912 11.00000 0.16817 0.06993 = 0.09058 -0.00062 -0.03378 0.02305 C8A 1 0.882487 0.338019 0.927752 11.00000 0.20916 0.04833 = 0.18749 -0.01990 -0.09222 0.01877 AFIX 43 H8A 2 0.906381 0.344168 0.931882 11.00000 -1.20000 AFIX 115 C9A 1 0.861225 0.333810 0.957550 11.00000 0.31846 0.08953 = 0.08606 -0.00454 -0.04012 0.06403 AFIX 0 C295 1 0.907658 0.353549 0.260304 11.00000 0.11373 0.04843 = 0.07988 0.01201 -0.00041 -0.01282 C60A 1 0.843729 0.440131 0.855479 11.00000 0.13155 0.03233 = 0.05507 -0.00613 0.02714 -0.00661 C309 1 0.512241 0.806226 0.794129 11.00000 0.11111 0.04750 = 0.10883 0.02048 0.00083 -0.00074 C317 1 0.642706 0.442953 0.410761 11.00000 0.12874 0.12120 = 0.11842 0.03694 0.07118 0.02316 AFIX 23 H31A 2 0.644193 0.429824 0.397332 11.00000 -1.20000 H31B 2 0.628739 0.452926 0.394560 11.00000 -1.20000 AFIX 0 C319 1 0.712923 0.452892 0.291429 11.00000 0.12930 0.03793 = 0.07667 0.00118 0.00231 0.01060 AFIX 116 C321 1 0.805136 0.311677 0.336979 11.00000 0.08375 0.06327 = 0.07559 -0.01144 -0.01541 -0.00089 C307 1 0.768533 0.306025 0.326845 11.00000 0.13602 0.03751 = 0.09800 0.00191 0.04904 0.00775 AFIX 43 H307 2 0.761073 0.303454 0.301558 11.00000 -1.20000 AFIX 115 C204 1 0.742846 0.304135 0.353709 11.00000 0.14320 0.02700 = 0.19112 -0.00287 0.00602 0.00955 AFIX 43 H204 2 0.717829 0.300272 0.346782 11.00000 -1.20000 AFIX 115 C488 1 0.753761 0.307897 0.390708 11.00000 0.15269 0.05115 = 0.13450 0.00475 0.07015 -0.01607 AFIX 43 H488 2 0.736205 0.306605 0.409068 11.00000 -1.20000 AFIX 115 C385 1 0.790364 0.313549 0.400843 11.00000 0.14430 0.06509 = 0.08820 -0.01907 0.02708 -0.01879 C138 1 0.816052 0.315439 0.373979 11.00000 0.09505 0.03707 = 0.07325 0.00679 0.03000 0.00645 N109 3 0.852655 0.321092 0.384112 11.00000 0.11719 0.02683 = 0.08095 0.00718 0.02588 0.00087 C86 1 0.863571 0.324854 0.421110 11.00000 0.16199 0.03094 = 0.04439 0.00038 -0.00527 0.00679 C23 1 0.837885 0.322964 0.447975 11.00000 0.20796 0.05689 = 0.03725 -0.00610 0.02146 0.02261 AFIX 43 H23 2 0.845346 0.325535 0.473262 11.00000 -1.20000 AFIX 115 C329 1 0.801282 0.317311 0.437842 11.00000 0.14429 0.09151 = 0.09539 0.00138 0.04684 0.01460 AFIX 0 C323 1 0.643934 0.350421 0.956118 11.00000 10.12000 AFIX 23 H32A 2 0.664646 0.343614 0.970830 11.00000 -1.20000 H32B 2 0.646387 0.365356 0.959951 11.00000 -1.20000 AFIX 66 C327 1 1.004053 0.417742 0.783438 11.00000 0.12282 0.07828 = 0.12433 -0.01223 0.04738 -0.02967 C9LA 1 1.035217 0.409233 0.802518 11.00000 0.14381 0.06962 = 0.28155 -0.03560 0.07994 -0.02556 AFIX 43 H9LA 2 1.032469 0.397777 0.818244 11.00000 -1.20000 AFIX 65 C8FA 1 1.070403 0.417484 0.798589 11.00000 0.10165 0.15458 = 0.21708 -0.07081 0.04248 -0.03071 AFIX 43 H8FA 2 1.091702 0.411669 0.811630 11.00000 -1.20000 AFIX 65 C451 1 1.074425 0.434245 0.775580 11.00000 0.14389 0.13021 = 0.11201 -0.01709 0.03721 -0.06135 AFIX 43 H451 2 1.098472 0.439885 0.772895 11.00000 -1.20000 AFIX 65 C530 1 1.043261 0.442755 0.756500 11.00000 0.13685 0.14408 = 0.12481 -0.03806 0.02723 -0.04117 AFIX 43 H530 2 1.046010 0.454210 0.740774 11.00000 -1.20000 AFIX 65 C299 1 1.008075 0.434503 0.760429 11.00000 0.15959 0.15040 = 0.12364 0.00341 0.04575 -0.06004 AFIX 43 H299 2 0.986776 0.440319 0.747388 11.00000 -1.20000 AFIX 0 O328 4 0.885187 0.320158 1.023399 11.00000 0.53330 0.15917 = 0.08828 -0.00658 -0.11623 0.01643 C336 1 0.397261 0.734476 0.675814 11.00000 10.12000 AFIX 13 H336 2 0.395047 0.728186 0.650553 11.00000 -1.20000 AFIX 0 C344 1 0.375653 0.720592 0.699929 11.00000 10.12000 AFIX 23 H34A 2 0.379240 0.724928 0.726162 11.00000 -1.20000 H34B 2 0.348676 0.721281 0.692271 11.00000 -1.20000 AFIX 0 C348 1 0.914716 0.302719 0.170792 11.00000 0.24382 0.11583 = 0.04261 0.01395 0.01839 0.01232 AFIX 23 H34D 2 0.930347 0.314244 0.163198 11.00000 -1.20000 H34E 2 0.928764 0.290052 0.166213 11.00000 -1.20000 AFIX 66 C349 1 0.856843 0.747221 0.777725 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 C519 1 0.885442 0.732868 0.778898 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 43 H519 2 0.880258 0.718938 0.783895 11.00000 -1.20000 AFIX 65 C438 1 0.921627 0.738896 0.772759 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 43 H438 2 0.941174 0.729086 0.773560 11.00000 -1.20000 AFIX 65 C342 1 0.929213 0.759277 0.765447 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 43 H342 2 0.953943 0.763396 0.761251 11.00000 -1.20000 AFIX 65 C594 1 0.900613 0.773630 0.764274 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 43 H594 2 0.905798 0.787559 0.759277 11.00000 -1.20000 AFIX 65 C311 1 0.864428 0.767602 0.770413 11.00000 0.11734 0.14999 = 0.14285 0.00165 0.03286 -0.01199 AFIX 43 H311 2 0.844882 0.777412 0.769611 11.00000 -1.20000 AFIX 0 C350 1 0.964965 0.409205 0.788905 11.00000 0.13248 0.06043 = 0.17125 -0.01737 0.02055 -0.00927 AFIX 23 H35A 2 0.963253 0.395091 0.779067 11.00000 -1.20000 H35B 2 0.946136 0.417611 0.774571 11.00000 -1.20000 AFIX 0 C80A 1 0.753399 0.473326 0.898494 11.00000 0.18910 0.06605 = 0.06894 0.00693 0.04856 0.05338 AFIX 116 C91A 1 0.697910 0.488638 0.733453 11.00000 0.08976 0.05468 = 0.10372 0.01375 0.02935 0.00748 C92A 1 0.689591 0.483451 0.696530 11.00000 0.15825 0.04143 = 0.05851 -0.00753 0.03139 -0.00084 AFIX 43 H92A 2 0.709123 0.481900 0.680307 11.00000 -1.20000 AFIX 115 C93A 1 0.652694 0.480533 0.683346 11.00000 0.14543 0.08046 = 0.06591 -0.00459 -0.03013 -0.01492 AFIX 43 H93A 2 0.647008 0.476988 0.658111 11.00000 -1.20000 AFIX 115 C94A 1 0.624116 0.482801 0.707084 11.00000 0.16906 0.10046 = 0.11685 -0.03864 0.03350 0.00086 AFIX 43 H94A 2 0.598899 0.480807 0.698072 11.00000 -1.20000 AFIX 115 C95A 1 0.632435 0.487988 0.744006 11.00000 0.09639 0.07404 = 0.10103 0.01994 0.02923 -0.00509 C96A 1 0.669332 0.490907 0.757191 11.00000 0.14668 0.03786 = 0.10230 0.00267 0.02221 0.00151 N20A 3 0.677653 0.496094 0.794113 11.00000 0.12574 0.05014 = 0.08415 0.00414 0.02465 -0.00885 C97A 1 0.649075 0.498362 0.817851 11.00000 0.13181 0.06227 = 0.10224 -0.00692 0.04878 0.01718 C98A 1 0.612178 0.495444 0.804667 11.00000 0.09193 0.07377 = 0.17427 0.01353 0.03569 0.00640 AFIX 43 H98A 2 0.592647 0.496995 0.820891 11.00000 -1.20000 AFIX 115 C99A 1 0.603858 0.490257 0.767745 11.00000 0.15254 0.06375 = 0.10696 -0.00945 -0.00893 0.00130 AFIX 0 C360 1 0.787004 0.394885 0.108007 11.00000 10.12000 C362 1 0.791759 0.441431 0.652337 11.00000 0.22010 0.07315 = 0.06883 0.00077 0.01601 -0.00926 AFIX 23 H36D 2 0.771877 0.449567 0.638943 11.00000 -1.20000 H36E 2 0.815783 0.448472 0.649393 11.00000 -1.20000 AFIX 116 C31A 1 0.836615 0.383687 0.896857 11.00000 0.12815 0.05237 = 0.10743 0.00681 0.04620 0.00872 C32A 1 0.855936 0.385814 0.931287 11.00000 0.11406 0.06609 = 0.08225 -0.01183 0.00751 -0.00929 AFIX 43 H32C 2 0.843961 0.382707 0.953232 11.00000 -1.20000 AFIX 115 C33A 1 0.892778 0.392486 0.933609 11.00000 0.10870 0.08751 = 0.12022 0.01271 0.00520 0.00556 AFIX 43 H33A 2 0.905983 0.393940 0.957140 11.00000 -1.20000 AFIX 115 C34A 1 0.910299 0.397032 0.901500 11.00000 0.10362 0.06078 = 0.13120 -0.00963 0.01981 -0.01193 AFIX 43 H34C 2 0.935479 0.401593 0.903087 11.00000 -1.20000 AFIX 115 C35A 1 0.890978 0.394906 0.867070 11.00000 0.11943 0.06076 = 0.09277 -0.00370 0.03556 -0.00940 C36A 1 0.854136 0.388233 0.864748 11.00000 0.08524 0.04992 = 0.12158 -0.01039 0.02612 -0.00476 N8A 3 0.834814 0.386106 0.830319 11.00000 0.11644 0.03006 = 0.11312 -0.00508 0.03133 -0.01666 C37A 1 0.852335 0.390652 0.798210 11.00000 0.10860 0.03764 = 0.14199 -0.00273 0.03436 -0.00128 C38A 1 0.889177 0.397325 0.800531 11.00000 0.09373 0.04195 = 0.14512 -0.01103 0.06253 -0.01048 AFIX 43 H38A 2 0.901151 0.400432 0.778586 11.00000 -1.20000 AFIX 115 C39A 1 0.908498 0.399452 0.834960 11.00000 0.10564 0.04531 = 0.15051 -0.01687 0.02337 -0.01157 AFIX 0 C368 1 0.770308 0.705483 0.320046 11.00000 0.18575 0.04990 = 0.07206 0.00031 0.03563 -0.00553 AFIX 137 H36A 2 0.752347 0.696473 0.306488 11.00000 -1.50000 H36B 2 0.794119 0.705133 0.308329 11.00000 -1.50000 H36C 2 0.760622 0.719491 0.319575 11.00000 -1.50000 AFIX 0 C370 1 0.831337 0.305249 0.275924 11.00000 0.14382 0.02221 = 0.07744 0.00733 0.03090 -0.00934 C373 1 0.882863 0.454230 0.095512 11.00000 0.11637 C378 1 1.020697 0.261441 0.556963 11.00000 0.33992 0.12703 = 0.06758 -0.00279 0.00268 0.12143 AFIX 137 H37C 2 0.994515 0.259351 0.562083 11.00000 -1.50000 H37D 2 1.036865 0.257075 0.578450 11.00000 -1.50000 H37E 2 1.026432 0.253380 0.535227 11.00000 -1.50000 AFIX 0 C379 1 0.559840 0.460048 0.222101 11.00000 10.12000 AFIX 23 H37A 2 0.581513 0.451476 0.216637 11.00000 -1.20000 H37B 2 0.560850 0.461856 0.249334 11.00000 -1.20000 AFIX 0 C1K 1 0.800809 0.540980 0.800482 11.00000 0.09391 0.05152 = 0.09703 0.01338 0.03165 -0.01261 C384 1 0.869502 0.553309 0.928376 11.00000 10.12000 AFIX 23 H38B 2 0.868519 0.564886 0.910706 11.00000 -1.20000 H38C 2 0.883982 0.542048 0.918015 11.00000 -1.20000 AFIX 0 C40A 1 0.827320 0.390904 0.764148 11.00000 0.11375 0.04221 = 0.10029 -0.01976 0.02185 -0.01126 C388 1 0.734846 0.289091 0.819863 11.00000 0.14067 0.07368 = 0.09061 -0.01163 0.02683 -0.01093 AFIX 137 H38D 2 0.751298 0.277386 0.816474 11.00000 -1.50000 H38E 2 0.741820 0.300355 0.803862 11.00000 -1.50000 H38F 2 0.708914 0.285121 0.813301 11.00000 -1.50000 AFIX 0 C389 1 0.831324 0.436870 0.993750 11.00000 0.20656 0.12646 = 0.05844 -0.00301 0.02769 0.01031 AFIX 23 H38G 2 0.814352 0.431651 1.012033 11.00000 -1.20000 H38H 2 0.854615 0.428737 0.996196 11.00000 -1.20000 AFIX 0 C395 1 0.789192 0.401411 0.149054 11.00000 0.18202 0.11536 = 0.04175 0.00775 -0.03084 -0.00726 AFIX 23 H39A 2 0.775889 0.414567 0.151198 11.00000 -1.20000 H39B 2 0.776168 0.391087 0.163471 11.00000 -1.20000 AFIX 0 C398 1 1.151781 0.245946 0.350018 11.00000 10.12000 AFIX 23 H39C 2 1.157897 0.243674 0.324051 11.00000 -1.20000 H39D 2 1.175743 0.248931 0.364178 11.00000 -1.20000 AFIX 0 C402 1 0.588478 0.340633 0.707841 11.00000 0.17589 0.13482 = 0.16938 -0.05537 -0.01224 0.05708 AFIX 137 H40A 2 0.613313 0.342973 0.698975 11.00000 -1.50000 H40B 2 0.572202 0.334548 0.687935 11.00000 -1.50000 H40C 2 0.590514 0.331334 0.729131 11.00000 -1.50000 AFIX 116 C403 1 0.618823 0.588011 0.727749 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 C411 1 0.596982 0.588255 0.694492 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 AFIX 43 H411 2 0.570533 0.588098 0.694637 11.00000 -1.20000 AFIX 115 C6HA 1 0.613838 0.588729 0.661022 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 AFIX 43 H6HA 2 0.598910 0.588896 0.638292 11.00000 -1.20000 AFIX 115 C454 1 0.652535 0.588959 0.660810 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 AFIX 43 H454 2 0.664056 0.589283 0.637935 11.00000 -1.20000 AFIX 115 C2HA 1 0.674378 0.588715 0.694067 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 C134 1 0.657522 0.588241 0.727537 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 N175 3 0.679362 0.587997 0.760795 11.00000 0.20632 0.03744 = 0.04502 -0.00792 0.00494 0.00404 C391 1 0.718060 0.588227 0.760583 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 C407 1 0.734917 0.588701 0.727114 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 AFIX 43 H407 2 0.761365 0.588858 0.726970 11.00000 -1.20000 AFIX 115 C400 1 0.713076 0.588945 0.693856 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 AFIX 0 C404 1 0.692025 0.626296 0.874361 11.00000 0.16687 0.05305 = 0.07175 -0.00803 0.03136 0.04324 C30A 1 0.778369 0.367727 0.913944 11.00000 0.10897 0.06059 = 0.10145 0.00105 0.00365 -0.02539 C406 1 0.740468 0.585493 0.797683 11.00000 0.23519 0.05185 = 0.07449 -0.01351 0.03378 -0.00144 C413 1 0.834293 0.435755 0.560854 11.00000 10.12000 C418 1 0.880287 0.525441 0.475021 11.00000 0.13878 AFIX 23 H41A 2 0.873510 0.511071 0.469228 11.00000 -1.20000 H41B 2 0.860480 0.531571 0.489218 11.00000 -1.20000 AFIX 0 C70A 1 0.702206 0.439209 0.755437 11.00000 0.10320 0.06050 = 0.09998 0.01795 0.01126 -0.00997 O423 4 0.643258 0.550306 1.067578 11.00000 10.12000 C424 1 0.908910 0.657084 0.221744 11.00000 0.11424 0.08639 = 0.16258 0.00903 0.03027 -0.00590 AFIX 137 H42A 2 0.911682 0.665803 0.243799 11.00000 -1.50000 H42B 2 0.882324 0.654936 0.214851 11.00000 -1.50000 H42C 2 0.920663 0.663722 0.201218 11.00000 -1.50000 AFIX 0 O426 4 0.857289 0.444977 0.584196 11.00000 10.12000 C428 1 0.956101 0.512643 0.747299 11.00000 10.12000 C429 1 0.631698 0.639104 0.722561 11.00000 0.24817 0.03752 = 0.14878 -0.02506 0.11626 -0.03132 C435 1 0.654852 0.559423 1.003069 11.00000 10.12000 AFIX 23 H43A 2 0.653056 0.544944 0.995196 11.00000 -1.20000 H43B 2 0.630070 0.565809 0.997718 11.00000 -1.20000 AFIX 0 C436 1 0.968362 0.639740 0.245500 11.00000 0.11424 0.08639 = 0.16258 0.00903 0.03027 -0.00590 AFIX 137 H43C 2 0.979130 0.652188 0.235582 11.00000 -1.50000 H43D 2 0.982728 0.627843 0.238191 11.00000 -1.50000 H43E 2 0.969213 0.640580 0.272606 11.00000 -1.50000 AFIX 0 C441 1 0.565753 0.481182 0.204954 11.00000 10.12000 AFIX 23 H44A 2 0.550794 0.491573 0.217223 11.00000 -1.20000 H44B 2 0.557711 0.480982 0.178215 11.00000 -1.20000 AFIX 116 C445 1 0.698792 0.637669 0.744426 11.00000 0.11830 0.07005 = 0.08636 -0.02092 0.02091 -0.00957 C414 1 0.718764 0.640105 0.713120 11.00000 0.38032 0.04785 = 0.06717 -0.00724 0.04119 -0.00295 AFIX 43 H414 2 0.705919 0.641195 0.689344 11.00000 -1.20000 AFIX 115 C409 1 0.757531 0.640944 0.716601 11.00000 0.14384 0.04917 = 0.16043 -0.00530 0.04564 -0.01345 AFIX 43 H409 2 0.771181 0.642609 0.695204 11.00000 -1.20000 AFIX 115 C492 1 0.776326 0.639349 0.751387 11.00000 0.19980 0.04591 = 0.17076 -0.00663 -0.00659 -0.00669 AFIX 43 H492 2 0.802821 0.639923 0.753766 11.00000 -1.20000 AFIX 115 C462 1 0.756354 0.636914 0.782694 11.00000 0.10823 0.05746 = 0.14533 -0.01556 0.05005 0.00270 C477 1 0.717587 0.636074 0.779213 11.00000 0.18224 0.03381 = 0.08992 -0.03241 0.02577 -0.00014 N154 3 0.697614 0.633639 0.810518 11.00000 0.13403 0.02434 = 0.10042 -0.00363 0.03442 0.00221 C364 1 0.716407 0.632043 0.845305 11.00000 0.12573 0.04607 = 0.10122 -0.00987 -0.01558 0.00243 C394 1 0.755174 0.632883 0.848787 11.00000 0.17599 0.06857 = 0.10187 -0.02057 -0.00402 -0.00634 AFIX 43 H394 2 0.768019 0.631792 0.872563 11.00000 -1.20000 AFIX 115 C504 1 0.775147 0.635318 0.817482 11.00000 0.17713 0.05815 = 0.11380 0.00356 -0.02592 0.00733 AFIX 0 C447 1 0.601849 0.553945 0.872551 11.00000 0.13213 0.08133 = 0.06513 -0.00548 0.00732 0.01597 C452 1 0.877136 0.641087 0.461839 11.00000 0.18115 0.30463 = 0.08355 0.04662 -0.05702 -0.10152 C10A 1 0.889724 0.340051 0.860180 11.00000 0.15485 0.06279 = 0.12891 -0.02812 -0.05037 0.01913 C455 1 0.624367 0.440114 0.446367 11.00000 10.16000 AFIX 13 H455 2 0.604426 0.431640 0.433199 11.00000 -1.20000 AFIX 0 O459 4 0.292386 0.684740 0.824010 11.00000 10.12000 C466 1 0.780036 0.310905 0.472883 11.00000 10.12000 AFIX 23 H46A 2 0.761814 0.300058 0.465432 11.00000 -1.20000 H46B 2 0.798344 0.304991 0.491626 11.00000 -1.20000 AFIX 116 C468 1 0.726750 0.579458 0.863855 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 C483 1 0.760658 0.586075 0.880521 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 AFIX 43 H483 2 0.780186 0.590127 0.865654 11.00000 -1.20000 AFIX 115 C189 1 0.765993 0.586762 0.918941 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 AFIX 43 H189 2 0.789167 0.591284 0.930332 11.00000 -1.20000 AFIX 115 C554 1 0.737420 0.580832 0.940695 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 AFIX 43 H554 2 0.741067 0.581302 0.966953 11.00000 -1.20000 AFIX 115 C397 1 0.703513 0.574215 0.924030 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 C222 1 0.698177 0.573528 0.885610 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 N168 3 0.664270 0.566911 0.868943 11.00000 0.15154 0.06417 = 0.05903 -0.01591 -0.00091 0.02805 C0KA 1 0.635698 0.560981 0.890696 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 C224 1 0.641032 0.561668 0.929116 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 AFIX 43 H224 2 0.621504 0.557615 0.943983 11.00000 -1.20000 AFIX 115 C355 1 0.674939 0.568285 0.945782 11.00000 0.17016 0.06276 = 0.06304 -0.01065 -0.00476 0.03721 AFIX 116 C11A 1 0.881744 0.343555 0.792440 11.00000 0.10390 0.05062 = 0.12016 -0.01801 -0.01036 0.00177 C12A 1 0.919236 0.345747 0.785894 11.00000 0.12780 0.07194 = 0.14840 0.01644 -0.03536 -0.01640 AFIX 43 H12A 2 0.937527 0.346410 0.806126 11.00000 -1.20000 AFIX 115 C13A 1 0.929964 0.346967 0.749746 11.00000 0.11348 0.06909 = 0.13187 -0.01572 -0.00964 -0.00434 AFIX 43 H13B 2 0.955588 0.348464 0.745272 11.00000 -1.20000 AFIX 115 C14A 1 0.903202 0.345996 0.720143 11.00000 0.16479 0.04491 = 0.15455 -0.02172 0.04390 -0.01025 AFIX 43 H14D 2 0.910535 0.346830 0.695438 11.00000 -1.20000 AFIX 115 C15A 1 0.865710 0.343805 0.726689 11.00000 0.08411 0.04649 = 0.14442 -0.00293 -0.00828 -0.00665 C16A 1 0.854981 0.342585 0.762837 11.00000 0.14587 0.03045 = 0.08320 -0.00929 0.03331 -0.00518 N4A 3 0.817490 0.340393 0.769384 11.00000 0.12212 0.01668 = 0.10254 -0.00356 0.02434 -0.00199 C17A 1 0.790727 0.339423 0.739782 11.00000 0.13160 0.04702 = 0.09782 -0.00634 -0.02271 -0.00155 C18A 1 0.801455 0.340643 0.703634 11.00000 0.14646 0.05226 = 0.07036 -0.00683 0.01545 0.00196 AFIX 43 H18A 2 0.783163 0.339979 0.683403 11.00000 -1.20000 AFIX 115 C19A 1 0.838946 0.342834 0.697087 11.00000 0.15962 0.04637 = 0.11911 0.01778 0.07038 0.01467 AFIX 0 C479 1 0.482267 0.691891 0.980903 11.00000 0.13265 AFIX 137 H47A 2 0.464319 0.685353 0.996370 11.00000 -1.50000 H47B 2 0.497904 0.701418 0.996019 11.00000 -1.50000 H47C 2 0.498066 0.681420 0.970546 11.00000 -1.50000 AFIX 0 C485 1 1.006287 0.297617 0.575857 11.00000 0.18741 0.10663 = 0.08025 0.01871 0.02988 -0.00288 AFIX 137 H48B 2 0.995221 0.309394 0.562445 11.00000 -1.50000 H48C 2 1.023602 0.302415 0.596140 11.00000 -1.50000 H48D 2 0.986484 0.289465 0.586008 11.00000 -1.50000 AFIX 0 C494 1 1.089412 0.259555 0.335591 11.00000 0.12698 0.17236 = 0.15841 0.02461 0.01915 -0.02694 AFIX 23 H49C 2 1.075399 0.271531 0.325293 11.00000 -1.20000 H49D 2 1.089909 0.248907 0.316178 11.00000 -1.20000 AFIX 0 C0A 1 0.738721 0.295913 0.859985 11.00000 0.22902 0.26466 = 0.09958 -0.03943 0.08091 -0.09390 C501 1 0.635206 0.536752 0.581060 11.00000 0.17884 0.05842 = 0.06424 -0.00484 0.02999 0.01177 C505 1 1.129590 0.265720 0.349749 11.00000 10.12000 AFIX 13 H505 2 1.129387 0.271167 0.375575 11.00000 -1.20000 AFIX 0 N521 3 0.529812 0.449575 0.212641 11.00000 10.12000 AFIX 137 H52D 2 0.524411 0.450701 0.187766 11.00000 -1.20000 H52E 2 0.510397 0.454510 0.224877 11.00000 -1.20000 H52F 2 0.533659 0.436203 0.218675 11.00000 -1.20000 AFIX 0 C525 1 0.298368 0.695339 0.760992 11.00000 10.12000 AFIX 137 H52H 2 0.285930 0.683785 0.748076 11.00000 10.12000 H52I 2 0.316825 0.701251 0.745340 11.00000 10.12000 H52J 2 0.279793 0.705735 0.766216 11.00000 10.12000 AFIX 0 N527 3 0.906933 0.597674 0.840327 11.00000 10.12000 AFIX 137 H52A 2 0.912309 0.590476 0.819827 11.00000 -1.20000 H52B 2 0.908966 0.589338 0.860512 11.00000 -1.20000 H52C 2 0.923231 0.608269 0.843707 11.00000 -1.20000 AFIX 0 C531 1 1.046005 0.376417 0.237071 11.00000 0.11718 0.09079 = 0.35818 0.03240 0.02232 -0.02546 C536 1 0.417849 0.696184 0.825023 11.00000 10.12000 AFIX 137 H53D 2 0.412170 0.710556 0.829802 11.00000 10.12000 H53E 2 0.431818 0.695185 0.802739 11.00000 10.12000 H53F 2 0.432892 0.690544 0.846254 11.00000 10.12000 AFIX 0 C538 1 0.787100 0.593893 0.625107 11.00000 10.12000 AFIX 13 H538 2 0.775493 0.583334 0.607958 11.00000 -1.20000 AFIX 0 C539 1 0.535350 0.588470 0.286645 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 23 H53A 2 0.539093 0.602430 0.277007 11.00000 -1.20000 H53B 2 0.547468 0.578490 0.270754 11.00000 -1.20000 AFIX 0 O548 4 0.730173 0.417544 0.094411 11.00000 10.12000 C550 1 0.766607 0.591637 0.660173 11.00000 10.12000 AFIX 23 H55A 2 0.776212 0.578968 0.672383 11.00000 -1.20000 H55B 2 0.775095 0.603078 0.676575 11.00000 -1.20000 AFIX 0 C553 1 1.052462 0.355688 0.257221 11.00000 0.11718 0.09079 = 0.35818 0.03240 0.02232 -0.02546 AFIX 23 H55C 2 1.037130 0.345063 0.243959 11.00000 -1.20000 H55D 2 1.079008 0.351743 0.256346 11.00000 -1.20000 AFIX 66 C558 1 0.492155 0.583489 0.288903 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 C650 1 0.469812 0.594569 0.311590 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H650 2 0.480055 0.605716 0.325720 11.00000 -1.20000 AFIX 65 C611 1 0.432481 0.589339 0.313601 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H611 2 0.417211 0.596912 0.329106 11.00000 -1.20000 AFIX 65 C610 1 0.417494 0.573029 0.292926 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H610 2 0.391980 0.569454 0.294300 11.00000 -1.20000 AFIX 65 C562 1 0.439837 0.561949 0.270239 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H562 2 0.429593 0.550802 0.256108 11.00000 -1.20000 AFIX 65 C544 1 0.477168 0.567178 0.268227 11.00000 0.13927 0.09224 = 0.11905 0.01703 0.01194 -0.00396 AFIX 43 H544 2 0.492438 0.559606 0.252722 11.00000 -1.20000 AFIX 0 C560 1 0.778128 0.613920 0.605772 11.00000 10.12000 AFIX 137 H56A 2 0.791926 0.614859 0.583368 11.00000 -1.50000 H56B 2 0.785364 0.625264 0.622446 11.00000 -1.50000 H56C 2 0.751269 0.614639 0.598950 11.00000 -1.50000 AFIX 0 O563 4 0.600639 0.537318 0.567064 11.00000 0.22411 0.21867 = 0.05802 0.01233 0.03548 0.03176 N570 3 0.760955 0.326949 0.489505 11.00000 10.12000 AFIX 137 H57A 2 0.741317 0.321769 0.501096 11.00000 -1.20000 H57B 2 0.752442 0.335995 0.471771 11.00000 -1.20000 H57C 2 0.776795 0.333436 0.506376 11.00000 -1.20000 AFIX 0 C580 1 0.828111 0.588426 0.628272 11.00000 10.12000 AFIX 137 H58A 2 0.842683 0.600257 0.637501 11.00000 -1.50000 H58B 2 0.835988 0.584507 0.603840 11.00000 -1.50000 H58C 2 0.832244 0.576970 0.645527 11.00000 -1.50000 AFIX 0 C582 1 0.596261 0.455592 0.454854 11.00000 10.16000 AFIX 23 H58D 2 0.571912 0.448533 0.451037 11.00000 -1.20000 H58E 2 0.600141 0.457959 0.481886 11.00000 -1.20000 AFIX 0 O590 4 0.394317 0.766043 0.648293 11.00000 10.12000 C592 1 0.396441 0.669778 0.796962 11.00000 10.12000 AFIX 137 H59A 2 0.418989 0.674143 0.785331 11.00000 10.12000 H59B 2 0.376633 0.666815 0.777704 11.00000 10.12000 H59C 2 0.401910 0.657452 0.811748 11.00000 10.12000 AFIX 0 O605 4 0.590421 0.474905 0.439444 11.00000 10.16000 O612 4 0.378789 0.675521 0.854800 11.00000 10.12000 O620 4 1.139485 0.225892 0.363587 11.00000 10.12000 O628 4 0.710892 0.294414 0.878478 11.00000 0.22902 0.26466 = 0.09958 -0.03943 0.08091 -0.09390 C629 1 0.384823 0.685240 0.819750 11.00000 10.12000 C633 1 0.353830 0.692881 0.799388 11.00000 10.12000 AFIX 23 H63D 2 0.353923 0.707461 0.806715 11.00000 -1.20000 H63E 2 0.361983 0.692827 0.773781 11.00000 -1.20000 AFIX 0 O634 4 0.937103 0.542987 0.496960 11.00000 10.12000 C639 1 0.874671 0.581295 0.974018 11.00000 10.12000 AFIX 23 H63B 2 0.850239 0.579809 0.984874 11.00000 -1.20000 H63C 2 0.892331 0.586180 0.994336 11.00000 -1.20000 AFIX 0 O651 4 0.910106 0.547972 1.020944 11.00000 10.12000 C654 1 0.380980 0.755745 0.671039 11.00000 10.12000 AFIX 23 H65A 2 0.353864 0.754478 0.664415 11.00000 -1.20000 H65B 2 0.384023 0.762909 0.695173 11.00000 -1.20000 AFIX 0 C656 1 0.666188 0.560478 1.048782 11.00000 10.12000 C658 1 0.832286 0.634843 0.851644 11.00000 10.12000 AFIX 23 H65C 2 0.819058 0.625591 0.867998 11.00000 -1.20000 H65D 2 0.833259 0.648560 0.863227 11.00000 -1.20000 AFIX 0 O662 4 0.870360 0.597642 0.949032 11.00000 10.12000 C666 1 0.886972 0.559868 0.965586 11.00000 10.12000 AFIX 13 H666 2 0.913065 0.562618 0.958876 11.00000 -1.20000 AFIX 0 O667 4 0.435677 0.618241 0.669897 11.00000 10.18000 C679 1 0.316143 0.688608 0.794038 11.00000 10.12000 AFIX 13 H679 2 0.318957 0.674025 0.786429 11.00000 10.12000 AFIX 0 C699 1 0.893186 0.540443 0.987923 11.00000 10.12000 AFIX 23 H69A 2 0.869292 0.533520 0.991999 11.00000 -1.20000 H69B 2 0.909789 0.530847 0.975724 11.00000 -1.20000 AFIX 0 N704 3 0.699063 0.673446 0.990681 11.00000 0.10761 AFIX 137 H70A 2 0.693735 0.660012 0.986499 11.00000 -1.20000 H70B 2 0.677575 0.680389 0.993957 11.00000 -1.20000 H70C 2 0.714804 0.674670 1.011382 11.00000 -1.20000 AFIX 0 O717 4 1.123854 0.301296 0.324057 11.00000 10.12000 C757 1 0.873561 0.604625 0.836014 11.00000 10.12000 AFIX 23 H75A 2 0.856863 0.596279 0.850626 11.00000 -1.20000 H75B 2 0.864580 0.603649 0.809570 11.00000 -1.20000 AFIX 0 C759 1 0.651458 0.484292 0.986449 11.00000 10.12000 N771 3 0.839568 0.457419 1.001290 11.00000 0.21804 0.08662 = 0.06953 0.00690 0.02734 0.01044 AFIX 137 H77A 2 0.818946 0.465177 0.995526 11.00000 -1.20000 H77B 2 0.858436 0.461544 0.987462 11.00000 -1.20000 H77C 2 0.846683 0.458899 1.025785 11.00000 -1.20000 AFIX 0 C772 1 0.753925 0.406217 0.087975 11.00000 10.12000 O4AA 4 0.850458 0.598206 0.374413 11.00000 0.10564 0.05545 = 0.08142 -0.00528 -0.02484 -0.01051 O3AA 4 0.618597 0.632645 0.152243 11.00000 0.16334 0.05165 = 0.07258 -0.01916 -0.02680 0.00834 C7JA 1 0.821587 0.595713 0.355221 11.00000 0.08928 0.04430 = 0.07091 -0.00702 0.00185 -0.01159 O0IA 4 0.927982 0.449684 0.426096 11.00000 0.20081 0.05575 = 0.07122 -0.00631 -0.06153 -0.01248 O4BA 4 0.919439 0.346258 0.997906 11.00000 0.30684 0.14308 = 0.12875 -0.02491 -0.07505 0.00116 O3GA 4 0.621047 0.649101 0.508442 11.00000 0.30585 0.17186 = 0.04385 -0.00226 0.06263 0.00073 C9AA 1 0.606843 0.343166 0.968971 11.00000 10.12000 AFIX 13 H9AA 2 0.607739 0.328108 0.973689 11.00000 -1.20000 AFIX 0 C0EA 1 0.607684 0.486484 0.210358 11.00000 10.12000 AFIX 23 H0EA 2 0.623102 0.474988 0.202261 11.00000 -1.20000 H0EB 2 0.613412 0.498797 0.195882 11.00000 -1.20000 AFIX 0 C5EA 1 0.573881 0.348295 0.942200 11.00000 10.12000 AFIX 23 H5EA 2 0.574807 0.362990 0.935798 11.00000 -1.20000 H5EB 2 0.575779 0.340362 0.919091 11.00000 -1.20000 AFIX 0 O8KA 4 0.806156 0.427553 0.561508 11.00000 10.12000 N18 3 0.882779 0.302464 0.146271 11.00000 10.12000 AFIX 137 H18B 2 0.883873 0.312965 0.129879 11.00000 -1.20000 H18C 2 0.862102 0.303866 0.159267 11.00000 -1.20000 H18D 2 0.881614 0.290395 0.133736 11.00000 -1.20000 AFIX 0 C1O 1 0.908978 0.506382 0.738717 11.00000 10.12000 C1BA 1 0.641708 0.354472 0.296935 11.00000 0.15072 0.10465 = 0.18199 -0.01504 -0.02557 -0.00442 O118 4 0.925186 0.511102 0.516982 11.00000 10.12000 C4EA 1 0.872252 0.627003 0.848675 11.00000 10.12000 AFIX 23 H4EA 2 0.886191 0.628330 0.873144 11.00000 -1.20000 H4EB 2 0.884863 0.635649 0.830856 11.00000 -1.20000 AFIX 0 C194 1 0.636309 0.422452 0.469079 11.00000 10.16000 AFIX 23 H19C 2 0.623160 0.422317 0.492267 11.00000 -1.20000 H19D 2 0.663499 0.423167 0.475669 11.00000 -1.20000 AFIX 0 C106 1 0.809298 0.375132 0.103331 11.00000 10.12000 O6FA 4 0.630309 0.352391 1.032484 11.00000 10.12000 C4GA 1 0.601533 0.354576 1.004916 11.00000 10.12000 AFIX 23 H4GA 2 0.598515 0.369299 0.999149 11.00000 -1.20000 H4GB 2 0.578046 0.349802 1.014881 11.00000 -1.20000 AFIX 0 C4IA 1 0.635082 0.364791 0.260457 11.00000 0.15072 0.10465 = 0.18199 -0.01504 -0.02557 -0.00442 C4MA 1 0.682146 0.355175 0.315642 11.00000 0.15072 0.10465 = 0.18199 -0.01504 -0.02557 -0.00442 C5GA 1 0.642823 0.463332 0.971052 11.00000 10.12000 PART 1 N2AA 3 0.674227 0.674901 0.608450 10.50000 0.10909 AFIX 137 H2AA 2 0.681758 0.679666 0.586526 10.50000 -1.20000 H2AB 2 0.664376 0.662167 0.605090 10.50000 -1.20000 H2AC 2 0.694151 0.674339 0.625387 10.50000 -1.20000 AFIX 0 PART 0 O78 4 0.464516 0.598870 0.625148 11.00000 10.18000 C306 1 0.463261 0.611269 0.655308 11.00000 10.18000 O5HA 4 0.627342 0.403868 0.447443 11.00000 10.16000 C3HA 1 1.143435 0.282103 0.324479 11.00000 10.12000 AFIX 23 H3HA 2 1.170064 0.284750 0.331844 11.00000 -1.20000 H3HB 2 1.142109 0.276652 0.298881 11.00000 -1.20000 AFIX 0 HKLF 4 REM ini in P2(1)/n REM wR2 = 0.5628, GooF = S = 2.426, Restrained GooF = 2.448 for all data REM R1 = 0.2180 for 64735 Fo > 4sig(Fo) and 0.2462 for all 97123 data REM 5266 parameters refined using 621 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.635, deepest hole -1.330, 1-sigma level 0.176 Q1 1 0.7170 0.7908 0.7702 11.00000 0.05 1.63 Q2 1 0.7514 0.7921 0.7997 11.00000 0.05 1.62 Q3 1 0.6801 0.7874 0.7785 11.00000 0.05 1.57 Q4 1 0.6397 0.7801 0.8292 11.00000 0.05 1.56 Q5 1 0.7393 0.7888 0.8337 11.00000 0.05 1.53 Q6 1 0.6622 0.7790 0.8914 11.00000 0.05 1.48 Q7 1 0.7383 0.2132 0.4308 11.00000 0.05 1.44 Q8 1 0.6437 0.6569 0.5117 11.00000 0.05 1.35 Q9 1 0.7099 0.7856 0.8437 11.00000 0.05 1.31 Q10 1 0.6730 0.7853 0.8199 11.00000 0.05 1.30 Q11 1 0.9923 0.2088 0.1828 11.00000 0.05 1.25 Q12 1 0.6322 0.7746 0.8614 11.00000 0.05 1.17 Q13 1 0.9601 0.4664 0.4410 11.00000 0.05 1.11 Q14 1 0.5410 0.5993 0.2514 11.00000 0.05 1.07 Q15 1 0.7950 0.4278 0.0872 11.00000 0.05 1.07 Q16 1 0.8640 0.5333 0.4493 11.00000 0.05 1.06 Q17 1 0.8313 0.2604 0.3206 11.00000 0.05 1.04 Q18 1 0.5534 0.7899 0.5976 11.00000 0.05 1.01 Q19 1 0.7192 0.4652 0.8860 11.00000 0.05 1.00 Q20 1 1.1456 0.2394 0.3740 11.00000 0.05 0.99 REM The information below was added by Olex2. REM REM R1 = 0.2180 for 64735 Fo > 4sig(Fo) and 0.2462 for all 313426 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.64, deepest hole -1.33 REM Mean Shift 0.138, Max Shift 5.093. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2462 REM R1_gt = 0.2180 REM wR_ref = 0.5628 REM GOOF = 2.426 REM Shift_max = 5.093 REM Shift_mean = 0.138 REM Reflections_all = 313426 REM Reflections_gt = 64735 REM Parameters = n/a REM Hole = -1.33 REM Peak = 1.64 REM Flack = n/a ; _cod_data_source_file d4ob01436g3.cif _cod_data_source_block sk102_sq _cod_original_cell_volume 84738(30) _cod_original_formula_sum 'C150.50 H111.12 N26.38 O33.75 S3' _cod_database_code 7160193 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C9AA-C323 1.54 with sigma of 0.02 C389-C59A 1.54 with sigma of 0.02 C699-C666 1.54 with sigma of 0.02 C666-C639 1.54 with sigma of 0.02 C550-C538 1.54 with sigma of 0.02 C580-C538 1.54 with sigma of 0.02 C560-C538 1.54 with sigma of 0.02 C5EA-C9AA 1.54 with sigma of 0.02 C8BA-C336 1.54 with sigma of 0.02 C654-C336 1.54 with sigma of 0.02 C344-C336 1.54 with sigma of 0.02 C413-C22 1.54 with sigma of 0.02 O6FA-C4GA = O7-C5EA 1.43 with sigma of 0.02 C5EA-C4GA 2.5 with sigma of 0.02 C757-C4EA = C658-C4EA 1.54 with sigma of 0.02 C633-C536 2.5 with sigma of 0.02 C629-C679 2.5 with sigma of 0.02 C550-C560 2.5 with sigma of 0.02 C550-C580 2.5 with sigma of 0.02 C560-C580 2.5 with sigma of 0.02 O667-C306 1.26 with sigma of 0.02 O78-C306 1.35 with sigma of 0.02 C455-C317 = C582-C455 1.54 with sigma of 0.02 C3BA-C279 = C3BA-C378 = C485-C3BA 1.54 with sigma of 0.02 O605-C582 1.43 with sigma of 0.02 C582-C455 1.54 with sigma of 0.02 C418-C165 1.54 with sigma of 0.02 C42-C16 1.51 with sigma of 0.02 C306-C195 1.54 with sigma of 0.02 C195-O667 2.38 with sigma of 0.02 C195-O78 2.42 with sigma of 0.02 O5HA-C194 1.43 with sigma of 0.02 C455-C194 1.54 with sigma of 0.02 C582-C194 2.5 with sigma of 0.02 C317-C582 2.5 with sigma of 0.02 C317-C194 2.5 with sigma of 0.02 C501-C0DA 1.54 with sigma of 0.02 O662-C639 = O651-C699 1.43 with sigma of 0.02 C658-C4EA = C757-C4EA 1.54 with sigma of 0.02 C560-C538 = C580-C538 = C550-C538 1.54 with sigma of 0.02 O25-C553 1.43 with sigma of 0.02 O150-C5GA 1.43 with sigma of 0.02 C759-C5GA 1.54 with sigma of 0.02 O8KA-C413 1.23 with sigma of 0.02 O426-C413 1.34 with sigma of 0.02 C553-C531 1.54 with sigma of 0.02 C455-C317 = C455-C194 = C582-C455 1.54 with sigma of 0.02 C4MA-C1BA = C4IA-C1BA 1.54 with sigma of 0.02 C395-C360 = C360-C106 = C772-C360 1.54 with sigma of 0.02 O628-C0A 1.23 with sigma of 0.02 C388-C0A 1.54 with sigma of 0.02 C505-C494 1.54 with sigma of 0.02 C505-C398 1.54 with sigma of 0.02 C505-C398 = C505-C3HA 1.54 with sigma of 0.02 C505-C494 = C505-C3HA = C505-C398 1.54 with sigma of 0.02 O717-C3HA = O620-C398 1.43 with sigma of 0.02 C398-C3HA 2.5 with sigma of 0.02 C398-C494 2.5 with sigma of 0.02 C494-C3HA 2.5 with sigma of 0.02 C441-C379 = C441-C0EA 1.54 with sigma of 0.02 C348-C210 1.54 with sigma of 0.02 O459-C679 = O612-C629 1.43 with sigma of 0.02 C428-C1O 1.54 with sigma of 0.02 S8-O88 \\sim S8-O157 \\sim S8-O3GA \\sim S1-O3AA \\sim S1-O7CA \\sim S1-O7BA \\sim S4-O1FA \\sim S4-O42 ~ S4-O10 \\sim S10-O84 \\sim S10-O33 \\sim S10-O5BA \\sim S9_$1-O164_$1 \\sim S9_$1-O1_$1 \\sim S9_$1- O1BA_$1 \\sim S5_$1-O328_$1 \\sim S5_$1-O1KA_$1 \\sim S5_$1-O4BA_$1 \\sim S7_$1-O161_$1 ~ S7_$1-O45_$1 \\sim S7_$1-O9AA_$1 \\sim S2_$1-O3BA_$1 \\sim S2_$1-O6AA_$1 \\sim S2_$1-O3DA_$1 with sigma of 0.01 S1-C150 \\sim S8-C142 \\sim S4-C11 \\sim S10-C8EA \\sim S5_$1-C9A_$1 \\sim S9_$1-C19A_$1 \\sim S2_$1- C1IA_$1 \\sim S7_$1-C253_$1 with sigma of 0.005 C679-C525 \\sim C679-C633 \\sim C633-C629 \\sim C629-C536 \\sim C629-C592 with sigma of 0.005 O459-C679 \\sim O612-C629 with sigma of 0.005 O2DA-C0MA \\sim O5DA-C51 \\sim O101-C0IA \\sim O96-C504 \\sim O70-C400 \\sim O171-C355 with sigma of 0.01 O31-C1F \\sim O102-C1M \\sim O145-C89A \\sim O2GA-C49A \\sim O117-C29A \\sim O150-C79A with sigma of 0.01 O128-C131 \\sim O24-C92 \\sim O25-C250 \\sim O165-C3KA \\sim O100-C236 \\sim O68-C318 with sigma of 0.01 C8BA-C336 \\sim C654-C336 \\sim C344-C336 \\sim C550-C538 \\sim C560-C538 \\sim C580-C538 \\sim C666- C384 \\sim C699-C666 \\sim C666-C639 \\sim C9AA-C323 \\sim C9AA-C4GA \\sim C9AA-C5EA with sigma of 0.01 C8BA-C336 \\sim C344-C336 \\sim C654-C336 \\sim C550-C538 \\sim C580-C538 \\sim C560-C538 \\sim C666- C384 \\sim C699-C666 \\sim C666-C639 \\sim C9AA-C323 \\sim C9AA-C5EA \\sim C9AA-C4GA with sigma of 0.01 O14-O4EA \\sim O200-O17 \\sim O118-O634 \\sim O15-O0IA \\sim O426-O8KA \\sim O83-O4DA with sigma of 0.01 O8BA-O16 \\sim O563-O77 \\sim O75-O2BA \\sim O423-O40 with sigma of 0.01 C286-C110 \\sim C290-C101 \\sim C69A-C362 \\sim C59A-C389 \\sim C6DA_$2-C146_$2 \\sim C2MA_$2- C223_$2 \\sim C466_$2-C329_$2 \\sim C348_$2-C210_$2 with sigma of 0.01 O5AA-C520 \\sim O91-C99A \\sim O158_$2-C278_$2 \\sim O104_$2-C221_$2 with sigma of 0.01 O4-C5IA \\sim O74-C207 \\sim O172-C197 \\sim O22-C245 \\sim O98-C82 \\sim O174-C396 with sigma of 0.01 N704-C290 \\sim N21-C362 \\sim N771-C389 \\sim N153_$2-C146_$2 \\sim N208_$2-C223_$2 ~ N570_$2-C466_$2 \\sim N18_$2-C348_$2 with sigma of 0.01 3. Restrained planarity C165, C418, O634, O118 with sigma of 0.1 O17, C4DA, O200, C373 with sigma of 0.1 C22, C413, O426, O8KA with sigma of 0.1 O83, O4DA, C531, C553 with sigma of 0.1 O77, C0DA, C501, O563 with sigma of 0.1 O40, O423, C435, C656 with sigma of 0.1 C455, C582, O605, C194_$3 with sigma of 0.05 C195, O667, O78, C306 with sigma of 0.1 C385, C138, N109, C86, C23, C329, C466 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(C6BA) = Uanis(C32) = Uanis(C424) = Uanis(C436) Uanis(C7AA) = Uanis(C511) = Uanis(C3NA) = Uanis(C449) = Uanis(C353) = Uanis(C94) Uanis(C222) = Uanis(C468) = Uanis(C483) = Uanis(C189) = Uanis(C554) = Uanis(C397) = Uanis(C355) = Uanis(C224) = Uanis(C0KA) Uanis(C71A) = Uanis(C76A) = Uanis(C75A) = Uanis(C74A) = Uanis(C73A) = Uanis(C72A) = Uanis(C79A) = Uanis(C78A) = Uanis(C77A) Uanis(C209) = Uanis(C349) = Uanis(C311) = Uanis(C594) = Uanis(C342) = Uanis(C438) = Uanis(C519) Uanis(O31) = Uanis(O77) = Uanis(O563) Uanis(N12A) = Uanis(N771) Uanis(C0A) = Uanis(O628) Uanis(C250) = Uanis(C553) = Uanis(C531) Uanis(C3KA) = Uanis(C4MA) = Uanis(C1BA) = Uanis(C4IA) Uanis(C1D) = Uanis(C6) = Uanis(C115) = Uanis(C114) = Uanis(C113) = Uanis(C112) = Uanis(C117) = Uanis(C118) = Uanis(C1F) = Uanis(C0DA) = Uanis(C501) Uanis(C391) = Uanis(C407) = Uanis(C400) = Uanis(C2HA) = Uanis(C134) = Uanis(C406) = Uanis(C403) = Uanis(C6HA) = Uanis(C454) = Uanis(C411) Uanis(C187) = Uanis(C4AA) = Uanis(C4BA) = Uanis(C225) = Uanis(C254) = Uanis(C84) = Uanis(C210) = Uanis(C9FA) = Uanis(C158) Uanis(C214) = Uanis(C322) = Uanis(C53) = Uanis(C314) = Uanis(C230) = Uanis(C201) = Uanis(C197) = Uanis(C263) = Uanis(C5JA) Uanis(C1NA) = Uanis(C163) = Uanis(C302) = Uanis(C122) = Uanis(C65) = Uanis(C45) = Uanis(C8) = Uanis(C245) Uanis(C316) = Uanis(C140) = Uanis(C3EA) = Uanis(C107) = Uanis(C89) = Uanis(C116) = Uanis(C110) = Uanis(C68) = Uanis(C43) Uanis(C247) = Uanis(C539) = Uanis(C558) = Uanis(C544) = Uanis(C562) = Uanis(C610) = Uanis(C611) = Uanis(C650) Uanis(C47) = Uanis(C14) = Uanis(C312) = Uanis(C401) = Uanis(C8GA) = Uanis(C211) = Uanis(C0AA) = Uanis(C71) = Uanis(C247) Uanis(C31) = Uanis(C99) = Uanis(C63) = Uanis(C166) = Uanis(C217) = Uanis(C171) = Uanis(C1IA) = Uanis(C176) = Uanis(C9BA) 5. Rigid body (RIGU) restrains C129, C325, C7GA with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: N2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) Fixed Uiso: O70(0.12) O117(0.12) O150(0.12) O171(0.12) O7(0.12) C22(0.12) O40(0.12) C8BA(0.12) O96(0.12) C165(0.12) N21(0.12) O97(0.12) C195(0.18) C323(0.12) C336(0.12) C344(0.12) C360(0.12) C379(0.12) C384(0.12) C398(0.12) C413(0.12) O423(0.12) O426(0.12) C428(0.12) C435(0.12) C441(0.12) C455(0.16) O459(0.12) C466(0.12) C505(0.12) N521(0.12) C525(0.12) H52H(0.12) H52I(0.12) H52J(0.12) N527(0.12) C536(0.12) H53D(0.12) H53E(0.12) H53F(0.12) C538(0.12) O548(0.12) C550(0.12) C560(0.12) N570(0.12) C580(0.12) C582(0.16) O590(0.12) C592(0.12) H59A(0.12) H59B(0.12) H59C(0.12) O605(0.16) O612(0.12) O620(0.12) C629(0.12) C633(0.12) O634(0.12) C639(0.12) O651(0.12) C654(0.12) C656(0.12) C658(0.12) O662(0.12) C666(0.12) O667(0.18) C679(0.12) H679(0.12) C699(0.12) O717(0.12) C757(0.12) C759(0.12) C772(0.12) C9AA(0.12) C0EA(0.12) C5EA(0.12) O8KA(0.12) N18(0.12) C1O(0.12) O118(0.12) C4EA(0.12) C194(0.16) C106(0.12) O6FA(0.12) C4GA(0.12) C5GA(0.12) O78(0.18) C306(0.18) O5HA(0.16) C3HA(0.12) 7.a Ternary CH refined with riding coordinates: C32(H32), C48(H48), C3BA(H3BA), C5MA(H5MA), C336(H336), C455(H455), C505(H505), C538(H538), C666(H666), C679(H679), C9AA(H9AA) 7.b Secondary CH2 refined with riding coordinates: C22(H22D,H22E), C49(H49A,H49B), C8BA(H8BA,H8BB), C6BA(H6BA,H6BB), C146(H14B, H14C), C161(H16A,H16B), C4DA(H4DA,H4DB), C8AA(H8AA,H8AB), C0DA(H0DA,H0DB), C195(H19A,H19B), C209(H20A,H20B), C223(H22A,H22B), C279(H27D,H27E), C286(H28A, H28B), C290(H29A,H29B), C317(H31A,H31B), C323(H32A,H32B), C344(H34A,H34B), C348(H34D,H34E), C350(H35A,H35B), C362(H36D,H36E), C379(H37A,H37B), C384(H38B, H38C), C389(H38G,H38H), C395(H39A,H39B), C398(H39C,H39D), C418(H41A,H41B), C435(H43A,H43B), C441(H44A,H44B), C466(H46A,H46B), C494(H49C,H49D), C539(H53A, H53B), C550(H55A,H55B), C553(H55C,H55D), C582(H58D,H58E), C633(H63D,H63E), C639(H63B,H63C), C654(H65A,H65B), C658(H65C,H65D), C699(H69A,H69B), C757(H75A, H75B), C0EA(H0EA,H0EB), C5EA(H5EA,H5EB), C4EA(H4EA,H4EB), C194(H19C,H19D), C4GA(H4GA,H4GB), C3HA(H3HA,H3HB) 7.c Aromatic/amide H refined with riding coordinates: N27(H27), N39(H39), N43(H43), N1CA(H1CA), N51(H51), N52(H52), N55(H55), N56(H56), N58(H58), N60(H60), N62(H62), N82(H82), N83(H83), N3AA(H3AA), N11A(H11A), N92(H92), N95(H95), N21A(H21A), N105(H105), N108(H108), N110(H110), N111(H111), N1AA(H1AB), N118(H118), N121(H121), N127(H127), N129(H129), N131(H131), N15A(H15D), N13A(H13A), N143(H143), N148(H148), N149(H149), N159(H159), N163(H16C), N19A(H19E), N1A(H1A), C130(H130), C29(H29), C74(H74), C119(H119), N9A(H9A), C18(H18), C105(H10A), C169(H169), C0GA(H0GA), N7A(H7A), N5BA(H5BA), C52A(H52G), C53A(H53C), C54A(H54A), C58A(H58F), N3CA(H3CA), C1NA(H1NA), C163(H163), C302(H302), C8(H8), C9HA(H9HA), C1EA(H1EA), C79(H79), C9IA(H9IA), N5A(H5A), N57(H57), N0AA(H0AA), C141(H141), C234(H234), C170(H170), C2NA(H2NA), C58(H58G), C7IA(H7IA), C139(H139), C1JA(H1JA), N17A(H17A), C88(H88), C310(H310), C3DA(H3DA), C98(H98), C89(H89), C116(H116), C316(H316), C68(H68), C5AA(H5AA), C268(H268), C3MA(H3MA), C2KA(H2KA), N23A(H23A), C1MA(H1MA), C2IA(H2IA), C7NA(H7NA), C10(H10), N3A(H3A), C156(H156), C6JA(H6JA), C108(H10B), C4FA(H4FA), N9BA(H9BA), C217(H217), C166(H166), C63(H63), C176(H176), C9(H9), C24(H24), C6AA(H6AA), C180(H180), C36(H36), C126(H126), C1DA(H1DA), C2LA(H2LA), C1HA(H1HA), C356(H356), C185(H185), C93(H93), C239(H239), C335(H335), C381(H381), C205(H205), C4BA(H4BA), C225(H225), C254(H254), C9FA(H9FA), C1LA(H1LA), C8CA(H8CA), C174(H174), C1FA(H1FA), C123(H123), C129(H12B), C325(H325), C196(H196), C103(H103), C124(H124), C220(H220), C1AA(H1AA), C5DA(H5DA), C260(H260), C7CA(H7CA), C148(H14A), C62A(H62A), C63A(H63A), C64A(H64A), C68A(H68A), C94(H94), C353(H353), C449(H449), C3NA(H3NA), C511(H511), C5CA(H5CA), C282(H282), C6CA(H6CA), C269(H269), C9KA(H9KA), C313(H313), C6LA(H6LA), C1CA(H1CB), C6IA(H6IA), C458(H458), C242(H242), C248(H248), C326(H326), C446(H446), C345(H345), C351(H351), C17(H17), C1KA(H1KA), C7EA(H7EA), C26(H26), C112(H112), C113(H113), C114(H114), C118(H11B), C22A(H22C), C23A(H23B), C24A(H24D), C28A(H28C), C291(H291), C266(H266), C175(H175), C9GA(H9GA), C42A(H42D), C43A(H43F), C44A(H44C), C48A(H48A), C230(H230), C314(H314), C53(H53), C263(H263), C8GA(H8GA), C401(H401), C312(H312), C71(H71), C228(H228), C408(H408), C475(H475), C376(H376), C102(H102), C1N(H1N), C104(H104), C1L(H1L), C252(H252), C372(H372), C257(H257), C35(H35), C294(H294), C265(H265), C467(H467), C8JA(H8JA), C82A(H82A), C83A(H83A), C84A(H84A), C88A(H88A), C72A(H72A), C73A(H73A), C74A(H74A), C78A(H78A), C2A(H2A), C3A(H3AB), C4A(H4A), C8A(H8A), C307(H307), C204(H204), C488(H488), C23(H23), C9LA(H9LA), C8FA(H8FA), C451(H451), C530(H530), C299(H299), C519(H519), C438(H438), C342(H342), C594(H594), C311(H311), C92A(H92A), C93A(H93A), C94A(H94A), C98A(H98A), C32A(H32C), C33A(H33A), C34A(H34C), C38A(H38A), C411(H411), C6HA(H6HA), C454(H454), C407(H407), C414(H414), C409(H409), C492(H492), C394(H394), C483(H483), C189(H189), C554(H554), C224(H224), C12A(H12A), C13A(H13B), C14A(H14D), C18A(H18A), C650(H650), C611(H611), C610(H610), C562(H562), C544(H544) 7.d Fitted hexagon refined as free rotating group: C7AA(C94,C353,C449,C3NA,C511), C327(C9LA,C8FA,C451,C530,C299), C349(C519,C438, C342,C594,C311), C558(C650,C611,C610,C562,C544) 7.e Naphthalene refined as free rotating group: C5(C130,C29,C74,C7BA,C46,N73,C34,C119,C2MA), C15(C18,C105,C169,C38,C61,N37, C135,C0GA,C51), C51A(C52A,C53A,C54A,C55A,C56A,N12A,C57A,C58A,C59A), C44(C1NA, C163,C302,C122,C65,N38,C45,C8,C245), C4CA(C9HA,C1EA,C79,C90,C153,N85,C167,C9IA, C82), C62(C141,C234,C170,C91,C173,N125,C288,C2NA,C207), C64(C58,C7IA,C139,C4, C160,N54,C120,C1JA,C92), C2CA(C88,C310,C3DA,C0BA,C0CA,N107,C133,C98,C142), C107(C89,C116,C316,C140,C3EA,N123,C43,C68,C110), C109(C5AA,C268,C3MA,C3GA,C95, N78,C149,C2KA,C131), C144(C1MA,C2IA,C7NA,C3,C127,N46,C2AA,C10,C150), C159(C156, C6JA,C108,C7DA,C1,N66,C2,C4FA,C147), C171(C217,C166,C63,C99,C31,N48,C9BA,C176, C1IA), C177(C9,C24,C6AA,C2EA,C76,N76,C78,C180,C0MA), C20(C36,C126,C1DA,C6NA, C5KA,N81,C42,C2LA,C5IA), C1GA(C1HA,C356,C185,C81,C164,N41,C9EA,C93,C8EA), C28(C239,C335,C381,C238,C3LA,N137,C2JA,C205,C3KA), C4AA(C4BA,C225,C254,C84, C187,N124,C158,C9FA,C210), C7LA(C1LA,C8CA,C174,C136,C39,N53,C30,C1FA,C11), C3IA(C123,C129,C325,C7GA,C111,N106,C7HA,C196,C221), C66(C103,C124,C220,C73,C57, N114,C69,C1AA,C100), C77(C5DA,C260,C7CA,C155,C59,N71,C56,C148,C101), C61A(C62A, C63A,C64A,C65A,C66A,N14A,C67A,C68A,C69A), C8DA(C5CA,C282,C6CA,C246,C132,N136, C0NA,C269,C236), C0FA(C9KA,C313,C6LA,C190,C145,N50,C178,C1CA,C278), C125(C6IA, C458,C242,C259,C232,N170,C6EA,C248,C250), C7KA(C326,C446,C345,C365,C6MA,N67, C4KA,C351,C0IA), C8HA(C17,C1KA,C7EA,C72,C128,N69,C5BA,C26,C6DA), C1D(C112,C113, C114,C115,C6,N24A,C117,C118,C1F), C21A(C22A,C23A,C24A,C25A,C26A,N6A,C27A,C28A, C29A), C191(C291,C266,C175,C186,C2DA,N132,C235,C9GA,C253), C41A(C42A,C43A,C44A, C45A,C46A,N10A,C47A,C48A,C49A), C201(C230,C314,C53,C322,C214,N97,C5JA,C263, C197), C211(C8GA,C401,C312,C14,C47,N1,C0AA,C71,C247), C212(C228,C408,C475,C432, C206,N176,C227,C376,C520), C1E(C102,C1N,C104,C1B,C1I,N22A,C1J,C1L,C1M), C218(C252,C372,C257,C70,C7,N32,C5FA,C35,C396), C219(C294,C265,C467,C330,C4JA, N151,C152,C8JA,C318), C81A(C82A,C83A,C84A,C85A,C86A,N18A,C87A,C88A,C89A), C71A(C72A,C73A,C74A,C75A,C76A,N16A,C77A,C78A,C79A), C1A(C2A,C3A,C4A,C5A,C6A, N2A,C7A,C8A,C9A), C321(C307,C204,C488,C385,C138,N109,C86,C23,C329), C91A(C92A, C93A,C94A,C95A,C96A,N20A,C97A,C98A,C99A), C31A(C32A,C33A,C34A,C35A,C36A,N8A, C37A,C38A,C39A), C403(C411,C6HA,C454,C2HA,C134,N175,C391,C407,C400), C445(C414, C409,C492,C462,C477,N154,C364,C394,C504), C468(C483,C189,C554,C397,C222,N168, C0KA,C224,C355), C11A(C12A,C13A,C14A,C15A,C16A,N4A,C17A,C18A,C19A) 7.f Idealised Me refined as rotating group: N153(H15A,H15B,H15C), N21(H21B,H21C,H21D), C67(H67A,H67B,H67C), N208(H20C, H20D,H20E), C243(H24A,H24B,H24C), C258(H25A,H25B,H25C), C275(H27A,H27B,H27C), C368(H36A,H36B,H36C), C378(H37C,H37D,H37E), C388(H38D,H38E,H38F), C402(H40A, H40B,H40C), C424(H42A,H42B,H42C), C436(H43C,H43D,H43E), C479(H47A,H47B,H47C), C485(H48B,H48C,H48D), N521(H52D,H52E,H52F), C525(H52H,H52I,H52J), N527(H52A, H52B,H52C), C536(H53D,H53E,H53F), C560(H56A,H56B,H56C), N570(H57A,H57B,H57C), C580(H58A,H58B,H58C), C592(H59A,H59B,H59C), N704(H70A,H70B,H70C), N771(H77A, H77B,H77C), N18(H18B,H18C,H18D), N2AA(H2AA,H2AB,H2AC) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 S1 S 0.63698(9) 0.65222(4) 0.15672(6) 0.0742(8) Uani 1 1 d D . . . . S2 S 0.72573(8) 0.78505(4) 0.92376(6) 0.0748(7) Uani 1 1 d D . . . . S3 S 0.74658(9) 0.24820(5) 0.24331(9) 0.0889(8) Uani 1 1 d . . . . . S4 S 0.75509(10) 0.20794(4) 0.44199(8) 0.0900(9) Uani 1 1 d D . . . . S5 S 0.8825(4) 0.33927(12) 1.00385(18) 0.207(4) Uani 1 1 d D . . . . S6 S 0.79161(9) 0.74044(5) 0.74186(8) 0.0882(8) Uani 1 1 d . . . . . S7 S 0.56831(15) 0.78550(5) 0.59522(9) 0.1120(13) Uani 1 1 d D . . . . S8 S 0.6594(2) 0.65518(8) 0.51173(10) 0.156(2) Uani 1 1 d D . . . . S9 S 0.84709(12) 0.34230(4) 0.64798(10) 0.0982(10) Uani 1 1 d D . . . . S10 S 0.98097(12) 0.19990(7) 0.18459(9) 0.1087(11) Uani 1 1 d D . . . . S11 S 0.95464(11) 0.40902(6) 0.83609(13) 0.1195(12) Uani 1 1 d . . . . . S13 S 0.55283(12) 0.58630(7) 0.33384(14) 0.1312(14) Uani 1 1 d . . . . . O14 O 0.86354(17) 0.44981(8) 0.31103(14) 0.0596(15) Uani 1 1 d D . . . . O3DA O 0.7348(3) 0.80625(9) 0.9280(2) 0.102(3) Uani 1 1 d D . . . . O6DA O 0.7422(2) 0.50615(9) 0.19792(16) 0.0693(18) Uani 1 1 d . . . . . O1 O 0.8607(3) 0.36256(10) 0.6403(3) 0.121(3) Uani 1 1 d D . . . . O7CA O 0.6116(2) 0.66894(9) 0.15016(17) 0.084(2) Uani 1 1 d D . . . . O6AA O 0.7072(2) 0.77643(13) 0.95417(19) 0.099(2) Uani 1 1 d D . . . . O4 O 0.8410(3) 0.45761(10) 0.14592(14) 0.086(2) Uani 1 1 d D . . . . O9AA O 0.5463(4) 0.76715(12) 0.5896(3) 0.146(4) Uani 1 1 d D . . . . O8BA O 0.6515(2) 0.54604(10) 0.79528(17) 0.0768(19) Uani 1 1 d D . . . . O0BA O 0.57836(19) 0.77321(9) 0.89281(17) 0.0659(16) Uani 1 1 d . . . . . O10 O 0.7505(2) 0.18615(8) 0.44496(19) 0.089(2) Uani 1 1 d D . . . . O11 O 0.7669(2) 0.66262(9) 0.23573(18) 0.0721(18) Uani 1 1 d . . . . . O6BA O 0.7915(2) 0.26174(9) 0.38810(19) 0.0690(18) Uani 1 1 d . . . . . O5DA O 0.51767(19) 0.70854(12) 0.92070(19) 0.086(2) Uiso 1 1 d D . . . . O15 O 0.9128(2) 0.44669(9) 0.36494(16) 0.0734(18) Uani 1 1 d D . . . . O1FA O 0.7241(2) 0.21834(14) 0.4240(2) 0.108(3) Uani 1 1 d D . . . . O1AA O 0.6807(2) 0.79429(9) 0.69915(18) 0.0754(19) Uani 1 1 d . . . . . O18 O 0.9003(2) 0.22198(9) 0.46481(17) 0.0739(18) Uani 1 1 d . . . . . O3EA O 0.8728(2) 0.49040(10) 0.39408(19) 0.085(2) Uani 1 1 d . . . . . O20 O 0.9711(2) 0.25133(10) 0.25777(19) 0.0772(18) Uani 1 1 d . . . . . O21 O 0.7730(3) 0.48821(11) 0.7038(2) 0.096(2) Uani 1 1 d . . . . . O22 O 0.8845(2) 0.53674(14) 0.4416(2) 0.105(2) Uiso 1 1 d D . . . . O23 O 0.5812(2) 0.66379(11) 0.9016(2) 0.083(2) Uani 1 1 d . . . . . O24 O 0.9746(3) 0.28550(12) 0.50534(17) 0.096(2) Uani 1 1 d D . . . . O3BA O 0.7582(2) 0.77331(13) 0.9167(2) 0.106(3) Uani 1 1 d D . . . . O8CA O 0.9194(3) 0.33392(10) 0.4553(2) 0.100(3) Uani 1 1 d . . . . . N27 N 0.7914(3) 0.58658(10) 0.36737(19) 0.066(2) Uani 1 1 d . . . . . H27 H 0.773010 0.584647 0.350334 0.079 Uiso 1 1 calc R . . . . O4EA O 0.9110(2) 0.45438(11) 0.27416(18) 0.078(2) Uani 1 1 d D . . . . O2DA O 0.44674(19) 0.73934(12) 0.7265(2) 0.095(2) Uani 1 1 d D . . . . O30 O 0.7425(2) 0.51719(10) 0.42527(19) 0.088(2) Uani 1 1 d . . . . . O31 O 0.6773(4) 0.5354(2) 0.63485(19) 0.166(3) Uani 1 1 d D . . . . O33 O 1.0080(3) 0.21574(17) 0.1857(3) 0.144(4) Uani 1 1 d D . . . . O34 O 0.7147(2) 0.73391(9) 0.86496(19) 0.0742(18) Uani 1 1 d . . . . . O35 O 0.8322(2) 0.56170(10) 0.23759(19) 0.0756(19) Uani 1 1 d . . . . . O36 O 0.6356(2) 0.55063(11) 0.34372(19) 0.0793(19) Uani 1 1 d . . . . . N39 N 0.8543(2) 0.26910(10) 0.38601(18) 0.0544(18) Uani 1 1 d . . . . . H39 H 0.871474 0.270624 0.370044 0.065 Uiso 1 1 calc R . . . . O5BA O 0.9975(3) 0.18017(12) 0.1810(3) 0.125(3) Uani 1 1 d D . . . . O42 O 0.7669(3) 0.21596(12) 0.47782(16) 0.105(3) Uani 1 1 d D . . . . N43 N 0.5750(3) 0.76257(10) 0.8326(2) 0.065(2) Uani 1 1 d . . . . . H43 H 0.589660 0.760236 0.814543 0.077 Uiso 1 1 calc R . . . . N1CA N 0.6545(3) 0.72762(10) 0.84195(19) 0.0600(19) Uani 1 1 d . . . . . H1CA H 0.640581 0.726085 0.821120 0.072 Uiso 1 1 calc R . . . . O47 O 0.5067(3) 0.69526(10) 0.7797(2) 0.0786(19) Uani 1 1 d . . . . . O49 O 0.5746(2) 0.73809(10) 0.6720(2) 0.0786(19) Uani 1 1 d . . . . . N51 N 0.9551(2) 0.29672(11) 0.3399(2) 0.063(2) Uani 1 1 d . . . . . H51 H 0.931229 0.294546 0.342465 0.075 Uiso 1 1 calc R . . . . N52 N 0.8182(3) 0.48098(11) 0.3643(2) 0.069(2) Uani 1 1 d . . . . . H52 H 0.807722 0.479077 0.341857 0.083 Uiso 1 1 calc R . . . . N55 N 0.9670(3) 0.18935(12) 0.3596(2) 0.077(2) Uani 1 1 d . . . . . H55 H 0.942698 0.189615 0.354729 0.092 Uiso 1 1 calc R . . . . N56 N 0.8089(2) 0.55128(10) 0.2925(2) 0.0606(19) Uani 1 1 d . . . . . H56 H 0.788090 0.547258 0.301695 0.073 Uiso 1 1 calc R . . . . O57 O 0.8460(2) 0.20295(9) 0.24074(18) 0.0734(19) Uani 1 1 d . . . . . N58 N 0.7811(3) 0.50505(10) 0.2512(2) 0.060(2) Uani 1 1 d . . . . . H58 H 0.779774 0.503940 0.275342 0.073 Uiso 1 1 calc R . . . . O59 O 0.8039(2) 0.30284(10) 0.2568(2) 0.077(2) Uani 1 1 d . . . . . N60 N 0.8586(3) 0.20633(10) 0.30384(18) 0.065(2) Uani 1 1 d . . . . . H60 H 0.877176 0.207731 0.320780 0.078 Uiso 1 1 calc R . . . . O61 O 1.0110(3) 0.29775(12) 0.3729(2) 0.087(2) Uani 1 1 d . . . . . N62 N 0.6891(2) 0.55563(10) 0.31316(19) 0.0611(19) Uani 1 1 d . . . . . H62 H 0.713017 0.558585 0.316289 0.073 Uiso 1 1 calc R . . . . O63 O 0.7400(3) 0.62096(13) 0.4512(2) 0.111(3) Uani 1 1 d . . . . . O64 O 0.5948(3) 0.64999(13) 0.3757(2) 0.099(2) Uani 1 1 d . . . . . O68 O 0.8194(4) 0.42601(14) 0.49191(19) 0.132(4) Uani 1 1 d D . . . . O70 O 0.7301(3) 0.59096(16) 0.6609(2) 0.120 Uiso 1 1 d D . . . . O72 O 0.6582(2) 0.60198(10) 0.2352(2) 0.086(2) Uani 1 1 d . . . . . O74 O 0.6766(3) 0.44994(12) 0.4210(3) 0.113(3) Uani 1 1 d D . . . . O75 O 0.5993(2) 0.55062(11) 0.83825(19) 0.091(2) Uani 1 1 d D . . . . O7AA O 0.6801(3) 0.44864(10) 0.2777(2) 0.086(2) Uani 1 1 d . . . . . O80 O 0.9110(3) 0.35290(11) 0.2278(2) 0.096(3) Uani 1 1 d . . . . . N82 N 0.9199(3) 0.23010(11) 0.4081(2) 0.069(2) Uani 1 1 d . . . . . H82 H 0.911610 0.231557 0.384732 0.083 Uiso 1 1 calc R . . . . N83 N 0.5681(3) 0.69605(11) 0.76711(19) 0.067(2) Uani 1 1 d . . . . . H83 H 0.590408 0.698093 0.778099 0.080 Uiso 1 1 calc R . . . . O86 O 1.0139(3) 0.18467(15) 0.4068(2) 0.108(3) Uani 1 1 d . . . . . N3AA N 0.7568(3) 0.65285(11) 0.29518(19) 0.063(2) Uani 1 1 d . . . . . H3AA H 0.739743 0.647983 0.309201 0.076 Uiso 1 1 calc R . . . . O89 O 0.7325(2) 0.69004(10) 0.74400(18) 0.0714(18) Uani 1 1 d . . . . . N11A N 0.7220(3) 0.40684(13) 0.8654(2) 0.076(2) Uani 1 1 d . . . . . H11A H 0.740088 0.408657 0.850516 0.091 Uiso 1 1 calc R . . . . N92 N 0.6408(3) 0.65717(11) 0.3360(2) 0.072(2) Uani 1 1 d . . . . . H92 H 0.664427 0.660766 0.336231 0.087 Uiso 1 1 calc R . . . . O93 O 0.8758(3) 0.44418(11) 0.8596(2) 0.085(2) Uani 1 1 d . . . . . O94 O 0.7540(3) 0.40505(10) 0.2866(2) 0.088(2) Uani 1 1 d . . . . . N95 N 0.7475(3) 0.68951(12) 0.3743(2) 0.084(3) Uani 1 1 d . . . . . H95 H 0.726932 0.687443 0.360125 0.100 Uiso 1 1 calc R . . . . O7BA O 0.66973(19) 0.65366(11) 0.13653(18) 0.090(2) Uani 1 1 d D . . . . O98 O 0.8697(2) 0.61971(12) 0.2390(2) 0.105(3) Uani 1 1 d D . . . . N21A N 0.6950(3) 0.51397(13) 0.8586(2) 0.083(3) Uani 1 1 d . . . . . H21A H 0.706398 0.514847 0.837845 0.099 Uiso 1 1 calc R . . . . O100 O 0.8253(4) 0.40359(12) 0.16436(17) 0.119(3) Uani 1 1 d D . . . . O101 O 0.4956(3) 0.62856(19) 0.7097(3) 0.147(4) Uiso 1 1 d D . . . . O103 O 0.7721(2) 0.47826(14) 0.9327(3) 0.106(3) Uiso 1 1 d . . . . . O104 O 0.9878(3) 0.40535(16) 0.4629(3) 0.139(4) Uani 1 1 d D . . . . N105 N 0.5906(3) 0.65812(11) 0.8405(2) 0.081(3) Uani 1 1 d . . . . . H105 H 0.608087 0.659205 0.824643 0.097 Uiso 1 1 calc R . . . . N108 N 0.8353(2) 0.30975(10) 0.31449(19) 0.0601(19) Uani 1 1 d . . . . . H108 H 0.858043 0.311416 0.324849 0.072 Uiso 1 1 calc R . . . . N110 N 0.9195(3) 0.25149(11) 0.2907(2) 0.061(2) Uani 1 1 d . . . . . H110 H 0.912767 0.250892 0.313647 0.073 Uiso 1 1 calc R . . . . N111 N 0.6911(3) 0.68502(10) 0.7892(2) 0.065(2) Uani 1 1 d . . . . . H111 H 0.667069 0.683822 0.791900 0.078 Uiso 1 1 calc R . . . . N1AA N 0.8011(2) 0.41634(11) 0.3261(2) 0.068(2) Uani 1 1 d . . . . . H1AB H 0.823163 0.422095 0.325475 0.082 Uiso 1 1 calc R . . . . O2GA O 0.6290(2) 0.37794(14) 0.7303(2) 0.101(2) Uani 1 1 d D . . . . O117 O 0.6463(2) 0.34523(16) 0.9136(3) 0.120 Uiso 1 1 d D . . . . N118 N 0.7366(3) 0.51511(11) 0.3628(2) 0.075(2) Uani 1 1 d . . . . . H118 H 0.749315 0.517414 0.343336 0.090 Uiso 1 1 calc R . . . . O120 O 0.7894(2) 0.36479(10) 0.4124(2) 0.084(2) Uani 1 1 d . . . . . N121 N 0.6138(3) 0.74114(11) 0.7240(2) 0.063(2) Uani 1 1 d . . . . . H121 H 0.613296 0.742600 0.748132 0.075 Uiso 1 1 calc R . . . . N127 N 0.5338(3) 0.80102(12) 0.7667(3) 0.076(2) Uani 1 1 d . . . . . H127 H 0.558036 0.800969 0.772109 0.091 Uiso 1 1 calc R . . . . O128 O 1.07404(19) 0.25239(13) 0.3654(3) 0.104(3) Uani 1 1 d D . . . . N129 N 0.9188(3) 0.40209(11) 0.3081(2) 0.072(2) Uani 1 1 d . . . . . H129 H 0.897482 0.400853 0.318469 0.086 Uiso 1 1 calc R . . . . N131 N 0.6544(2) 0.78751(11) 0.7541(2) 0.069(2) Uani 1 1 d . . . . . H131 H 0.633243 0.785060 0.764209 0.083 Uiso 1 1 calc R . . . . O133 O 0.4787(3) 0.80580(15) 0.7922(3) 0.110(3) Uani 1 1 d . . . . . O134 O 0.7270(3) 0.33583(12) 0.7257(3) 0.091(2) Uani 1 1 d . . . . . O138 O 0.8419(2) 0.39142(11) 0.7348(2) 0.092(2) Uani 1 1 d . . . . . N15A N 0.7008(3) 0.44482(12) 0.7906(3) 0.080(2) Uani 1 1 d . . . . . H15D H 0.722296 0.448365 0.802001 0.096 Uiso 1 1 calc R . . . . N13A N 0.8220(3) 0.43916(11) 0.8240(2) 0.071(2) Uani 1 1 d . . . . . H13A H 0.798443 0.435902 0.826015 0.085 Uiso 1 1 calc R . . . . N143 N 0.8749(3) 0.35505(11) 0.2772(2) 0.069(2) Uani 1 1 d . . . . . H143 H 0.876699 0.355800 0.301555 0.083 Uiso 1 1 calc R . . . . O144 O 0.9227(4) 0.34438(16) 0.8643(4) 0.148(4) Uani 1 1 d . . . . . O145 O 0.9003(2) 0.50253(16) 0.7774(3) 0.127(3) Uani 1 1 d D . . . . O147 O 0.6323(4) 0.63881(12) 0.6863(2) 0.140(4) Uani 1 1 d . . . . . N148 N 0.6053(4) 0.59124(12) 0.7642(3) 0.087(3) Uani 1 1 d . . . . . H148 H 0.622513 0.592873 0.782544 0.104 Uiso 1 1 calc R . . . . N149 N 0.9182(3) 0.33867(11) 0.3930(2) 0.073(2) Uani 1 1 d . . . . . H149 H 0.902958 0.338888 0.372883 0.087 Uiso 1 1 calc R . . . . O150 O 0.6307(2) 0.45840(16) 0.9337(3) 0.120 Uiso 1 1 d D . . . . N153 N 0.7100(4) 0.57471(14) 0.1300(2) 0.126(4) Uani 1 1 d D . . . . H15A H 0.717137 0.574720 0.106315 0.151 Uiso 1 1 calc GR . . . . H15B H 0.724242 0.583739 0.143855 0.151 Uiso 1 1 calc GR . . . . H15C H 0.685548 0.578412 0.129959 0.151 Uiso 1 1 calc GR . . . . O155 O 0.9821(3) 0.40553(12) 0.3218(3) 0.111(3) Uani 1 1 d . . . . . O157 O 0.6592(5) 0.67442(13) 0.5309(3) 0.186(6) Uani 1 1 d D . . . . O158 O 0.9463(3) 0.50883(13) 0.2827(2) 0.103(2) Uani 1 1 d D . . . . N159 N 0.7437(3) 0.45527(11) 0.2735(2) 0.066(2) Uani 1 1 d . . . . . H159 H 0.764318 0.457554 0.287514 0.080 Uiso 1 1 calc R . . . . O161 O 0.5488(3) 0.80363(13) 0.5825(3) 0.140(4) Uani 1 1 d D . . . . N163 N 0.8434(3) 0.37421(12) 0.3884(2) 0.071(2) Uani 1 1 d . . . . . H16C H 0.853346 0.375648 0.367004 0.086 Uiso 1 1 calc R . . . . O164 O 0.8728(3) 0.32581(11) 0.6431(3) 0.115(3) Uani 1 1 d D . . . . O165 O 0.7094(2) 0.35455(12) 0.2866(3) 0.102(2) Uani 1 1 d D . . . . O166 O 0.7090(3) 0.62985(11) 0.9070(2) 0.097(3) Uani 1 1 d . . . . . O171 O 0.6795(3) 0.56879(16) 0.9840(2) 0.120 Uiso 1 1 d D . . . . O172 O 0.61522(19) 0.49037(12) 0.2513(3) 0.104(3) Uani 1 1 d D . . . . O174 O 0.8717(3) 0.64507(15) 0.4217(3) 0.135(4) Uani 1 1 d D . . . . N19A N 0.7328(3) 0.48957(11) 0.7518(2) 0.076(2) Uani 1 1 d . . . . . H19E H 0.733022 0.490171 0.776098 0.091 Uiso 1 1 calc R . . . . O179 O 0.7801(3) 0.36944(14) 0.9462(3) 0.107(3) Uani 1 1 d . . . . . N1A N 0.7695(3) 0.30449(13) 0.8723(3) 0.096(3) Uani 1 1 d . . . . . H1A H 0.786748 0.306439 0.856505 0.115 Uiso 1 1 calc R . . . . O3 O 0.8320(3) 0.54521(13) 0.7915(2) 0.103(3) Uani 1 1 d . . . . . C5 C 0.78410(14) 0.57946(8) 0.40365(10) 0.065(2) Uani 1 1 d . . . . . C130 C 0.80779(14) 0.58289(9) 0.43506(12) 0.085(3) Uani 1 1 d G . . . . H130 H 0.832043 0.588337 0.432678 0.101 Uiso 1 1 calc R . . . . C29 C 0.79602(15) 0.57836(9) 0.46996(10) 0.098(4) Uani 1 1 d G . . . . H29 H 0.812213 0.580709 0.491427 0.117 Uiso 1 1 calc R . . . . C74 C 0.76054(15) 0.57040(9) 0.47345(8) 0.107(5) Uani 1 1 d G . . . . H74 H 0.752486 0.567299 0.497298 0.128 Uiso 1 1 calc R . . . . C7BA C 0.73684(14) 0.56696(6) 0.44204(8) 0.080(3) Uani 1 1 d G . . . . C46 C 0.74862(13) 0.57149(5) 0.40714(8) 0.073(3) Uani 1 1 d G . . . . N73 N 0.72492(14) 0.56806(7) 0.37573(8) 0.073(2) Uani 1 1 d G . . . . C34 C 0.68944(14) 0.56009(8) 0.37921(11) 0.064(2) Uani 1 1 d G . . . . C119 C 0.67766(14) 0.55556(9) 0.41411(12) 0.078(3) Uani 1 1 d G . . . . H119 H 0.653410 0.550117 0.416493 0.094 Uiso 1 1 calc R . . . . C2MA C 0.70136(15) 0.55900(9) 0.44552(10) 0.109(5) Uani 1 1 d DG . . . . O1DA O 0.6401(3) 0.50433(13) 0.8803(2) 0.106(3) Uani 1 1 d . . . . . O7 O 0.5398(3) 0.34403(16) 0.9568(3) 0.120 Uiso 1 1 d D . . . . O9 O 0.6756(3) 0.43373(12) 0.7335(3) 0.104(3) Uani 1 1 d . . . . . O12 O 0.8055(3) 0.70077(16) 0.3744(3) 0.121(3) Uani 1 1 d . . . . . N9A N 0.7914(3) 0.39079(12) 0.7705(3) 0.078(2) Uani 1 1 d . . . . . H9A H 0.785851 0.391592 0.793780 0.094 Uiso 1 1 calc R . . . . C15 C 0.63613(12) 0.72394(7) 0.87525(11) 0.069(3) Uani 1 1 d . . . . . C18 C 0.64958(13) 0.72926(8) 0.91091(12) 0.070(3) Uani 1 1 d G . . . . H18 H 0.674550 0.733929 0.915312 0.084 Uiso 1 1 calc R . . . . C105 C 0.62651(16) 0.72775(8) 0.94013(10) 0.080(3) Uani 1 1 d G . . . . H10A H 0.635713 0.731384 0.964505 0.097 Uiso 1 1 calc R . . . . C169 C 0.58999(15) 0.72092(8) 0.93369(8) 0.083(3) Uani 1 1 d G . . . . H169 H 0.574220 0.719885 0.953661 0.100 Uiso 1 1 calc R . . . . C38 C 0.57653(12) 0.71560(5) 0.89803(8) 0.062(3) Uani 1 1 d G . . . . C61 C 0.59960(11) 0.71711(5) 0.86880(8) 0.059(2) Uani 1 1 d G . . . . N37 N 0.58614(13) 0.71179(7) 0.83314(8) 0.063(2) Uani 1 1 d G . . . . C135 C 0.54961(14) 0.70496(8) 0.82670(10) 0.069(3) Uani 1 1 d G . . . . C0GA C 0.52654(12) 0.70345(8) 0.85592(13) 0.070(3) Uani 1 1 d G . . . . H0GA H 0.501578 0.698780 0.851516 0.084 Uiso 1 1 calc R . . . . C51 C 0.54000(12) 0.70877(8) 0.89158(11) 0.066(3) Uani 1 1 d DG . . . . O16 O 0.6059(3) 0.53975(12) 0.75153(19) 0.093(2) Uani 1 1 d D . . . . O17 O 0.8544(3) 0.45539(18) 0.0768(4) 0.143(4) Uiso 1 1 d D . . . . N7A N 0.8007(2) 0.37372(13) 0.8897(3) 0.074(2) Uani 1 1 d . . . . . H7A H 0.793432 0.371530 0.866315 0.089 Uiso 1 1 calc R . . . . C22 C 0.8488(4) 0.4357(3) 0.5214(4) 0.120 Uiso 1 1 d D . . . . H22D H 0.872396 0.427910 0.521705 0.144 Uiso 1 1 calc R . . . . H22E H 0.854132 0.449963 0.514024 0.144 Uiso 1 1 calc R . . . . O25 O 1.0431(2) 0.3564(2) 0.2954(4) 0.169(5) Uani 1 1 d D . . . . N5BA N 0.7112(3) 0.61943(12) 0.3925(2) 0.076(2) Uani 1 1 d . . . . . H5BA H 0.714765 0.622430 0.369320 0.091 Uiso 1 1 calc R . . . . O28 O 0.6616(3) 0.39625(14) 0.8674(2) 0.109(3) Uani 1 1 d . . . . . C51A C 0.72965(17) 0.41277(10) 0.90279(15) 0.088(3) Uani 1 1 d . . . . . C52A C 0.70720(17) 0.40855(11) 0.9317(2) 0.106(4) Uani 1 1 d G . . . . H52G H 0.683181 0.402695 0.926578 0.127 Uiso 1 1 calc R . . . . C53A C 0.7199(2) 0.41290(12) 0.96800(18) 0.112(5) Uani 1 1 d G . . . . H53C H 0.704534 0.410019 0.987738 0.134 Uiso 1 1 calc R . . . . C54A C 0.7550(2) 0.42148(11) 0.97545(12) 0.141(7) Uani 1 1 d G . . . . H54A H 0.763687 0.424449 1.000278 0.170 Uiso 1 1 calc R . . . . C55A C 0.77747(17) 0.42570(7) 0.94657(10) 0.096(4) Uani 1 1 d G . . . . C56A C 0.76479(15) 0.42135(7) 0.91024(10) 0.081(3) Uani 1 1 d G . . . . N12A N 0.78724(18) 0.42557(9) 0.88135(10) 0.124(3) Uani 1 1 d G . . . . C57A C 0.82238(17) 0.43414(9) 0.88880(15) 0.088(3) Uani 1 1 d G . . . . C58A C 0.83507(16) 0.43849(9) 0.92513(17) 0.085(3) Uani 1 1 d G . . . . H58F H 0.859083 0.444347 0.930221 0.101 Uiso 1 1 calc R . . . . C59A C 0.81261(18) 0.43427(10) 0.95401(13) 0.092(4) Uani 1 1 d DG . . . . O40 O 0.6920(3) 0.56956(15) 1.0550(3) 0.120 Uiso 1 1 d D . . . . N3CA N 0.6584(4) 0.63822(14) 0.7483(3) 0.107(5) Uani 1 1 d . . . . . H3CA H 0.651474 0.637895 0.771143 0.129 Uiso 1 1 calc R . . . . C44 C 0.84195(15) 0.55095(7) 0.31671(10) 0.070(3) Uani 1 1 d . . . . . C1NA C 0.87740(17) 0.55804(8) 0.31017(13) 0.0836(12) Uani 1 1 d G . . . . H1NA H 0.882345 0.563059 0.286341 0.100 Uiso 1 1 calc R . . . . C163 C 0.90560(14) 0.55779(8) 0.33848(16) 0.0836(12) Uani 1 1 d G . . . . H163 H 0.929826 0.562638 0.334012 0.100 Uiso 1 1 calc R . . . . C302 C 0.89836(12) 0.55045(8) 0.37334(14) 0.0836(12) Uani 1 1 d G . . . . H302 H 0.917638 0.550274 0.392697 0.100 Uiso 1 1 calc R . . . . C122 C 0.86292(12) 0.54335(6) 0.37988(10) 0.0836(12) Uani 1 1 d G . . . . C65 C 0.83471(12) 0.54360(5) 0.35157(10) 0.0836(12) Uani 1 1 d G . . . . N38 N 0.79927(12) 0.53651(7) 0.35811(12) 0.077(3) Uani 1 1 d G . . . . C45 C 0.79202(14) 0.52916(8) 0.39297(13) 0.0836(12) Uani 1 1 d G . . . . C8 C 0.82023(16) 0.52891(8) 0.42129(11) 0.0836(12) Uani 1 1 d G . . . . H8 H 0.815280 0.523893 0.445110 0.100 Uiso 1 1 calc R . . . . C245 C 0.85567(15) 0.53601(8) 0.41474(10) 0.0836(12) Uani 1 1 d DG . . . . O7IA O 0.7718(3) 0.58892(11) 0.8001(3) 0.119(3) Uani 1 1 d . . . . . C49 C 0.7105(3) 0.24653(18) 0.2752(4) 0.093(4) Uani 1 1 d . . . . . H49A H 0.719614 0.238940 0.297661 0.112 Uiso 1 1 calc R . . . . H49B H 0.702911 0.260396 0.282674 0.112 Uiso 1 1 calc R . . . . O2BA O 0.5755(3) 0.55059(17) 0.8937(2) 0.125(3) Uani 1 1 d D . . . . C4CA C 0.74004(12) 0.60608(7) 0.24693(13) 0.063(3) Uani 1 1 d . . . . . C9HA C 0.73364(16) 0.61072(8) 0.20952(13) 0.083(3) Uani 1 1 d G . . . . H9HA H 0.708973 0.610319 0.198210 0.099 Uiso 1 1 calc R . . . . C1EA C 0.7633(2) 0.61595(8) 0.18865(10) 0.078(3) Uani 1 1 d G . . . . H1EA H 0.758945 0.619119 0.163084 0.093 Uiso 1 1 calc R . . . . C79 C 0.79941(18) 0.61654(8) 0.20520(10) 0.079(3) Uani 1 1 d G . . . . H79 H 0.819700 0.620111 0.190937 0.094 Uiso 1 1 calc R . . . . C90 C 0.80582(13) 0.61190(5) 0.24261(10) 0.070(3) Uani 1 1 d G . . . . C153 C 0.77613(12) 0.60667(5) 0.26347(9) 0.064(3) Uani 1 1 d G . . . . N85 N 0.78254(13) 0.60204(7) 0.30088(9) 0.062(2) Uani 1 1 d G . . . . C167 C 0.81863(15) 0.60263(7) 0.31743(11) 0.062(2) Uani 1 1 d G . . . . C9IA C 0.84831(12) 0.60785(8) 0.29657(15) 0.077(3) Uani 1 1 d G . . . . H9IA H 0.872977 0.608257 0.307874 0.092 Uiso 1 1 calc R . . . . C82 C 0.84191(12) 0.61249(8) 0.25915(15) 0.076(3) Uani 1 1 d DG . . . . C2BA C 0.8514(4) 0.48913(15) 0.3653(3) 0.074(3) Uani 1 1 d . . . . . N5A N 0.7455(3) 0.34191(12) 0.7870(3) 0.081(3) Uani 1 1 d . . . . . H5A H 0.765094 0.344890 0.801995 0.097 Uiso 1 1 calc R . . . . N57 N 0.7119(3) 0.60424(11) 0.2716(2) 0.067(2) Uani 1 1 d . . . . . H57 H 0.720133 0.603935 0.295070 0.080 Uiso 1 1 calc R . . . . C8BA C 0.4386(3) 0.7351(3) 0.6869(4) 0.120 Uiso 1 1 d D . . . . H8BA H 0.449804 0.721784 0.680817 0.144 Uiso 1 1 calc R . . . . H8BB H 0.450385 0.745757 0.672185 0.144 Uiso 1 1 calc R . . . . N0AA N 0.6584(3) 0.62026(13) 0.8654(3) 0.082(3) Uani 1 1 d . . . . . H0AA H 0.652156 0.619288 0.841541 0.098 Uiso 1 1 calc R . . . . C62 C 0.79618(16) 0.47462(8) 0.39341(12) 0.082(3) Uani 1 1 d . . . . . C141 C 0.8054(2) 0.47715(9) 0.43110(13) 0.098(4) Uani 1 1 d G . . . . H141 H 0.829169 0.482455 0.439344 0.118 Uiso 1 1 calc R . . . . C234 C 0.7799(2) 0.47193(10) 0.45671(10) 0.107(5) Uani 1 1 d G . . . . H234 H 0.786166 0.473660 0.482465 0.128 Uiso 1 1 calc R . . . . C170 C 0.7451(2) 0.46417(9) 0.44464(10) 0.106(5) Uani 1 1 d G . . . . H170 H 0.727631 0.460596 0.462147 0.127 Uiso 1 1 calc R . . . . C91 C 0.73586(17) 0.46163(7) 0.40696(11) 0.093(4) Uani 1 1 d G . . . . C173 C 0.76141(15) 0.46686(6) 0.38134(9) 0.070(3) Uani 1 1 d G . . . . N125 N 0.75218(16) 0.46432(8) 0.34366(10) 0.077(3) Uani 1 1 d G . . . . C288 C 0.71741(17) 0.45656(8) 0.33159(13) 0.082(3) Uani 1 1 d G . . . . C2NA C 0.69186(16) 0.45133(9) 0.35720(18) 0.104(5) Uani 1 1 d G . . . . H2NA H 0.668100 0.446031 0.348951 0.125 Uiso 1 1 calc R . . . . C207 C 0.70109(17) 0.45387(9) 0.39489(16) 0.092(4) Uani 1 1 d DG . . . . C64 C 0.86528(12) 0.27282(7) 0.42380(11) 0.062(2) Uani 1 1 d . . . . . C58 C 0.84506(13) 0.26825(8) 0.45417(15) 0.067(3) Uani 1 1 d G . . . . H58G H 0.819710 0.264109 0.450555 0.081 Uiso 1 1 calc R . . . . C7IA C 0.86192(17) 0.26974(8) 0.48984(12) 0.082(3) Uani 1 1 d G . . . . H7IA H 0.848094 0.266621 0.510595 0.098 Uiso 1 1 calc R . . . . C139 C 0.89901(17) 0.27581(8) 0.49513(8) 0.088(4) Uani 1 1 d G . . . . H139 H 0.910530 0.276827 0.519505 0.105 Uiso 1 1 calc R . . . . C4 C 0.91923(13) 0.28038(6) 0.46476(8) 0.075(3) Uani 1 1 d G . . . . C160 C 0.90237(12) 0.27889(5) 0.42909(8) 0.061(3) Uani 1 1 d G . . . . N54 N 0.92260(13) 0.28346(7) 0.39872(8) 0.061(2) Uani 1 1 d G . . . . C120 C 0.95968(13) 0.28952(7) 0.40401(12) 0.067(3) Uani 1 1 d G . . . . C1JA C 0.97655(13) 0.29101(8) 0.43968(15) 0.074(3) Uani 1 1 d G . . . . H1JA H 1.001894 0.295154 0.443292 0.089 Uiso 1 1 calc R . . . . C92 C 0.95632(14) 0.28644(8) 0.47005(11) 0.080(3) Uani 1 1 d DG . . . . O1BA O 0.8125(3) 0.33900(17) 0.6269(2) 0.140(4) Uani 1 1 d D . . . . N17A N 0.7760(3) 0.47979(12) 0.8689(2) 0.091(3) Uani 1 1 d . . . . . H17A H 0.764358 0.477804 0.847027 0.109 Uiso 1 1 calc R . . . . O77 O 0.6625(3) 0.5378(2) 0.5655(3) 0.166(3) Uani 1 1 d D . . . . C6BA C 0.9078(4) 0.6249(2) 0.2585(5) 0.120(2) Uani 1 1 d . . . . . H6BA H 0.922249 0.612369 0.264929 0.144 Uiso 1 1 calc R . . . . H6BB H 0.904959 0.632953 0.281297 0.144 Uiso 1 1 calc R . . . . C80 C 0.7449(3) 0.65788(12) 0.2595(3) 0.059(2) Uani 1 1 d . . . . . C2CA C 0.74731(17) 0.68281(9) 0.41250(16) 0.102(4) Uani 1 1 d . . . . . C88 C 0.77446(18) 0.68696(11) 0.4408(2) 0.122(5) Uani 1 1 d G . . . . H88 H 0.797553 0.692882 0.435106 0.147 Uiso 1 1 calc R . . . . C310 C 0.7678(2) 0.68243(12) 0.47729(19) 0.130(6) Uani 1 1 d G . . . . H310 H 0.786400 0.685270 0.496608 0.156 Uiso 1 1 calc R . . . . C3DA C 0.7341(2) 0.67376(11) 0.48556(12) 0.142(7) Uani 1 1 d G . . . . H3DA H 0.729529 0.670673 0.510534 0.170 Uiso 1 1 calc R . . . . C0BA C 0.7069(2) 0.66961(8) 0.45730(9) 0.099(4) Uani 1 1 d G . . . . C0CA C 0.71352(17) 0.67414(6) 0.42077(10) 0.080(3) Uani 1 1 d G . . . . N107 N 0.68637(17) 0.66999(8) 0.39251(9) 0.081(3) Uani 1 1 d G . . . . C133 C 0.65259(17) 0.66132(9) 0.40078(14) 0.076(3) Uani 1 1 d G . . . . C98 C 0.64596(19) 0.65679(9) 0.43731(16) 0.111(5) Uani 1 1 d G . . . . H98 H 0.622871 0.650869 0.442966 0.133 Uiso 1 1 calc R . . . . C142 C 0.6731(2) 0.66094(10) 0.46557(12) 0.129(7) Uani 1 1 d DG . . . . O84 O 0.9508(2) 0.2036(2) 0.1576(2) 0.159(5) Uani 1 1 d D . . . . C87 C 0.9806(5) 0.18431(15) 0.3972(3) 0.099(5) Uani 1 1 d . . . . . O88 O 0.6861(4) 0.64055(19) 0.5270(3) 0.191(7) Uani 1 1 d D . . . . O91 O 0.5677(3) 0.48775(17) 0.7548(3) 0.130(3) Uiso 1 1 d D . . . . O96 O 0.8137(2) 0.63596(16) 0.8199(3) 0.120 Uiso 1 1 d D . . . . O102 O 0.8355(3) 0.54713(16) 0.9346(3) 0.121(3) Uiso 1 1 d D . . . . C107 C 0.56693(13) 0.69050(8) 0.72806(11) 0.0822(11) Uani 1 1 d . . . . . C89 C 0.53521(12) 0.68939(9) 0.70384(15) 0.0822(11) Uani 1 1 d G . . . . H89 H 0.511138 0.690056 0.713162 0.099 Uiso 1 1 calc R . . . . C116 C 0.53873(13) 0.68730(9) 0.66598(14) 0.0822(11) Uani 1 1 d G . . . . H116 H 0.517051 0.686537 0.649430 0.099 Uiso 1 1 calc R . . . . C316 C 0.57395(14) 0.68632(8) 0.65235(10) 0.0822(11) Uani 1 1 d G . . . . H316 H 0.576350 0.684890 0.626472 0.099 Uiso 1 1 calc R . . . . C140 C 0.60566(13) 0.68743(6) 0.67657(9) 0.0822(11) Uani 1 1 d G . . . . C3EA C 0.60215(13) 0.68952(5) 0.71442(9) 0.0822(11) Uani 1 1 d G . . . . N123 N 0.63386(14) 0.69064(8) 0.73865(10) 0.070(2) Uani 1 1 d G . . . . C43 C 0.66909(13) 0.68966(8) 0.72501(13) 0.0822(11) Uani 1 1 d G . . . . C68 C 0.67260(13) 0.68757(9) 0.68715(14) 0.0822(11) Uani 1 1 d G . . . . H68 H 0.696677 0.686899 0.677833 0.099 Uiso 1 1 calc R . . . . C110 C 0.64089(14) 0.68645(9) 0.66293(11) 0.0822(11) Uani 1 1 d DG . . . . C109 C 0.95877(17) 0.23516(9) 0.41736(12) 0.080(3) Uani 1 1 d . . . . . C5AA C 0.9777(2) 0.23339(10) 0.45206(11) 0.093(4) Uani 1 1 d G . . . . H5AA H 0.964469 0.229864 0.473015 0.111 Uiso 1 1 calc R . . . . C268 C 1.0160(2) 0.23677(10) 0.45608(12) 0.091(3) Uani 1 1 d G . . . . H268 H 1.028920 0.235556 0.479791 0.110 Uiso 1 1 calc R . . . . C3MA C 1.03534(17) 0.24193(10) 0.42541(15) 0.096(4) Uani 1 1 d G . . . . H3MA H 1.061508 0.244238 0.428164 0.115 Uiso 1 1 calc R . . . . C3GA C 1.01642(12) 0.24370(7) 0.39072(13) 0.092(4) Uani 1 1 d G . . . . C95 C 0.97813(12) 0.24032(6) 0.38669(10) 0.066(2) Uani 1 1 d G . . . . N78 N 0.95920(13) 0.24210(8) 0.35200(11) 0.069(2) Uani 1 1 d G . . . . C149 C 0.97856(17) 0.24725(9) 0.32133(10) 0.074(3) Uani 1 1 d G . . . . C2KA C 1.01685(17) 0.25064(9) 0.32536(14) 0.084(3) Uani 1 1 d G . . . . H2KA H 1.030075 0.254160 0.304397 0.101 Uiso 1 1 calc R . . . . C131 C 1.03577(13) 0.24886(10) 0.36005(17) 0.086(3) Uani 1 1 d DG . . . . O113 O 0.5422(3) 0.58890(13) 0.7536(3) 0.119(3) Uani 1 1 d . . . . . O5AA O 0.5014(3) 0.5961(2) 0.8849(4) 0.158(4) Uiso 1 1 d D . . . . N23A N 0.7724(3) 0.53940(12) 0.7780(3) 0.083(3) Uani 1 1 d . . . . . H23A H 0.751228 0.538110 0.788609 0.099 Uiso 1 1 calc R . . . . C143 C 0.5921(3) 0.77088(13) 0.8631(3) 0.065(3) Uani 1 1 d . . . . . C144 C 0.62103(15) 0.65309(8) 0.30011(10) 0.077(3) Uani 1 1 d . . . . . C1MA C 0.58270(14) 0.65104(9) 0.29280(15) 0.083(3) Uani 1 1 d G . . . . H1MA H 0.566741 0.650574 0.312683 0.099 Uiso 1 1 calc R . . . . C2IA C 0.56772(12) 0.64968(9) 0.25641(17) 0.088(3) Uani 1 1 d G . . . . H2IA H 0.541522 0.648282 0.251413 0.106 Uiso 1 1 calc R . . . . C7NA C 0.59107(13) 0.65037(9) 0.22732(13) 0.081(3) Uani 1 1 d G . . . . H7NA H 0.580834 0.649442 0.202442 0.097 Uiso 1 1 calc R . . . . C3 C 0.62941(12) 0.65242(6) 0.23462(8) 0.063(2) Uani 1 1 d G . . . . C127 C 0.64439(12) 0.65378(5) 0.27102(7) 0.062(2) Uani 1 1 d G . . . . N46 N 0.68272(13) 0.65583(7) 0.27833(9) 0.063(2) Uani 1 1 d G . . . . C2AA C 0.70607(12) 0.65652(7) 0.24924(12) 0.061(3) Uani 1 1 d G . . . . C10 C 0.69109(14) 0.65516(8) 0.21284(10) 0.058(2) Uani 1 1 d G . . . . H10 H 0.707054 0.655632 0.192960 0.070 Uiso 1 1 calc R . . . . C150 C 0.65276(15) 0.65311(8) 0.20553(7) 0.073(3) Uani 1 1 d DG . . . . C146 C 0.7147(4) 0.55490(15) 0.1452(2) 0.092(4) Uani 1 1 d D . . . . H14B H 0.736091 0.548363 0.134056 0.110 Uiso 1 1 calc R . . . . H14C H 0.692148 0.546771 0.137676 0.110 Uiso 1 1 calc R . . . . N3A N 0.8691(3) 0.33879(12) 0.8274(3) 0.088(3) Uani 1 1 d . . . . . H3A H 0.845801 0.334659 0.828119 0.105 Uiso 1 1 calc R . . . . C159 C 0.88913(11) 0.25355(7) 0.26352(12) 0.062(2) Uani 1 1 d . . . . . C156 C 0.89103(15) 0.25097(8) 0.22554(13) 0.064(3) Uani 1 1 d G . . . . H156 H 0.914622 0.250200 0.215222 0.077 Uiso 1 1 calc R . . . . C6JA C 0.85841(18) 0.24952(7) 0.20266(9) 0.071(3) Uani 1 1 d G . . . . H6JA H 0.859715 0.247757 0.176700 0.085 Uiso 1 1 calc R . . . . C108 C 0.82390(15) 0.25065(7) 0.21776(9) 0.074(3) Uani 1 1 d G . . . . H10B H 0.801605 0.249659 0.202118 0.089 Uiso 1 1 calc R . . . . C7DA C 0.82199(11) 0.25323(5) 0.25574(9) 0.058(2) Uani 1 1 d G . . . . C1 C 0.85461(10) 0.25468(4) 0.27862(9) 0.058(2) Uani 1 1 d G . . . . N66 N 0.85271(13) 0.25727(7) 0.31660(8) 0.0593(19) Uani 1 1 d G . . . . C2 C 0.81819(15) 0.25840(7) 0.33170(10) 0.062(2) Uani 1 1 d G . . . . C4FA C 0.78557(13) 0.25694(7) 0.30882(14) 0.068(3) Uani 1 1 d G . . . . H4FA H 0.761982 0.257717 0.319141 0.081 Uiso 1 1 calc R . . . . C147 C 0.78747(10) 0.25436(7) 0.27084(13) 0.069(3) Uani 1 1 d G . . . . C3FA C 0.5387(3) 0.69847(12) 0.7887(3) 0.057(2) Uani 1 1 d . . . . . C161 C 0.4802(3) 0.7012(2) 0.9151(3) 0.091(3) Uiso 1 1 d . . . . . H16A H 0.479990 0.686973 0.905913 0.109 Uiso 1 1 calc R . . . . H16B H 0.465785 0.709842 0.896706 0.109 Uiso 1 1 calc R . . . . N9BA N 0.7178(3) 0.57971(12) 0.8242(3) 0.087(3) Uani 1 1 d . . . . . H9BA H 0.695239 0.575657 0.816538 0.104 Uiso 1 1 calc R . . . . C165 C 0.9189(4) 0.5265(3) 0.4979(4) 0.120 Uiso 1 1 d D . . . . C5LA C 0.7474(3) 0.50510(13) 0.2302(3) 0.065(3) Uani 1 1 d . . . . . C171 C 0.69642(14) 0.78722(8) 0.78333(12) 0.1020(15) Uani 1 1 d . . . . . C217 C 0.73425(14) 0.79143(9) 0.78194(12) 0.1020(15) Uani 1 1 d G . . . . H217 H 0.744600 0.793322 0.758698 0.122 Uiso 1 1 calc R . . . . C166 C 0.75695(14) 0.79285(9) 0.81456(11) 0.1020(15) Uani 1 1 d G . . . . H166 H 0.782801 0.795725 0.813614 0.122 Uiso 1 1 calc R . . . . C63 C 0.74181(15) 0.79008(9) 0.84857(11) 0.1020(15) Uani 1 1 d G . . . . H63 H 0.757317 0.791055 0.870869 0.122 Uiso 1 1 calc R . . . . C99 C 0.70398(15) 0.78588(6) 0.84996(12) 0.1020(15) Uani 1 1 d G . . . . C31 C 0.68129(14) 0.78445(5) 0.81734(12) 0.1020(15) Uani 1 1 d G . . . . N48 N 0.64346(14) 0.78025(8) 0.81873(13) 0.085(3) Uani 1 1 d G . . . . C9BA C 0.62832(15) 0.77748(8) 0.85274(13) 0.1020(15) Uani 1 1 d G . . . . C176 C 0.65101(15) 0.77890(9) 0.88536(13) 0.1020(15) Uani 1 1 d G . . . . H176 H 0.640664 0.777007 0.908604 0.122 Uiso 1 1 calc R . . . . C1IA C 0.68884(15) 0.78310(9) 0.88397(12) 0.1020(15) Uani 1 1 d DG . . . . C177 C 0.53691(15) 0.75690(7) 0.82466(11) 0.066(3) Uani 1 1 d . . . . . C9 C 0.50841(19) 0.75866(8) 0.84862(11) 0.077(3) Uani 1 1 d G . . . . H9 H 0.514028 0.762569 0.873689 0.092 Uiso 1 1 calc R . . . . C24 C 0.47171(17) 0.75470(9) 0.83591(16) 0.085(3) Uani 1 1 d G . . . . H24 H 0.452235 0.755902 0.852293 0.102 Uiso 1 1 calc R . . . . C6AA C 0.46349(12) 0.74898(9) 0.79924(17) 0.090(3) Uani 1 1 d G . . . . H6AA H 0.438407 0.746275 0.790550 0.108 Uiso 1 1 calc R . . . . C2EA C 0.49199(11) 0.74722(6) 0.77527(12) 0.079(3) Uani 1 1 d G . . . . C76 C 0.52869(11) 0.75118(5) 0.78798(10) 0.067(3) Uani 1 1 d G . . . . N76 N 0.55719(11) 0.74942(7) 0.76401(12) 0.063(2) Uani 1 1 d G . . . . C78 C 0.54897(16) 0.74370(8) 0.72734(12) 0.073(3) Uani 1 1 d G . . . . C180 C 0.51227(17) 0.73974(8) 0.71463(11) 0.070(3) Uani 1 1 d G . . . . H180 H 0.506653 0.735835 0.689558 0.083 Uiso 1 1 calc R . . . . C0MA C 0.48377(14) 0.74150(8) 0.73859(13) 0.085(3) Uani 1 1 d DG . . . . C4DA C 0.8784(4) 0.45598(19) 0.1389(3) 0.092(4) Uani 1 1 d . . . . . H4DA H 0.889299 0.443749 0.151566 0.111 Uiso 1 1 calc R . . . . H4DB H 0.892075 0.468146 0.148827 0.111 Uiso 1 1 calc R . . . . C12 C 0.6896(4) 0.73302(13) 0.8384(3) 0.068(3) Uani 1 1 d . . . . . C0HA C 0.8958(3) 0.22354(13) 0.4312(3) 0.065(3) Uani 1 1 d . . . . . C16 C 0.8783(4) 0.45326(12) 0.2784(2) 0.066(3) Uani 1 1 d D . . . . C19 C 0.8200(4) 0.26347(13) 0.3721(3) 0.068(3) Uani 1 1 d . . . . . C20 C 0.74796(13) 0.45462(8) 0.23467(12) 0.068(3) Uani 1 1 d . . . . . C36 C 0.72012(13) 0.45484(8) 0.20601(16) 0.076(3) Uani 1 1 d G . . . . H36 H 0.694609 0.454485 0.211436 0.091 Uiso 1 1 calc R . . . . C126 C 0.72959(15) 0.45559(8) 0.16940(14) 0.090(4) Uani 1 1 d G . . . . H126 H 0.710562 0.455740 0.149806 0.108 Uiso 1 1 calc R . . . . C1DA C 0.76692(16) 0.45611(8) 0.16145(9) 0.093(4) Uani 1 1 d G . . . . H1DA H 0.773395 0.456619 0.136430 0.112 Uiso 1 1 calc R . . . . C6NA C 0.79477(14) 0.45589(5) 0.19012(8) 0.061(3) Uani 1 1 d G . . . . C5KA C 0.78529(12) 0.45514(5) 0.22673(8) 0.065(3) Uani 1 1 d G . . . . N81 N 0.81313(14) 0.45492(7) 0.25539(8) 0.063(2) Uani 1 1 d G . . . . C42 C 0.85046(13) 0.45544(7) 0.24745(11) 0.059(2) Uani 1 1 d DG . . . . C2LA C 0.85994(13) 0.45618(8) 0.21084(13) 0.066(3) Uani 1 1 d G . . . . H2LA H 0.885445 0.456540 0.205408 0.079 Uiso 1 1 calc R . . . . C5IA C 0.83209(15) 0.45641(8) 0.18217(10) 0.077(3) Uani 1 1 d DG . . . . N21 N 0.7931(3) 0.42209(16) 0.6357(3) 0.120 Uiso 1 1 d D . . . . H21B H 0.800541 0.423432 0.612245 0.144 Uiso 1 1 calc GR . . . . H21C H 0.769961 0.416307 0.634766 0.144 Uiso 1 1 calc GR . . . . H21D H 0.809502 0.413999 0.649171 0.144 Uiso 1 1 calc GR . . . . C1GA C 0.98950(17) 0.19383(9) 0.33023(12) 0.084(3) Uani 1 1 d . . . . . C1HA C 1.02811(17) 0.19233(10) 0.33019(18) 0.093(4) Uani 1 1 d G . . . . H1HA H 1.042715 0.190401 0.352834 0.112 Uiso 1 1 calc R . . . . C356 C 1.04536(14) 0.19364(11) 0.2970(2) 0.113(5) Uani 1 1 d G . . . . H356 H 1.071756 0.192611 0.296977 0.135 Uiso 1 1 calc R . . . . C185 C 1.02400(14) 0.19646(11) 0.26387(18) 0.103(4) Uani 1 1 d G . . . . H185 H 1.035792 0.197356 0.241192 0.123 Uiso 1 1 calc R . . . . C81 C 0.98539(14) 0.19796(7) 0.26391(12) 0.080(3) Uani 1 1 d G . . . . C164 C 0.96813(14) 0.19665(6) 0.29709(9) 0.084(3) Uani 1 1 d G . . . . N41 N 0.92952(14) 0.19816(8) 0.29713(10) 0.071(2) Uani 1 1 d G . . . . C9EA C 0.90815(14) 0.20097(9) 0.26400(13) 0.074(3) Uani 1 1 d G . . . . C93 C 0.92541(17) 0.20229(10) 0.23082(10) 0.076(3) Uani 1 1 d G . . . . H93 H 0.910804 0.204213 0.208169 0.091 Uiso 1 1 calc R . . . . C8EA C 0.96402(17) 0.20078(10) 0.23077(10) 0.089(4) Uani 1 1 d DG . . . . C28 C 0.83838(17) 0.35554(8) 0.25974(14) 0.076(3) Uani 1 1 d . . . . . C239 C 0.8279(2) 0.35237(8) 0.22246(12) 0.078(3) Uani 1 1 d G . . . . H239 H 0.846406 0.351220 0.205024 0.094 Uiso 1 1 calc R . . . . C335 C 0.7903(3) 0.35087(8) 0.21070(11) 0.095(4) Uani 1 1 d G . . . . H335 H 0.783146 0.348697 0.185226 0.114 Uiso 1 1 calc R . . . . C381 C 0.7632(2) 0.35254(9) 0.23622(16) 0.106(4) Uani 1 1 d G . . . . H381 H 0.737541 0.351519 0.228181 0.127 Uiso 1 1 calc R . . . . C238 C 0.77371(14) 0.35572(6) 0.27349(14) 0.088(4) Uani 1 1 d G . . . . C3LA C 0.81129(13) 0.35722(5) 0.28526(11) 0.066(3) Uani 1 1 d G . . . . N137 N 0.82178(15) 0.36039(7) 0.32253(11) 0.069(2) Uani 1 1 d G . . . . C2JA C 0.7947(2) 0.36207(8) 0.34805(12) 0.074(3) Uani 1 1 d G . . . . C205 C 0.75711(18) 0.36057(9) 0.33629(18) 0.098(4) Uani 1 1 d G . . . . H205 H 0.738598 0.361717 0.353727 0.118 Uiso 1 1 calc R . . . . C3KA C 0.74662(13) 0.35740(10) 0.2990(2) 0.147(3) Uani 1 1 d DG . . . . C4AA C 0.96594(14) 0.30123(8) 0.30372(10) 0.0862(12) Uani 1 1 d . . . . . C4BA C 1.00229(13) 0.30143(9) 0.29274(14) 0.0862(12) Uani 1 1 d G . . . . H4BA H 1.022752 0.300741 0.310800 0.103 Uiso 1 1 calc R . . . . C225 C 1.00871(12) 0.30264(9) 0.25532(15) 0.0862(12) Uani 1 1 d G . . . . H225 H 1.033549 0.302778 0.247815 0.103 Uiso 1 1 calc R . . . . C254 C 0.97877(14) 0.30365(9) 0.22889(12) 0.0862(12) Uani 1 1 d G . . . . H254 H 0.983155 0.304473 0.203321 0.103 Uiso 1 1 calc R . . . . C84 C 0.94242(13) 0.30344(6) 0.23988(9) 0.0862(12) Uani 1 1 d G . . . . C187 C 0.93601(13) 0.30223(5) 0.27729(9) 0.0862(12) Uani 1 1 d G . . . . N124 N 0.89966(13) 0.30203(7) 0.28827(11) 0.063(2) Uani 1 1 d G . . . . C158 C 0.86972(12) 0.30304(8) 0.26184(14) 0.0862(12) Uani 1 1 d G . . . . C9FA C 0.87613(13) 0.30425(9) 0.22443(13) 0.0862(12) Uani 1 1 d G . . . . H9FA H 0.855675 0.304935 0.206367 0.103 Uiso 1 1 calc R . . . . C210 C 0.91248(15) 0.30445(8) 0.21345(10) 0.0862(12) Uani 1 1 d DG . . . . C32 C 0.9268(4) 0.6375(2) 0.2297(5) 0.120(2) Uani 1 1 d . . . . . H32 H 0.926411 0.629466 0.206159 0.144 Uiso 1 1 calc R . . . . C7LA C 0.82354(15) 0.20699(7) 0.31751(9) 0.067(3) Uani 1 1 d . . . . . C1LA C 0.78992(17) 0.20242(7) 0.29791(11) 0.089(4) Uani 1 1 d G . . . . H1LA H 0.789262 0.200144 0.271921 0.107 Uiso 1 1 calc R . . . . C8CA C 0.75725(14) 0.20119(8) 0.31632(15) 0.069(3) Uani 1 1 d G . . . . H8CA H 0.734271 0.198067 0.302915 0.083 Uiso 1 1 calc R . . . . C174 C 0.75821(11) 0.20452(8) 0.35434(15) 0.085(3) Uani 1 1 d G . . . . H174 H 0.735883 0.203679 0.366919 0.102 Uiso 1 1 calc R . . . . C136 C 0.79183(10) 0.20909(5) 0.37394(11) 0.070(3) Uani 1 1 d G . . . . C39 C 0.82450(11) 0.21033(5) 0.35553(9) 0.056(2) Uani 1 1 d G . . . . N53 N 0.85812(10) 0.21489(7) 0.37514(11) 0.067(2) Uani 1 1 d G . . . . C30 C 0.85908(13) 0.21823(7) 0.41316(11) 0.067(3) Uani 1 1 d G . . . . C1FA C 0.82642(16) 0.21699(8) 0.43157(9) 0.079(3) Uani 1 1 d G . . . . H1FA H 0.827072 0.219272 0.457556 0.095 Uiso 1 1 calc R . . . . C11 C 0.79279(13) 0.21243(8) 0.41196(11) 0.074(3) Uani 1 1 d DG . . . . C37 C 0.7559(4) 0.52028(14) 0.3953(3) 0.079(3) Uani 1 1 d . . . . . C3IA C 0.86500(16) 0.37918(8) 0.41756(12) 0.084(3) Uani 1 1 d . . . . . C123 C 0.85334(17) 0.37594(9) 0.45296(12) 0.110(5) Uani 1 1 d G . . . . H123 H 0.829328 0.370356 0.456054 0.132 Uiso 1 1 calc R . . . . C129 C 0.87683(16) 0.38086(10) 0.48384(11) 0.142(6) Uani 1 1 d G U . . . H12B H 0.868857 0.378646 0.508034 0.171 Uiso 1 1 calc R . . . . C325 C 0.91197(16) 0.38902(9) 0.47931(11) 0.116(5) Uani 1 1 d G U . . . H325 H 0.928014 0.392390 0.500418 0.139 Uiso 1 1 calc R . . . . C7GA C 0.92362(16) 0.39226(7) 0.44391(11) 0.095(4) Uani 1 1 d G U . . . C111 C 0.90014(16) 0.38734(6) 0.41304(11) 0.088(4) Uani 1 1 d G . . . . N106 N 0.91180(17) 0.39058(8) 0.37763(11) 0.089(3) Uani 1 1 d G . . . . C7HA C 0.94694(17) 0.39874(9) 0.37311(12) 0.096(4) Uani 1 1 d G . . . . C196 C 0.97042(17) 0.40367(10) 0.40398(12) 0.127(6) Uani 1 1 d G . . . . H196 H 0.994439 0.409248 0.400891 0.153 Uiso 1 1 calc R . . . . C221 C 0.95876(17) 0.40043(10) 0.43939(12) 0.125(6) Uani 1 1 d DG . . . . O45 O 0.6053(2) 0.78508(18) 0.5830(3) 0.130(3) Uani 1 1 d D . . . . C8LA C 0.6249(5) 0.65575(16) 0.3698(3) 0.093(4) Uani 1 1 d . . . . . C48 C 0.4634(4) 0.7024(2) 0.9526(4) 0.113(4) Uiso 1 1 d . . . . . H48 H 0.465072 0.717076 0.959996 0.135 Uiso 1 1 calc R . . . . C5NA C 0.6699(4) 0.55494(13) 0.3455(3) 0.075(3) Uani 1 1 d . . . . . C55 C 0.6024(4) 0.66439(14) 0.8764(3) 0.076(3) Uani 1 1 d . . . . . C9DA C 0.6531(3) 0.79137(12) 0.7164(3) 0.062(3) Uani 1 1 d . . . . . C3AA C 0.9788(4) 0.29550(14) 0.3708(3) 0.071(3) Uani 1 1 d . . . . . C50A C 0.6912(4) 0.39903(17) 0.8505(3) 0.082(3) Uani 1 1 d . . . . . C66 C 0.64965(12) 0.73961(7) 0.70991(12) 0.060(2) Uani 1 1 d . . . . . C103 C 0.65702(17) 0.74101(8) 0.67275(11) 0.074(3) Uani 1 1 d G . . . . H103 H 0.636986 0.741677 0.654212 0.089 Uiso 1 1 calc R . . . . C124 C 0.69370(19) 0.74143(8) 0.66272(9) 0.078(3) Uani 1 1 d G . . . . H124 H 0.698736 0.742393 0.637328 0.094 Uiso 1 1 calc R . . . . C220 C 0.72301(15) 0.74046(8) 0.68985(11) 0.079(3) Uani 1 1 d G . . . . H220 H 0.748078 0.740749 0.682993 0.095 Uiso 1 1 calc R . . . . C73 C 0.71564(12) 0.73906(6) 0.72700(10) 0.067(3) Uani 1 1 d G . . . . C57 C 0.67896(11) 0.73863(5) 0.73703(9) 0.061(2) Uani 1 1 d G . . . . N114 N 0.67158(13) 0.73723(7) 0.77419(10) 0.069(2) Uani 1 1 d G . . . . C69 C 0.70089(17) 0.73625(7) 0.80132(9) 0.067(3) Uani 1 1 d G . . . . C1AA C 0.73757(15) 0.73668(8) 0.79129(12) 0.075(3) Uani 1 1 d G . . . . H1AA H 0.757605 0.736010 0.809827 0.090 Uiso 1 1 calc R . . . . C100 C 0.74495(11) 0.73808(8) 0.75413(14) 0.071(3) Uani 1 1 d G . . . . C67 C 0.5320(5) 0.3588(3) 0.7314(5) 0.133(5) Uani 1 1 d . . . . . H67A H 0.532893 0.350877 0.754489 0.200 Uiso 1 1 calc GR . . . . H67B H 0.517755 0.351188 0.711822 0.200 Uiso 1 1 calc GR . . . . H67C H 0.519850 0.371958 0.735248 0.200 Uiso 1 1 calc GR . . . . C77 C 0.71450(15) 0.68399(7) 0.82196(10) 0.063(3) Uani 1 1 d . . . . . C5DA C 0.75220(15) 0.68902(8) 0.82461(14) 0.070(3) Uani 1 1 d G . . . . H5DA H 0.764811 0.691472 0.802787 0.084 Uiso 1 1 calc R . . . . C260 C 0.77144(13) 0.69046(8) 0.85920(17) 0.084(3) Uani 1 1 d G . . . . H260 H 0.797212 0.693904 0.861013 0.101 Uiso 1 1 calc R . . . . C7CA C 0.75299(13) 0.68688(8) 0.89113(14) 0.076(3) Uani 1 1 d G . . . . H7CA H 0.766144 0.687865 0.914770 0.092 Uiso 1 1 calc R . . . . C155 C 0.71529(13) 0.68185(5) 0.88848(9) 0.073(3) Uani 1 1 d G . . . . C59 C 0.69604(13) 0.68040(5) 0.85389(8) 0.072(3) Uani 1 1 d G . . . . N71 N 0.65834(13) 0.67537(7) 0.85123(11) 0.063(2) Uani 1 1 d G . . . . C56 C 0.63988(13) 0.67178(7) 0.88317(13) 0.063(2) Uani 1 1 d G . . . . C148 C 0.65913(16) 0.67323(8) 0.91775(11) 0.078(3) Uani 1 1 d G . . . . H14A H 0.646513 0.670776 0.939579 0.093 Uiso 1 1 calc R . . . . C101 C 0.69683(16) 0.67826(8) 0.92041(8) 0.065(2) Uani 1 1 d DG . . . . O83 O 1.0461(5) 0.3906(2) 0.2571(4) 0.205(7) Uani 1 1 d D . . . . C85 C 0.9562(4) 0.25029(15) 0.2878(3) 0.070(3) Uani 1 1 d . . . . . C9JA C 0.9027(4) 0.33280(15) 0.4242(3) 0.088(3) Uani 1 1 d . . . . . O1KA O 0.8561(5) 0.3526(3) 1.0196(4) 0.291(15) Uani 1 1 d D . . . . C61A C 0.83341(16) 0.44296(8) 0.78688(13) 0.071(3) Uani 1 1 d . . . . . C62A C 0.87022(15) 0.44479(9) 0.77770(18) 0.096(4) Uani 1 1 d G . . . . H62A H 0.889780 0.445627 0.796716 0.115 Uiso 1 1 calc R . . . . C63A C 0.87843(15) 0.44540(9) 0.7407(2) 0.102(5) Uani 1 1 d G . . . . H63A H 0.903596 0.446649 0.734431 0.123 Uiso 1 1 calc R . . . . C64A C 0.84982(17) 0.44417(9) 0.71288(16) 0.104(5) Uani 1 1 d G . . . . H64A H 0.855429 0.444585 0.687596 0.125 Uiso 1 1 calc R . . . . C65A C 0.81300(16) 0.44234(6) 0.72206(11) 0.076(3) Uani 1 1 d G . . . . C66A C 0.80479(14) 0.44173(5) 0.75906(11) 0.068(3) Uani 1 1 d G . . . . N14A N 0.76797(15) 0.43990(8) 0.76824(13) 0.076(2) Uani 1 1 d G . . . . C67A C 0.73936(15) 0.43867(8) 0.74042(17) 0.082(3) Uani 1 1 d G . . . . C68A C 0.74757(18) 0.43928(9) 0.70342(15) 0.086(3) Uani 1 1 d G . . . . H68A H 0.728011 0.438440 0.684406 0.103 Uiso 1 1 calc R . . . . C69A C 0.78439(19) 0.44111(9) 0.69424(11) 0.095(4) Uani 1 1 d DG . . . . O97 O 0.3875(3) 0.70243(16) 0.6963(3) 0.120 Uiso 1 1 d . . . . . C7AA C 0.6778(2) 0.23559(14) 0.2561(3) 0.130(2) Uani 1 1 d . . . . . C94 C 0.6623(3) 0.24208(13) 0.2218(3) 0.130(2) Uani 1 1 d G . . . . H94 H 0.672531 0.253516 0.209922 0.156 Uiso 1 1 calc R . . . . C353 C 0.6317(3) 0.23185(15) 0.2050(3) 0.130(2) Uani 1 1 d G . . . . H353 H 0.621079 0.236289 0.181553 0.156 Uiso 1 1 calc R . . . . C449 C 0.6167(2) 0.21512(14) 0.2224(3) 0.130(2) Uani 1 1 d G . . . . H449 H 0.595776 0.208129 0.210872 0.156 Uiso 1 1 calc R . . . . C3NA C 0.6322(3) 0.20863(13) 0.2567(3) 0.130(2) Uani 1 1 d G . . . . H3NA H 0.621924 0.197197 0.268559 0.156 Uiso 1 1 calc R . . . . C511 C 0.6628(3) 0.21886(15) 0.2735(3) 0.130(2) Uani 1 1 d G . . . . H511 H 0.673377 0.214424 0.296928 0.156 Uiso 1 1 calc R . . . . C3BA C 1.0275(5) 0.2844(2) 0.5492(3) 0.127(5) Uani 1 1 d D . . . . H3BA H 1.054792 0.287470 0.552783 0.152 Uiso 1 1 calc R . . . . C8DA C 0.91588(15) 0.40336(8) 0.26837(15) 0.080(3) Uani 1 1 d . . . . . C5CA C 0.94424(16) 0.40205(9) 0.2442(2) 0.094(4) Uani 1 1 d G . . . . H5CA H 0.969567 0.401517 0.253616 0.113 Uiso 1 1 calc R . . . . C282 C 0.9355(2) 0.40150(9) 0.2061(2) 0.106(5) Uani 1 1 d G . . . . H282 H 0.954913 0.400604 0.189574 0.127 Uiso 1 1 calc R . . . . C6CA C 0.8985(2) 0.40228(9) 0.19228(13) 0.104(4) Uani 1 1 d G . . . . H6CA H 0.892524 0.401910 0.166284 0.125 Uiso 1 1 calc R . . . . C246 C 0.87012(18) 0.40360(6) 0.21649(10) 0.081(3) Uani 1 1 d G . . . . C132 C 0.87882(15) 0.40414(5) 0.25453(10) 0.077(3) Uani 1 1 d G . . . . N136 N 0.85047(16) 0.40546(7) 0.27874(10) 0.069(2) Uani 1 1 d G . . . . C0NA C 0.81340(15) 0.40623(7) 0.26491(15) 0.067(3) Uani 1 1 d G . . . . C269 C 0.80470(17) 0.40569(8) 0.22687(16) 0.095(4) Uani 1 1 d G . . . . H269 H 0.779370 0.406221 0.217412 0.115 Uiso 1 1 calc R . . . . C236 C 0.8331(2) 0.40437(8) 0.20266(11) 0.086(4) Uani 1 1 d DG . . . . C0FA C 0.81694(12) 0.50653(7) 0.23887(9) 0.057(2) Uani 1 1 d . . . . . C9KA C 0.82605(13) 0.51197(8) 0.20344(10) 0.071(3) Uani 1 1 d G . . . . H9KA H 0.806932 0.513471 0.184132 0.085 Uiso 1 1 calc R . . . . C313 C 0.86313(14) 0.51520(9) 0.19625(10) 0.094(4) Uani 1 1 d G . . . . H313 H 0.869358 0.518911 0.172037 0.112 Uiso 1 1 calc R . . . . C6LA C 0.89111(13) 0.51300(9) 0.22450(9) 0.080(3) Uani 1 1 d G . . . . H6LA H 0.916450 0.515204 0.219590 0.097 Uiso 1 1 calc R . . . . C190 C 0.88200(12) 0.50756(6) 0.25993(9) 0.083(3) Uani 1 1 d G . . . . C145 C 0.84491(12) 0.50433(5) 0.26712(9) 0.066(3) Uani 1 1 d G . . . . N50 N 0.83580(12) 0.49890(7) 0.30255(9) 0.068(2) Uani 1 1 d G . . . . C178 C 0.86378(12) 0.49669(7) 0.33080(9) 0.066(3) Uani 1 1 d G . . . . C1CA C 0.90086(12) 0.49993(9) 0.32361(10) 0.082(3) Uani 1 1 d G . . . . H1CB H 0.919976 0.498421 0.342920 0.099 Uiso 1 1 calc R . . . . C278 C 0.90997(12) 0.50536(9) 0.28818(9) 0.082(3) Uani 1 1 d DG . . . . C0LA C 0.8693(3) 0.20386(13) 0.2685(3) 0.063(2) Uani 1 1 d . . . . . C125 C 0.9559(2) 0.34458(10) 0.38798(14) 0.094(4) Uani 1 1 d . . . . . C6IA C 0.9849(3) 0.34514(11) 0.41546(16) 0.101(4) Uani 1 1 d G . . . . H6IA H 0.980072 0.342433 0.440501 0.122 Uiso 1 1 calc R . . . . C458 C 1.0209(2) 0.34964(12) 0.4063(2) 0.151(8) Uani 1 1 d G . . . . H458 H 1.040783 0.350023 0.425072 0.181 Uiso 1 1 calc R . . . . C242 C 1.02799(16) 0.35360(12) 0.3697(3) 0.148(8) Uani 1 1 d G . . . . H242 H 1.052641 0.356682 0.363389 0.178 Uiso 1 1 calc R . . . . C259 C 0.99897(14) 0.35305(8) 0.3422(2) 0.115(5) Uani 1 1 d G . . . . C232 C 0.96291(14) 0.34854(6) 0.35134(14) 0.082(3) Uani 1 1 d G . . . . N170 N 0.93389(14) 0.34799(8) 0.32387(14) 0.070(2) Uani 1 1 d G . . . . C6EA C 0.9409(2) 0.35194(9) 0.28722(14) 0.081(3) Uani 1 1 d G . . . . C248 C 0.9770(2) 0.35645(11) 0.27806(17) 0.108(4) Uani 1 1 d G . . . . H248 H 0.981809 0.359152 0.253016 0.129 Uiso 1 1 calc R . . . . C250 C 1.00602(17) 0.35700(12) 0.3055(2) 0.188(7) Uani 1 1 d DG . . . . C6GA C 0.5806(3) 0.74061(14) 0.7044(3) 0.071(3) Uani 1 1 d . . . . . C1C C 0.6387(4) 0.54138(14) 0.7613(3) 0.071(3) Uani 1 1 d . . . . . C8AA C 0.5939(4) 0.3739(2) 0.7458(4) 0.108(4) Uani 1 1 d . . . . . H8AA H 0.598211 0.366261 0.769321 0.130 Uiso 1 1 calc R . . . . H8AB H 0.581456 0.386973 0.751191 0.130 Uiso 1 1 calc R . . . . C7KA C 0.55773(19) 0.65068(8) 0.82498(13) 0.073(3) Uani 1 1 d . . . . . C326 C 0.5241(2) 0.65011(10) 0.84192(18) 0.095(4) Uani 1 1 d G . . . . H326 H 0.523474 0.653636 0.867353 0.114 Uiso 1 1 calc R . . . . C446 C 0.49151(18) 0.64439(11) 0.8216(2) 0.120(5) Uani 1 1 d G . . . . H446 H 0.468551 0.644007 0.833215 0.144 Uiso 1 1 calc R . . . . C345 C 0.49248(16) 0.63924(10) 0.7844(2) 0.141(7) Uani 1 1 d G . . . . H345 H 0.470178 0.635327 0.770565 0.169 Uiso 1 1 calc R . . . . C365 C 0.52607(16) 0.63980(7) 0.76749(17) 0.101(4) Uani 1 1 d G . . . . C6MA C 0.55869(15) 0.64552(5) 0.78777(13) 0.088(4) Uani 1 1 d G . . . . N67 N 0.59229(17) 0.64608(8) 0.77083(14) 0.083(3) Uani 1 1 d G . . . . C4KA C 0.5933(2) 0.64093(9) 0.73362(15) 0.095(4) Uani 1 1 d G . . . . C351 C 0.5606(3) 0.63521(10) 0.71334(13) 0.123(6) Uani 1 1 d G . . . . H351 H 0.561290 0.631683 0.687903 0.147 Uiso 1 1 calc R . . . . C0IA C 0.5270(2) 0.63464(10) 0.73027(17) 0.123(6) Uani 1 1 d DG . . . . O4DA O 1.0420(6) 0.3775(2) 0.1991(5) 0.228(10) Uani 1 1 d D . . . . C8HA C 0.67515(13) 0.55219(7) 0.27574(10) 0.072(3) Uani 1 1 d . . . . . C17 C 0.63805(13) 0.54989(8) 0.26273(14) 0.079(3) Uani 1 1 d G . . . . H17 H 0.619088 0.549027 0.279736 0.094 Uiso 1 1 calc R . . . . C1KA C 0.62871(12) 0.54886(8) 0.22483(15) 0.080(3) Uani 1 1 d G . . . . H1KA H 0.603351 0.547290 0.215934 0.096 Uiso 1 1 calc R . . . . C7EA C 0.65646(14) 0.55012(8) 0.19994(11) 0.083(3) Uani 1 1 d G . . . . H7EA H 0.650066 0.549419 0.174036 0.100 Uiso 1 1 calc R . . . . C72 C 0.69355(13) 0.55242(5) 0.21295(8) 0.061(2) Uani 1 1 d G . . . . C128 C 0.70290(12) 0.55345(5) 0.25085(8) 0.066(3) Uani 1 1 d G . . . . N69 N 0.74000(12) 0.55575(6) 0.26386(10) 0.063(2) Uani 1 1 d G . . . . C5BA C 0.76775(12) 0.55701(7) 0.23897(13) 0.070(3) Uani 1 1 d G . . . . C26 C 0.75840(14) 0.55598(8) 0.20107(12) 0.066(3) Uani 1 1 d G . . . . H26 H 0.777368 0.556844 0.184064 0.079 Uiso 1 1 calc R . . . . C6DA C 0.72130(15) 0.55368(7) 0.18806(9) 0.069(3) Uani 1 1 d DG . . . . C9CA C 0.9069(4) 0.44466(13) 0.3990(3) 0.081(3) Uani 1 1 d . . . . . C151 C 0.7398(4) 0.62448(18) 0.4170(3) 0.088(3) Uani 1 1 d . . . . . C0DA C 0.6379(4) 0.53393(17) 0.6221(3) 0.0995(13) Uani 1 1 d D . . . . H0DA H 0.623330 0.544633 0.634045 0.119 Uiso 1 1 calc R . . . . H0DB H 0.627818 0.520405 0.628588 0.119 Uiso 1 1 calc R . . . . C5MA C 0.5709(5) 0.3623(4) 0.7203(6) 0.153(7) Uani 1 1 d . . . . . H5MA H 0.568082 0.370761 0.697196 0.183 Uiso 1 1 calc R . . . . C1D C 0.76853(17) 0.53932(9) 0.73783(12) 0.0995(13) Uani 1 1 d . . . . . C112 C 0.79690(16) 0.53882(10) 0.71355(17) 0.0995(13) Uani 1 1 d G . . . . H112 H 0.822255 0.539410 0.722907 0.119 Uiso 1 1 calc R . . . . C113 C 0.78817(18) 0.53747(10) 0.67558(16) 0.0995(13) Uani 1 1 d G . . . . H113 H 0.807561 0.537129 0.658985 0.119 Uiso 1 1 calc R . . . . C114 C 0.75107(18) 0.53661(9) 0.66189(11) 0.0995(13) Uani 1 1 d G . . . . H114 H 0.745105 0.535682 0.635942 0.119 Uiso 1 1 calc R . . . . C115 C 0.72270(17) 0.53710(6) 0.68618(9) 0.0995(13) Uani 1 1 d G . . . . C6 C 0.73142(16) 0.53846(5) 0.72415(9) 0.0995(13) Uani 1 1 d G . . . . N24A N 0.70305(18) 0.53895(8) 0.74843(10) 0.087(3) Uani 1 1 d G . . . . C117 C 0.66595(17) 0.53809(9) 0.73474(15) 0.0995(13) Uani 1 1 d G . . . . C118 C 0.65722(16) 0.53674(10) 0.69677(16) 0.0995(13) Uani 1 1 d G . . . . H11B H 0.631868 0.536148 0.687417 0.119 Uiso 1 1 calc R . . . . C1F C 0.68560(17) 0.53624(9) 0.67249(12) 0.0995(13) Uani 1 1 d DG . . . . C21A C 0.71088(19) 0.34054(9) 0.80335(15) 0.082(3) Uani 1 1 d . . . . . C22A C 0.6788(2) 0.33276(11) 0.78482(17) 0.110(4) Uani 1 1 d G . . . . H22C H 0.678841 0.329188 0.759358 0.131 Uiso 1 1 calc R . . . . C23A C 0.6465(2) 0.33019(12) 0.8035(2) 0.117(5) Uani 1 1 d G . . . . H23B H 0.624598 0.324872 0.790880 0.141 Uiso 1 1 calc R . . . . C24A C 0.64644(15) 0.33541(12) 0.8408(2) 0.116(4) Uani 1 1 d G . . . . H24D H 0.624419 0.333662 0.853598 0.139 Uiso 1 1 calc R . . . . C25A C 0.67856(13) 0.34320(9) 0.85933(16) 0.098(4) Uani 1 1 d G . . . . C26A C 0.71078(13) 0.34576(6) 0.84061(14) 0.091(4) Uani 1 1 d G . . . . N6A N 0.74289(13) 0.35355(9) 0.85914(17) 0.089(3) Uani 1 1 d G . . . . C27A C 0.74279(18) 0.35877(11) 0.89639(17) 0.113(5) Uani 1 1 d G . . . . C28A C 0.7106(2) 0.35620(12) 0.91512(15) 0.130(6) Uani 1 1 d G . . . . H28C H 0.710496 0.359773 0.940582 0.157 Uiso 1 1 calc R . . . . C29A C 0.67845(19) 0.34842(13) 0.89659(17) 0.123(5) Uani 1 1 d DG . . . . C183 C 0.8069(4) 0.55747(12) 0.2554(3) 0.064(3) Uani 1 1 d . . . . . C184 C 0.6749(4) 0.60286(13) 0.2663(3) 0.065(3) Uani 1 1 d . . . . . C191 C 0.52115(17) 0.79547(8) 0.72895(16) 0.090(3) Uani 1 1 d . . . . . C291 C 0.48451(16) 0.79514(10) 0.7138(2) 0.122(5) Uani 1 1 d G . . . . H291 H 0.464452 0.796658 0.729415 0.146 Uiso 1 1 calc R . . . . C266 C 0.47722(16) 0.79258(11) 0.6758(2) 0.110(5) Uani 1 1 d G . . . . H266 H 0.452179 0.792352 0.665497 0.132 Uiso 1 1 calc R . . . . C175 C 0.50657(18) 0.79035(9) 0.65302(17) 0.117(5) Uani 1 1 d G . . . . H175 H 0.501588 0.788603 0.627067 0.140 Uiso 1 1 calc R . . . . C186 C 0.54321(17) 0.79068(6) 0.66816(12) 0.079(3) Uani 1 1 d G . . . . C2DA C 0.55050(15) 0.79324(5) 0.70613(12) 0.076(3) Uani 1 1 d G . . . . N132 N 0.58714(16) 0.79357(6) 0.72127(11) 0.066(2) Uani 1 1 d G . . . . C235 C 0.61649(15) 0.79134(8) 0.69844(14) 0.078(3) Uani 1 1 d G . . . . C9GA C 0.60920(18) 0.78879(8) 0.66047(14) 0.084(3) Uani 1 1 d G . . . . H9GA H 0.629263 0.787264 0.644870 0.100 Uiso 1 1 calc R . . . . C253 C 0.57256(19) 0.78845(7) 0.64533(11) 0.104(5) Uani 1 1 d DG . . . . C41A C 0.76052(14) 0.38949(8) 0.74292(17) 0.068(3) Uani 1 1 d . . . . . C42A C 0.7626(2) 0.38578(9) 0.70526(18) 0.094(4) Uani 1 1 d G . . . . H42D H 0.786063 0.385971 0.694684 0.113 Uiso 1 1 calc R . . . . C43A C 0.7302(2) 0.38181(9) 0.68308(13) 0.107(4) Uani 1 1 d G . . . . H43F H 0.731614 0.379275 0.657336 0.128 Uiso 1 1 calc R . . . . C44A C 0.6958(2) 0.38153(9) 0.69855(12) 0.099(4) Uani 1 1 d G . . . . H44C H 0.673728 0.378815 0.683388 0.119 Uiso 1 1 calc R . . . . C45A C 0.69379(14) 0.38524(6) 0.73621(12) 0.078(3) Uani 1 1 d G . . . . C46A C 0.72614(13) 0.38922(5) 0.75840(12) 0.078(3) Uani 1 1 d G . . . . N10A N 0.72410(15) 0.39292(8) 0.79606(12) 0.079(2) Uani 1 1 d G . . . . C47A C 0.68971(18) 0.39265(9) 0.81153(13) 0.077(3) Uani 1 1 d G . . . . C48A C 0.65737(15) 0.38867(9) 0.78935(19) 0.090(3) Uani 1 1 d G . . . . H48A H 0.633867 0.388483 0.799926 0.108 Uiso 1 1 calc R . . . . C49A C 0.65941(13) 0.38497(9) 0.75169(18) 0.102(4) Uani 1 1 d DG . . . . C195 C 0.5016(5) 0.6177(4) 0.6731(6) 0.180 Uiso 1 1 d D . . . . H19A H 0.517552 0.605492 0.677732 0.216 Uiso 1 1 calc R . . . . H19B H 0.514127 0.626972 0.656285 0.216 Uiso 1 1 calc R . . . . C198 C 0.5707(6) 0.59200(17) 0.7730(4) 0.098(4) Uani 1 1 d . . . . . O200 O 0.9166(3) 0.45221(18) 0.0879(3) 0.136(3) Uiso 1 1 d D . . . . C201 C 0.70129(14) 0.50701(8) 0.35352(11) 0.0818(10) Uani 1 1 d . . . . . C230 C 0.67325(18) 0.50413(9) 0.37767(10) 0.0818(10) Uani 1 1 d G . . . . H230 H 0.678375 0.506131 0.403537 0.098 Uiso 1 1 calc R . . . . C314 C 0.63770(16) 0.49833(9) 0.36396(14) 0.0818(10) Uani 1 1 d G . . . . H314 H 0.618533 0.496357 0.380465 0.098 Uiso 1 1 calc R . . . . C53 C 0.63019(12) 0.49540(8) 0.32611(14) 0.0818(10) Uani 1 1 d G . . . . H53 H 0.605899 0.491433 0.316740 0.098 Uiso 1 1 calc R . . . . C322 C 0.65824(11) 0.49828(6) 0.30196(11) 0.0818(10) Uani 1 1 d G . . . . C214 C 0.69378(11) 0.50409(5) 0.31566(10) 0.0818(10) Uani 1 1 d G . . . . N97 N 0.72183(11) 0.50697(8) 0.29152(13) 0.0631(19) Uani 1 1 d G . . . . C5JA C 0.71433(15) 0.50404(8) 0.25366(12) 0.0818(10) Uani 1 1 d G . . . . C263 C 0.67878(17) 0.49824(9) 0.23996(10) 0.0818(10) Uani 1 1 d G . . . . H263 H 0.673651 0.496239 0.214084 0.098 Uiso 1 1 calc R . . . . C197 C 0.65073(13) 0.49536(8) 0.26410(12) 0.0818(10) Uani 1 1 d DG . . . . C90A C 0.7682(4) 0.48969(15) 0.7370(4) 0.080(3) Uani 1 1 d . . . . . N208 N 0.6678(4) 0.5384(2) 0.4886(5) 0.160(5) Uiso 1 1 d D . . . . H20C H 0.645222 0.538555 0.475489 0.192 Uiso 1 1 calc GR . . . . H20D H 0.664368 0.536308 0.513024 0.192 Uiso 1 1 calc GR . . . . H20E H 0.682056 0.528168 0.480094 0.192 Uiso 1 1 calc GR . . . . C209 C 0.8206(4) 0.7416(3) 0.7880(5) 0.136(2) Uani 1 1 d . . . . . H20A H 0.810553 0.752003 0.804641 0.163 Uiso 1 1 calc R . . . . H20B H 0.821123 0.728191 0.800665 0.163 Uiso 1 1 calc R . . . . C211 C 0.67841(18) 0.61062(11) 0.39783(16) 0.1167(12) Uani 1 1 d . . . . . C8GA C 0.6627(2) 0.60868(12) 0.43173(14) 0.1167(12) Uani 1 1 d G . . . . H8GA H 0.677014 0.611859 0.454046 0.140 Uiso 1 1 calc R . . . . C401 C 0.6260(2) 0.60210(12) 0.43296(16) 0.1167(12) Uani 1 1 d G . . . . H401 H 0.615224 0.600779 0.456132 0.140 Uiso 1 1 calc R . . . . C312 C 0.60500(19) 0.59745(12) 0.40031(18) 0.1167(12) Uani 1 1 d G . . . . H312 H 0.579917 0.592956 0.401153 0.140 Uiso 1 1 calc R . . . . C14 C 0.62073(15) 0.59939(8) 0.36641(16) 0.1167(12) Uani 1 1 d G . . . . C47 C 0.65744(14) 0.60597(7) 0.36517(14) 0.1167(12) Uani 1 1 d G . . . . N1 N 0.67317(16) 0.60790(9) 0.33127(16) 0.071(2) Uani 1 1 d G . . . . C0AA C 0.6522(2) 0.60326(10) 0.29861(14) 0.1167(12) Uani 1 1 d G . . . . C71 C 0.6155(2) 0.59668(12) 0.29985(16) 0.1167(12) Uani 1 1 d G . . . . H71 H 0.601161 0.593501 0.277531 0.140 Uiso 1 1 calc R . . . . C247 C 0.59976(16) 0.59474(12) 0.33375(19) 0.1167(12) Uani 1 1 d G . . . . C212 C 0.63113(17) 0.61517(9) 0.88858(16) 0.075(3) Uani 1 1 d . . . . . C228 C 0.6316(2) 0.61899(11) 0.92642(16) 0.106(4) Uani 1 1 d G . . . . H228 H 0.653599 0.624010 0.939372 0.127 Uiso 1 1 calc R . . . . C408 C 0.5997(3) 0.61547(12) 0.94532(13) 0.131(6) Uani 1 1 d G . . . . H408 H 0.600030 0.618079 0.971182 0.157 Uiso 1 1 calc R . . . . C475 C 0.5675(2) 0.60812(12) 0.92637(16) 0.115(4) Uani 1 1 d G . . . . H475 H 0.545744 0.605712 0.939288 0.138 Uiso 1 1 calc R . . . . C432 C 0.56707(18) 0.60430(8) 0.88853(16) 0.109(4) Uani 1 1 d G . . . . C206 C 0.59889(16) 0.60782(6) 0.86964(12) 0.090(3) Uani 1 1 d G . . . . N176 N 0.59846(19) 0.60400(8) 0.83180(12) 0.086(3) Uani 1 1 d G . . . . C227 C 0.5662(2) 0.59665(9) 0.81285(16) 0.096(4) Uani 1 1 d G . . . . C376 C 0.5344(2) 0.59313(11) 0.8317(2) 0.120(5) Uani 1 1 d G . . . . H376 H 0.512355 0.588105 0.818795 0.145 Uiso 1 1 calc R . . . . C520 C 0.53482(17) 0.59695(12) 0.8696(2) 0.135(6) Uani 1 1 d DG . . . . C1E C 0.71548(16) 0.52136(9) 0.88999(17) 0.097(4) Uani 1 1 d . . . . . C102 C 0.7054(2) 0.51917(10) 0.92622(19) 0.106(5) Uani 1 1 d G . . . . H102 H 0.681506 0.513915 0.930854 0.127 Uiso 1 1 calc R . . . . C1N C 0.7303(3) 0.52467(10) 0.95567(14) 0.114(5) Uani 1 1 d G . . . . H1N H 0.723429 0.523172 0.980425 0.137 Uiso 1 1 calc R . . . . C104 C 0.7653(2) 0.53236(10) 0.94888(11) 0.102(4) Uani 1 1 d G . . . . H104 H 0.782307 0.536115 0.969009 0.123 Uiso 1 1 calc R . . . . C1B C 0.77536(17) 0.53455(7) 0.91266(11) 0.088(3) Uani 1 1 d G . . . . C1I C 0.75046(15) 0.52905(6) 0.88321(11) 0.079(3) Uani 1 1 d G . . . . N22A N 0.76053(18) 0.53124(8) 0.84698(11) 0.083(3) Uani 1 1 d G . . . . C1J C 0.79550(19) 0.53893(9) 0.84020(15) 0.090(4) Uani 1 1 d G . . . . C1L C 0.82040(17) 0.54442(10) 0.8696(2) 0.100(4) Uani 1 1 d G . . . . H1L H 0.844307 0.549679 0.865008 0.120 Uiso 1 1 calc R . . . . C1M C 0.81033(17) 0.54223(10) 0.90587(18) 0.119(5) Uani 1 1 d DG . . . . C218 C 0.79369(17) 0.65466(8) 0.31202(11) 0.069(3) Uani 1 1 d . . . . . C252 C 0.8239(2) 0.66306(9) 0.29524(14) 0.079(3) Uani 1 1 d G . . . . H252 H 0.820998 0.667466 0.270175 0.094 Uiso 1 1 calc R . . . . C372 C 0.85819(18) 0.66500(10) 0.3151(2) 0.113(4) Uani 1 1 d G . . . . H372 H 0.878802 0.670733 0.303674 0.136 Uiso 1 1 calc R . . . . C257 C 0.86237(14) 0.65854(10) 0.3518(2) 0.087(3) Uani 1 1 d G . . . . H257 H 0.885833 0.659869 0.365415 0.105 Uiso 1 1 calc R . . . . C70 C 0.83221(13) 0.65015(7) 0.36859(14) 0.104(5) Uani 1 1 d G . . . . C7 C 0.79787(13) 0.64821(5) 0.34869(11) 0.077(3) Uani 1 1 d G . . . . N32 N 0.76771(14) 0.63981(7) 0.36547(14) 0.070(2) Uani 1 1 d G . . . . C5FA C 0.77188(19) 0.63336(8) 0.40214(14) 0.097(4) Uani 1 1 d G . . . . C35 C 0.8062(2) 0.63530(9) 0.42204(12) 0.088(4) Uani 1 1 d G . . . . H35 H 0.809074 0.630891 0.447109 0.105 Uiso 1 1 calc R . . . . C396 C 0.83638(18) 0.64370(9) 0.40527(14) 0.107(4) Uani 1 1 d DG . . . . C219 C 0.78639(16) 0.41633(8) 0.36137(14) 0.083(3) Uani 1 1 d . . . . . C294 C 0.75132(15) 0.40940(8) 0.3697(2) 0.095(4) Uani 1 1 d G . . . . H294 H 0.733760 0.405230 0.350283 0.114 Uiso 1 1 calc R . . . . C265 C 0.74196(16) 0.40857(9) 0.4063(2) 0.129(7) Uani 1 1 d G . . . . H265 H 0.717995 0.403836 0.411963 0.154 Uiso 1 1 calc R . . . . C467 C 0.76766(18) 0.41468(9) 0.43465(18) 0.110(5) Uani 1 1 d G . . . . H467 H 0.761259 0.414111 0.459690 0.132 Uiso 1 1 calc R . . . . C330 C 0.80273(17) 0.42161(6) 0.42636(12) 0.092(4) Uani 1 1 d G . . . . C4JA C 0.81209(14) 0.42244(5) 0.38972(10) 0.072(3) Uani 1 1 d G . . . . N151 N 0.84715(15) 0.42937(7) 0.38143(10) 0.073(2) Uani 1 1 d G . . . . C152 C 0.87286(16) 0.43547(8) 0.40978(14) 0.075(3) Uani 1 1 d G . . . . C8JA C 0.8635(2) 0.43464(9) 0.44642(12) 0.095(4) Uani 1 1 d G . . . . H8JA H 0.881057 0.438813 0.465794 0.113 Uiso 1 1 calc R . . . . C318 C 0.8284(2) 0.42771(9) 0.45471(10) 0.112(5) Uani 1 1 d DG . . . . C223 C 0.6858(5) 0.5572(3) 0.4843(5) 0.148(6) Uiso 1 1 d D . . . . H22A H 0.706529 0.558576 0.503640 0.177 Uiso 1 1 calc R . . . . H22B H 0.667908 0.568466 0.487657 0.177 Uiso 1 1 calc R . . . . C237 C 0.8092(5) 0.36741(15) 0.3866(3) 0.081(3) Uani 1 1 d . . . . . C240 C 0.7760(5) 0.69859(17) 0.3582(4) 0.090(4) Uani 1 1 d . . . . . C241 C 0.9496(4) 0.40251(16) 0.3319(4) 0.087(3) Uani 1 1 d . . . . . C243 C 0.5339(3) 0.81168(15) 0.8297(3) 0.082(3) Uani 1 1 d . . . . . H24A H 0.560229 0.808190 0.827911 0.123 Uiso 1 1 calc GR . . . . H24B H 0.523965 0.804039 0.850183 0.123 Uiso 1 1 calc GR . . . . H24C H 0.531551 0.826372 0.834288 0.123 Uiso 1 1 calc GR . . . . C255 C 0.7865(4) 0.40884(13) 0.2927(3) 0.067(3) Uani 1 1 d . . . . . C258 C 0.9493(4) 0.17869(15) 0.4222(3) 0.078(3) Uani 1 1 d . . . . . H25A H 0.945161 0.190068 0.439064 0.117 Uiso 1 1 calc GR . . . . H25B H 0.956522 0.166477 0.436685 0.117 Uiso 1 1 calc GR . . . . H25C H 0.926313 0.175930 0.406868 0.117 Uiso 1 1 calc GR . . . . C1G C 0.6610(4) 0.50582(18) 0.8549(3) 0.083(3) Uani 1 1 d . . . . . C267 C 0.7013(4) 0.68769(14) 0.7532(3) 0.073(3) Uani 1 1 d . . . . . C20A C 0.7515(4) 0.33917(15) 0.7516(5) 0.087(4) Uani 1 1 d . . . . . C275 C 0.4260(7) 0.6980(4) 0.9493(7) 0.193(9) Uiso 1 1 d . . . . . H27A H 0.421468 0.686613 0.931970 0.289 Uiso 1 1 calc GR . . . . H27B H 0.412180 0.710063 0.939922 0.289 Uiso 1 1 calc GR . . . . H27C H 0.417622 0.694230 0.973594 0.289 Uiso 1 1 calc GR . . . . C81A C 0.8116(2) 0.48839(8) 0.86582(14) 0.088(4) Uani 1 1 d . . . . . C82A C 0.8394(2) 0.49132(9) 0.89404(13) 0.095(4) Uani 1 1 d G . . . . H82A H 0.833896 0.489531 0.919170 0.114 Uiso 1 1 calc R . . . . C83A C 0.8752(2) 0.49686(10) 0.88550(18) 0.094(3) Uani 1 1 d G . . . . H83A H 0.894142 0.498859 0.904791 0.113 Uiso 1 1 calc R . . . . C84A C 0.88320(16) 0.49947(9) 0.8487(2) 0.105(4) Uani 1 1 d G . . . . H84A H 0.907660 0.503258 0.842897 0.126 Uiso 1 1 calc R . . . . C85A C 0.85544(14) 0.49654(6) 0.82051(16) 0.094(4) Uani 1 1 d G . . . . C86A C 0.81965(14) 0.49100(5) 0.82905(13) 0.086(4) Uani 1 1 d G . . . . N18A N 0.79190(14) 0.48807(7) 0.80083(15) 0.076(2) Uani 1 1 d G . . . . C87A C 0.79992(19) 0.49069(8) 0.76406(14) 0.090(4) Uani 1 1 d G . . . . C88A C 0.8357(2) 0.49623(9) 0.75552(14) 0.087(4) Uani 1 1 d G . . . . H88A H 0.841199 0.498013 0.730392 0.104 Uiso 1 1 calc R . . . . C89A C 0.86347(17) 0.49916(9) 0.78374(17) 0.095(4) Uani 1 1 d DG . . . . C279 C 1.0131(4) 0.2906(2) 0.5101(3) 0.104(4) Uani 1 1 d D . . . . H27D H 1.016392 0.305512 0.506550 0.125 Uiso 1 1 calc R . . . . H27E H 1.027161 0.283334 0.491531 0.125 Uiso 1 1 calc R . . . . C286 C 0.6477(4) 0.6878(2) 0.6210(3) 0.116(4) Uiso 1 1 d D . . . . H28A H 0.623748 0.684956 0.606708 0.139 Uiso 1 1 calc R . . A . H28B H 0.654919 0.701971 0.615455 0.139 Uiso 1 1 calc R . . A . C71A C 0.66940(19) 0.44586(10) 0.81209(16) 0.128(2) Uani 1 1 d . . . . . C72A C 0.6338(2) 0.43868(12) 0.80152(19) 0.128(2) Uani 1 1 d G . . . . H72A H 0.628022 0.434244 0.776772 0.154 Uiso 1 1 calc R . . . . C73A C 0.60670(17) 0.43800(12) 0.8271(2) 0.128(2) Uani 1 1 d G . . . . H73A H 0.582375 0.433094 0.819917 0.154 Uiso 1 1 calc R . . . . C74A C 0.61516(16) 0.44449(11) 0.8633(2) 0.128(2) Uani 1 1 d G . . . . H74A H 0.596632 0.444027 0.880864 0.154 Uiso 1 1 calc R . . . . C75A C 0.65075(15) 0.45167(8) 0.87392(17) 0.128(2) Uani 1 1 d G . . . . C76A C 0.67787(15) 0.45235(7) 0.84829(16) 0.128(2) Uani 1 1 d G . . . . N16A N 0.71345(15) 0.45953(9) 0.85887(18) 0.082(3) Uani 1 1 d G . . . . C77A C 0.72192(17) 0.46603(10) 0.89507(19) 0.128(2) Uani 1 1 d G . . . . C78A C 0.6948(2) 0.46534(12) 0.92070(17) 0.128(2) Uani 1 1 d G . . . . H78A H 0.700595 0.469782 0.945443 0.154 Uiso 1 1 calc R . . . . C79A C 0.6592(2) 0.45817(11) 0.91013(17) 0.128(2) Uani 1 1 d DG . . . . C290 C 0.7163(3) 0.6816(2) 0.9600(2) 0.108(4) Uiso 1 1 d D . . . . H29A H 0.741732 0.675822 0.960082 0.130 Uiso 1 1 calc R . . . . H29B H 0.719006 0.696535 0.963902 0.130 Uiso 1 1 calc R . . . . C1A C 0.7776(3) 0.31103(12) 0.90962(16) 0.135(7) Uani 1 1 d . . . . . C2A C 0.7563(3) 0.30682(15) 0.93942(17) 0.189(11) Uani 1 1 d G . . . . H2A H 0.732452 0.300670 0.935288 0.227 Uiso 1 1 calc R . . . . C3A C 0.7700(3) 0.31161(16) 0.97526(16) 0.26(2) Uani 1 1 d G . . . . H3AB H 0.755509 0.308730 0.995624 0.317 Uiso 1 1 calc R . . . . C4A C 0.8050(3) 0.32060(14) 0.98130(15) 0.227(15) Uani 1 1 d G . . . . H4A H 0.814361 0.323876 1.005799 0.272 Uiso 1 1 calc R . . . . C5A C 0.8263(3) 0.32481(10) 0.95151(14) 0.190(13) Uani 1 1 d G . . . . C6A C 0.8126(2) 0.32003(8) 0.91567(15) 0.110(5) Uani 1 1 d G . . . . N2A N 0.8338(2) 0.32423(10) 0.88587(14) 0.106(3) Uani 1 1 d G . . . . C7A C 0.8688(2) 0.33323(11) 0.89191(13) 0.112(5) Uani 1 1 d G . . . . C8A C 0.8825(2) 0.33802(12) 0.92775(13) 0.153(8) Uani 1 1 d G . . . . H8A H 0.906381 0.344168 0.931882 0.184 Uiso 1 1 calc R . . . . C9A C 0.8612(3) 0.33381(13) 0.95755(13) 0.167(10) Uani 1 1 d DG . . . . C295 C 0.9077(4) 0.35355(15) 0.2603(4) 0.081(3) Uani 1 1 d . . . . . C60A C 0.8437(4) 0.44013(13) 0.8555(3) 0.072(3) Uani 1 1 d . . . . . C309 C 0.5122(5) 0.80623(16) 0.7941(4) 0.089(4) Uani 1 1 d . . . . . C317 C 0.6427(5) 0.4430(3) 0.4108(4) 0.120(5) Uani 1 1 d D . . . . H31A H 0.644193 0.429824 0.397332 0.144 Uiso 1 1 calc R . . . . H31B H 0.628739 0.452926 0.394560 0.144 Uiso 1 1 calc R . . . . C319 C 0.7129(4) 0.45289(15) 0.2914(3) 0.082(3) Uani 1 1 d . . . . . C321 C 0.80514(16) 0.31168(8) 0.33698(11) 0.075(3) Uani 1 1 d . . . . . C307 C 0.76853(16) 0.30602(8) 0.32684(12) 0.089(4) Uani 1 1 d G . . . . H307 H 0.761073 0.303454 0.301558 0.106 Uiso 1 1 calc R . . . . C204 C 0.74285(15) 0.30413(9) 0.35371(14) 0.121(5) Uani 1 1 d G . . . . H204 H 0.717829 0.300272 0.346782 0.145 Uiso 1 1 calc R . . . . C488 C 0.75376(15) 0.30790(9) 0.39071(14) 0.110(5) Uani 1 1 d G . . . . H488 H 0.736205 0.306605 0.409068 0.132 Uiso 1 1 calc R . . . . C385 C 0.79036(15) 0.31355(6) 0.40084(12) 0.098(4) Uani 1 1 d G . . . . C138 C 0.81605(15) 0.31544(5) 0.37398(11) 0.067(3) Uani 1 1 d G . . . . N109 N 0.85265(15) 0.32109(7) 0.38411(11) 0.074(2) Uani 1 1 d G . . . . C86 C 0.86357(15) 0.32485(8) 0.42111(11) 0.080(3) Uani 1 1 d G . . . . C23 C 0.83788(17) 0.32296(9) 0.44798(11) 0.100(4) Uani 1 1 d G . . . . H23 H 0.845346 0.325535 0.473262 0.120 Uiso 1 1 calc R . . . . C329 C 0.80128(16) 0.31731(9) 0.43784(12) 0.109(4) Uani 1 1 d DG . . . . C323 C 0.6439(4) 0.3504(2) 0.9561(4) 0.120 Uiso 1 1 d D . . . . H32A H 0.664646 0.343614 0.970830 0.144 Uiso 1 1 calc R . . . . H32B H 0.646387 0.365356 0.959951 0.144 Uiso 1 1 calc R . . . . C327 C 1.0041(3) 0.41774(16) 0.7834(3) 0.107(4) Uani 1 1 d . . . . . C9LA C 1.0352(4) 0.40923(14) 0.8025(3) 0.162(8) Uani 1 1 d G . . . . H9LA H 1.032469 0.397777 0.818244 0.194 Uiso 1 1 calc R . . . . C8FA C 1.0704(3) 0.41748(19) 0.7986(4) 0.156(8) Uani 1 1 d G . . . . H8FA H 1.091702 0.411669 0.811630 0.188 Uiso 1 1 calc R . . . . C451 C 1.0744(3) 0.4342(2) 0.7756(4) 0.127(6) Uani 1 1 d G . . . . H451 H 1.098472 0.439885 0.772895 0.153 Uiso 1 1 calc R . . . . C530 C 1.0433(4) 0.44275(16) 0.7565(3) 0.134(6) Uani 1 1 d G . . . . H530 H 1.046010 0.454210 0.740774 0.161 Uiso 1 1 calc R . . . . C299 C 1.0081(3) 0.43450(17) 0.7604(3) 0.143(6) Uani 1 1 d G . . . . H299 H 0.986776 0.440319 0.747388 0.171 Uiso 1 1 calc R . . . . O328 O 0.8852(7) 0.32016(17) 1.0234(3) 0.267(12) Uani 1 1 d D . . . . C336 C 0.3973(3) 0.73448(18) 0.6758(4) 0.120 Uiso 1 1 d D . . . . H336 H 0.395047 0.728186 0.650553 0.144 Uiso 1 1 calc R . . . . C344 C 0.3757(4) 0.7206(2) 0.6999(4) 0.120 Uiso 1 1 d D . . . . H34A H 0.379240 0.724928 0.726162 0.144 Uiso 1 1 calc R . . . . H34B H 0.348676 0.721281 0.692271 0.144 Uiso 1 1 calc R . . . . C348 C 0.9147(4) 0.3027(2) 0.1708(2) 0.134(6) Uani 1 1 d D . . . . H34D H 0.930347 0.314244 0.163198 0.160 Uiso 1 1 calc R . . . . H34E H 0.928764 0.290052 0.166213 0.160 Uiso 1 1 calc R . . . . C349 C 0.8568(2) 0.74722(17) 0.7777(4) 0.136(2) Uani 1 1 d . . . . . C519 C 0.8854(3) 0.73287(13) 0.7789(4) 0.136(2) Uani 1 1 d G . . . . H519 H 0.880258 0.718938 0.783895 0.163 Uiso 1 1 calc R . . . . C438 C 0.9216(3) 0.73890(15) 0.7728(3) 0.136(2) Uani 1 1 d G . . . . H438 H 0.941174 0.729086 0.773560 0.163 Uiso 1 1 calc R . . . . C342 C 0.9292(2) 0.75928(17) 0.7654(3) 0.136(2) Uani 1 1 d G . . . . H342 H 0.953943 0.763396 0.761251 0.163 Uiso 1 1 calc R . . . . C594 C 0.9006(3) 0.77363(13) 0.7643(4) 0.136(2) Uani 1 1 d G . . . . H594 H 0.905798 0.787559 0.759277 0.163 Uiso 1 1 calc R . . . . C311 C 0.8644(3) 0.76760(16) 0.7704(4) 0.136(2) Uani 1 1 d G . . . . H311 H 0.844882 0.777412 0.769611 0.163 Uiso 1 1 calc R . . . . C350 C 0.9650(4) 0.4092(2) 0.7889(5) 0.121(5) Uani 1 1 d . . . . . H35A H 0.963253 0.395091 0.779067 0.145 Uiso 1 1 calc R . . . . H35B H 0.946136 0.417611 0.774571 0.145 Uiso 1 1 calc R . . . . C80A C 0.7534(5) 0.47333(18) 0.8985(3) 0.106(5) Uani 1 1 d . . . . . C91A C 0.69791(17) 0.48864(9) 0.73345(17) 0.082(3) Uani 1 1 d . . . . . C92A C 0.6896(2) 0.48345(9) 0.69653(16) 0.085(4) Uani 1 1 d G . . . . H92A H 0.709123 0.481900 0.680307 0.102 Uiso 1 1 calc R . . . . C93A C 0.6527(3) 0.48053(10) 0.68335(13) 0.099(4) Uani 1 1 d G . . . . H93A H 0.647008 0.476988 0.658111 0.119 Uiso 1 1 calc R . . . . C94A C 0.6241(2) 0.48280(11) 0.70708(16) 0.128(5) Uani 1 1 d G . . . . H94A H 0.598899 0.480807 0.698072 0.153 Uiso 1 1 calc R . . . . C95A C 0.63243(15) 0.48799(7) 0.74401(15) 0.089(3) Uani 1 1 d G . . . . C96A C 0.66933(15) 0.49091(6) 0.75719(13) 0.095(4) Uani 1 1 d G . . . . N20A N 0.67765(18) 0.49609(8) 0.79411(13) 0.086(3) Uani 1 1 d G . . . . C97A C 0.6491(2) 0.49836(9) 0.81785(14) 0.097(4) Uani 1 1 d G . . . . C98A C 0.6122(2) 0.49544(10) 0.8047(2) 0.112(5) Uani 1 1 d G . . . . H98A H 0.592647 0.496995 0.820891 0.135 Uiso 1 1 calc R . . . . C99A C 0.60386(15) 0.49026(11) 0.7677(2) 0.109(4) Uani 1 1 d DG . . . . C360 C 0.7870(4) 0.3949(2) 0.1080(4) 0.120 Uiso 1 1 d D . . . . C362 C 0.7918(5) 0.44143(17) 0.6523(2) 0.120(5) Uani 1 1 d D . . . . H36D H 0.771877 0.449567 0.638943 0.144 Uiso 1 1 calc R . . . . H36E H 0.815783 0.448472 0.649393 0.144 Uiso 1 1 calc R . . . . C31A C 0.83661(17) 0.38369(9) 0.89686(17) 0.094(4) Uani 1 1 d . . . . . C32A C 0.8559(2) 0.38581(10) 0.93129(15) 0.087(3) Uani 1 1 d G . . . . H32C H 0.843961 0.382707 0.953232 0.105 Uiso 1 1 calc R . . . . C33A C 0.8928(2) 0.39249(11) 0.93361(16) 0.106(4) Uani 1 1 d G . . . . H33A H 0.905983 0.393940 0.957140 0.127 Uiso 1 1 calc R . . . . C34A C 0.91030(17) 0.39703(10) 0.90150(19) 0.098(4) Uani 1 1 d G . . . . H34C H 0.935479 0.401593 0.903087 0.118 Uiso 1 1 calc R . . . . C35A C 0.89098(13) 0.39491(7) 0.86707(17) 0.090(3) Uani 1 1 d G . . . . C36A C 0.85414(13) 0.38823(6) 0.86475(15) 0.085(3) Uani 1 1 d G . . . . N8A N 0.83481(15) 0.38611(8) 0.83032(16) 0.085(3) Uani 1 1 d G . . . . C37A C 0.8523(2) 0.39065(9) 0.79821(15) 0.095(4) Uani 1 1 d G . . . . C38A C 0.8892(2) 0.39732(9) 0.80053(17) 0.091(4) Uani 1 1 d G . . . . H38A H 0.901151 0.400432 0.778586 0.109 Uiso 1 1 calc R . . . . C39A C 0.90850(15) 0.39945(9) 0.8350(2) 0.100(4) Uani 1 1 d G . . . . C368 C 0.7703(4) 0.70548(16) 0.3200(3) 0.101(4) Uani 1 1 d . . . . . H36A H 0.752347 0.696473 0.306488 0.152 Uiso 1 1 calc GR . . . . H36B H 0.794119 0.705133 0.308329 0.152 Uiso 1 1 calc GR . . . . H36C H 0.760622 0.719491 0.319575 0.152 Uiso 1 1 calc GR . . . . C370 C 0.8313(4) 0.30525(13) 0.2759(3) 0.080(3) Uani 1 1 d . . . . . C373 C 0.8829(5) 0.4542(2) 0.0955(4) 0.116(4) Uiso 1 1 d . . . . . C378 C 1.0207(7) 0.2614(2) 0.5570(4) 0.179(10) Uani 1 1 d D . . . . H37C H 0.994515 0.259351 0.562083 0.268 Uiso 1 1 calc GR . . . . H37D H 1.036865 0.257075 0.578450 0.268 Uiso 1 1 calc GR . . . . H37E H 1.026432 0.253380 0.535227 0.268 Uiso 1 1 calc GR . . . . C379 C 0.5598(4) 0.4600(2) 0.2221(4) 0.120 Uiso 1 1 d D . . . . H37A H 0.581513 0.451476 0.216637 0.144 Uiso 1 1 calc R . . . . H37B H 0.560850 0.461856 0.249334 0.144 Uiso 1 1 calc R . . . . C1K C 0.8008(5) 0.54098(16) 0.8005(4) 0.080(3) Uani 1 1 d . . . . . C384 C 0.8695(4) 0.5533(2) 0.9284(4) 0.120 Uiso 1 1 d D . . . . H38B H 0.868519 0.564886 0.910706 0.144 Uiso 1 1 calc R . . . . H38C H 0.883982 0.542048 0.918015 0.144 Uiso 1 1 calc R . . . . C40A C 0.8273(4) 0.39090(15) 0.7641(4) 0.085(3) Uani 1 1 d . . . . . C388 C 0.7348(4) 0.28909(19) 0.8199(3) 0.101(4) Uani 1 1 d D . . . . H38D H 0.751298 0.277386 0.816474 0.151 Uiso 1 1 calc GR . . . . H38E H 0.741820 0.300355 0.803862 0.151 Uiso 1 1 calc GR . . . . H38F H 0.708914 0.285121 0.813301 0.151 Uiso 1 1 calc GR . . . . C389 C 0.8313(5) 0.4369(2) 0.9937(2) 0.130(6) Uani 1 1 d D . . . . H38G H 0.814352 0.431651 1.012033 0.156 Uiso 1 1 calc R . . . . H38H H 0.854615 0.428737 0.996196 0.156 Uiso 1 1 calc R . . . . C395 C 0.7892(5) 0.4014(2) 0.1491(3) 0.115(5) Uani 1 1 d D . . . . H39A H 0.775889 0.414567 0.151198 0.138 Uiso 1 1 calc R . . . . H39B H 0.776168 0.391087 0.163471 0.138 Uiso 1 1 calc R . . . . C398 C 1.1518(4) 0.24595(17) 0.3500(4) 0.120 Uiso 1 1 d D . . . . H39C H 1.157897 0.243674 0.324051 0.144 Uiso 1 1 calc R . . . . H39D H 1.175743 0.248931 0.364178 0.144 Uiso 1 1 calc R . . . . C402 C 0.5885(6) 0.3406(3) 0.7078(6) 0.161(7) Uani 1 1 d . . . . . H40A H 0.613313 0.342973 0.698975 0.242 Uiso 1 1 calc GR . . . . H40B H 0.572202 0.334548 0.687935 0.242 Uiso 1 1 calc GR . . . . H40C H 0.590514 0.331334 0.729131 0.242 Uiso 1 1 calc GR . . . . C403 C 0.6188(2) 0.58801(9) 0.72775(15) 0.1194(19) Uani 1 1 d . . . . . C411 C 0.5970(2) 0.58826(10) 0.69449(19) 0.1194(19) Uani 1 1 d G . . . . H411 H 0.570533 0.588098 0.694637 0.143 Uiso 1 1 calc R . . . . C6HA C 0.6138(2) 0.58873(10) 0.66102(15) 0.1194(19) Uani 1 1 d G . . . . H6HA H 0.598910 0.588896 0.638292 0.143 Uiso 1 1 calc R . . . . C454 C 0.6525(2) 0.58896(9) 0.66081(11) 0.1194(19) Uani 1 1 d G . . . . H454 H 0.664056 0.589283 0.637935 0.143 Uiso 1 1 calc R . . . . C2HA C 0.6744(2) 0.58872(6) 0.69407(10) 0.1194(19) Uani 1 1 d G . . . . C134 C 0.6575(2) 0.58824(6) 0.72754(11) 0.1194(19) Uani 1 1 d G . . . . N175 N 0.6794(2) 0.58800(8) 0.76079(10) 0.096(3) Uani 1 1 d G . . . . C391 C 0.7181(2) 0.58823(9) 0.76058(15) 0.1194(19) Uani 1 1 d G . . . . C407 C 0.7349(2) 0.58870(10) 0.72711(18) 0.1194(19) Uani 1 1 d G . . . . H407 H 0.761365 0.588858 0.726970 0.143 Uiso 1 1 calc R . . . . C400 C 0.7131(2) 0.58894(10) 0.69386(14) 0.1194(19) Uani 1 1 d DG . . . . C404 C 0.6920(5) 0.62630(18) 0.8744(3) 0.096(4) Uani 1 1 d . . . . . C30A C 0.7784(4) 0.36773(17) 0.9139(4) 0.091(3) Uani 1 1 d . . . . . C406 C 0.7405(7) 0.58549(19) 0.7977(4) 0.1194(19) Uani 1 1 d . . . . . C413 C 0.8343(4) 0.4358(2) 0.5609(4) 0.120 Uiso 1 1 d D . . . . C418 C 0.8803(4) 0.5254(3) 0.4750(5) 0.139(6) Uiso 1 1 d D . . . . H41A H 0.873510 0.511071 0.469228 0.167 Uiso 1 1 calc R . . . . H41B H 0.860480 0.531571 0.489218 0.167 Uiso 1 1 calc R . . . . C70A C 0.7022(4) 0.43921(18) 0.7554(4) 0.088(3) Uani 1 1 d . . . . . O423 O 0.6433(3) 0.55031(15) 1.0676(3) 0.120 Uiso 1 1 d D . . . . C424 C 0.9089(4) 0.6571(2) 0.2217(5) 0.120(2) Uani 1 1 d . . . . . H42A H 0.911682 0.665803 0.243799 0.180 Uiso 1 1 calc GR . . . . H42B H 0.882324 0.654936 0.214851 0.180 Uiso 1 1 calc GR . . . . H42C H 0.920663 0.663722 0.201218 0.180 Uiso 1 1 calc GR . . . . O426 O 0.8573(2) 0.44498(15) 0.5842(3) 0.120 Uiso 1 1 d D . . . . C428 C 0.9561(4) 0.5126(2) 0.7473(4) 0.120 Uiso 1 1 d D . . . . C429 C 0.6317(7) 0.63910(18) 0.7226(6) 0.140(8) Uani 1 1 d . . . . . C435 C 0.6549(4) 0.5594(3) 1.0031(4) 0.120 Uiso 1 1 d . . . . . H43A H 0.653056 0.544944 0.995196 0.144 Uiso 1 1 calc R . . . . H43B H 0.630070 0.565809 0.997718 0.144 Uiso 1 1 calc R . . . . C436 C 0.9684(4) 0.6397(2) 0.2455(5) 0.120(2) Uani 1 1 d . . . . . H43C H 0.979130 0.652188 0.235582 0.180 Uiso 1 1 calc GR . . . . H43D H 0.982728 0.627843 0.238191 0.180 Uiso 1 1 calc GR . . . . H43E H 0.969213 0.640580 0.272606 0.180 Uiso 1 1 calc GR . . . . C441 C 0.5658(4) 0.4812(2) 0.2050(5) 0.120 Uiso 1 1 d D . . . . H44A H 0.550794 0.491573 0.217223 0.144 Uiso 1 1 calc R . . . . H44B H 0.557711 0.480982 0.178215 0.144 Uiso 1 1 calc R . . . . C445 C 0.6988(2) 0.63767(9) 0.74443(17) 0.091(3) Uani 1 1 d . . . . . C414 C 0.7188(4) 0.64010(10) 0.71312(15) 0.164(10) Uani 1 1 d G . . . . H414 H 0.705919 0.641195 0.689344 0.197 Uiso 1 1 calc R . . . . C409 C 0.7575(3) 0.64094(10) 0.7166(2) 0.116(6) Uani 1 1 d G . . . . H409 H 0.771181 0.642609 0.695204 0.139 Uiso 1 1 calc R . . . . C492 C 0.7763(2) 0.63935(10) 0.7514(3) 0.140(6) Uani 1 1 d G . . . . H492 H 0.802821 0.639923 0.753766 0.168 Uiso 1 1 calc R . . . . C462 C 0.75635(18) 0.63691(7) 0.7827(2) 0.102(4) Uani 1 1 d G . . . . C477 C 0.71759(18) 0.63607(6) 0.77921(15) 0.101(4) Uani 1 1 d G . . . . N154 N 0.69761(19) 0.63364(8) 0.81052(18) 0.085(3) Uani 1 1 d G . . . . C364 C 0.7164(3) 0.63204(9) 0.84531(15) 0.092(4) Uani 1 1 d G . . . . C394 C 0.7552(3) 0.63288(10) 0.8488(2) 0.116(5) Uani 1 1 d G . . . . H394 H 0.768019 0.631792 0.872563 0.139 Uiso 1 1 calc R . . . . C504 C 0.77515(19) 0.63532(10) 0.8175(3) 0.118(5) Uani 1 1 d DG . . . . C447 C 0.6018(4) 0.55395(19) 0.8726(3) 0.093(4) Uani 1 1 d . . . . . C452 C 0.8771(6) 0.6411(4) 0.4618(5) 0.193(11) Uani 1 1 d . . . . . C10A C 0.8897(6) 0.3401(2) 0.8602(5) 0.118(5) Uani 1 1 d . . . . . C455 C 0.6244(4) 0.4401(2) 0.4464(4) 0.160 Uiso 1 1 d D . . . . H455 H 0.604426 0.431640 0.433199 0.192 Uiso 1 1 calc R . . . . O459 O 0.2924(3) 0.68474(16) 0.8240(3) 0.120 Uiso 1 1 d D . . . . C466 C 0.7800(4) 0.3109(2) 0.4729(4) 0.120 Uiso 1 1 d D . . . . H46A H 0.761814 0.300058 0.465432 0.144 Uiso 1 1 calc R . . . . H46B H 0.798344 0.304991 0.491626 0.144 Uiso 1 1 calc R . . . . C468 C 0.72675(17) 0.57946(9) 0.86386(12) 0.0992(14) Uani 1 1 d . . . . . C483 C 0.76066(16) 0.58607(9) 0.88052(17) 0.0992(14) Uani 1 1 d G . . . . H483 H 0.780186 0.590127 0.865654 0.119 Uiso 1 1 calc R . . . . C189 C 0.76599(16) 0.58676(9) 0.91894(17) 0.0992(14) Uani 1 1 d G . . . . H189 H 0.789167 0.591284 0.930332 0.119 Uiso 1 1 calc R . . . . C554 C 0.73742(17) 0.58083(9) 0.94070(13) 0.0992(14) Uani 1 1 d G . . . . H554 H 0.741067 0.581302 0.966953 0.119 Uiso 1 1 calc R . . . . C397 C 0.70351(15) 0.57422(6) 0.92403(10) 0.0992(14) Uani 1 1 d G . . . . C222 C 0.69818(15) 0.57353(6) 0.88561(10) 0.0992(14) Uani 1 1 d G . . . . N168 N 0.66427(16) 0.56691(8) 0.86894(12) 0.092(3) Uani 1 1 d G . . . . C0KA C 0.63570(16) 0.56098(9) 0.89070(16) 0.0992(14) Uani 1 1 d G . . . . C224 C 0.64103(17) 0.56167(9) 0.92912(16) 0.0992(14) Uani 1 1 d G . . . . H224 H 0.621504 0.557615 0.943983 0.119 Uiso 1 1 calc R . . . . C355 C 0.67494(18) 0.56828(9) 0.94578(11) 0.0992(14) Uani 1 1 d DG . . . . C11A C 0.88174(17) 0.34356(9) 0.79244(17) 0.092(4) Uani 1 1 d . . . . . C12A C 0.91924(17) 0.34575(10) 0.7859(2) 0.118(5) Uani 1 1 d G . . . . H12A H 0.937527 0.346410 0.806126 0.142 Uiso 1 1 calc R . . . . C13A C 0.92996(16) 0.34697(10) 0.7497(2) 0.106(4) Uani 1 1 d G . . . . H13B H 0.955588 0.348464 0.745272 0.127 Uiso 1 1 calc R . . . . C14A C 0.90320(17) 0.34600(10) 0.7201(2) 0.120(5) Uani 1 1 d G . . . . H14D H 0.910535 0.346830 0.695438 0.144 Uiso 1 1 calc R . . . . C15A C 0.86571(16) 0.34380(6) 0.72669(16) 0.092(4) Uani 1 1 d G . . . . C16A C 0.85498(17) 0.34258(5) 0.76284(15) 0.085(4) Uani 1 1 d G . . . . N4A N 0.81749(17) 0.34039(8) 0.76938(13) 0.080(3) Uani 1 1 d G . . . . C17A C 0.79073(16) 0.33942(8) 0.73978(12) 0.094(4) Uani 1 1 d G . . . . C18A C 0.80145(17) 0.34064(9) 0.70363(12) 0.089(3) Uani 1 1 d G . . . . H18A H 0.783163 0.339979 0.683403 0.107 Uiso 1 1 calc R . . . . C19A C 0.83895(17) 0.34283(9) 0.69709(14) 0.106(5) Uani 1 1 d DG . . . . C479 C 0.4823(5) 0.6919(3) 0.9809(5) 0.133(5) Uiso 1 1 d . . . . . H47A H 0.464319 0.685353 0.996370 0.199 Uiso 1 1 calc GR . . . . H47B H 0.497904 0.701418 0.996019 0.199 Uiso 1 1 calc GR . . . . H47C H 0.498066 0.681420 0.970546 0.199 Uiso 1 1 calc GR . . . . C485 C 1.0063(5) 0.2976(2) 0.5759(4) 0.124(5) Uani 1 1 d D . . . . H48B H 0.995221 0.309394 0.562445 0.186 Uiso 1 1 calc GR . . . . H48C H 1.023602 0.302415 0.596140 0.186 Uiso 1 1 calc GR . . . . H48D H 0.986484 0.289465 0.586008 0.186 Uiso 1 1 calc GR . . . . C494 C 1.0894(3) 0.2596(3) 0.3356(6) 0.152(7) Uani 1 1 d D . . . . H49C H 1.075399 0.271531 0.325293 0.183 Uiso 1 1 calc R . . . . H49D H 1.089909 0.248907 0.316178 0.183 Uiso 1 1 calc R . . . . C0A C 0.7387(6) 0.2959(4) 0.8600(4) 0.195(6) Uani 1 1 d D . . . . C501 C 0.6352(5) 0.53675(15) 0.5811(3) 0.0995(13) Uani 1 1 d D . . . . C505 C 1.1296(3) 0.26572(18) 0.3497(4) 0.120 Uiso 1 1 d D . . . . H505 H 1.129387 0.271167 0.375575 0.144 Uiso 1 1 calc R . . . . N521 N 0.5298(3) 0.44958(19) 0.2126(4) 0.120 Uiso 1 1 d . . . . . H52D H 0.524411 0.450701 0.187766 0.144 Uiso 1 1 calc GR . . . . H52E H 0.510397 0.454510 0.224877 0.144 Uiso 1 1 calc GR . . . . H52F H 0.533659 0.436203 0.218675 0.144 Uiso 1 1 calc GR . . . . C525 C 0.2984(4) 0.6953(2) 0.7610(4) 0.120 Uiso 1 1 d D . . . . H52H H 0.285930 0.683785 0.748076 0.120 Uiso 1 1 calc GR . . . . H52I H 0.316825 0.701251 0.745340 0.120 Uiso 1 1 calc GR . . . . H52J H 0.279793 0.705735 0.766216 0.120 Uiso 1 1 calc GR . . . . N527 N 0.9069(3) 0.59767(19) 0.8403(4) 0.120 Uiso 1 1 d . . . . . H52A H 0.912309 0.590476 0.819827 0.144 Uiso 1 1 calc GR . . . . H52B H 0.908966 0.589338 0.860512 0.144 Uiso 1 1 calc GR . . . . H52C H 0.923231 0.608269 0.843707 0.144 Uiso 1 1 calc GR . . . . C531 C 1.0460(4) 0.3764(3) 0.2371(11) 0.188(7) Uani 1 1 d D . . . . C536 C 0.4178(3) 0.6962(2) 0.8250(4) 0.120 Uiso 1 1 d D . . . . H53D H 0.412170 0.710556 0.829802 0.120 Uiso 1 1 calc GR . . . . H53E H 0.431818 0.695185 0.802739 0.120 Uiso 1 1 calc GR . . . . H53F H 0.432892 0.690544 0.846254 0.120 Uiso 1 1 calc GR . . . . C538 C 0.7871(3) 0.5939(2) 0.6251(3) 0.120 Uiso 1 1 d D . . . . H538 H 0.775493 0.583334 0.607958 0.144 Uiso 1 1 calc R . . . . C539 C 0.5354(4) 0.5885(2) 0.2866(4) 0.1167(12) Uani 1 1 d . . . . . H53A H 0.539093 0.602430 0.277007 0.140 Uiso 1 1 calc R . . . . H53B H 0.547468 0.578490 0.270754 0.140 Uiso 1 1 calc R . . . . O548 O 0.7302(3) 0.41754(16) 0.0944(3) 0.120 Uiso 1 1 d . . . . . C550 C 0.7666(4) 0.5916(2) 0.6602(3) 0.120 Uiso 1 1 d D . . . . H55A H 0.776212 0.578968 0.672383 0.144 Uiso 1 1 calc R . . . . H55B H 0.775095 0.603078 0.676575 0.144 Uiso 1 1 calc R . . . . C553 C 1.0525(5) 0.3557(2) 0.2572(6) 0.188(7) Uani 1 1 d D . . . . H55C H 1.037130 0.345063 0.243959 0.226 Uiso 1 1 calc R . . . . H55D H 1.079008 0.351743 0.256346 0.226 Uiso 1 1 calc R . . . . C558 C 0.4922(2) 0.58349(15) 0.2889(3) 0.1167(12) Uani 1 1 d . . . . . C650 C 0.4698(3) 0.59457(12) 0.3116(3) 0.1167(12) Uani 1 1 d G . . . . H650 H 0.480055 0.605716 0.325720 0.140 Uiso 1 1 calc R . . . . C611 C 0.4325(3) 0.58934(13) 0.3136(3) 0.1167(12) Uani 1 1 d G . . . . H611 H 0.417211 0.596912 0.329106 0.140 Uiso 1 1 calc R . . . . C610 C 0.4175(2) 0.57303(14) 0.2929(3) 0.1167(12) Uani 1 1 d G . . . . H610 H 0.391980 0.569454 0.294300 0.140 Uiso 1 1 calc R . . . . C562 C 0.4398(3) 0.56195(12) 0.2702(3) 0.1167(12) Uani 1 1 d G . . . . H562 H 0.429593 0.550802 0.256108 0.140 Uiso 1 1 calc R . . . . C544 C 0.4772(3) 0.56718(14) 0.2682(3) 0.1167(12) Uani 1 1 d G . . . . H544 H 0.492438 0.559606 0.252722 0.140 Uiso 1 1 calc R . . . . C560 C 0.7781(4) 0.61392(19) 0.6058(4) 0.120 Uiso 1 1 d D . . . . H56A H 0.791926 0.614859 0.583368 0.180 Uiso 1 1 calc GR . . . . H56B H 0.785364 0.625264 0.622446 0.180 Uiso 1 1 calc GR . . . . H56C H 0.751269 0.614639 0.598950 0.180 Uiso 1 1 calc GR . . . . O563 O 0.6006(3) 0.5373(2) 0.5671(3) 0.166(3) Uani 1 1 d D . . . . N570 N 0.7610(3) 0.32695(18) 0.4895(3) 0.120 Uiso 1 1 d D . . . . H57A H 0.741317 0.321769 0.501096 0.144 Uiso 1 1 calc GR . . . . H57B H 0.752442 0.335995 0.471771 0.144 Uiso 1 1 calc GR . . . . H57C H 0.776795 0.333436 0.506376 0.144 Uiso 1 1 calc GR . . . . C580 C 0.8281(3) 0.5884(2) 0.6283(4) 0.120 Uiso 1 1 d D . . . . H58A H 0.842683 0.600257 0.637501 0.180 Uiso 1 1 calc GR . . . . H58B H 0.835988 0.584507 0.603840 0.180 Uiso 1 1 calc GR . . . . H58C H 0.832244 0.576970 0.645527 0.180 Uiso 1 1 calc GR . . . . C582 C 0.5963(4) 0.4556(2) 0.4549(4) 0.160 Uiso 1 1 d D . . . . H58D H 0.571912 0.448533 0.451037 0.192 Uiso 1 1 calc R . . . . H58E H 0.600141 0.457959 0.481886 0.192 Uiso 1 1 calc R . . . . O590 O 0.3943(3) 0.76604(16) 0.6483(3) 0.120 Uiso 1 1 d . . . . . C592 C 0.3964(4) 0.6698(2) 0.7970(4) 0.120 Uiso 1 1 d D . . . . H59A H 0.418989 0.674143 0.785331 0.120 Uiso 1 1 calc GR . . . . H59B H 0.376633 0.666815 0.777704 0.120 Uiso 1 1 calc GR . . . . H59C H 0.401910 0.657452 0.811748 0.120 Uiso 1 1 calc GR . . . . O605 O 0.5904(4) 0.4749(2) 0.4394(4) 0.160 Uiso 1 1 d D . . . . O612 O 0.3788(3) 0.67552(15) 0.8548(3) 0.120 Uiso 1 1 d D . . . . O620 O 1.1395(3) 0.22589(15) 0.3636(3) 0.120 Uiso 1 1 d D . . . . O628 O 0.7109(4) 0.2944(3) 0.8785(3) 0.195(6) Uani 1 1 d D . . . . C629 C 0.3848(3) 0.68524(17) 0.8198(3) 0.120 Uiso 1 1 d D . . . . C633 C 0.3538(3) 0.6929(2) 0.7994(4) 0.120 Uiso 1 1 d D . . . . H63D H 0.353923 0.707461 0.806715 0.144 Uiso 1 1 calc R . . . . H63E H 0.361983 0.692827 0.773781 0.144 Uiso 1 1 calc R . . . . O634 O 0.9371(3) 0.54299(14) 0.4970(3) 0.120 Uiso 1 1 d D . . . . C639 C 0.8747(4) 0.58129(17) 0.9740(4) 0.120 Uiso 1 1 d D . . . . H63B H 0.850239 0.579809 0.984874 0.144 Uiso 1 1 calc R . . . . H63C H 0.892331 0.586180 0.994336 0.144 Uiso 1 1 calc R . . . . O651 O 0.9101(3) 0.54797(15) 1.0209(3) 0.120 Uiso 1 1 d D . . . . C654 C 0.3810(4) 0.7557(2) 0.6710(5) 0.120 Uiso 1 1 d D . . . . H65A H 0.353864 0.754478 0.664415 0.144 Uiso 1 1 calc R . . . . H65B H 0.384023 0.762909 0.695173 0.144 Uiso 1 1 calc R . . . . C656 C 0.6662(5) 0.5605(2) 1.0488(5) 0.120 Uiso 1 1 d . . . . . C658 C 0.8323(4) 0.6348(3) 0.8516(5) 0.120 Uiso 1 1 d D . . . . H65C H 0.819058 0.625591 0.867998 0.144 Uiso 1 1 calc R . . . . H65D H 0.833259 0.648560 0.863227 0.144 Uiso 1 1 calc R . . . . O662 O 0.8704(3) 0.59764(15) 0.9490(3) 0.120 Uiso 1 1 d D . . . . C666 C 0.8870(4) 0.55987(16) 0.9656(3) 0.120 Uiso 1 1 d D . . . . H666 H 0.913065 0.562618 0.958876 0.144 Uiso 1 1 calc R . . . . O667 O 0.4357(4) 0.6182(2) 0.6699(4) 0.180 Uiso 1 1 d D . . . . C679 C 0.3161(3) 0.6886(3) 0.7940(3) 0.120 Uiso 1 1 d D . . . . H679 H 0.318957 0.674025 0.786429 0.120 Uiso 1 1 calc R . . . . C699 C 0.8932(4) 0.54044(19) 0.9879(4) 0.120 Uiso 1 1 d D . . . . H69A H 0.869292 0.533520 0.991999 0.144 Uiso 1 1 calc R . . . . H69B H 0.909789 0.530847 0.975724 0.144 Uiso 1 1 calc R . . . . N704 N 0.6991(3) 0.67345(17) 0.9907(3) 0.108(3) Uiso 1 1 d D . . . . H70A H 0.693735 0.660012 0.986499 0.129 Uiso 1 1 calc GR . . . . H70B H 0.677575 0.680389 0.993957 0.129 Uiso 1 1 calc GR . . . . H70C H 0.714804 0.674670 1.011382 0.129 Uiso 1 1 calc GR . . . . O717 O 1.1239(3) 0.30130(15) 0.3241(3) 0.120 Uiso 1 1 d D . . . . C757 C 0.8736(4) 0.6046(2) 0.8360(5) 0.120 Uiso 1 1 d D . . . . H75A H 0.856863 0.596279 0.850626 0.144 Uiso 1 1 calc R . . . . H75B H 0.864580 0.603649 0.809570 0.144 Uiso 1 1 calc R . . . . C759 C 0.6515(4) 0.4843(2) 0.9864(4) 0.120 Uiso 1 1 d D . . . . N771 N 0.8396(4) 0.45742(16) 1.0013(3) 0.124(3) Uani 1 1 d D . . . . H77A H 0.818946 0.465177 0.995526 0.149 Uiso 1 1 calc GR . . . . H77B H 0.858436 0.461544 0.987462 0.149 Uiso 1 1 calc GR . . . . H77C H 0.846683 0.458899 1.025785 0.149 Uiso 1 1 calc GR . . . . C772 C 0.7539(4) 0.4062(2) 0.0880(4) 0.120 Uiso 1 1 d D . . . . O4AA O 0.8505(2) 0.59821(10) 0.3744(2) 0.082(2) Uani 1 1 d . . . . . O3AA O 0.6186(2) 0.63265(9) 0.1522(2) 0.097(3) Uani 1 1 d D . . . . C7JA C 0.8216(4) 0.59571(14) 0.3552(3) 0.068(3) Uani 1 1 d . . . . . O0IA O 0.9280(3) 0.44968(11) 0.42610(19) 0.113(3) Uani 1 1 d D . . . . O4BA O 0.9194(4) 0.3463(3) 0.9979(4) 0.197(7) Uani 1 1 d D . . . . O3GA O 0.6210(3) 0.6491(2) 0.5084(2) 0.172(6) Uani 1 1 d D . . . . C9AA C 0.6068(3) 0.3432(2) 0.9690(3) 0.120 Uiso 1 1 d D . . . . H9AA H 0.607739 0.328108 0.973689 0.144 Uiso 1 1 calc R . . . . C0EA C 0.6077(4) 0.4865(3) 0.2104(4) 0.120 Uiso 1 1 d D . . . . H0EA H 0.623102 0.474988 0.202261 0.144 Uiso 1 1 calc R . . . . H0EB H 0.613412 0.498797 0.195882 0.144 Uiso 1 1 calc R . . . . C5EA C 0.5739(3) 0.3483(2) 0.9422(3) 0.120 Uiso 1 1 d D . . . . H5EA H 0.574807 0.362990 0.935798 0.144 Uiso 1 1 calc R . . . . H5EB H 0.575779 0.340362 0.919091 0.144 Uiso 1 1 calc R . . . . O8KA O 0.8062(3) 0.42755(15) 0.5615(3) 0.120 Uiso 1 1 d D . . . . N18 N 0.8828(3) 0.3025(2) 0.1463(4) 0.120 Uiso 1 1 d D . . . . H18B H 0.883873 0.312965 0.129879 0.144 Uiso 1 1 calc GR . . . . H18C H 0.862102 0.303866 0.159267 0.144 Uiso 1 1 calc GR . . . . H18D H 0.881614 0.290395 0.133736 0.144 Uiso 1 1 calc GR . . . . C1O C 0.9090(4) 0.5064(2) 0.7387(5) 0.120 Uiso 1 1 d D . . . . C1BA C 0.6417(5) 0.3545(3) 0.2969(5) 0.147(3) Uani 1 1 d D . . . . O118 O 0.9252(3) 0.51110(14) 0.5170(3) 0.120 Uiso 1 1 d D . . . . C4EA C 0.8723(4) 0.6270(2) 0.8487(5) 0.120 Uiso 1 1 d D . . . . H4EA H 0.886191 0.628330 0.873144 0.144 Uiso 1 1 calc R . . . . H4EB H 0.884863 0.635649 0.830856 0.144 Uiso 1 1 calc R . . . . C194 C 0.6363(5) 0.4225(2) 0.4691(5) 0.160 Uiso 1 1 d D . . . . H19C H 0.623160 0.422317 0.492267 0.192 Uiso 1 1 calc R . . . . H19D H 0.663499 0.423167 0.475669 0.192 Uiso 1 1 calc R . . . . C106 C 0.8093(4) 0.3751(2) 0.1033(4) 0.120 Uiso 1 1 d D . . . . O6FA O 0.6303(3) 0.35239(16) 1.0325(3) 0.120 Uiso 1 1 d D . . . . C4GA C 0.6015(4) 0.3546(2) 1.0049(3) 0.120 Uiso 1 1 d D . . . . H4GA H 0.598515 0.369299 0.999149 0.144 Uiso 1 1 calc R . . . . H4GB H 0.578046 0.349802 1.014881 0.144 Uiso 1 1 calc R . . . . C4IA C 0.6351(5) 0.3648(3) 0.2605(5) 0.147(3) Uani 1 1 d D . . . . C4MA C 0.6821(5) 0.3552(3) 0.3156(6) 0.147(3) Uani 1 1 d D . . . . C5GA C 0.6428(4) 0.4633(2) 0.9711(4) 0.120 Uiso 1 1 d D . . . . N2AA N 0.6742(6) 0.6749(4) 0.6085(7) 0.109(6) Uiso 0.5 1 d . . P B 1 H2AA H 0.681758 0.679666 0.586526 0.131 Uiso 0.5 1 calc GR . P B 1 H2AB H 0.664376 0.662167 0.605090 0.131 Uiso 0.5 1 calc GR . P B 1 H2AC H 0.694151 0.674339 0.625387 0.131 Uiso 0.5 1 calc GR . P B 1 O78 O 0.4645(4) 0.5989(2) 0.6251(4) 0.180 Uiso 1 1 d D . . . . C306 C 0.4633(5) 0.6113(3) 0.6553(5) 0.180 Uiso 1 1 d D . . . . O5HA O 0.6273(4) 0.4039(2) 0.4474(4) 0.160 Uiso 1 1 d D . . . . C3HA C 1.1434(4) 0.28210(18) 0.3245(4) 0.120 Uiso 1 1 d D . . . . H3HA H 1.170064 0.284750 0.331844 0.144 Uiso 1 1 calc R . . . . H3HB H 1.142109 0.276652 0.298881 0.144 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.127(2) 0.0510(15) 0.0428(13) -0.0041(10) -0.0052(14) 0.0078(15) S2 0.100(2) 0.0788(19) 0.0467(14) -0.0058(12) 0.0088(13) -0.0102(15) S3 0.101(2) 0.0815(19) 0.0832(19) -0.0172(15) -0.0046(16) -0.0130(16) S4 0.125(3) 0.076(2) 0.0725(19) 0.0058(14) 0.0286(18) 0.0035(17) S5 0.367(12) 0.140(5) 0.102(4) -0.017(4) -0.067(6) -0.012(6) S6 0.101(2) 0.086(2) 0.0780(18) 0.0161(14) 0.0153(16) -0.0108(16) S7 0.185(4) 0.086(2) 0.0600(18) -0.0031(16) -0.024(2) -0.009(2) S8 0.286(7) 0.137(4) 0.050(2) 0.006(2) 0.049(3) 0.000(4) S9 0.140(3) 0.0572(19) 0.100(2) 0.0017(15) 0.029(2) 0.0074(18) S10 0.122(3) 0.141(3) 0.066(2) 0.0025(19) 0.030(2) 0.016(3) S11 0.107(3) 0.112(3) 0.144(3) -0.006(2) 0.038(2) -0.026(2) S13 0.107(3) 0.129(3) 0.158(4) 0.013(3) 0.022(3) -0.017(2) O14 0.101(5) 0.039(3) 0.039(3) 0.007(2) 0.000(3) -0.006(3) O3DA 0.152(7) 0.084(6) 0.068(5) -0.008(4) -0.007(5) -0.023(5) O6DA 0.123(6) 0.053(4) 0.029(4) 0.009(3) -0.014(3) -0.008(3) O1 0.195(10) 0.057(5) 0.117(7) -0.001(4) 0.042(6) -0.022(5) O7CA 0.143(6) 0.059(4) 0.047(4) -0.007(3) -0.021(4) 0.009(4) O6AA 0.099(6) 0.126(7) 0.072(5) 0.005(4) 0.012(4) 0.002(5) O4 0.165(8) 0.062(4) 0.033(4) 0.008(3) 0.011(4) -0.002(4) O9AA 0.274(14) 0.075(6) 0.081(6) 0.003(5) -0.037(7) -0.034(7) O8BA 0.126(6) 0.058(4) 0.047(4) 0.000(3) 0.003(4) 0.015(4) O0BA 0.093(5) 0.048(4) 0.060(4) -0.007(3) 0.029(3) 0.000(3) O10 0.129(6) 0.069(5) 0.068(4) 0.000(3) 0.013(4) -0.021(4) O11 0.102(5) 0.054(4) 0.062(4) 0.012(3) 0.018(4) 0.003(3) O6BA 0.090(5) 0.045(4) 0.075(4) -0.012(3) 0.030(4) -0.017(3) O15 0.115(5) 0.053(4) 0.050(4) -0.002(3) -0.008(4) -0.016(3) O1FA 0.114(7) 0.129(7) 0.085(5) 0.007(5) 0.038(5) -0.017(6) O1AA 0.123(6) 0.050(4) 0.056(4) 0.000(3) 0.027(4) 0.011(4) O18 0.127(6) 0.058(4) 0.036(4) -0.003(3) 0.002(3) 0.010(4) O3EA 0.138(6) 0.062(4) 0.051(4) -0.016(3) -0.025(4) 0.011(4) O20 0.105(5) 0.066(4) 0.061(4) 0.005(3) 0.011(4) 0.003(4) O21 0.159(8) 0.075(5) 0.061(5) 0.002(3) 0.042(5) 0.010(5) O23 0.111(6) 0.079(5) 0.061(4) -0.002(3) 0.019(4) 0.006(4) O24 0.139(8) 0.096(6) 0.052(4) 0.002(4) -0.005(4) -0.007(5) O3BA 0.139(7) 0.115(7) 0.063(5) 0.005(4) -0.002(5) 0.027(6) O8CA 0.203(9) 0.041(4) 0.052(4) -0.005(3) -0.028(5) 0.007(4) N27 0.118(7) 0.036(4) 0.042(4) 0.001(3) -0.004(4) 0.008(4) O4EA 0.088(5) 0.088(5) 0.059(4) 0.012(3) 0.008(4) -0.022(4) O2DA 0.096(6) 0.080(5) 0.105(6) -0.024(4) -0.015(5) 0.007(4) O30 0.151(7) 0.058(4) 0.056(5) 0.007(3) 0.014(4) 0.015(4) O31 0.224(7) 0.219(8) 0.058(3) 0.012(4) 0.035(4) 0.032(6) O33 0.126(8) 0.220(12) 0.091(7) -0.008(7) 0.046(6) -0.023(8) O34 0.114(5) 0.054(4) 0.054(4) 0.000(3) 0.001(4) -0.008(4) O35 0.105(5) 0.066(4) 0.057(4) 0.017(3) 0.019(4) -0.018(4) O36 0.098(6) 0.073(5) 0.069(4) 0.001(3) 0.019(4) -0.021(4) N39 0.088(6) 0.034(4) 0.042(4) -0.006(3) 0.011(4) -0.004(4) O5BA 0.157(8) 0.133(8) 0.091(6) -0.022(5) 0.050(6) 0.017(7) O42 0.162(8) 0.090(6) 0.068(5) 0.009(4) 0.042(5) 0.010(5) N43 0.116(7) 0.038(4) 0.041(4) -0.003(3) 0.016(4) 0.003(4) N1CA 0.098(6) 0.037(4) 0.046(4) -0.004(3) 0.009(4) -0.008(4) O47 0.095(6) 0.065(4) 0.074(5) -0.010(3) -0.009(4) 0.009(4) O49 0.118(6) 0.066(4) 0.051(4) -0.011(3) 0.001(4) -0.002(4) N51 0.084(6) 0.052(5) 0.053(5) -0.005(3) 0.013(4) -0.010(4) N52 0.121(8) 0.043(4) 0.043(4) 0.009(3) 0.009(5) 0.006(5) N55 0.120(7) 0.053(5) 0.056(5) -0.001(4) -0.004(5) 0.015(4) N56 0.090(6) 0.036(4) 0.054(5) -0.005(3) -0.005(4) -0.003(3) O57 0.123(6) 0.048(4) 0.050(4) 0.000(3) 0.010(4) 0.005(3) N58 0.100(7) 0.037(4) 0.042(4) 0.007(3) -0.006(4) -0.003(4) O59 0.102(6) 0.060(4) 0.064(4) -0.009(3) -0.018(4) -0.017(4) N60 0.118(7) 0.042(4) 0.033(4) -0.009(3) -0.003(4) 0.002(4) O61 0.096(6) 0.089(5) 0.076(5) 0.011(4) 0.003(4) -0.028(4) N62 0.092(5) 0.045(4) 0.047(4) 0.003(3) 0.009(4) -0.016(4) O63 0.193(9) 0.086(6) 0.054(5) -0.002(4) 0.015(5) -0.011(5) O64 0.118(7) 0.104(6) 0.079(5) -0.002(4) 0.047(5) -0.016(5) O68 0.244(12) 0.096(6) 0.063(5) 0.035(4) 0.055(6) 0.055(7) O72 0.132(6) 0.047(4) 0.077(5) 0.010(3) -0.005(5) 0.006(4) O74 0.165(9) 0.074(5) 0.109(6) 0.012(4) 0.074(7) -0.010(5) O75 0.141(7) 0.071(5) 0.062(5) -0.007(3) 0.021(4) 0.008(4) O7AA 0.117(7) 0.058(4) 0.084(5) 0.002(4) 0.012(5) -0.022(4) O80 0.183(8) 0.064(5) 0.043(4) 0.000(3) 0.031(4) -0.008(4) N82 0.112(7) 0.054(5) 0.040(4) -0.005(3) -0.004(5) 0.007(4) N83 0.103(6) 0.063(5) 0.035(4) -0.002(3) 0.002(4) 0.005(4) O86 0.126(8) 0.123(7) 0.072(5) -0.003(5) -0.009(5) 0.037(6) N3AA 0.100(6) 0.047(4) 0.043(4) -0.001(3) 0.006(4) 0.006(4) O89 0.100(6) 0.053(4) 0.062(4) -0.011(3) 0.016(4) -0.008(4) N11A 0.101(7) 0.071(6) 0.058(5) 0.002(4) 0.024(5) -0.020(5) N92 0.111(6) 0.049(5) 0.058(5) 0.001(3) 0.023(5) -0.002(4) O93 0.106(6) 0.061(5) 0.087(5) 0.004(4) 0.009(5) -0.023(4) O94 0.108(6) 0.043(4) 0.109(6) 0.008(4) -0.016(5) -0.010(4) N95 0.144(9) 0.041(5) 0.066(6) 0.002(4) 0.009(5) -0.001(5) O7BA 0.131(7) 0.080(5) 0.059(4) 0.011(3) 0.002(4) 0.010(4) O98 0.149(8) 0.065(5) 0.104(6) 0.009(4) 0.024(6) 0.000(5) N21A 0.132(9) 0.057(5) 0.062(5) -0.005(4) 0.034(6) 0.009(5) O100 0.225(11) 0.071(5) 0.058(5) 0.006(4) -0.013(6) -0.011(6) O104 0.186(10) 0.120(8) 0.101(7) -0.019(6) -0.067(7) -0.029(7) N105 0.134(8) 0.038(4) 0.072(6) 0.011(4) 0.026(6) -0.005(5) N108 0.097(6) 0.040(4) 0.044(4) 0.000(3) 0.012(4) 0.000(4) N110 0.090(7) 0.050(4) 0.045(4) -0.004(3) 0.019(4) -0.002(4) N111 0.113(6) 0.040(4) 0.045(5) -0.006(3) 0.020(4) 0.002(4) N1AA 0.104(6) 0.041(4) 0.061(5) 0.000(4) 0.013(4) -0.008(4) O2GA 0.095(6) 0.116(7) 0.092(6) -0.003(5) 0.009(5) -0.010(5) N118 0.137(8) 0.045(4) 0.045(5) 0.007(3) 0.025(5) 0.010(4) O120 0.126(6) 0.052(4) 0.078(5) 0.005(3) 0.036(5) 0.005(4) N121 0.088(6) 0.051(5) 0.048(4) -0.002(3) -0.003(5) -0.005(4) N127 0.091(6) 0.053(5) 0.084(6) -0.007(4) 0.008(5) 0.009(4) O128 0.087(6) 0.091(6) 0.134(8) 0.004(5) 0.008(5) 0.000(4) N129 0.101(7) 0.052(5) 0.063(5) 0.000(4) 0.005(5) -0.012(4) N131 0.101(6) 0.042(4) 0.066(5) 0.004(3) 0.017(4) 0.000(4) O133 0.076(6) 0.120(7) 0.134(8) -0.008(6) -0.003(5) 0.002(5) O134 0.099(6) 0.072(5) 0.102(6) -0.012(4) -0.001(5) 0.003(4) O138 0.120(6) 0.064(5) 0.098(6) -0.003(4) 0.041(5) -0.006(4) N15A 0.093(6) 0.051(5) 0.096(7) 0.002(4) 0.018(5) -0.017(4) N13A 0.114(7) 0.047(5) 0.055(5) -0.001(3) 0.029(5) 0.008(4) N143 0.106(7) 0.043(4) 0.058(5) -0.002(3) 0.005(5) -0.007(4) O144 0.150(10) 0.099(8) 0.185(12) 0.003(7) -0.050(9) -0.033(7) O145 0.129(8) 0.123(8) 0.133(8) 0.019(6) 0.045(6) -0.022(6) O147 0.314(14) 0.066(5) 0.042(4) -0.008(3) 0.019(6) -0.046(7) N148 0.143(10) 0.044(5) 0.071(6) -0.011(4) -0.014(6) -0.004(5) N149 0.120(7) 0.031(4) 0.065(6) 0.004(4) -0.014(5) -0.011(4) N153 0.233(14) 0.097(8) 0.048(5) 0.004(5) 0.008(7) 0.028(8) O155 0.130(8) 0.070(5) 0.130(7) 0.017(5) -0.009(6) -0.035(5) O157 0.37(2) 0.121(9) 0.075(6) -0.003(6) 0.076(9) -0.009(10) O158 0.110(6) 0.101(6) 0.098(6) 0.002(5) 0.007(5) -0.011(5) N159 0.104(6) 0.051(5) 0.045(4) 0.000(3) 0.017(4) -0.009(4) O161 0.211(11) 0.128(8) 0.075(6) 0.011(5) -0.043(6) -0.031(8) N163 0.123(8) 0.051(5) 0.037(4) -0.004(3) -0.013(5) -0.007(5) O164 0.168(8) 0.080(6) 0.102(6) -0.009(4) 0.040(6) -0.002(6) O165 0.104(6) 0.066(5) 0.135(7) 0.011(4) -0.005(5) 0.002(4) O166 0.160(7) 0.064(5) 0.062(5) -0.016(3) -0.031(5) 0.024(4) O172 0.109(6) 0.073(5) 0.131(7) -0.004(4) 0.021(5) -0.022(4) O174 0.175(10) 0.101(7) 0.121(8) 0.014(5) -0.048(7) -0.033(6) N19A 0.121(8) 0.040(5) 0.070(5) -0.001(4) 0.021(5) 0.001(4) O179 0.137(7) 0.107(7) 0.076(6) 0.001(5) 0.013(5) -0.028(5) N1A 0.160(10) 0.058(5) 0.071(6) 0.003(4) 0.023(6) -0.016(6) O3 0.154(9) 0.078(5) 0.077(5) 0.007(4) 0.012(5) 0.015(5) C5 0.090(7) 0.044(5) 0.057(6) -0.002(4) -0.013(5) -0.002(5) C130 0.146(10) 0.036(5) 0.067(7) -0.002(5) -0.023(7) -0.005(6) C29 0.183(14) 0.070(8) 0.038(6) -0.005(5) -0.007(7) 0.009(8) C74 0.221(16) 0.065(7) 0.035(6) 0.000(5) 0.010(8) 0.017(8) C7BA 0.139(10) 0.058(6) 0.044(6) 0.010(4) 0.008(6) -0.024(6) C46 0.145(10) 0.040(5) 0.033(5) -0.010(4) -0.009(6) 0.025(6) N73 0.138(8) 0.048(5) 0.035(4) 0.000(3) 0.011(5) 0.023(5) C34 0.097(8) 0.046(5) 0.050(6) 0.002(4) 0.009(5) -0.003(5) C119 0.131(9) 0.050(6) 0.056(7) -0.004(4) 0.021(6) -0.015(6) C2MA 0.231(16) 0.067(7) 0.033(6) -0.001(5) 0.033(8) 0.025(9) O1DA 0.129(7) 0.102(6) 0.093(6) 0.016(5) 0.048(6) 0.016(5) O9 0.126(7) 0.071(5) 0.113(7) 0.002(5) -0.001(6) -0.011(5) O12 0.126(8) 0.116(8) 0.121(8) -0.027(6) -0.003(7) -0.005(6) N9A 0.087(7) 0.058(5) 0.092(6) -0.005(4) 0.029(6) -0.009(4) C15 0.132(9) 0.042(5) 0.035(5) -0.004(4) 0.008(5) 0.010(5) C18 0.117(8) 0.038(5) 0.055(6) -0.002(4) 0.006(6) -0.001(5) C105 0.151(11) 0.055(6) 0.037(5) 0.001(4) 0.022(6) 0.001(6) C169 0.131(10) 0.054(6) 0.067(7) 0.010(5) 0.025(7) 0.007(6) C38 0.118(8) 0.041(5) 0.029(5) -0.004(3) 0.016(5) -0.009(5) C61 0.073(6) 0.050(5) 0.053(6) -0.007(4) 0.004(5) 0.003(4) N37 0.101(6) 0.042(4) 0.049(4) -0.007(3) 0.014(4) 0.006(4) C135 0.101(8) 0.060(6) 0.047(5) -0.001(4) 0.023(5) 0.002(5) C0GA 0.082(7) 0.054(6) 0.073(7) -0.003(5) -0.002(5) -0.007(5) C51 0.104(8) 0.048(5) 0.047(5) -0.002(4) 0.028(5) 0.008(5) O16 0.133(8) 0.085(5) 0.059(4) -0.005(4) 0.006(5) -0.004(5) N7A 0.075(6) 0.068(5) 0.078(6) 0.007(4) 0.008(5) -0.029(4) O25 0.097(7) 0.205(13) 0.208(13) 0.081(10) 0.032(8) -0.038(7) N5BA 0.126(7) 0.059(5) 0.041(4) 0.003(4) 0.007(5) -0.008(5) O28 0.139(8) 0.099(6) 0.094(6) -0.010(5) 0.035(6) -0.037(5) C51A 0.107(9) 0.051(6) 0.109(10) 0.005(6) 0.031(7) -0.010(6) C52A 0.137(11) 0.091(9) 0.098(10) 0.004(7) 0.058(8) -0.024(8) C53A 0.131(11) 0.155(13) 0.054(8) 0.015(7) 0.042(8) -0.003(10) C54A 0.23(2) 0.142(14) 0.062(8) 0.025(8) 0.054(11) 0.062(13) C55A 0.148(12) 0.062(7) 0.082(9) 0.019(6) 0.040(8) -0.001(7) C56A 0.161(11) 0.047(6) 0.039(6) 0.005(4) 0.032(6) 0.010(6) N12A 0.218(10) 0.087(6) 0.070(5) 0.007(4) 0.027(5) 0.010(6) C57A 0.152(11) 0.039(6) 0.075(8) -0.014(5) 0.018(7) -0.012(6) C58A 0.128(10) 0.051(6) 0.076(8) -0.012(5) 0.012(7) 0.007(6) C59A 0.169(13) 0.065(7) 0.042(6) 0.009(5) 0.008(7) 0.018(7) N3CA 0.209(14) 0.059(6) 0.047(5) -0.025(4) -0.038(7) 0.002(7) C44 0.115(9) 0.041(5) 0.055(6) -0.009(4) 0.013(6) 0.006(5) C1NA 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C163 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C302 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C122 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C65 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) N38 0.157(8) 0.039(4) 0.033(4) 0.001(3) -0.010(4) 0.017(4) C45 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C8 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) C245 0.117(3) 0.042(2) 0.087(3) -0.0175(18) -0.023(2) 0.005(2) O7IA 0.141(8) 0.043(4) 0.180(10) -0.011(5) 0.057(7) -0.009(5) C49 0.089(8) 0.066(7) 0.122(10) -0.031(6) -0.008(7) -0.014(6) O2BA 0.143(8) 0.150(9) 0.086(6) -0.002(5) 0.050(6) -0.024(6) C4CA 0.107(8) 0.035(5) 0.046(5) -0.003(4) -0.010(6) -0.005(5) C9HA 0.140(10) 0.053(6) 0.052(6) -0.013(5) -0.017(6) 0.009(6) C1EA 0.143(10) 0.036(5) 0.057(6) 0.002(4) 0.023(7) 0.003(6) C79 0.132(10) 0.042(6) 0.062(7) -0.005(4) 0.010(6) -0.006(6) C90 0.104(8) 0.042(5) 0.064(7) -0.008(4) 0.005(6) -0.001(5) C153 0.097(8) 0.041(5) 0.053(6) 0.001(4) 0.012(6) -0.001(5) N85 0.099(6) 0.031(4) 0.057(5) 0.001(3) 0.013(4) 0.005(4) C167 0.085(7) 0.033(5) 0.067(6) -0.007(4) -0.003(5) -0.001(4) C9IA 0.078(7) 0.043(6) 0.108(9) -0.024(5) 0.000(6) -0.015(5) C82 0.117(9) 0.040(5) 0.075(7) 0.015(5) 0.044(7) -0.002(5) C2BA 0.122(10) 0.040(6) 0.061(7) 0.000(5) 0.008(7) 0.008(6) N5A 0.120(8) 0.046(5) 0.077(6) 0.004(4) 0.003(6) -0.013(5) N57 0.093(7) 0.049(5) 0.055(5) -0.008(3) -0.015(5) -0.003(4) N0AA 0.113(8) 0.057(5) 0.072(6) -0.010(4) -0.023(6) -0.002(5) C62 0.159(11) 0.042(6) 0.046(6) -0.001(4) 0.004(6) 0.019(6) C141 0.176(12) 0.066(7) 0.052(7) 0.019(5) -0.001(7) 0.027(7) C234 0.226(16) 0.064(7) 0.035(6) 0.018(5) 0.042(8) 0.038(8) C170 0.177(14) 0.071(8) 0.074(9) 0.017(6) 0.044(9) 0.031(8) C91 0.139(11) 0.071(7) 0.072(8) -0.003(6) 0.014(7) 0.018(7) C173 0.136(9) 0.040(5) 0.036(5) 0.020(4) 0.019(6) 0.004(5) N125 0.143(8) 0.044(5) 0.046(5) 0.007(3) 0.022(5) 0.019(5) C288 0.113(9) 0.051(6) 0.086(8) 0.005(5) 0.024(7) -0.003(6) C2NA 0.135(11) 0.058(7) 0.130(12) 0.011(7) 0.078(10) 0.000(7) C207 0.132(11) 0.071(7) 0.078(8) 0.009(6) 0.036(8) 0.007(7) C64 0.099(8) 0.037(5) 0.050(6) 0.008(4) 0.006(5) 0.005(5) C58 0.106(8) 0.038(5) 0.060(6) -0.001(4) 0.029(6) 0.008(5) C7IA 0.166(12) 0.040(5) 0.043(6) -0.001(4) 0.035(6) 0.009(6) C139 0.168(12) 0.044(6) 0.052(6) -0.006(4) 0.010(7) -0.027(6) C4 0.124(9) 0.059(6) 0.041(6) 0.001(4) 0.006(6) -0.002(6) C160 0.118(8) 0.025(4) 0.043(5) -0.004(3) 0.022(5) 0.000(5) N54 0.113(7) 0.036(4) 0.034(4) -0.005(3) 0.004(4) 0.005(4) C120 0.103(8) 0.053(6) 0.047(6) 0.002(4) 0.004(5) 0.000(5) C1JA 0.085(7) 0.049(6) 0.086(8) -0.005(5) -0.014(6) -0.002(5) C92 0.142(11) 0.038(5) 0.059(7) -0.013(4) 0.005(7) -0.013(6) O1BA 0.213(12) 0.132(8) 0.074(6) 0.018(5) 0.015(7) -0.010(8) N17A 0.173(10) 0.046(5) 0.058(5) 0.010(4) 0.034(6) 0.017(5) O77 0.224(7) 0.219(8) 0.058(3) 0.012(4) 0.035(4) 0.032(6) C6BA 0.114(5) 0.086(5) 0.163(7) 0.009(4) 0.030(5) -0.006(4) C80 0.098(8) 0.029(5) 0.052(6) 0.002(4) 0.009(6) 0.003(4) C2CA 0.165(13) 0.061(7) 0.076(8) -0.029(6) -0.024(9) 0.045(8) C88 0.144(12) 0.076(9) 0.141(14) -0.007(8) -0.032(11) 0.005(8) C310 0.205(18) 0.146(14) 0.035(7) -0.004(7) -0.030(8) 0.035(12) C3DA 0.26(2) 0.092(11) 0.075(10) 0.003(8) 0.046(13) 0.045(12) C0BA 0.180(14) 0.066(8) 0.051(7) 0.010(5) -0.003(8) 0.029(8) C0CA 0.137(11) 0.056(6) 0.051(7) -0.004(5) 0.027(7) 0.025(6) N107 0.158(9) 0.047(5) 0.038(4) -0.006(3) 0.004(5) 0.019(5) C133 0.126(9) 0.054(6) 0.050(6) -0.004(5) 0.023(6) 0.006(6) C98 0.228(17) 0.047(6) 0.063(8) 0.010(5) 0.047(9) 0.026(8) C142 0.28(2) 0.075(8) 0.030(6) -0.002(5) 0.006(10) 0.048(11) O84 0.152(9) 0.272(15) 0.057(5) 0.033(7) 0.032(6) 0.049(9) C87 0.173(14) 0.038(6) 0.079(9) -0.022(5) -0.041(9) 0.027(7) O88 0.37(2) 0.139(10) 0.061(6) 0.040(6) 0.020(9) 0.029(11) C107 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C89 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C116 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C316 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C140 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C3EA 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) N123 0.131(7) 0.039(4) 0.040(4) -0.010(3) 0.009(4) -0.002(4) C43 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C68 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C110 0.138(3) 0.0518(19) 0.057(2) -0.0072(16) 0.0072(18) -0.008(2) C109 0.126(10) 0.055(6) 0.059(7) -0.008(5) 0.012(7) 0.015(6) C5AA 0.149(12) 0.081(8) 0.046(6) -0.009(5) -0.006(7) 0.014(7) C268 0.103(10) 0.087(8) 0.082(8) -0.020(6) -0.014(7) 0.024(7) C3MA 0.096(9) 0.087(8) 0.103(10) -0.017(7) -0.006(8) 0.014(6) C3GA 0.121(11) 0.086(8) 0.066(7) -0.007(6) -0.001(7) 0.035(7) C95 0.086(7) 0.061(6) 0.052(6) -0.009(4) -0.001(5) 0.005(5) N78 0.087(6) 0.058(5) 0.062(5) 0.002(4) 0.007(4) 0.013(4) C149 0.087(8) 0.063(6) 0.075(8) 0.006(5) 0.016(6) 0.009(5) C2KA 0.092(9) 0.062(7) 0.097(9) -0.008(6) 0.005(7) -0.001(6) C131 0.091(9) 0.063(7) 0.104(10) 0.003(6) 0.002(7) 0.005(6) O113 0.157(9) 0.073(6) 0.119(7) -0.021(5) -0.037(7) -0.017(5) N23A 0.118(8) 0.048(5) 0.085(6) -0.002(4) 0.026(6) -0.001(5) C143 0.096(7) 0.032(5) 0.068(7) 0.002(4) 0.018(6) 0.014(4) C144 0.140(11) 0.049(6) 0.042(5) -0.006(4) 0.002(6) -0.001(6) C1MA 0.083(8) 0.071(7) 0.098(9) -0.005(6) 0.026(7) -0.007(6) C2IA 0.098(8) 0.072(7) 0.091(9) -0.023(6) -0.012(7) -0.022(6) C7NA 0.113(9) 0.078(7) 0.052(6) -0.002(5) 0.004(6) 0.002(6) C3 0.101(8) 0.042(5) 0.047(6) -0.002(4) 0.014(5) -0.006(5) C127 0.100(8) 0.042(5) 0.045(6) 0.007(4) 0.005(5) 0.000(5) N46 0.108(7) 0.028(4) 0.053(4) -0.005(3) 0.000(4) -0.001(4) C2AA 0.107(9) 0.045(5) 0.032(5) 0.010(4) 0.012(5) 0.018(5) C10 0.106(8) 0.028(4) 0.043(5) 0.004(3) 0.011(5) -0.005(4) C150 0.129(9) 0.041(5) 0.046(5) -0.001(4) -0.007(6) 0.010(5) C146 0.150(11) 0.081(8) 0.041(5) 0.015(5) -0.013(6) 0.010(7) N3A 0.115(8) 0.047(5) 0.101(8) -0.001(5) 0.006(7) 0.001(5) C159 0.084(7) 0.042(5) 0.059(6) -0.006(4) 0.006(6) 0.000(4) C156 0.103(8) 0.037(5) 0.057(6) 0.007(4) 0.030(6) 0.003(5) C6JA 0.123(9) 0.045(5) 0.044(5) -0.007(4) -0.004(6) 0.001(5) C108 0.101(8) 0.030(5) 0.091(8) -0.009(5) 0.008(6) -0.007(5) C7DA 0.091(7) 0.024(4) 0.062(6) -0.005(4) 0.023(5) -0.008(4) C1 0.095(7) 0.032(5) 0.044(5) -0.013(4) -0.004(5) 0.000(4) N66 0.098(6) 0.033(4) 0.047(4) 0.002(3) 0.007(4) 0.007(4) C2 0.093(7) 0.025(4) 0.069(6) -0.003(4) 0.015(6) 0.000(4) C4FA 0.089(7) 0.033(5) 0.082(7) -0.001(4) 0.011(6) -0.008(4) C147 0.099(8) 0.040(5) 0.066(6) -0.012(4) -0.020(6) -0.013(5) C3FA 0.081(7) 0.036(5) 0.053(6) -0.005(4) 0.002(6) 0.006(5) N9BA 0.125(7) 0.037(4) 0.098(7) -0.011(4) 0.008(6) 0.005(4) C5LA 0.100(8) 0.033(5) 0.065(7) 0.006(4) 0.012(6) -0.006(4) C171 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C217 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C166 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C63 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C99 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C31 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) N48 0.159(9) 0.030(4) 0.068(5) -0.014(3) 0.021(5) 0.012(5) C9BA 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C176 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C1IA 0.153(4) 0.042(2) 0.117(3) -0.006(2) 0.050(3) 0.002(2) C177 0.091(8) 0.028(5) 0.076(7) 0.000(4) -0.002(6) 0.007(5) C9 0.101(9) 0.051(6) 0.082(7) -0.001(5) 0.028(7) 0.012(5) C24 0.071(8) 0.065(7) 0.121(10) -0.009(6) 0.022(7) 0.004(5) C6AA 0.089(8) 0.069(7) 0.110(10) -0.020(6) -0.001(7) 0.001(6) C2EA 0.112(9) 0.046(6) 0.080(7) -0.002(5) 0.018(7) 0.011(5) C76 0.084(7) 0.029(5) 0.085(7) 0.003(4) -0.007(6) -0.003(4) N76 0.095(6) 0.035(4) 0.059(5) -0.008(3) -0.006(4) 0.005(4) C78 0.099(8) 0.054(6) 0.067(7) 0.007(5) 0.002(6) 0.006(5) C180 0.089(8) 0.047(5) 0.070(6) 0.002(4) -0.016(6) -0.005(5) C0MA 0.108(10) 0.060(7) 0.083(8) -0.007(5) -0.017(7) 0.007(6) C4DA 0.140(12) 0.089(8) 0.052(6) 0.007(5) 0.036(7) 0.013(7) C12 0.123(10) 0.037(5) 0.045(6) -0.014(4) 0.013(6) -0.001(5) C0HA 0.101(8) 0.037(5) 0.059(7) 0.003(4) 0.008(6) 0.002(5) C16 0.135(10) 0.032(5) 0.032(5) -0.003(3) 0.006(6) -0.007(5) C19 0.123(10) 0.026(5) 0.055(6) 0.003(4) 0.009(7) 0.005(5) C20 0.096(8) 0.035(5) 0.076(7) 0.002(4) 0.017(6) 0.001(5) C36 0.103(8) 0.060(6) 0.062(7) -0.008(5) -0.003(6) 0.005(5) C126 0.171(13) 0.050(6) 0.046(6) -0.004(4) -0.029(7) -0.003(7) C1DA 0.165(13) 0.062(7) 0.054(6) -0.007(5) 0.023(8) 0.005(7) C6NA 0.116(8) 0.036(5) 0.027(5) 0.002(3) -0.012(5) 0.002(5) C5KA 0.114(9) 0.030(5) 0.050(6) 0.003(4) -0.009(6) -0.003(5) N81 0.122(7) 0.030(4) 0.037(4) -0.004(3) -0.006(4) 0.004(4) C42 0.092(7) 0.042(5) 0.043(5) 0.004(4) 0.011(5) -0.001(4) C2LA 0.112(8) 0.037(5) 0.050(6) 0.002(4) 0.013(5) -0.001(5) C5IA 0.151(11) 0.039(5) 0.042(6) -0.004(4) 0.014(6) -0.012(6) C1GA 0.136(11) 0.049(6) 0.066(7) -0.006(5) -0.003(7) 0.021(6) C1HA 0.105(10) 0.072(7) 0.099(9) -0.004(6) -0.019(8) 0.018(6) C356 0.104(10) 0.108(10) 0.131(12) -0.026(9) 0.041(9) 0.034(8) C185 0.134(12) 0.103(9) 0.073(8) -0.002(7) 0.023(8) 0.004(8) C81 0.085(8) 0.067(7) 0.085(9) -0.002(5) -0.002(7) 0.012(5) C164 0.130(11) 0.069(7) 0.056(7) 0.000(5) 0.025(7) 0.018(6) N41 0.101(7) 0.051(5) 0.060(5) -0.005(4) 0.004(5) 0.015(4) C9EA 0.121(10) 0.058(6) 0.041(6) -0.010(4) 0.001(6) 0.005(6) C93 0.109(9) 0.082(7) 0.039(5) -0.011(5) 0.015(5) 0.008(6) C8EA 0.139(11) 0.070(7) 0.064(7) -0.001(5) 0.045(7) 0.017(7) C28 0.131(10) 0.027(5) 0.074(7) 0.008(4) 0.024(7) 0.002(5) C239 0.156(11) 0.034(5) 0.043(6) -0.006(4) -0.007(6) -0.020(6) C335 0.181(14) 0.030(5) 0.071(7) 0.000(5) -0.021(9) -0.016(7) C381 0.133(11) 0.050(7) 0.128(12) 0.026(7) -0.031(9) -0.009(7) C238 0.151(12) 0.037(6) 0.078(8) -0.008(5) 0.017(8) -0.011(6) C3LA 0.091(7) 0.045(5) 0.057(6) 0.004(4) -0.026(5) -0.010(5) N137 0.104(6) 0.039(4) 0.064(5) 0.009(3) 0.005(5) -0.006(4) C2JA 0.109(9) 0.036(5) 0.078(7) 0.005(4) 0.015(7) -0.003(5) C205 0.128(11) 0.036(6) 0.130(11) 0.013(6) 0.007(8) -0.005(6) C3KA 0.151(7) 0.105(6) 0.182(9) -0.015(6) -0.026(7) -0.004(5) C4AA 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C4BA 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C225 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C254 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C84 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C187 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) N124 0.112(6) 0.035(4) 0.043(4) 0.000(3) 0.012(4) -0.003(4) C158 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C9FA 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C210 0.142(4) 0.058(2) 0.062(2) 0.0032(17) 0.031(2) -0.009(2) C32 0.114(5) 0.086(5) 0.163(7) 0.009(4) 0.030(5) -0.006(4) C7LA 0.098(8) 0.031(5) 0.074(7) -0.004(4) 0.018(6) -0.002(5) C1LA 0.146(11) 0.023(5) 0.090(8) -0.019(5) -0.049(8) 0.020(5) C8CA 0.074(7) 0.054(6) 0.083(8) -0.003(5) 0.023(6) -0.008(5) C174 0.123(10) 0.058(6) 0.076(7) 0.015(5) 0.029(7) 0.000(6) C136 0.099(8) 0.045(5) 0.065(6) -0.007(4) -0.003(6) -0.021(5) C39 0.083(7) 0.037(5) 0.049(5) -0.005(4) 0.004(5) 0.006(4) N53 0.121(7) 0.029(4) 0.053(5) 0.004(3) 0.020(4) 0.006(4) C30 0.121(9) 0.037(5) 0.045(5) 0.008(4) 0.018(6) -0.004(5) C1FA 0.148(11) 0.039(5) 0.052(6) 0.007(4) 0.014(7) 0.007(6) C11 0.100(8) 0.043(6) 0.082(8) 0.009(5) 0.021(6) 0.005(5) C37 0.162(11) 0.040(5) 0.034(6) 0.000(4) -0.003(6) 0.020(6) C3IA 0.135(11) 0.034(6) 0.084(9) -0.003(5) 0.026(8) 0.012(6) C123 0.213(15) 0.068(7) 0.045(7) 0.002(5) -0.016(8) 0.030(8) C129 0.253(17) 0.074(10) 0.107(11) 0.035(8) 0.067(12) 0.044(10) C325 0.242(15) 0.042(6) 0.059(6) -0.010(5) -0.022(7) 0.041(7) C7GA 0.161(12) 0.041(6) 0.080(7) 0.001(5) -0.015(7) 0.002(6) C111 0.162(12) 0.041(6) 0.054(7) -0.019(5) -0.041(7) 0.025(6) N106 0.147(9) 0.053(5) 0.064(6) -0.011(4) -0.025(6) 0.029(5) C7HA 0.100(9) 0.069(8) 0.122(11) 0.022(7) 0.030(8) 0.005(7) C196 0.091(9) 0.048(7) 0.231(19) -0.032(9) -0.072(11) -0.009(6) C221 0.220(19) 0.092(10) 0.059(8) 0.024(7) -0.007(10) 0.043(11) O45 0.163(10) 0.150(9) 0.075(6) -0.010(5) -0.001(6) -0.009(7) C8LA 0.170(14) 0.048(6) 0.068(8) 0.002(5) 0.056(9) 0.010(7) C5NA 0.124(10) 0.031(5) 0.072(7) -0.007(4) 0.032(7) -0.004(5) C55 0.112(9) 0.040(5) 0.075(8) 0.009(5) 0.003(7) 0.011(5) C9DA 0.111(8) 0.031(5) 0.046(6) -0.009(4) 0.013(6) 0.007(5) C3AA 0.086(9) 0.045(6) 0.084(8) -0.002(5) 0.023(7) -0.010(5) C50A 0.112(10) 0.067(7) 0.070(7) 0.019(6) 0.036(8) -0.006(7) C66 0.096(8) 0.041(5) 0.043(5) -0.007(4) 0.000(5) -0.002(5) C103 0.146(11) 0.036(5) 0.041(5) -0.006(4) 0.000(6) -0.009(5) C124 0.108(9) 0.062(6) 0.068(7) -0.009(5) 0.036(7) -0.009(6) C220 0.101(8) 0.053(6) 0.086(8) -0.016(5) 0.021(7) -0.015(5) C73 0.102(8) 0.046(5) 0.050(6) 0.002(4) -0.007(6) -0.012(5) C57 0.089(7) 0.038(5) 0.059(6) -0.009(4) 0.020(5) -0.007(4) N114 0.111(7) 0.032(4) 0.066(5) -0.004(3) 0.021(5) 0.004(4) C69 0.099(8) 0.033(5) 0.067(7) 0.000(4) -0.009(6) -0.001(5) C1AA 0.087(8) 0.041(5) 0.097(8) 0.004(5) 0.005(6) 0.003(5) C100 0.117(9) 0.047(5) 0.052(6) 0.001(4) 0.024(6) -0.012(5) C67 0.127(13) 0.145(14) 0.130(13) 0.019(10) 0.023(10) -0.014(10) C77 0.107(8) 0.040(5) 0.043(6) -0.010(4) 0.016(5) 0.011(5) C5DA 0.099(8) 0.040(5) 0.074(7) -0.003(4) 0.029(6) 0.008(5) C260 0.113(9) 0.056(6) 0.083(8) -0.026(5) 0.002(7) 0.000(6) C7CA 0.121(10) 0.040(5) 0.067(7) -0.002(4) 0.003(6) 0.009(5) C155 0.101(8) 0.043(6) 0.072(7) 0.001(5) -0.021(6) 0.003(5) C59 0.130(10) 0.038(5) 0.048(6) -0.007(4) -0.001(6) 0.006(5) N71 0.100(6) 0.043(4) 0.047(4) -0.005(3) 0.002(4) -0.003(4) C56 0.099(8) 0.037(5) 0.052(6) 0.001(4) 0.002(5) 0.001(5) C148 0.144(11) 0.042(5) 0.049(6) 0.001(4) 0.015(6) 0.005(6) C101 0.093(8) 0.054(6) 0.047(5) -0.001(4) 0.001(5) 0.008(5) O83 0.245(17) 0.101(9) 0.28(2) 0.035(11) 0.054(14) -0.040(10) C85 0.100(9) 0.069(7) 0.043(6) -0.010(4) 0.013(6) 0.001(5) C9JA 0.153(12) 0.035(6) 0.074(8) 0.003(5) -0.003(8) 0.015(6) O1KA 0.57(4) 0.145(13) 0.138(12) -0.053(11) -0.120(19) 0.051(19) C61A 0.096(8) 0.041(5) 0.080(7) 0.013(5) 0.028(6) -0.010(5) C62A 0.161(12) 0.054(6) 0.074(7) 0.006(5) 0.027(8) -0.023(7) C63A 0.146(12) 0.045(6) 0.126(11) 0.003(6) 0.093(10) -0.006(7) C64A 0.176(15) 0.044(6) 0.097(10) -0.009(6) 0.039(10) 0.009(7) C65A 0.109(9) 0.050(6) 0.073(7) 0.010(5) 0.031(7) 0.003(5) C66A 0.108(9) 0.035(5) 0.064(6) -0.006(4) 0.029(6) -0.001(5) N14A 0.118(7) 0.047(5) 0.068(6) -0.002(4) 0.040(5) -0.017(4) C67A 0.114(9) 0.050(6) 0.085(8) 0.008(5) 0.027(7) -0.014(6) C68A 0.143(11) 0.051(6) 0.062(7) -0.012(5) -0.011(7) 0.007(6) C69A 0.174(13) 0.043(6) 0.074(8) -0.004(5) 0.053(9) -0.004(7) C7AA 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C94 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C353 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C449 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C3NA 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C511 0.117(5) 0.091(4) 0.180(7) -0.008(4) -0.012(4) -0.003(3) C3BA 0.156(13) 0.158(15) 0.067(8) -0.014(8) 0.013(8) 0.009(11) C8DA 0.116(9) 0.041(6) 0.082(8) 0.003(5) 0.003(7) -0.015(6) C5CA 0.125(10) 0.050(6) 0.113(10) 0.005(6) 0.055(8) -0.008(6) C282 0.186(15) 0.050(7) 0.089(10) 0.005(6) 0.069(10) -0.018(8) C6CA 0.197(15) 0.059(7) 0.057(7) 0.001(5) 0.017(9) 0.003(8) C246 0.151(11) 0.046(6) 0.047(6) -0.006(4) 0.013(7) -0.018(6) C132 0.163(11) 0.019(4) 0.050(6) 0.003(4) 0.007(7) -0.021(5) N136 0.128(7) 0.028(4) 0.052(5) -0.001(3) 0.015(5) -0.013(4) C0NA 0.109(9) 0.024(5) 0.066(7) 0.001(4) -0.009(6) -0.006(5) C269 0.179(13) 0.038(6) 0.062(7) 0.005(5) -0.043(8) -0.002(6) C236 0.184(13) 0.038(5) 0.036(6) -0.004(4) 0.006(7) -0.021(6) C0FA 0.078(7) 0.047(5) 0.045(5) -0.005(4) -0.003(5) -0.009(4) C9KA 0.124(9) 0.043(5) 0.045(5) 0.002(4) -0.001(5) 0.003(5) C313 0.151(12) 0.057(7) 0.078(8) 0.014(5) 0.040(8) -0.024(7) C6LA 0.105(8) 0.071(7) 0.065(7) 0.000(5) 0.004(6) -0.022(6) C190 0.114(10) 0.064(7) 0.071(7) -0.007(5) 0.008(7) 0.001(6) C145 0.103(8) 0.041(5) 0.053(6) -0.001(4) 0.009(6) -0.011(5) N50 0.112(7) 0.033(4) 0.059(5) -0.005(3) 0.014(5) -0.005(4) C178 0.106(8) 0.037(5) 0.052(6) -0.006(4) -0.008(6) 0.001(5) C1CA 0.115(10) 0.055(6) 0.073(7) -0.013(5) -0.017(7) 0.001(6) C278 0.085(9) 0.076(7) 0.083(8) -0.003(6) 0.003(7) -0.002(6) C0LA 0.096(8) 0.048(6) 0.044(6) 0.002(4) 0.003(5) 0.013(5) C125 0.161(13) 0.039(6) 0.080(8) -0.001(5) -0.003(8) 0.008(7) C6IA 0.087(9) 0.098(9) 0.115(11) -0.006(7) -0.017(8) -0.016(7) C458 0.152(17) 0.089(11) 0.20(2) 0.015(12) -0.070(15) -0.018(10) C242 0.104(11) 0.072(9) 0.26(3) 0.036(12) -0.008(14) -0.022(8) C259 0.092(9) 0.088(9) 0.161(14) 0.053(9) -0.011(9) -0.031(7) C232 0.114(10) 0.044(6) 0.085(8) 0.007(5) -0.002(7) 0.007(6) N170 0.103(6) 0.036(4) 0.072(5) 0.003(4) 0.014(5) -0.012(4) C6EA 0.115(10) 0.048(6) 0.083(8) -0.005(5) 0.025(7) -0.002(6) C248 0.139(12) 0.076(8) 0.113(10) 0.027(7) 0.048(9) -0.024(8) C250 0.117(8) 0.091(7) 0.36(2) 0.032(10) 0.022(11) -0.025(6) C6GA 0.104(9) 0.045(6) 0.065(8) -0.003(5) 0.019(7) 0.002(5) C1C 0.121(10) 0.050(6) 0.041(6) 0.000(4) 0.007(6) 0.007(6) C8AA 0.101(10) 0.104(10) 0.122(11) -0.004(8) 0.019(9) -0.022(8) C7KA 0.081(8) 0.049(6) 0.085(8) 0.010(5) -0.021(6) -0.004(5) C326 0.086(9) 0.072(8) 0.126(10) 0.014(7) -0.001(8) 0.010(6) C446 0.103(11) 0.084(9) 0.173(16) -0.038(10) 0.002(10) -0.009(7) C345 0.170(17) 0.048(7) 0.190(18) -0.009(9) -0.099(14) 0.003(9) C365 0.118(11) 0.066(8) 0.116(11) -0.006(7) -0.016(9) 0.005(7) C6MA 0.144(11) 0.036(5) 0.077(8) -0.006(5) -0.045(8) -0.004(6) N67 0.143(9) 0.042(5) 0.060(6) -0.001(4) -0.010(5) -0.003(5) C4KA 0.157(13) 0.049(6) 0.069(8) -0.012(5) -0.052(8) 0.001(7) C351 0.223(18) 0.069(8) 0.071(8) 0.019(6) -0.020(11) -0.019(10) C0IA 0.153(13) 0.060(8) 0.141(14) 0.014(8) -0.083(11) -0.007(8) O4DA 0.32(2) 0.116(10) 0.27(2) 0.036(12) 0.167(19) -0.017(11) C8HA 0.122(9) 0.041(5) 0.054(6) -0.006(4) 0.005(6) -0.016(5) C17 0.096(8) 0.052(6) 0.088(8) -0.009(5) 0.002(6) -0.008(5) C1KA 0.095(8) 0.065(7) 0.076(8) -0.006(5) -0.023(6) -0.017(6) C7EA 0.158(12) 0.047(6) 0.042(5) -0.005(4) -0.016(7) -0.007(6) C72 0.101(8) 0.026(4) 0.051(6) -0.008(4) -0.018(5) 0.002(4) C128 0.128(9) 0.016(4) 0.052(6) 0.000(3) 0.005(6) 0.004(5) N69 0.104(6) 0.029(4) 0.052(4) 0.003(3) -0.023(4) -0.003(4) C5BA 0.137(10) 0.023(4) 0.051(6) 0.010(4) 0.029(6) 0.008(5) C26 0.126(9) 0.036(5) 0.036(5) 0.006(4) 0.016(5) 0.006(5) C6DA 0.106(8) 0.056(6) 0.044(5) -0.004(4) -0.009(6) 0.011(5) C9CA 0.137(10) 0.024(5) 0.077(8) -0.008(5) -0.025(7) 0.005(5) C151 0.125(10) 0.080(8) 0.060(8) -0.007(6) 0.023(7) -0.009(7) C0DA 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C5MA 0.117(13) 0.21(2) 0.134(14) 0.001(14) 0.040(11) -0.003(13) C1D 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C112 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C113 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C114 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C115 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C6 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) N24A 0.194(10) 0.029(4) 0.043(4) -0.002(3) 0.044(5) 0.004(5) C117 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C118 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C1F 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C21A 0.104(9) 0.054(6) 0.087(8) 0.023(6) 0.009(7) -0.011(6) C22A 0.139(12) 0.068(8) 0.119(11) -0.008(7) -0.005(10) -0.039(8) C23A 0.128(12) 0.109(11) 0.115(12) 0.002(8) 0.011(9) -0.041(9) C24A 0.116(11) 0.123(11) 0.112(11) 0.014(9) 0.036(9) -0.033(9) C25A 0.096(9) 0.112(10) 0.089(9) 0.029(7) 0.028(7) -0.040(7) C26A 0.092(9) 0.052(6) 0.128(11) 0.027(6) 0.008(8) -0.019(6) N6A 0.105(7) 0.055(5) 0.109(8) 0.023(5) 0.025(6) -0.015(5) C27A 0.144(12) 0.087(9) 0.108(11) 0.046(8) 0.012(10) -0.043(8) C28A 0.130(13) 0.192(17) 0.073(8) 0.036(9) 0.035(9) -0.019(11) C29A 0.087(10) 0.147(13) 0.139(14) 0.050(10) 0.036(9) -0.041(9) C183 0.116(9) 0.022(4) 0.050(6) -0.009(4) -0.018(6) -0.010(5) C184 0.109(9) 0.037(5) 0.050(6) -0.003(4) 0.012(6) 0.002(5) C191 0.111(10) 0.053(7) 0.107(10) 0.008(6) 0.018(8) 0.008(6) C291 0.128(12) 0.083(9) 0.150(14) -0.002(9) -0.016(10) 0.029(8) C266 0.133(12) 0.096(9) 0.093(10) -0.020(7) -0.052(9) 0.005(8) C175 0.196(17) 0.069(8) 0.086(9) -0.012(6) 0.009(10) 0.032(9) C186 0.084(8) 0.056(6) 0.096(9) 0.009(6) -0.012(7) 0.004(5) C2DA 0.112(9) 0.019(5) 0.094(8) 0.000(4) -0.016(7) 0.008(5) N132 0.102(6) 0.022(4) 0.073(5) 0.008(3) 0.004(5) 0.002(4) C235 0.143(11) 0.038(5) 0.054(6) 0.000(4) 0.006(7) -0.014(6) C9GA 0.154(11) 0.048(6) 0.047(6) -0.008(4) -0.003(6) -0.012(6) C253 0.212(17) 0.043(6) 0.054(7) -0.011(5) 0.002(9) -0.011(8) C41A 0.085(7) 0.048(6) 0.074(7) 0.001(5) 0.024(6) -0.011(5) C42A 0.147(12) 0.028(5) 0.112(10) -0.006(5) 0.041(9) -0.001(6) C43A 0.163(14) 0.060(7) 0.101(10) -0.015(6) 0.042(10) -0.012(8) C44A 0.138(11) 0.049(7) 0.112(10) -0.015(6) 0.017(9) -0.016(6) C45A 0.090(8) 0.060(6) 0.087(8) 0.006(5) 0.034(7) 0.001(5) C46A 0.107(9) 0.049(6) 0.076(7) -0.007(5) 0.007(7) -0.013(5) N10A 0.103(7) 0.049(5) 0.084(6) -0.005(4) 0.009(5) -0.016(4) C47A 0.085(8) 0.055(6) 0.093(8) -0.001(5) 0.035(7) -0.014(5) C48A 0.094(9) 0.070(7) 0.108(10) 0.017(6) 0.019(8) -0.007(6) C49A 0.151(13) 0.039(6) 0.120(11) -0.013(6) 0.033(10) -0.001(6) C198 0.135(13) 0.049(7) 0.103(11) -0.003(6) -0.037(11) 0.004(7) C201 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C230 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C314 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C53 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C322 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C214 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) N97 0.087(6) 0.046(4) 0.055(4) 0.008(3) 0.002(4) 0.004(4) C5JA 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C263 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C197 0.112(3) 0.0489(19) 0.085(2) 0.0061(18) 0.009(2) -0.0016(19) C90A 0.100(9) 0.046(6) 0.092(9) 0.002(5) 0.000(7) 0.001(5) C209 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C211 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C8GA 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C401 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C312 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C14 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C47 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) N1 0.097(6) 0.042(4) 0.076(5) -0.008(4) 0.011(5) -0.003(4) C0AA 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C71 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C247 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C212 0.115(9) 0.058(6) 0.053(6) 0.009(5) 0.002(6) 0.006(6) C228 0.158(13) 0.080(8) 0.078(9) -0.011(6) -0.003(8) 0.023(8) C408 0.196(17) 0.137(13) 0.064(8) -0.004(8) 0.043(10) 0.039(12) C475 0.151(14) 0.103(10) 0.092(10) 0.003(8) 0.014(9) 0.013(9) C432 0.166(14) 0.081(9) 0.079(9) -0.009(6) 0.006(9) -0.012(9) C206 0.132(11) 0.068(7) 0.069(8) -0.004(6) 0.013(7) 0.030(7) N176 0.132(8) 0.050(5) 0.076(6) 0.008(4) 0.009(6) 0.021(5) C227 0.131(11) 0.063(7) 0.089(9) -0.008(6) -0.032(8) 0.019(7) C376 0.141(13) 0.072(9) 0.152(14) -0.007(8) 0.039(11) -0.017(8) C520 0.177(17) 0.079(10) 0.157(16) -0.001(9) 0.074(14) 0.003(10) C1E 0.149(12) 0.054(7) 0.093(10) 0.013(6) 0.046(9) 0.020(7) C102 0.208(15) 0.056(7) 0.060(7) 0.000(5) 0.051(9) 0.045(8) C1N 0.200(16) 0.090(9) 0.054(7) 0.005(6) 0.025(9) 0.037(10) C104 0.140(12) 0.072(8) 0.091(9) -0.012(6) -0.019(9) 0.029(8) C1B 0.119(10) 0.072(7) 0.075(8) 0.005(6) 0.027(7) 0.003(7) C1I 0.127(10) 0.054(6) 0.055(7) -0.009(5) 0.004(6) 0.004(6) N22A 0.134(8) 0.048(5) 0.065(6) 0.008(4) 0.001(5) 0.005(5) C1J 0.150(12) 0.043(6) 0.079(8) -0.008(5) 0.014(8) 0.014(6) C1L 0.127(11) 0.088(9) 0.085(9) 0.010(7) 0.003(8) 0.020(7) C1M 0.200(17) 0.072(8) 0.083(9) -0.014(7) -0.015(10) 0.016(9) C218 0.118(10) 0.028(5) 0.060(6) -0.004(4) 0.003(6) 0.018(5) C252 0.080(7) 0.067(7) 0.088(8) 0.000(6) -0.003(7) 0.003(5) C372 0.146(14) 0.089(9) 0.105(11) -0.014(8) 0.012(9) -0.023(8) C257 0.093(8) 0.062(7) 0.109(10) -0.002(6) 0.022(7) -0.002(6) C70 0.148(13) 0.066(7) 0.090(9) -0.030(7) -0.045(9) 0.031(8) C7 0.111(9) 0.048(6) 0.070(7) -0.021(5) 0.004(7) 0.000(6) N32 0.118(7) 0.047(4) 0.044(4) -0.005(3) -0.010(4) 0.019(4) C5FA 0.138(12) 0.052(7) 0.096(9) -0.030(6) -0.016(9) 0.007(7) C35 0.165(12) 0.034(5) 0.062(6) -0.013(4) -0.008(7) -0.003(6) C396 0.127(12) 0.073(8) 0.116(11) -0.023(8) -0.031(10) -0.013(8) C219 0.142(11) 0.027(5) 0.083(8) -0.002(5) 0.022(7) 0.011(6) C294 0.134(11) 0.030(5) 0.123(10) 0.014(6) 0.032(8) 0.015(6) C265 0.218(18) 0.034(6) 0.148(13) 0.030(7) 0.116(13) 0.011(8) C467 0.177(15) 0.051(7) 0.106(10) 0.007(7) 0.051(10) 0.035(8) C330 0.170(13) 0.058(7) 0.053(7) 0.020(5) 0.032(8) 0.011(7) C4JA 0.119(9) 0.041(5) 0.059(6) 0.003(4) 0.037(6) 0.002(5) N151 0.133(8) 0.036(4) 0.052(5) 0.005(3) 0.022(5) 0.012(4) C152 0.142(10) 0.051(6) 0.029(5) -0.002(4) -0.012(6) 0.007(6) C8JA 0.171(13) 0.065(7) 0.046(6) -0.015(5) -0.006(7) 0.041(7) C318 0.201(15) 0.091(9) 0.051(7) 0.025(6) 0.064(9) 0.079(10) C237 0.129(11) 0.040(6) 0.071(8) 0.003(5) -0.009(8) 0.014(6) C240 0.104(10) 0.052(7) 0.112(10) 0.001(6) -0.008(9) 0.008(7) C241 0.094(9) 0.056(7) 0.109(10) -0.006(6) 0.001(8) -0.022(6) C243 0.091(8) 0.041(5) 0.114(9) -0.020(5) 0.010(7) 0.006(5) C255 0.089(8) 0.027(5) 0.081(7) 0.006(4) -0.012(6) 0.003(5) C258 0.130(9) 0.058(6) 0.046(5) -0.004(4) 0.002(6) 0.005(6) C1G 0.098(9) 0.073(7) 0.081(8) 0.010(6) 0.017(7) 0.021(7) C267 0.118(10) 0.036(5) 0.065(7) -0.018(4) -0.001(7) 0.000(5) C20A 0.101(10) 0.036(6) 0.127(12) 0.003(6) 0.027(9) 0.006(5) C81A 0.120(10) 0.053(6) 0.099(9) 0.002(6) 0.052(8) 0.010(6) C82A 0.182(14) 0.042(6) 0.058(6) -0.017(5) -0.014(8) 0.006(7) C83A 0.115(10) 0.069(8) 0.098(10) 0.002(6) 0.003(8) -0.008(7) C84A 0.131(11) 0.047(7) 0.143(13) -0.013(7) 0.042(10) 0.002(6) C85A 0.110(10) 0.061(7) 0.113(10) -0.012(6) 0.020(8) -0.027(6) C86A 0.128(10) 0.028(5) 0.107(9) -0.007(5) 0.043(8) 0.004(6) N18A 0.118(7) 0.025(4) 0.088(6) -0.006(4) 0.027(5) 0.000(4) C87A 0.150(12) 0.030(5) 0.096(9) 0.001(5) 0.055(9) -0.011(6) C88A 0.134(11) 0.051(6) 0.082(8) 0.009(5) 0.050(8) 0.007(6) C89A 0.111(10) 0.073(8) 0.104(10) 0.010(7) 0.024(8) -0.008(7) C279 0.104(10) 0.125(11) 0.082(9) -0.029(7) -0.006(7) -0.008(8) C71A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C72A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C73A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C74A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C75A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C76A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) N16A 0.126(7) 0.034(4) 0.091(6) 0.014(4) 0.041(6) 0.008(4) C77A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C78A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C79A 0.140(4) 0.087(3) 0.169(5) 0.022(3) 0.089(5) 0.004(3) C1A 0.27(2) 0.074(9) 0.063(8) 0.004(6) 0.038(11) -0.037(11) C2A 0.34(3) 0.097(12) 0.149(18) -0.012(11) 0.123(19) -0.041(15) C3A 0.59(6) 0.124(17) 0.092(14) -0.005(11) 0.14(2) 0.06(3) C4A 0.46(5) 0.129(18) 0.098(15) 0.010(12) 0.03(2) -0.02(2) C5A 0.40(4) 0.081(11) 0.088(13) 0.019(9) 0.030(18) 0.063(17) C6A 0.218(17) 0.053(7) 0.057(8) 0.004(6) 0.004(9) 0.011(8) N2A 0.181(11) 0.045(5) 0.089(7) 0.012(5) -0.022(7) 0.004(6) C7A 0.168(15) 0.070(8) 0.091(10) -0.001(7) -0.034(10) 0.023(9) C8A 0.209(18) 0.048(8) 0.187(19) -0.020(10) -0.092(16) 0.019(9) C9A 0.32(3) 0.090(12) 0.086(11) -0.005(9) -0.040(15) 0.064(15) C295 0.114(10) 0.048(6) 0.080(9) 0.012(5) 0.000(8) -0.013(6) C60A 0.132(11) 0.032(5) 0.055(7) -0.006(4) 0.027(7) -0.007(6) C309 0.111(11) 0.047(6) 0.109(10) 0.020(6) 0.001(9) -0.001(6) C317 0.129(12) 0.121(12) 0.118(12) 0.037(9) 0.071(10) 0.023(10) C319 0.129(11) 0.038(6) 0.077(8) 0.001(5) 0.002(8) 0.011(6) C321 0.084(8) 0.063(7) 0.076(7) -0.011(5) -0.015(6) -0.001(5) C307 0.136(11) 0.038(6) 0.098(8) 0.002(5) 0.049(8) 0.008(6) C204 0.143(12) 0.027(6) 0.191(17) -0.003(8) 0.006(12) 0.010(6) C488 0.153(13) 0.051(7) 0.135(12) 0.005(7) 0.070(11) -0.016(7) C385 0.144(12) 0.065(7) 0.088(9) -0.019(6) 0.027(8) -0.019(7) C138 0.095(8) 0.037(5) 0.073(7) 0.007(4) 0.030(6) 0.006(5) N109 0.117(7) 0.027(4) 0.081(6) 0.007(4) 0.026(5) 0.001(4) C86 0.162(12) 0.031(5) 0.044(6) 0.000(4) -0.005(6) 0.007(6) C23 0.208(15) 0.057(7) 0.037(6) -0.006(4) 0.021(8) 0.023(8) C329 0.144(12) 0.092(9) 0.095(10) 0.001(7) 0.047(9) 0.015(8) C327 0.123(11) 0.078(9) 0.124(11) -0.012(7) 0.047(9) -0.030(8) C9LA 0.144(15) 0.070(10) 0.28(3) -0.036(12) 0.080(17) -0.026(10) C8FA 0.102(12) 0.155(17) 0.22(2) -0.071(16) 0.042(12) -0.031(11) C451 0.144(15) 0.130(13) 0.112(12) -0.017(9) 0.037(11) -0.061(12) C530 0.137(14) 0.144(15) 0.125(13) -0.038(11) 0.027(12) -0.041(13) C299 0.160(16) 0.150(15) 0.124(12) 0.003(11) 0.046(11) -0.060(12) O328 0.53(4) 0.159(13) 0.088(8) -0.007(8) -0.116(15) 0.016(16) C348 0.244(19) 0.116(11) 0.043(6) 0.014(6) 0.018(9) 0.012(11) C349 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C519 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C438 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C342 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C594 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C311 0.117(4) 0.150(6) 0.143(5) 0.002(4) 0.033(4) -0.012(4) C350 0.132(12) 0.060(8) 0.171(14) -0.017(8) 0.021(10) -0.009(7) C80A 0.189(14) 0.066(7) 0.069(7) 0.007(6) 0.049(8) 0.053(8) C91A 0.090(9) 0.055(6) 0.104(10) 0.014(6) 0.029(8) 0.007(5) C92A 0.158(12) 0.041(6) 0.059(7) -0.008(5) 0.031(7) -0.001(6) C93A 0.145(12) 0.080(8) 0.066(7) -0.005(6) -0.030(8) -0.015(8) C94A 0.169(15) 0.100(11) 0.117(12) -0.039(9) 0.033(11) 0.001(9) C95A 0.096(9) 0.074(8) 0.101(9) 0.020(6) 0.029(8) -0.005(6) C96A 0.147(12) 0.038(6) 0.102(10) 0.003(5) 0.022(9) 0.002(6) N20A 0.126(8) 0.050(5) 0.084(6) 0.004(4) 0.025(6) -0.009(5) C97A 0.132(11) 0.062(7) 0.102(10) -0.007(6) 0.049(9) 0.017(7) C98A 0.092(10) 0.074(8) 0.174(15) 0.014(8) 0.036(10) 0.006(7) C99A 0.153(14) 0.064(8) 0.107(11) -0.009(7) -0.009(10) 0.001(7) C362 0.220(17) 0.073(8) 0.069(8) 0.001(6) 0.016(9) -0.009(9) C31A 0.128(11) 0.052(7) 0.107(10) 0.007(6) 0.046(9) 0.009(7) C32A 0.114(10) 0.066(7) 0.082(8) -0.012(6) 0.008(7) -0.009(6) C33A 0.109(10) 0.088(9) 0.120(11) 0.013(8) 0.005(9) 0.006(7) C34A 0.104(9) 0.061(7) 0.131(12) -0.010(7) 0.020(9) -0.012(6) C35A 0.119(10) 0.061(7) 0.093(9) -0.004(6) 0.036(8) -0.009(6) C36A 0.085(8) 0.050(6) 0.122(11) -0.010(6) 0.026(7) -0.005(5) N8A 0.116(7) 0.030(4) 0.113(8) -0.005(4) 0.031(6) -0.017(4) C37A 0.109(10) 0.038(6) 0.142(13) -0.003(6) 0.034(10) -0.001(6) C38A 0.094(9) 0.042(6) 0.145(12) -0.011(6) 0.063(8) -0.010(5) C39A 0.106(10) 0.045(6) 0.151(13) -0.017(7) 0.023(9) -0.012(6) C368 0.186(14) 0.050(6) 0.072(7) 0.000(5) 0.036(8) -0.006(7) C370 0.144(11) 0.022(5) 0.077(8) 0.007(5) 0.031(8) -0.009(6) C378 0.34(3) 0.127(14) 0.068(9) -0.003(8) 0.003(12) 0.121(17) C1K 0.094(9) 0.052(6) 0.097(10) 0.013(6) 0.032(9) -0.013(6) C40A 0.114(11) 0.042(6) 0.100(9) -0.020(5) 0.022(8) -0.011(6) C388 0.141(11) 0.074(8) 0.091(8) -0.012(6) 0.027(8) -0.011(7) C389 0.207(17) 0.126(13) 0.058(8) -0.003(7) 0.028(9) 0.010(11) C395 0.182(15) 0.115(11) 0.042(6) 0.008(6) -0.031(8) -0.007(10) C402 0.176(17) 0.135(14) 0.169(17) -0.055(12) -0.012(13) 0.057(12) C403 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C411 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C6HA 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C454 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C2HA 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C134 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) N175 0.206(11) 0.037(4) 0.045(4) -0.008(3) 0.005(6) 0.004(5) C391 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C407 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C400 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C404 0.167(14) 0.053(7) 0.072(8) -0.008(6) 0.031(10) 0.043(8) C30A 0.109(10) 0.061(7) 0.101(10) 0.001(6) 0.004(8) -0.025(6) C406 0.235(6) 0.052(2) 0.074(2) -0.0135(19) 0.034(3) -0.001(3) C70A 0.103(10) 0.061(7) 0.100(10) 0.018(7) 0.011(8) -0.010(6) C424 0.114(5) 0.086(5) 0.163(7) 0.009(4) 0.030(5) -0.006(4) C429 0.25(2) 0.038(7) 0.149(18) -0.025(8) 0.116(17) -0.031(9) C436 0.114(5) 0.086(5) 0.163(7) 0.009(4) 0.030(5) -0.006(4) C445 0.118(11) 0.070(7) 0.086(9) -0.021(6) 0.021(8) -0.010(7) C414 0.38(3) 0.048(8) 0.067(8) -0.007(6) 0.041(14) -0.003(12) C409 0.144(13) 0.049(7) 0.160(16) -0.005(8) 0.046(12) -0.013(8) C492 0.200(18) 0.046(7) 0.171(17) -0.007(9) -0.007(15) -0.007(8) C462 0.108(10) 0.057(7) 0.145(13) -0.016(7) 0.050(10) 0.003(7) C477 0.182(14) 0.034(6) 0.090(9) -0.032(5) 0.026(10) 0.000(7) N154 0.134(8) 0.024(4) 0.100(7) -0.004(4) 0.034(6) 0.002(4) C364 0.126(11) 0.046(6) 0.101(10) -0.010(6) -0.016(9) 0.002(6) C394 0.176(16) 0.069(8) 0.102(11) -0.021(7) -0.004(11) -0.006(9) C504 0.177(16) 0.058(8) 0.114(12) 0.004(7) -0.026(11) 0.007(8) C447 0.132(11) 0.081(8) 0.065(8) -0.005(6) 0.007(7) 0.016(7) C452 0.181(18) 0.30(3) 0.084(11) 0.047(14) -0.057(11) -0.102(18) C10A 0.155(16) 0.063(8) 0.129(13) -0.028(8) -0.050(12) 0.019(9) C468 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C483 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C189 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C554 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C397 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C222 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) N168 0.152(9) 0.064(6) 0.059(5) -0.016(4) -0.001(5) 0.028(5) C0KA 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C224 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C355 0.170(5) 0.063(2) 0.063(2) -0.0106(18) -0.005(2) 0.037(3) C11A 0.104(10) 0.051(6) 0.120(11) -0.018(6) -0.010(8) 0.002(6) C12A 0.128(13) 0.072(9) 0.148(14) 0.016(8) -0.035(11) -0.016(8) C13A 0.113(11) 0.069(8) 0.132(12) -0.016(8) -0.010(9) -0.004(7) C14A 0.165(15) 0.045(7) 0.155(14) -0.022(7) 0.044(12) -0.010(8) C15A 0.084(9) 0.046(6) 0.144(12) -0.003(7) -0.008(8) -0.007(5) C16A 0.146(12) 0.030(5) 0.083(8) -0.009(5) 0.033(8) -0.005(6) N4A 0.122(8) 0.017(4) 0.103(7) -0.004(4) 0.024(6) -0.002(4) C17A 0.132(11) 0.047(6) 0.098(9) -0.006(6) -0.023(9) -0.002(6) C18A 0.146(11) 0.052(6) 0.070(7) -0.007(5) 0.015(7) 0.002(6) C19A 0.160(14) 0.046(7) 0.119(11) 0.018(6) 0.070(10) 0.015(7) C485 0.187(15) 0.107(11) 0.080(8) 0.019(7) 0.030(9) -0.003(10) C494 0.127(13) 0.172(18) 0.158(17) 0.025(13) 0.019(12) -0.027(12) C0A 0.229(13) 0.265(14) 0.100(7) -0.039(8) 0.081(7) -0.094(11) C501 0.179(4) 0.058(2) 0.064(2) -0.0048(16) 0.030(2) 0.012(2) C531 0.117(8) 0.091(7) 0.36(2) 0.032(10) 0.022(11) -0.025(6) C539 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C553 0.117(8) 0.091(7) 0.36(2) 0.032(10) 0.022(11) -0.025(6) C558 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C650 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C611 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C610 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C562 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) C544 0.139(3) 0.092(2) 0.119(3) 0.017(2) 0.012(2) -0.004(2) O563 0.224(7) 0.219(8) 0.058(3) 0.012(4) 0.035(4) 0.032(6) O628 0.229(13) 0.265(14) 0.100(7) -0.039(8) 0.081(7) -0.094(11) N771 0.218(10) 0.087(6) 0.070(5) 0.007(4) 0.027(5) 0.010(6) O4AA 0.106(6) 0.055(4) 0.081(5) -0.005(3) -0.025(4) -0.011(4) O3AA 0.163(8) 0.052(4) 0.073(5) -0.019(3) -0.027(5) 0.008(4) C7JA 0.089(8) 0.044(6) 0.071(7) -0.007(5) 0.002(7) -0.012(5) O0IA 0.201(9) 0.056(4) 0.071(5) -0.006(4) -0.062(6) -0.012(5) O4BA 0.31(2) 0.143(12) 0.129(11) -0.025(9) -0.075(13) 0.001(13) O3GA 0.306(18) 0.172(11) 0.044(5) -0.002(6) 0.063(8) 0.001(12) C1BA 0.151(7) 0.105(6) 0.182(9) -0.015(6) -0.026(7) -0.004(5) C4IA 0.151(7) 0.105(6) 0.182(9) -0.015(6) -0.026(7) -0.004(5) C4MA 0.151(7) 0.105(6) 0.182(9) -0.015(6) -0.026(7) -0.004(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1490 0.1570 '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 O7CA S1 C150 106.8(3) . . ? O7CA S1 O3AA 112.2(5) . . ? O7BA S1 O7CA 113.7(5) . . ? O7BA S1 C150 106.3(4) . . ? O7BA S1 O3AA 112.7(5) . . ? O3AA S1 C150 104.3(4) . . ? O3DA S2 O6AA 114.3(5) . . ? O3DA S2 O3BA 110.9(6) . . ? O3DA S2 C1IA 106.9(4) . . ? O6AA S2 C1IA 102.6(4) . . ? O3BA S2 O6AA 110.6(5) . . ? O3BA S2 C1IA 111.3(4) . . ? C147 S3 C49 105.2(4) . . ? O10 S4 C11 107.3(4) . . ? O1FA S4 O10 114.7(6) . . ? O1FA S4 O42 114.3(5) . . ? O1FA S4 C11 103.9(4) . . ? O42 S4 O10 108.8(5) . . ? O42 S4 C11 107.1(4) . . ? O1KA S5 C9A 103.8(9) . . ? O1KA S5 O328 111.1(15) . . ? O1KA S5 O4BA 120.5(12) . . ? O328 S5 C9A 106.9(7) . . ? O4BA S5 C9A 104.9(9) . . ? O4BA S5 O328 108.6(16) . . ? C100 S6 C209 104.7(5) . . ? O9AA S7 C253 103.7(5) . . ? O161 S7 O9AA 113.0(7) . . ? O161 S7 C253 103.7(5) . . ? O45 S7 O9AA 116.8(8) . . ? O45 S7 O161 111.2(7) . . ? O45 S7 C253 107.0(5) . . ? O157 S8 C142 105.9(5) . . ? O88 S8 O157 115.0(10) . . ? O88 S8 C142 106.1(6) . . ? O3GA S8 O157 104.3(10) . . ? O3GA S8 C142 107.6(6) . . ? O3GA S8 O88 117.3(9) . . ? O1 S9 C19A 104.3(5) . . ? O164 S9 O1 115.8(6) . . ? O164 S9 C19A 106.4(5) . . ? O1BA S9 O1 109.2(7) . . ? O1BA S9 O164 111.3(7) . . ? O1BA S9 C19A 109.4(5) . . ? O33 S10 O5BA 112.0(7) . . ? O33 S10 O84 112.3(8) . . ? O33 S10 C8EA 102.9(5) . . ? O5BA S10 C8EA 106.2(4) . . ? O84 S10 O5BA 113.1(8) . . ? O84 S10 C8EA 109.6(5) . . ? C350 S11 C39A 103.7(6) . . ? C247 S13 C539 104.2(6) . . ? C5IA O4 C4DA 117.6(8) . . ? C51 O5DA C161 119.4(7) . . ? C245 O22 C418 117.5(9) . . ? C92 O24 C279 119.5(8) . . ? C7JA N27 C5 130.4(8) . . ? C0MA O2DA C8BA 116.9(8) . . ? C1F O31 C0DA 117.1(9) . . ? C19 N39 C64 126.4(7) . . ? C143 N43 C177 130.5(7) . . ? C12 N1CA C15 128.5(7) . . ? C3AA N51 C4AA 124.9(8) . . ? C2BA N52 C62 130.9(8) . . ? C1GA N55 C87 125.5(11) . . ? C183 N56 C44 125.5(8) . . ? C5LA N58 C0FA 128.0(7) . . ? C0LA N60 C7LA 131.1(8) . . ? C5NA N62 C8HA 128.8(8) . . ? C318 O68 C22 115.2(10) . . ? C550 O70 C400 121.4(9) . . ? C317 O74 C207 119.6(10) . . ? C0HA N82 C109 126.2(8) . . ? C3FA N83 C107 127.7(8) . . ? C80 N3AA C218 127.0(8) . . ? C50A N11A C51A 127.4(8) . . ? C8LA N92 C144 124.5(10) . . ? C240 N95 C2CA 126.7(10) . . ? C82 O98 C6BA 119.6(9) . . ? C1G N21A C1E 130.4(9) . . ? C395 O100 C236 121.4(10) . . ? C0IA O101 C195 116.4(10) . . ? C7KA N105 C55 133.2(9) . . ? C321 N108 C370 123.7(9) . . ? C85 N110 C159 131.8(7) . . ? C267 N111 C77 128.2(9) . . ? C255 N1AA C219 130.6(8) . . ? C49A O2GA C8AA 121.6(9) . . ? C29A O117 C323 120.6(9) . . ? C37 N118 C201 134.6(8) . . ? C6GA N121 C66 127.0(7) . . ? C309 N127 C191 126.8(10) . . ? C494 O128 C131 113.9(9) . . ? C241 N129 C8DA 129.5(9) . . ? C9DA N131 C171 123.8(8) . . ? C70A N15A C71A 128.5(10) . . ? C60A N13A C61A 126.5(9) . . ? C295 N143 C28 127.0(8) . . ? C89A O145 C1O 117.1(9) . . ? C198 N148 C403 127.5(11) . . ? C9JA N149 C125 129.2(9) . . ? C79A O150 C5GA 113.4(9) . . ? C319 N159 C20 128.8(9) . . ? C237 N163 C3IA 129.1(9) . . ? C3KA O165 C4MA 115.7(9) . . ? C435 O171 C355 118.5(10) . . ? C197 O172 C0EA 118.3(8) . . ? C396 O174 C452 118.3(12) . . ? C91A N19A C90A 129.1(8) . . ? C0A N1A C1A 124.8(11) . . ? C130 C5 N27 123.8(4) . . ? C130 C5 C46 120.0 . . ? C46 C5 N27 115.5(4) . . ? C5 C130 C29 120.0 . . ? C74 C29 C130 120.0 . . ? C29 C74 C7BA 120.0 . . ? C46 C7BA C74 120.0 . . ? C7BA C46 C5 120.0 . . ? C7BA C46 N73 120.0 . . ? N73 C46 C5 120.0 . . ? C34 N73 C46 120.0 . . ? N73 C34 C119 120.0 . . ? N73 C34 C5NA 114.7(6) . . ? C119 C34 C5NA 124.8(5) . . ? C34 C119 C2MA 120.0 . . ? C7BA C2MA C223 120.0(7) . . ? C119 C2MA C7BA 120.0 . . ? C119 C2MA C223 119.3(8) . . ? C40A N9A C41A 126.3(9) . . ? C18 C15 N1CA 126.0(4) . . ? C18 C15 C61 120.0 . . ? C61 C15 N1CA 113.3(4) . . ? C105 C18 C15 120.0 . . ? C169 C105 C18 120.0 . . ? C105 C169 C38 120.0 . . ? C61 C38 C169 120.0 . . ? C38 C61 C15 120.0 . . ? C38 C61 N37 120.0 . . ? N37 C61 C15 120.0 . . ? C135 N37 C61 120.0 . . ? N37 C135 C3FA 116.1(5) . . ? C0GA C135 N37 120.0 . . ? C0GA C135 C3FA 123.8(5) . . ? C135 C0GA C51 120.0 . . ? O5DA C51 C38 118.1(4) . . ? O5DA C51 C0GA 121.8(4) . . ? C0GA C51 C38 120.0 . . ? C30A N7A C31A 127.0(9) . . ? C413 C22 O68 111.7(11) . . ? C250 O25 C553 122.5(13) . . ? C211 N5BA C151 130.6(8) . . ? C52A C51A N11A 125.3(5) . . ? C52A C51A C56A 120.0 . . ? C56A C51A N11A 114.2(5) . . ? C51A C52A C53A 120.0 . . ? C52A C53A C54A 120.0 . . ? C55A C54A C53A 120.0 . . ? C54A C55A C56A 120.0 . . ? C55A C56A C51A 120.0 . . ? N12A C56A C51A 120.0 . . ? N12A C56A C55A 120.0 . . ? C56A N12A C57A 120.0 . . ? N12A C57A C58A 120.0 . . ? N12A C57A C60A 116.7(7) . . ? C58A C57A C60A 123.0(7) . . ? C59A C58A C57A 120.0 . . ? C55A C59A C389 123.6(7) . . ? C58A C59A C55A 120.0 . . ? C58A C59A C389 115.9(7) . . ? C429 N3CA C445 128.6(11) . . ? C1NA C44 N56 128.6(4) . . ? C1NA C44 C65 120.0 . . ? C65 C44 N56 111.3(4) . . ? C44 C1NA C163 120.0 . . ? C302 C163 C1NA 120.0 . . ? C122 C302 C163 120.0 . . ? C302 C122 C65 120.0 . . ? C122 C65 C44 120.0 . . ? N38 C65 C44 120.0 . . ? N38 C65 C122 120.0 . . ? C45 N38 C65 120.0 . . ? N38 C45 C8 120.0 . . ? N38 C45 C37 114.9(5) . . ? C8 C45 C37 124.7(5) . . ? C245 C8 C45 120.0 . . ? O22 C245 C122 116.8(5) . . ? O22 C245 C8 123.2(5) . . ? C8 C245 C122 120.0 . . ? C7AA C49 S3 108.1(9) . . ? C9HA C4CA C153 120.0 . . ? C9HA C4CA N57 124.1(4) . . ? C153 C4CA N57 114.9(4) . . ? C4CA C9HA C1EA 120.0 . . ? C79 C1EA C9HA 120.0 . . ? C1EA C79 C90 120.0 . . ? C153 C90 C79 120.0 . . ? C90 C153 C4CA 120.0 . . ? N85 C153 C4CA 120.0 . . ? N85 C153 C90 120.0 . . ? C153 N85 C167 120.0 . . ? N85 C167 C7JA 114.0(6) . . ? C9IA C167 N85 120.0 . . ? C9IA C167 C7JA 125.8(6) . . ? C167 C9IA C82 120.0 . . ? O98 C82 C90 118.3(5) . . ? O98 C82 C9IA 121.3(5) . . ? C9IA C82 C90 120.0 . . ? O3EA C2BA N52 123.9(10) . . ? O3EA C2BA C178 119.1(11) . . ? N52 C2BA C178 117.0(10) . . ? C20A N5A C21A 126.9(10) . . ? C184 N57 C4CA 132.2(7) . . ? O2DA C8BA C336 113.0(12) . . ? C404 N0AA C212 128.1(9) . . ? C141 C62 N52 125.7(5) . . ? C141 C62 C173 120.0 . . ? C173 C62 N52 114.1(5) . . ? C62 C141 C234 120.0 . . ? C170 C234 C141 120.0 . . ? C91 C170 C234 120.0 . . ? C170 C91 C173 120.0 . . ? C91 C173 C62 120.0 . . ? N125 C173 C62 120.0 . . ? N125 C173 C91 120.0 . . ? C173 N125 C288 120.0 . . ? N125 C288 C319 113.9(7) . . ? C2NA C288 N125 120.0 . . ? C2NA C288 C319 125.8(7) . . ? C207 C2NA C288 120.0 . . ? O74 C207 C91 117.4(7) . . ? O74 C207 C2NA 122.5(7) . . ? C2NA C207 C91 120.0 . . ? C58 C64 N39 126.7(4) . . ? C58 C64 C160 120.0 . . ? C160 C64 N39 112.6(4) . . ? C64 C58 C7IA 120.0 . . ? C139 C7IA C58 120.0 . . ? C7IA C139 C4 120.0 . . ? C160 C4 C139 120.0 . . ? C4 C160 C64 120.0 . . ? C4 C160 N54 120.0 . . ? N54 C160 C64 120.0 . . ? C120 N54 C160 120.0 . . ? N54 C120 C1JA 120.0 . . ? N54 C120 C3AA 117.2(6) . . ? C1JA C120 C3AA 122.6(6) . . ? C92 C1JA C120 120.0 . . ? C4 C92 O24 120.0(5) . . ? C1JA C92 O24 119.6(5) . . ? C1JA C92 C4 120.0 . . ? C81A N17A C80A 137.2(10) . . ? O98 C6BA C32 103.4(13) . . ? O11 C80 N3AA 122.6(10) . . ? O11 C80 C2AA 119.4(8) . . ? N3AA C80 C2AA 117.9(8) . . ? C88 C2CA N95 126.3(5) . . ? C88 C2CA C0CA 120.0 . . ? C0CA C2CA N95 112.9(5) . . ? C310 C88 C2CA 120.0 . . ? C88 C310 C3DA 120.0 . . ? C0BA C3DA C310 120.0 . . ? C3DA C0BA C0CA 120.0 . . ? C0BA C0CA C2CA 120.0 . . ? C0BA C0CA N107 120.0 . . ? N107 C0CA C2CA 120.0 . . ? C133 N107 C0CA 120.0 . . ? N107 C133 C8LA 119.1(6) . . ? C98 C133 N107 120.0 . . ? C98 C133 C8LA 120.8(6) . . ? C133 C98 C142 120.0 . . ? C0BA C142 S8 125.4(4) . . ? C98 C142 S8 114.5(4) . . ? C98 C142 C0BA 120.0 . . ? N55 C87 C258 113.2(13) . . ? O86 C87 N55 121.4(15) . . ? O86 C87 C258 125.3(11) . . ? C658 O96 C504 120.6(10) . . ? C384 O102 C1M 120.8(9) . . ? C89 C107 N83 126.3(4) . . ? C89 C107 C3EA 120.0 . . ? C3EA C107 N83 112.9(4) . . ? C116 C89 C107 120.0 . . ? C316 C116 C89 120.0 . . ? C116 C316 C140 120.0 . . ? C3EA C140 C316 120.0 . . ? C140 C3EA C107 120.0 . . ? N123 C3EA C107 120.0 . . ? N123 C3EA C140 120.0 . . ? C3EA N123 C43 120.0 . . ? N123 C43 C267 116.2(6) . . ? C68 C43 N123 120.0 . . ? C68 C43 C267 123.1(6) . . ? C43 C68 C110 120.0 . . ? C140 C110 C286 123.4(6) . . ? C68 C110 C140 120.0 . . ? C68 C110 C286 115.8(6) . . ? C5AA C109 N82 126.4(4) . . ? C5AA C109 C95 120.0 . . ? C95 C109 N82 113.3(4) . . ? C109 C5AA C268 120.0 . . ? C3MA C268 C5AA 120.0 . . ? C268 C3MA C3GA 120.0 . . ? C95 C3GA C3MA 120.0 . . ? C3GA C95 C109 120.0 . . ? N78 C95 C109 120.0 . . ? N78 C95 C3GA 120.0 . . ? C95 N78 C149 120.0 . . ? N78 C149 C85 115.5(6) . . ? C2KA C149 N78 120.0 . . ? C2KA C149 C85 124.3(6) . . ? C149 C2KA C131 120.0 . . ? C3GA C131 O128 118.1(6) . . ? C2KA C131 O128 121.9(6) . . ? C2KA C131 C3GA 120.0 . . ? C1K N23A C1D 131.6(10) . . ? O0BA C143 N43 125.9(10) . . ? O0BA C143 C9BA 128.0(9) . . ? N43 C143 C9BA 106.0(8) . . ? C1MA C144 N92 126.9(4) . . ? C1MA C144 C127 120.0 . . ? C127 C144 N92 112.7(4) . . ? C144 C1MA C2IA 120.0 . . ? C7NA C2IA C1MA 120.0 . . ? C2IA C7NA C3 120.0 . . ? C127 C3 C7NA 120.0 . . ? C3 C127 C144 120.0 . . ? C3 C127 N46 120.0 . . ? N46 C127 C144 120.0 . . ? C127 N46 C2AA 120.0 . . ? N46 C2AA C80 115.8(4) . . ? C10 C2AA C80 124.1(4) . . ? C10 C2AA N46 120.0 . . ? C2AA C10 C150 120.0 . . ? C3 C150 S1 124.7(3) . . ? C10 C150 S1 115.2(3) . . ? C10 C150 C3 120.0 . . ? N153 C146 C6DA 116.2(8) . . ? C10A N3A C11A 125.4(13) . . ? C156 C159 N110 125.7(4) . . ? C156 C159 C1 120.0 . . ? C1 C159 N110 113.3(4) . . ? C6JA C156 C159 120.0 . . ? C108 C6JA C156 120.0 . . ? C6JA C108 C7DA 120.0 . . ? C1 C7DA C108 120.0 . . ? C7DA C1 C159 120.0 . . ? N66 C1 C159 120.0 . . ? N66 C1 C7DA 120.0 . . ? C1 N66 C2 120.0 . . ? N66 C2 C19 114.6(6) . . ? C4FA C2 N66 120.0 . . ? C4FA C2 C19 125.1(6) . . ? C147 C4FA C2 120.0 . . ? C7DA C147 S3 119.8(3) . . ? C4FA C147 S3 119.4(3) . . ? C4FA C147 C7DA 120.0 . . ? O47 C3FA N83 126.4(9) . . ? O47 C3FA C135 119.9(9) . . ? N83 C3FA C135 113.7(9) . . ? O5DA C161 C48 106.5(10) . . ? C406 N9BA C468 127.0(12) . . ? O634 C165 C418 117.7(14) . . ? O118 C165 C418 112.5(14) . . ? O118 C165 O634 129.5(13) . . ? O6DA C5LA N58 128.4(9) . . ? O6DA C5LA C5JA 119.1(10) . . ? N58 C5LA C5JA 112.5(8) . . ? C217 C171 N131 140.0(3) . . ? C217 C171 C31 120.0 . . ? C31 C171 N131 99.2(3) . . ? C171 C217 C166 120.0 . . ? C217 C166 C63 120.0 . . ? C99 C63 C166 120.0 . . ? C63 C99 C31 120.0 . . ? C99 C31 C171 120.0 . . ? N48 C31 C171 120.0 . . ? N48 C31 C99 120.0 . . ? C31 N48 C9BA 120.0 . . ? N48 C9BA C143 133.1(5) . . ? C176 C9BA C143 106.6(5) . . ? C176 C9BA N48 120.0 . . ? C1IA C176 C9BA 120.0 . . ? C99 C1IA S2 111.60(16) . . ? C176 C1IA S2 128.38(16) . . ? C176 C1IA C99 120.0 . . ? C9 C177 N43 126.1(4) . . ? C9 C177 C76 120.0 . . ? C76 C177 N43 113.6(4) . . ? C24 C9 C177 120.0 . . ? C9 C24 C6AA 120.0 . . ? C24 C6AA C2EA 120.0 . . ? C76 C2EA C6AA 120.0 . . ? C2EA C76 C177 120.0 . . ? N76 C76 C177 120.0 . . ? N76 C76 C2EA 120.0 . . ? C76 N76 C78 120.0 . . ? N76 C78 C6GA 117.1(6) . . ? C180 C78 N76 120.0 . . ? C180 C78 C6GA 122.7(6) . . ? C78 C180 C0MA 120.0 . . ? O2DA C0MA C2EA 117.9(5) . . ? O2DA C0MA C180 121.9(5) . . ? C180 C0MA C2EA 120.0 . . ? O4 C4DA C373 110.5(11) . . ? O34 C12 N1CA 124.7(9) . . ? O34 C12 C69 117.7(10) . . ? N1CA C12 C69 117.4(9) . . ? O18 C0HA N82 127.8(10) . . ? O18 C0HA C30 118.5(9) . . ? N82 C0HA C30 113.7(8) . . ? O14 C16 C42 113.7(9) . . ? O4EA C16 O14 124.7(8) . . ? O4EA C16 C42 121.6(8) . . ? O6BA C19 N39 128.6(9) . . ? O6BA C19 C2 117.7(10) . . ? N39 C19 C2 113.7(9) . . ? C36 C20 N159 128.0(5) . . ? C36 C20 C5KA 120.0 . . ? C5KA C20 N159 111.9(5) . . ? C20 C36 C126 120.0 . . ? C1DA C126 C36 120.0 . . ? C6NA C1DA C126 120.0 . . ? C1DA C6NA C5KA 120.0 . . ? C6NA C5KA C20 120.0 . . ? N81 C5KA C20 120.0 . . ? N81 C5KA C6NA 120.0 . . ? C5KA N81 C42 120.0 . . ? N81 C42 C16 117.3(5) . . ? N81 C42 C2LA 120.0 . . ? C2LA C42 C16 122.4(5) . . ? C5IA C2LA C42 120.0 . . ? O4 C5IA C6NA 119.3(5) . . ? O4 C5IA C2LA 120.6(5) . . ? C2LA C5IA C6NA 120.0 . . ? C1HA C1GA N55 127.5(4) . . ? C1HA C1GA C164 120.0 . . ? C164 C1GA N55 111.5(5) . . ? C356 C1HA C1GA 120.0 . . ? C1HA C356 C185 120.0 . . ? C81 C185 C356 120.0 . . ? C185 C81 C164 120.0 . . ? C81 C164 C1GA 120.0 . . ? N41 C164 C1GA 120.0 . . ? N41 C164 C81 120.0 . . ? C9EA N41 C164 120.0 . . ? N41 C9EA C93 120.0 . . ? N41 C9EA C0LA 113.9(5) . . ? C93 C9EA C0LA 125.9(5) . . ? C8EA C93 C9EA 120.0 . . ? C81 C8EA S10 126.0(3) . . ? C93 C8EA S10 113.6(3) . . ? C93 C8EA C81 120.0 . . ? C239 C28 N143 127.6(4) . . ? C239 C28 C3LA 120.0 . . ? C3LA C28 N143 112.0(4) . . ? C28 C239 C335 120.0 . . ? C381 C335 C239 120.0 . . ? C238 C381 C335 120.0 . . ? C3LA C238 C381 120.0 . . ? C238 C3LA C28 120.0 . . ? C238 C3LA N137 120.0 . . ? N137 C3LA C28 120.0 . . ? C3LA N137 C2JA 120.0 . . ? N137 C2JA C237 115.0(7) . . ? C205 C2JA N137 120.0 . . ? C205 C2JA C237 124.7(7) . . ? C2JA C205 C3KA 120.0 . . ? C238 C3KA O165 118.4(6) . . ? C205 C3KA O165 121.5(6) . . ? C205 C3KA C238 120.0 . . ? C4BA C4AA N51 125.9(4) . . ? C4BA C4AA C187 120.0 . . ? C187 C4AA N51 113.3(4) . . ? C225 C4BA C4AA 120.0 . . ? C4BA C225 C254 120.0 . . ? C225 C254 C84 120.0 . . ? C187 C84 C254 120.0 . . ? C84 C187 C4AA 120.0 . . ? N124 C187 C4AA 120.0 . . ? N124 C187 C84 120.0 . . ? C158 N124 C187 120.0 . . ? N124 C158 C9FA 120.0 . . ? N124 C158 C370 117.0(6) . . ? C9FA C158 C370 122.6(6) . . ? C158 C9FA C210 120.0 . . ? C84 C210 C348 126.1(6) . . ? C9FA C210 C84 120.0 . . ? C9FA C210 C348 113.3(6) . . ? C6BA C32 C436 105.0(14) . . ? C424 C32 C6BA 113.6(13) . . ? C424 C32 C436 112.8(12) . . ? N60 C7LA C1LA 126.2(4) . . ? N60 C7LA C39 113.4(4) . . ? C1LA C7LA C39 120.0 . . ? C7LA C1LA C8CA 120.0 . . ? C1LA C8CA C174 120.0 . . ? C136 C174 C8CA 120.0 . . ? C174 C136 C39 120.0 . . ? C136 C39 C7LA 120.0 . . ? C136 C39 N53 120.0 . . ? N53 C39 C7LA 120.0 . . ? C30 N53 C39 120.0 . . ? N53 C30 C0HA 115.9(5) . . ? C1FA C30 C0HA 124.1(5) . . ? C1FA C30 N53 120.0 . . ? C30 C1FA C11 120.0 . . ? C136 C11 S4 126.6(3) . . ? C1FA C11 S4 112.7(3) . . ? C1FA C11 C136 120.0 . . ? O30 C37 N118 120.7(12) . . ? O30 C37 C45 122.0(9) . . ? N118 C37 C45 117.3(8) . . ? N163 C3IA C123 120.4(5) . . ? N163 C3IA C111 119.6(5) . . ? C123 C3IA C111 120.0 . . ? C3IA C123 C129 120.0 . . ? C123 C129 C325 120.0 . . ? C7GA C325 C129 120.0 . . ? C325 C7GA C111 120.0 . . ? C7GA C111 C3IA 120.0 . . ? N106 C111 C3IA 120.0 . . ? N106 C111 C7GA 120.0 . . ? C111 N106 C7HA 120.0 . . ? N106 C7HA C241 107.2(6) . . ? C196 C7HA N106 120.0 . . ? C196 C7HA C241 132.4(6) . . ? C7HA C196 C221 120.0 . . ? O104 C221 C7GA 133.7(6) . . ? O104 C221 C196 106.1(6) . . ? C196 C221 C7GA 120.0 . . ? O64 C8LA N92 128.3(14) . . ? O64 C8LA C133 121.0(9) . . ? N92 C8LA C133 110.5(12) . . ? C275 C48 C161 110.9(16) . . ? C479 C48 C161 115.8(14) . . ? C479 C48 C275 113.1(17) . . ? O36 C5NA N62 120.0(10) . . ? O36 C5NA C34 121.7(9) . . ? N62 C5NA C34 118.2(11) . . ? O23 C55 N105 121.2(11) . . ? O23 C55 C56 120.3(10) . . ? N105 C55 C56 118.5(10) . . ? O1AA C9DA N131 123.9(10) . . ? O1AA C9DA C235 121.5(8) . . ? N131 C9DA C235 114.6(9) . . ? N51 C3AA C120 112.6(10) . . ? O61 C3AA N51 127.6(10) . . ? O61 C3AA C120 119.7(11) . . ? N11A C50A C47A 119.0(9) . . ? O28 C50A N11A 124.8(11) . . ? O28 C50A C47A 116.2(12) . . ? C103 C66 N121 125.4(4) . . ? C103 C66 C57 120.0 . . ? C57 C66 N121 114.3(4) . . ? C124 C103 C66 120.0 . . ? C103 C124 C220 120.0 . . ? C124 C220 C73 120.0 . . ? C220 C73 C57 120.0 . . ? C73 C57 C66 120.0 . . ? N114 C57 C66 120.0 . . ? N114 C57 C73 120.0 . . ? C69 N114 C57 120.0 . . ? N114 C69 C12 114.5(6) . . ? C1AA C69 C12 125.3(6) . . ? C1AA C69 N114 120.0 . . ? C100 C1AA C69 120.0 . . ? C73 C100 S6 120.2(3) . . ? C1AA C100 S6 119.6(3) . . ? C1AA C100 C73 120.0 . . ? C5DA C77 N111 124.7(4) . . ? C5DA C77 C59 120.0 . . ? C59 C77 N111 114.7(4) . . ? C260 C5DA C77 120.0 . . ? C5DA C260 C7CA 120.0 . . ? C155 C7CA C260 120.0 . . ? C7CA C155 C59 120.0 . . ? C155 C59 C77 120.0 . . ? N71 C59 C77 120.0 . . ? N71 C59 C155 120.0 . . ? C59 N71 C56 120.0 . . ? N71 C56 C55 114.2(6) . . ? C148 C56 C55 125.4(6) . . ? C148 C56 N71 120.0 . . ? C56 C148 C101 120.0 . . ? C155 C101 C290 121.9(5) . . ? C148 C101 C155 120.0 . . ? C148 C101 C290 117.9(5) . . ? O20 C85 N110 123.6(10) . . ? O20 C85 C149 119.9(10) . . ? N110 C85 C149 116.5(8) . . ? O8CA C9JA N149 122.7(13) . . ? O8CA C9JA C86 118.9(11) . . ? N149 C9JA C86 118.4(10) . . ? C62A C61A N13A 124.7(5) . . ? C62A C61A C66A 120.0 . . ? C66A C61A N13A 114.7(5) . . ? C61A C62A C63A 120.0 . . ? C64A C63A C62A 120.0 . . ? C63A C64A C65A 120.0 . . ? C64A C65A C66A 120.0 . . ? C65A C66A C61A 120.0 . . ? N14A C66A C61A 120.0 . . ? N14A C66A C65A 120.0 . . ? C67A N14A C66A 120.0 . . ? N14A C67A C68A 120.0 . . ? N14A C67A C70A 112.0(7) . . ? C68A C67A C70A 127.6(7) . . ? C69A C68A C67A 120.0 . . ? C65A C69A C362 122.5(8) . . ? C68A C69A C65A 120.0 . . ? C68A C69A C362 117.5(8) . . ? C94 C7AA C49 121.1(9) . . ? C94 C7AA C511 120.0 . . ? C511 C7AA C49 118.9(9) . . ? C7AA C94 C353 120.0 . . ? C449 C353 C94 120.0 . . ? C3NA C449 C353 120.0 . . ? C511 C3NA C449 120.0 . . ? C3NA C511 C7AA 120.0 . . ? C279 C3BA C378 112.1(12) . . ? C279 C3BA C485 106.4(12) . . ? C485 C3BA C378 110.0(12) . . ? C5CA C8DA N129 128.3(5) . . ? C5CA C8DA C132 120.0 . . ? C132 C8DA N129 111.4(5) . . ? C8DA C5CA C282 120.0 . . ? C5CA C282 C6CA 120.0 . . ? C282 C6CA C246 120.0 . . ? C132 C246 C6CA 120.0 . . ? C246 C132 C8DA 120.0 . . ? C246 C132 N136 120.0 . . ? N136 C132 C8DA 120.0 . . ? C132 N136 C0NA 120.0 . . ? N136 C0NA C255 114.9(6) . . ? C269 C0NA N136 120.0 . . ? C269 C0NA C255 125.0(6) . . ? C0NA C269 C236 120.0 . . ? C246 C236 O100 118.5(7) . . ? C269 C236 O100 121.4(7) . . ? C269 C236 C246 120.0 . . ? C9KA C0FA N58 126.4(3) . . ? C9KA C0FA C145 120.0 . . ? C145 C0FA N58 113.2(3) . . ? C313 C9KA C0FA 120.0 . . ? C9KA C313 C6LA 120.0 . . ? C190 C6LA C313 120.0 . . ? C145 C190 C6LA 120.0 . . ? C190 C145 C0FA 120.0 . . ? C190 C145 N50 120.0 . . ? N50 C145 C0FA 120.0 . . ? C178 N50 C145 120.0 . . ? N50 C178 C2BA 114.9(6) . . ? N50 C178 C1CA 120.0 . . ? C1CA C178 C2BA 124.9(6) . . ? C278 C1CA C178 120.0 . . ? O158 C278 C190 122.0(4) . . ? O158 C278 C1CA 117.9(4) . . ? C1CA C278 C190 120.0 . . ? O57 C0LA N60 122.3(10) . . ? O57 C0LA C9EA 120.2(8) . . ? N60 C0LA C9EA 117.4(9) . . ? C6IA C125 N149 125.8(4) . . ? C6IA C125 C232 120.0 . . ? C232 C125 N149 114.0(4) . . ? C125 C6IA C458 120.0 . . ? C242 C458 C6IA 120.0 . . ? C458 C242 C259 120.0 . . ? C242 C259 C232 120.0 . . ? C259 C232 C125 120.0 . . ? N170 C232 C125 120.0 . . ? N170 C232 C259 120.0 . . ? C232 N170 C6EA 120.0 . . ? N170 C6EA C295 116.4(6) . . ? C248 C6EA N170 120.0 . . ? C248 C6EA C295 123.1(6) . . ? C6EA C248 C250 120.0 . . ? C259 C250 O25 118.7(7) . . ? C248 C250 O25 119.3(8) . . ? C248 C250 C259 120.0 . . ? O49 C6GA N121 128.0(10) . . ? O49 C6GA C78 119.0(11) . . ? N121 C6GA C78 113.0(9) . . ? O8BA C1C C117 116.6(11) . . ? O16 C1C O8BA 124.3(10) . . ? O16 C1C C117 119.1(9) . . ? C5MA C8AA O2GA 109.4(13) . . ? N105 C7KA C326 125.6(5) . . ? N105 C7KA C6MA 114.0(5) . . ? C326 C7KA C6MA 120.0 . . ? C446 C326 C7KA 120.0 . . ? C345 C446 C326 120.0 . . ? C446 C345 C365 120.0 . . ? C6MA C365 C345 120.0 . . ? C365 C6MA C7KA 120.0 . . ? C365 C6MA N67 120.0 . . ? N67 C6MA C7KA 120.0 . . ? C6MA N67 C4KA 120.0 . . ? N67 C4KA C429 111.7(10) . . ? C351 C4KA N67 120.0 . . ? C351 C4KA C429 127.5(9) . . ? C4KA C351 C0IA 120.0 . . ? O101 C0IA C365 121.5(7) . . ? O101 C0IA C351 118.5(7) . . ? C351 C0IA C365 120.0 . . ? C17 C8HA N62 127.1(4) . . ? C17 C8HA C128 120.0 . . ? C128 C8HA N62 112.6(4) . . ? C1KA C17 C8HA 120.0 . . ? C17 C1KA C7EA 120.0 . . ? C72 C7EA C1KA 120.0 . . ? C7EA C72 C128 120.0 . . ? C72 C128 C8HA 120.0 . . ? N69 C128 C8HA 120.0 . . ? N69 C128 C72 120.0 . . ? C5BA N69 C128 120.0 . . ? N69 C5BA C183 116.2(5) . . ? C26 C5BA N69 120.0 . . ? C26 C5BA C183 123.6(5) . . ? C5BA C26 C6DA 120.0 . . ? C72 C6DA C146 125.5(6) . . ? C26 C6DA C146 114.2(6) . . ? C26 C6DA C72 120.0 . . ? O15 C9CA C152 120.5(9) . . ? O0IA C9CA O15 127.1(12) . . ? O0IA C9CA C152 112.5(11) . . ? O63 C151 N5BA 123.4(12) . . ? O63 C151 C5FA 119.6(12) . . ? N5BA C151 C5FA 116.9(9) . . ? O31 C0DA C501 107.5(12) . . ? C67 C5MA C402 109.0(18) . . ? C8AA C5MA C67 114.9(15) . . ? C8AA C5MA C402 115.2(16) . . ? C112 C1D N23A 127.5(6) . . ? C112 C1D C6 120.0 . . ? C6 C1D N23A 112.4(6) . . ? C113 C112 C1D 120.0 . . ? C112 C113 C114 120.0 . . ? C115 C114 C113 120.0 . . ? C114 C115 C6 120.0 . . ? C115 C6 C1D 120.0 . . ? N24A C6 C1D 120.0 . . ? N24A C6 C115 120.0 . . ? C117 N24A C6 120.0 . . ? N24A C117 C1C 115.9(6) . . ? C118 C117 C1C 123.6(6) . . ? C118 C117 N24A 120.0 . . ? C117 C118 C1F 120.0 . . ? O31 C1F C115 119.5(7) . . ? O31 C1F C118 120.5(7) . . ? C118 C1F C115 120.0 . . ? C22A C21A N5A 123.1(5) . . ? C22A C21A C26A 120.0 . . ? C26A C21A N5A 116.7(5) . . ? C21A C22A C23A 120.0 . . ? C24A C23A C22A 120.0 . . ? C25A C24A C23A 120.0 . . ? C24A C25A C26A 120.0 . . ? C25A C26A C21A 120.0 . . ? C25A C26A N6A 120.0 . . ? N6A C26A C21A 120.0 . . ? C27A N6A C26A 120.0 . . ? N6A C27A C28A 120.0 . . ? N6A C27A C30A 116.5(7) . . ? C28A C27A C30A 123.5(7) . . ? C29A C28A C27A 120.0 . . ? O117 C29A C25A 117.3(6) . . ? O117 C29A C28A 122.7(6) . . ? C28A C29A C25A 120.0 . . ? O35 C183 N56 126.8(10) . . ? O35 C183 C5BA 121.7(8) . . ? N56 C183 C5BA 111.4(9) . . ? O72 C184 N57 123.3(9) . . ? O72 C184 C0AA 117.6(11) . . ? N57 C184 C0AA 119.1(9) . . ? C291 C191 N127 126.8(5) . . ? C291 C191 C2DA 120.0 . . ? C2DA C191 N127 112.5(5) . . ? C191 C291 C266 120.0 . . ? C175 C266 C291 120.0 . . ? C266 C175 C186 120.0 . . ? C2DA C186 C175 120.0 . . ? C186 C2DA C191 120.0 . . ? C186 C2DA N132 120.0 . . ? N132 C2DA C191 120.0 . . ? C235 N132 C2DA 120.0 . . ? N132 C235 C9DA 116.2(5) . . ? N132 C235 C9GA 120.0 . . ? C9GA C235 C9DA 123.7(5) . . ? C253 C9GA C235 120.0 . . ? C186 C253 S7 126.0(4) . . ? C9GA C253 S7 114.0(4) . . ? C9GA C253 C186 120.0 . . ? C42A C41A N9A 126.7(5) . . ? C42A C41A C46A 120.0 . . ? C46A C41A N9A 112.6(5) . . ? C43A C42A C41A 120.0 . . ? C42A C43A C44A 120.0 . . ? C45A C44A C43A 120.0 . . ? C46A C45A C44A 120.0 . . ? C45A C46A C41A 120.0 . . ? N10A C46A C41A 120.0 . . ? N10A C46A C45A 120.0 . . ? C46A N10A C47A 120.0 . . ? N10A C47A C50A 114.0(7) . . ? N10A C47A C48A 120.0 . . ? C48A C47A C50A 125.6(7) . . ? C49A C48A C47A 120.0 . . ? O2GA C49A C45A 118.0(5) . . ? O2GA C49A C48A 121.2(5) . . ? C48A C49A C45A 120.0 . . ? O101 C195 C306 108.3(13) . . ? N148 C198 C227 114.3(12) . . ? O113 C198 N148 129.2(15) . . ? O113 C198 C227 116.5(16) . . ? C230 C201 N118 125.8(4) . . ? C230 C201 C214 120.0 . . ? C214 C201 N118 113.7(4) . . ? C314 C230 C201 120.0 . . ? C53 C314 C230 120.0 . . ? C314 C53 C322 120.0 . . ? C53 C322 C214 120.0 . . ? C322 C214 C201 120.0 . . ? N97 C214 C201 120.0 . . ? N97 C214 C322 120.0 . . ? C5JA N97 C214 120.0 . . ? N97 C5JA C5LA 116.2(5) . . ? N97 C5JA C263 120.0 . . ? C263 C5JA C5LA 123.4(5) . . ? C197 C263 C5JA 120.0 . . ? O172 C197 C322 118.7(5) . . ? O172 C197 C263 121.2(5) . . ? C263 C197 C322 120.0 . . ? O21 C90A N19A 124.1(11) . . ? O21 C90A C87A 120.3(11) . . ? N19A C90A C87A 115.5(10) . . ? C349 C209 S6 103.5(11) . . ? N5BA C211 C8GA 125.5(5) . . ? N5BA C211 C47 113.9(5) . . ? C8GA C211 C47 120.0 . . ? C401 C8GA C211 120.0 . . ? C312 C401 C8GA 120.0 . . ? C401 C312 C14 120.0 . . ? C47 C14 C312 120.0 . . ? C14 C47 C211 120.0 . . ? N1 C47 C211 120.0 . . ? N1 C47 C14 120.0 . . ? C47 N1 C0AA 120.0 . . ? N1 C0AA C184 112.4(7) . . ? N1 C0AA C71 120.0 . . ? C71 C0AA C184 126.8(6) . . ? C247 C71 C0AA 120.0 . . ? C14 C247 S13 121.7(4) . . ? C71 C247 S13 118.3(4) . . ? C71 C247 C14 120.0 . . ? N0AA C212 C228 126.6(5) . . ? N0AA C212 C206 112.8(5) . . ? C228 C212 C206 120.0 . . ? C408 C228 C212 120.0 . . ? C475 C408 C228 120.0 . . ? C408 C475 C432 120.0 . . ? C475 C432 C206 120.0 . . ? C432 C206 C212 120.0 . . ? N176 C206 C212 120.0 . . ? N176 C206 C432 120.0 . . ? C206 N176 C227 120.0 . . ? N176 C227 C198 113.8(9) . . ? C376 C227 C198 126.0(9) . . ? C376 C227 N176 120.0 . . ? C227 C376 C520 120.0 . . ? O5AA C520 C432 122.9(8) . . ? O5AA C520 C376 116.4(8) . . ? C376 C520 C432 120.0 . . ? C102 C1E N21A 125.1(5) . . ? C102 C1E C1I 120.0 . . ? C1I C1E N21A 114.4(5) . . ? C1E C102 C1N 120.0 . . ? C102 C1N C104 120.0 . . ? C1B C104 C1N 120.0 . . ? C1I C1B C104 120.0 . . ? C1B C1I C1E 120.0 . . ? C1B C1I N22A 120.0 . . ? N22A C1I C1E 120.0 . . ? C1J N22A C1I 120.0 . . ? N22A C1J C1L 120.0 . . ? N22A C1J C1K 112.7(8) . . ? C1L C1J C1K 127.3(8) . . ? C1M C1L C1J 120.0 . . ? O102 C1M C1B 120.6(6) . . ? O102 C1M C1L 119.4(6) . . ? C1L C1M C1B 120.0 . . ? C252 C218 N3AA 125.2(4) . . ? C252 C218 C7 120.0 . . ? C7 C218 N3AA 114.8(4) . . ? C218 C252 C372 120.0 . . ? C252 C372 C257 120.0 . . ? C372 C257 C70 120.0 . . ? C7 C70 C257 120.0 . . ? C70 C7 C218 120.0 . . ? C70 C7 N32 120.0 . . ? N32 C7 C218 120.0 . . ? C5FA N32 C7 120.0 . . ? N32 C5FA C151 116.4(7) . . ? N32 C5FA C35 120.0 . . ? C35 C5FA C151 123.6(7) . . ? C396 C35 C5FA 120.0 . . ? O174 C396 C70 115.6(6) . . ? O174 C396 C35 124.3(6) . . ? C35 C396 C70 120.0 . . ? C294 C219 N1AA 126.5(4) . . ? C294 C219 C4JA 120.0 . . ? C4JA C219 N1AA 113.3(4) . . ? C265 C294 C219 120.0 . . ? C294 C265 C467 120.0 . . ? C330 C467 C265 120.0 . . ? C467 C330 C4JA 120.0 . . ? C330 C4JA C219 120.0 . . ? C330 C4JA N151 120.0 . . ? N151 C4JA C219 120.0 . . ? C152 N151 C4JA 120.0 . . ? N151 C152 C9CA 117.0(6) . . ? N151 C152 C8JA 120.0 . . ? C8JA C152 C9CA 122.6(6) . . ? C152 C8JA C318 120.0 . . ? C330 C318 O68 119.8(7) . . ? C8JA C318 O68 120.1(7) . . ? C8JA C318 C330 120.0 . . ? N208 C223 C2MA 111.4(13) . . ? O120 C237 N163 127.2(11) . . ? O120 C237 C2JA 119.7(13) . . ? N163 C237 C2JA 113.1(11) . . ? N95 C240 C368 119.0(14) . . ? O12 C240 N95 121.4(13) . . ? O12 C240 C368 119.6(15) . . ? N129 C241 C7HA 121.1(11) . . ? O155 C241 N129 123.5(12) . . ? O155 C241 C7HA 115.4(11) . . ? O94 C255 N1AA 122.8(11) . . ? O94 C255 C0NA 122.3(10) . . ? N1AA C255 C0NA 114.9(10) . . ? N21A C1G C97A 115.6(10) . . ? O1DA C1G N21A 124.1(12) . . ? O1DA C1G C97A 120.3(13) . . ? O89 C267 N111 125.9(10) . . ? O89 C267 C43 119.4(10) . . ? N111 C267 C43 114.4(11) . . ? O134 C20A N5A 126.2(12) . . ? O134 C20A C17A 114.2(12) . . ? N5A C20A C17A 119.5(13) . . ? C82A C81A N17A 127.3(5) . . ? C82A C81A C86A 120.0 . . ? C86A C81A N17A 112.0(5) . . ? C83A C82A C81A 120.0 . . ? C84A C83A C82A 120.0 . . ? C83A C84A C85A 120.0 . . ? C86A C85A C84A 120.0 . . ? C85A C86A C81A 120.0 . . ? C85A C86A N18A 120.0 . . ? N18A C86A C81A 120.0 . . ? C86A N18A C87A 120.0 . . ? N18A C87A C90A 115.8(7) . . ? N18A C87A C88A 120.0 . . ? C88A C87A C90A 123.8(6) . . ? C89A C88A C87A 120.0 . . ? O145 C89A C85A 116.4(6) . . ? O145 C89A C88A 123.2(6) . . ? C88A C89A C85A 120.0 . . ? O24 C279 C3BA 108.3(12) . . ? N2AA C286 C110 116.7(14) . . ? C72A C71A N15A 125.8(5) . . ? C72A C71A C76A 120.0 . . ? C76A C71A N15A 113.6(5) . . ? C73A C72A C71A 120.0 . . ? C72A C73A C74A 120.0 . . ? C73A C74A C75A 120.0 . . ? C76A C75A C74A 120.0 . . ? C75A C76A C71A 120.0 . . ? C75A C76A N16A 120.0 . . ? N16A C76A C71A 120.0 . . ? C77A N16A C76A 120.0 . . ? N16A C77A C78A 120.0 . . ? C80A C77A N16A 110.8(7) . . ? C80A C77A C78A 128.9(7) . . ? C79A C78A C77A 120.0 . . ? O150 C79A C75A 117.6(6) . . ? O150 C79A C78A 122.3(6) . . ? C78A C79A C75A 120.0 . . ? N704 C290 C101 118.3(9) . . ? C2A C1A N1A 125.9(6) . . ? C2A C1A C6A 120.0 . . ? C6A C1A N1A 113.5(6) . . ? C3A C2A C1A 120.0 . . ? C2A C3A C4A 120.0 . . ? C5A C4A C3A 120.0 . . ? C4A C5A C6A 120.0 . . ? C5A C6A C1A 120.0 . . ? N2A C6A C1A 120.0 . . ? N2A C6A C5A 120.0 . . ? C6A N2A C7A 120.0 . . ? N2A C7A C8A 120.0 . . ? N2A C7A C10A 120.4(7) . . ? C8A C7A C10A 119.2(7) . . ? C7A C8A C9A 120.0 . . ? C5A C9A S5 122.9(5) . . ? C8A C9A S5 117.0(5) . . ? C8A C9A C5A 120.0 . . ? O80 C295 N143 126.3(12) . . ? O80 C295 C6EA 120.8(12) . . ? N143 C295 C6EA 112.9(10) . . ? O93 C60A N13A 128.7(10) . . ? O93 C60A C57A 119.8(11) . . ? N13A C60A C57A 111.4(11) . . ? N127 C309 C243 113.8(12) . . ? O133 C309 N127 125.3(13) . . ? O133 C309 C243 120.8(13) . . ? O74 C317 C455 104.5(13) . . ? O7AA C319 N159 127.7(10) . . ? O7AA C319 C288 117.1(11) . . ? N159 C319 C288 115.1(11) . . ? C307 C321 N108 125.2(4) . . ? C307 C321 C138 120.0 . . ? C138 C321 N108 113.3(4) . . ? C204 C307 C321 120.0 . . ? C307 C204 C488 120.0 . . ? C204 C488 C385 120.0 . . ? C488 C385 C138 120.0 . . ? C385 C138 C321 120.0 . . ? N109 C138 C321 120.0 . . ? N109 C138 C385 120.0 . . ? C138 N109 C86 120.0 . . ? N109 C86 C9JA 109.6(5) . . ? N109 C86 C23 120.0 . . ? C23 C86 C9JA 130.0(5) . . ? C86 C23 C329 120.0 . . ? C385 C329 C466 127.2(6) . . ? C23 C329 C385 120.0 . . ? C23 C329 C466 111.0(7) . . ? C9AA C323 O117 109.7(10) . . ? C9LA C327 C299 120.0 . . ? C9LA C327 C350 120.1(10) . . ? C299 C327 C350 119.8(10) . . ? C8FA C9LA C327 120.0 . . ? C9LA C8FA C451 120.0 . . ? C530 C451 C8FA 120.0 . . ? C451 C530 C299 120.0 . . ? C327 C299 C530 120.0 . . ? C8BA C336 C654 111.7(12) . . ? C344 C336 C8BA 113.4(12) . . ? C344 C336 C654 114.1(12) . . ? O97 C344 C336 108.3(12) . . ? N18 C348 C210 122.2(12) . . ? C519 C349 C209 120.3(11) . . ? C519 C349 C311 120.0 . . ? C311 C349 C209 119.4(11) . . ? C349 C519 C438 120.0 . . ? C342 C438 C519 120.0 . . ? C438 C342 C594 120.0 . . ? C342 C594 C311 120.0 . . ? C594 C311 C349 120.0 . . ? C327 C350 S11 112.3(11) . . ? O103 C80A N17A 108.9(13) . . ? C77A C80A O103 124.2(10) . . ? C77A C80A N17A 126.8(12) . . ? N19A C91A C92A 127.0(5) . . ? N19A C91A C96A 112.5(5) . . ? C92A C91A C96A 120.0 . . ? C93A C92A C91A 120.0 . . ? C92A C93A C94A 120.0 . . ? C95A C94A C93A 120.0 . . ? C94A C95A C96A 120.0 . . ? C95A C96A C91A 120.0 . . ? C95A C96A N20A 120.0 . . ? N20A C96A C91A 120.0 . . ? C97A N20A C96A 120.0 . . ? N20A C97A C1G 114.8(7) . . ? C98A C97A C1G 124.9(7) . . ? C98A C97A N20A 120.0 . . ? C97A C98A C99A 120.0 . . ? O91 C99A C95A 120.1(6) . . ? O91 C99A C98A 119.9(6) . . ? C98A C99A C95A 120.0 . . ? C772 C360 C395 107.9(12) . . ? C106 C360 C395 110.3(12) . . ? C106 C360 C772 138.2(13) . . ? N21 C362 C69A 114.8(9) . . ? C32A C31A N7A 125.9(5) . . ? C32A C31A C36A 120.0 . . ? C36A C31A N7A 113.2(5) . . ? C31A C32A C33A 120.0 . . ? C32A C33A C34A 120.0 . . ? C35A C34A C33A 120.0 . . ? C36A C35A C34A 120.0 . . ? C35A C36A C31A 120.0 . . ? C35A C36A N8A 120.0 . . ? N8A C36A C31A 120.0 . . ? C36A N8A C37A 120.0 . . ? N8A C37A C40A 114.6(7) . . ? C38A C37A N8A 120.0 . . ? C38A C37A C40A 124.7(6) . . ? C37A C38A C39A 120.0 . . ? C35A C39A S11 122.2(4) . . ? C38A C39A S11 117.7(4) . . ? C38A C39A C35A 120.0 . . ? O59 C370 N108 129.0(11) . . ? O59 C370 C158 122.5(10) . . ? N108 C370 C158 108.5(11) . . ? O17 C373 C4DA 114.5(15) . . ? O17 C373 O200 132.9(16) . . ? O200 C373 C4DA 112.6(14) . . ? N521 C379 C441 120.1(13) . . ? O3 C1K N23A 124.2(12) . . ? O3 C1K C1J 117.7(14) . . ? N23A C1K C1J 118.0(11) . . ? O102 C384 C666 105.5(12) . . ? O138 C40A N9A 129.3(13) . . ? O138 C40A C37A 117.2(12) . . ? N9A C40A C37A 113.6(11) . . ? N771 C389 C59A 111.0(9) . . ? O100 C395 C360 113.5(13) . . ? O620 C398 C505 126.1(11) . . ? C411 C403 N148 125.5(6) . . ? C411 C403 C134 120.0 . . ? C134 C403 N148 113.5(6) . . ? C6HA C411 C403 120.0 . . ? C411 C6HA C454 120.0 . . ? C6HA C454 C2HA 120.0 . . ? C134 C2HA C454 120.0 . . ? C2HA C134 C403 120.0 . . ? C2HA C134 N175 120.0 . . ? N175 C134 C403 120.0 . . ? C391 N175 C134 120.0 . . ? N175 C391 C406 117.4(9) . . ? C407 C391 N175 120.0 . . ? C407 C391 C406 122.2(9) . . ? C391 C407 C400 120.0 . . ? O70 C400 C2HA 120.5(6) . . ? O70 C400 C407 119.3(6) . . ? C407 C400 C2HA 120.0 . . ? O166 C404 C364 109.7(14) . . ? N0AA C404 O166 130.4(12) . . ? N0AA C404 C364 119.7(12) . . ? O179 C30A N7A 131.0(12) . . ? O179 C30A C27A 116.3(12) . . ? N7A C30A C27A 112.4(12) . . ? O7IA C406 N9BA 129.4(16) . . ? O7IA C406 C391 120.1(15) . . ? N9BA C406 C391 110.5(17) . . ? O426 C413 C22 111.2(12) . . ? O8KA C413 C22 111.7(13) . . ? O8KA C413 O426 137.0(13) . . ? O22 C418 C165 106.4(12) . . ? N15A C70A C67A 116.9(12) . . ? O9 C70A N15A 127.5(12) . . ? O9 C70A C67A 115.5(12) . . ? O147 C429 C4KA 111(2) . . ? N3CA C429 O147 131.1(18) . . ? N3CA C429 C4KA 118.3(14) . . ? O171 C435 C656 111.9(12) . . ? C379 C441 C0EA 108.2(12) . . ? C414 C445 N3CA 130.0(5) . . ? C414 C445 C477 120.0 . . ? C477 C445 N3CA 109.7(5) . . ? C445 C414 C409 120.0 . . ? C492 C409 C414 120.0 . . ? C409 C492 C462 120.0 . . ? C492 C462 C477 120.0 . . ? C462 C477 C445 120.0 . . ? N154 C477 C445 120.0 . . ? N154 C477 C462 120.0 . . ? C477 N154 C364 120.0 . . ? N154 C364 C404 113.1(9) . . ? C394 C364 C404 126.2(9) . . ? C394 C364 N154 120.0 . . ? C504 C394 C364 120.0 . . ? O96 C504 C462 118.5(7) . . ? O96 C504 C394 121.5(7) . . ? C394 C504 C462 120.0 . . ? O75 C447 O2BA 123.8(13) . . ? O75 C447 C0KA 120.9(12) . . ? O2BA C447 C0KA 115.2(10) . . ? O144 C10A N3A 126.1(19) . . ? O144 C10A C7A 121.1(14) . . ? N3A C10A C7A 112.4(16) . . ? C582 C455 C317 116.1(11) . . ? C194 C455 C317 116.8(11) . . ? C194 C455 C582 127.1(12) . . ? N570 C466 C329 114.8(11) . . ? C483 C468 N9BA 123.6(5) . . ? C483 C468 C222 120.0 . . ? C222 C468 N9BA 116.2(5) . . ? C468 C483 C189 120.0 . . ? C483 C189 C554 120.0 . . ? C397 C554 C189 120.0 . . ? C554 C397 C222 120.0 . . ? C397 C222 C468 120.0 . . ? N168 C222 C468 120.0 . . ? N168 C222 C397 120.0 . . ? C0KA N168 C222 120.0 . . ? N168 C0KA C447 118.1(6) . . ? N168 C0KA C224 120.0 . . ? C224 C0KA C447 121.9(6) . . ? C355 C224 C0KA 120.0 . . ? O171 C355 C397 121.2(5) . . ? O171 C355 C224 118.8(5) . . ? C224 C355 C397 120.0 . . ? C12A C11A N3A 123.5(5) . . ? C12A C11A C16A 120.0 . . ? C16A C11A N3A 115.7(5) . . ? C11A C12A C13A 120.0 . . ? C14A C13A C12A 120.0 . . ? C15A C14A C13A 120.0 . . ? C14A C15A C16A 120.0 . . ? C15A C16A C11A 120.0 . . ? N4A C16A C11A 120.0 . . ? N4A C16A C15A 120.0 . . ? C16A N4A C17A 120.0 . . ? N4A C17A C20A 113.2(7) . . ? C18A C17A C20A 126.5(7) . . ? C18A C17A N4A 120.0 . . ? C17A C18A C19A 120.0 . . ? C15A C19A S9 127.1(3) . . ? C18A C19A S9 112.7(3) . . ? C18A C19A C15A 120.0 . . ? O128 C494 C505 104.6(13) . . ? N1A C0A C388 118.6(13) . . ? O628 C0A N1A 123.3(15) . . ? O628 C0A C388 117.8(16) . . ? O77 C501 C0DA 119.2(15) . . ? O77 C501 O563 128.2(11) . . ? O563 C501 C0DA 112.5(14) . . ? C398 C505 C494 104.8(10) . . ? C3HA C505 C398 114.4(10) . . ? C3HA C505 C494 108.7(11) . . ? O83 C531 O4DA 124.9(16) . . ? O83 C531 C553 114(3) . . ? O4DA C531 C553 121(3) . . ? C560 C538 C550 111.8(9) . . ? C560 C538 C580 114.6(9) . . ? C580 C538 C550 116.1(9) . . ? C558 C539 S13 102.4(9) . . ? O70 C550 C538 124.2(11) . . ? O25 C553 C531 113(2) . . ? C650 C558 C539 121.8(9) . . ? C650 C558 C544 120.0 . . ? C544 C558 C539 118.2(9) . . ? C611 C650 C558 120.0 . . ? C650 C611 C610 120.0 . . ? C562 C610 C611 120.0 . . ? C610 C562 C544 120.0 . . ? C562 C544 C558 120.0 . . ? O605 C582 C455 128.8(14) . . ? C536 C629 O612 106.5(10) . . ? C592 C629 C536 99.7(12) . . ? C592 C629 O612 105.6(11) . . ? C633 C629 C536 122.3(12) . . ? C633 C629 C592 102.2(12) . . ? C633 C629 O612 117.5(11) . . ? C679 C633 C629 138.1(14) . . ? O662 C639 C666 126.9(12) . . ? O590 C654 C336 115.4(13) . . ? O40 C656 O423 136.4(16) . . ? O40 C656 C435 111.3(15) . . ? O423 C656 C435 112.2(13) . . ? O96 C658 C4EA 112.7(13) . . ? C384 C666 C639 109.6(11) . . ? C384 C666 C699 105.9(11) . . ? C639 C666 C699 135.0(12) . . ? C525 C679 O459 116.2(10) . . ? C633 C679 O459 123.5(11) . . ? C633 C679 C525 116.4(12) . . ? O651 C699 C666 101.5(10) . . ? N527 C757 C4EA 110.5(13) . . ? O548 C772 C360 139.9(15) . . ? N27 C7JA C167 116.4(10) . . ? O4AA C7JA N27 123.4(10) . . ? O4AA C7JA C167 120.3(10) . . ? C323 C9AA C4GA 105.8(11) . . ? C5EA C9AA C323 113.5(11) . . ? C5EA C9AA C4GA 107.4(9) . . ? O172 C0EA C441 105.7(11) . . ? O7 C5EA C9AA 112.4(10) . . ? O145 C1O C428 97.9(10) . . ? C4IA C1BA C4MA 117.3(17) . . ? C658 C4EA C757 112.8(12) . . ? C455 C194 O5HA 108.0(14) . . ? O6FA C4GA C9AA 115.5(11) . . ? O165 C4MA C1BA 109.3(15) . . ? O150 C5GA C759 126.7(13) . . ? O667 C306 C195 116.1(15) . . ? O667 C306 O78 129.1(18) . . ? O78 C306 C195 114.8(14) . . ? O717 C3HA C505 116.4(11) . . ? 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 S1 O7CA 1.434(5) . ? S1 O7BA 1.429(6) . ? S1 C150 1.817(3) . ? S1 O3AA 1.445(6) . ? S2 O3DA 1.431(6) . ? S2 O6AA 1.440(6) . ? S2 O3BA 1.433(6) . ? S2 C1IA 1.892(6) . ? S3 C49 1.796(13) . ? S3 C147 1.763(5) . ? S4 O10 1.440(6) . ? S4 O1FA 1.423(6) . ? S4 O42 1.435(6) . ? S4 C11 1.816(4) . ? S5 O1KA 1.434(8) . ? S5 C9A 1.827(8) . ? S5 O328 1.436(7) . ? S5 O4BA 1.434(7) . ? S6 C100 1.769(5) . ? S6 C209 1.908(19) . ? S7 O9AA 1.443(6) . ? S7 O161 1.438(7) . ? S7 O45 1.426(7) . ? S7 C253 1.818(5) . ? S8 O157 1.438(7) . ? S8 C142 1.812(4) . ? S8 O88 1.436(7) . ? S8 O3GA 1.431(7) . ? S9 O1 1.445(6) . ? S9 O164 1.440(6) . ? S9 O1BA 1.428(7) . ? S9 C19A 1.820(6) . ? S10 O33 1.419(7) . ? S10 O5BA 1.431(6) . ? S10 O84 1.429(7) . ? S10 C8EA 1.817(3) . ? S11 C350 1.771(17) . ? S11 C39A 1.769(6) . ? S13 C247 1.773(7) . ? S13 C539 1.783(16) . ? O14 C16 1.345(11) . ? O6DA C5LA 1.170(11) . ? O4 C4DA 1.387(15) . ? O4 C5IA 1.373(6) . ? O8BA C1C 1.317(12) . ? O0BA C143 1.220(11) . ? O11 C80 1.247(11) . ? O6BA C19 1.213(13) . ? O5DA C51 1.367(6) . ? O5DA C161 1.429(14) . ? O15 C9CA 1.273(13) . ? O1AA C9DA 1.223(12) . ? O18 C0HA 1.218(11) . ? O3EA C2BA 1.256(13) . ? O20 C85 1.246(12) . ? O21 C90A 1.227(14) . ? O22 C245 1.369(7) . ? O22 C418 1.434(19) . ? O23 C55 1.228(13) . ? O24 C92 1.396(6) . ? O24 C279 1.419(15) . ? O8CA C9JA 1.240(13) . ? N27 C5 1.433(8) . ? N27 C7JA 1.339(13) . ? O4EA C16 1.196(12) . ? O2DA C8BA 1.468(17) . ? O2DA C0MA 1.378(7) . ? O30 C37 1.231(12) . ? O31 C0DA 1.459(18) . ? O31 C1F 1.374(7) . ? O34 C12 1.272(13) . ? O35 C183 1.183(12) . ? O36 C5NA 1.259(13) . ? N39 C64 1.417(8) . ? N39 C19 1.349(14) . ? N43 C143 1.341(13) . ? N43 C177 1.427(10) . ? N1CA C15 1.431(8) . ? N1CA C12 1.324(13) . ? O47 C3FA 1.191(11) . ? O49 C6GA 1.186(12) . ? N51 C4AA 1.420(8) . ? N51 C3AA 1.360(14) . ? N52 C2BA 1.302(14) . ? N52 C62 1.422(10) . ? N55 C87 1.450(15) . ? N55 C1GA 1.407(11) . ? N56 C44 1.424(9) . ? N56 C183 1.398(12) . ? O57 C0LA 1.262(12) . ? N58 C5LA 1.387(13) . ? N58 C0FA 1.393(9) . ? O59 C370 1.176(14) . ? N60 C7LA 1.383(10) . ? N60 C0LA 1.370(12) . ? O61 C3AA 1.161(13) . ? N62 C5NA 1.398(13) . ? N62 C8HA 1.428(8) . ? O63 C151 1.258(14) . ? O64 C8LA 1.178(16) . ? O68 C22 1.581(19) . ? O68 C318 1.409(6) . ? O70 C400 1.383(7) . ? O70 C550 1.313(15) . ? O72 C184 1.240(12) . ? O74 C207 1.358(7) . ? O74 C317 1.330(19) . ? O75 C447 1.256(13) . ? O7AA C319 1.277(14) . ? O80 C295 1.190(14) . ? N82 C109 1.452(11) . ? N82 C0HA 1.317(13) . ? N83 C107 1.456(8) . ? N83 C3FA 1.366(13) . ? O86 C87 1.221(16) . ? N3AA C80 1.369(12) . ? N3AA C218 1.426(10) . ? O89 C267 1.203(13) . ? N11A C51A 1.416(10) . ? N11A C50A 1.298(15) . ? N92 C144 1.461(10) . ? N92 C8LA 1.388(14) . ? O93 C60A 1.181(14) . ? O94 C255 1.200(12) . ? N95 C2CA 1.450(10) . ? N95 C240 1.348(17) . ? O98 C82 1.359(7) . ? O98 C6BA 1.537(18) . ? N21A C1E 1.397(12) . ? N21A C1G 1.331(16) . ? O100 C236 1.395(7) . ? O100 C395 1.380(18) . ? O101 C0IA 1.368(8) . ? O101 C195 1.53(2) . ? O103 C80A 1.403(16) . ? O104 C221 1.338(10) . ? N105 C55 1.399(14) . ? N105 C7KA 1.363(12) . ? N108 C321 1.405(9) . ? N108 C370 1.423(14) . ? N110 C159 1.424(10) . ? N110 C85 1.331(13) . ? N111 C77 1.404(9) . ? N111 C267 1.385(14) . ? N1AA C219 1.412(9) . ? N1AA C255 1.375(13) . ? O2GA C8AA 1.439(15) . ? O2GA C49A 1.373(7) . ? O117 C29A 1.361(7) . ? O117 C323 1.584(18) . ? N118 C37 1.365(13) . ? N118 C201 1.393(11) . ? O120 C237 1.222(15) . ? N121 C66 1.418(10) . ? N121 C6GA 1.347(14) . ? N127 C191 1.454(11) . ? N127 C309 1.342(16) . ? O128 C131 1.394(7) . ? O128 C494 1.330(19) . ? N129 C8DA 1.434(10) . ? N129 C241 1.353(15) . ? N131 C171 1.782(10) . ? N131 C9DA 1.383(12) . ? O133 C309 1.201(15) . ? O134 C20A 1.260(16) . ? O138 C40A 1.215(14) . ? N15A C71A 1.416(10) . ? N15A C70A 1.326(16) . ? N13A C61A 1.452(9) . ? N13A C60A 1.336(15) . ? N143 C28 1.417(11) . ? N143 C295 1.365(15) . ? O144 C10A 1.22(2) . ? O145 C89A 1.375(7) . ? O145 C1O 1.474(19) . ? O147 C429 1.31(2) . ? N148 C198 1.304(18) . ? N148 C403 1.451(11) . ? N149 C9JA 1.348(15) . ? N149 C125 1.431(12) . ? O150 C79A 1.378(7) . ? O150 C5GA 1.426(13) . ? N153 C146 1.413(9) . ? O155 C241 1.261(15) . ? O158 C278 1.351(9) . ? N159 C20 1.422(8) . ? N159 C319 1.330(15) . ? N163 C3IA 1.305(10) . ? N163 C237 1.304(16) . ? O165 C3KA 1.394(7) . ? O165 C4MA 1.48(2) . ? O166 C404 1.312(17) . ? O171 C435 1.310(16) . ? O171 C355 1.381(7) . ? O172 C197 1.366(7) . ? O172 C0EA 1.507(18) . ? O174 C396 1.366(7) . ? O174 C452 1.473(19) . ? N19A C90A 1.413(15) . ? N19A C91A 1.376(12) . ? O179 C30A 1.169(15) . ? N1A C1A 1.427(11) . ? N1A C0A 1.29(2) . ? O3 C1K 1.218(14) . ? C5 C130 1.3900 . ? C5 C46 1.3900 . ? C130 C29 1.3900 . ? C29 C74 1.3900 . ? C74 C7BA 1.3900 . ? C7BA C46 1.3900 . ? C7BA C2MA 1.3900 . ? C46 N73 1.3900 . ? N73 C34 1.3900 . ? C34 C119 1.3900 . ? C34 C5NA 1.405(13) . ? C119 C2MA 1.3900 . ? C2MA C223 1.549(16) . ? O1DA C1G 1.228(14) . ? O7 C5EA 1.395(13) . ? O9 C70A 1.253(15) . ? O12 C240 1.183(15) . ? N9A C41A 1.442(12) . ? N9A C40A 1.326(15) . ? C15 C18 1.3900 . ? C15 C61 1.3900 . ? C18 C105 1.3900 . ? C105 C169 1.3900 . ? C169 C38 1.3900 . ? C38 C61 1.3900 . ? C38 C51 1.3900 . ? C61 N37 1.3900 . ? N37 C135 1.3900 . ? C135 C0GA 1.3900 . ? C135 C3FA 1.465(10) . ? C0GA C51 1.3900 . ? O16 C1C 1.210(13) . ? O17 C373 1.187(16) . ? N7A C31A 1.452(10) . ? N7A C30A 1.289(16) . ? C22 C413 1.552(15) . ? O25 C250 1.405(7) . ? O25 C553 1.444(17) . ? N5BA C151 1.348(15) . ? N5BA C211 1.338(11) . ? O28 C50A 1.276(14) . ? C51A C52A 1.3900 . ? C51A C56A 1.3900 . ? C52A C53A 1.3900 . ? C53A C54A 1.3900 . ? C54A C55A 1.3900 . ? C55A C56A 1.3900 . ? C55A C59A 1.3900 . ? C56A N12A 1.3900 . ? N12A C57A 1.3900 . ? C57A C58A 1.3900 . ? C57A C60A 1.523(11) . ? C58A C59A 1.3900 . ? C59A C389 1.553(8) . ? O40 C656 1.112(16) . ? N3CA C429 1.29(3) . ? N3CA C445 1.466(16) . ? C44 C1NA 1.3900 . ? C44 C65 1.3900 . ? C1NA C163 1.3900 . ? C163 C302 1.3900 . ? C302 C122 1.3900 . ? C122 C65 1.3900 . ? C122 C245 1.3900 . ? C65 N38 1.3900 . ? N38 C45 1.3900 . ? C45 C8 1.3900 . ? C45 C37 1.430(14) . ? C8 C245 1.3900 . ? O7IA C406 1.14(2) . ? C49 C7AA 1.501(13) . ? O2BA C447 1.274(15) . ? C4CA C9HA 1.3900 . ? C4CA C153 1.3900 . ? C4CA N57 1.399(10) . ? C9HA C1EA 1.3900 . ? C1EA C79 1.3900 . ? C79 C90 1.3900 . ? C90 C153 1.3900 . ? C90 C82 1.3900 . ? C153 N85 1.3900 . ? N85 C167 1.3900 . ? C167 C9IA 1.3900 . ? C167 C7JA 1.436(12) . ? C9IA C82 1.3900 . ? C2BA C178 1.440(11) . ? N5A C21A 1.414(12) . ? N5A C20A 1.326(16) . ? N57 C184 1.330(13) . ? C8BA C336 1.510(7) . ? N0AA C212 1.371(13) . ? N0AA C404 1.291(18) . ? C62 C141 1.3900 . ? C62 C173 1.3900 . ? C141 C234 1.3900 . ? C234 C170 1.3900 . ? C170 C91 1.3900 . ? C91 C173 1.3900 . ? C91 C207 1.3900 . ? C173 N125 1.3900 . ? N125 C288 1.3900 . ? C288 C2NA 1.3900 . ? C288 C319 1.470(12) . ? C2NA C207 1.3900 . ? C64 C58 1.3900 . ? C64 C160 1.3900 . ? C58 C7IA 1.3900 . ? C7IA C139 1.3900 . ? C139 C4 1.3900 . ? C4 C160 1.3900 . ? C4 C92 1.3900 . ? C160 N54 1.3900 . ? N54 C120 1.3900 . ? C120 C1JA 1.3900 . ? C120 C3AA 1.477(11) . ? C1JA C92 1.3900 . ? N17A C81A 1.408(13) . ? N17A C80A 1.449(15) . ? O77 C501 1.165(16) . ? C6BA C32 1.52(2) . ? C80 C2AA 1.421(11) . ? C2CA C88 1.3900 . ? C2CA C0CA 1.3900 . ? C88 C310 1.3900 . ? C310 C3DA 1.3900 . ? C3DA C0BA 1.3900 . ? C0BA C0CA 1.3900 . ? C0BA C142 1.3900 . ? C0CA N107 1.3900 . ? N107 C133 1.3900 . ? C133 C98 1.3900 . ? C133 C8LA 1.491(17) . ? C98 C142 1.3900 . ? C87 C258 1.54(2) . ? O91 C99A 1.360(10) . ? O96 C504 1.382(7) . ? O96 C658 1.290(17) . ? O102 C1M 1.368(7) . ? O102 C384 1.320(16) . ? C107 C89 1.3900 . ? C107 C3EA 1.3900 . ? C89 C116 1.3900 . ? C116 C316 1.3900 . ? C316 C140 1.3900 . ? C140 C3EA 1.3900 . ? C140 C110 1.3900 . ? C3EA N123 1.3900 . ? N123 C43 1.3900 . ? C43 C68 1.3900 . ? C43 C267 1.494(12) . ? C68 C110 1.3900 . ? C110 C286 1.553(8) . ? C109 C5AA 1.3900 . ? C109 C95 1.3900 . ? C5AA C268 1.3900 . ? C268 C3MA 1.3900 . ? C3MA C3GA 1.3900 . ? C3GA C95 1.3900 . ? C3GA C131 1.3900 . ? C95 N78 1.3900 . ? N78 C149 1.3900 . ? C149 C2KA 1.3900 . ? C149 C85 1.422(11) . ? C2KA C131 1.3900 . ? O113 C198 1.218(16) . ? O5AA C520 1.356(11) . ? N23A C1D 1.449(11) . ? N23A C1K 1.264(15) . ? C143 C9BA 1.445(11) . ? C144 C1MA 1.3900 . ? C144 C127 1.3900 . ? C1MA C2IA 1.3900 . ? C2IA C7NA 1.3900 . ? C7NA C3 1.3900 . ? C3 C127 1.3900 . ? C3 C150 1.3900 . ? C127 N46 1.3900 . ? N46 C2AA 1.3900 . ? C2AA C10 1.3900 . ? C10 C150 1.3900 . ? C146 C6DA 1.554(9) . ? N3A C10A 1.355(18) . ? N3A C11A 1.409(12) . ? C159 C156 1.3900 . ? C159 C1 1.3900 . ? C156 C6JA 1.3900 . ? C6JA C108 1.3900 . ? C108 C7DA 1.3900 . ? C7DA C1 1.3900 . ? C7DA C147 1.3900 . ? C1 N66 1.3900 . ? N66 C2 1.3900 . ? C2 C4FA 1.3900 . ? C2 C19 1.495(10) . ? C4FA C147 1.3900 . ? C161 C48 1.524(19) . ? N9BA C406 1.35(2) . ? N9BA C468 1.447(11) . ? C165 C418 1.565(15) . ? C165 O634 1.264(16) . ? C165 O118 1.233(17) . ? C5LA C5JA 1.508(11) . ? C171 C217 1.3900 . ? C171 C31 1.3900 . ? C217 C166 1.3900 . ? C166 C63 1.3900 . ? C63 C99 1.3900 . ? C99 C31 1.3900 . ? C99 C1IA 1.3900 . ? C31 N48 1.3900 . ? N48 C9BA 1.3900 . ? C9BA C176 1.3900 . ? C176 C1IA 1.3900 . ? C177 C9 1.3900 . ? C177 C76 1.3900 . ? C9 C24 1.3900 . ? C24 C6AA 1.3900 . ? C6AA C2EA 1.3900 . ? C2EA C76 1.3900 . ? C2EA C0MA 1.3900 . ? C76 N76 1.3900 . ? N76 C78 1.3900 . ? C78 C180 1.3900 . ? C78 C6GA 1.465(11) . ? C180 C0MA 1.3900 . ? C4DA C373 1.592(19) . ? C12 C69 1.444(10) . ? C0HA C30 1.472(12) . ? C16 C42 1.454(10) . ? C20 C36 1.3900 . ? C20 C5KA 1.3900 . ? C36 C126 1.3900 . ? C126 C1DA 1.3900 . ? C1DA C6NA 1.3900 . ? C6NA C5KA 1.3900 . ? C6NA C5IA 1.3900 . ? C5KA N81 1.3900 . ? N81 C42 1.3900 . ? C42 C2LA 1.3900 . ? C2LA C5IA 1.3900 . ? N21 C362 1.404(9) . ? C1GA C1HA 1.3900 . ? C1GA C164 1.3900 . ? C1HA C356 1.3900 . ? C356 C185 1.3900 . ? C185 C81 1.3900 . ? C81 C164 1.3900 . ? C81 C8EA 1.3900 . ? C164 N41 1.3900 . ? N41 C9EA 1.3900 . ? C9EA C93 1.3900 . ? C9EA C0LA 1.429(12) . ? C93 C8EA 1.3900 . ? C28 C239 1.3900 . ? C28 C3LA 1.3900 . ? C239 C335 1.3900 . ? C335 C381 1.3900 . ? C381 C238 1.3900 . ? C238 C3LA 1.3900 . ? C238 C3KA 1.3900 . ? C3LA N137 1.3900 . ? N137 C2JA 1.3900 . ? C2JA C205 1.3900 . ? C2JA C237 1.496(13) . ? C205 C3KA 1.3900 . ? C4AA C4BA 1.3900 . ? C4AA C187 1.3900 . ? C4BA C225 1.3900 . ? C225 C254 1.3900 . ? C254 C84 1.3900 . ? C84 C187 1.3900 . ? C84 C210 1.3900 . ? C187 N124 1.3900 . ? N124 C158 1.3900 . ? C158 C9FA 1.3900 . ? C158 C370 1.508(14) . ? C9FA C210 1.3900 . ? C210 C348 1.554(8) . ? C32 C424 1.45(2) . ? C32 C436 1.57(2) . ? C7LA C1LA 1.3900 . ? C7LA C39 1.3900 . ? C1LA C8CA 1.3900 . ? C8CA C174 1.3900 . ? C174 C136 1.3900 . ? C136 C39 1.3900 . ? C136 C11 1.3900 . ? C39 N53 1.3900 . ? N53 C30 1.3900 . ? C30 C1FA 1.3900 . ? C1FA C11 1.3900 . ? C3IA C123 1.3900 . ? C3IA C111 1.3900 . ? C123 C129 1.3900 . ? C129 C325 1.3900 . ? C325 C7GA 1.3900 . ? C7GA C111 1.3900 . ? C7GA C221 1.3900 . ? C111 N106 1.3900 . ? N106 C7HA 1.3900 . ? C7HA C196 1.3900 . ? C7HA C241 1.521(14) . ? C196 C221 1.3900 . ? C48 C275 1.37(2) . ? C48 C479 1.37(2) . ? C55 C56 1.434(13) . ? C9DA C235 1.425(12) . ? C50A C47A 1.468(13) . ? C66 C103 1.3900 . ? C66 C57 1.3900 . ? C103 C124 1.3900 . ? C124 C220 1.3900 . ? C220 C73 1.3900 . ? C73 C57 1.3900 . ? C73 C100 1.3900 . ? C57 N114 1.3900 . ? N114 C69 1.3900 . ? C69 C1AA 1.3900 . ? C1AA C100 1.3900 . ? C67 C5MA 1.50(2) . ? C77 C5DA 1.3900 . ? C77 C59 1.3900 . ? C5DA C260 1.3900 . ? C260 C7CA 1.3900 . ? C7CA C155 1.3900 . ? C155 C59 1.3900 . ? C155 C101 1.3900 . ? C59 N71 1.3900 . ? N71 C56 1.3900 . ? C56 C148 1.3900 . ? C148 C101 1.3900 . ? C101 C290 1.563(8) . ? O83 C531 1.18(3) . ? C9JA C86 1.494(15) . ? C61A C62A 1.3900 . ? C61A C66A 1.3900 . ? C62A C63A 1.3900 . ? C63A C64A 1.3900 . ? C64A C65A 1.3900 . ? C65A C66A 1.3900 . ? C65A C69A 1.3900 . ? C66A N14A 1.3900 . ? N14A C67A 1.3900 . ? C67A C68A 1.3900 . ? C67A C70A 1.475(14) . ? C68A C69A 1.3900 . ? C69A C362 1.556(8) . ? O97 C344 1.272(16) . ? C7AA C94 1.3900 . ? C7AA C511 1.3900 . ? C94 C353 1.3900 . ? C353 C449 1.3900 . ? C449 C3NA 1.3900 . ? C3NA C511 1.3900 . ? C3BA C279 1.529(14) . ? C3BA C378 1.553(16) . ? C3BA C485 1.532(15) . ? C8DA C5CA 1.3900 . ? C8DA C132 1.3900 . ? C5CA C282 1.3900 . ? C282 C6CA 1.3900 . ? C6CA C246 1.3900 . ? C246 C132 1.3900 . ? C246 C236 1.3900 . ? C132 N136 1.3900 . ? N136 C0NA 1.3900 . ? C0NA C269 1.3900 . ? C0NA C255 1.450(13) . ? C269 C236 1.3900 . ? C0FA C9KA 1.3900 . ? C0FA C145 1.3900 . ? C9KA C313 1.3900 . ? C313 C6LA 1.3900 . ? C6LA C190 1.3900 . ? C190 C145 1.3900 . ? C190 C278 1.3900 . ? C145 N50 1.3900 . ? N50 C178 1.3900 . ? C178 C1CA 1.3900 . ? C1CA C278 1.3900 . ? C125 C6IA 1.3900 . ? C125 C232 1.3900 . ? C6IA C458 1.3900 . ? C458 C242 1.3900 . ? C242 C259 1.3900 . ? C259 C232 1.3900 . ? C259 C250 1.3900 . ? C232 N170 1.3900 . ? N170 C6EA 1.3900 . ? C6EA C248 1.3900 . ? C6EA C295 1.492(14) . ? C248 C250 1.3900 . ? C1C C117 1.435(12) . ? C8AA C5MA 1.42(2) . ? C7KA C326 1.3900 . ? C7KA C6MA 1.3900 . ? C326 C446 1.3900 . ? C446 C345 1.3900 . ? C345 C365 1.3900 . ? C365 C6MA 1.3900 . ? C365 C0IA 1.3900 . ? C6MA N67 1.3900 . ? N67 C4KA 1.3900 . ? C4KA C351 1.3900 . ? C4KA C429 1.47(2) . ? C351 C0IA 1.3900 . ? O4DA C531 1.37(4) . ? C8HA C17 1.3900 . ? C8HA C128 1.3900 . ? C17 C1KA 1.3900 . ? C1KA C7EA 1.3900 . ? C7EA C72 1.3900 . ? C72 C128 1.3900 . ? C72 C6DA 1.3900 . ? C128 N69 1.3900 . ? N69 C5BA 1.3900 . ? C5BA C26 1.3900 . ? C5BA C183 1.488(12) . ? C26 C6DA 1.3900 . ? C9CA C152 1.438(14) . ? C9CA O0IA 1.240(12) . ? C151 C5FA 1.426(14) . ? C0DA C501 1.493(13) . ? C5MA C402 1.63(3) . ? C1D C112 1.3900 . ? C1D C6 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C6 1.3900 . ? C115 C1F 1.3900 . ? C6 N24A 1.3900 . ? N24A C117 1.3900 . ? C117 C118 1.3900 . ? C118 C1F 1.3900 . ? C21A C22A 1.3900 . ? C21A C26A 1.3900 . ? C22A C23A 1.3900 . ? C23A C24A 1.3900 . ? C24A C25A 1.3900 . ? C25A C26A 1.3900 . ? C25A C29A 1.3900 . ? C26A N6A 1.3900 . ? N6A C27A 1.3900 . ? C27A C28A 1.3900 . ? C27A C30A 1.506(14) . ? C28A C29A 1.3900 . ? C184 C0AA 1.470(11) . ? C191 C291 1.3900 . ? C191 C2DA 1.3900 . ? C291 C266 1.3900 . ? C266 C175 1.3900 . ? C175 C186 1.3900 . ? C186 C2DA 1.3900 . ? C186 C253 1.3900 . ? C2DA N132 1.3900 . ? N132 C235 1.3900 . ? C235 C9GA 1.3900 . ? C9GA C253 1.3900 . ? C41A C42A 1.3900 . ? C41A C46A 1.3900 . ? C42A C43A 1.3900 . ? C43A C44A 1.3900 . ? C44A C45A 1.3900 . ? C45A C46A 1.3900 . ? C45A C49A 1.3900 . ? C46A N10A 1.3900 . ? N10A C47A 1.3900 . ? C47A C48A 1.3900 . ? C48A C49A 1.3900 . ? C195 C306 1.537(16) . ? C198 C227 1.493(17) . ? O200 C373 1.269(16) . ? C201 C230 1.3900 . ? C201 C214 1.3900 . ? C230 C314 1.3900 . ? C314 C53 1.3900 . ? C53 C322 1.3900 . ? C322 C214 1.3900 . ? C322 C197 1.3900 . ? C214 N97 1.3900 . ? N97 C5JA 1.3900 . ? C5JA C263 1.3900 . ? C263 C197 1.3900 . ? C90A C87A 1.452(13) . ? N208 C223 1.403(10) . ? C209 C349 1.426(16) . ? C211 C8GA 1.3900 . ? C211 C47 1.3900 . ? C8GA C401 1.3900 . ? C401 C312 1.3900 . ? C312 C14 1.3900 . ? C14 C47 1.3900 . ? C14 C247 1.3900 . ? C47 N1 1.3900 . ? N1 C0AA 1.3900 . ? C0AA C71 1.3900 . ? C71 C247 1.3900 . ? C212 C228 1.3900 . ? C212 C206 1.3900 . ? C228 C408 1.3900 . ? C408 C475 1.3900 . ? C475 C432 1.3900 . ? C432 C206 1.3900 . ? C432 C520 1.3900 . ? C206 N176 1.3900 . ? N176 C227 1.3900 . ? C227 C376 1.3900 . ? C376 C520 1.3900 . ? C1E C102 1.3900 . ? C1E C1I 1.3900 . ? C102 C1N 1.3900 . ? C1N C104 1.3900 . ? C104 C1B 1.3900 . ? C1B C1I 1.3900 . ? C1B C1M 1.3900 . ? C1I N22A 1.3900 . ? N22A C1J 1.3900 . ? C1J C1L 1.3900 . ? C1J C1K 1.468(14) . ? C1L C1M 1.3900 . ? C218 C252 1.3900 . ? C218 C7 1.3900 . ? C252 C372 1.3900 . ? C372 C257 1.3900 . ? C257 C70 1.3900 . ? C70 C7 1.3900 . ? C70 C396 1.3900 . ? C7 N32 1.3900 . ? N32 C5FA 1.3900 . ? C5FA C35 1.3900 . ? C35 C396 1.3900 . ? C219 C294 1.3900 . ? C219 C4JA 1.3900 . ? C294 C265 1.3900 . ? C265 C467 1.3900 . ? C467 C330 1.3900 . ? C330 C4JA 1.3900 . ? C330 C318 1.3900 . ? C4JA N151 1.3900 . ? N151 C152 1.3900 . ? C152 C8JA 1.3900 . ? C8JA C318 1.3900 . ? C240 C368 1.454(18) . ? C243 C309 1.500(18) . ? C1G C97A 1.463(14) . ? C20A C17A 1.499(14) . ? C81A C82A 1.3900 . ? C81A C86A 1.3900 . ? C82A C83A 1.3900 . ? C83A C84A 1.3900 . ? C84A C85A 1.3900 . ? C85A C86A 1.3900 . ? C85A C89A 1.3900 . ? C86A N18A 1.3900 . ? N18A C87A 1.3900 . ? C87A C88A 1.3900 . ? C88A C89A 1.3900 . ? C286 N2AA 1.37(2) . ? C71A C72A 1.3900 . ? C71A C76A 1.3900 . ? C72A C73A 1.3900 . ? C73A C74A 1.3900 . ? C74A C75A 1.3900 . ? C75A C76A 1.3900 . ? C75A C79A 1.3900 . ? C76A N16A 1.3900 . ? N16A C77A 1.3900 . ? C77A C78A 1.3900 . ? C77A C80A 1.225(18) . ? C78A C79A 1.3900 . ? C290 N704 1.413(9) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C5A C9A 1.3900 . ? C6A N2A 1.3900 . ? N2A C7A 1.3900 . ? C7A C8A 1.3900 . ? C7A C10A 1.48(2) . ? C8A C9A 1.3900 . ? C317 C455 1.497(12) . ? C321 C307 1.3900 . ? C321 C138 1.3900 . ? C307 C204 1.3900 . ? C204 C488 1.3900 . ? C488 C385 1.3900 . ? C385 C138 1.3900 . ? C385 C329 1.3900 . ? C138 N109 1.3900 . ? N109 C86 1.3900 . ? C86 C23 1.3900 . ? C23 C329 1.3900 . ? C329 C466 1.580(14) . ? C323 C9AA 1.516(7) . ? C327 C9LA 1.3900 . ? C327 C299 1.3900 . ? C327 C350 1.536(17) . ? C9LA C8FA 1.3900 . ? C8FA C451 1.3900 . ? C451 C530 1.3900 . ? C530 C299 1.3900 . ? C336 C344 1.510(7) . ? C336 C654 1.515(7) . ? C348 N18 1.401(9) . ? C349 C519 1.3900 . ? C349 C311 1.3900 . ? C519 C438 1.3900 . ? C438 C342 1.3900 . ? C342 C594 1.3900 . ? C594 C311 1.3900 . ? C91A C92A 1.3900 . ? C91A C96A 1.3900 . ? C92A C93A 1.3900 . ? C93A C94A 1.3900 . ? C94A C95A 1.3900 . ? C95A C96A 1.3900 . ? C95A C99A 1.3900 . ? C96A N20A 1.3900 . ? N20A C97A 1.3900 . ? C97A C98A 1.3900 . ? C98A C99A 1.3900 . ? C360 C395 1.541(14) . ? C360 C772 1.539(15) . ? C360 C106 1.536(15) . ? C31A C32A 1.3900 . ? C31A C36A 1.3900 . ? C32A C33A 1.3900 . ? C33A C34A 1.3900 . ? C34A C35A 1.3900 . ? C35A C36A 1.3900 . ? C35A C39A 1.3900 . ? C36A N8A 1.3900 . ? N8A C37A 1.3900 . ? C37A C38A 1.3900 . ? C37A C40A 1.474(15) . ? C38A C39A 1.3900 . ? C379 C441 1.536(15) . ? C379 N521 1.303(17) . ? C384 C666 1.507(8) . ? C388 C0A 1.515(16) . ? C389 N771 1.399(9) . ? C398 C505 1.519(10) . ? C398 O620 1.479(13) . ? C403 C411 1.3900 . ? C403 C134 1.3900 . ? C411 C6HA 1.3900 . ? C6HA C454 1.3900 . ? C454 C2HA 1.3900 . ? C2HA C134 1.3900 . ? C2HA C400 1.3900 . ? C134 N175 1.3900 . ? N175 C391 1.3900 . ? C391 C407 1.3900 . ? C391 C406 1.527(18) . ? C407 C400 1.3900 . ? C404 C364 1.462(15) . ? C413 O426 1.289(12) . ? C413 O8KA 1.146(12) . ? O423 C656 1.288(17) . ? C428 C1O 1.748(15) . ? C435 C656 1.68(2) . ? C441 C0EA 1.544(15) . ? C445 C414 1.3900 . ? C445 C477 1.3900 . ? C414 C409 1.3900 . ? C409 C492 1.3900 . ? C492 C462 1.3900 . ? C462 C477 1.3900 . ? C462 C504 1.3900 . ? C477 N154 1.3900 . ? N154 C364 1.3900 . ? C364 C394 1.3900 . ? C394 C504 1.3900 . ? C447 C0KA 1.418(15) . ? C455 C582 1.477(10) . ? C455 C194 1.465(12) . ? O459 C679 1.447(10) . ? C466 N570 1.410(9) . ? C468 C483 1.3900 . ? C468 C222 1.3900 . ? C483 C189 1.3900 . ? C189 C554 1.3900 . ? C554 C397 1.3900 . ? C397 C222 1.3900 . ? C397 C355 1.3900 . ? C222 N168 1.3900 . ? N168 C0KA 1.3900 . ? C0KA C224 1.3900 . ? C224 C355 1.3900 . ? C11A C12A 1.3900 . ? C11A C16A 1.3900 . ? C12A C13A 1.3900 . ? C13A C14A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? C15A C19A 1.3900 . ? C16A N4A 1.3900 . ? N4A C17A 1.3900 . ? C17A C18A 1.3900 . ? C18A C19A 1.3900 . ? C494 C505 1.551(12) . ? C0A O628 1.244(15) . ? C501 O563 1.308(17) . ? C505 C3HA 1.514(12) . ? C525 C679 1.387(7) . ? N527 C757 1.281(17) . ? C531 C553 1.549(17) . ? C536 C629 1.387(7) . ? C538 C550 1.516(7) . ? C538 C560 1.510(7) . ? C538 C580 1.512(7) . ? C539 C558 1.592(16) . ? O548 C772 1.165(16) . ? C558 C650 1.3900 . ? C558 C544 1.3900 . ? C650 C611 1.3900 . ? C611 C610 1.3900 . ? C610 C562 1.3900 . ? C562 C544 1.3900 . ? C582 O605 1.391(14) . ? O590 C654 1.189(16) . ? C592 C629 1.387(7) . ? O612 C629 1.447(10) . ? C629 C633 1.385(7) . ? C633 C679 1.382(7) . ? C639 O662 1.402(13) . ? C639 C666 1.507(7) . ? O651 C699 1.392(13) . ? C658 C4EA 1.534(12) . ? C666 C699 1.514(7) . ? O667 C306 1.240(15) . ? O717 C3HA 1.439(13) . ? C757 C4EA 1.536(12) . ? C759 C5GA 1.504(15) . ? O4AA C7JA 1.218(12) . ? C9AA C5EA 1.514(7) . ? C9AA C4GA 1.522(8) . ? C1BA C4IA 1.486(17) . ? C1BA C4MA 1.560(16) . ? C194 O5HA 1.470(15) . ? O6FA C4GA 1.393(13) . ? O78 C306 1.362(15) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S3 C49 C7AA C94 -53.2(10) . . . . ? S3 C49 C7AA C511 127.6(8) . . . . ? S6 C209 C349 C519 -106.5(10) . . . . ? S6 C209 C349 C311 80.5(12) . . . . ? S13 C539 C558 C650 56.6(10) . . . . ? S13 C539 C558 C544 -121.5(7) . . . . ? O14 C16 C42 N81 3.6(8) . . . . ? O14 C16 C42 C2LA -170.7(4) . . . . ? O3DA S2 C1IA C99 74.5(5) . . . . ? O3DA S2 C1IA C176 -107.4(5) . . . . ? O6DA C5LA C5JA N97 -167.4(6) . . . . ? O6DA C5LA C5JA C263 19.7(10) . . . . ? O1 S9 C19A C15A -69.6(6) . . . . ? O1 S9 C19A C18A 114.8(5) . . . . ? O7CA S1 C150 C3 57.4(5) . . . . ? O7CA S1 C150 C10 -120.9(4) . . . . ? O6AA S2 C1IA C99 -165.0(4) . . . . ? O6AA S2 C1IA C176 13.2(5) . . . . ? O4 C4DA C373 O17 2.8(15) . . . . ? O4 C4DA C373 O200 -178.4(11) . . . . ? O9AA S7 C253 C186 -59.6(7) . . . . ? O9AA S7 C253 C9GA 121.6(6) . . . . ? O8BA C1C C117 N24A 3.9(9) . . . . ? O8BA C1C C117 C118 -167.9(5) . . . . ? O0BA C143 C9BA N48 -161.8(7) . . . . ? O0BA C143 C9BA C176 25.4(10) . . . . ? O10 S4 C11 C136 70.6(5) . . . . ? O10 S4 C11 C1FA -100.4(4) . . . . ? O11 C80 C2AA N46 -165.8(6) . . . . ? O11 C80 C2AA C10 16.5(9) . . . . ? O5DA C161 C48 C275 172.6(15) . . . . ? O5DA C161 C48 C479 -56.7(17) . . . . ? O15 C9CA C152 N151 -1.0(10) . . . . ? O15 C9CA C152 C8JA -173.8(6) . . . . ? O1FA S4 C11 C136 -51.3(5) . . . . ? O1FA S4 C11 C1FA 137.7(4) . . . . ? O1AA C9DA C235 N132 -162.7(6) . . . . ? O1AA C9DA C235 C9GA 18.8(10) . . . . ? O18 C0HA C30 N53 -163.2(6) . . . . ? O18 C0HA C30 C1FA 18.6(10) . . . . ? O3EA C2BA C178 N50 -166.2(6) . . . . ? O3EA C2BA C178 C1CA 19.8(10) . . . . ? O21 C90A C87A N18A -167.1(7) . . . . ? O21 C90A C87A C88A 20.3(11) . . . . ? O23 C55 C56 N71 -168.1(7) . . . . ? O23 C55 C56 C148 19.4(11) . . . . ? O3BA S2 C1IA C99 -46.7(5) . . . . ? O3BA S2 C1IA C176 131.4(5) . . . . ? O8CA C9JA C86 N109 -168.5(7) . . . . ? O8CA C9JA C86 C23 18.5(11) . . . . ? N27 C5 C130 C29 169.7(5) . . . . ? N27 C5 C46 C7BA -170.5(5) . . . . ? N27 C5 C46 N73 9.5(5) . . . . ? O4EA C16 C42 N81 -176.9(7) . . . . ? O4EA C16 C42 C2LA 8.8(10) . . . . ? O2DA C8BA C336 C344 -51.3(17) . . . . ? O2DA C8BA C336 C654 79.4(15) . . . . ? O31 C0DA C501 O77 6.2(15) . . . . ? O31 C0DA C501 O563 -175.0(11) . . . . ? O33 S10 C8EA C81 -60.0(7) . . . . ? O33 S10 C8EA C93 127.2(6) . . . . ? O34 C12 C69 N114 -173.5(6) . . . . ? O34 C12 C69 C1AA 12.0(10) . . . . ? N39 C64 C58 C7IA 169.6(5) . . . . ? N39 C64 C160 C4 -171.0(4) . . . . ? N39 C64 C160 N54 9.0(4) . . . . ? O5BA S10 C8EA C81 57.8(7) . . . . ? O5BA S10 C8EA C93 -115.1(6) . . . . ? O42 S4 C11 C136 -172.7(4) . . . . ? O42 S4 C11 C1FA 16.3(4) . . . . ? N43 C143 C9BA N48 14.6(9) . . . . ? N43 C143 C9BA C176 -158.3(5) . . . . ? N43 C177 C9 C24 172.8(5) . . . . ? N43 C177 C76 C2EA -173.6(5) . . . . ? N43 C177 C76 N76 6.4(5) . . . . ? N1CA C15 C18 C105 169.8(5) . . . . ? N1CA C15 C61 C38 -171.0(4) . . . . ? N1CA C15 C61 N37 9.0(4) . . . . ? N1CA C12 C69 N114 12.2(9) . . . . ? N1CA C12 C69 C1AA -162.3(6) . . . . ? N51 C4AA C4BA C225 169.0(5) . . . . ? N51 C4AA C187 C84 -170.3(5) . . . . ? N51 C4AA C187 N124 9.7(5) . . . . ? N52 C2BA C178 N50 14.9(9) . . . . ? N52 C2BA C178 C1CA -159.0(6) . . . . ? N52 C62 C141 C234 174.1(6) . . . . ? N52 C62 C173 C91 -174.8(5) . . . . ? N52 C62 C173 N125 5.2(5) . . . . ? N55 C1GA C1HA C356 167.9(6) . . . . ? N55 C1GA C164 C81 -169.7(5) . . . . ? N55 C1GA C164 N41 10.3(5) . . . . ? N56 C44 C1NA C163 175.0(5) . . . . ? N56 C44 C65 C122 -175.8(4) . . . . ? N56 C44 C65 N38 4.2(4) . . . . ? N58 C5LA C5JA N97 11.4(8) . . . . ? N58 C5LA C5JA C263 -161.5(5) . . . . ? N58 C0FA C9KA C313 172.3(5) . . . . ? N58 C0FA C145 C190 -173.3(5) . . . . ? N58 C0FA C145 N50 6.8(5) . . . . ? N60 C7LA C1LA C8CA 171.8(5) . . . . ? N60 C7LA C39 C136 -172.8(5) . . . . ? N60 C7LA C39 N53 7.2(5) . . . . ? N62 C8HA C17 C1KA 172.9(5) . . . . ? N62 C8HA C128 C72 -173.9(4) . . . . ? N62 C8HA C128 N69 6.1(4) . . . . ? O63 C151 C5FA N32 -170.0(8) . . . . ? O63 C151 C5FA C35 11.5(13) . . . . ? O68 C22 C413 O426 -175.6(11) . . . . ? O68 C22 C413 O8KA 4.6(16) . . . . ? O72 C184 C0AA N1 -169.2(6) . . . . ? O72 C184 C0AA C71 21.1(10) . . . . ? O74 C317 C455 C582 104.8(10) . . . . ? O74 C317 C455 C194 -74.8(18) . . . . ? O75 C447 C0KA N168 9.1(13) . . . . ? O75 C447 C0KA C224 -169.6(8) . . . . ? N82 C109 C5AA C268 173.2(6) . . . . ? N82 C109 C95 C3GA -174.1(5) . . . . ? N82 C109 C95 N78 5.9(5) . . . . ? N82 C0HA C30 N53 18.6(8) . . . . ? N82 C0HA C30 C1FA -159.6(5) . . . . ? N83 C107 C89 C116 169.0(6) . . . . ? N83 C107 C3EA C140 -170.4(5) . . . . ? N83 C107 C3EA N123 9.6(5) . . . . ? N3AA C80 C2AA N46 17.5(8) . . . . ? N3AA C80 C2AA C10 -160.2(5) . . . . ? N3AA C218 C252 C372 176.6(5) . . . . ? N3AA C218 C7 C70 -176.9(5) . . . . ? N3AA C218 C7 N32 3.1(5) . . . . ? N11A C51A C52A C53A 171.9(7) . . . . ? N11A C51A C56A C55A -172.7(6) . . . . ? N11A C51A C56A N12A 7.3(6) . . . . ? N11A C50A C47A N10A 9.3(11) . . . . ? N11A C50A C47A C48A -163.8(7) . . . . ? N92 C144 C1MA C2IA 172.1(5) . . . . ? N92 C144 C127 C3 -173.1(5) . . . . ? N92 C144 C127 N46 6.9(5) . . . . ? N95 C2CA C88 C310 169.5(6) . . . . ? N95 C2CA C0CA C0BA -170.8(5) . . . . ? N95 C2CA C0CA N107 9.2(5) . . . . ? O7BA S1 C150 C3 179.1(4) . . . . ? O7BA S1 C150 C10 0.8(4) . . . . ? O98 C6BA C32 C424 66.4(17) . . . . ? O98 C6BA C32 C436 -169.9(11) . . . . ? N21A C1E C102 C1N 171.3(6) . . . . ? N21A C1E C1I C1B -172.2(6) . . . . ? N21A C1E C1I N22A 7.8(6) . . . . ? N21A C1G C97A N20A 15.3(11) . . . . ? N21A C1G C97A C98A -158.5(7) . . . . ? O101 C195 C306 O667 10(2) . . . . ? O101 C195 C306 O78 -171.1(16) . . . . ? N105 C55 C56 N71 11.2(9) . . . . ? N105 C55 C56 C148 -161.3(6) . . . . ? N105 C7KA C326 C446 172.3(6) . . . . ? N105 C7KA C6MA C365 -173.2(5) . . . . ? N105 C7KA C6MA N67 6.8(5) . . . . ? N108 C321 C307 C204 165.0(5) . . . . ? N108 C321 C138 C385 -166.7(5) . . . . ? N108 C321 C138 N109 13.3(5) . . . . ? N110 C159 C156 C6JA 167.6(5) . . . . ? N110 C159 C1 C7DA -169.1(4) . . . . ? N110 C159 C1 N66 10.9(4) . . . . ? N111 C77 C5DA C260 170.2(5) . . . . ? N111 C77 C59 C155 -171.1(4) . . . . ? N111 C77 C59 N71 8.9(4) . . . . ? N1AA C219 C294 C265 174.0(6) . . . . ? N1AA C219 C4JA C330 -174.7(5) . . . . ? N1AA C219 C4JA N151 5.3(5) . . . . ? O2GA C8AA C5MA C67 -174.3(15) . . . . ? O2GA C8AA C5MA C402 58(2) . . . . ? O117 C323 C9AA C5EA -44.4(16) . . . . ? O117 C323 C9AA C4GA -161.9(11) . . . . ? N118 C201 C230 C314 171.9(6) . . . . ? N118 C201 C214 C322 -172.8(5) . . . . ? N118 C201 C214 N97 7.2(5) . . . . ? N121 C66 C103 C124 173.1(5) . . . . ? N121 C66 C57 C73 -173.9(5) . . . . ? N121 C66 C57 N114 6.1(5) . . . . ? N127 C191 C291 C266 170.0(5) . . . . ? N127 C191 C2DA C186 -171.3(4) . . . . ? N127 C191 C2DA N132 8.7(4) . . . . ? O128 C494 C505 C398 82.4(15) . . . . ? O128 C494 C505 C3HA -154.8(13) . . . . ? N129 C8DA C5CA C282 173.3(5) . . . . ? N129 C8DA C132 C246 -174.3(5) . . . . ? N129 C8DA C132 N136 5.7(5) . . . . ? N131 C171 C217 C166 167.2(6) . . . . ? N131 C171 C31 C99 -171.7(4) . . . . ? N131 C171 C31 N48 8.3(4) . . . . ? N131 C9DA C235 N132 18.3(8) . . . . ? N131 C9DA C235 C9GA -160.1(5) . . . . ? O134 C20A C17A N4A -171.9(7) . . . . ? O134 C20A C17A C18A 14.3(11) . . . . ? N15A C71A C72A C73A 170.9(7) . . . . ? N15A C71A C76A C75A -171.9(6) . . . . ? N15A C71A C76A N16A 8.1(6) . . . . ? N13A C61A C62A C63A 170.5(5) . . . . ? N13A C61A C66A C65A -171.4(5) . . . . ? N13A C61A C66A N14A 8.6(5) . . . . ? N143 C28 C239 C335 171.9(6) . . . . ? N143 C28 C3LA C238 -173.1(5) . . . . ? N143 C28 C3LA N137 6.9(5) . . . . ? N148 C198 C227 N176 14.2(11) . . . . ? N148 C198 C227 C376 -161.8(7) . . . . ? N148 C403 C411 C6HA 168.1(6) . . . . ? N148 C403 C134 C2HA -169.5(5) . . . . ? N148 C403 C134 N175 10.5(5) . . . . ? N149 C9JA C86 N109 12.2(9) . . . . ? N149 C9JA C86 C23 -160.9(6) . . . . ? N149 C125 C6IA C458 174.9(6) . . . . ? N149 C125 C232 C259 -175.5(5) . . . . ? N149 C125 C232 N170 4.5(5) . . . . ? N153 C146 C6DA C72 88.3(12) . . . . ? N153 C146 C6DA C26 -85.6(12) . . . . ? O157 S8 C142 C0BA 61.2(10) . . . . ? O157 S8 C142 C98 -116.1(9) . . . . ? N159 C20 C36 C126 175.4(5) . . . . ? N159 C20 C5KA C6NA -176.1(5) . . . . ? N159 C20 C5KA N81 3.9(5) . . . . ? O161 S7 C253 C186 58.6(6) . . . . ? O161 S7 C253 C9GA -120.1(5) . . . . ? N163 C3IA C123 C129 178.6(6) . . . . ? N163 C3IA C111 C7GA -178.6(6) . . . . ? N163 C3IA C111 N106 1.4(6) . . . . ? O164 S9 C19A C15A 53.3(6) . . . . ? O164 S9 C19A C18A -122.3(5) . . . . ? O166 C404 C364 N154 -164.8(6) . . . . ? O166 C404 C364 C394 25.1(10) . . . . ? O171 C435 C656 O40 2.5(17) . . . . ? O171 C435 C656 O423 -176.3(12) . . . . ? N19A C90A C87A N18A 10.0(9) . . . . ? N19A C90A C87A C88A -162.6(6) . . . . ? N19A C91A C92A C93A 171.3(6) . . . . ? N19A C91A C96A C95A -172.5(5) . . . . ? N19A C91A C96A N20A 7.5(5) . . . . ? N1A C1A C2A C3A 170.9(8) . . . . ? N1A C1A C6A C5A -171.9(7) . . . . ? N1A C1A C6A N2A 8.1(7) . . . . ? C5 N27 C7JA C167 -174.7(6) . . . . ? C5 N27 C7JA O4AA 5.5(15) . . . . ? C5 C130 C29 C74 0.0 . . . . ? C5 C46 N73 C34 180.0 . . . . ? C130 C5 C46 C7BA 0.0 . . . . ? C130 C5 C46 N73 180.0 . . . . ? C130 C29 C74 C7BA 0.0 . . . . ? C29 C74 C7BA C46 0.0 . . . . ? C29 C74 C7BA C2MA 180.0 . . . . ? C74 C7BA C46 C5 0.0 . . . . ? C74 C7BA C46 N73 180.0 . . . . ? C74 C7BA C2MA C119 180.0 . . . . ? C74 C7BA C2MA C223 9.9(9) . . . . ? C7BA C46 N73 C34 0.0 . . . . ? C7BA C2MA C223 N208 -136.9(12) . . . . ? C46 C5 C130 C29 0.0 . . . . ? C46 C7BA C2MA C119 0.0 . . . . ? C46 C7BA C2MA C223 -170.1(9) . . . . ? C46 N73 C34 C119 0.0 . . . . ? C46 N73 C34 C5NA -172.5(5) . . . . ? N73 C34 C119 C2MA 0.0 . . . . ? N73 C34 C5NA O36 -168.7(7) . . . . ? N73 C34 C5NA N62 8.4(9) . . . . ? C34 C119 C2MA C7BA 0.0 . . . . ? C34 C119 C2MA C223 170.2(9) . . . . ? C119 C34 C5NA O36 19.3(11) . . . . ? C119 C34 C5NA N62 -163.7(5) . . . . ? C119 C2MA C223 N208 52.9(17) . . . . ? C2MA C7BA C46 C5 180.0 . . . . ? C2MA C7BA C46 N73 0.0 . . . . ? O1DA C1G C97A N20A -164.5(8) . . . . ? O1DA C1G C97A C98A 21.7(13) . . . . ? N9A C41A C42A C43A 170.0(6) . . . . ? N9A C41A C46A C45A -171.3(5) . . . . ? N9A C41A C46A N10A 8.7(5) . . . . ? C15 N1CA C12 O34 7.6(13) . . . . ? C15 N1CA C12 C69 -178.6(6) . . . . ? C15 C18 C105 C169 0.0 . . . . ? C15 C61 N37 C135 180.0 . . . . ? C18 C15 C61 C38 0.0 . . . . ? C18 C15 C61 N37 180.0 . . . . ? C18 C105 C169 C38 0.0 . . . . ? C105 C169 C38 C61 0.0 . . . . ? C105 C169 C38 C51 180.0 . . . . ? C169 C38 C61 C15 0.0 . . . . ? C169 C38 C61 N37 180.0 . . . . ? C169 C38 C51 O5DA 3.4(5) . . . . ? C169 C38 C51 C0GA 180.0 . . . . ? C38 C61 N37 C135 0.0 . . . . ? C61 C15 C18 C105 0.0 . . . . ? C61 C38 C51 O5DA -176.6(5) . . . . ? C61 C38 C51 C0GA 0.0 . . . . ? C61 N37 C135 C0GA 0.0 . . . . ? C61 N37 C135 C3FA -176.2(5) . . . . ? N37 C135 C0GA C51 0.0 . . . . ? N37 C135 C3FA O47 -169.1(6) . . . . ? N37 C135 C3FA N83 13.0(8) . . . . ? C135 C0GA C51 O5DA 176.4(6) . . . . ? C135 C0GA C51 C38 0.0 . . . . ? C0GA C135 C3FA O47 14.8(10) . . . . ? C0GA C135 C3FA N83 -163.1(5) . . . . ? C51 O5DA C161 C48 178.4(9) . . . . ? C51 C38 C61 C15 180.0 . . . . ? C51 C38 C61 N37 0.0 . . . . ? O16 C1C C117 N24A -176.1(7) . . . . ? O16 C1C C117 C118 12.0(11) . . . . ? N7A C31A C32A C33A 168.8(6) . . . . ? N7A C31A C36A C35A -170.2(6) . . . . ? N7A C31A C36A N8A 9.8(6) . . . . ? C22 O68 C318 C330 -173.2(8) . . . . ? C22 O68 C318 C8JA 9.5(10) . . . . ? N5BA C151 C5FA N32 12.9(11) . . . . ? N5BA C151 C5FA C35 -165.6(7) . . . . ? N5BA C211 C8GA C401 170.0(7) . . . . ? N5BA C211 C47 C14 -171.1(7) . . . . ? N5BA C211 C47 N1 8.9(7) . . . . ? O28 C50A C47A N10A -170.3(8) . . . . ? O28 C50A C47A C48A 16.6(12) . . . . ? C51A N11A C50A O28 3.5(18) . . . . ? C51A N11A C50A C47A -176.0(8) . . . . ? C51A C52A C53A C54A 0.0 . . . . ? C51A C56A N12A C57A 180.0 . . . . ? C52A C51A C56A C55A 0.0 . . . . ? C52A C51A C56A N12A 180.0 . . . . ? C52A C53A C54A C55A 0.0 . . . . ? C53A C54A C55A C56A 0.0 . . . . ? C53A C54A C55A C59A 180.0 . . . . ? C54A C55A C56A C51A 0.0 . . . . ? C54A C55A C56A N12A 180.0 . . . . ? C54A C55A C59A C58A 180.0 . . . . ? C54A C55A C59A C389 8.8(8) . . . . ? C55A C56A N12A C57A 0.0 . . . . ? C55A C59A C389 N771 -121.3(10) . . . . ? C56A C51A C52A C53A 0.0 . . . . ? C56A C55A C59A C58A 0.0 . . . . ? C56A C55A C59A C389 -171.2(8) . . . . ? C56A N12A C57A C58A 0.0 . . . . ? C56A N12A C57A C60A -174.4(6) . . . . ? N12A C57A C58A C59A 0.0 . . . . ? N12A C57A C60A O93 -167.1(7) . . . . ? N12A C57A C60A N13A 10.4(8) . . . . ? C57A C58A C59A C55A 0.0 . . . . ? C57A C58A C59A C389 171.9(7) . . . . ? C58A C57A C60A O93 18.6(11) . . . . ? C58A C57A C60A N13A -163.8(5) . . . . ? C58A C59A C389 N771 67.1(13) . . . . ? C59A C55A C56A C51A 180.0 . . . . ? C59A C55A C56A N12A 0.0 . . . . ? N3CA C445 C414 C409 173.8(7) . . . . ? N3CA C445 C477 C462 -174.9(6) . . . . ? N3CA C445 C477 N154 5.1(6) . . . . ? C44 N56 C183 O35 6.8(13) . . . . ? C44 N56 C183 C5BA -176.8(6) . . . . ? C44 C1NA C163 C302 0.0 . . . . ? C44 C65 N38 C45 180.0 . . . . ? C1NA C44 C65 C122 0.0 . . . . ? C1NA C44 C65 N38 180.0 . . . . ? C1NA C163 C302 C122 0.0 . . . . ? C163 C302 C122 C65 0.0 . . . . ? C163 C302 C122 C245 180.0 . . . . ? C302 C122 C65 C44 0.0 . . . . ? C302 C122 C65 N38 180.0 . . . . ? C302 C122 C245 O22 1.7(6) . . . . ? C302 C122 C245 C8 180.0 . . . . ? C122 C65 N38 C45 0.0 . . . . ? C65 C44 C1NA C163 0.0 . . . . ? C65 C122 C245 O22 -178.3(6) . . . . ? C65 C122 C245 C8 0.0 . . . . ? C65 N38 C45 C8 0.0 . . . . ? C65 N38 C45 C37 -173.6(5) . . . . ? N38 C45 C8 C245 0.0 . . . . ? N38 C45 C37 O30 -164.1(7) . . . . ? N38 C45 C37 N118 16.5(9) . . . . ? C45 C8 C245 O22 178.2(6) . . . . ? C45 C8 C245 C122 0.0 . . . . ? C8 C45 C37 O30 22.7(11) . . . . ? C8 C45 C37 N118 -156.8(6) . . . . ? C245 O22 C418 C165 172.3(9) . . . . ? C245 C122 C65 C44 180.0 . . . . ? C245 C122 C65 N38 0.0 . . . . ? C49 S3 C147 C7DA 168.6(4) . . . . ? C49 S3 C147 C4FA -0.7(5) . . . . ? C49 C7AA C94 C353 -179.1(11) . . . . ? C49 C7AA C511 C3NA 179.2(10) . . . . ? O2BA C447 C0KA N168 -173.6(8) . . . . ? O2BA C447 C0KA C224 7.7(13) . . . . ? C4CA C9HA C1EA C79 0.0 . . . . ? C4CA C153 N85 C167 180.0 . . . . ? C4CA N57 C184 O72 3.8(14) . . . . ? C4CA N57 C184 C0AA -173.5(7) . . . . ? C9HA C4CA C153 C90 0.0 . . . . ? C9HA C4CA C153 N85 180.0 . . . . ? C9HA C4CA N57 C184 12.7(11) . . . . ? C9HA C1EA C79 C90 0.0 . . . . ? C1EA C79 C90 C153 0.0 . . . . ? C1EA C79 C90 C82 180.0 . . . . ? C79 C90 C153 C4CA 0.0 . . . . ? C79 C90 C153 N85 180.0 . . . . ? C79 C90 C82 O98 6.8(5) . . . . ? C79 C90 C82 C9IA 180.0 . . . . ? C90 C153 N85 C167 0.0 . . . . ? C153 C4CA C9HA C1EA 0.0 . . . . ? C153 C4CA N57 C184 -178.7(7) . . . . ? C153 C90 C82 O98 -173.2(5) . . . . ? C153 C90 C82 C9IA 0.0 . . . . ? C153 N85 C167 C9IA 0.0 . . . . ? C153 N85 C167 C7JA -174.6(5) . . . . ? N85 C167 C9IA C82 0.0 . . . . ? N85 C167 C7JA N27 10.8(9) . . . . ? N85 C167 C7JA O4AA -169.4(7) . . . . ? C167 C9IA C82 O98 173.0(6) . . . . ? C167 C9IA C82 C90 0.0 . . . . ? C9IA C167 C7JA N27 -163.5(6) . . . . ? C9IA C167 C7JA O4AA 16.3(11) . . . . ? C82 O98 C6BA C32 -165.2(9) . . . . ? C82 C90 C153 C4CA 180.0 . . . . ? C82 C90 C153 N85 0.0 . . . . ? C2BA N52 C62 C141 4.3(11) . . . . ? C2BA N52 C62 C173 178.8(8) . . . . ? C2BA C178 C1CA C278 173.7(6) . . . . ? N5A C21A C22A C23A 174.4(6) . . . . ? N5A C21A C26A C25A -174.7(6) . . . . ? N5A C21A C26A N6A 5.3(6) . . . . ? N5A C20A C17A N4A 6.7(10) . . . . ? N5A C20A C17A C18A -167.1(6) . . . . ? N57 C4CA C9HA C1EA 168.1(5) . . . . ? N57 C4CA C153 C90 -169.2(5) . . . . ? N57 C4CA C153 N85 10.8(5) . . . . ? N57 C184 C0AA N1 8.2(9) . . . . ? N57 C184 C0AA C71 -161.4(6) . . . . ? C8BA O2DA C0MA C2EA 174.7(8) . . . . ? C8BA O2DA C0MA C180 -0.1(11) . . . . ? C8BA C336 C344 O97 -62.4(18) . . . . ? C8BA C336 C654 O590 59.5(19) . . . . ? N0AA C212 C228 C408 171.1(7) . . . . ? N0AA C212 C206 C432 -172.3(6) . . . . ? N0AA C212 C206 N176 7.7(6) . . . . ? N0AA C404 C364 N154 10.6(11) . . . . ? N0AA C404 C364 C394 -159.4(7) . . . . ? C62 N52 C2BA O3EA 10.4(15) . . . . ? C62 N52 C2BA C178 -170.9(7) . . . . ? C62 C141 C234 C170 0.0 . . . . ? C62 C173 N125 C288 180.0 . . . . ? C141 C62 C173 C91 0.0 . . . . ? C141 C62 C173 N125 180.0 . . . . ? C141 C234 C170 C91 0.0 . . . . ? C234 C170 C91 C173 0.0 . . . . ? C234 C170 C91 C207 180.0 . . . . ? C170 C91 C173 C62 0.0 . . . . ? C170 C91 C173 N125 180.0 . . . . ? C170 C91 C207 O74 3.0(6) . . . . ? C170 C91 C207 C2NA 180.0 . . . . ? C91 C173 N125 C288 0.0 . . . . ? C173 C62 C141 C234 0.0 . . . . ? C173 C91 C207 O74 -177.0(6) . . . . ? C173 C91 C207 C2NA 0.0 . . . . ? C173 N125 C288 C2NA 0.0 . . . . ? C173 N125 C288 C319 -174.5(5) . . . . ? N125 C288 C2NA C207 0.0 . . . . ? N125 C288 C319 O7AA -170.0(6) . . . . ? N125 C288 C319 N159 7.3(9) . . . . ? C288 C2NA C207 O74 176.8(6) . . . . ? C288 C2NA C207 C91 0.0 . . . . ? C2NA C288 C319 O7AA 15.9(11) . . . . ? C2NA C288 C319 N159 -166.8(6) . . . . ? C207 O74 C317 C455 179.0(9) . . . . ? C207 C91 C173 C62 180.0 . . . . ? C207 C91 C173 N125 0.0 . . . . ? C64 N39 C19 O6BA 5.3(13) . . . . ? C64 N39 C19 C2 -173.4(6) . . . . ? C64 C58 C7IA C139 0.0 . . . . ? C64 C160 N54 C120 180.0 . . . . ? C58 C64 C160 C4 0.0 . . . . ? C58 C64 C160 N54 180.0 . . . . ? C58 C7IA C139 C4 0.0 . . . . ? C7IA C139 C4 C160 0.0 . . . . ? C7IA C139 C4 C92 180.0 . . . . ? C139 C4 C160 C64 0.0 . . . . ? C139 C4 C160 N54 180.0 . . . . ? C139 C4 C92 O24 8.0(6) . . . . ? C139 C4 C92 C1JA 180.0 . . . . ? C4 C160 N54 C120 0.0 . . . . ? C160 C64 C58 C7IA 0.0 . . . . ? C160 C4 C92 O24 -172.0(6) . . . . ? C160 C4 C92 C1JA 0.0 . . . . ? C160 N54 C120 C1JA 0.0 . . . . ? C160 N54 C120 C3AA -175.9(5) . . . . ? N54 C120 C1JA C92 0.0 . . . . ? N54 C120 C3AA N51 8.3(9) . . . . ? N54 C120 C3AA O61 -168.7(7) . . . . ? C120 C1JA C92 O24 172.0(5) . . . . ? C120 C1JA C92 C4 0.0 . . . . ? C1JA C120 C3AA N51 -167.6(5) . . . . ? C1JA C120 C3AA O61 15.5(11) . . . . ? C92 O24 C279 C3BA -169.4(9) . . . . ? C92 C4 C160 C64 180.0 . . . . ? C92 C4 C160 N54 0.0 . . . . ? O1BA S9 C19A C15A 173.6(5) . . . . ? O1BA S9 C19A C18A -1.9(6) . . . . ? N17A C81A C82A C83A 169.3(6) . . . . ? N17A C81A C86A C85A -170.8(5) . . . . ? N17A C81A C86A N18A 9.2(5) . . . . ? C6BA O98 C82 C90 166.9(8) . . . . ? C6BA O98 C82 C9IA -6.2(10) . . . . ? C80 N3AA C218 C252 3.9(9) . . . . ? C80 N3AA C218 C7 -179.4(6) . . . . ? C80 C2AA C10 C150 177.6(5) . . . . ? C2CA N95 C240 O12 5.0(17) . . . . ? C2CA N95 C240 C368 -176.0(9) . . . . ? C2CA C88 C310 C3DA 0.0 . . . . ? C2CA C0CA N107 C133 180.0 . . . . ? C88 C2CA C0CA C0BA 0.0 . . . . ? C88 C2CA C0CA N107 180.0 . . . . ? C88 C310 C3DA C0BA 0.0 . . . . ? C310 C3DA C0BA C0CA 0.0 . . . . ? C310 C3DA C0BA C142 180.0 . . . . ? C3DA C0BA C0CA C2CA 0.0 . . . . ? C3DA C0BA C0CA N107 180.0 . . . . ? C3DA C0BA C142 S8 2.8(5) . . . . ? C3DA C0BA C142 C98 180.0 . . . . ? C0BA C0CA N107 C133 0.0 . . . . ? C0CA C2CA C88 C310 0.0 . . . . ? C0CA C0BA C142 S8 -177.2(5) . . . . ? C0CA C0BA C142 C98 0.0 . . . . ? C0CA N107 C133 C98 0.0 . . . . ? C0CA N107 C133 C8LA -176.1(6) . . . . ? N107 C133 C98 C142 0.0 . . . . ? N107 C133 C8LA O64 -173.5(8) . . . . ? N107 C133 C8LA N92 10.3(9) . . . . ? C133 C98 C142 S8 177.5(5) . . . . ? C133 C98 C142 C0BA 0.0 . . . . ? C98 C133 C8LA O64 10.5(13) . . . . ? C98 C133 C8LA N92 -165.7(6) . . . . ? C142 C0BA C0CA C2CA 180.0 . . . . ? C142 C0BA C0CA N107 0.0 . . . . ? O84 S10 C8EA C81 -179.7(7) . . . . ? O84 S10 C8EA C93 7.4(8) . . . . ? C87 N55 C1GA C1HA 7.1(10) . . . . ? C87 N55 C1GA C164 175.9(7) . . . . ? O88 S8 C142 C0BA -61.5(8) . . . . ? O88 S8 C142 C98 121.2(8) . . . . ? O96 C658 C4EA C757 -66.7(18) . . . . ? O102 C384 C666 C639 -82.0(15) . . . . ? O102 C384 C666 C699 69.9(15) . . . . ? C107 N83 C3FA O47 4.7(14) . . . . ? C107 N83 C3FA C135 -177.6(6) . . . . ? C107 C89 C116 C316 0.0 . . . . ? C107 C3EA N123 C43 180.0 . . . . ? C89 C107 C3EA C140 0.0 . . . . ? C89 C107 C3EA N123 180.0 . . . . ? C89 C116 C316 C140 0.0 . . . . ? C116 C316 C140 C3EA 0.0 . . . . ? C116 C316 C140 C110 180.0 . . . . ? C316 C140 C3EA C107 0.0 . . . . ? C316 C140 C3EA N123 180.0 . . . . ? C316 C140 C110 C68 180.0 . . . . ? C316 C140 C110 C286 10.5(8) . . . . ? C140 C3EA N123 C43 0.0 . . . . ? C140 C110 C286 N2AA -139.6(14) . . . . ? C3EA C107 C89 C116 0.0 . . . . ? C3EA C140 C110 C68 0.0 . . . . ? C3EA C140 C110 C286 -169.5(8) . . . . ? C3EA N123 C43 C68 0.0 . . . . ? C3EA N123 C43 C267 -170.8(5) . . . . ? N123 C43 C68 C110 0.0 . . . . ? N123 C43 C267 O89 -168.2(6) . . . . ? N123 C43 C267 N111 6.2(8) . . . . ? C43 C68 C110 C140 0.0 . . . . ? C43 C68 C110 C286 170.3(7) . . . . ? C68 C43 C267 O89 21.4(10) . . . . ? C68 C43 C267 N111 -164.2(5) . . . . ? C68 C110 C286 N2AA 50.5(17) . . . . ? C110 C140 C3EA C107 180.0 . . . . ? C110 C140 C3EA N123 0.0 . . . . ? C109 N82 C0HA O18 6.3(14) . . . . ? C109 N82 C0HA C30 -175.7(6) . . . . ? C109 C5AA C268 C3MA 0.0 . . . . ? C109 C95 N78 C149 180.0 . . . . ? C5AA C109 C95 C3GA 0.0 . . . . ? C5AA C109 C95 N78 180.0 . . . . ? C5AA C268 C3MA C3GA 0.0 . . . . ? C268 C3MA C3GA C95 0.0 . . . . ? C268 C3MA C3GA C131 180.0 . . . . ? C3MA C3GA C95 C109 0.0 . . . . ? C3MA C3GA C95 N78 180.0 . . . . ? C3MA C3GA C131 O128 -0.9(6) . . . . ? C3MA C3GA C131 C2KA 180.0 . . . . ? C3GA C95 N78 C149 0.0 . . . . ? C95 C109 C5AA C268 0.0 . . . . ? C95 C3GA C131 O128 179.1(6) . . . . ? C95 C3GA C131 C2KA 0.0 . . . . ? C95 N78 C149 C2KA 0.0 . . . . ? C95 N78 C149 C85 -175.1(6) . . . . ? N78 C149 C2KA C131 0.0 . . . . ? N78 C149 C85 O20 -167.2(7) . . . . ? N78 C149 C85 N110 11.6(10) . . . . ? C149 C2KA C131 O128 -179.1(6) . . . . ? C149 C2KA C131 C3GA 0.0 . . . . ? C2KA C149 C85 O20 17.9(11) . . . . ? C2KA C149 C85 N110 -163.3(6) . . . . ? C131 O128 C494 C505 170.6(9) . . . . ? C131 C3GA C95 C109 180.0 . . . . ? C131 C3GA C95 N78 0.0 . . . . ? O113 C198 C227 N176 -167.8(8) . . . . ? O113 C198 C227 C376 16.2(12) . . . . ? N23A C1D C112 C113 175.8(6) . . . . ? N23A C1D C6 C115 -176.4(5) . . . . ? N23A C1D C6 N24A 3.6(5) . . . . ? C143 N43 C177 C9 -1.2(10) . . . . ? C143 N43 C177 C76 172.0(7) . . . . ? C143 C9BA C176 C1IA 174.0(5) . . . . ? C144 N92 C8LA O64 5.3(17) . . . . ? C144 N92 C8LA C133 -178.9(6) . . . . ? C144 C1MA C2IA C7NA 0.0 . . . . ? C144 C127 N46 C2AA 180.0 . . . . ? C1MA C144 C127 C3 0.0 . . . . ? C1MA C144 C127 N46 180.0 . . . . ? C1MA C2IA C7NA C3 0.0 . . . . ? C2IA C7NA C3 C127 0.0 . . . . ? C2IA C7NA C3 C150 180.0 . . . . ? C7NA C3 C127 C144 0.0 . . . . ? C7NA C3 C127 N46 180.0 . . . . ? C7NA C3 C150 S1 1.8(4) . . . . ? C7NA C3 C150 C10 180.0 . . . . ? C3 C127 N46 C2AA 0.0 . . . . ? C127 C144 C1MA C2IA 0.0 . . . . ? C127 C3 C150 S1 -178.2(4) . . . . ? C127 C3 C150 C10 0.0 . . . . ? C127 N46 C2AA C80 -177.8(5) . . . . ? C127 N46 C2AA C10 0.0 . . . . ? N46 C2AA C10 C150 0.0 . . . . ? C2AA C10 C150 S1 178.4(3) . . . . ? C2AA C10 C150 C3 0.0 . . . . ? C150 C3 C127 C144 180.0 . . . . ? C150 C3 C127 N46 0.0 . . . . ? N3A C11A C12A C13A 169.0(6) . . . . ? N3A C11A C16A C15A -169.8(5) . . . . ? N3A C11A C16A N4A 10.2(5) . . . . ? C159 N110 C85 O20 1.7(15) . . . . ? C159 N110 C85 C149 -177.0(7) . . . . ? C159 C156 C6JA C108 0.0 . . . . ? C159 C1 N66 C2 180.0 . . . . ? C156 C159 C1 C7DA 0.0 . . . . ? C156 C159 C1 N66 180.0 . . . . ? C156 C6JA C108 C7DA 0.0 . . . . ? C6JA C108 C7DA C1 0.0 . . . . ? C6JA C108 C7DA C147 180.0 . . . . ? C108 C7DA C1 C159 0.0 . . . . ? C108 C7DA C1 N66 180.0 . . . . ? C108 C7DA C147 S3 10.8(3) . . . . ? C108 C7DA C147 C4FA 180.0 . . . . ? C7DA C1 N66 C2 0.0 . . . . ? C1 C159 C156 C6JA 0.0 . . . . ? C1 C7DA C147 S3 -169.2(3) . . . . ? C1 C7DA C147 C4FA 0.0 . . . . ? C1 N66 C2 C4FA 0.0 . . . . ? C1 N66 C2 C19 -173.6(4) . . . . ? N66 C2 C4FA C147 0.0 . . . . ? N66 C2 C19 O6BA -169.4(6) . . . . ? N66 C2 C19 N39 9.4(8) . . . . ? C2 C4FA C147 S3 169.2(3) . . . . ? C2 C4FA C147 C7DA 0.0 . . . . ? C4FA C2 C19 O6BA 17.4(9) . . . . ? C4FA C2 C19 N39 -163.8(5) . . . . ? C147 S3 C49 C7AA -163.9(7) . . . . ? C147 C7DA C1 C159 180.0 . . . . ? C147 C7DA C1 N66 0.0 . . . . ? C3FA N83 C107 C89 9.8(10) . . . . ? C3FA N83 C107 C3EA 179(100) . . . . ? C3FA C135 C0GA C51 175.9(5) . . . . ? C161 O5DA C51 C38 -178.8(7) . . . . ? C161 O5DA C51 C0GA 4.7(10) . . . . ? N9BA C468 C483 C189 175.2(6) . . . . ? N9BA C468 C222 C397 -175.5(5) . . . . ? N9BA C468 C222 N168 4.5(5) . . . . ? C5LA N58 C0FA C9KA 12.2(9) . . . . ? C5LA N58 C0FA C145 -175.1(6) . . . . ? C5LA C5JA C263 C197 172.6(5) . . . . ? C171 N131 C9DA O1AA 2.6(12) . . . . ? C171 N131 C9DA C235 -178.6(5) . . . . ? C171 C217 C166 C63 0.0 . . . . ? C171 C31 N48 C9BA 180.0 . . . . ? C217 C171 C31 C99 0.0 . . . . ? C217 C171 C31 N48 180.0 . . . . ? C217 C166 C63 C99 0.0 . . . . ? C166 C63 C99 C31 0.0 . . . . ? C166 C63 C99 C1IA 180.0 . . . . ? C63 C99 C31 C171 0.0 . . . . ? C63 C99 C31 N48 180.0 . . . . ? C63 C99 C1IA S2 -1.7(3) . . . . ? C63 C99 C1IA C176 180.0 . . . . ? C99 C31 N48 C9BA 0.0 . . . . ? C31 C171 C217 C166 0.0 . . . . ? C31 C99 C1IA S2 178.3(3) . . . . ? C31 C99 C1IA C176 0.0 . . . . ? C31 N48 C9BA C143 -172.1(6) . . . . ? C31 N48 C9BA C176 0.0 . . . . ? N48 C9BA C176 C1IA 0.0 . . . . ? C9BA C176 C1IA S2 -178.0(4) . . . . ? C9BA C176 C1IA C99 0.0 . . . . ? C1IA C99 C31 C171 180.0 . . . . ? C1IA C99 C31 N48 0.0 . . . . ? C177 N43 C143 O0BA 9.0(14) . . . . ? C177 N43 C143 C9BA -167.5(7) . . . . ? C177 C9 C24 C6AA 0.0 . . . . ? C177 C76 N76 C78 180.0 . . . . ? C9 C177 C76 C2EA 0.0 . . . . ? C9 C177 C76 N76 180.0 . . . . ? C9 C24 C6AA C2EA 0.0 . . . . ? C24 C6AA C2EA C76 0.0 . . . . ? C24 C6AA C2EA C0MA 180.0 . . . . ? C6AA C2EA C76 C177 0.0 . . . . ? C6AA C2EA C76 N76 180.0 . . . . ? C6AA C2EA C0MA O2DA 5.1(6) . . . . ? C6AA C2EA C0MA C180 180.0 . . . . ? C2EA C76 N76 C78 0.0 . . . . ? C76 C177 C9 C24 0.0 . . . . ? C76 C2EA C0MA O2DA -174.9(6) . . . . ? C76 C2EA C0MA C180 0.0 . . . . ? C76 N76 C78 C180 0.0 . . . . ? C76 N76 C78 C6GA -175.4(5) . . . . ? N76 C78 C180 C0MA 0.0 . . . . ? N76 C78 C6GA O49 -171.2(6) . . . . ? N76 C78 C6GA N121 8.5(9) . . . . ? C78 C180 C0MA O2DA 174.7(6) . . . . ? C78 C180 C0MA C2EA 0.0 . . . . ? C180 C78 C6GA O49 13.5(10) . . . . ? C180 C78 C6GA N121 -166.8(5) . . . . ? C0MA O2DA C8BA C336 -175.9(9) . . . . ? C0MA C2EA C76 C177 180.0 . . . . ? C0MA C2EA C76 N76 0.0 . . . . ? C4DA O4 C5IA C6NA -173.5(7) . . . . ? C4DA O4 C5IA C2LA 7.9(9) . . . . ? C12 N1CA C15 C18 13.8(10) . . . . ? C12 N1CA C15 C61 -175.8(7) . . . . ? C12 C69 C1AA C100 174.2(5) . . . . ? C0HA N82 C109 C5AA 2.1(10) . . . . ? C0HA N82 C109 C95 175.7(7) . . . . ? C0HA C30 C1FA C11 178.2(5) . . . . ? C16 C42 C2LA C5IA 174.1(5) . . . . ? C19 N39 C64 C58 11.2(9) . . . . ? C19 N39 C64 C160 -178.5(6) . . . . ? C19 C2 C4FA C147 172.9(5) . . . . ? C20 N159 C319 O7AA 3.1(16) . . . . ? C20 N159 C319 C288 -174.0(7) . . . . ? C20 C36 C126 C1DA 0.0 . . . . ? C20 C5KA N81 C42 180.0 . . . . ? C36 C20 C5KA C6NA 0.0 . . . . ? C36 C20 C5KA N81 180.0 . . . . ? C36 C126 C1DA C6NA 0.0 . . . . ? C126 C1DA C6NA C5KA 0.0 . . . . ? C126 C1DA C6NA C5IA 180.0 . . . . ? C1DA C6NA C5KA C20 0.0 . . . . ? C1DA C6NA C5KA N81 180.0 . . . . ? C1DA C6NA C5IA O4 1.5(5) . . . . ? C1DA C6NA C5IA C2LA 180.0 . . . . ? C6NA C5KA N81 C42 0.0 . . . . ? C5KA C20 C36 C126 0.0 . . . . ? C5KA C6NA C5IA O4 -178.5(5) . . . . ? C5KA C6NA C5IA C2LA 0.0 . . . . ? C5KA N81 C42 C16 -174.4(5) . . . . ? C5KA N81 C42 C2LA 0.0 . . . . ? N81 C42 C2LA C5IA 0.0 . . . . ? C42 C2LA C5IA O4 178.5(5) . . . . ? C42 C2LA C5IA C6NA 0.0 . . . . ? C5IA O4 C4DA C373 171.2(8) . . . . ? C5IA C6NA C5KA C20 180.0 . . . . ? C5IA C6NA C5KA N81 0.0 . . . . ? C1GA N55 C87 O86 4.0(14) . . . . ? C1GA N55 C87 C258 -175.9(7) . . . . ? C1GA C1HA C356 C185 0.0 . . . . ? C1GA C164 N41 C9EA 180.0 . . . . ? C1HA C1GA C164 C81 0.0 . . . . ? C1HA C1GA C164 N41 180.0 . . . . ? C1HA C356 C185 C81 0.0 . . . . ? C356 C185 C81 C164 0.0 . . . . ? C356 C185 C81 C8EA 180.0 . . . . ? C185 C81 C164 C1GA 0.0 . . . . ? C185 C81 C164 N41 180.0 . . . . ? C185 C81 C8EA S10 7.6(5) . . . . ? C185 C81 C8EA C93 180.0 . . . . ? C81 C164 N41 C9EA 0.0 . . . . ? C164 C1GA C1HA C356 0.0 . . . . ? C164 C81 C8EA S10 -172.4(5) . . . . ? C164 C81 C8EA C93 0.0 . . . . ? C164 N41 C9EA C93 0.0 . . . . ? C164 N41 C9EA C0LA -175.3(5) . . . . ? N41 C9EA C93 C8EA 0.0 . . . . ? N41 C9EA C0LA O57 -167.4(6) . . . . ? N41 C9EA C0LA N60 8.7(9) . . . . ? C9EA C93 C8EA S10 173.3(4) . . . . ? C9EA C93 C8EA C81 0.0 . . . . ? C93 C9EA C0LA O57 17.6(11) . . . . ? C93 C9EA C0LA N60 -166.3(5) . . . . ? C8EA C81 C164 C1GA 180.0 . . . . ? C8EA C81 C164 N41 0.0 . . . . ? C28 N143 C295 O80 2.0(15) . . . . ? C28 N143 C295 C6EA -175.8(6) . . . . ? C28 C239 C335 C381 0.0 . . . . ? C28 C3LA N137 C2JA 180.0 . . . . ? C239 C28 C3LA C238 0.0 . . . . ? C239 C28 C3LA N137 180.0 . . . . ? C239 C335 C381 C238 0.0 . . . . ? C335 C381 C238 C3LA 0.0 . . . . ? C335 C381 C238 C3KA 180.0 . . . . ? C381 C238 C3LA C28 0.0 . . . . ? C381 C238 C3LA N137 180.0 . . . . ? C381 C238 C3KA O165 3.9(6) . . . . ? C381 C238 C3KA C205 180.0 . . . . ? C238 C3LA N137 C2JA 0.0 . . . . ? C3LA C28 C239 C335 0.0 . . . . ? C3LA C238 C3KA O165 -176.1(6) . . . . ? C3LA C238 C3KA C205 0.0 . . . . ? C3LA N137 C2JA C205 0.0 . . . . ? C3LA N137 C2JA C237 -174.5(5) . . . . ? N137 C2JA C205 C3KA 0.0 . . . . ? N137 C2JA C237 O120 -163.7(7) . . . . ? N137 C2JA C237 N163 14.9(9) . . . . ? C2JA C205 C3KA O165 176.0(6) . . . . ? C2JA C205 C3KA C238 0.0 . . . . ? C205 C2JA C237 O120 22.1(11) . . . . ? C205 C2JA C237 N163 -159.3(6) . . . . ? C3KA O165 C4MA C1BA 173.1(10) . . . . ? C3KA C238 C3LA C28 180.0 . . . . ? C3KA C238 C3LA N137 0.0 . . . . ? C4AA N51 C3AA O61 -0.4(15) . . . . ? C4AA N51 C3AA C120 -177.0(6) . . . . ? C4AA C4BA C225 C254 0.0 . . . . ? C4AA C187 N124 C158 180.0 . . . . ? C4BA C4AA C187 C84 0.0 . . . . ? C4BA C4AA C187 N124 180.0 . . . . ? C4BA C225 C254 C84 0.0 . . . . ? C225 C254 C84 C187 0.0 . . . . ? C225 C254 C84 C210 180.0 . . . . ? C254 C84 C187 C4AA 0.0 . . . . ? C254 C84 C187 N124 180.0 . . . . ? C254 C84 C210 C9FA 180.0 . . . . ? C254 C84 C210 C348 9.4(8) . . . . ? C84 C187 N124 C158 0.0 . . . . ? C84 C210 C348 N18 175.4(9) . . . . ? C187 C4AA C4BA C225 0.0 . . . . ? C187 C84 C210 C9FA 0.0 . . . . ? C187 C84 C210 C348 -170.6(8) . . . . ? C187 N124 C158 C9FA 0.0 . . . . ? C187 N124 C158 C370 -173.0(5) . . . . ? N124 C158 C9FA C210 0.0 . . . . ? N124 C158 C370 O59 -167.0(7) . . . . ? N124 C158 C370 N108 11.0(7) . . . . ? C158 C9FA C210 C84 0.0 . . . . ? C158 C9FA C210 C348 171.8(7) . . . . ? C9FA C158 C370 O59 20.2(10) . . . . ? C9FA C158 C370 N108 -161.8(5) . . . . ? C9FA C210 C348 N18 4.2(15) . . . . ? C210 C84 C187 C4AA 180.0 . . . . ? C210 C84 C187 N124 0.0 . . . . ? C7LA N60 C0LA O57 4.6(13) . . . . ? C7LA N60 C0LA C9EA -171.4(7) . . . . ? C7LA C1LA C8CA C174 0.0 . . . . ? C7LA C39 N53 C30 180.0 . . . . ? C1LA C7LA C39 C136 0.0 . . . . ? C1LA C7LA C39 N53 180.0 . . . . ? C1LA C8CA C174 C136 0.0 . . . . ? C8CA C174 C136 C39 0.0 . . . . ? C8CA C174 C136 C11 180.0 . . . . ? C174 C136 C39 C7LA 0.0 . . . . ? C174 C136 C39 N53 180.0 . . . . ? C174 C136 C11 S4 9.6(4) . . . . ? C174 C136 C11 C1FA 180.0 . . . . ? C136 C39 N53 C30 0.0 . . . . ? C39 C7LA C1LA C8CA 0.0 . . . . ? C39 C136 C11 S4 -170.4(4) . . . . ? C39 C136 C11 C1FA 0.0 . . . . ? C39 N53 C30 C0HA -178.3(5) . . . . ? C39 N53 C30 C1FA 0.0 . . . . ? N53 C30 C1FA C11 0.0 . . . . ? C30 C1FA C11 S4 171.7(3) . . . . ? C30 C1FA C11 C136 0.0 . . . . ? C11 C136 C39 C7LA 180.0 . . . . ? C11 C136 C39 N53 0.0 . . . . ? C37 N118 C201 C230 8.3(12) . . . . ? C37 N118 C201 C214 -179(100) . . . . ? C37 C45 C8 C245 172.9(6) . . . . ? C3IA N163 C237 O120 2.4(17) . . . . ? C3IA N163 C237 C2JA -176.1(7) . . . . ? C3IA C123 C129 C325 0.0 . . . . ? C3IA C111 N106 C7HA 180.0 . . . . ? C123 C3IA C111 C7GA 0.0 . . . . ? C123 C3IA C111 N106 180.0 . . . . ? C123 C129 C325 C7GA 0.0 . . . . ? C129 C325 C7GA C111 0.0 . . . . ? C129 C325 C7GA C221 180.0 . . . . ? C325 C7GA C111 C3IA 0.0 . . . . ? C325 C7GA C111 N106 180.0 . . . . ? C325 C7GA C221 O104 5.0(9) . . . . ? C325 C7GA C221 C196 180.0 . . . . ? C7GA C111 N106 C7HA 0.0 . . . . ? C111 C3IA C123 C129 0.0 . . . . ? C111 C7GA C221 O104 -175.0(9) . . . . ? C111 C7GA C221 C196 0.0 . . . . ? C111 N106 C7HA C196 0.0 . . . . ? C111 N106 C7HA C241 -174.0(6) . . . . ? N106 C7HA C196 C221 0.0 . . . . ? N106 C7HA C241 N129 13.8(10) . . . . ? N106 C7HA C241 O155 -164.7(8) . . . . ? C7HA C196 C221 O104 176.2(7) . . . . ? C7HA C196 C221 C7GA 0.0 . . . . ? C196 C7HA C241 N129 -159.1(6) . . . . ? C196 C7HA C241 O155 22.3(13) . . . . ? C221 C7GA C111 C3IA 180.0 . . . . ? C221 C7GA C111 N106 0.0 . . . . ? O45 S7 C253 C186 176.3(5) . . . . ? O45 S7 C253 C9GA -2.5(6) . . . . ? C8LA N92 C144 C1MA 13.1(10) . . . . ? C8LA N92 C144 C127 -174.4(7) . . . . ? C8LA C133 C98 C142 176.0(6) . . . . ? C5NA N62 C8HA C17 8.9(10) . . . . ? C5NA N62 C8HA C128 -177.8(7) . . . . ? C5NA C34 C119 C2MA 171.7(6) . . . . ? C55 N105 C7KA C326 9.8(12) . . . . ? C55 N105 C7KA C6MA -177.5(8) . . . . ? C55 C56 C148 C101 172.1(6) . . . . ? C9DA N131 C171 C217 6.4(9) . . . . ? C9DA N131 C171 C31 175.2(6) . . . . ? C9DA C235 C9GA C253 178.4(5) . . . . ? C3AA N51 C4AA C4BA 12.5(9) . . . . ? C3AA N51 C4AA C187 -177.9(6) . . . . ? C3AA C120 C1JA C92 175.7(6) . . . . ? C50A N11A C51A C52A 9.8(13) . . . . ? C50A N11A C51A C56A -177.9(9) . . . . ? C50A C47A C48A C49A 172.8(6) . . . . ? C66 N121 C6GA O49 2.8(15) . . . . ? C66 N121 C6GA C78 -177.0(6) . . . . ? C66 C103 C124 C220 0.0 . . . . ? C66 C57 N114 C69 180.0 . . . . ? C103 C66 C57 C73 0.0 . . . . ? C103 C66 C57 N114 180.0 . . . . ? C103 C124 C220 C73 0.0 . . . . ? C124 C220 C73 C57 0.0 . . . . ? C124 C220 C73 C100 180.0 . . . . ? C220 C73 C57 C66 0.0 . . . . ? C220 C73 C57 N114 180.0 . . . . ? C220 C73 C100 S6 4.5(4) . . . . ? C220 C73 C100 C1AA 180.0 . . . . ? C73 C57 N114 C69 0.0 . . . . ? C57 C66 C103 C124 0.0 . . . . ? C57 C73 C100 S6 -175.5(4) . . . . ? C57 C73 C100 C1AA 0.0 . . . . ? C57 N114 C69 C12 -174.8(5) . . . . ? C57 N114 C69 C1AA 0.0 . . . . ? N114 C69 C1AA C100 0.0 . . . . ? C69 C1AA C100 S6 175.5(4) . . . . ? C69 C1AA C100 C73 0.0 . . . . ? C100 C73 C57 C66 180.0 . . . . ? C100 C73 C57 N114 0.0 . . . . ? C77 N111 C267 O89 -1.7(14) . . . . ? C77 N111 C267 C43 -175.6(6) . . . . ? C77 C5DA C260 C7CA 0.0 . . . . ? C77 C59 N71 C56 180.0 . . . . ? C5DA C77 C59 C155 0.0 . . . . ? C5DA C77 C59 N71 180.0 . . . . ? C5DA C260 C7CA C155 0.0 . . . . ? C260 C7CA C155 C59 0.0 . . . . ? C260 C7CA C155 C101 180.0 . . . . ? C7CA C155 C59 C77 0.0 . . . . ? C7CA C155 C59 N71 180.0 . . . . ? C7CA C155 C101 C148 180.0 . . . . ? C7CA C155 C101 C290 5.7(7) . . . . ? C155 C59 N71 C56 0.0 . . . . ? C155 C101 C290 N704 -166.1(9) . . . . ? C59 C77 C5DA C260 0.0 . . . . ? C59 C155 C101 C148 0.0 . . . . ? C59 C155 C101 C290 -174.3(7) . . . . ? C59 N71 C56 C55 -172.9(5) . . . . ? C59 N71 C56 C148 0.0 . . . . ? N71 C56 C148 C101 0.0 . . . . ? C56 C148 C101 C155 0.0 . . . . ? C56 C148 C101 C290 174.6(7) . . . . ? C148 C101 C290 N704 19.5(14) . . . . ? C101 C155 C59 C77 180.0 . . . . ? C101 C155 C59 N71 0.0 . . . . ? O83 C531 C553 O25 22.6(19) . . . . ? C85 N110 C159 C156 13.0(11) . . . . ? C85 N110 C159 C1 -178.7(8) . . . . ? C85 C149 C2KA C131 174.6(6) . . . . ? C9JA N149 C125 C6IA 1.0(11) . . . . ? C9JA N149 C125 C232 176.2(7) . . . . ? C9JA C86 C23 C329 172.5(6) . . . . ? O1KA S5 C9A C5A -58.9(11) . . . . ? O1KA S5 C9A C8A 124.6(10) . . . . ? C61A N13A C60A O93 0.1(15) . . . . ? C61A N13A C60A C57A -177.2(6) . . . . ? C61A C62A C63A C64A 0.0 . . . . ? C61A C66A N14A C67A 180.0 . . . . ? C62A C61A C66A C65A 0.0 . . . . ? C62A C61A C66A N14A 180.0 . . . . ? C62A C63A C64A C65A 0.0 . . . . ? C63A C64A C65A C66A 0.0 . . . . ? C63A C64A C65A C69A 180.0 . . . . ? C64A C65A C66A C61A 0.0 . . . . ? C64A C65A C66A N14A 180.0 . . . . ? C64A C65A C69A C68A 180.0 . . . . ? C64A C65A C69A C362 0.8(6) . . . . ? C65A C66A N14A C67A 0.0 . . . . ? C65A C69A C362 N21 97.0(13) . . . . ? C66A C61A C62A C63A 0.0 . . . . ? C66A C65A C69A C68A 0.0 . . . . ? C66A C65A C69A C362 -179.2(6) . . . . ? C66A N14A C67A C68A 0.0 . . . . ? C66A N14A C67A C70A -173.4(6) . . . . ? N14A C67A C68A C69A 0.0 . . . . ? N14A C67A C70A N15A 13.2(10) . . . . ? N14A C67A C70A O9 -164.9(7) . . . . ? C67A C68A C69A C65A 0.0 . . . . ? C67A C68A C69A C362 179.3(6) . . . . ? C68A C67A C70A N15A -159.5(7) . . . . ? C68A C67A C70A O9 22.3(12) . . . . ? C68A C69A C362 N21 -82.3(14) . . . . ? C69A C65A C66A C61A 180.0 . . . . ? C69A C65A C66A N14A 0.0 . . . . ? C7AA C94 C353 C449 0.0 . . . . ? C94 C7AA C511 C3NA 0.0 . . . . ? C94 C353 C449 C3NA 0.0 . . . . ? C353 C449 C3NA C511 0.0 . . . . ? C449 C3NA C511 C7AA 0.0 . . . . ? C511 C7AA C94 C353 0.0 . . . . ? C8DA N129 C241 O155 4.8(16) . . . . ? C8DA N129 C241 C7HA -173.7(7) . . . . ? C8DA C5CA C282 C6CA 0.0 . . . . ? C8DA C132 N136 C0NA 180.0 . . . . ? C5CA C8DA C132 C246 0.0 . . . . ? C5CA C8DA C132 N136 180.0 . . . . ? C5CA C282 C6CA C246 0.0 . . . . ? C282 C6CA C246 C132 0.0 . . . . ? C282 C6CA C246 C236 180.0 . . . . ? C6CA C246 C132 C8DA 0.0 . . . . ? C6CA C246 C132 N136 180.0 . . . . ? C6CA C246 C236 O100 0.6(5) . . . . ? C6CA C246 C236 C269 180.0 . . . . ? C246 C132 N136 C0NA 0.0 . . . . ? C132 C8DA C5CA C282 0.0 . . . . ? C132 C246 C236 O100 -179.4(5) . . . . ? C132 C246 C236 C269 0.0 . . . . ? C132 N136 C0NA C269 0.0 . . . . ? C132 N136 C0NA C255 -176.4(5) . . . . ? N136 C0NA C269 C236 0.0 . . . . ? N136 C0NA C255 O94 -162.1(7) . . . . ? N136 C0NA C255 N1AA 19.1(8) . . . . ? C0NA C269 C236 O100 179.3(5) . . . . ? C0NA C269 C236 C246 0.0 . . . . ? C269 C0NA C255 O94 21.7(10) . . . . ? C269 C0NA C255 N1AA -157.1(5) . . . . ? C236 O100 C395 C360 -163.9(9) . . . . ? C236 C246 C132 C8DA 180.0 . . . . ? C236 C246 C132 N136 0.0 . . . . ? C0FA N58 C5LA O6DA 1.0(13) . . . . ? C0FA N58 C5LA C5JA -177.7(6) . . . . ? C0FA C9KA C313 C6LA 0.0 . . . . ? C0FA C145 N50 C178 180.0 . . . . ? C9KA C0FA C145 C190 0.0 . . . . ? C9KA C0FA C145 N50 180.0 . . . . ? C9KA C313 C6LA C190 0.0 . . . . ? C313 C6LA C190 C145 0.0 . . . . ? C313 C6LA C190 C278 180.0 . . . . ? C6LA C190 C145 C0FA 0.0 . . . . ? C6LA C190 C145 N50 180.0 . . . . ? C6LA C190 C278 O158 1.7(6) . . . . ? C6LA C190 C278 C1CA 180.0 . . . . ? C190 C145 N50 C178 0.0 . . . . ? C145 C0FA C9KA C313 0.0 . . . . ? C145 C190 C278 O158 -178.3(6) . . . . ? C145 C190 C278 C1CA 0.0 . . . . ? C145 N50 C178 C2BA -174.3(5) . . . . ? C145 N50 C178 C1CA 0.0 . . . . ? N50 C178 C1CA C278 0.0 . . . . ? C178 C1CA C278 O158 178.4(6) . . . . ? C178 C1CA C278 C190 0.0 . . . . ? C278 C190 C145 C0FA 180.0 . . . . ? C278 C190 C145 N50 0.0 . . . . ? C0LA N60 C7LA C1LA 9.4(10) . . . . ? C0LA N60 C7LA C39 -178.4(7) . . . . ? C0LA C9EA C93 C8EA 174.7(6) . . . . ? C125 N149 C9JA O8CA 8.3(15) . . . . ? C125 N149 C9JA C86 -172.4(7) . . . . ? C125 C6IA C458 C242 0.0 . . . . ? C125 C232 N170 C6EA 180.0 . . . . ? C6IA C125 C232 C259 0.0 . . . . ? C6IA C125 C232 N170 180.0 . . . . ? C6IA C458 C242 C259 0.0 . . . . ? C458 C242 C259 C232 0.0 . . . . ? C458 C242 C259 C250 180.0 . . . . ? C242 C259 C232 C125 0.0 . . . . ? C242 C259 C232 N170 180.0 . . . . ? C242 C259 C250 O25 16.0(9) . . . . ? C242 C259 C250 C248 180.0 . . . . ? C259 C232 N170 C6EA 0.0 . . . . ? C232 C125 C6IA C458 0.0 . . . . ? C232 C259 C250 O25 -164.0(9) . . . . ? C232 C259 C250 C248 0.0 . . . . ? C232 N170 C6EA C248 0.0 . . . . ? C232 N170 C6EA C295 -172.8(6) . . . . ? N170 C6EA C248 C250 0.0 . . . . ? N170 C6EA C295 O80 -165.2(7) . . . . ? N170 C6EA C295 N143 12.8(9) . . . . ? C6EA C248 C250 O25 163.9(8) . . . . ? C6EA C248 C250 C259 0.0 . . . . ? C248 C6EA C295 O80 22.3(11) . . . . ? C248 C6EA C295 N143 -159.7(6) . . . . ? C250 O25 C553 C531 73.3(18) . . . . ? C250 C259 C232 C125 180.0 . . . . ? C250 C259 C232 N170 0.0 . . . . ? C6GA N121 C66 C103 12.5(10) . . . . ? C6GA N121 C66 C57 -174.0(7) . . . . ? C6GA C78 C180 C0MA 175.2(6) . . . . ? C1C C117 C118 C1F 171.5(6) . . . . ? C8AA O2GA C49A C45A 169.5(9) . . . . ? C8AA O2GA C49A C48A -0.6(12) . . . . ? C7KA N105 C55 O23 0.0(15) . . . . ? C7KA N105 C55 C56 -179(100) . . . . ? C7KA C326 C446 C345 0.0 . . . . ? C7KA C6MA N67 C4KA 180.0 . . . . ? C326 C7KA C6MA C365 0.0 . . . . ? C326 C7KA C6MA N67 180.0 . . . . ? C326 C446 C345 C365 0.0 . . . . ? C446 C345 C365 C6MA 0.0 . . . . ? C446 C345 C365 C0IA 180.0 . . . . ? C345 C365 C6MA C7KA 0.0 . . . . ? C345 C365 C6MA N67 180.0 . . . . ? C345 C365 C0IA O101 -1.3(8) . . . . ? C345 C365 C0IA C351 180.0 . . . . ? C365 C6MA N67 C4KA 0.0 . . . . ? C6MA C7KA C326 C446 0.0 . . . . ? C6MA C365 C0IA O101 178.7(8) . . . . ? C6MA C365 C0IA C351 0.0 . . . . ? C6MA N67 C4KA C351 0.0 . . . . ? C6MA N67 C4KA C429 -170.4(7) . . . . ? N67 C4KA C351 C0IA 0.0 . . . . ? N67 C4KA C429 O147 -165.9(6) . . . . ? N67 C4KA C429 N3CA 13.7(12) . . . . ? C4KA C351 C0IA O101 -178.7(8) . . . . ? C4KA C351 C0IA C365 0.0 . . . . ? C351 C4KA C429 O147 24.6(12) . . . . ? C351 C4KA C429 N3CA -155.8(8) . . . . ? C0IA O101 C195 C306 177.4(12) . . . . ? C0IA C365 C6MA C7KA 180.0 . . . . ? C0IA C365 C6MA N67 0.0 . . . . ? O4DA C531 C553 O25 -159.7(16) . . . . ? C8HA N62 C5NA O36 0.7(13) . . . . ? C8HA N62 C5NA C34 -176.4(6) . . . . ? C8HA C17 C1KA C7EA 0.0 . . . . ? C8HA C128 N69 C5BA 180.0 . . . . ? C17 C8HA C128 C72 0.0 . . . . ? C17 C8HA C128 N69 180.0 . . . . ? C17 C1KA C7EA C72 0.0 . . . . ? C1KA C7EA C72 C128 0.0 . . . . ? C1KA C7EA C72 C6DA 180.0 . . . . ? C7EA C72 C128 C8HA 0.0 . . . . ? C7EA C72 C128 N69 180.0 . . . . ? C7EA C72 C6DA C146 6.4(6) . . . . ? C7EA C72 C6DA C26 180.0 . . . . ? C72 C128 N69 C5BA 0.0 . . . . ? C128 C8HA C17 C1KA 0.0 . . . . ? C128 C72 C6DA C146 -173.6(6) . . . . ? C128 C72 C6DA C26 0.0 . . . . ? C128 N69 C5BA C26 0.0 . . . . ? C128 N69 C5BA C183 -174.4(4) . . . . ? N69 C5BA C26 C6DA 0.0 . . . . ? N69 C5BA C183 O35 -168.0(6) . . . . ? N69 C5BA C183 N56 15.3(7) . . . . ? C5BA C26 C6DA C146 174.3(5) . . . . ? C5BA C26 C6DA C72 0.0 . . . . ? C26 C5BA C183 O35 17.8(10) . . . . ? C26 C5BA C183 N56 -158.8(5) . . . . ? C6DA C72 C128 C8HA 180.0 . . . . ? C6DA C72 C128 N69 0.0 . . . . ? C9CA C152 C8JA C318 172.6(6) . . . . ? C151 N5BA C211 C8GA 15.5(13) . . . . ? C151 N5BA C211 C47 -173.9(9) . . . . ? C151 C5FA C35 C396 178.4(7) . . . . ? C0DA O31 C1F C115 178.3(8) . . . . ? C0DA O31 C1F C118 -3.2(15) . . . . ? C1D N23A C1K O3 8.8(18) . . . . ? C1D N23A C1K C1J -175.4(7) . . . . ? C1D C112 C113 C114 0.0 . . . . ? C1D C6 N24A C117 180.0 . . . . ? C112 C1D C6 C115 0.0 . . . . ? C112 C1D C6 N24A 180.0 . . . . ? C112 C113 C114 C115 0.0 . . . . ? C113 C114 C115 C6 0.0 . . . . ? C113 C114 C115 C1F 180.0 . . . . ? C114 C115 C6 C1D 0.0 . . . . ? C114 C115 C6 N24A 180.0 . . . . ? C114 C115 C1F O31 -1.5(8) . . . . ? C114 C115 C1F C118 180.0 . . . . ? C115 C6 N24A C117 0.0 . . . . ? C6 C1D C112 C113 0.0 . . . . ? C6 C115 C1F O31 178.5(8) . . . . ? C6 C115 C1F C118 0.0 . . . . ? C6 N24A C117 C1C -172.1(6) . . . . ? C6 N24A C117 C118 0.0 . . . . ? N24A C117 C118 C1F 0.0 . . . . ? C117 C118 C1F O31 -178.5(8) . . . . ? C117 C118 C1F C115 0.0 . . . . ? C1F O31 C0DA C501 170.6(10) . . . . ? C1F C115 C6 C1D 180.0 . . . . ? C1F C115 C6 N24A 0.0 . . . . ? C21A N5A C20A O134 3.8(16) . . . . ? C21A N5A C20A C17A -174.7(7) . . . . ? C21A C22A C23A C24A 0.0 . . . . ? C21A C26A N6A C27A 180.0 . . . . ? C22A C21A C26A C25A 0.0 . . . . ? C22A C21A C26A N6A 180.0 . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C26A 0.0 . . . . ? C23A C24A C25A C29A 180.0 . . . . ? C24A C25A C26A C21A 0.0 . . . . ? C24A C25A C26A N6A 180.0 . . . . ? C24A C25A C29A O117 1.1(8) . . . . ? C24A C25A C29A C28A 180.0 . . . . ? C25A C26A N6A C27A 0.0 . . . . ? C26A C21A C22A C23A 0.0 . . . . ? C26A C25A C29A O117 -178.9(8) . . . . ? C26A C25A C29A C28A 0.0 . . . . ? C26A N6A C27A C28A 0.0 . . . . ? C26A N6A C27A C30A -178.1(7) . . . . ? N6A C27A C28A C29A 0.0 . . . . ? N6A C27A C30A O179 -169.6(9) . . . . ? N6A C27A C30A N7A 15.6(12) . . . . ? C27A C28A C29A O117 178.8(8) . . . . ? C27A C28A C29A C25A 0.0 . . . . ? C28A C27A C30A O179 12.4(14) . . . . ? C28A C27A C30A N7A -162.4(7) . . . . ? C29A O117 C323 C9AA -173.4(11) . . . . ? C29A C25A C26A C21A 180.0 . . . . ? C29A C25A C26A N6A 0.0 . . . . ? C183 N56 C44 C1NA 5.9(9) . . . . ? C183 N56 C44 C65 -178.8(6) . . . . ? C183 C5BA C26 C6DA 174.0(5) . . . . ? C184 C0AA C71 C247 169.0(7) . . . . ? C191 N127 C309 O133 5.1(16) . . . . ? C191 N127 C309 C243 -178.5(8) . . . . ? C191 C291 C266 C175 0.0 . . . . ? C191 C2DA N132 C235 180.0 . . . . ? C291 C191 C2DA C186 0.0 . . . . ? C291 C191 C2DA N132 180.0 . . . . ? C291 C266 C175 C186 0.0 . . . . ? C266 C175 C186 C2DA 0.0 . . . . ? C266 C175 C186 C253 180.0 . . . . ? C175 C186 C2DA C191 0.0 . . . . ? C175 C186 C2DA N132 180.0 . . . . ? C175 C186 C253 S7 1.3(3) . . . . ? C175 C186 C253 C9GA 180.0 . . . . ? C186 C2DA N132 C235 0.0 . . . . ? C2DA C191 C291 C266 0.0 . . . . ? C2DA C186 C253 S7 -178.7(3) . . . . ? C2DA C186 C253 C9GA 0.0 . . . . ? C2DA N132 C235 C9DA -178.5(5) . . . . ? C2DA N132 C235 C9GA 0.0 . . . . ? N132 C235 C9GA C253 0.0 . . . . ? C235 C9GA C253 S7 178.8(3) . . . . ? C235 C9GA C253 C186 0.0 . . . . ? C253 C186 C2DA C191 180.0 . . . . ? C253 C186 C2DA N132 0.0 . . . . ? C41A N9A C40A O138 5.8(16) . . . . ? C41A N9A C40A C37A -175.2(7) . . . . ? C41A C42A C43A C44A 0.0 . . . . ? C41A C46A N10A C47A 180.0 . . . . ? C42A C41A C46A C45A 0.0 . . . . ? C42A C41A C46A N10A 180.0 . . . . ? C42A C43A C44A C45A 0.0 . . . . ? C43A C44A C45A C46A 0.0 . . . . ? C43A C44A C45A C49A 180.0 . . . . ? C44A C45A C46A C41A 0.0 . . . . ? C44A C45A C46A N10A 180.0 . . . . ? C44A C45A C49A O2GA 9.8(6) . . . . ? C44A C45A C49A C48A 180.0 . . . . ? C45A C46A N10A C47A 0.0 . . . . ? C46A C41A C42A C43A 0.0 . . . . ? C46A C45A C49A O2GA -170.2(6) . . . . ? C46A C45A C49A C48A 0.0 . . . . ? C46A N10A C47A C50A -173.6(6) . . . . ? C46A N10A C47A C48A 0.0 . . . . ? N10A C47A C48A C49A 0.0 . . . . ? C47A C48A C49A O2GA 169.9(7) . . . . ? C47A C48A C49A C45A 0.0 . . . . ? C49A O2GA C8AA C5MA -165.8(13) . . . . ? C49A C45A C46A C41A 180.0 . . . . ? C49A C45A C46A N10A 0.0 . . . . ? C195 O101 C0IA C365 -163.3(12) . . . . ? C195 O101 C0IA C351 15.4(16) . . . . ? C198 N148 C403 C411 10.5(12) . . . . ? C198 N148 C403 C134 179(100) . . . . ? C198 C227 C376 C520 175.7(7) . . . . ? C201 N118 C37 O30 3.0(15) . . . . ? C201 N118 C37 C45 -177.5(7) . . . . ? C201 C230 C314 C53 0.0 . . . . ? C201 C214 N97 C5JA 180.0 . . . . ? C230 C201 C214 C322 0.0 . . . . ? C230 C201 C214 N97 180.0 . . . . ? C230 C314 C53 C322 0.0 . . . . ? C314 C53 C322 C214 0.0 . . . . ? C314 C53 C322 C197 180.0 . . . . ? C53 C322 C214 C201 0.0 . . . . ? C53 C322 C214 N97 180.0 . . . . ? C53 C322 C197 O172 2.3(6) . . . . ? C53 C322 C197 C263 180.0 . . . . ? C322 C214 N97 C5JA 0.0 . . . . ? C214 C201 C230 C314 0.0 . . . . ? C214 C322 C197 O172 -177.7(6) . . . . ? C214 C322 C197 C263 0.0 . . . . ? C214 N97 C5JA C5LA -173.1(5) . . . . ? C214 N97 C5JA C263 0.0 . . . . ? N97 C5JA C263 C197 0.0 . . . . ? C5JA C263 C197 O172 177.6(6) . . . . ? C5JA C263 C197 C322 0.0 . . . . ? C197 O172 C0EA C441 179.7(9) . . . . ? C197 C322 C214 C201 180.0 . . . . ? C197 C322 C214 N97 0.0 . . . . ? C90A N19A C91A C92A 14.2(11) . . . . ? C90A N19A C91A C96A -173.9(7) . . . . ? C90A C87A C88A C89A 172.3(6) . . . . ? C209 S6 C100 C73 172.9(6) . . . . ? C209 S6 C100 C1AA -2.6(7) . . . . ? C209 C349 C519 C438 -173.0(13) . . . . ? C209 C349 C311 C594 173.0(13) . . . . ? C211 N5BA C151 O63 1.5(19) . . . . ? C211 N5BA C151 C5FA 178.4(8) . . . . ? C211 C8GA C401 C312 0.0 . . . . ? C211 C47 N1 C0AA 180.0 . . . . ? C8GA C211 C47 C14 0.0 . . . . ? C8GA C211 C47 N1 180.0 . . . . ? C8GA C401 C312 C14 0.0 . . . . ? C401 C312 C14 C47 0.0 . . . . ? C401 C312 C14 C247 180.0 . . . . ? C312 C14 C47 C211 0.0 . . . . ? C312 C14 C47 N1 180.0 . . . . ? C312 C14 C247 S13 0.0(6) . . . . ? C312 C14 C247 C71 180.0 . . . . ? C14 C47 N1 C0AA 0.0 . . . . ? C47 C211 C8GA C401 0.0 . . . . ? C47 C14 C247 S13 -180.0(6) . . . . ? C47 C14 C247 C71 0.0 . . . . ? C47 N1 C0AA C184 -170.5(6) . . . . ? C47 N1 C0AA C71 0.0 . . . . ? N1 C0AA C71 C247 0.0 . . . . ? C0AA C71 C247 S13 180.0(6) . . . . ? C0AA C71 C247 C14 0.0 . . . . ? C247 S13 C539 C558 -173.1(7) . . . . ? C247 C14 C47 C211 180.0 . . . . ? C247 C14 C47 N1 0.0 . . . . ? C212 N0AA C404 O166 -2.5(18) . . . . ? C212 N0AA C404 C364 -176.8(7) . . . . ? C212 C228 C408 C475 0.0 . . . . ? C212 C206 N176 C227 180.0 . . . . ? C228 C212 C206 C432 0.0 . . . . ? C228 C212 C206 N176 180.0 . . . . ? C228 C408 C475 C432 0.0 . . . . ? C408 C475 C432 C206 0.0 . . . . ? C408 C475 C432 C520 180.0 . . . . ? C475 C432 C206 C212 0.0 . . . . ? C475 C432 C206 N176 180.0 . . . . ? C475 C432 C520 O5AA 10.3(9) . . . . ? C475 C432 C520 C376 180.0 . . . . ? C432 C206 N176 C227 0.0 . . . . ? C206 C212 C228 C408 0.0 . . . . ? C206 C432 C520 O5AA -169.7(9) . . . . ? C206 C432 C520 C376 0.0 . . . . ? C206 N176 C227 C198 -176.2(6) . . . . ? C206 N176 C227 C376 0.0 . . . . ? N176 C227 C376 C520 0.0 . . . . ? C227 C376 C520 O5AA 170.3(9) . . . . ? C227 C376 C520 C432 0.0 . . . . ? C520 C432 C206 C212 180.0 . . . . ? C520 C432 C206 N176 0.0 . . . . ? C1E N21A C1G O1DA 3.9(18) . . . . ? C1E N21A C1G C97A -175.9(8) . . . . ? C1E C102 C1N C104 0.0 . . . . ? C1E C1I N22A C1J 180.0 . . . . ? C102 C1E C1I C1B 0.0 . . . . ? C102 C1E C1I N22A 180.0 . . . . ? C102 C1N C104 C1B 0.0 . . . . ? C1N C104 C1B C1I 0.0 . . . . ? C1N C104 C1B C1M 180.0 . . . . ? C104 C1B C1I C1E 0.0 . . . . ? C104 C1B C1I N22A 180.0 . . . . ? C104 C1B C1M O102 2.0(7) . . . . ? C104 C1B C1M C1L 180.0 . . . . ? C1B C1I N22A C1J 0.0 . . . . ? C1I C1E C102 C1N 0.0 . . . . ? C1I C1B C1M O102 -178.0(7) . . . . ? C1I C1B C1M C1L 0.0 . . . . ? C1I N22A C1J C1L 0.0 . . . . ? C1I N22A C1J C1K -177.6(6) . . . . ? N22A C1J C1L C1M 0.0 . . . . ? N22A C1J C1K O3 -171.3(8) . . . . ? N22A C1J C1K N23A 12.6(11) . . . . ? C1J C1L C1M O102 178.1(7) . . . . ? C1J C1L C1M C1B 0.0 . . . . ? C1L C1J C1K O3 11.3(13) . . . . ? C1L C1J C1K N23A -164.8(7) . . . . ? C1M O102 C384 C666 172.6(9) . . . . ? C1M C1B C1I C1E 180.0 . . . . ? C1M C1B C1I N22A 0.0 . . . . ? C218 N3AA C80 O11 8.7(12) . . . . ? C218 N3AA C80 C2AA -174.7(6) . . . . ? C218 C252 C372 C257 0.0 . . . . ? C218 C7 N32 C5FA 180.0 . . . . ? C252 C218 C7 C70 0.0 . . . . ? C252 C218 C7 N32 180.0 . . . . ? C252 C372 C257 C70 0.0 . . . . ? C372 C257 C70 C7 0.0 . . . . ? C372 C257 C70 C396 180.0 . . . . ? C257 C70 C7 C218 0.0 . . . . ? C257 C70 C7 N32 180.0 . . . . ? C257 C70 C396 O174 -3.9(7) . . . . ? C257 C70 C396 C35 180.0 . . . . ? C70 C7 N32 C5FA 0.0 . . . . ? C7 C218 C252 C372 0.0 . . . . ? C7 C70 C396 O174 176.1(7) . . . . ? C7 C70 C396 C35 0.0 . . . . ? C7 N32 C5FA C151 -178.5(6) . . . . ? C7 N32 C5FA C35 0.0 . . . . ? N32 C5FA C35 C396 0.0 . . . . ? C5FA C35 C396 O174 -175.8(7) . . . . ? C5FA C35 C396 C70 0.0 . . . . ? C396 C70 C7 C218 180.0 . . . . ? C396 C70 C7 N32 0.0 . . . . ? C219 N1AA C255 O94 18.2(14) . . . . ? C219 N1AA C255 C0NA -163.0(7) . . . . ? C219 C294 C265 C467 0.0 . . . . ? C219 C4JA N151 C152 180.0 . . . . ? C294 C219 C4JA C330 0.0 . . . . ? C294 C219 C4JA N151 180.0 . . . . ? C294 C265 C467 C330 0.0 . . . . ? C265 C467 C330 C4JA 0.0 . . . . ? C265 C467 C330 C318 180.0 . . . . ? C467 C330 C4JA C219 0.0 . . . . ? C467 C330 C4JA N151 180.0 . . . . ? C467 C330 C318 O68 2.8(6) . . . . ? C467 C330 C318 C8JA 180.0 . . . . ? C330 C4JA N151 C152 0.0 . . . . ? C4JA C219 C294 C265 0.0 . . . . ? C4JA C330 C318 O68 -177.2(6) . . . . ? C4JA C330 C318 C8JA 0.0 . . . . ? C4JA N151 C152 C9CA -173.0(5) . . . . ? C4JA N151 C152 C8JA 0.0 . . . . ? N151 C152 C8JA C318 0.0 . . . . ? C152 C8JA C318 O68 177.2(6) . . . . ? C152 C8JA C318 C330 0.0 . . . . ? C318 O68 C22 C413 172.5(9) . . . . ? C318 C330 C4JA C219 180.0 . . . . ? C318 C330 C4JA N151 0.0 . . . . ? C237 N163 C3IA C123 5.3(11) . . . . ? C237 N163 C3IA C111 -176.1(8) . . . . ? C237 C2JA C205 C3KA 174.0(6) . . . . ? C240 N95 C2CA C88 9.3(11) . . . . ? C240 N95 C2CA C0CA 179.4(8) . . . . ? C241 N129 C8DA C5CA 11.5(11) . . . . ? C241 N129 C8DA C132 -174.8(8) . . . . ? C241 C7HA C196 C221 172.3(8) . . . . ? C255 N1AA C219 C294 -4.2(11) . . . . ? C255 N1AA C219 C4JA 170.2(7) . . . . ? C255 C0NA C269 C236 176.0(5) . . . . ? C1G N21A C1E C102 8.8(13) . . . . ? C1G N21A C1E C1I -179(100) . . . . ? C1G C97A C98A C99A 173.5(7) . . . . ? C267 N111 C77 C5DA 11.7(9) . . . . ? C267 N111 C77 C59 -177.6(6) . . . . ? C267 C43 C68 C110 170.1(6) . . . . ? C20A N5A C21A C22A 10.9(11) . . . . ? C20A N5A C21A C26A -174.6(8) . . . . ? C20A C17A C18A C19A 173.4(6) . . . . ? C81A N17A C80A O103 4.4(15) . . . . ? C81A N17A C80A C77A 180(100) . . . . ? C81A C82A C83A C84A 0.0 . . . . ? C81A C86A N18A C87A 180.0 . . . . ? C82A C81A C86A C85A 0.0 . . . . ? C82A C81A C86A N18A 180.0 . . . . ? C82A C83A C84A C85A 0.0 . . . . ? C83A C84A C85A C86A 0.0 . . . . ? C83A C84A C85A C89A 180.0 . . . . ? C84A C85A C86A C81A 0.0 . . . . ? C84A C85A C86A N18A 180.0 . . . . ? C84A C85A C89A O145 6.6(7) . . . . ? C84A C85A C89A C88A 180.0 . . . . ? C85A C86A N18A C87A 0.0 . . . . ? C86A C81A C82A C83A 0.0 . . . . ? C86A C85A C89A O145 -173.4(7) . . . . ? C86A C85A C89A C88A 0.0 . . . . ? C86A N18A C87A C90A -172.9(5) . . . . ? C86A N18A C87A C88A 0.0 . . . . ? N18A C87A C88A C89A 0.0 . . . . ? C87A C88A C89A O145 173.0(7) . . . . ? C87A C88A C89A C85A 0.0 . . . . ? C89A O145 C1O C428 172.9(9) . . . . ? C89A C85A C86A C81A 180.0 . . . . ? C89A C85A C86A N18A 0.0 . . . . ? C279 O24 C92 C4 176.5(8) . . . . ? C279 O24 C92 C1JA 4.4(11) . . . . ? C71A N15A C70A O9 0.7(18) . . . . ? C71A N15A C70A C67A -177.3(7) . . . . ? C71A C72A C73A C74A 0.0 . . . . ? C71A C76A N16A C77A 180.0 . . . . ? C72A C71A C76A C75A 0.0 . . . . ? C72A C71A C76A N16A 180.0 . . . . ? C72A C73A C74A C75A 0.0 . . . . ? C73A C74A C75A C76A 0.0 . . . . ? C73A C74A C75A C79A 180.0 . . . . ? C74A C75A C76A C71A 0.0 . . . . ? C74A C75A C76A N16A 180.0 . . . . ? C74A C75A C79A O150 -4.1(7) . . . . ? C74A C75A C79A C78A 180.0 . . . . ? C75A C76A N16A C77A 0.0 . . . . ? C76A C71A C72A C73A 0.0 . . . . ? C76A C75A C79A O150 175.9(7) . . . . ? C76A C75A C79A C78A 0.0 . . . . ? C76A N16A C77A C78A 0.0 . . . . ? C76A N16A C77A C80A -174.5(7) . . . . ? N16A C77A C78A C79A 0.0 . . . . ? N16A C77A C80A O103 -169.6(8) . . . . ? N16A C77A C80A N17A 15.7(12) . . . . ? C77A C78A C79A O150 -175.7(8) . . . . ? C77A C78A C79A C75A 0.0 . . . . ? C78A C77A C80A O103 16.4(15) . . . . ? C78A C77A C80A N17A -158.2(7) . . . . ? C79A O150 C5GA C759 79.0(17) . . . . ? C79A C75A C76A C71A 180.0 . . . . ? C79A C75A C76A N16A 0.0 . . . . ? C1A N1A C0A C388 -177.7(14) . . . . ? C1A N1A C0A O628 8(4) . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C1A C6A N2A C7A 180.0 . . . . ? C2A C1A C6A C5A 0.0 . . . . ? C2A C1A C6A N2A 180.0 . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C5A C9A 180.0 . . . . ? C4A C5A C6A C1A 0.0 . . . . ? C4A C5A C6A N2A 180.0 . . . . ? C4A C5A C9A S5 3.6(7) . . . . ? C4A C5A C9A C8A 180.0 . . . . ? C5A C6A N2A C7A 0.0 . . . . ? C6A C1A C2A C3A 0.0 . . . . ? C6A C5A C9A S5 -176.4(7) . . . . ? C6A C5A C9A C8A 0.0 . . . . ? C6A N2A C7A C8A 0.0 . . . . ? C6A N2A C7A C10A -172.6(8) . . . . ? N2A C7A C8A C9A 0.0 . . . . ? N2A C7A C10A O144 -166.2(10) . . . . ? N2A C7A C10A N3A 7.8(12) . . . . ? C7A C8A C9A S5 176.6(6) . . . . ? C7A C8A C9A C5A 0.0 . . . . ? C8A C7A C10A O144 21.1(15) . . . . ? C8A C7A C10A N3A -164.9(7) . . . . ? C9A C5A C6A C1A 180.0 . . . . ? C9A C5A C6A N2A 0.0 . . . . ? C295 N143 C28 C239 7.7(10) . . . . ? C295 N143 C28 C3LA -180(100) . . . . ? C295 C6EA C248 C250 172.2(6) . . . . ? C60A N13A C61A C62A 11.6(10) . . . . ? C60A N13A C61A C66A -177.5(7) . . . . ? C60A C57A C58A C59A 174.1(6) . . . . ? C309 N127 C191 C291 2.3(11) . . . . ? C309 N127 C191 C2DA 172.9(8) . . . . ? C317 O74 C207 C91 178.4(9) . . . . ? C317 O74 C207 C2NA 1.5(12) . . . . ? C317 C455 C582 O605 -16.8(12) . . . . ? C317 C455 C194 O5HA -62(2) . . . . ? C319 N159 C20 C36 12.1(11) . . . . ? C319 N159 C20 C5KA -172.2(7) . . . . ? C319 C288 C2NA C207 173.8(6) . . . . ? C321 N108 C370 O59 1.4(14) . . . . ? C321 N108 C370 C158 -176.4(6) . . . . ? C321 C307 C204 C488 0.0 . . . . ? C321 C138 N109 C86 180.0 . . . . ? C307 C321 C138 C385 0.0 . . . . ? C307 C321 C138 N109 180.0 . . . . ? C307 C204 C488 C385 0.0 . . . . ? C204 C488 C385 C138 0.0 . . . . ? C204 C488 C385 C329 180.0 . . . . ? C488 C385 C138 C321 0.0 . . . . ? C488 C385 C138 N109 180.0 . . . . ? C488 C385 C329 C23 180.0 . . . . ? C488 C385 C329 C466 16.4(7) . . . . ? C385 C138 N109 C86 0.0 . . . . ? C385 C329 C466 N570 -104.0(12) . . . . ? C138 C321 C307 C204 0.0 . . . . ? C138 C385 C329 C23 0.0 . . . . ? C138 C385 C329 C466 -163.6(7) . . . . ? C138 N109 C86 C9JA -173.9(5) . . . . ? C138 N109 C86 C23 0.0 . . . . ? N109 C86 C23 C329 0.0 . . . . ? C86 C23 C329 C385 0.0 . . . . ? C86 C23 C329 C466 166.1(6) . . . . ? C23 C329 C466 N570 91.2(12) . . . . ? C329 C385 C138 C321 180.0 . . . . ? C329 C385 C138 N109 0.0 . . . . ? C323 O117 C29A C25A 179.0(9) . . . . ? C323 O117 C29A C28A 0.2(13) . . . . ? C323 C9AA C5EA O7 -171.8(12) . . . . ? C323 C9AA C4GA O6FA -55.7(17) . . . . ? C327 C9LA C8FA C451 0.0 . . . . ? C9LA C327 C299 C530 0.0 . . . . ? C9LA C327 C350 S11 55.1(11) . . . . ? C9LA C8FA C451 C530 0.0 . . . . ? C8FA C451 C530 C299 0.0 . . . . ? C451 C530 C299 C327 0.0 . . . . ? C299 C327 C9LA C8FA 0.0 . . . . ? C299 C327 C350 S11 -122.4(9) . . . . ? O328 S5 C9A C5A 58.6(15) . . . . ? O328 S5 C9A C8A -117.9(14) . . . . ? C344 C336 C654 O590 -170.1(15) . . . . ? C349 C519 C438 C342 0.0 . . . . ? C519 C349 C311 C594 0.0 . . . . ? C519 C438 C342 C594 0.0 . . . . ? C438 C342 C594 C311 0.0 . . . . ? C342 C594 C311 C349 0.0 . . . . ? C311 C349 C519 C438 0.0 . . . . ? C350 S11 C39A C35A 173.3(5) . . . . ? C350 S11 C39A C38A -9.3(6) . . . . ? C350 C327 C9LA C8FA -177.6(10) . . . . ? C350 C327 C299 C530 177.6(10) . . . . ? C80A N17A C81A C82A 8.3(13) . . . . ? C80A N17A C81A C86A 178.3(9) . . . . ? C80A C77A C78A C79A 173.4(9) . . . . ? C91A N19A C90A O21 -2.7(15) . . . . ? C91A N19A C90A C87A -180(100) . . . . ? C91A C92A C93A C94A 0.0 . . . . ? C91A C96A N20A C97A 180.0 . . . . ? C92A C91A C96A C95A 0.0 . . . . ? C92A C91A C96A N20A 180.0 . . . . ? C92A C93A C94A C95A 0.0 . . . . ? C93A C94A C95A C96A 0.0 . . . . ? C93A C94A C95A C99A 180.0 . . . . ? C94A C95A C96A C91A 0.0 . . . . ? C94A C95A C96A N20A 180.0 . . . . ? C94A C95A C99A O91 -1.1(8) . . . . ? C94A C95A C99A C98A 180.0 . . . . ? C95A C96A N20A C97A 0.0 . . . . ? C96A C91A C92A C93A 0.0 . . . . ? C96A C95A C99A O91 178.9(8) . . . . ? C96A C95A C99A C98A 0.0 . . . . ? C96A N20A C97A C1G -174.1(6) . . . . ? C96A N20A C97A C98A 0.0 . . . . ? N20A C97A C98A C99A 0.0 . . . . ? C97A C98A C99A O91 -178.9(8) . . . . ? C97A C98A C99A C95A 0.0 . . . . ? C99A C95A C96A C91A 180.0 . . . . ? C99A C95A C96A N20A 0.0 . . . . ? C31A N7A C30A O179 4(2) . . . . ? C31A N7A C30A C27A 177.6(8) . . . . ? C31A C32A C33A C34A 0.0 . . . . ? C31A C36A N8A C37A 180.0 . . . . ? C32A C31A C36A C35A 0.0 . . . . ? C32A C31A C36A N8A 180.0 . . . . ? C32A C33A C34A C35A 0.0 . . . . ? C33A C34A C35A C36A 0.0 . . . . ? C33A C34A C35A C39A 180.0 . . . . ? C34A C35A C36A C31A 0.0 . . . . ? C34A C35A C36A N8A 180.0 . . . . ? C34A C35A C39A S11 -2.7(5) . . . . ? C34A C35A C39A C38A 180.0 . . . . ? C35A C36A N8A C37A 0.0 . . . . ? C36A C31A C32A C33A 0.0 . . . . ? C36A C35A C39A S11 177.3(5) . . . . ? C36A C35A C39A C38A 0.0 . . . . ? C36A N8A C37A C38A 0.0 . . . . ? C36A N8A C37A C40A -170.9(6) . . . . ? N8A C37A C38A C39A 0.0 . . . . ? N8A C37A C40A O138 -168.2(7) . . . . ? N8A C37A C40A N9A 12.7(9) . . . . ? C37A C38A C39A S11 -177.4(4) . . . . ? C37A C38A C39A C35A 0.0 . . . . ? C38A C37A C40A O138 21.5(11) . . . . ? C38A C37A C40A N9A -157.7(6) . . . . ? C39A S11 C350 C327 178.3(8) . . . . ? C39A C35A C36A C31A 180.0 . . . . ? C39A C35A C36A N8A 0.0 . . . . ? C370 N108 C321 C307 12.1(9) . . . . ? C370 N108 C321 C138 178.0(6) . . . . ? C370 C158 C9FA C210 172.6(5) . . . . ? C378 C3BA C279 O24 56.3(16) . . . . ? C379 C441 C0EA O172 -70.3(15) . . . . ? C1K N23A C1D C112 7.6(12) . . . . ? C1K N23A C1D C6 -176.3(9) . . . . ? C1K C1J C1L C1M 177.3(7) . . . . ? C384 O102 C1M C1B 176.0(10) . . . . ? C384 O102 C1M C1L -2.0(14) . . . . ? C384 C666 C699 O651 178.4(12) . . . . ? C40A N9A C41A C42A 7.9(11) . . . . ? C40A N9A C41A C46A 178.5(8) . . . . ? C40A C37A C38A C39A 169.9(6) . . . . ? C395 O100 C236 C246 170.8(8) . . . . ? C395 O100 C236 C269 -8.5(11) . . . . ? C395 C360 C772 O548 -2(3) . . . . ? C398 C505 C3HA O717 -178.4(12) . . . . ? C403 N148 C198 O113 5.4(19) . . . . ? C403 N148 C198 C227 -177.0(7) . . . . ? C403 C411 C6HA C454 0.0 . . . . ? C403 C134 N175 C391 180.0 . . . . ? C411 C403 C134 C2HA 0.0 . . . . ? C411 C403 C134 N175 180.0 . . . . ? C411 C6HA C454 C2HA 0.0 . . . . ? C6HA C454 C2HA C134 0.0 . . . . ? C6HA C454 C2HA C400 180.0 . . . . ? C454 C2HA C134 C403 0.0 . . . . ? C454 C2HA C134 N175 180.0 . . . . ? C454 C2HA C400 O70 4.9(7) . . . . ? C454 C2HA C400 C407 180.0 . . . . ? C2HA C134 N175 C391 0.0 . . . . ? C134 C403 C411 C6HA 0.0 . . . . ? C134 C2HA C400 O70 -175.1(7) . . . . ? C134 C2HA C400 C407 0.0 . . . . ? C134 N175 C391 C407 0.0 . . . . ? C134 N175 C391 C406 -173.2(6) . . . . ? N175 C391 C407 C400 0.0 . . . . ? N175 C391 C406 O7IA -167.0(10) . . . . ? N175 C391 C406 N9BA 10.7(10) . . . . ? C391 C407 C400 O70 175.2(7) . . . . ? C391 C407 C400 C2HA 0.0 . . . . ? C407 C391 C406 O7IA 20.0(14) . . . . ? C407 C391 C406 N9BA -162.4(6) . . . . ? C400 O70 C550 C538 -179.8(11) . . . . ? C400 C2HA C134 C403 180.0 . . . . ? C400 C2HA C134 N175 0.0 . . . . ? C404 N0AA C212 C228 12.9(13) . . . . ? C404 N0AA C212 C206 -175.5(9) . . . . ? C404 C364 C394 C504 169.4(7) . . . . ? C30A N7A C31A C32A 10.4(13) . . . . ? C30A N7A C31A C36A 179.9(9) . . . . ? C30A C27A C28A C29A 177.9(7) . . . . ? C406 N9BA C468 C483 2.4(12) . . . . ? C406 N9BA C468 C222 177.8(9) . . . . ? C406 C391 C407 C400 172.9(7) . . . . ? C418 O22 C245 C122 -167.1(10) . . . . ? C418 O22 C245 C8 14.7(13) . . . . ? C70A N15A C71A C72A 8.4(12) . . . . ? C70A N15A C71A C76A 180(100) . . . . ? C70A C67A C68A C69A 172.2(7) . . . . ? C429 N3CA C445 C414 7.6(14) . . . . ? C429 N3CA C445 C477 -178.1(10) . . . . ? C429 C4KA C351 C0IA 168.7(9) . . . . ? C435 O171 C355 C397 -166.9(10) . . . . ? C435 O171 C355 C224 13.1(13) . . . . ? C445 N3CA C429 O147 4(2) . . . . ? C445 N3CA C429 C4KA -175.8(8) . . . . ? C445 C414 C409 C492 0.0 . . . . ? C445 C477 N154 C364 180.0 . . . . ? C414 C445 C477 C462 0.0 . . . . ? C414 C445 C477 N154 180.0 . . . . ? C414 C409 C492 C462 0.0 . . . . ? C409 C492 C462 C477 0.0 . . . . ? C409 C492 C462 C504 180.0 . . . . ? C492 C462 C477 C445 0.0 . . . . ? C492 C462 C477 N154 180.0 . . . . ? C492 C462 C504 O96 -0.8(7) . . . . ? C492 C462 C504 C394 180.0 . . . . ? C462 C477 N154 C364 0.0 . . . . ? C477 C445 C414 C409 0.0 . . . . ? C477 C462 C504 O96 179.2(7) . . . . ? C477 C462 C504 C394 0.0 . . . . ? C477 N154 C364 C404 -170.7(6) . . . . ? C477 N154 C364 C394 0.0 . . . . ? N154 C364 C394 C504 0.0 . . . . ? C364 C394 C504 O96 -179.2(7) . . . . ? C364 C394 C504 C462 0.0 . . . . ? C504 O96 C658 C4EA 156.2(11) . . . . ? C504 C462 C477 C445 180.0 . . . . ? C504 C462 C477 N154 0.0 . . . . ? C447 C0KA C224 C355 178.7(7) . . . . ? C452 O174 C396 C70 172.0(14) . . . . ? C452 O174 C396 C35 -12.0(17) . . . . ? C10A N3A C11A C12A 15.1(11) . . . . ? C10A N3A C11A C16A -175.5(8) . . . . ? C10A C7A C8A C9A 172.7(8) . . . . ? C468 N9BA C406 O7IA 10(2) . . . . ? C468 N9BA C406 C391 -166.9(7) . . . . ? C468 C483 C189 C554 0.0 . . . . ? C468 C222 N168 C0KA 180.0 . . . . ? C483 C468 C222 C397 0.0 . . . . ? C483 C468 C222 N168 180.0 . . . . ? C483 C189 C554 C397 0.0 . . . . ? C189 C554 C397 C222 0.0 . . . . ? C189 C554 C397 C355 180.0 . . . . ? C554 C397 C222 C468 0.0 . . . . ? C554 C397 C222 N168 180.0 . . . . ? C554 C397 C355 O171 -0.1(7) . . . . ? C554 C397 C355 C224 180.0 . . . . ? C397 C222 N168 C0KA 0.0 . . . . ? C222 C468 C483 C189 0.0 . . . . ? C222 C397 C355 O171 179.9(7) . . . . ? C222 C397 C355 C224 0.0 . . . . ? C222 N168 C0KA C447 -178.7(7) . . . . ? C222 N168 C0KA C224 0.0 . . . . ? N168 C0KA C224 C355 0.0 . . . . ? C0KA C224 C355 O171 -179.9(6) . . . . ? C0KA C224 C355 C397 0.0 . . . . ? C355 O171 C435 C656 176.6(9) . . . . ? C355 C397 C222 C468 180.0 . . . . ? C355 C397 C222 N168 0.0 . . . . ? C11A N3A C10A O144 -4.2(19) . . . . ? C11A N3A C10A C7A -177.8(8) . . . . ? C11A C12A C13A C14A 0.0 . . . . ? C11A C16A N4A C17A 180.0 . . . . ? C12A C11A C16A C15A 0.0 . . . . ? C12A C11A C16A N4A 180.0 . . . . ? C12A C13A C14A C15A 0.0 . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C13A C14A C15A C19A 180.0 . . . . ? C14A C15A C16A C11A 0.0 . . . . ? C14A C15A C16A N4A 180.0 . . . . ? C14A C15A C19A S9 4.7(4) . . . . ? C14A C15A C19A C18A 180.0 . . . . ? C15A C16A N4A C17A 0.0 . . . . ? C16A C11A C12A C13A 0.0 . . . . ? C16A C15A C19A S9 -175.3(4) . . . . ? C16A C15A C19A C18A 0.0 . . . . ? C16A N4A C17A C20A -174.2(5) . . . . ? C16A N4A C17A C18A 0.0 . . . . ? N4A C17A C18A C19A 0.0 . . . . ? C17A C18A C19A S9 175.9(4) . . . . ? C17A C18A C19A C15A 0.0 . . . . ? C19A C15A C16A C11A 180.0 . . . . ? C19A C15A C16A N4A 0.0 . . . . ? C485 C3BA C279 O24 -63.9(15) . . . . ? C494 O128 C131 C3GA -172.5(11) . . . . ? C494 O128 C131 C2KA 6.7(13) . . . . ? C494 C505 C3HA O717 64.8(17) . . . . ? C0A N1A C1A C2A 9(2) . . . . ? C0A N1A C1A C6A -179.3(18) . . . . ? N521 C379 C441 C0EA -160.9(15) . . . . ? N527 C757 C4EA C658 -168.4(14) . . . . ? C536 C629 C633 C679 -165.0(19) . . . . ? C539 S13 C247 C14 166.3(6) . . . . ? C539 S13 C247 C71 -13.6(7) . . . . ? C539 C558 C650 C611 -178.1(10) . . . . ? C539 C558 C544 C562 178.1(9) . . . . ? C550 O70 C400 C2HA 178.6(10) . . . . ? C550 O70 C400 C407 3.4(13) . . . . ? C553 O25 C250 C259 165.8(11) . . . . ? C553 O25 C250 C248 1.6(16) . . . . ? C558 C650 C611 C610 0.0 . . . . ? C650 C558 C544 C562 0.0 . . . . ? C650 C611 C610 C562 0.0 . . . . ? C611 C610 C562 C544 0.0 . . . . ? C610 C562 C544 C558 0.0 . . . . ? C544 C558 C650 C611 0.0 . . . . ? C560 C538 C550 O70 62.7(19) . . . . ? C580 C538 C550 O70 -163.2(14) . . . . ? C582 C455 C194 O5HA 118.6(13) . . . . ? C592 C629 C633 C679 85(2) . . . . ? O612 C629 C633 C679 -30(3) . . . . ? O620 C398 C505 C494 -43.7(19) . . . . ? O620 C398 C505 C3HA -162.7(14) . . . . ? C629 C633 C679 O459 47(3) . . . . ? C629 C633 C679 C525 -156.2(19) . . . . ? O634 C165 C418 O22 37.0(17) . . . . ? C639 C666 C699 O651 -40(2) . . . . ? C654 C336 C344 O97 168.1(13) . . . . ? C658 O96 C504 C462 178.9(10) . . . . ? C658 O96 C504 C394 -1.9(14) . . . . ? O662 C639 C666 C384 -40(2) . . . . ? O662 C639 C666 C699 -179.8(15) . . . . ? C772 C360 C395 O100 -142.2(12) . . . . ? O3AA S1 C150 C3 -61.6(5) . . . . ? O3AA S1 C150 C10 120.1(4) . . . . ? C7JA N27 C5 C130 6.8(10) . . . . ? C7JA N27 C5 C46 176.9(7) . . . . ? C7JA C167 C9IA C82 174.0(6) . . . . ? O0IA C9CA C152 N151 179.7(6) . . . . ? O0IA C9CA C152 C8JA 6.9(10) . . . . ? O4BA S5 C9A C5A 173.8(8) . . . . ? O4BA S5 C9A C8A -2.7(10) . . . . ? O3GA S8 C142 C0BA 172.2(7) . . . . ? O3GA S8 C142 C98 -5.1(8) . . . . ? C0EA O172 C197 C322 -177.8(8) . . . . ? C0EA O172 C197 C263 4.5(11) . . . . ? C5EA C9AA C4GA O6FA -177.2(12) . . . . ? C1O O145 C89A C85A -177.0(9) . . . . ? C1O O145 C89A C88A 9.8(13) . . . . ? O118 C165 C418 O22 -148.9(13) . . . . ? C194 C455 C582 O605 163(2) . . . . ? C106 C360 C395 O100 55.3(16) . . . . ? C106 C360 C772 O548 153(2) . . . . ? C4GA C9AA C5EA O7 -55.2(16) . . . . ? C4IA C1BA C4MA O165 -34(2) . . . . ? C4MA O165 C3KA C238 176.1(8) . . . . ? C4MA O165 C3KA C205 0.0(11) . . . . ? C5GA O150 C79A C75A 174.2(8) . . . . ? C5GA O150 C79A C78A -10.0(12) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.957 -0.740 -0.798 37926.3 10575.2 ?