#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:25:34 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296365 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572707.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_1572707 loop_ _publ_author_name 'Jin, Ke' 'Xiao, Zuo' 'Xie, Huidong' 'Shen, Xingxing' 'Wang, Jizheng' 'Chen, Xiangyu' 'Wang, Zhijie' 'Zhao, Zujin' 'Yan, Keyou' 'Ding, Yong' 'Ding, Liming' _publ_section_title ; Tether-entangled conjugated helices. ; _journal_issue 41 _journal_name_full 'Chemical science' _journal_page_first 17128 _journal_page_last 17149 _journal_paper_doi 10.1039/d4sc04796f _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C102 H102 Br4 N10 O8, 2(C H4 O)' _chemical_formula_sum 'C104 H110 Br4 N10 O10' _chemical_formula_weight 1979.65 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2023-05-19 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-05-11 deposited with the CCDC. 2024-09-27 downloaded from the CCDC. ; _cell_angle_alpha 112.136(4) _cell_angle_beta 107.694(4) _cell_angle_gamma 95.621(4) _cell_formula_units_Z 2 _cell_length_a 15.9913(15) _cell_length_b 19.7892(19) _cell_length_c 21.961(2) _cell_measurement_reflns_used 9597 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 49.928 _cell_measurement_theta_min 2.160 _cell_volume 5952.5(10) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 170.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 microsource' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_unetI/netI 0.0639 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 141007 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 61.052 _diffrn_reflns_theta_min 2.034 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 1.357 _exptl_absorpt_correction_T_max 0.7519 _exptl_absorpt_correction_T_min 0.6306 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0783 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.8387. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.104 _exptl_crystal_description block _exptl_crystal_F_000 2048 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.913 _refine_diff_density_min -0.643 _refine_diff_density_rms 0.072 _refine_ls_abs_structure_details ; Flack x determined using 11809 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.093(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2311 _refine_ls_number_reflns 52897 _refine_ls_number_restraints 1871 _refine_ls_restrained_S_all 0.954 _refine_ls_R_factor_all 0.1033 _refine_ls_R_factor_gt 0.0674 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1804 _refine_ls_wR_factor_ref 0.2034 _reflns_Friedel_coverage 0.929 _reflns_Friedel_fraction_full 0.948 _reflns_Friedel_fraction_max 0.920 _reflns_number_gt 32303 _reflns_number_total 52897 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 230505_j2_zwj_0m_a.res in P1 230505_j2_zwj_0m.res created by SHELXL-2018/3 at 18:38:12 on 19-May-2023 REM Old TITL 230505_J2_ZWJ_0m in P-1 #2 REM SHELXT solution in P1: R1 0.403, Rweak 0.184, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.413 ( 0.004 ) from 12784 Parsons' quotients REM Formula found by SHELXT: C169 N48 O22 Br8 CELL 1.34139 15.9913 19.7892 21.9613 112.136 107.694 95.621 ZERR 2 0.0015 0.0019 0.002 0.004 0.004 0.004 LATT -1 SFAC C H Br N O DISP Br -0.9338 1.0006 7840.1 DISP C 0.0137 0.0067 57.1 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 208 220 8 20 20 DFIX 2.55 0.01 C37 C7FA DFIX 2.65 0.01 C06I C7FA DFIX 2.65 0.01 C47 C37 DFIX 1.45 0.01 C99 C7FA DFIX 1.55 0.01 C6FA C47 DFIX 1.55 0.01 C6FA C37 DFIX 1.55 0.01 C99 C37 DFIX 1.55 0.01 C4FA C3FA DFIX 1.55 0.01 C43 C06I SADI C8EA C7EA C9EA C8EA C7EA C05B C6EA C05B C6EA C5EA C5EA C4EA C4EA C2DA DELU 0.001 0.001 C6DA C30 DELU 0.001 0.001 C06I C43 SIMU 0.01 0.02 -2.3 L.S. 3 0 0 PLAN 99 SIZE 0.1 0.15 0.18 TEMP -103.15 BIND C99 C37 FREE C99 C43 CONF list 4 MORE -1 ABIN fmap 2 53 ACTA OMIT -3 0 -1 OMIT 0 -5 -3 OMIT -1 -4 -2 OMIT -1 4 -4 OMIT 1 0 -3 OMIT 3 0 1 OMIT 1 -4 4 OMIT -1 -2 0 OMIT -1 0 3 OMIT 3 -1 -3 OMIT -3 1 3 OMIT -4 1 -1 OMIT 4 -1 1 OMIT 1 2 0 OMIT -4 -1 -2 OMIT -1 -8 2 OMIT -6 -1 1 OMIT -2 -3 -7 OMIT 1 -8 4 OMIT 1 0 -5 OMIT 6 -4 1 OMIT 6 1 -4 OMIT 1 -1 3 OMIT -2 -2 2 OMIT -3 5 0 OMIT 0 -2 -3 OMIT -6 -1 4 OMIT 3 0 -4 OMIT 1 -2 10 OMIT 0 -6 3 OMIT 0 -2 -1 OMIT 6 -1 -4 OMIT -6 1 4 OMIT -6 4 -1 OMIT 3 -5 0 OMIT -1 2 -10 OMIT -3 -1 0 OMIT -3 -2 -1 REM REM REM WGHT 0.132200 FVAR 0.24404 BR02 3 1.051539 0.628095 0.730034 11.00000 0.07285 0.06580 = 0.08144 0.01332 0.03840 0.01194 BR03 3 1.321291 0.955251 0.960381 11.00000 0.06713 0.10216 = 0.08035 -0.00483 -0.00138 0.00371 BR04 3 -0.490478 0.428253 0.008248 11.00000 0.06020 0.23212 = 0.08348 0.09385 0.00697 0.01847 BR05 3 1.060007 0.930100 1.417165 11.00000 0.14578 0.10661 = 0.11468 0.01910 0.05004 0.02716 BR06 3 -0.249999 0.061693 -0.426537 11.00000 0.16125 0.13986 = 0.08555 0.05709 0.03518 0.00916 BR07 3 0.687605 0.796133 1.138698 11.00000 0.14419 0.18232 = 0.10078 0.06356 0.05556 0.08331 BR08 3 0.133036 0.228497 -0.156084 11.00000 0.14769 0.12764 = 0.09513 0.02110 0.04406 -0.01303 O009 5 0.878508 0.791218 1.009802 11.00000 0.07510 0.06324 = 0.03186 0.01194 0.00178 0.01264 O00A 5 -0.072719 0.472941 0.276546 11.00000 0.05503 0.05021 = 0.04116 0.00629 0.00594 0.01032 N00B 4 0.063567 0.500071 0.364288 11.00000 0.05085 0.03731 = 0.03166 0.00700 0.00547 0.00851 C00C 1 0.486866 0.757855 0.632943 11.00000 0.05631 0.06316 = 0.03787 0.01469 0.01353 0.01213 O00D 5 0.888132 0.731212 0.714756 11.00000 0.05162 0.07174 = 0.04191 0.02422 0.00234 0.00905 O00E 5 0.055550 0.115745 0.208756 11.00000 0.10131 0.04966 = 0.05042 0.00846 0.00059 0.02278 O00F 5 -0.055700 0.268988 -0.020469 11.00000 0.08389 0.06622 = 0.03934 0.00925 0.00231 -0.00525 O00G 5 0.411803 0.438947 0.645454 11.00000 0.09523 0.05750 = 0.06027 0.03101 -0.01852 -0.00641 N00H 4 1.142107 0.756732 1.045867 11.00000 0.05512 0.06742 = 0.04634 0.02495 0.01117 0.01406 O00J 5 1.025147 0.662697 1.294659 11.00000 0.09262 0.06869 = 0.05645 0.02689 0.02688 0.02611 N00K 4 0.765210 0.742170 0.901992 11.00000 0.06104 0.05034 = 0.04257 0.01806 0.00291 0.00001 N00L 4 -0.038742 0.104098 0.101908 11.00000 0.07083 0.04649 = 0.03458 0.01223 0.00509 0.01362 O00M 5 0.395610 0.306324 0.362928 11.00000 0.11258 0.05000 = 0.06964 0.01490 -0.01384 0.01774 O00N 5 0.393811 0.678760 0.378193 11.00000 0.06415 0.05944 = 0.08143 0.03007 -0.00964 0.00706 N00O 4 0.753958 0.662335 0.629135 11.00000 0.04417 0.06266 = 0.03444 0.02146 0.00581 0.01001 N00Q 4 0.565588 0.802387 0.683924 11.00000 0.04576 0.05521 = 0.04690 0.02319 0.00373 0.00908 N00R 4 0.306214 0.408910 0.536892 11.00000 0.06582 0.04135 = 0.04623 0.01764 0.00362 0.00240 N00S 4 -0.324358 0.178048 -0.048810 11.00000 0.05819 0.05163 = 0.04245 0.00300 0.00067 0.00573 C00U 1 0.877767 0.650466 0.794304 11.00000 0.05052 0.04114 = 0.02864 0.00767 0.00580 0.01214 AFIX 43 H00U 2 0.923762 0.695640 0.816541 11.00000 -1.20000 AFIX 0 O00V 5 -0.442730 0.143849 -0.152329 11.00000 0.07911 0.08332 = 0.05445 -0.00546 -0.01270 0.02828 C00W 1 0.515625 0.654317 0.671306 11.00000 0.05027 0.04024 = 0.03571 0.00561 0.01291 0.00920 C00X 1 0.359361 0.553973 0.365892 11.00000 0.03925 0.06283 = 0.03662 0.01638 0.00870 0.00828 N00Y 4 0.857811 0.512614 0.898043 11.00000 0.08917 0.04937 = 0.03435 0.01830 0.00936 0.00900 C00Z 1 0.485125 0.580563 0.660364 11.00000 0.05199 0.05213 = 0.03842 0.01817 0.00728 0.01066 AFIX 43 H00Z 2 0.518087 0.562571 0.692494 11.00000 -1.20000 AFIX 0 C012 1 0.386128 0.630925 0.565518 11.00000 0.05123 0.04619 = 0.03260 0.01519 0.01292 0.01358 AFIX 43 H012 2 0.353816 0.647815 0.532197 11.00000 -1.20000 AFIX 0 C013 1 0.463440 0.680088 0.623162 11.00000 0.04238 0.05186 = 0.03565 0.01343 0.00948 0.01141 C014 1 0.850374 0.787357 0.950301 11.00000 0.05899 0.04658 = 0.03917 0.01552 0.00290 0.01610 O015 5 -0.197592 0.606935 0.136010 11.00000 0.06475 0.08746 = 0.11924 0.05999 0.01758 0.01145 C016 1 0.677469 0.599362 0.597743 11.00000 0.04460 0.05756 = 0.02760 0.01447 0.01222 0.01550 C017 1 0.707984 0.706687 0.927309 11.00000 0.07466 0.06505 = 0.03631 0.02228 -0.00263 -0.00953 AFIX 23 H01A 2 0.746282 0.690813 0.961720 11.00000 -1.20000 H01B 2 0.665005 0.660988 0.886922 11.00000 -1.20000 AFIX 0 C018 1 0.046853 0.573234 0.405298 11.00000 0.05873 0.04132 = 0.03638 0.00277 0.00317 0.01513 AFIX 23 H01C 2 0.013654 0.592755 0.372090 11.00000 -1.20000 H01D 2 0.105599 0.609904 0.436683 11.00000 -1.20000 AFIX 0 C019 1 0.435896 0.567165 0.422770 11.00000 0.04181 0.04815 = 0.03016 0.01028 0.01246 0.01738 AFIX 43 H019 2 0.472504 0.616841 0.451497 11.00000 -1.20000 AFIX 0 C01B 1 0.604264 0.591252 0.541118 11.00000 0.04147 0.06122 = 0.03283 0.01915 0.01234 0.01448 AFIX 43 H01E 2 0.596233 0.632664 0.529893 11.00000 -1.20000 AFIX 0 C01D 1 0.627122 0.775700 0.726912 11.00000 0.04477 0.05112 = 0.03404 0.01552 0.00367 0.00890 C01E 1 -0.181910 -0.028595 -0.290849 11.00000 0.08842 0.05287 = 0.04355 0.02047 0.01886 0.01240 C01F 1 0.408182 0.533385 0.603898 11.00000 0.05409 0.04551 = 0.02854 0.00530 0.00778 0.01413 C01G 1 1.054389 0.717126 1.126316 11.00000 0.05001 0.05053 = 0.04071 0.02352 0.00467 0.01888 C01H 1 -0.189875 0.217757 0.057181 11.00000 0.06187 0.04323 = 0.03001 0.00281 0.00660 0.00254 AFIX 43 H01H 2 -0.211760 0.258634 0.081291 11.00000 -1.20000 AFIX 0 O01I 5 1.265587 0.823988 1.146911 11.00000 0.05321 0.12479 = 0.05487 0.03721 -0.00514 -0.00523 C01J 1 0.329674 0.422216 0.335751 11.00000 0.04575 0.05912 = 0.03642 0.01334 0.01567 0.01060 AFIX 43 H01J 2 0.293977 0.372314 0.306457 11.00000 -1.20000 AFIX 0 C01K 1 0.408150 0.436019 0.393971 11.00000 0.06070 0.06153 = 0.03134 0.01215 0.01356 0.02455 C01L 1 1.049145 0.744019 1.242269 11.00000 0.07100 0.06568 = 0.04076 0.02621 0.00596 0.02522 C01M 1 1.008462 0.718184 1.286396 11.00000 0.07533 0.06346 = 0.03570 0.01623 0.01063 0.02496 C01N 1 -0.236341 0.173047 -0.015968 11.00000 0.05598 0.04305 = 0.04257 0.00865 0.01000 0.01015 C01O 1 0.905573 0.829768 0.927481 11.00000 0.04645 0.05106 = 0.03903 0.00314 0.00622 0.01330 O01P 5 1.031708 0.997114 0.837719 11.00000 0.06976 0.09055 = 0.10251 0.04228 0.02574 0.02898 C01Q 1 0.805075 0.538710 0.795144 11.00000 0.06480 0.05045 = 0.03319 0.01364 0.01177 0.00968 C01R 1 0.304208 0.480399 0.320895 11.00000 0.04204 0.05719 = 0.03552 0.01972 0.01267 0.01262 C01S 1 0.137287 0.397852 0.373233 11.00000 0.04941 0.03697 = 0.02861 0.00364 0.00919 0.00552 C01U 1 0.747972 0.561262 0.692167 11.00000 0.05527 0.05232 = 0.03765 0.01360 0.01053 0.01772 C01V 1 -0.181582 0.481241 0.100215 11.00000 0.04786 0.08246 = 0.05419 0.04326 0.00626 0.00947 C01W 1 0.277367 0.504834 0.495352 11.00000 0.05022 0.04380 = 0.03463 0.01157 0.01851 0.01211 C01X 1 0.813358 0.628189 0.725850 11.00000 0.04592 0.05417 = 0.03287 0.01707 0.01289 0.02046 C01Y 1 1.055794 0.708461 1.012764 11.00000 0.05046 0.04982 = 0.03880 0.01387 0.01205 0.00652 C01Z 1 0.094461 0.396325 0.153795 11.00000 0.06049 0.06370 = 0.02949 0.01243 0.00457 -0.00036 C020 1 0.194980 0.375400 0.419477 11.00000 0.05312 0.04598 = 0.03346 0.01299 0.01320 0.01139 AFIX 43 H020 2 0.189904 0.323457 0.407969 11.00000 -1.20000 AFIX 0 C021 1 -0.057526 0.252318 0.168672 11.00000 0.05591 0.03509 = 0.03181 0.00686 0.01017 0.00410 O023 5 0.760868 0.419073 0.791807 11.00000 0.14767 0.06092 = 0.03607 0.01865 -0.00902 -0.01561 C024 1 0.678996 0.543818 0.622907 11.00000 0.04868 0.05546 = 0.03404 0.01184 0.01335 0.01556 C025 1 0.556943 0.459564 0.515031 11.00000 0.06880 0.04559 = 0.03349 0.00817 0.00198 0.01633 C026 1 0.009516 0.226445 0.205376 11.00000 0.06360 0.04236 = 0.03828 0.01231 0.01484 0.01334 C027 1 0.769186 0.799863 0.820893 11.00000 0.04579 0.04262 = 0.03911 0.00858 0.00929 0.00838 C028 1 0.055052 0.458119 0.165658 11.00000 0.05460 0.06143 = 0.03267 0.01703 0.00889 0.01053 C029 1 -0.125073 0.097680 -0.012766 11.00000 0.05840 0.04911 = 0.02369 0.00361 0.00675 0.00286 AFIX 43 H029 2 -0.101499 0.057248 -0.035390 11.00000 -1.20000 AFIX 0 C02C 1 0.107069 0.527100 0.215554 11.00000 0.04018 0.05821 = 0.04077 0.01482 0.00331 0.00612 AFIX 43 H02C 2 0.083269 0.570230 0.220868 11.00000 -1.20000 AFIX 0 C02E 1 1.128988 0.721464 0.793689 11.00000 0.05400 0.08812 = 0.06698 0.02589 0.02810 0.02237 C02F 1 -0.088866 0.498699 0.140197 11.00000 0.04887 0.07239 = 0.05113 0.03424 0.01010 0.01290 AFIX 43 H02F 2 -0.060939 0.545824 0.180145 11.00000 -1.20000 AFIX 0 C02H 1 0.070401 0.271307 0.271287 11.00000 0.06519 0.04324 = 0.03485 0.00730 0.01471 0.01618 AFIX 43 H02H 2 0.115107 0.251556 0.294261 11.00000 -1.20000 AFIX 0 C02I 1 0.620757 0.474879 0.579959 11.00000 0.07035 0.04857 = 0.03292 0.01153 0.00558 0.01710 AFIX 43 H02I 2 0.624415 0.436076 0.595455 11.00000 -1.20000 AFIX 0 C02J 1 0.597518 0.706177 0.726460 11.00000 0.04885 0.05475 = 0.04017 0.01114 0.00516 0.00854 C02K 1 -0.112546 0.202674 0.094300 11.00000 0.06077 0.04537 = 0.03359 0.00527 0.00899 0.00644 C02L 1 -0.038535 0.447651 0.121559 11.00000 0.04625 0.07228 = 0.04377 0.02883 0.00366 0.00237 C02N 1 0.223612 0.469953 0.261712 11.00000 0.04127 0.06673 = 0.04149 0.02729 0.01264 0.01309 C02O 1 0.861884 0.839473 0.863369 11.00000 0.04647 0.05196 = 0.03630 0.01203 0.00959 0.00851 N02P 4 1.132987 0.924724 0.843561 11.00000 0.05727 0.06569 = 0.06862 0.02282 0.01924 0.00995 C02Q 1 -0.218505 0.024694 -0.242772 11.00000 0.07715 0.04378 = 0.03463 0.00947 0.01044 -0.00137 C02R 1 0.872271 0.605254 0.827895 11.00000 0.05923 0.05877 = 0.03202 0.01890 0.01087 0.01734 O02S 5 -0.193053 -0.094578 -0.300337 11.00000 0.08134 0.07313 = 0.05754 0.01899 0.03336 0.01477 C02T 1 0.196583 0.534986 0.259661 11.00000 0.04039 0.06353 = 0.04276 0.01738 0.00808 0.01634 C02U 1 -0.364980 0.142705 -0.122865 11.00000 0.06260 0.06494 = 0.04391 0.01410 -0.00619 0.01246 C02V 1 0.742517 0.515827 0.727051 11.00000 0.07273 0.04619 = 0.03267 0.01230 0.01097 0.00436 AFIX 43 H02V 2 0.697094 0.470293 0.704783 11.00000 -1.20000 AFIX 0 N02W 4 -0.306398 0.523842 0.134054 11.00000 0.05107 0.09414 = 0.08559 0.05108 0.01284 0.01193 C02X 1 1.005728 0.687533 0.940277 11.00000 0.05626 0.04668 = 0.04382 0.01674 0.01608 0.01663 AFIX 43 H02X 2 1.023740 0.714936 0.917104 11.00000 -1.20000 AFIX 0 N02Y 4 0.054421 0.329554 0.088217 11.00000 0.06172 0.05717 = 0.03377 0.00796 0.00788 0.01173 C031 1 -0.193769 0.119095 -0.052145 11.00000 0.06222 0.04094 = 0.02939 0.00555 0.00568 -0.00086 C032 1 -0.090767 0.137523 0.062106 11.00000 0.05844 0.04575 = 0.03406 0.01072 0.00678 0.00765 C033 1 -0.061633 0.325647 0.202317 11.00000 0.05570 0.04445 = 0.02891 0.00787 0.01186 0.00807 AFIX 43 H033 2 -0.108189 0.343955 0.179335 11.00000 -1.20000 AFIX 0 C034 1 0.002070 0.374117 0.270336 11.00000 0.04501 0.04560 = 0.03655 0.00838 0.00944 0.00671 C035 1 0.911392 0.585811 0.937219 11.00000 0.07640 0.05492 = 0.02417 0.00545 0.00937 0.01410 C036 1 -0.231910 0.088936 -0.129888 11.00000 0.07239 0.04464 = 0.03406 0.00889 0.01258 0.00123 N038 4 0.510459 0.385711 0.463716 11.00000 0.09286 0.05395 = 0.04436 0.00856 -0.01232 0.02190 C039 1 0.931867 0.628267 0.903695 11.00000 0.06843 0.05101 = 0.02808 0.01803 0.00823 0.01870 C03B 1 0.068307 0.346168 0.305885 11.00000 0.05334 0.04503 = 0.02740 0.01074 0.01109 0.00657 C03C 1 0.996644 0.860540 0.965380 11.00000 0.04660 0.04161 = 0.04302 0.00504 0.01145 0.01469 AFIX 43 H03C 2 1.024464 0.854361 1.007178 11.00000 -1.20000 AFIX 0 C03D 1 -0.057536 0.020766 0.072331 11.00000 0.08477 0.05238 = 0.03664 0.00857 0.01760 0.02729 AFIX 23 H03A 2 -0.019071 0.006507 0.108027 11.00000 -1.20000 H03B 2 -0.040283 0.001820 0.030376 11.00000 -1.20000 AFIX 0 C03E 1 0.377941 0.456689 0.598657 11.00000 0.06465 0.04478 = 0.03938 0.01530 0.00394 0.00890 C03F 1 1.134453 0.774353 1.159570 11.00000 0.04966 0.05066 = 0.03707 0.01663 0.00183 0.00947 C03H 1 1.196083 0.758635 1.004655 11.00000 0.06667 0.08162 = 0.05534 0.03718 0.01458 0.01193 AFIX 23 H03L 2 1.246181 0.804455 1.032592 11.00000 -1.20000 H03M 2 1.158306 0.762824 0.961814 11.00000 -1.20000 AFIX 0 C03I 1 1.012031 0.702682 1.168824 11.00000 0.06427 0.05514 = 0.03747 0.01444 0.01257 0.02602 AFIX 43 H03N 2 0.957693 0.664523 1.147591 11.00000 -1.20000 AFIX 0 C03J 1 1.174842 0.614919 0.921998 11.00000 0.08243 0.08494 = 0.06099 0.03473 0.03563 0.02980 AFIX 23 H03O 2 1.125371 0.625799 0.889807 11.00000 -1.20000 H03P 2 1.210429 0.589389 0.894460 11.00000 -1.20000 AFIX 0 C03K 1 1.007959 0.907737 0.881377 11.00000 0.04921 0.05158 = 0.04878 0.00959 0.01142 0.00727 C03N 1 1.168481 0.813872 1.233265 11.00000 0.05928 0.06599 = 0.03308 0.01201 -0.00275 0.01315 AFIX 43 H03Q 2 1.222937 0.852146 1.256127 11.00000 -1.20000 AFIX 0 C03Q 1 -0.081387 0.378053 0.061328 11.00000 0.05044 0.06882 = 0.04233 0.02809 0.00286 -0.00199 C03R 1 1.047869 0.899608 0.944481 11.00000 0.04385 0.06229 = 0.05025 0.01352 0.00612 0.01357 AFIX 43 H03R 2 1.110335 0.921403 0.972198 11.00000 -1.20000 AFIX 0 C03S 1 -0.425367 0.407470 0.082364 11.00000 0.04477 0.09507 = 0.04388 0.02766 0.00890 0.00987 C03T 1 -0.006721 0.566534 0.449379 11.00000 0.05318 0.07353 = 0.05500 0.00363 0.01460 0.01331 AFIX 23 H03D 2 -0.061922 0.525523 0.418220 11.00000 -1.20000 H03E 2 -0.026365 0.613746 0.466977 11.00000 -1.20000 AFIX 0 C03V 1 0.541801 0.857457 0.847659 11.00000 0.07696 0.07285 = 0.06410 0.00790 0.01955 0.01504 AFIX 23 H03F 2 0.526196 0.811354 0.803358 11.00000 -1.20000 H03G 2 0.485566 0.863941 0.856892 11.00000 -1.20000 AFIX 0 C03W 1 -0.157143 -0.017907 0.050659 11.00000 0.09692 0.04291 = 0.05220 0.00954 0.02495 0.01353 AFIX 23 H03H 2 -0.163136 -0.072880 0.031801 11.00000 -1.20000 H03I 2 -0.194451 -0.007530 0.011584 11.00000 -1.20000 AFIX 0 C03X 1 1.126096 0.798956 1.272100 11.00000 0.06129 0.06791 = 0.02566 0.01727 0.00410 0.01501 AFIX 43 H03X 2 1.150453 0.827573 1.321986 11.00000 -1.20000 AFIX 0 C03Y 1 0.042663 0.550903 0.514054 11.00000 0.06848 0.08744 = 0.04315 0.01526 0.02212 0.02187 AFIX 23 H03J 2 0.108171 0.573804 0.531859 11.00000 -1.20000 H03K 2 0.020395 0.575852 0.552309 11.00000 -1.20000 AFIX 0 C044 1 -0.528890 0.464085 0.238875 11.00000 0.08193 0.12048 = 0.07101 0.02852 0.03728 0.02925 AFIX 23 H04G 2 -0.590654 0.462082 0.239625 11.00000 -1.20000 H04H 2 -0.533181 0.446878 0.189216 11.00000 -1.20000 AFIX 0 N047 4 0.256321 0.605249 0.298261 11.00000 0.04614 0.05055 = 0.06105 0.02277 0.00325 0.00638 C048 1 0.947291 0.615254 1.011092 11.00000 0.06101 0.06230 = 0.03444 0.02454 0.00974 0.01501 AFIX 43 H048 2 0.924503 0.591105 1.034843 11.00000 -1.20000 AFIX 0 C049 1 1.221578 0.728441 0.831482 11.00000 0.06892 0.09067 = 0.06275 0.03224 0.03227 0.03315 C04D 1 1.057015 0.944396 0.852090 11.00000 0.04868 0.06268 = 0.06308 0.02209 0.01435 0.01202 C04F 1 0.612612 0.847339 0.912092 11.00000 0.08628 0.08190 = 0.05506 0.00991 0.02622 0.01256 AFIX 23 H04A 2 0.671793 0.849322 0.906455 11.00000 -1.20000 H04B 2 0.620969 0.890360 0.956998 11.00000 -1.20000 AFIX 0 C04G 1 0.029432 0.466988 0.497537 11.00000 0.08132 0.09905 = 0.04695 0.03024 0.03148 0.01739 AFIX 23 H04C 2 0.029974 0.438316 0.449778 11.00000 -1.20000 H04D 2 -0.029960 0.447962 0.497871 11.00000 -1.20000 AFIX 0 C04J 1 1.276141 0.798190 0.880381 11.00000 0.05470 0.08078 = 0.06231 0.01369 0.02099 0.01902 AFIX 43 H04J 2 1.336423 0.802412 0.908611 11.00000 -1.20000 AFIX 0 C04K 1 1.236546 0.690198 0.981508 11.00000 0.06567 0.09802 = 0.05092 0.02947 0.01902 0.02612 AFIX 23 H04I 2 1.285805 0.704270 0.966861 11.00000 -1.20000 H04K 2 1.264861 0.681346 1.023780 11.00000 -1.20000 AFIX 0 C04L 1 0.872443 0.453608 0.926106 11.00000 0.13061 0.05911 = 0.05237 0.03189 0.02868 0.01688 AFIX 23 H04L 2 0.833106 0.403905 0.889964 11.00000 -1.20000 H04M 2 0.857175 0.466799 0.968950 11.00000 -1.20000 AFIX 0 C04O 1 1.154260 0.859121 0.846182 11.00000 0.05551 0.07131 = 0.05597 0.01377 0.01989 0.00960 C04P 1 -0.462895 0.349096 0.091300 11.00000 0.05262 0.07924 = 0.05868 0.01087 0.02358 0.00750 AFIX 43 H04P 2 -0.521949 0.319871 0.059410 11.00000 -1.20000 AFIX 0 C04R 1 -0.313760 0.068426 0.054594 11.00000 0.07995 0.06503 = 0.07004 0.01907 0.04282 0.02106 AFIX 23 H04E 2 -0.360179 0.020664 0.033015 11.00000 -1.20000 H04F 2 -0.287302 0.068679 0.019339 11.00000 -1.20000 AFIX 0 C04S 1 0.981319 0.450540 0.945674 11.00000 0.12312 0.07074 = 0.05254 0.03623 0.01965 0.03048 AFIX 23 H04N 2 1.017771 0.499469 0.985258 11.00000 -1.20000 H04O 2 0.990006 0.411866 0.963793 11.00000 -1.20000 AFIX 0 C04T 1 0.798167 0.840072 1.220756 11.00000 0.11115 0.12734 = 0.08362 0.05814 0.06069 0.05876 C04U 1 -0.343333 0.083275 -0.235011 11.00000 0.06970 0.05361 = 0.04466 0.01857 -0.00103 0.00716 AFIX 43 H04U 2 -0.397548 0.094830 -0.256835 11.00000 -1.20000 AFIX 0 C04V 1 -0.028705 0.322065 0.038590 11.00000 0.05710 0.05684 = 0.03675 0.01443 -0.00162 -0.00869 C04Y 1 0.768993 0.703348 0.587665 11.00000 0.05264 0.08765 = 0.05690 0.04510 0.01073 0.00974 AFIX 23 H04Q 2 0.804089 0.755525 0.620448 11.00000 -1.20000 H04R 2 0.709904 0.705587 0.557698 11.00000 -1.20000 AFIX 0 C052 1 -0.309185 0.105426 -0.160493 11.00000 0.07013 0.05168 = 0.03842 0.00979 0.00600 0.00185 N053 4 1.257883 0.662943 0.813179 11.00000 0.08258 0.08098 = 0.09482 0.02795 0.04716 0.03094 AFIX 3 H053 2 1.265203 0.644843 0.844889 11.00000 -1.20000 AFIX 0 C054 1 -0.486106 0.415978 0.269428 11.00000 0.07992 0.11453 = 0.05768 0.02361 0.03932 0.03523 AFIX 23 H05G 2 -0.473918 0.438883 0.320805 11.00000 -1.20000 H05H 2 -0.427136 0.414955 0.263662 11.00000 -1.20000 AFIX 0 C055 1 1.243533 0.862679 0.888759 11.00000 0.04542 0.09504 = 0.05279 0.01162 0.00798 0.00256 C056 1 0.579182 0.883583 0.708148 11.00000 0.05937 0.04798 = 0.06561 0.02627 -0.00370 0.00691 AFIX 23 H05A 2 0.553418 0.894828 0.666972 11.00000 -1.20000 H05B 2 0.644826 0.907323 0.730227 11.00000 -1.20000 AFIX 0 N058 4 0.754750 0.956152 1.255180 11.00000 0.14589 0.11842 = 0.12845 0.06661 0.08095 0.06666 AFIX 43 H058 2 0.724248 0.952876 1.212991 11.00000 -1.20000 AFIX 0 C05B 1 0.668154 0.871311 1.388466 11.00000 0.16199 0.15267 = 0.10171 0.05583 0.07476 0.04270 AFIX 23 H05I 2 0.651241 0.903558 1.427578 11.00000 -1.20000 H05J 2 0.620144 0.824104 1.360296 11.00000 -1.20000 AFIX 0 C05E 1 1.019466 0.435405 0.892037 11.00000 0.11249 0.08624 = 0.07897 0.03346 0.02633 0.03256 AFIX 23 H05K 2 0.972005 0.398334 0.847008 11.00000 -1.20000 H05L 2 1.068437 0.410152 0.903733 11.00000 -1.20000 AFIX 0 C05J 1 0.110022 0.454363 0.556248 11.00000 0.06985 0.10129 = 0.07422 0.04579 0.02948 0.01255 AFIX 23 H05C 2 0.169337 0.480738 0.561283 11.00000 -1.20000 H05D 2 0.103450 0.476670 0.602664 11.00000 -1.20000 AFIX 0 C05K 1 -0.352219 0.588906 0.161829 11.00000 0.06682 0.09492 = 0.12514 0.06730 0.02791 0.01975 AFIX 23 H05M 2 -0.304296 0.633422 0.199430 11.00000 -1.20000 H05N 2 -0.381102 0.602280 0.122583 11.00000 -1.20000 AFIX 0 C05N 1 0.211189 0.447242 0.074057 11.00000 0.08043 0.13039 = 0.08298 0.05442 0.03232 0.03003 AFIX 23 H05O 2 0.150957 0.447520 0.077601 11.00000 -1.20000 H05P 2 0.206402 0.448870 0.028638 11.00000 -1.20000 AFIX 0 C05O 1 0.949146 0.891122 1.336522 11.00000 0.11260 0.09260 = 0.10454 0.03299 0.06572 0.04143 C05P 1 0.901081 0.940398 1.322249 11.00000 0.12613 0.09404 = 0.11171 0.04692 0.06588 0.05696 AFIX 43 H05Q 2 0.925267 0.993013 1.349457 11.00000 -1.20000 AFIX 0 C05U 1 0.161998 0.303467 0.026281 11.00000 0.09445 0.10904 = 0.05386 0.01912 0.02346 0.02712 AFIX 23 H05R 2 0.119867 0.309660 -0.013780 11.00000 -1.20000 H05S 2 0.189790 0.261997 0.006480 11.00000 -1.20000 AFIX 0 C05W 1 0.018002 0.018280 -0.394012 11.00000 0.14586 0.11212 = 0.13018 0.01251 0.07571 0.02419 AFIX 23 H05E 2 -0.011076 -0.000729 -0.445987 11.00000 -1.20000 H05F 2 -0.000193 0.065323 -0.372451 11.00000 -1.20000 AFIX 0 C060 1 0.193220 0.351994 0.571533 11.00000 0.08476 0.07050 = 0.06343 0.03419 0.00616 -0.00060 AFIX 23 H06A 2 0.222494 0.392504 0.620176 11.00000 -1.20000 H06B 2 0.174787 0.305285 0.575859 11.00000 -1.20000 AFIX 0 C064 1 -0.470499 0.543702 0.283273 11.00000 0.09017 0.12267 = 0.08490 0.00344 0.02878 0.04549 AFIX 23 H06I 2 -0.445690 0.551086 0.333093 11.00000 -1.20000 H06J 2 -0.510263 0.578713 0.280967 11.00000 -1.20000 AFIX 0 C065 1 1.177820 0.960974 0.809205 11.00000 0.06660 0.10566 = 0.07972 0.03775 0.03202 0.00293 AFIX 23 H06C 2 1.215132 1.011057 0.846119 11.00000 -1.20000 H06D 2 1.129557 0.969653 0.774232 11.00000 -1.20000 AFIX 0 C06D 1 -0.116735 -0.059085 -0.384410 11.00000 0.14276 0.07437 = 0.07456 0.02154 0.06101 0.01320 AFIX 23 H06E 2 -0.131350 -0.109954 -0.386644 11.00000 -1.20000 H06F 2 -0.153586 -0.061037 -0.430592 11.00000 -1.20000 AFIX 0 C06E 1 0.708070 0.448488 0.443290 11.00000 0.09705 0.16172 = 0.05710 0.00728 0.01755 0.07446 AFIX 23 H06K 2 0.713993 0.432333 0.396609 11.00000 -1.20000 H06L 2 0.648405 0.460687 0.437744 11.00000 -1.20000 AFIX 0 N06H 4 0.961627 0.762076 1.318692 11.00000 0.11764 0.09695 = 0.06696 0.03836 0.05334 0.04655 C06I 1 1.338957 0.666781 0.793973 11.00000 0.07499 0.12642 = 0.12883 0.01361 0.05042 0.02123 AFIX 23 H06G 2 1.344130 0.614960 0.768941 11.00000 -1.20000 H06H 2 1.393316 0.692401 0.837965 11.00000 -1.20000 AFIX 0 C9 1 0.460204 0.508606 0.438633 11.00000 0.04670 0.05915 = 0.04081 0.02029 0.02040 0.02181 C16 1 0.172503 0.400008 0.207396 11.00000 0.05127 0.05191 = 0.03765 0.02326 0.01636 0.01345 AFIX 43 H16 2 0.190302 0.355388 0.206688 11.00000 -1.20000 AFIX 0 C17 1 0.339916 0.619103 0.349376 11.00000 0.04955 0.05762 = 0.04932 0.02294 0.00235 0.01245 C22 1 0.247252 0.664494 0.271656 11.00000 0.05721 0.05680 = 0.07568 0.02760 -0.00776 0.01306 AFIX 23 H22A 2 0.182232 0.662492 0.251004 11.00000 -1.20000 H22B 2 0.276342 0.714374 0.312238 11.00000 -1.20000 AFIX 0 C24 1 0.435324 0.369379 0.404038 11.00000 0.08403 0.05462 = 0.03517 0.00550 -0.00294 0.02086 BR1 3 -0.257958 0.338260 0.253620 11.00000 0.09274 0.09366 = 0.08243 0.05116 0.04943 0.04521 O3AA 5 0.433691 0.783185 0.599171 11.00000 0.05477 0.05549 = 0.06530 0.03012 -0.00655 0.00738 C1BA 1 0.138631 0.476344 0.396566 11.00000 0.05735 0.04495 = 0.03238 0.01425 0.01330 0.00997 C3 1 0.355140 0.557188 0.555731 11.00000 0.05197 0.04634 = 0.02888 0.00855 0.01821 0.01633 C5 1 0.260805 0.429664 0.483260 11.00000 0.04616 0.04222 = 0.02824 0.00700 0.00983 0.00269 C8 1 0.213059 0.527387 0.452449 11.00000 0.04608 0.04155 = 0.03155 0.00704 0.01372 0.00635 AFIX 43 H8 2 0.221116 0.579122 0.462230 11.00000 -1.20000 AFIX 0 C2EA 1 1.099713 0.788542 0.802369 11.00000 0.04718 0.08037 = 0.04181 0.02084 0.01037 0.01480 AFIX 43 H2EA 2 1.038466 0.784357 0.776200 11.00000 -1.20000 AFIX 0 C6DA 1 -0.223019 0.415371 0.042556 11.00000 0.05250 0.08787 = 0.05489 0.04566 0.00465 0.00264 AFIX 43 H6DA 2 -0.286134 0.404822 0.017109 11.00000 -1.20000 AFIX 0 C30 1 -0.173494 0.361306 0.019209 11.00000 0.07008 0.07725 = 0.03851 0.02730 -0.00134 -0.00003 AFIX 43 H30 2 -0.201420 0.316046 -0.022863 11.00000 -1.20000 AFIX 0 C1 1 -0.005878 0.451226 0.302427 11.00000 0.04540 0.04609 = 0.03019 0.01326 0.00375 0.01317 C0AA 1 0.727375 0.743405 0.835982 11.00000 0.04511 0.05179 = 0.03561 0.01290 0.00212 0.00481 C1AA 1 0.539234 0.519738 0.498439 11.00000 0.05664 0.05052 = 0.03589 0.01768 0.01253 0.02096 C4 1 0.263475 0.341366 0.539180 11.00000 0.08935 0.05562 = 0.04944 0.02851 -0.00179 -0.00307 AFIX 23 H4A 2 0.311020 0.324050 0.566315 11.00000 -1.20000 H4B 2 0.235270 0.301171 0.490311 11.00000 -1.20000 AFIX 0 C2AA 1 -0.418378 0.330863 0.144877 11.00000 0.06985 0.06414 = 0.07402 0.01789 0.05054 0.01078 C6 1 0.648358 0.693528 0.784123 11.00000 0.05123 0.05049 = 0.04182 0.01634 0.01143 0.01259 AFIX 43 H6 2 0.627441 0.648912 0.787454 11.00000 -1.20000 AFIX 0 C7 1 0.715601 0.817660 0.768595 11.00000 0.05114 0.05934 = 0.03537 0.01200 0.00917 0.01275 AFIX 43 H7 2 0.739564 0.858621 0.761354 11.00000 -1.20000 AFIX 0 C4AA 1 -0.231090 0.541195 0.123935 11.00000 0.05423 0.08590 = 0.07530 0.04914 0.00461 0.02367 C3AA 1 -0.339054 0.451159 0.129740 11.00000 0.03982 0.08442 = 0.06395 0.03385 0.00913 0.01785 C10 1 -0.288433 0.429026 0.178572 11.00000 0.05893 0.06292 = 0.04497 0.02279 0.01194 0.01663 AFIX 43 H10 2 -0.227852 0.456235 0.208212 11.00000 -1.20000 AFIX 0 C8BA 1 -0.327162 0.365762 0.184227 11.00000 0.06598 0.05555 = 0.05840 0.01943 0.02760 0.01994 C13 1 0.014041 0.143376 0.172014 11.00000 0.07315 0.05069 = 0.03709 0.01247 0.00159 0.02062 C14 1 0.821607 0.678500 0.690983 11.00000 0.04442 0.05692 = 0.03547 0.01879 0.01444 0.01560 C18 1 0.914381 0.878410 0.844061 11.00000 0.05215 0.04936 = 0.03887 0.00541 0.00011 0.00441 AFIX 43 H18 2 0.886822 0.886423 0.803273 11.00000 -1.20000 AFIX 0 C23 1 0.560815 0.326423 0.463247 11.00000 0.12682 0.06516 = 0.06240 0.01297 -0.01597 0.03902 AFIX 23 H23A 2 0.516817 0.276926 0.437665 11.00000 -1.20000 H23B 2 0.591410 0.333984 0.512664 11.00000 -1.20000 AFIX 0 C28 1 -0.378674 0.205111 -0.008864 11.00000 0.06350 0.06612 = 0.04646 0.00515 0.00613 0.01746 AFIX 23 H28A 2 -0.428219 0.219984 -0.036944 11.00000 -1.20000 H28B 2 -0.341325 0.250794 0.034474 11.00000 -1.20000 AFIX 0 C5AA 1 -0.359324 0.135033 0.072729 11.00000 0.07042 0.07541 = 0.06084 0.01295 0.03545 0.02160 AFIX 23 H5AA 2 -0.394586 0.128349 0.100975 11.00000 -1.20000 H5AB 2 -0.310757 0.181543 0.103723 11.00000 -1.20000 AFIX 0 C0BA 1 -0.296599 0.044654 -0.275382 11.00000 0.08497 0.05438 = 0.04141 0.01171 0.01764 0.00249 AFIX 43 H0BA 2 -0.317080 0.031760 -0.324631 11.00000 -1.20000 AFIX 0 C6BA 1 1.184518 0.786952 1.118255 11.00000 0.05780 0.07300 = 0.04374 0.01733 0.00533 0.01178 N1BA 4 -0.142305 -0.004671 -0.327178 11.00000 0.12834 0.05678 = 0.05327 0.01242 0.04300 0.00249 C9AA 1 -0.185747 0.048428 -0.170242 11.00000 0.07609 0.04741 = 0.03155 0.01186 0.01635 0.00770 AFIX 43 H9AA 2 -0.131666 0.037142 -0.147792 11.00000 -1.20000 AFIX 0 C7AA 1 0.579531 0.924330 0.838097 11.00000 0.07523 0.05272 = 0.07057 0.00238 0.00928 0.01405 AFIX 23 H7AA 2 0.644893 0.928551 0.847613 11.00000 -1.20000 H7AB 2 0.572982 0.970641 0.873174 11.00000 -1.20000 AFIX 0 C3BA 1 0.805281 0.484116 0.827061 11.00000 0.08004 0.05564 = 0.03424 0.02120 0.00585 0.00242 C5BA 1 1.055899 0.495118 0.878312 11.00000 0.10087 0.08070 = 0.06939 0.02572 0.02440 0.03732 AFIX 23 H5BA 2 1.006067 0.516741 0.860101 11.00000 -1.20000 H5BB 2 1.080303 0.473602 0.840678 11.00000 -1.20000 AFIX 0 C4BA 1 1.016618 0.680188 1.049274 11.00000 0.05572 0.05469 = 0.03687 0.02358 0.00994 0.01768 C11 1 -0.197190 0.005473 0.109912 11.00000 0.09844 0.06528 = 0.07165 0.02266 0.03464 0.00924 AFIX 23 H11A 2 -0.243894 -0.038245 0.099572 11.00000 -1.20000 H11B 2 -0.148320 0.016300 0.155204 11.00000 -1.20000 AFIX 0 N12 4 -0.465635 0.275620 0.156974 11.00000 0.08165 0.07264 = 0.10592 0.02911 0.06035 0.01375 AFIX 3 H12 2 -0.430395 0.268870 0.192644 11.00000 -1.20000 AFIX 0 C6AA 1 0.532669 0.918759 0.764128 11.00000 0.07282 0.04221 = 0.08029 0.01659 0.00698 0.01321 AFIX 23 H6AA 2 0.528731 0.969853 0.768364 11.00000 -1.20000 H6AB 2 0.470053 0.888050 0.744793 11.00000 -1.20000 AFIX 0 C8AA 1 0.585181 0.775570 0.917856 11.00000 0.08734 0.09626 = 0.06153 0.01302 0.03170 -0.01123 AFIX 23 H8AA 2 0.535213 0.779461 0.935793 11.00000 -1.20000 H8AB 2 0.561459 0.733605 0.869861 11.00000 -1.20000 AFIX 0 C7BA 1 0.247439 0.592364 0.148034 11.00000 0.07129 0.08966 = 0.08838 0.05197 0.01055 0.01332 AFIX 23 H7BA 2 0.254730 0.609221 0.112442 11.00000 -1.20000 H7BB 2 0.181726 0.578541 0.137412 11.00000 -1.20000 AFIX 0 C19 1 0.232377 0.372142 0.070612 11.00000 0.09468 0.13574 = 0.05784 0.02924 0.02896 0.04198 AFIX 23 H19A 2 0.284025 0.366320 0.054747 11.00000 -1.20000 H19B 2 0.253262 0.376228 0.119452 11.00000 -1.20000 AFIX 0 C25 1 -0.422290 0.573437 0.190906 11.00000 0.09166 0.09628 = 0.10797 0.04384 0.04495 0.03473 AFIX 23 H25A 2 -0.466248 0.525453 0.155596 11.00000 -1.20000 H25B 2 -0.455590 0.613618 0.196426 11.00000 -1.20000 AFIX 0 C26 1 0.288086 0.657152 0.217432 11.00000 0.06312 0.07845 = 0.09186 0.04780 0.00058 0.00814 AFIX 23 H26A 2 0.287778 0.703166 0.209469 11.00000 -1.20000 H26B 2 0.352190 0.656604 0.238109 11.00000 -1.20000 AFIX 0 C27 1 1.132457 0.560092 0.944209 11.00000 0.07740 0.08305 = 0.06560 0.03343 0.02427 0.03184 AFIX 23 H27A 2 1.106812 0.587153 0.979533 11.00000 -1.20000 H27B 2 1.179521 0.538647 0.966432 11.00000 -1.20000 AFIX 0 C0FA 1 -0.106345 0.074339 -0.304519 11.00000 0.14237 0.07234 = 0.06175 0.02163 0.05705 0.01287 C29 1 0.113598 0.284032 0.062166 11.00000 0.08216 0.06722 = 0.05068 0.01378 0.01239 0.02116 AFIX 23 H29A 2 0.157879 0.281373 0.103479 11.00000 -1.20000 H29B 2 0.075810 0.232392 0.030677 11.00000 -1.20000 AFIX 0 C2BA 1 -0.552641 0.281602 0.163538 11.00000 0.08663 0.10059 = 0.11419 0.03845 0.06554 0.02040 AFIX 23 H2BA 2 -0.587963 0.231113 0.150951 11.00000 -1.20000 H2BB 2 -0.586665 0.300115 0.129727 11.00000 -1.20000 AFIX 0 C4CA 1 -0.026923 0.111082 -0.246309 11.00000 0.12376 0.07817 = 0.08257 0.02501 0.06559 0.01818 AFIX 43 H4CA 2 -0.004661 0.089257 -0.214654 11.00000 -1.20000 AFIX 0 C3CA 1 0.925098 0.814701 1.295166 11.00000 0.10628 0.08155 = 0.07762 0.04200 0.05424 0.04589 C0CA 1 0.771823 0.590675 0.480841 11.00000 0.06131 0.16186 = 0.05322 0.03628 0.03126 0.02279 AFIX 23 H0CA 2 0.794527 0.586616 0.442691 11.00000 -1.20000 H0CB 2 0.706627 0.589244 0.462574 11.00000 -1.20000 AFIX 0 C1CA 1 0.818985 0.666003 0.541600 11.00000 0.06609 0.14515 = 0.04815 0.05251 0.01152 0.00076 AFIX 23 H1CA 2 0.836871 0.700494 0.522321 11.00000 -1.20000 H1CB 2 0.875375 0.660670 0.572225 11.00000 -1.20000 AFIX 0 C9BA 1 0.780937 0.520598 0.494856 11.00000 0.07227 0.16575 = 0.05103 0.02050 0.02626 0.05135 AFIX 23 H9BA 2 0.840319 0.510597 0.494605 11.00000 -1.20000 H9BB 2 0.781509 0.532546 0.543021 11.00000 -1.20000 AFIX 0 C2CA 1 0.845261 0.788699 1.232941 11.00000 0.11311 0.10138 = 0.07929 0.05105 0.05902 0.04701 AFIX 43 H2CA 2 0.825002 0.737045 1.200592 11.00000 -1.20000 AFIX 0 C20 1 0.707691 0.381310 0.462284 11.00000 0.11810 0.13317 = 0.08559 -0.02537 0.00573 0.07578 AFIX 23 H20A 2 0.758453 0.359624 0.453604 11.00000 -1.20000 H20B 2 0.721023 0.400998 0.513749 11.00000 -1.20000 AFIX 0 C6CA 1 -0.090240 0.178103 -0.335655 11.00000 0.14102 0.09235 = 0.09128 0.04195 0.06105 0.00935 AFIX 43 H6CA 2 -0.113318 0.199688 -0.367366 11.00000 -1.20000 AFIX 0 C5CA 1 -0.139347 0.114534 -0.344971 11.00000 0.14436 0.10487 = 0.06734 0.02972 0.05350 0.02241 C7CA 1 0.021200 0.182351 -0.234440 11.00000 0.12662 0.07460 = 0.09310 0.02979 0.05257 0.01853 C1DA 1 0.280883 0.522884 0.136771 11.00000 0.07876 0.09816 = 0.07653 0.04940 0.03152 0.02446 AFIX 23 H1DA 2 0.297320 0.516687 0.181281 11.00000 -1.20000 H1DB 2 0.336731 0.529561 0.126820 11.00000 -1.20000 AFIX 0 C9CA 1 -0.020039 -0.038635 -0.372851 11.00000 0.13923 0.11732 = 0.09346 0.02702 0.05183 0.03390 AFIX 23 H9CA 2 -0.003924 -0.085921 -0.397041 11.00000 -1.20000 H9CB 2 0.013937 -0.020899 -0.321554 11.00000 -1.20000 AFIX 0 N0DA 4 0.042549 0.275427 -0.279018 11.00000 0.18692 0.08459 = 0.10307 0.03256 0.06405 -0.01037 AFIX 43 H0DA 2 0.071644 0.314948 -0.238406 11.00000 -1.20000 AFIX 0 C8CA 1 -0.006684 0.214320 -0.281588 11.00000 0.14529 0.06897 = 0.08470 0.03059 0.05477 0.01717 C4DA 1 -0.238879 0.072205 0.120444 11.00000 0.09282 0.07267 = 0.05877 0.02279 0.03422 0.01058 AFIX 23 H4DA 2 -0.190086 0.117658 0.138584 11.00000 -1.20000 H4DB 2 -0.264410 0.078625 0.157520 11.00000 -1.20000 AFIX 0 C3DA 1 0.107814 0.370844 0.535453 11.00000 0.08195 0.09759 = 0.06801 0.04595 0.01664 -0.01078 AFIX 23 H3DA 2 0.057880 0.348794 0.545208 11.00000 -1.20000 H3DB 2 0.092866 0.345709 0.483745 11.00000 -1.20000 AFIX 0 C9DA 1 0.655000 0.757610 0.962240 11.00000 0.08977 0.08308 = 0.05549 0.02352 0.02289 -0.00681 AFIX 23 H9DA 2 0.628007 0.733453 0.986232 11.00000 -1.20000 H9DB 2 0.698210 0.805197 0.999334 11.00000 -1.20000 AFIX 0 C5DA 1 -0.542905 0.333273 0.236354 11.00000 0.09650 0.10222 = 0.09522 0.01308 0.05712 0.01984 AFIX 23 H5DA 2 -0.515812 0.310252 0.268234 11.00000 -1.20000 H5DB 2 -0.604423 0.335298 0.236592 11.00000 -1.20000 AFIX 0 C7DA 1 -0.385796 0.568497 0.262616 11.00000 0.12280 0.09180 = 0.07280 0.01742 0.03018 0.03504 AFIX 23 H7DA 2 -0.347149 0.617900 0.300001 11.00000 -1.20000 H7DB 2 -0.348483 0.531140 0.259290 11.00000 -1.20000 AFIX 0 C2DA 1 0.923032 0.734323 1.363169 11.00000 0.17467 0.12128 = 0.09644 0.06175 0.07538 0.05260 AFIX 23 H2DA 2 0.883387 0.683295 1.331993 11.00000 -1.20000 H2DB 2 0.973876 0.729716 1.399465 11.00000 -1.20000 AFIX 0 C8DA 1 0.811805 0.911628 1.264616 11.00000 0.11516 0.10794 = 0.10803 0.05117 0.06491 0.06010 C0EA 1 -0.420928 0.147866 0.013171 11.00000 0.06927 0.08030 = 0.06559 0.00235 0.02561 0.02124 AFIX 23 H0EA 2 -0.471529 0.165111 0.026522 11.00000 -1.20000 H0EB 2 -0.447097 0.098862 -0.028935 11.00000 -1.20000 AFIX 0 C1EA 1 0.632217 0.324379 0.428885 11.00000 0.13454 0.10359 = 0.09603 -0.00514 -0.00618 0.06441 AFIX 23 H1EA 2 0.651729 0.276996 0.422315 11.00000 -1.20000 H1EB 2 0.601759 0.321577 0.381142 11.00000 -1.20000 AFIX 0 C3EA 1 0.115210 0.036906 -0.375268 11.00000 0.16220 0.10896 = 0.13405 0.01893 0.05835 0.02873 AFIX 23 H3EA 2 0.135563 -0.009588 -0.394484 11.00000 -1.20000 H3EB 2 0.145793 0.060565 -0.323133 11.00000 -1.20000 AFIX 0 C7EA 1 0.670969 0.909691 1.343206 11.00000 0.14300 0.15364 = 0.10339 0.03828 0.07047 0.04699 AFIX 23 H7EA 2 0.610919 0.920178 1.326797 11.00000 -1.20000 H7EB 2 0.679114 0.873870 1.300832 11.00000 -1.20000 AFIX 0 C9EA 1 0.746330 1.013365 1.323253 11.00000 0.14527 0.11519 = 0.13379 0.05123 0.07513 0.07015 AFIX 23 H9EA 2 0.799348 1.056846 1.347506 11.00000 -1.20000 H9EB 2 0.691585 1.032072 1.309709 11.00000 -1.20000 AFIX 0 C5EA 1 0.783747 0.798834 1.372386 11.00000 0.20255 0.15347 = 0.10554 0.06836 0.08414 0.05642 AFIX 23 H5EA 2 0.785847 0.814735 1.335085 11.00000 -1.20000 H5EB 2 0.736767 0.751106 1.348641 11.00000 -1.20000 AFIX 0 C8EA 1 0.740745 0.981425 1.372902 11.00000 0.15050 0.12653 = 0.13574 0.03223 0.07951 0.05272 AFIX 23 H8EA 2 0.728741 1.019431 1.411948 11.00000 -1.20000 H8EB 2 0.800605 0.972740 1.393702 11.00000 -1.20000 AFIX 0 C6EA 1 0.751313 0.853685 1.418117 11.00000 0.19259 0.16808 = 0.09818 0.06100 0.09202 0.04541 AFIX 23 H6EA 2 0.745042 0.836554 1.453793 11.00000 -1.20000 H6EB 2 0.799068 0.901079 1.443875 11.00000 -1.20000 AFIX 0 C4EA 1 0.871484 0.780675 1.398962 11.00000 0.20264 0.14782 = 0.10038 0.06328 0.07871 0.06376 AFIX 23 H4EA 2 0.914585 0.830395 1.429042 11.00000 -1.20000 H4EB 2 0.864057 0.759957 1.432111 11.00000 -1.20000 AFIX 0 C43 1 1.337996 0.707326 0.747953 11.00000 0.11700 0.18038 = 0.14087 0.03904 0.06271 0.00759 AFIX 23 H43A 2 1.389480 0.699682 0.732132 11.00000 -1.20000 H43B 2 1.349870 0.761746 0.778072 11.00000 -1.20000 AFIX 0 C47 1 1.238443 0.921910 0.771153 11.00000 0.10956 0.15265 = 0.11974 0.05090 0.03634 0.01362 AFIX 23 H47A 2 1.268198 0.956749 0.757172 11.00000 -1.20000 H47B 2 1.286445 0.911340 0.804720 11.00000 -1.20000 AFIX 0 O0AA 5 1.018251 0.892242 1.129405 11.00000 0.08309 0.07115 = 0.06173 0.02225 0.01364 0.00961 AFIX 147 H0AA 2 1.003456 0.845342 1.105883 11.00000 -1.50000 AFIX 0 C0DA 1 0.993962 0.910862 1.188172 11.00000 0.10582 0.11822 = 0.08123 0.05844 0.04401 0.05164 AFIX 137 H0DB 2 0.932340 0.882185 1.173946 11.00000 -1.50000 H0DC 2 0.996495 0.964756 1.208670 11.00000 -1.50000 H0DD 2 1.035902 0.898791 1.223391 11.00000 -1.50000 AFIX 0 O4 5 0.577745 0.732116 0.479336 11.00000 0.09560 0.09413 = 0.19919 0.06034 -0.05122 -0.00055 AFIX 3 H4 2 0.528145 0.719476 0.444196 11.00000 -1.50000 AFIX 0 C1FA 1 0.595330 0.810423 0.522366 11.00000 0.11222 0.11498 = 0.11438 0.05186 0.03365 -0.00604 AFIX 137 H1FA 2 0.603278 0.838530 0.495291 11.00000 -1.50000 H1FB 2 0.650508 0.825616 0.564211 11.00000 -1.50000 H1FC 2 0.544320 0.821078 0.537244 11.00000 -1.50000 AFIX 0 O2AA 5 -0.199853 0.268131 -0.138378 11.00000 0.11679 0.09727 = 0.07816 0.02735 0.00406 0.02117 AFIX 3 H2AA 2 -0.145733 0.286911 -0.102598 11.00000 -1.50000 AFIX 0 C2FA 1 -0.172787 0.244276 -0.194060 11.00000 0.10889 0.04577 = 0.10810 -0.00633 0.01970 0.00698 AFIX 137 H2FA 2 -0.225233 0.213537 -0.237524 11.00000 -1.50000 H2FB 2 -0.128797 0.214188 -0.186774 11.00000 -1.50000 H2FC 2 -0.144734 0.287831 -0.198194 11.00000 -1.50000 AFIX 0 C3FA 1 0.065816 0.198794 -0.393112 11.00000 0.20583 0.09521 = 0.12181 0.01998 0.09475 -0.00734 AFIX 23 H3FA 2 0.010627 0.158021 -0.413203 11.00000 -1.20000 H3FB 2 0.075045 0.205712 -0.433168 11.00000 -1.20000 AFIX 0 C4FA 1 0.145745 0.172210 -0.358626 11.00000 0.19994 0.11583 = 0.11760 0.01770 0.09334 -0.01495 AFIX 23 H4FA 2 0.202848 0.205052 -0.350148 11.00000 -1.20000 H4FB 2 0.145722 0.176296 -0.312294 11.00000 -1.20000 AFIX 0 C36 1 0.046789 0.275004 -0.343986 11.00000 0.20215 0.08920 = 0.12260 0.03723 0.09320 -0.01124 AFIX 23 H36A 2 0.095291 0.318154 -0.332254 11.00000 -1.20000 H36B 2 -0.011150 0.281818 -0.371056 11.00000 -1.20000 AFIX 0 C40 1 0.141264 0.091132 -0.405132 11.00000 0.17746 0.11228 = 0.12887 0.01600 0.07859 0.01403 AFIX 23 H40A 2 0.200882 0.087609 -0.409087 11.00000 -1.20000 H40B 2 0.096234 0.075950 -0.453213 11.00000 -1.20000 AFIX 0 O4AA 5 0.254434 0.721104 0.490462 11.00000 0.10485 0.08862 = 0.12725 0.04597 -0.00158 0.00802 AFIX 147 H4AA 2 0.308524 0.724086 0.493759 11.00000 -1.50000 AFIX 0 C5FA 1 0.213996 0.755132 0.449178 11.00000 0.11557 0.08016 = 0.09081 0.05289 0.01837 0.01915 AFIX 137 H5FA 2 0.210387 0.726793 0.400625 11.00000 -1.50000 H5FB 2 0.249786 0.806614 0.468087 11.00000 -1.50000 H5FC 2 0.152934 0.756293 0.449334 11.00000 -1.50000 AFIX 0 C7FA 1 1.253121 0.686641 0.682196 11.00000 0.11510 0.20686 = 0.11723 0.01887 0.08944 -0.01862 AFIX 23 H7FA 2 1.241346 0.632123 0.652491 11.00000 -1.20000 H7FB 2 1.201883 0.694234 0.698336 11.00000 -1.20000 AFIX 0 C6FA 1 1.188352 0.850541 0.707285 11.00000 0.14216 0.17334 = 0.11308 0.03547 0.07265 -0.00874 AFIX 23 H6FA 2 1.160626 0.819402 0.725610 11.00000 -1.20000 H6FB 2 1.137534 0.864641 0.679588 11.00000 -1.20000 AFIX 0 C37 1 1.214184 0.795881 0.652703 11.00000 0.16379 0.21161 = 0.13551 0.01993 0.06424 0.04494 AFIX 23 H37A 2 1.258877 0.829266 0.647276 11.00000 -1.20000 H37B 2 1.159254 0.780155 0.609739 11.00000 -1.20000 AFIX 0 C99 1 1.249730 0.724055 0.636861 11.00000 0.14738 0.21949 = 0.14309 0.00430 0.07098 0.01385 AFIX 23 H99A 2 1.211636 0.687450 0.587911 11.00000 -1.20000 H99B 2 1.311654 0.736905 0.637793 11.00000 -1.20000 AFIX 0 HKLF 4 REM 230505_j2_zwj_0m_a.res in P1 REM wR2 = 0.2034, GooF = S = 0.947, Restrained GooF = 0.954 for all data REM R1 = 0.0674 for 32303 Fo > 4sig(Fo) and 0.1033 for all 52897 data REM 2311 parameters refined using 1871 restraints END WGHT 0.1322 0.0000 REM Highest difference peak 0.913, deepest hole -0.643, 1-sigma level 0.072 Q1 1 -0.3391 0.0181 -0.4572 11.00000 0.05 0.91 Q2 1 0.7482 0.8393 1.1629 11.00000 0.05 0.76 Q3 1 1.1251 0.9308 1.4432 11.00000 0.05 0.69 Q4 1 1.3127 0.7773 0.7223 11.00000 0.05 0.55 Q5 1 -0.4910 0.3741 0.0045 11.00000 0.05 0.54 Q6 1 0.0630 0.2616 -0.1680 11.00000 0.05 0.48 Q7 1 1.3015 0.6514 0.7185 11.00000 0.05 0.46 Q8 1 -0.2242 0.3193 0.2860 11.00000 0.05 0.45 Q9 1 0.0146 0.2786 -0.1980 11.00000 0.05 0.41 Q10 1 0.6519 0.8529 0.5616 11.00000 0.05 0.40 Q11 1 -0.0164 0.2834 -0.2226 11.00000 0.05 0.40 Q12 1 1.0199 0.6514 0.7035 11.00000 0.05 0.37 Q13 1 -0.2378 0.3786 0.2760 11.00000 0.05 0.35 Q14 1 0.8173 0.9948 1.3037 11.00000 0.05 0.34 Q15 1 0.5994 0.7237 0.4228 11.00000 0.05 0.31 Q16 1 0.0351 0.1336 -0.1767 11.00000 0.05 0.31 Q17 1 -0.1230 0.2837 0.2214 11.00000 0.05 0.29 Q18 1 0.8494 0.7245 1.3564 11.00000 0.05 0.29 Q19 1 -0.3183 0.6161 0.2187 11.00000 0.05 0.28 Q20 1 0.2253 0.2678 -0.1377 11.00000 0.05 0.28 Q21 1 0.7385 0.7125 1.1653 11.00000 0.05 0.27 Q22 1 1.1640 0.9002 0.7311 11.00000 0.05 0.26 Q23 1 0.2422 0.3413 0.5981 11.00000 0.05 0.25 Q24 1 0.8035 0.7607 1.4396 11.00000 0.05 0.25 Q25 1 0.6765 0.3979 0.4274 11.00000 0.05 0.25 Q26 1 1.0950 0.7166 1.0203 11.00000 0.05 0.25 Q27 1 1.2624 0.8256 0.6787 11.00000 0.05 0.25 Q28 1 0.8420 0.5812 0.7789 11.00000 0.05 0.25 Q29 1 -0.4585 0.5423 0.2400 11.00000 0.05 0.25 Q30 1 0.9218 0.4122 0.8978 11.00000 0.05 0.24 Q31 1 0.7979 0.7680 0.9783 11.00000 0.05 0.24 Q32 1 0.9811 0.9576 1.3582 11.00000 0.05 0.24 Q33 1 -0.2637 0.2594 -0.2209 11.00000 0.05 0.24 Q34 1 1.0562 0.5032 0.9166 11.00000 0.05 0.23 Q35 1 0.9626 0.6514 1.3013 11.00000 0.05 0.23 Q36 1 1.1313 0.7657 0.7594 11.00000 0.05 0.23 Q37 1 0.9688 0.3647 0.9594 11.00000 0.05 0.23 Q38 1 0.9992 0.8086 0.9995 11.00000 0.05 0.23 Q39 1 1.0174 0.6376 0.7650 11.00000 0.05 0.22 Q40 1 -0.5623 0.3956 0.0040 11.00000 0.05 0.22 Q41 1 0.8473 0.6356 0.8123 11.00000 0.05 0.22 Q42 1 -0.0873 0.1102 0.1359 11.00000 0.05 0.22 Q43 1 0.2701 0.7848 0.4564 11.00000 0.05 0.22 Q44 1 0.3008 0.5027 0.0912 11.00000 0.05 0.22 Q45 1 1.0728 0.9804 1.3795 11.00000 0.05 0.22 Q46 1 0.2412 0.7762 0.4996 11.00000 0.05 0.22 Q47 1 -0.0334 0.0596 -0.4384 11.00000 0.05 0.22 Q48 1 0.5852 0.8781 0.4601 11.00000 0.05 0.22 Q49 1 -0.4700 0.4767 0.2818 11.00000 0.05 0.22 Q50 1 1.3864 0.8524 0.9346 11.00000 0.05 0.21 Q51 1 1.0784 0.7767 1.2477 11.00000 0.05 0.21 Q52 1 -0.4188 0.1249 0.0481 11.00000 0.05 0.21 Q53 1 0.7605 0.5574 0.4811 11.00000 0.05 0.21 Q54 1 0.2804 0.8355 0.4738 11.00000 0.05 0.21 Q55 1 -0.1879 0.5619 0.2815 11.00000 0.05 0.21 Q56 1 0.5506 0.2767 0.4287 11.00000 0.05 0.21 Q57 1 -0.1114 0.4422 0.4153 11.00000 0.05 0.21 Q58 1 0.8198 0.5835 0.8158 11.00000 0.05 0.21 Q59 1 0.7058 0.4334 0.7948 11.00000 0.05 0.21 Q60 1 1.0833 1.0056 0.8210 11.00000 0.05 0.21 Q61 1 0.9986 0.5626 0.7060 11.00000 0.05 0.20 Q62 1 -0.2042 0.3425 0.2457 11.00000 0.05 0.20 Q63 1 0.0752 0.0992 -0.4010 11.00000 0.05 0.20 Q64 1 1.0842 0.9185 0.7980 11.00000 0.05 0.20 Q65 1 0.4930 0.3174 0.4666 11.00000 0.05 0.20 Q66 1 1.3538 0.8986 0.8617 11.00000 0.05 0.20 Q67 1 0.8000 0.6923 0.4654 11.00000 0.05 0.20 Q68 1 1.0790 0.6836 1.0217 11.00000 0.05 0.20 Q69 1 0.3546 0.3156 0.4169 11.00000 0.05 0.20 Q70 1 1.1963 0.8838 1.2269 11.00000 0.05 0.20 Q71 1 0.8166 0.7798 0.6758 11.00000 0.05 0.20 Q72 1 0.6709 0.5993 0.5416 11.00000 0.05 0.20 Q73 1 1.2830 0.8795 1.1406 11.00000 0.05 0.20 Q74 1 1.2319 0.7377 1.1246 11.00000 0.05 0.20 Q75 1 0.5602 0.8886 1.2916 11.00000 0.05 0.20 Q76 1 1.0173 0.5598 0.7480 11.00000 0.05 0.20 Q77 1 0.0611 0.5404 0.4798 11.00000 0.05 0.20 Q78 1 1.3220 1.0186 0.9536 11.00000 0.05 0.20 Q79 1 1.0800 0.7097 1.1690 11.00000 0.05 0.20 Q80 1 0.5665 0.7772 0.9629 11.00000 0.05 0.19 Q81 1 -0.3697 0.5483 0.1221 11.00000 0.05 0.19 Q82 1 0.4542 0.4379 0.6397 11.00000 0.05 0.19 Q83 1 0.0958 0.2375 -0.1171 11.00000 0.05 0.19 Q84 1 0.7941 0.7991 0.7002 11.00000 0.05 0.19 Q85 1 1.3000 0.9010 0.9712 11.00000 0.05 0.19 Q86 1 0.8611 0.4821 0.8972 11.00000 0.05 0.19 Q87 1 0.1981 0.3980 0.5644 11.00000 0.05 0.19 Q88 1 -0.1365 0.1319 0.0779 11.00000 0.05 0.19 Q89 1 0.1845 0.5508 0.4060 11.00000 0.05 0.19 Q90 1 0.9644 0.7638 1.3871 11.00000 0.05 0.19 Q91 1 -0.1562 0.0638 0.0224 11.00000 0.05 0.19 Q92 1 0.7159 0.7939 1.3829 11.00000 0.05 0.19 Q93 1 1.0572 0.5360 0.9036 11.00000 0.05 0.19 Q94 1 0.3027 0.4139 0.0550 11.00000 0.05 0.19 Q95 1 0.0759 0.0345 -0.2958 11.00000 0.05 0.19 Q96 1 0.7692 0.7449 1.4184 11.00000 0.05 0.19 Q97 1 0.0782 0.1263 0.1975 11.00000 0.05 0.19 Q98 1 1.2458 0.8841 0.6515 11.00000 0.05 0.19 Q99 1 -0.2095 0.0968 -0.3569 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0674 for 32303 Fo > 4sig(Fo) and 0.1033 for all 141200 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.91, deepest hole -0.64 REM Mean Shift 0, Max Shift 0.008. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1033 REM R1_gt = 0.0674 REM wR_ref = 0.2034 REM GOOF = 0.947 REM Shift_max = 0.008 REM Shift_mean = 0 REM Reflections_all = 141200 REM Reflections_gt = 32303 REM Parameters = n/a REM Hole = -0.64 REM Peak = 0.91 REM Flack = 0.093(5) ; _cod_data_source_file d4sc04796f2.cif _cod_data_source_block 230505_j2_zwj_0m _cod_depositor_comments 'Adding full bibliography for 1572702--1572708.cif.' _cod_original_cell_volume 5952.6(10) _cod_database_code 1572707 _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. ; _shelx_estimated_absorpt_t_max 0.876 _shelx_estimated_absorpt_t_min 0.792 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances C37-C7FA 2.55 with sigma of 0.01 C06I-C7FA 2.65 with sigma of 0.01 C47-C37 2.65 with sigma of 0.01 C99-C7FA 1.45 with sigma of 0.01 C6FA-C47 1.55 with sigma of 0.01 C6FA-C37 1.55 with sigma of 0.01 C99-C37 1.55 with sigma of 0.01 C4FA-C3FA 1.55 with sigma of 0.01 C43-C06I 1.55 with sigma of 0.01 C8EA-C7EA \\sim C9EA-C8EA \\sim C7EA-C05B \\sim C6EA-C05B \\sim C6EA-C5EA \\sim C5EA-C4EA \\sim C4EA- C2DA with sigma of 0.02 3. Rigid bond restraints C6DA, C30 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C06I, C43 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within -2.3A with sigma of 0.01 and sigma for terminal atoms of 0.02 5.a Riding coordinates: N053(H053), N12(H12), O4(H4), O2AA(H2AA) 5.b Secondary CH2 refined with riding coordinates: C017(H01A,H01B), C018(H01C,H01D), C03D(H03A,H03B), C03H(H03L,H03M), C03J(H03O, H03P), C03T(H03D,H03E), C03V(H03F,H03G), C03W(H03H,H03I), C03Y(H03J,H03K), C044(H04G,H04H), C04F(H04A,H04B), C04G(H04C,H04D), C04K(H04I,H04K), C04L(H04L, H04M), C04R(H04E,H04F), C04S(H04N,H04O), C04Y(H04Q,H04R), C054(H05G,H05H), C056(H05A,H05B), C05B(H05I,H05J), C05E(H05K,H05L), C05J(H05C,H05D), C05K(H05M, H05N), C05N(H05O,H05P), C05U(H05R,H05S), C05W(H05E,H05F), C060(H06A,H06B), C064(H06I,H06J), C065(H06C,H06D), C06D(H06E,H06F), C06E(H06K,H06L), C06I(H06G, H06H), C22(H22A,H22B), C4(H4A,H4B), C23(H23A,H23B), C28(H28A,H28B), C5AA(H5AA, H5AB), C7AA(H7AA,H7AB), C5BA(H5BA,H5BB), C11(H11A,H11B), C6AA(H6AA,H6AB), C8AA(H8AA,H8AB), C7BA(H7BA,H7BB), C19(H19A,H19B), C25(H25A,H25B), C26(H26A, H26B), C27(H27A,H27B), C29(H29A,H29B), C2BA(H2BA,H2BB), C0CA(H0CA,H0CB), C1CA(H1CA,H1CB), C9BA(H9BA,H9BB), C20(H20A,H20B), C1DA(H1DA,H1DB), C9CA(H9CA, H9CB), C4DA(H4DA,H4DB), C3DA(H3DA,H3DB), C9DA(H9DA,H9DB), C5DA(H5DA,H5DB), C7DA(H7DA,H7DB), C2DA(H2DA,H2DB), C0EA(H0EA,H0EB), C1EA(H1EA,H1EB), C3EA(H3EA, H3EB), C7EA(H7EA,H7EB), C9EA(H9EA,H9EB), C5EA(H5EA,H5EB), C8EA(H8EA,H8EB), C6EA(H6EA,H6EB), C4EA(H4EA,H4EB), C43(H43A,H43B), C47(H47A,H47B), C3FA(H3FA, H3FB), C4FA(H4FA,H4FB), C36(H36A,H36B), C40(H40A,H40B), C7FA(H7FA,H7FB), C6FA(H6FA,H6FB), C37(H37A,H37B), C99(H99A,H99B) 5.c Aromatic/amide H refined with riding coordinates: C00U(H00U), C00Z(H00Z), C012(H012), C019(H019), C01B(H01E), C01H(H01H), C01J(H01J), C020(H020), C029(H029), C02C(H02C), C02F(H02F), C02H(H02H), C02I(H02I), C02V(H02V), C02X(H02X), C033(H033), C03C(H03C), C03I(H03N), C03N(H03Q), C03R(H03R), C03X(H03X), C048(H048), C04J(H04J), C04P(H04P), C04U(H04U), N058(H058), C05P(H05Q), C16(H16), C8(H8), C2EA(H2EA), C6DA(H6DA), C30(H30), C6(H6), C7(H7), C10(H10), C18(H18), C0BA(H0BA), C9AA(H9AA), C4CA(H4CA), C2CA(H2CA), C6CA(H6CA), N0DA(H0DA) 5.d Idealised Me refined as rotating group: C0DA(H0DB,H0DC,H0DD), C1FA(H1FA,H1FB,H1FC), C2FA(H2FA,H2FB,H2FC), C5FA(H5FA, H5FB,H5FC) 5.e Idealised tetrahedral OH refined as rotating group: O0AA(H0AA), O4AA(H4AA) ; _shelx_fab_file ; -20 -4 9 0.7010 0.7333 -20 -4 10 0.6692 -0.0769 -20 -4 11 -1.1025 -1.2740 -20 -4 12 -2.3889 -0.3613 -20 -4 13 2.9428 0.8595 -20 -4 14 0.4688 -1.5721 -20 -3 7 1.6921 -1.3716 -20 -3 8 -0.2657 -1.4471 -20 -3 9 -1.7511 -0.2903 -20 -3 10 0.3887 0.9732 -20 -3 11 0.3237 -1.3994 -20 -3 12 -3.0476 -2.0271 -20 -3 13 1.6844 0.3112 -20 -3 14 -0.4082 -0.2393 -20 -3 15 -0.2858 -2.2233 -20 -2 6 -1.4503 -0.4745 -20 -2 7 1.0643 1.3084 -20 -2 8 -0.3861 2.2585 -20 -2 9 0.3930 -0.6238 -20 -2 10 0.0085 -0.0511 -20 -2 11 0.7960 0.5011 -20 -2 12 0.1856 -2.1104 -20 -2 13 0.0065 1.1500 -20 -2 14 -1.8539 2.5687 -20 -2 15 0.5066 -3.2633 -20 -1 5 -0.0716 -0.9499 -20 -1 6 2.2086 -1.5805 -20 -1 7 1.1669 0.9943 -20 -1 8 -2.2205 -0.4215 -20 -1 9 -2.1346 0.1005 -20 -1 10 -0.8699 0.4281 -20 -1 11 0.0842 1.7391 -20 -1 12 0.8653 -0.2934 -20 -1 13 1.5652 1.2801 -20 -1 14 -3.1671 0.2843 -20 -1 15 0.4172 -1.7844 -20 0 4 1.0371 0.6425 -20 0 5 0.2805 -1.4277 -20 0 6 1.8994 -0.4158 -20 0 7 0.1196 3.1619 -20 0 8 1.1119 0.0474 -20 0 9 -1.0570 0.0437 -20 0 10 1.3575 -1.5830 -20 0 11 -1.2869 1.9527 -20 0 12 -1.5245 -0.8317 -20 0 13 -0.3019 2.9488 -20 0 14 -1.6360 -2.5402 -20 0 15 2.4239 -0.0361 -20 1 3 -3.2997 0.3079 -20 1 4 -0.2278 -0.8718 -20 1 5 0.0691 -0.6114 -20 1 6 1.9442 1.1284 -20 1 7 -0.3758 -0.0493 -20 1 8 0.9040 -1.2460 -20 1 9 -1.5370 -0.6585 -20 1 10 2.9257 0.0693 -20 1 11 -2.0636 1.1788 -20 1 12 -0.1287 -1.1535 -20 1 13 -3.2536 2.7400 -20 1 14 0.1378 -1.2651 -20 1 15 2.3336 2.5818 -20 2 2 1.3318 0.9927 -20 2 3 -4.0125 -0.7044 -20 2 4 0.3633 -1.5943 -20 2 5 0.3330 -2.4906 -20 2 6 0.1695 1.3022 -20 2 7 -1.2826 -1.4889 -20 2 8 0.3599 -0.4124 -20 2 9 1.5496 -1.9720 -20 2 10 0.7419 2.9423 -20 2 11 -0.5570 -1.3025 -20 2 12 2.3941 -1.4786 -20 2 13 0.6696 -1.6567 -20 2 14 1.5936 -1.2515 -20 2 15 -0.2975 3.3009 -20 3 2 -1.8249 2.9808 -20 3 3 -1.3827 -1.3449 -20 3 4 -0.9445 -0.9573 -20 3 5 -0.2105 -0.6627 -20 3 6 -0.6469 0.5091 -20 3 7 0.7007 -0.9696 -20 3 8 0.6692 -1.8991 -20 3 9 4.1699 -1.1274 -20 3 10 -2.3056 2.0137 -20 3 11 -0.9499 -2.7870 -20 3 12 -1.8367 -1.3588 -20 3 13 0.6306 -0.0642 -20 3 14 2.9411 1.0148 -20 4 2 -3.1586 -0.2755 -20 4 3 -0.6420 -0.0407 -20 4 4 -0.7852 0.9232 -20 4 5 -1.8590 1.4380 -20 4 6 -1.1442 -1.1607 -20 4 7 -1.3229 0.0608 -20 4 8 -0.5337 -1.2943 -20 4 9 2.7754 2.2539 -20 4 10 -2.6012 1.0442 -20 4 11 0.7213 1.3604 -20 4 12 0.6102 -0.2976 -20 4 13 -0.9077 -1.6086 -20 4 14 -0.8753 4.7253 -20 5 1 1.8764 2.6441 -20 5 2 0.4650 -0.1927 -20 5 3 2.2481 0.7196 -20 5 4 0.4835 -0.4287 -20 5 5 -2.2413 -0.1681 -20 5 6 0.3387 0.7838 -20 5 7 -0.7868 0.5192 -20 5 8 0.7695 -0.9625 -20 5 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0.5875 19 7 -10 0.7195 1.7243 19 7 -9 0.9076 -1.1550 19 7 -8 -0.5625 0.5028 19 8 -13 1.4343 -1.4144 19 8 -12 -0.3100 -0.7138 20 -9 -8 2.1186 -2.1464 20 -9 -7 -2.0301 2.3238 20 -9 -6 -0.1835 1.8989 20 -9 -5 0.2624 -3.1468 20 -9 -4 1.2992 -2.1508 20 -9 -3 1.0791 2.4342 20 -8 -10 1.8647 -1.2378 20 -8 -9 -1.7436 -0.8753 20 -8 -8 3.0559 1.3572 20 -8 -7 -2.2057 0.1305 20 -8 -6 -3.9626 -0.6979 20 -8 -5 -1.2299 -0.5077 20 -8 -4 2.4987 -1.8838 20 -8 -3 -1.8967 -0.5843 20 -8 -2 -0.6457 -0.0555 20 -7 -11 -1.0977 -0.0710 20 -7 -10 0.3874 -0.4943 20 -7 -9 2.2147 -1.8044 20 -7 -8 1.0214 0.9903 20 -7 -7 -0.8348 2.5780 20 -7 -6 1.7821 -2.6276 20 -7 -5 -0.0330 0.1143 20 -7 -4 0.8094 1.2705 20 -7 -3 -0.2976 -1.5370 20 -7 -2 2.5442 -1.5461 20 -6 -12 -3.1178 0.8942 20 -6 -11 -1.1047 0.0743 20 -6 -10 -2.9881 -1.1925 20 -6 -9 -0.2072 0.4017 20 -6 -8 0.1780 -0.8738 20 -6 -7 -3.3068 -0.3840 20 -6 -6 0.3171 -0.9988 20 -6 -5 0.6330 1.2391 20 -6 -4 -0.7704 -0.8068 20 -6 -3 -1.6764 -2.3447 20 -6 -2 0.9167 0.5200 20 -5 -13 3.2605 2.8409 20 -5 -12 0.0145 0.0217 20 -5 -11 1.0225 0.6735 20 -5 -10 -0.1855 0.9442 20 -5 -9 1.0813 -0.8182 20 -5 -8 0.7695 0.9625 20 -5 -7 -0.7868 -0.5192 20 -5 -6 0.3387 -0.7838 20 -5 -5 -2.2413 0.1681 20 -5 -4 0.4835 0.4287 20 -5 -3 2.2481 -0.7196 20 -5 -2 0.4650 0.1927 20 -4 -14 -0.8753 -4.7253 20 -4 -13 -0.9077 1.6086 20 -4 -12 0.6102 0.2976 20 -4 -11 0.7213 -1.3604 20 -4 -10 -2.6012 -1.0442 20 -4 -9 2.7754 -2.2539 20 -4 -8 -0.5337 1.2943 20 -4 -7 -1.3229 -0.0608 20 -4 -6 -1.1442 1.1607 20 -4 -5 -1.8590 -1.4380 20 -4 -4 -0.7852 -0.9232 20 -4 -3 -0.6420 0.0407 20 -4 -2 -3.1586 0.2755 20 -3 -15 -1.4969 0.9479 20 -3 -14 2.9411 -1.0148 20 -3 -13 0.6306 0.0642 20 -3 -12 -1.8367 1.3588 20 -3 -11 -0.9499 2.7870 20 -3 -10 -2.3056 -2.0137 20 -3 -9 4.1699 1.1274 20 -3 -8 0.6692 1.8991 20 -3 -7 0.7007 0.9696 20 -3 -6 -0.6469 -0.5091 20 -3 -5 -0.2105 0.6627 20 -3 -4 -0.9445 0.9573 20 -3 -3 -1.3827 1.3449 20 -2 -15 -0.2975 -3.3009 20 -2 -14 1.5936 1.2515 20 -2 -13 0.6696 1.6567 20 -2 -12 2.3941 1.4786 20 -2 -11 -0.5570 1.3025 20 -2 -10 0.7419 -2.9423 20 -2 -9 1.5496 1.9720 20 -2 -8 0.3599 0.4124 20 -2 -7 -1.2826 1.4889 20 -2 -6 0.1695 -1.3022 20 -2 -5 0.3330 2.4906 20 -2 -4 0.3633 1.5943 20 -2 -3 -4.0125 0.7044 20 -2 -2 1.3318 -0.9927 20 -1 -15 2.3336 -2.5818 20 -1 -14 0.1378 1.2651 20 -1 -13 -3.2536 -2.7400 20 -1 -12 -0.1287 1.1535 20 -1 -11 -2.0636 -1.1788 20 -1 -10 2.9257 -0.0693 20 -1 -9 -1.5370 0.6585 20 -1 -8 0.9040 1.2460 20 -1 -7 -0.3758 0.0493 20 -1 -6 1.9442 -1.1284 20 -1 -5 0.0691 0.6114 20 -1 -4 -0.2278 0.8718 20 0 -16 0.4779 -0.2855 20 0 -15 2.4239 0.0361 20 0 -14 -1.6360 2.5402 20 0 -13 -0.3019 -2.9488 20 0 -12 -1.5245 0.8317 20 0 -11 -1.2869 -1.9527 20 0 -10 1.3575 1.5830 20 0 -9 -1.0570 -0.0437 20 0 -8 1.1119 -0.0474 20 0 -7 0.1196 -3.1619 20 0 -6 1.8994 0.4158 20 0 -5 0.2805 1.4277 20 0 -4 1.0371 -0.6425 20 1 -16 0.5666 0.2003 20 1 -15 0.4172 1.7844 20 1 -14 -3.1671 -0.2843 20 1 -13 1.5652 -1.2801 20 1 -12 0.8653 0.2934 20 1 -11 0.0842 -1.7391 20 1 -10 -0.8699 -0.4281 20 1 -9 -2.1346 -0.1005 20 1 -8 -2.2205 0.4215 20 1 -7 1.1669 -0.9943 20 1 -6 2.2086 1.5805 20 1 -5 -0.0716 0.9499 20 2 -15 0.5066 3.2633 20 2 -14 -1.8539 -2.5687 20 2 -13 0.0065 -1.1500 20 2 -12 0.1856 2.1104 20 2 -11 0.7960 -0.5011 20 2 -10 0.0085 0.0511 20 2 -9 0.3930 0.6238 20 2 -8 -0.3861 -2.2585 20 2 -7 1.0643 -1.3084 20 3 -15 -0.2858 2.2233 20 3 -14 -0.4082 0.2393 20 3 -13 1.6844 -0.3112 20 3 -12 -3.0476 2.0271 20 3 -11 0.3237 1.3994 20 3 -10 0.3887 -0.9732 20 3 -9 -1.7511 0.2903 20 3 -7 1.6921 1.3716 20 4 -14 0.4688 1.5721 20 4 -13 2.9428 -0.8595 20 4 -12 -2.3889 0.3613 20 4 -11 -1.1025 1.2740 20 4 -10 0.6692 0.0769 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br02 Br 1.05154(5) 0.62810(4) 0.73003(4) 0.0771(2) Uani 1 1 d . U . . . Br03 Br 1.32129(6) 0.95525(6) 0.96038(5) 0.1061(4) Uani 1 1 d . U . . . Br04 Br -0.49048(6) 0.42825(9) 0.00825(6) 0.1231(5) Uani 1 1 d . U . . . Br05 Br 1.06001(11) 0.93010(8) 1.41716(8) 0.1313(5) Uani 1 1 d . U . . . Br06 Br -0.25000(11) 0.06169(9) -0.42654(7) 0.1308(5) Uani 1 1 d . U . . . Br07 Br 0.68760(11) 0.79613(10) 1.13870(7) 0.1354(5) Uani 1 1 d . U . . . Br08 Br 0.13304(11) 0.22850(9) -0.15608(7) 0.1360(5) Uani 1 1 d . U . . . O009 O 0.8785(3) 0.7912(3) 1.0098(2) 0.0644(11) Uani 1 1 d . U . . . O00A O -0.0727(3) 0.4729(2) 0.2765(2) 0.0563(10) Uani 1 1 d . U . . . N00B N 0.0636(3) 0.5001(2) 0.3643(2) 0.0451(10) Uani 1 1 d . U . . . C00C C 0.4869(4) 0.7579(4) 0.6329(3) 0.0559(14) Uani 1 1 d . U . . . O00D O 0.8881(3) 0.7312(3) 0.7148(2) 0.0594(10) Uani 1 1 d . U . . . O00E O 0.0556(4) 0.1157(3) 0.2088(2) 0.0780(15) Uani 1 1 d . U . . . O00F O -0.0557(4) 0.2690(3) -0.0205(2) 0.0745(13) Uani 1 1 d . U . . . O00G O 0.4118(4) 0.4389(3) 0.6455(3) 0.0831(16) Uani 1 1 d . U . . . N00H N 1.1421(4) 0.7567(3) 1.0459(3) 0.0581(12) Uani 1 1 d . U . . . O00J O 1.0251(4) 0.6627(3) 1.2947(2) 0.0722(12) Uani 1 1 d . U . . . N00K N 0.7652(4) 0.7422(3) 0.9020(3) 0.0571(12) Uani 1 1 d . U . . . N00L N -0.0387(4) 0.1041(3) 0.1019(2) 0.0560(12) Uani 1 1 d . U . . . O00M O 0.3956(4) 0.3063(3) 0.3629(3) 0.0931(19) Uani 1 1 d . U . . . O00N O 0.3938(3) 0.6788(3) 0.3782(3) 0.0783(15) Uani 1 1 d . U . . . N00O N 0.7540(3) 0.6623(3) 0.6291(2) 0.0493(11) Uani 1 1 d . U . . . N00Q N 0.5656(3) 0.8024(3) 0.6839(3) 0.0525(11) Uani 1 1 d . U . . . N00R N 0.3062(4) 0.4089(3) 0.5369(3) 0.0567(12) Uani 1 1 d . U . . . N00S N -0.3244(4) 0.1780(3) -0.0488(3) 0.0615(13) Uani 1 1 d . U . . . C00U C 0.8778(4) 0.6505(3) 0.7943(3) 0.0446(12) Uani 1 1 d . U . . . H00U H 0.923762 0.695640 0.816541 0.054 Uiso 1 1 calc R . . . . O00V O -0.4427(4) 0.1438(3) -0.1523(3) 0.0925(19) Uani 1 1 d . U . . . C00W C 0.5156(4) 0.6543(3) 0.6713(3) 0.0464(12) Uani 1 1 d . U . . . C00X C 0.3594(4) 0.5540(3) 0.3659(3) 0.0495(13) Uani 1 1 d . U . . . N00Y N 0.8578(4) 0.5126(3) 0.8980(2) 0.0615(13) Uani 1 1 d . U . . . C00Z C 0.4851(4) 0.5806(3) 0.6604(3) 0.0505(13) Uani 1 1 d . U . . . H00Z H 0.518087 0.562571 0.692494 0.061 Uiso 1 1 calc R . . . . C012 C 0.3861(4) 0.6309(3) 0.5655(3) 0.0444(12) Uani 1 1 d . U . . . H012 H 0.353816 0.647815 0.532197 0.053 Uiso 1 1 calc R . . . . C013 C 0.4634(4) 0.6801(3) 0.6232(3) 0.0463(12) Uani 1 1 d . U . . . C014 C 0.8504(4) 0.7874(3) 0.9503(3) 0.0528(14) Uani 1 1 d . U . . . O015 O -0.1976(4) 0.6069(3) 0.1360(4) 0.0901(17) Uani 1 1 d . U . . . C016 C 0.6775(4) 0.5994(3) 0.5977(2) 0.0445(12) Uani 1 1 d . U . . . C017 C 0.7080(5) 0.7067(4) 0.9273(3) 0.0665(18) Uani 1 1 d . U . . . H01A H 0.746282 0.690813 0.961720 0.080 Uiso 1 1 calc R . . . . H01B H 0.665005 0.660988 0.886922 0.080 Uiso 1 1 calc R . . . . C018 C 0.0469(4) 0.5732(3) 0.4053(3) 0.0534(14) Uani 1 1 d . U . . . H01C H 0.013654 0.592755 0.372090 0.064 Uiso 1 1 calc R . . . . H01D H 0.105599 0.609904 0.436683 0.064 Uiso 1 1 calc R . . . . C019 C 0.4359(4) 0.5672(3) 0.4228(2) 0.0419(11) Uani 1 1 d . U . . . H019 H 0.472504 0.616841 0.451497 0.050 Uiso 1 1 calc R . . . . C01B C 0.6043(4) 0.5913(3) 0.5411(3) 0.0457(12) Uani 1 1 d . U . . . H01E H 0.596233 0.632664 0.529893 0.055 Uiso 1 1 calc R . . . . C01D C 0.6271(4) 0.7757(3) 0.7269(3) 0.0472(12) Uani 1 1 d . U . . . C01E C -0.1819(5) -0.0286(4) -0.2908(3) 0.0635(16) Uani 1 1 d . U . . . C01F C 0.4082(4) 0.5334(3) 0.6039(3) 0.0479(13) Uani 1 1 d . U . . . C01G C 1.0544(4) 0.7171(3) 1.1263(3) 0.0484(12) Uani 1 1 d . U . . . C01H C -0.1899(4) 0.2178(3) 0.0572(3) 0.0527(14) Uani 1 1 d . U . . . H01H H -0.211760 0.258634 0.081291 0.063 Uiso 1 1 calc R . . . . O01I O 1.2656(3) 0.8240(4) 1.1469(3) 0.0865(16) Uani 1 1 d . U . . . C01J C 0.3297(4) 0.4222(3) 0.3358(3) 0.0495(13) Uani 1 1 d . U . . . H01J H 0.293977 0.372314 0.306457 0.059 Uiso 1 1 calc R . . . . C01K C 0.4081(4) 0.4360(4) 0.3940(3) 0.0538(14) Uani 1 1 d . U . . . C01L C 1.0491(5) 0.7440(4) 1.2423(3) 0.0611(15) Uani 1 1 d . U . . . C01M C 1.0085(5) 0.7182(4) 1.2864(3) 0.0617(16) Uani 1 1 d . U . . . C01N C -0.2363(4) 0.1730(3) -0.0160(3) 0.0526(13) Uani 1 1 d . U . . . C01O C 0.9056(4) 0.8298(3) 0.9275(3) 0.0531(14) Uani 1 1 d . U . . . O01P O 1.0317(4) 0.9971(4) 0.8377(4) 0.0881(16) Uani 1 1 d . U . . . C01Q C 0.8051(4) 0.5387(3) 0.7951(3) 0.0528(13) Uani 1 1 d . U . . . C01R C 0.3042(4) 0.4804(3) 0.3209(3) 0.0453(12) Uani 1 1 d . U . . . C01S C 0.1373(4) 0.3979(3) 0.3732(3) 0.0434(12) Uani 1 1 d . U . . . C01U C 0.7480(4) 0.5613(3) 0.6922(3) 0.0516(13) Uani 1 1 d . U . . . C01V C -0.1816(4) 0.4812(4) 0.1002(3) 0.0607(15) Uani 1 1 d . U . . . C01W C 0.2774(4) 0.5048(3) 0.4954(3) 0.0438(11) Uani 1 1 d . U . . . C01X C 0.8134(4) 0.6282(3) 0.7258(3) 0.0446(12) Uani 1 1 d . U . . . C01Y C 1.0558(4) 0.7085(3) 1.0128(3) 0.0496(13) Uani 1 1 d . U . . . C01Z C 0.0945(4) 0.3963(4) 0.1538(3) 0.0580(15) Uani 1 1 d . U . . . C020 C 0.1950(4) 0.3754(3) 0.4195(3) 0.0463(12) Uani 1 1 d . U . . . H020 H 0.189904 0.323457 0.407969 0.056 Uiso 1 1 calc R . . . . C021 C -0.0575(4) 0.2523(3) 0.1687(3) 0.0454(12) Uani 1 1 d . U . . . O023 O 0.7609(5) 0.4191(3) 0.7918(2) 0.096(2) Uani 1 1 d . U . . . C024 C 0.6790(4) 0.5438(3) 0.6229(3) 0.0487(13) Uani 1 1 d . U . . . C025 C 0.5569(4) 0.4596(3) 0.5150(3) 0.0563(15) Uani 1 1 d . U . . . C026 C 0.0095(4) 0.2264(3) 0.2054(3) 0.0507(13) Uani 1 1 d . U . . . C027 C 0.7692(4) 0.7999(3) 0.8209(3) 0.0472(12) Uani 1 1 d . U . . . C028 C 0.0551(4) 0.4581(4) 0.1657(3) 0.0527(13) Uani 1 1 d . U . . . C029 C -0.1251(4) 0.0977(3) -0.0128(3) 0.0506(13) Uani 1 1 d . U . . . H029 H -0.101499 0.057248 -0.035390 0.061 Uiso 1 1 calc R . . . . C02C C 0.1071(4) 0.5271(4) 0.2156(3) 0.0519(13) Uani 1 1 d . U . . . H02C H 0.083269 0.570230 0.220868 0.062 Uiso 1 1 calc R . . . . C02E C 1.1290(5) 0.7215(5) 0.7937(4) 0.0702(18) Uani 1 1 d . U . . . C02F C -0.0889(4) 0.4987(4) 0.1402(3) 0.0572(14) Uani 1 1 d . U . . . H02F H -0.060939 0.545824 0.180145 0.069 Uiso 1 1 calc R . . . . C02H C 0.0704(4) 0.2713(3) 0.2713(3) 0.0515(13) Uani 1 1 d . U . . . H02H H 0.115107 0.251556 0.294261 0.062 Uiso 1 1 calc R . . . . C02I C 0.6208(4) 0.4749(3) 0.5800(3) 0.0558(14) Uani 1 1 d . U . . . H02I H 0.624415 0.436076 0.595455 0.067 Uiso 1 1 calc R . . . . C02J C 0.5975(4) 0.7062(3) 0.7265(3) 0.0541(14) Uani 1 1 d . U . . . C02K C -0.1125(4) 0.2027(3) 0.0943(3) 0.0530(13) Uani 1 1 d . U . . . C02L C -0.0385(4) 0.4477(4) 0.1216(3) 0.0571(15) Uani 1 1 d . U . . . C02N C 0.2236(4) 0.4700(4) 0.2617(3) 0.0492(12) Uani 1 1 d . U . . . C02O C 0.8619(4) 0.8395(3) 0.8634(3) 0.0489(13) Uani 1 1 d . U . . . N02P N 1.1330(4) 0.9247(3) 0.8436(3) 0.0672(14) Uani 1 1 d . U . . . C02Q C -0.2185(5) 0.0247(3) -0.2428(3) 0.0581(15) Uani 1 1 d . U . . . C02R C 0.8723(4) 0.6053(3) 0.8279(3) 0.0515(13) Uani 1 1 d . U . . . O02S O -0.1931(4) -0.0946(3) -0.3003(2) 0.0719(13) Uani 1 1 d . U . . . C02T C 0.1966(4) 0.5350(4) 0.2597(3) 0.0522(13) Uani 1 1 d . U . . . C02U C -0.3650(5) 0.1427(4) -0.1229(3) 0.0670(18) Uani 1 1 d . U . . . C02V C 0.7425(5) 0.5158(3) 0.7271(3) 0.0550(14) Uani 1 1 d . U . . . H02V H 0.697094 0.470293 0.704783 0.066 Uiso 1 1 calc R . . . . N02W N -0.3064(4) 0.5238(4) 0.1341(4) 0.0765(16) Uani 1 1 d . U . . . C02X C 1.0057(4) 0.6875(3) 0.9403(3) 0.0501(13) Uani 1 1 d . U . . . H02X H 1.023740 0.714936 0.917104 0.060 Uiso 1 1 calc R . . . . N02Y N 0.0544(4) 0.3296(3) 0.0882(2) 0.0573(12) Uani 1 1 d . U . . . C031 C -0.1938(4) 0.1191(3) -0.0521(3) 0.0512(13) Uani 1 1 d . U . . . C032 C -0.0908(4) 0.1375(3) 0.0621(3) 0.0512(13) Uani 1 1 d . U . . . C033 C -0.0616(4) 0.3256(3) 0.2023(3) 0.0468(12) Uani 1 1 d . U . . . H033 H -0.108189 0.343955 0.179335 0.056 Uiso 1 1 calc R . . . . C034 C 0.0021(4) 0.3741(3) 0.2703(3) 0.0471(12) Uani 1 1 d . U . . . C035 C 0.9114(5) 0.5858(3) 0.9372(3) 0.0580(15) Uani 1 1 d . U . . . C036 C -0.2319(5) 0.0889(3) -0.1299(3) 0.0558(14) Uani 1 1 d . U . . . N038 N 0.5105(5) 0.3857(3) 0.4637(3) 0.0771(18) Uani 1 1 d . U . . . C039 C 0.9319(4) 0.6283(3) 0.9037(3) 0.0509(13) Uani 1 1 d . U . . . C03B C 0.0683(4) 0.3462(3) 0.3059(2) 0.0449(12) Uani 1 1 d . U . . . C03C C 0.9966(4) 0.8605(3) 0.9654(3) 0.0490(13) Uani 1 1 d . U . . . H03C H 1.024464 0.854361 1.007178 0.059 Uiso 1 1 calc R . . . . C03D C -0.0575(5) 0.0208(4) 0.0723(3) 0.0617(16) Uani 1 1 d . U . . . H03A H -0.019071 0.006507 0.108027 0.074 Uiso 1 1 calc R . . . . H03B H -0.040283 0.001820 0.030376 0.074 Uiso 1 1 calc R . . . . C03E C 0.3779(4) 0.4567(3) 0.5987(3) 0.0547(14) Uani 1 1 d . U . . . C03F C 1.1345(4) 0.7744(3) 1.1596(3) 0.0503(13) Uani 1 1 d . U . . . C03H C 1.1961(5) 0.7586(4) 1.0047(4) 0.0678(17) Uani 1 1 d . U . . . H03L H 1.246181 0.804455 1.032592 0.081 Uiso 1 1 calc R . . . . H03M H 1.158306 0.762824 0.961814 0.081 Uiso 1 1 calc R . . . . C03I C 1.0120(5) 0.7027(4) 1.1688(3) 0.0547(14) Uani 1 1 d . U . . . H03N H 0.957693 0.664523 1.147591 0.066 Uiso 1 1 calc R . . . . C03J C 1.1748(6) 0.6149(5) 0.9220(4) 0.0719(18) Uani 1 1 d . U . . . H03O H 1.125371 0.625799 0.889807 0.086 Uiso 1 1 calc R . . . . H03P H 1.210429 0.589389 0.894460 0.086 Uiso 1 1 calc R . . . . C03K C 1.0080(4) 0.9077(3) 0.8814(3) 0.0558(14) Uani 1 1 d . U . . . C03N C 1.1685(4) 0.8139(4) 1.2333(3) 0.0610(16) Uani 1 1 d . U . . . H03Q H 1.222937 0.852146 1.256127 0.073 Uiso 1 1 calc R . . . . C03Q C -0.0814(4) 0.3781(4) 0.0613(3) 0.0574(15) Uani 1 1 d . U . . . C03R C 1.0479(4) 0.8996(4) 0.9445(3) 0.0584(15) Uani 1 1 d . U . . . H03R H 1.110335 0.921403 0.972198 0.070 Uiso 1 1 calc R . . . . C03S C -0.4254(4) 0.4075(5) 0.0824(3) 0.0644(16) Uani 1 1 d . U . . . C03T C -0.0067(5) 0.5665(4) 0.4494(4) 0.0699(18) Uani 1 1 d . U . . . H03D H -0.061922 0.525523 0.418220 0.084 Uiso 1 1 calc R . . . . H03E H -0.026365 0.613746 0.466977 0.084 Uiso 1 1 calc R . . . . C03V C 0.5418(6) 0.8575(5) 0.8477(4) 0.080(2) Uani 1 1 d . U . . . H03F H 0.526196 0.811354 0.803358 0.096 Uiso 1 1 calc R . . . . H03G H 0.485566 0.863941 0.856892 0.096 Uiso 1 1 calc R . . . . C03W C -0.1571(6) -0.0179(4) 0.0507(4) 0.0685(17) Uani 1 1 d . U . . . H03H H -0.163136 -0.072880 0.031801 0.082 Uiso 1 1 calc R . . . . H03I H -0.194451 -0.007530 0.011584 0.082 Uiso 1 1 calc R . . . . C03X C 1.1261(4) 0.7990(4) 1.2721(3) 0.0556(14) Uani 1 1 d . U . . . H03X H 1.150453 0.827573 1.321986 0.067 Uiso 1 1 calc R . . . . C03Y C 0.0427(5) 0.5509(5) 0.5141(3) 0.0699(18) Uani 1 1 d . U . . . H03J H 0.108171 0.573804 0.531859 0.084 Uiso 1 1 calc R . . . . H03K H 0.020395 0.575852 0.552309 0.084 Uiso 1 1 calc R . . . . C044 C -0.5289(6) 0.4641(6) 0.2389(5) 0.093(2) Uani 1 1 d . U . . . H04G H -0.590654 0.462082 0.239625 0.111 Uiso 1 1 calc R . . . . H04H H -0.533181 0.446878 0.189216 0.111 Uiso 1 1 calc R . . . . N047 N 0.2563(3) 0.6052(3) 0.2983(3) 0.0576(12) Uani 1 1 d . U . . . C048 C 0.9473(4) 0.6153(4) 1.0111(3) 0.0533(13) Uani 1 1 d . U . . . H048 H 0.924503 0.591105 1.034843 0.064 Uiso 1 1 calc R . . . . C049 C 1.2216(5) 0.7284(5) 0.8315(4) 0.0712(17) Uani 1 1 d . U . . . C04D C 1.0570(4) 0.9444(4) 0.8521(4) 0.0614(16) Uani 1 1 d . U . . . C04F C 0.6126(6) 0.8473(5) 0.9121(4) 0.081(2) Uani 1 1 d . U . . . H04A H 0.671793 0.849322 0.906455 0.098 Uiso 1 1 calc R . . . . H04B H 0.620969 0.890360 0.956998 0.098 Uiso 1 1 calc R . . . . C04G C 0.0294(6) 0.4670(5) 0.4975(4) 0.0745(19) Uani 1 1 d . U . . . H04C H 0.029974 0.438316 0.449778 0.089 Uiso 1 1 calc R . . . . H04D H -0.029960 0.447962 0.497871 0.089 Uiso 1 1 calc R . . . . C04J C 1.2761(5) 0.7982(5) 0.8804(4) 0.0714(18) Uani 1 1 d . U . . . H04J H 1.336423 0.802412 0.908611 0.086 Uiso 1 1 calc R . . . . C04K C 1.2365(5) 0.6902(5) 0.9815(4) 0.0725(18) Uani 1 1 d . U . . . H04I H 1.285805 0.704270 0.966861 0.087 Uiso 1 1 calc R . . . . H04K H 1.264861 0.681346 1.023780 0.087 Uiso 1 1 calc R . . . . C04L C 0.8724(7) 0.4536(4) 0.9261(4) 0.080(2) Uani 1 1 d . U . . . H04L H 0.833106 0.403905 0.889964 0.096 Uiso 1 1 calc R . . . . H04M H 0.857175 0.466799 0.968950 0.096 Uiso 1 1 calc R . . . . C04O C 1.1543(5) 0.8591(4) 0.8462(4) 0.0659(17) Uani 1 1 d . U . . . C04P C -0.4629(5) 0.3491(4) 0.0913(4) 0.0695(18) Uani 1 1 d . U . . . H04P H -0.521949 0.319871 0.059410 0.083 Uiso 1 1 calc R . . . . C04R C -0.3138(5) 0.0684(4) 0.0546(4) 0.0708(18) Uani 1 1 d . U . . . H04E H -0.360179 0.020664 0.033015 0.085 Uiso 1 1 calc R . . . . H04F H -0.287302 0.068679 0.019339 0.085 Uiso 1 1 calc R . . . . C04S C 0.9813(7) 0.4505(5) 0.9457(4) 0.082(2) Uani 1 1 d . U . . . H04N H 1.017771 0.499469 0.985258 0.098 Uiso 1 1 calc R . . . . H04O H 0.990006 0.411866 0.963793 0.098 Uiso 1 1 calc R . . . . C04T C 0.7982(7) 0.8401(7) 1.2208(5) 0.095(2) Uani 1 1 d . U . . . C04U C -0.3433(5) 0.0833(4) -0.2350(3) 0.0631(16) Uani 1 1 d . U . . . H04U H -0.397548 0.094830 -0.256835 0.076 Uiso 1 1 calc R . . . . C04V C -0.0287(4) 0.3221(4) 0.0386(3) 0.0586(15) Uani 1 1 d . U . . . C04Y C 0.7690(4) 0.7033(4) 0.5877(4) 0.0641(16) Uani 1 1 d . U . . . H04Q H 0.804089 0.755525 0.620448 0.077 Uiso 1 1 calc R . . . . H04R H 0.709904 0.705587 0.557698 0.077 Uiso 1 1 calc R . . . . C052 C -0.3092(5) 0.1054(4) -0.1605(3) 0.0611(15) Uani 1 1 d . U . . . N053 N 1.2579(5) 0.6629(4) 0.8132(4) 0.0848(18) Uani 1 1 d . U . . . H053 H 1.265203 0.644843 0.844889 0.102 Uiso 1 1 d R . . . . C054 C -0.4861(6) 0.4160(5) 0.2694(4) 0.084(2) Uani 1 1 d . U . . . H05G H -0.473918 0.438883 0.320805 0.101 Uiso 1 1 calc R . . . . H05H H -0.427136 0.414955 0.263662 0.101 Uiso 1 1 calc R . . . . C055 C 1.2435(4) 0.8627(5) 0.8888(4) 0.075(2) Uani 1 1 d . U . . . C056 C 0.5792(5) 0.8836(4) 0.7081(4) 0.0643(17) Uani 1 1 d . U . . . H05A H 0.553418 0.894828 0.666972 0.077 Uiso 1 1 calc R . . . . H05B H 0.644826 0.907323 0.730227 0.077 Uiso 1 1 calc R . . . . N058 N 0.7548(8) 0.9562(5) 1.2552(6) 0.116(2) Uani 1 1 d . U . . . H058 H 0.724248 0.952876 1.212991 0.139 Uiso 1 1 calc R . . . . C05B C 0.6682(11) 0.8713(9) 1.3885(7) 0.131(4) Uani 1 1 d D U . . . H05I H 0.651241 0.903558 1.427578 0.158 Uiso 1 1 calc R . . . . H05J H 0.620144 0.824104 1.360296 0.158 Uiso 1 1 calc R . . . . C05E C 1.0195(8) 0.4354(6) 0.8920(5) 0.095(2) Uani 1 1 d . U . . . H05K H 0.972005 0.398334 0.847008 0.114 Uiso 1 1 calc R . . . . H05L H 1.068437 0.410152 0.903733 0.114 Uiso 1 1 calc R . . . . C05J C 0.1100(5) 0.4544(5) 0.5562(4) 0.079(2) Uani 1 1 d . U . . . H05C H 0.169337 0.480738 0.561283 0.095 Uiso 1 1 calc R . . . . H05D H 0.103450 0.476670 0.602664 0.095 Uiso 1 1 calc R . . . . C05K C -0.3522(6) 0.5889(6) 0.1618(6) 0.091(2) Uani 1 1 d . U . . . H05M H -0.304296 0.633422 0.199430 0.109 Uiso 1 1 calc R . . . . H05N H -0.381102 0.602280 0.122583 0.109 Uiso 1 1 calc R . . . . C05N C 0.2112(6) 0.4472(6) 0.0741(5) 0.094(2) Uani 1 1 d . U . . . H05O H 0.150957 0.447520 0.077601 0.113 Uiso 1 1 calc R . . . . H05P H 0.206402 0.448870 0.028638 0.113 Uiso 1 1 calc R . . . . C05O C 0.9491(8) 0.8911(6) 1.3365(6) 0.098(3) Uani 1 1 d . U . . . C05P C 0.9011(8) 0.9404(6) 1.3222(6) 0.102(3) Uani 1 1 d . U . . . H05Q H 0.925267 0.993013 1.349457 0.122 Uiso 1 1 calc R . . . . C05U C 0.1620(7) 0.3035(6) 0.0263(4) 0.092(2) Uani 1 1 d . U . . . H05R H 0.119867 0.309660 -0.013780 0.110 Uiso 1 1 calc R . . . . H05S H 0.189790 0.261997 0.006480 0.110 Uiso 1 1 calc R . . . . C05W C 0.0180(10) 0.0183(8) -0.3940(8) 0.136(4) Uani 1 1 d . U . . . H05E H -0.011076 -0.000729 -0.445987 0.164 Uiso 1 1 calc R . . . . H05F H -0.000193 0.065323 -0.372451 0.164 Uiso 1 1 calc R . . . . C060 C 0.1932(6) 0.3520(5) 0.5715(4) 0.078(2) Uani 1 1 d . U . . . H06A H 0.222494 0.392504 0.620176 0.094 Uiso 1 1 calc R . . . . H06B H 0.174787 0.305285 0.575859 0.094 Uiso 1 1 calc R . . . . C064 C -0.4705(7) 0.5437(7) 0.2833(5) 0.112(3) Uani 1 1 d . U . . . H06I H -0.445690 0.551086 0.333093 0.134 Uiso 1 1 calc R . . . . H06J H -0.510263 0.578713 0.280967 0.134 Uiso 1 1 calc R . . . . C065 C 1.1778(6) 0.9610(6) 0.8092(5) 0.085(2) Uani 1 1 d . U . . . H06C H 1.215132 1.011057 0.846119 0.102 Uiso 1 1 calc R . . . . H06D H 1.129557 0.969653 0.774232 0.102 Uiso 1 1 calc R . . . . C06D C -0.1167(8) -0.0591(5) -0.3844(5) 0.096(2) Uani 1 1 d . U . . . H06E H -0.131350 -0.109954 -0.386644 0.116 Uiso 1 1 calc R . . . . H06F H -0.153586 -0.061037 -0.430592 0.116 Uiso 1 1 calc R . . . . C06E C 0.7081(7) 0.4485(8) 0.4433(5) 0.118(4) Uani 1 1 d . U . . . H06K H 0.713993 0.432333 0.396609 0.141 Uiso 1 1 calc R . . . . H06L H 0.648405 0.460687 0.437744 0.141 Uiso 1 1 calc R . . . . N06H N 0.9616(6) 0.7621(4) 1.3187(4) 0.0863(18) Uani 1 1 d . U . . . C06I C 1.3390(7) 0.6668(7) 0.7940(6) 0.120(3) Uani 1 1 d D U . . . H06G H 1.344130 0.614960 0.768941 0.145 Uiso 1 1 calc R . . . . H06H H 1.393316 0.692401 0.837965 0.145 Uiso 1 1 calc R . . . . C9 C 0.4602(4) 0.5086(3) 0.4386(3) 0.0475(12) Uani 1 1 d . U . . . C16 C 0.1725(4) 0.4000(3) 0.2074(3) 0.0456(12) Uani 1 1 d . U . . . H16 H 0.190302 0.355388 0.206688 0.055 Uiso 1 1 calc R . . . . C17 C 0.3399(4) 0.6191(4) 0.3494(3) 0.0563(14) Uani 1 1 d . U . . . C22 C 0.2473(5) 0.6645(4) 0.2717(4) 0.072(2) Uani 1 1 d . U . . . H22A H 0.182232 0.662492 0.251004 0.086 Uiso 1 1 calc R . . . . H22B H 0.276342 0.714374 0.312238 0.086 Uiso 1 1 calc R . . . . C24 C 0.4353(5) 0.3694(4) 0.4040(3) 0.0684(18) Uani 1 1 d . U . . . Br1 Br -0.25796(6) 0.33826(5) 0.25362(4) 0.0791(2) Uani 1 1 d . U . . . O3AA O 0.4337(3) 0.7832(2) 0.5992(2) 0.0649(12) Uani 1 1 d . U . . . C1BA C 0.1386(4) 0.4763(3) 0.3966(3) 0.0467(12) Uani 1 1 d . U . . . C3 C 0.3551(4) 0.5572(3) 0.5557(2) 0.0437(11) Uani 1 1 d . U . . . C5 C 0.2608(4) 0.4297(3) 0.4833(3) 0.0431(11) Uani 1 1 d . U . . . C8 C 0.2131(4) 0.5274(3) 0.4524(3) 0.0430(11) Uani 1 1 d . U . . . H8 H 0.221116 0.579122 0.462230 0.052 Uiso 1 1 calc R . . . . C2EA C 1.0997(4) 0.7885(4) 0.8024(3) 0.0598(15) Uani 1 1 d . U . . . H2EA H 1.038466 0.784357 0.776200 0.072 Uiso 1 1 calc R . . . . C6DA C -0.2230(5) 0.4154(4) 0.0426(3) 0.0652(15) Uani 1 1 d . U . . . H6DA H -0.286134 0.404822 0.017109 0.078 Uiso 1 1 calc R . . . . C30 C -0.1735(5) 0.3613(4) 0.0192(3) 0.0680(15) Uani 1 1 d . U . . . H30 H -0.201420 0.316046 -0.022863 0.082 Uiso 1 1 calc R . . . . C1 C -0.0059(4) 0.4512(3) 0.3024(3) 0.0440(12) Uani 1 1 d . U . . . C0AA C 0.7274(4) 0.7434(3) 0.8360(3) 0.0499(13) Uani 1 1 d . U . . . C1AA C 0.5392(4) 0.5197(3) 0.4984(3) 0.0485(12) Uani 1 1 d . U . . . C4 C 0.2635(6) 0.3414(4) 0.5392(4) 0.0715(19) Uani 1 1 d . U . . . H4A H 0.311020 0.324050 0.566315 0.086 Uiso 1 1 calc R . . . . H4B H 0.235270 0.301171 0.490311 0.086 Uiso 1 1 calc R . . . . C2AA C -0.4184(5) 0.3309(4) 0.1449(4) 0.0675(17) Uani 1 1 d . U . . . C6 C 0.6484(4) 0.6935(3) 0.7841(3) 0.0504(13) Uani 1 1 d . U . . . H6 H 0.627441 0.648912 0.787454 0.060 Uiso 1 1 calc R . . . . C7 C 0.7156(4) 0.8177(4) 0.7686(3) 0.0531(14) Uani 1 1 d . U . . . H7 H 0.739564 0.858621 0.761354 0.064 Uiso 1 1 calc R . . . . C4AA C -0.2311(5) 0.5412(5) 0.1239(4) 0.0715(19) Uani 1 1 d . U . . . C3AA C -0.3391(4) 0.4512(4) 0.1297(4) 0.0644(16) Uani 1 1 d . U . . . C10 C -0.2884(5) 0.4290(4) 0.1786(3) 0.0574(15) Uani 1 1 d . U . . . H10 H -0.227852 0.456235 0.208212 0.069 Uiso 1 1 calc R . . . . C8BA C -0.3272(5) 0.3658(4) 0.1842(3) 0.0600(15) Uani 1 1 d . U . . . C13 C 0.0140(5) 0.1434(4) 0.1720(3) 0.0600(16) Uani 1 1 d . U . . . C14 C 0.8216(4) 0.6785(3) 0.6910(3) 0.0458(12) Uani 1 1 d . U . . . C18 C 0.9144(4) 0.8784(3) 0.8441(3) 0.0560(15) Uani 1 1 d . U . . . H18 H 0.886822 0.886423 0.803273 0.067 Uiso 1 1 calc R . . . . C23 C 0.5608(8) 0.3264(5) 0.4632(5) 0.101(3) Uani 1 1 d . U . . . H23A H 0.516817 0.276926 0.437665 0.121 Uiso 1 1 calc R . . . . H23B H 0.591410 0.333984 0.512664 0.121 Uiso 1 1 calc R . . . . C28 C -0.3787(5) 0.2051(4) -0.0089(3) 0.0683(18) Uani 1 1 d . U . . . H28A H -0.428219 0.219984 -0.036944 0.082 Uiso 1 1 calc R . . . . H28B H -0.341325 0.250794 0.034474 0.082 Uiso 1 1 calc R . . . . C5AA C -0.3593(5) 0.1350(4) 0.0727(4) 0.0710(18) Uani 1 1 d . U . . . H5AA H -0.394586 0.128349 0.100975 0.085 Uiso 1 1 calc R . . . . H5AB H -0.310757 0.181543 0.103723 0.085 Uiso 1 1 calc R . . . . C0BA C -0.2966(5) 0.0447(4) -0.2754(3) 0.0657(17) Uani 1 1 d . U . . . H0BA H -0.317080 0.031760 -0.324631 0.079 Uiso 1 1 calc R . . . . C6BA C 1.1845(5) 0.7870(4) 1.1183(3) 0.0644(16) Uani 1 1 d . U . . . N1BA N -0.1423(6) -0.0047(3) -0.3272(3) 0.0822(18) Uani 1 1 d . U . . . C9AA C -0.1857(5) 0.0484(3) -0.1702(3) 0.0548(14) Uani 1 1 d . U . . . H9AA H -0.131666 0.037142 -0.147792 0.066 Uiso 1 1 calc R . . . . C7AA C 0.5795(6) 0.9243(4) 0.8381(4) 0.079(2) Uani 1 1 d . U . . . H7AA H 0.644893 0.928551 0.847613 0.094 Uiso 1 1 calc R . . . . H7AB H 0.572982 0.970641 0.873174 0.094 Uiso 1 1 calc R . . . . C3BA C 0.8053(5) 0.4841(4) 0.8271(3) 0.0610(16) Uani 1 1 d . U . . . C5BA C 1.0559(7) 0.4951(5) 0.8783(5) 0.086(2) Uani 1 1 d . U . . . H5BA H 1.006067 0.516741 0.860101 0.104 Uiso 1 1 calc R . . . . H5BB H 1.080303 0.473602 0.840678 0.104 Uiso 1 1 calc R . . . . C4BA C 1.0166(4) 0.6802(3) 1.0493(3) 0.0493(13) Uani 1 1 d . U . . . C11 C -0.1972(6) 0.0055(5) 0.1099(4) 0.081(2) Uani 1 1 d . U . . . H11A H -0.243894 -0.038245 0.099572 0.097 Uiso 1 1 calc R . . . . H11B H -0.148320 0.016300 0.155204 0.097 Uiso 1 1 calc R . . . . N12 N -0.4656(5) 0.2756(4) 0.1570(4) 0.0836(18) Uani 1 1 d . U . . . H12 H -0.430395 0.268870 0.192644 0.100 Uiso 1 1 d R . . . . C6AA C 0.5327(5) 0.9188(4) 0.7641(4) 0.0737(19) Uani 1 1 d . U . . . H6AA H 0.528731 0.969853 0.768364 0.088 Uiso 1 1 calc R . . . . H6AB H 0.470053 0.888050 0.744793 0.088 Uiso 1 1 calc R . . . . C8AA C 0.5852(6) 0.7756(5) 0.9179(4) 0.090(2) Uani 1 1 d . U . . . H8AA H 0.535213 0.779461 0.935793 0.108 Uiso 1 1 calc R . . . . H8AB H 0.561459 0.733605 0.869861 0.108 Uiso 1 1 calc R . . . . C7BA C 0.2474(6) 0.5924(5) 0.1480(5) 0.084(2) Uani 1 1 d . U . . . H7BA H 0.254730 0.609221 0.112442 0.101 Uiso 1 1 calc R . . . . H7BB H 0.181726 0.578541 0.137412 0.101 Uiso 1 1 calc R . . . . C19 C 0.2324(7) 0.3721(7) 0.0706(4) 0.099(3) Uani 1 1 d . U . . . H19A H 0.284025 0.366320 0.054747 0.119 Uiso 1 1 calc R . . . . H19B H 0.253262 0.376228 0.119452 0.119 Uiso 1 1 calc R . . . . C25 C -0.4223(7) 0.5734(6) 0.1909(6) 0.096(2) Uani 1 1 d . U . . . H25A H -0.466248 0.525453 0.155596 0.115 Uiso 1 1 calc R . . . . H25B H -0.455590 0.613618 0.196426 0.115 Uiso 1 1 calc R . . . . C26 C 0.2881(5) 0.6572(5) 0.2174(5) 0.082(2) Uani 1 1 d . U . . . H26A H 0.287778 0.703166 0.209469 0.098 Uiso 1 1 calc R . . . . H26B H 0.352190 0.656604 0.238109 0.098 Uiso 1 1 calc R . . . . C27 C 1.1325(6) 0.5601(5) 0.9442(4) 0.0744(18) Uani 1 1 d . U . . . H27A H 1.106812 0.587153 0.979533 0.089 Uiso 1 1 calc R . . . . H27B H 1.179521 0.538647 0.966432 0.089 Uiso 1 1 calc R . . . . C0FA C -0.1063(8) 0.0743(5) -0.3045(4) 0.091(2) Uani 1 1 d . U . . . C29 C 0.1136(6) 0.2840(4) 0.0622(4) 0.0733(19) Uani 1 1 d . U . . . H29A H 0.157879 0.281373 0.103479 0.088 Uiso 1 1 calc R . . . . H29B H 0.075810 0.232392 0.030677 0.088 Uiso 1 1 calc R . . . . C2BA C -0.5526(7) 0.2816(6) 0.1635(6) 0.096(2) Uani 1 1 d . U . . . H2BA H -0.587963 0.231113 0.150951 0.115 Uiso 1 1 calc R . . . . H2BB H -0.586665 0.300115 0.129727 0.115 Uiso 1 1 calc R . . . . C4CA C -0.0269(7) 0.1111(5) -0.2463(5) 0.091(2) Uani 1 1 d . U . . . H4CA H -0.004661 0.089257 -0.214654 0.110 Uiso 1 1 calc R . . . . C3CA C 0.9251(7) 0.8147(5) 1.2952(4) 0.0789(19) Uani 1 1 d . U . . . C0CA C 0.7718(6) 0.5907(7) 0.4808(4) 0.093(3) Uani 1 1 d . U . . . H0CA H 0.794527 0.586616 0.442691 0.112 Uiso 1 1 calc R . . . . H0CB H 0.706627 0.589244 0.462574 0.112 Uiso 1 1 calc R . . . . C1CA C 0.8190(5) 0.6660(6) 0.5416(4) 0.087(2) Uani 1 1 d . U . . . H1CA H 0.836871 0.700494 0.522321 0.105 Uiso 1 1 calc R . . . . H1CB H 0.875375 0.660670 0.572225 0.105 Uiso 1 1 calc R . . . . C9BA C 0.7809(6) 0.5206(7) 0.4949(4) 0.102(3) Uani 1 1 d . U . . . H9BA H 0.840319 0.510597 0.494605 0.123 Uiso 1 1 calc R . . . . H9BB H 0.781509 0.532546 0.543021 0.123 Uiso 1 1 calc R . . . . C2CA C 0.8453(7) 0.7887(6) 1.2329(5) 0.086(2) Uani 1 1 d . U . . . H2CA H 0.825002 0.737045 1.200592 0.104 Uiso 1 1 calc R . . . . C20 C 0.7077(8) 0.3813(8) 0.4623(6) 0.140(5) Uani 1 1 d . U . . . H20A H 0.758453 0.359624 0.453604 0.168 Uiso 1 1 calc R . . . . H20B H 0.721023 0.400998 0.513749 0.168 Uiso 1 1 calc R . . . . C6CA C -0.0902(9) 0.1781(6) -0.3357(6) 0.104(3) Uani 1 1 d . U . . . H6CA H -0.113318 0.199688 -0.367366 0.125 Uiso 1 1 calc R . . . . C5CA C -0.1393(9) 0.1145(6) -0.3450(5) 0.105(3) Uani 1 1 d . U . . . C7CA C 0.0212(8) 0.1824(5) -0.2344(6) 0.098(2) Uani 1 1 d . U . . . C1DA C 0.2809(6) 0.5229(5) 0.1368(4) 0.0796(19) Uani 1 1 d . U . . . H1DA H 0.297320 0.516687 0.181281 0.096 Uiso 1 1 calc R . . . . H1DB H 0.336731 0.529561 0.126820 0.096 Uiso 1 1 calc R . . . . C9CA C -0.0200(10) -0.0386(7) -0.3729(6) 0.120(3) Uani 1 1 d . U . . . H9CA H -0.003924 -0.085921 -0.397041 0.144 Uiso 1 1 calc R . . . . H9CB H 0.013937 -0.020899 -0.321554 0.144 Uiso 1 1 calc R . . . . N0DA N 0.0425(9) 0.2754(5) -0.2790(5) 0.128(3) Uani 1 1 d . U . . . H0DA H 0.071644 0.314948 -0.238406 0.154 Uiso 1 1 calc R . . . . C8CA C -0.0067(8) 0.2143(5) -0.2816(5) 0.098(2) Uani 1 1 d . U . . . C4DA C -0.2389(6) 0.0722(5) 0.1204(4) 0.0757(19) Uani 1 1 d . U . . . H4DA H -0.190086 0.117658 0.138584 0.091 Uiso 1 1 calc R . . . . H4DB H -0.264410 0.078625 0.157520 0.091 Uiso 1 1 calc R . . . . C3DA C 0.1078(6) 0.3708(5) 0.5355(4) 0.084(2) Uani 1 1 d . U . . . H3DA H 0.057880 0.348794 0.545208 0.101 Uiso 1 1 calc R . . . . H3DB H 0.092866 0.345709 0.483745 0.101 Uiso 1 1 calc R . . . . C9DA C 0.6550(6) 0.7576(5) 0.9622(4) 0.081(2) Uani 1 1 d . U . . . H9DA H 0.628007 0.733453 0.986232 0.098 Uiso 1 1 calc R . . . . H9DB H 0.698210 0.805197 0.999334 0.098 Uiso 1 1 calc R . . . . C5DA C -0.5429(7) 0.3333(6) 0.2364(6) 0.102(3) Uani 1 1 d . U . . . H5DA H -0.515812 0.310252 0.268234 0.123 Uiso 1 1 calc R . . . . H5DB H -0.604423 0.335298 0.236592 0.123 Uiso 1 1 calc R . . . . C7DA C -0.3858(8) 0.5685(6) 0.2626(5) 0.102(3) Uani 1 1 d . U . . . H7DA H -0.347149 0.617900 0.300001 0.123 Uiso 1 1 calc R . . . . H7DB H -0.348483 0.531140 0.259290 0.123 Uiso 1 1 calc R . . . . C2DA C 0.9230(10) 0.7343(7) 1.3632(6) 0.118(3) Uani 1 1 d D U . . . H2DA H 0.883387 0.683295 1.331993 0.142 Uiso 1 1 calc R . . . . H2DB H 0.973876 0.729716 1.399465 0.142 Uiso 1 1 calc R . . . . C8DA C 0.8118(8) 0.9116(6) 1.2646(6) 0.100(2) Uani 1 1 d . U . . . C0EA C -0.4209(5) 0.1479(5) 0.0132(4) 0.081(2) Uani 1 1 d . U . . . H0EA H -0.471529 0.165111 0.026522 0.097 Uiso 1 1 calc R . . . . H0EB H -0.447097 0.098862 -0.028935 0.097 Uiso 1 1 calc R . . . . C1EA C 0.6322(9) 0.3244(7) 0.4289(7) 0.137(4) Uani 1 1 d . U . . . H1EA H 0.651729 0.276996 0.422315 0.164 Uiso 1 1 calc R . . . . H1EB H 0.601759 0.321577 0.381142 0.164 Uiso 1 1 calc R . . . . C3EA C 0.1152(12) 0.0369(8) -0.3753(9) 0.145(4) Uani 1 1 d . U . . . H3EA H 0.135563 -0.009588 -0.394484 0.174 Uiso 1 1 calc R . . . . H3EB H 0.145793 0.060565 -0.323133 0.174 Uiso 1 1 calc R . . . . C7EA C 0.6710(10) 0.9097(7) 1.3432(7) 0.132(4) Uani 1 1 d D U . . . H7EA H 0.610919 0.920178 1.326797 0.158 Uiso 1 1 calc R . . . . H7EB H 0.679114 0.873870 1.300832 0.158 Uiso 1 1 calc R . . . . C9EA C 0.7463(10) 1.0134(7) 1.3233(7) 0.123(3) Uani 1 1 d D U . . . H9EA H 0.799348 1.056846 1.347506 0.148 Uiso 1 1 calc R . . . . H9EB H 0.691585 1.032072 1.309709 0.148 Uiso 1 1 calc R . . . . C5EA C 0.7837(11) 0.7988(9) 1.3724(7) 0.142(4) Uani 1 1 d D U . . . H5EA H 0.785847 0.814735 1.335085 0.170 Uiso 1 1 calc R . . . . H5EB H 0.736767 0.751106 1.348641 0.170 Uiso 1 1 calc R . . . . C8EA C 0.7407(10) 0.9814(7) 1.3729(8) 0.137(4) Uani 1 1 d D U . . . H8EA H 0.728741 1.019431 1.411948 0.165 Uiso 1 1 calc R . . . . H8EB H 0.800605 0.972740 1.393702 0.165 Uiso 1 1 calc R . . . . C6EA C 0.7513(11) 0.8537(9) 1.4181(7) 0.142(4) Uani 1 1 d D U . . . H6EA H 0.745042 0.836554 1.453793 0.170 Uiso 1 1 calc R . . . . H6EB H 0.799068 0.901079 1.443875 0.170 Uiso 1 1 calc R . . . . C4EA C 0.8715(11) 0.7807(9) 1.3990(7) 0.140(4) Uani 1 1 d D U . . . H4EA H 0.914585 0.830395 1.429042 0.167 Uiso 1 1 calc R . . . . H4EB H 0.864057 0.759957 1.432111 0.167 Uiso 1 1 calc R . . . . C43 C 1.3380(10) 0.7073(10) 0.7480(8) 0.154(4) Uani 1 1 d D U . . . H43A H 1.389480 0.699682 0.732132 0.185 Uiso 1 1 calc R . . . . H43B H 1.349870 0.761746 0.778072 0.185 Uiso 1 1 calc R . . . . C47 C 1.2384(9) 0.9219(7) 0.7712(6) 0.133(4) Uani 1 1 d D U . . . H47A H 1.268198 0.956749 0.757172 0.159 Uiso 1 1 calc R . . . . H47B H 1.286445 0.911340 0.804720 0.159 Uiso 1 1 calc R . . . . O0AA O 1.0183(4) 0.8922(3) 1.1294(3) 0.0781(14) Uani 1 1 d . U . . . H0AA H 1.003456 0.845342 1.105883 0.117 Uiso 1 1 calc GR . . . . C0DA C 0.9940(7) 0.9109(6) 1.1882(5) 0.092(3) Uani 1 1 d . U . . . H0DB H 0.932340 0.882185 1.173946 0.138 Uiso 1 1 calc GR . . . . H0DC H 0.996495 0.964756 1.208670 0.138 Uiso 1 1 calc GR . . . . H0DD H 1.035902 0.898791 1.223391 0.138 Uiso 1 1 calc GR . . . . O4 O 0.5777(5) 0.7321(4) 0.4793(6) 0.159(4) Uani 1 1 d . U . . . H4 H 0.528145 0.719476 0.444196 0.239 Uiso 1 1 d R . . . . C1FA C 0.5953(9) 0.8104(7) 0.5224(7) 0.118(4) Uani 1 1 d . U . . . H1FA H 0.603278 0.838530 0.495291 0.177 Uiso 1 1 calc GR . . . . H1FB H 0.650508 0.825616 0.564211 0.177 Uiso 1 1 calc GR . . . . H1FC H 0.544320 0.821078 0.537244 0.177 Uiso 1 1 calc GR . . . . O2AA O -0.1999(5) 0.2681(4) -0.1384(4) 0.109(2) Uani 1 1 d . U . . . H2AA H -0.145733 0.286911 -0.102598 0.164 Uiso 1 1 d R . . . . C2FA C -0.1728(7) 0.2443(4) -0.1941(6) 0.106(3) Uani 1 1 d . U . . . H2FA H -0.225233 0.213537 -0.237524 0.160 Uiso 1 1 calc GR . . . . H2FB H -0.128797 0.214188 -0.186774 0.160 Uiso 1 1 calc GR . . . . H2FC H -0.144734 0.287831 -0.198194 0.160 Uiso 1 1 calc GR . . . . C3FA C 0.0658(12) 0.1988(7) -0.3931(8) 0.144(4) Uani 1 1 d D U . . . H3FA H 0.010627 0.158021 -0.413203 0.173 Uiso 1 1 calc R . . . . H3FB H 0.075045 0.205712 -0.433168 0.173 Uiso 1 1 calc R . . . . C4FA C 0.1457(12) 0.1722(8) -0.3586(8) 0.150(4) Uani 1 1 d D U . . . H4FA H 0.202848 0.205052 -0.350148 0.180 Uiso 1 1 calc R . . . . H4FB H 0.145722 0.176296 -0.312294 0.180 Uiso 1 1 calc R . . . . C36 C 0.0468(12) 0.2750(7) -0.3440(7) 0.136(4) Uani 1 1 d . U . . . H36A H 0.095291 0.318154 -0.332254 0.163 Uiso 1 1 calc R . . . . H36B H -0.011150 0.281818 -0.371056 0.163 Uiso 1 1 calc R . . . . C40 C 0.1413(13) 0.0911(8) -0.4051(8) 0.147(4) Uani 1 1 d . U . . . H40A H 0.200882 0.087609 -0.409087 0.177 Uiso 1 1 calc R . . . . H40B H 0.096234 0.075950 -0.453213 0.177 Uiso 1 1 calc R . . . . O4AA O 0.2544(5) 0.7211(4) 0.4905(5) 0.120(3) Uani 1 1 d . U . . . H4AA H 0.308524 0.724086 0.493759 0.179 Uiso 1 1 calc GR . . . . C5FA C 0.2140(7) 0.7551(5) 0.4492(5) 0.096(3) Uani 1 1 d . U . . . H5FA H 0.210387 0.726793 0.400625 0.143 Uiso 1 1 calc GR . . . . H5FB H 0.249786 0.806614 0.468087 0.143 Uiso 1 1 calc GR . . . . H5FC H 0.152934 0.756293 0.449334 0.143 Uiso 1 1 calc GR . . . . C7FA C 1.2531(8) 0.6866(8) 0.6822(6) 0.156(5) Uani 1 1 d D U . . . H7FA H 1.241346 0.632123 0.652491 0.187 Uiso 1 1 calc R . . . . H7FB H 1.201883 0.694234 0.698336 0.187 Uiso 1 1 calc R . . . . C6FA C 1.1884(10) 0.8505(8) 0.7073(7) 0.148(4) Uani 1 1 d D U . . . H6FA H 1.160626 0.819402 0.725610 0.178 Uiso 1 1 calc R . . . . H6FB H 1.137534 0.864641 0.679588 0.178 Uiso 1 1 calc R . . . . C37 C 1.2142(13) 0.7959(8) 0.6527(8) 0.186(6) Uani 1 1 d D U . . . H37A H 1.258877 0.829266 0.647276 0.223 Uiso 1 1 calc R . . . . H37B H 1.159254 0.780155 0.609739 0.223 Uiso 1 1 calc R . . . . C99 C 1.2497(13) 0.7241(9) 0.6369(9) 0.192(6) Uani 1 1 d D U . . . H99A H 1.211636 0.687450 0.587911 0.230 Uiso 1 1 calc R . . . . H99B H 1.311654 0.736905 0.637793 0.230 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 Br02 0.0728(5) 0.0658(4) 0.0814(5) 0.0133(4) 0.0384(4) 0.0119(3) Br03 0.0671(5) 0.1022(7) 0.0804(6) -0.0048(5) -0.0014(4) 0.0037(4) Br04 0.0602(5) 0.2321(15) 0.0835(6) 0.0938(8) 0.0070(4) 0.0185(6) Br05 0.1458(11) 0.1066(8) 0.1147(9) 0.0191(7) 0.0500(8) 0.0272(8) Br06 0.1613(12) 0.1399(10) 0.0856(7) 0.0571(7) 0.0352(7) 0.0092(9) Br07 0.1442(11) 0.1823(14) 0.1008(8) 0.0636(9) 0.0556(8) 0.0833(10) Br08 0.1477(11) 0.1276(10) 0.0951(8) 0.0211(7) 0.0441(8) -0.0130(8) O009 0.075(3) 0.063(2) 0.0319(19) 0.0119(18) 0.0018(18) 0.013(2) O00A 0.055(2) 0.050(2) 0.0412(19) 0.0063(17) 0.0059(17) 0.0103(18) N00B 0.051(2) 0.037(2) 0.0317(19) 0.0070(17) 0.0055(17) 0.0085(18) C00C 0.056(3) 0.063(3) 0.038(3) 0.015(2) 0.014(2) 0.012(3) O00D 0.052(2) 0.072(3) 0.042(2) 0.0242(19) 0.0023(17) 0.009(2) O00E 0.101(4) 0.050(2) 0.050(2) 0.008(2) 0.001(2) 0.023(2) O00F 0.084(3) 0.066(3) 0.039(2) 0.009(2) 0.002(2) -0.005(2) O00G 0.095(4) 0.057(3) 0.060(3) 0.031(2) -0.019(2) -0.006(2) N00H 0.055(3) 0.067(3) 0.046(2) 0.025(2) 0.011(2) 0.014(2) O00J 0.093(3) 0.069(3) 0.056(3) 0.027(2) 0.027(2) 0.026(3) N00K 0.061(3) 0.050(3) 0.043(2) 0.018(2) 0.003(2) 0.000(2) N00L 0.071(3) 0.046(2) 0.035(2) 0.0122(19) 0.005(2) 0.014(2) O00M 0.113(4) 0.050(3) 0.070(3) 0.015(2) -0.014(3) 0.018(3) O00N 0.064(3) 0.059(3) 0.081(3) 0.030(2) -0.010(2) 0.007(2) N00O 0.044(2) 0.063(3) 0.034(2) 0.0215(19) 0.0058(17) 0.010(2) N00Q 0.046(2) 0.055(3) 0.047(2) 0.023(2) 0.0037(19) 0.009(2) N00R 0.066(3) 0.041(2) 0.046(2) 0.018(2) 0.004(2) 0.002(2) N00S 0.058(3) 0.052(3) 0.042(2) 0.003(2) 0.001(2) 0.006(2) C00U 0.051(3) 0.041(3) 0.029(2) 0.008(2) 0.006(2) 0.012(2) O00V 0.079(3) 0.083(3) 0.054(3) -0.005(2) -0.013(2) 0.028(3) C00W 0.050(3) 0.040(3) 0.036(2) 0.006(2) 0.013(2) 0.009(2) C00X 0.039(3) 0.063(3) 0.037(2) 0.016(2) 0.009(2) 0.008(2) N00Y 0.089(3) 0.049(3) 0.034(2) 0.018(2) 0.009(2) 0.009(2) C00Z 0.052(3) 0.052(3) 0.038(3) 0.018(2) 0.007(2) 0.011(2) C012 0.051(3) 0.046(3) 0.033(2) 0.015(2) 0.013(2) 0.014(2) C013 0.042(3) 0.052(3) 0.036(2) 0.013(2) 0.009(2) 0.011(2) C014 0.059(3) 0.047(3) 0.039(3) 0.016(2) 0.003(2) 0.016(2) O015 0.065(3) 0.087(4) 0.119(5) 0.060(3) 0.018(3) 0.011(3) C016 0.045(3) 0.058(3) 0.028(2) 0.014(2) 0.0122(19) 0.016(2) C017 0.075(4) 0.065(4) 0.036(3) 0.022(3) -0.003(3) -0.010(3) C018 0.059(3) 0.041(3) 0.036(2) 0.003(2) 0.003(2) 0.015(2) C019 0.042(3) 0.048(3) 0.030(2) 0.010(2) 0.0125(19) 0.017(2) C01B 0.041(3) 0.061(3) 0.033(2) 0.019(2) 0.012(2) 0.014(2) C01D 0.045(3) 0.051(3) 0.034(2) 0.016(2) 0.004(2) 0.009(2) C01E 0.088(4) 0.053(3) 0.044(3) 0.020(3) 0.019(3) 0.012(3) C01F 0.054(3) 0.046(3) 0.029(2) 0.005(2) 0.008(2) 0.014(2) C01G 0.050(3) 0.051(3) 0.041(2) 0.024(2) 0.005(2) 0.019(2) C01H 0.062(3) 0.043(3) 0.030(2) 0.003(2) 0.007(2) 0.003(2) O01I 0.053(3) 0.125(4) 0.055(3) 0.037(3) -0.005(2) -0.005(3) C01J 0.046(3) 0.059(3) 0.036(2) 0.013(2) 0.016(2) 0.011(2) C01K 0.061(3) 0.062(3) 0.031(2) 0.012(2) 0.014(2) 0.025(3) C01L 0.071(4) 0.066(3) 0.041(3) 0.026(3) 0.006(3) 0.025(3) C01M 0.075(4) 0.063(4) 0.036(3) 0.016(3) 0.011(3) 0.025(3) C01N 0.056(3) 0.043(3) 0.043(3) 0.009(2) 0.010(2) 0.010(2) C01O 0.046(3) 0.051(3) 0.039(3) 0.003(2) 0.006(2) 0.013(2) O01P 0.070(3) 0.091(4) 0.103(4) 0.042(3) 0.026(3) 0.029(3) C01Q 0.065(3) 0.050(3) 0.033(2) 0.014(2) 0.012(2) 0.010(3) C01R 0.042(3) 0.057(3) 0.036(2) 0.020(2) 0.013(2) 0.013(2) C01S 0.049(3) 0.037(2) 0.029(2) 0.0036(19) 0.009(2) 0.006(2) C01U 0.055(3) 0.052(3) 0.038(2) 0.014(2) 0.011(2) 0.018(2) C01V 0.048(3) 0.082(4) 0.054(3) 0.043(3) 0.006(2) 0.009(3) C01W 0.050(3) 0.044(3) 0.035(2) 0.012(2) 0.019(2) 0.012(2) C01X 0.046(3) 0.054(3) 0.033(2) 0.017(2) 0.013(2) 0.020(2) C01Y 0.050(3) 0.050(3) 0.039(2) 0.014(2) 0.012(2) 0.007(2) C01Z 0.060(3) 0.064(3) 0.029(2) 0.012(2) 0.005(2) 0.000(3) C020 0.053(3) 0.046(3) 0.033(2) 0.013(2) 0.013(2) 0.011(2) C021 0.056(3) 0.035(2) 0.032(2) 0.0069(19) 0.010(2) 0.004(2) O023 0.148(5) 0.061(3) 0.036(2) 0.019(2) -0.009(3) -0.016(3) C024 0.049(3) 0.055(3) 0.034(2) 0.012(2) 0.013(2) 0.016(2) C025 0.069(3) 0.046(3) 0.033(2) 0.008(2) 0.002(2) 0.016(3) C026 0.064(3) 0.042(3) 0.038(2) 0.012(2) 0.015(2) 0.013(2) C027 0.046(3) 0.043(3) 0.039(2) 0.009(2) 0.009(2) 0.008(2) C028 0.055(3) 0.061(3) 0.033(2) 0.017(2) 0.009(2) 0.011(3) C029 0.058(3) 0.049(3) 0.024(2) 0.004(2) 0.007(2) 0.003(2) C02C 0.040(3) 0.058(3) 0.041(3) 0.015(2) 0.003(2) 0.006(2) C02E 0.054(3) 0.088(4) 0.067(4) 0.026(3) 0.028(3) 0.022(3) C02F 0.049(3) 0.072(4) 0.051(3) 0.034(3) 0.010(2) 0.013(3) C02H 0.065(3) 0.043(3) 0.035(2) 0.007(2) 0.015(2) 0.016(2) C02I 0.070(4) 0.049(3) 0.033(2) 0.012(2) 0.006(2) 0.017(3) C02J 0.049(3) 0.055(3) 0.040(3) 0.011(2) 0.005(2) 0.009(2) C02K 0.061(3) 0.045(3) 0.034(2) 0.005(2) 0.009(2) 0.006(2) C02L 0.046(3) 0.072(4) 0.044(3) 0.029(3) 0.004(2) 0.002(3) C02N 0.041(3) 0.067(3) 0.041(3) 0.027(2) 0.013(2) 0.013(2) C02O 0.046(3) 0.052(3) 0.036(2) 0.012(2) 0.010(2) 0.009(2) N02P 0.057(3) 0.066(3) 0.069(3) 0.023(3) 0.019(2) 0.010(2) C02Q 0.077(4) 0.044(3) 0.035(2) 0.009(2) 0.010(2) -0.001(3) C02R 0.059(3) 0.059(3) 0.032(2) 0.019(2) 0.011(2) 0.017(3) O02S 0.081(3) 0.073(3) 0.058(3) 0.019(2) 0.033(2) 0.015(2) C02T 0.040(3) 0.064(3) 0.043(3) 0.017(2) 0.008(2) 0.016(2) C02U 0.063(4) 0.065(4) 0.044(3) 0.014(3) -0.006(3) 0.012(3) C02V 0.073(4) 0.046(3) 0.033(2) 0.012(2) 0.011(2) 0.004(3) N02W 0.051(3) 0.094(4) 0.086(4) 0.051(3) 0.013(3) 0.012(3) C02X 0.056(3) 0.047(3) 0.044(3) 0.017(2) 0.016(2) 0.017(2) N02Y 0.062(3) 0.057(3) 0.034(2) 0.008(2) 0.008(2) 0.012(2) C031 0.062(3) 0.041(3) 0.029(2) 0.006(2) 0.006(2) -0.001(2) C032 0.058(3) 0.046(3) 0.034(2) 0.011(2) 0.007(2) 0.008(2) C033 0.056(3) 0.044(3) 0.029(2) 0.008(2) 0.012(2) 0.008(2) C034 0.045(3) 0.046(3) 0.037(2) 0.008(2) 0.009(2) 0.007(2) C035 0.076(4) 0.055(3) 0.024(2) 0.005(2) 0.009(2) 0.014(3) C036 0.072(4) 0.045(3) 0.034(2) 0.009(2) 0.013(2) 0.001(3) N038 0.093(4) 0.054(3) 0.044(3) 0.009(2) -0.012(3) 0.022(3) C039 0.068(3) 0.051(3) 0.028(2) 0.018(2) 0.008(2) 0.019(3) C03B 0.053(3) 0.045(3) 0.027(2) 0.011(2) 0.011(2) 0.007(2) C03C 0.047(3) 0.042(3) 0.043(3) 0.005(2) 0.011(2) 0.015(2) C03D 0.085(4) 0.052(3) 0.037(3) 0.009(2) 0.018(3) 0.027(3) C03E 0.065(3) 0.045(3) 0.039(3) 0.015(2) 0.004(2) 0.009(3) C03F 0.050(3) 0.051(3) 0.037(2) 0.017(2) 0.002(2) 0.009(2) C03H 0.067(4) 0.082(4) 0.055(3) 0.037(3) 0.015(3) 0.012(3) C03I 0.064(3) 0.055(3) 0.037(3) 0.014(2) 0.013(2) 0.026(3) C03J 0.082(4) 0.085(4) 0.061(4) 0.035(3) 0.036(3) 0.030(4) C03K 0.049(3) 0.052(3) 0.049(3) 0.010(2) 0.011(2) 0.007(2) C03N 0.059(3) 0.066(4) 0.033(3) 0.012(2) -0.003(2) 0.013(3) C03Q 0.050(3) 0.069(3) 0.042(3) 0.028(3) 0.003(2) -0.002(3) C03R 0.044(3) 0.062(3) 0.050(3) 0.014(3) 0.006(2) 0.014(3) C03S 0.045(3) 0.095(4) 0.044(3) 0.028(3) 0.009(2) 0.010(3) C03T 0.053(3) 0.074(4) 0.055(3) 0.004(3) 0.015(3) 0.013(3) C03V 0.077(4) 0.073(4) 0.064(4) 0.008(3) 0.020(3) 0.015(3) C03W 0.097(5) 0.043(3) 0.052(3) 0.010(3) 0.025(3) 0.014(3) C03X 0.061(3) 0.068(3) 0.026(2) 0.017(2) 0.004(2) 0.015(3) C03Y 0.068(4) 0.087(4) 0.043(3) 0.015(3) 0.022(3) 0.022(3) C044 0.082(5) 0.120(6) 0.071(4) 0.029(4) 0.037(4) 0.029(4) N047 0.046(2) 0.051(3) 0.061(3) 0.023(2) 0.003(2) 0.006(2) C048 0.061(3) 0.062(3) 0.034(2) 0.025(2) 0.010(2) 0.015(3) C049 0.069(4) 0.091(4) 0.063(3) 0.032(3) 0.032(3) 0.033(3) C04D 0.049(3) 0.063(4) 0.063(3) 0.022(3) 0.014(3) 0.012(3) C04F 0.086(5) 0.082(5) 0.055(4) 0.010(3) 0.026(3) 0.013(4) C04G 0.081(4) 0.099(5) 0.047(3) 0.030(3) 0.031(3) 0.017(4) C04J 0.055(3) 0.081(4) 0.062(4) 0.014(3) 0.021(3) 0.019(3) C04K 0.066(4) 0.098(5) 0.051(3) 0.029(3) 0.019(3) 0.026(3) C04L 0.131(6) 0.059(4) 0.052(3) 0.032(3) 0.029(4) 0.017(4) C04O 0.056(3) 0.071(4) 0.056(3) 0.014(3) 0.020(3) 0.010(3) C04P 0.053(3) 0.079(4) 0.059(3) 0.011(3) 0.024(3) 0.007(3) C04R 0.080(4) 0.065(4) 0.070(4) 0.019(3) 0.043(3) 0.021(3) C04S 0.123(6) 0.071(4) 0.053(3) 0.036(3) 0.020(4) 0.030(4) C04T 0.111(5) 0.127(6) 0.084(5) 0.058(4) 0.061(4) 0.059(5) C04U 0.070(4) 0.054(3) 0.045(3) 0.019(3) -0.001(3) 0.007(3) C04V 0.057(3) 0.057(3) 0.037(3) 0.014(2) -0.002(2) -0.009(3) C04Y 0.053(3) 0.088(4) 0.057(3) 0.045(3) 0.011(3) 0.010(3) C052 0.070(4) 0.052(3) 0.038(3) 0.010(2) 0.006(3) 0.002(3) N053 0.083(4) 0.081(4) 0.095(4) 0.028(3) 0.047(3) 0.031(3) C054 0.080(4) 0.115(6) 0.058(4) 0.024(4) 0.039(3) 0.035(4) C055 0.045(3) 0.095(5) 0.053(3) 0.012(3) 0.008(3) 0.003(3) C056 0.059(3) 0.048(3) 0.066(4) 0.026(3) -0.004(3) 0.007(3) N058 0.146(6) 0.118(6) 0.128(6) 0.067(5) 0.081(5) 0.067(5) C05B 0.162(8) 0.153(8) 0.102(6) 0.056(6) 0.075(6) 0.043(7) C05E 0.112(6) 0.086(5) 0.079(5) 0.033(4) 0.026(4) 0.033(5) C05J 0.070(4) 0.101(5) 0.074(4) 0.046(4) 0.029(3) 0.013(4) C05K 0.067(4) 0.095(5) 0.125(6) 0.067(5) 0.028(4) 0.020(4) C05N 0.080(5) 0.130(6) 0.083(5) 0.054(5) 0.032(4) 0.030(5) C05O 0.113(6) 0.093(5) 0.105(5) 0.033(4) 0.066(5) 0.041(5) C05P 0.126(6) 0.094(5) 0.112(6) 0.047(5) 0.066(5) 0.057(5) C05U 0.094(5) 0.109(6) 0.054(4) 0.019(4) 0.023(4) 0.027(4) C05W 0.146(8) 0.112(7) 0.130(7) 0.013(6) 0.076(7) 0.024(6) C060 0.085(5) 0.070(4) 0.063(4) 0.034(3) 0.006(3) -0.001(4) C064 0.090(5) 0.123(6) 0.085(5) 0.003(5) 0.029(4) 0.045(5) C065 0.067(4) 0.106(5) 0.080(4) 0.038(4) 0.032(4) 0.003(4) C06D 0.143(7) 0.074(4) 0.075(4) 0.022(4) 0.061(5) 0.013(5) C06E 0.097(5) 0.162(8) 0.057(4) 0.007(5) 0.018(4) 0.074(6) N06H 0.118(5) 0.097(4) 0.067(3) 0.038(3) 0.053(3) 0.047(4) C06I 0.075(5) 0.126(7) 0.129(7) 0.014(5) 0.050(5) 0.021(5) C9 0.047(3) 0.059(3) 0.041(2) 0.020(2) 0.020(2) 0.022(2) C16 0.051(3) 0.052(3) 0.038(2) 0.023(2) 0.016(2) 0.013(2) C17 0.050(3) 0.058(3) 0.049(3) 0.023(3) 0.002(2) 0.012(3) C22 0.057(3) 0.057(3) 0.076(4) 0.028(3) -0.008(3) 0.013(3) C24 0.084(4) 0.055(3) 0.035(3) 0.006(3) -0.003(3) 0.021(3) Br1 0.0927(5) 0.0937(6) 0.0824(5) 0.0512(4) 0.0494(4) 0.0452(4) O3AA 0.055(2) 0.055(2) 0.065(3) 0.030(2) -0.007(2) 0.0074(19) C1BA 0.057(3) 0.045(3) 0.032(2) 0.014(2) 0.013(2) 0.010(2) C3 0.052(3) 0.046(3) 0.029(2) 0.009(2) 0.018(2) 0.016(2) C5 0.046(3) 0.042(3) 0.028(2) 0.0070(19) 0.0098(19) 0.003(2) C8 0.046(3) 0.042(3) 0.032(2) 0.007(2) 0.014(2) 0.006(2) C2EA 0.047(3) 0.080(4) 0.042(3) 0.021(3) 0.010(2) 0.015(3) C6DA 0.052(3) 0.088(4) 0.055(3) 0.046(3) 0.005(2) 0.003(3) C30 0.070(4) 0.077(4) 0.039(3) 0.027(3) -0.001(2) 0.000(3) C1 0.045(3) 0.046(3) 0.030(2) 0.013(2) 0.004(2) 0.013(2) C0AA 0.045(3) 0.052(3) 0.036(2) 0.013(2) 0.002(2) 0.005(2) C1AA 0.057(3) 0.051(3) 0.036(2) 0.018(2) 0.013(2) 0.021(2) C4 0.089(4) 0.056(3) 0.049(3) 0.029(3) -0.002(3) -0.003(3) C2AA 0.070(4) 0.064(4) 0.074(4) 0.018(3) 0.051(3) 0.011(3) C6 0.051(3) 0.050(3) 0.042(3) 0.016(2) 0.011(2) 0.013(2) C7 0.051(3) 0.059(3) 0.035(2) 0.012(2) 0.009(2) 0.013(2) C4AA 0.054(4) 0.086(4) 0.075(4) 0.049(3) 0.005(3) 0.024(3) C3AA 0.040(3) 0.084(4) 0.064(3) 0.034(3) 0.009(3) 0.018(3) C10 0.059(3) 0.063(3) 0.045(3) 0.023(3) 0.012(2) 0.017(3) C8BA 0.066(4) 0.056(3) 0.058(3) 0.019(3) 0.028(3) 0.020(3) C13 0.073(4) 0.051(3) 0.037(3) 0.012(2) 0.002(3) 0.021(3) C14 0.044(3) 0.057(3) 0.035(2) 0.019(2) 0.014(2) 0.016(2) C18 0.052(3) 0.049(3) 0.039(3) 0.005(2) 0.000(2) 0.004(3) C23 0.127(6) 0.065(4) 0.062(4) 0.013(3) -0.016(4) 0.039(4) C28 0.064(4) 0.066(4) 0.046(3) 0.005(3) 0.006(3) 0.017(3) C5AA 0.070(4) 0.075(4) 0.061(4) 0.013(3) 0.035(3) 0.022(3) C0BA 0.085(4) 0.054(3) 0.041(3) 0.012(3) 0.018(3) 0.002(3) C6BA 0.058(3) 0.073(4) 0.044(3) 0.017(3) 0.005(3) 0.012(3) N1BA 0.128(5) 0.057(3) 0.053(3) 0.012(2) 0.043(3) 0.002(3) C9AA 0.076(4) 0.047(3) 0.032(2) 0.012(2) 0.016(2) 0.008(3) C7AA 0.075(4) 0.053(3) 0.071(4) 0.002(3) 0.009(3) 0.014(3) C3BA 0.080(4) 0.056(3) 0.034(3) 0.021(2) 0.006(3) 0.002(3) C5BA 0.101(5) 0.081(5) 0.069(4) 0.026(4) 0.024(4) 0.037(4) C4BA 0.056(3) 0.055(3) 0.037(2) 0.024(2) 0.010(2) 0.018(2) C11 0.098(5) 0.065(4) 0.072(4) 0.023(3) 0.035(4) 0.009(4) N12 0.082(4) 0.073(4) 0.106(4) 0.029(3) 0.060(4) 0.014(3) C6AA 0.073(4) 0.042(3) 0.080(4) 0.017(3) 0.007(3) 0.013(3) C8AA 0.087(5) 0.096(5) 0.062(4) 0.013(4) 0.032(4) -0.011(4) C7BA 0.071(4) 0.090(5) 0.088(5) 0.052(4) 0.011(4) 0.013(4) C19 0.095(5) 0.136(6) 0.058(4) 0.029(4) 0.029(4) 0.042(5) C25 0.092(5) 0.096(5) 0.108(6) 0.044(5) 0.045(4) 0.035(4) C26 0.063(4) 0.078(4) 0.092(5) 0.048(4) 0.001(4) 0.008(3) C27 0.077(4) 0.083(4) 0.066(4) 0.033(3) 0.024(3) 0.032(4) C0FA 0.142(6) 0.072(4) 0.062(4) 0.022(3) 0.057(4) 0.013(4) C29 0.082(4) 0.067(4) 0.051(3) 0.014(3) 0.012(3) 0.021(3) C2BA 0.087(5) 0.101(5) 0.114(6) 0.038(5) 0.066(4) 0.020(4) C4CA 0.124(6) 0.078(5) 0.083(5) 0.025(4) 0.066(4) 0.018(4) C3CA 0.106(5) 0.082(4) 0.078(4) 0.042(4) 0.054(4) 0.046(4) C0CA 0.061(4) 0.162(7) 0.053(4) 0.036(4) 0.031(3) 0.023(4) C1CA 0.066(4) 0.145(6) 0.048(3) 0.053(4) 0.012(3) 0.001(4) C9BA 0.072(4) 0.166(8) 0.051(4) 0.021(4) 0.026(3) 0.051(5) C2CA 0.113(6) 0.101(5) 0.079(4) 0.051(4) 0.059(4) 0.047(4) C20 0.118(6) 0.133(7) 0.086(6) -0.025(5) 0.006(5) 0.076(6) C6CA 0.141(7) 0.092(5) 0.091(5) 0.042(4) 0.061(5) 0.009(5) C5CA 0.144(7) 0.105(6) 0.067(4) 0.030(4) 0.054(5) 0.022(5) C7CA 0.127(6) 0.075(5) 0.093(5) 0.030(4) 0.053(5) 0.019(4) C1DA 0.079(4) 0.098(5) 0.077(4) 0.049(4) 0.032(4) 0.024(4) C9CA 0.139(7) 0.117(7) 0.093(6) 0.027(5) 0.052(6) 0.034(6) N0DA 0.187(8) 0.085(5) 0.103(5) 0.033(4) 0.064(5) -0.010(5) C8CA 0.145(6) 0.069(4) 0.085(5) 0.031(4) 0.055(5) 0.017(4) C4DA 0.093(5) 0.073(4) 0.059(4) 0.023(3) 0.034(3) 0.011(4) C3DA 0.082(5) 0.098(5) 0.068(4) 0.046(4) 0.017(3) -0.011(4) C9DA 0.090(5) 0.083(5) 0.055(4) 0.024(3) 0.023(3) -0.007(4) C5DA 0.096(5) 0.102(5) 0.095(5) 0.013(5) 0.057(5) 0.020(4) C7DA 0.123(6) 0.092(5) 0.073(5) 0.017(4) 0.030(5) 0.035(5) C2DA 0.175(8) 0.121(6) 0.096(5) 0.062(5) 0.075(6) 0.053(6) C8DA 0.115(6) 0.108(5) 0.108(5) 0.051(5) 0.065(5) 0.060(5) C0EA 0.069(4) 0.080(4) 0.066(4) 0.002(3) 0.026(3) 0.021(3) C1EA 0.135(7) 0.104(6) 0.096(6) -0.005(5) -0.006(6) 0.064(6) C3EA 0.162(8) 0.109(7) 0.134(8) 0.019(6) 0.058(7) 0.029(7) C7EA 0.143(8) 0.154(8) 0.103(6) 0.038(6) 0.070(6) 0.047(7) C9EA 0.145(7) 0.115(6) 0.134(7) 0.051(6) 0.075(6) 0.070(6) C5EA 0.203(10) 0.153(8) 0.106(6) 0.068(6) 0.084(7) 0.056(8) C8EA 0.150(8) 0.127(7) 0.136(8) 0.032(6) 0.080(7) 0.053(6) C6EA 0.193(9) 0.168(8) 0.098(6) 0.061(6) 0.092(6) 0.045(8) C4EA 0.203(9) 0.148(8) 0.100(6) 0.063(6) 0.079(7) 0.064(7) C43 0.117(7) 0.180(9) 0.141(8) 0.039(6) 0.063(6) 0.008(7) C47 0.110(7) 0.153(8) 0.120(7) 0.051(6) 0.036(6) 0.014(6) O0AA 0.083(3) 0.071(3) 0.062(3) 0.022(2) 0.014(3) 0.010(3) C0DA 0.106(6) 0.118(7) 0.081(5) 0.058(5) 0.044(5) 0.052(5) O4 0.096(5) 0.094(5) 0.199(9) 0.060(5) -0.051(5) -0.001(4) C1FA 0.112(8) 0.115(8) 0.114(8) 0.052(7) 0.034(6) -0.006(6) O2AA 0.117(5) 0.097(4) 0.078(4) 0.027(3) 0.004(4) 0.021(4) C2FA 0.109(7) 0.046(4) 0.108(7) -0.006(4) 0.020(6) 0.007(4) C3FA 0.206(10) 0.095(6) 0.122(7) 0.020(5) 0.095(7) -0.007(7) C4FA 0.200(10) 0.116(7) 0.118(7) 0.018(6) 0.093(7) -0.015(7) C36 0.202(9) 0.089(6) 0.123(7) 0.037(5) 0.093(7) -0.011(6) C40 0.177(9) 0.112(7) 0.129(8) 0.016(6) 0.079(7) 0.014(7) O4AA 0.105(5) 0.089(4) 0.127(6) 0.046(4) -0.002(4) 0.008(4) C5FA 0.116(7) 0.080(5) 0.091(6) 0.053(5) 0.018(5) 0.019(5) C7FA 0.115(7) 0.207(10) 0.117(7) 0.019(7) 0.089(6) -0.019(7) C6FA 0.142(8) 0.173(9) 0.113(7) 0.035(7) 0.073(6) -0.009(7) C37 0.164(9) 0.212(11) 0.136(8) 0.020(8) 0.064(8) 0.045(9) C99 0.147(9) 0.219(11) 0.143(9) 0.004(9) 0.071(8) 0.014(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 C1BA N00B C018 119.6(4) . . ? C1 N00B C018 117.0(4) . . ? C1 N00B C1BA 121.8(4) . . ? N00Q C00C C013 117.8(5) . . ? O3AA C00C N00Q 120.7(6) . . ? O3AA C00C C013 121.3(5) . . ? C01Y N00H C03H 119.5(5) . . ? C6BA N00H C01Y 120.1(6) . . ? C6BA N00H C03H 118.2(6) . . ? C014 N00K C017 118.0(5) . . ? C014 N00K C0AA 121.3(5) . . ? C0AA N00K C017 119.3(5) . . ? C032 N00L C03D 118.9(5) . . ? C13 N00L C032 122.6(5) . . ? C13 N00L C03D 117.0(5) . . ? C016 N00O C04Y 119.7(4) . . ? C14 N00O C016 122.2(5) . . ? C14 N00O C04Y 117.2(5) . . ? C00C N00Q C01D 122.2(5) . . ? C00C N00Q C056 118.6(5) . . ? C01D N00Q C056 117.4(5) . . ? C03E N00R C5 124.3(5) . . ? C03E N00R C4 114.3(5) . . ? C5 N00R C4 119.4(5) . . ? C01N N00S C28 120.9(5) . . ? C02U N00S C01N 119.2(6) . . ? C02U N00S C28 118.8(6) . . ? C02R C00U C01X 118.2(5) . . ? C00Z C00W C013 117.9(5) . . ? C00Z C00W C02J 125.1(5) . . ? C013 C00W C02J 116.9(5) . . ? C019 C00X C01R 121.3(6) . . ? C019 C00X C17 117.8(5) . . ? C01R C00X C17 120.7(5) . . ? C035 N00Y C04L 120.5(5) . . ? C3BA N00Y C035 123.2(5) . . ? C3BA N00Y C04L 114.5(5) . . ? C01F C00Z C00W 121.3(5) . . ? C013 C012 C3 121.7(5) . . ? C00W C013 C00C 121.8(5) . . ? C012 C013 C00C 118.3(5) . . ? C012 C013 C00W 119.9(5) . . ? O009 C014 N00K 120.5(6) . . ? O009 C014 C01O 120.8(5) . . ? N00K C014 C01O 118.7(5) . . ? C01B C016 N00O 120.4(5) . . ? C01B C016 C024 119.4(5) . . ? C024 C016 N00O 120.2(5) . . ? N00K C017 C9DA 113.3(6) . . ? N00B C018 C03T 112.5(5) . . ? C00X C019 C9 120.6(5) . . ? C016 C01B C1AA 119.9(5) . . ? C02J C01D N00Q 119.3(5) . . ? C7 C01D N00Q 120.7(5) . . ? C7 C01D C02J 120.0(5) . . ? O02S C01E C02Q 120.4(6) . . ? O02S C01E N1BA 120.5(7) . . ? N1BA C01E C02Q 119.0(6) . . ? C00Z C01F C03E 117.5(5) . . ? C00Z C01F C3 122.1(5) . . ? C3 C01F C03E 120.2(5) . . ? C03F C01G C4BA 118.0(5) . . ? C03I C01G C03F 118.2(5) . . ? C03I C01G C4BA 123.6(5) . . ? C02K C01H C01N 120.7(5) . . ? C01R C01J C01K 120.5(5) . . ? C01J C01K C24 117.6(5) . . ? C9 C01K C01J 120.9(6) . . ? C9 C01K C24 121.5(5) . . ? C03I C01L C01M 118.0(6) . . ? C03X C01L C01M 122.1(5) . . ? C03X C01L C03I 119.4(7) . . ? O00J C01M C01L 119.0(6) . . ? O00J C01M N06H 123.7(7) . . ? N06H C01M C01L 117.0(6) . . ? N00S C01N C01H 119.3(5) . . ? N00S C01N C031 122.8(5) . . ? C01H C01N C031 117.6(5) . . ? C02O C01O C014 118.9(5) . . ? C03C C01O C014 121.4(5) . . ? C03C C01O C02O 119.7(6) . . ? C02R C01Q C3BA 121.5(5) . . ? C02V C01Q C02R 121.0(5) . . ? C02V C01Q C3BA 117.0(5) . . ? C00X C01R C02N 118.8(5) . . ? C01J C01R C00X 117.9(5) . . ? C01J C01R C02N 123.2(5) . . ? C020 C01S C03B 123.9(5) . . ? C020 C01S C1BA 118.4(4) . . ? C1BA C01S C03B 117.4(5) . . ? C01X C01U C024 118.5(5) . . ? C01X C01U C02V 120.1(5) . . ? C02V C01U C024 121.1(5) . . ? C02F C01V C4AA 116.3(6) . . ? C6DA C01V C02F 121.5(7) . . ? C6DA C01V C4AA 122.2(6) . . ? C5 C01W C3 118.5(5) . . ? C5 C01W C8 118.2(5) . . ? C8 C01W C3 122.9(5) . . ? C00U C01X C14 116.7(5) . . ? C01U C01X C00U 121.3(5) . . ? C01U C01X C14 122.0(5) . . ? N00H C01Y C02X 120.2(5) . . ? C4BA C01Y N00H 121.6(5) . . ? C4BA C01Y C02X 118.3(5) . . ? C028 C01Z N02Y 120.5(5) . . ? C028 C01Z C16 119.1(5) . . ? C16 C01Z N02Y 120.4(6) . . ? C01S C020 C5 119.9(5) . . ? C026 C021 C02K 118.1(5) . . ? C033 C021 C026 117.7(5) . . ? C033 C021 C02K 123.8(5) . . ? C016 C024 C01U 118.0(5) . . ? C02I C024 C016 118.5(5) . . ? C02I C024 C01U 123.3(6) . . ? C02I C025 N038 122.8(6) . . ? C02I C025 C1AA 118.5(5) . . ? C1AA C025 N038 118.6(5) . . ? C021 C026 C13 120.1(5) . . ? C02H C026 C021 122.2(5) . . ? C02H C026 C13 117.6(5) . . ? C02O C027 C0AA 119.2(5) . . ? C7 C027 C02O 122.5(6) . . ? C7 C027 C0AA 118.1(5) . . ? C01Z C028 C02L 119.3(5) . . ? C02C C028 C01Z 118.8(5) . . ? C02C C028 C02L 121.8(6) . . ? C031 C029 C032 118.5(5) . . ? C028 C02C C02T 120.4(6) . . ? C049 C02E Br02 121.2(6) . . ? C2EA C02E Br02 121.1(5) . . ? C2EA C02E C049 117.5(7) . . ? C02L C02F C01V 120.0(6) . . ? C026 C02H C03B 120.9(5) . . ? C024 C02I C025 122.4(6) . . ? C01D C02J C00W 119.9(5) . . ? C01D C02J C6 116.6(5) . . ? C6 C02J C00W 123.3(6) . . ? C01H C02K C021 122.1(5) . . ? C032 C02K C01H 118.7(5) . . ? C032 C02K C021 119.1(5) . . ? C02F C02L C028 122.7(6) . . ? C02F C02L C03Q 119.1(5) . . ? C03Q C02L C028 117.9(6) . . ? C02T C02N C01R 117.3(5) . . ? C16 C02N C01R 124.0(5) . . ? C16 C02N C02T 118.6(5) . . ? C027 C02O C01O 118.2(5) . . ? C18 C02O C01O 117.3(5) . . ? C18 C02O C027 124.1(5) . . ? C04D N02P C04O 121.7(6) . . ? C04D N02P C065 117.5(7) . . ? C04O N02P C065 118.2(6) . . ? C0BA C02Q C01E 116.6(5) . . ? C9AA C02Q C01E 123.5(6) . . ? C9AA C02Q C0BA 119.6(6) . . ? C00U C02R C01Q 120.9(5) . . ? C00U C02R C039 121.9(5) . . ? C01Q C02R C039 116.9(5) . . ? C02N C02T C02C 118.6(5) . . ? N047 C02T C02C 120.2(6) . . ? N047 C02T C02N 121.2(5) . . ? N00S C02U C052 116.1(6) . . ? O00V C02U N00S 120.2(7) . . ? O00V C02U C052 123.7(6) . . ? C01Q C02V C01U 118.5(6) . . ? C4AA N02W C05K 117.3(7) . . ? C4AA N02W C3AA 122.4(7) . . ? C3AA N02W C05K 119.7(6) . . ? C039 C02X C01Y 120.3(6) . . ? C01Z N02Y C29 118.5(5) . . ? C04V N02Y C01Z 120.6(5) . . ? C04V N02Y C29 117.0(5) . . ? C01N C031 C036 115.0(5) . . ? C029 C031 C01N 118.9(5) . . ? C029 C031 C036 126.0(6) . . ? N00L C032 C029 117.7(5) . . ? C02K C032 N00L 121.1(5) . . ? C02K C032 C029 121.1(5) . . ? C021 C033 C034 121.2(5) . . ? C033 C034 C1 118.2(5) . . ? C03B C034 C033 119.5(5) . . ? C03B C034 C1 122.2(4) . . ? N00Y C035 C048 119.3(6) . . ? C039 C035 N00Y 120.6(5) . . ? C039 C035 C048 120.0(6) . . ? C052 C036 C031 118.4(6) . . ? C052 C036 C9AA 121.1(5) . . ? C9AA C036 C031 120.4(6) . . ? C025 N038 C23 116.2(6) . . ? C24 N038 C025 123.6(6) . . ? C24 N038 C23 117.6(6) . . ? C02X C039 C02R 123.5(5) . . ? C02X C039 C035 118.5(5) . . ? C035 C039 C02R 118.0(5) . . ? C02H C03B C01S 122.5(5) . . ? C02H C03B C034 118.3(5) . . ? C034 C03B C01S 118.8(5) . . ? C03R C03C C01O 121.6(6) . . ? N00L C03D C03W 113.9(6) . . ? O00G C03E N00R 122.9(6) . . ? O00G C03E C01F 122.2(5) . . ? N00R C03E C01F 114.9(5) . . ? C01G C03F C6BA 120.0(5) . . ? C03N C03F C01G 118.9(6) . . ? C03N C03F C6BA 120.9(6) . . ? N00H C03H C04K 115.1(6) . . ? C01L C03I C01G 120.4(6) . . ? C27 C03J C04K 116.9(6) . . ? C03R C03K C04D 124.5(6) . . ? C18 C03K C03R 118.3(6) . . ? C18 C03K C04D 117.2(6) . . ? C03X C03N C03F 121.4(6) . . ? C02L C03Q C04V 120.6(5) . . ? C30 C03Q C02L 121.4(7) . . ? C30 C03Q C04V 117.9(6) . . ? C03C C03R C03K 119.9(5) . . ? C04P C03S Br04 119.4(5) . . ? C04P C03S C3AA 119.0(6) . . ? C3AA C03S Br04 121.6(6) . . ? C018 C03T C03Y 116.4(6) . . ? C7AA C03V C04F 112.2(7) . . ? C03D C03W C11 116.4(6) . . ? C03N C03X C01L 121.7(5) . . ? C04G C03Y C03T 114.1(6) . . ? C054 C044 C064 107.4(8) . . ? C02T N047 C22 120.3(5) . . ? C17 N047 C02T 123.5(5) . . ? C17 N047 C22 113.6(5) . . ? C4BA C048 C035 119.2(6) . . ? C02E C049 N053 118.8(7) . . ? C04J C049 C02E 119.7(7) . . ? C04J C049 N053 121.3(7) . . ? O01P C04D N02P 119.9(7) . . ? O01P C04D C03K 120.3(6) . . ? N02P C04D C03K 119.7(6) . . ? C8AA C04F C03V 115.0(7) . . ? C03Y C04G C05J 110.4(6) . . ? C049 C04J C055 120.5(7) . . ? C03J C04K C03H 119.4(6) . . ? N00Y C04L C04S 108.1(6) . . ? N02P C04O C055 119.0(7) . . ? C2EA C04O N02P 124.2(6) . . ? C2EA C04O C055 116.1(7) . . ? C03S C04P C2AA 122.2(6) . . ? C4DA C04R C5AA 112.2(6) . . ? C05E C04S C04L 119.8(7) . . ? C2CA C04T Br07 114.2(8) . . ? C8DA C04T Br07 117.3(8) . . ? C8DA C04T C2CA 127.4(10) . . ? C0BA C04U C052 119.5(6) . . ? O00F C04V N02Y 119.0(7) . . ? O00F C04V C03Q 123.7(6) . . ? N02Y C04V C03Q 117.3(5) . . ? N00O C04Y C1CA 111.6(6) . . ? C036 C052 C02U 124.5(6) . . ? C036 C052 C04U 119.9(7) . . ? C04U C052 C02U 115.6(6) . . ? C049 N053 C06I 118.6(8) . . ? C044 C054 C5DA 114.8(8) . . ? C04J C055 Br03 117.4(5) . . ? C04J C055 C04O 121.6(7) . . ? C04O C055 Br03 121.0(6) . . ? N00Q C056 C6AA 111.8(6) . . ? C8DA N058 C9EA 116.0(10) . . ? C6EA C05B C7EA 114.6(12) . . ? C04S C05E C5BA 120.9(8) . . ? C3DA C05J C04G 112.0(7) . . ? C25 C05K N02W 116.4(7) . . ? C19 C05N C1DA 117.6(7) . . ? C05P C05O Br05 118.6(8) . . ? C05P C05O C3CA 124.4(11) . . ? C3CA C05O Br05 116.9(8) . . ? C05O C05P C8DA 119.8(10) . . ? C29 C05U C19 113.1(7) . . ? C3EA C05W C9CA 117.4(15) . . ? C4 C060 C3DA 119.3(7) . . ? C044 C064 C7DA 117.7(7) . . ? N02P C065 C47 120.4(9) . . ? C9CA C06D N1BA 113.2(8) . . ? C9BA C06E C20 117.5(9) . . ? C01M N06H C3CA 121.5(6) . . ? C01M N06H C2DA 115.1(7) . . ? C3CA N06H C2DA 120.2(7) . . ? N053 C06I C43 114.3(10) . . ? C019 C9 C01K 118.7(5) . . ? C019 C9 C1AA 122.7(5) . . ? C01K C9 C1AA 118.6(5) . . ? C02N C16 C01Z 119.3(5) . . ? O00N C17 C00X 122.2(5) . . ? O00N C17 N047 122.6(6) . . ? N047 C17 C00X 115.3(5) . . ? C26 C22 N047 114.1(6) . . ? O00M C24 C01K 122.4(6) . . ? O00M C24 N038 122.0(6) . . ? N038 C24 C01K 115.6(5) . . ? N00B C1BA C01S 120.7(5) . . ? C8 C1BA N00B 121.0(5) . . ? C8 C1BA C01S 118.3(5) . . ? C012 C3 C01W 122.5(5) . . ? C01F C3 C012 117.0(5) . . ? C01F C3 C01W 120.3(5) . . ? C01W C5 N00R 119.8(4) . . ? C01W C5 C020 120.0(5) . . ? C020 C5 N00R 120.1(5) . . ? C1BA C8 C01W 121.4(5) . . ? C04O C2EA C02E 124.0(6) . . ? C01V C6DA C30 121.0(6) . . ? C03Q C30 C6DA 117.0(6) . . ? O00A C1 N00B 120.4(5) . . ? O00A C1 C034 122.5(5) . . ? N00B C1 C034 117.1(5) . . ? N00K C0AA C027 120.2(5) . . ? C6 C0AA N00K 122.6(6) . . ? C6 C0AA C027 117.2(5) . . ? C01B C1AA C9 122.0(5) . . ? C025 C1AA C01B 117.6(5) . . ? C025 C1AA C9 120.3(5) . . ? N00R C4 C060 114.5(7) . . ? C04P C2AA C8BA 118.5(7) . . ? C04P C2AA N12 119.3(7) . . ? C8BA C2AA N12 122.2(8) . . ? C0AA C6 C02J 122.5(6) . . ? C01D C7 C027 120.3(6) . . ? O015 C4AA C01V 118.5(7) . . ? O015 C4AA N02W 121.8(8) . . ? N02W C4AA C01V 119.6(7) . . ? C03S C3AA N02W 120.7(6) . . ? C10 C3AA N02W 118.9(6) . . ? C10 C3AA C03S 120.0(7) . . ? C3AA C10 C8BA 119.4(6) . . ? C2AA C8BA Br1 121.5(6) . . ? C2AA C8BA C10 119.3(6) . . ? C10 C8BA Br1 118.8(5) . . ? O00E C13 N00L 124.4(6) . . ? O00E C13 C026 120.3(5) . . ? N00L C13 C026 115.0(5) . . ? O00D C14 N00O 120.3(5) . . ? O00D C14 C01X 122.8(5) . . ? N00O C14 C01X 116.9(5) . . ? C02O C18 C03K 123.1(6) . . ? N038 C23 C1EA 114.8(9) . . ? N00S C28 C0EA 114.8(6) . . ? C0EA C5AA C04R 118.7(6) . . ? C04U C0BA C02Q 119.6(6) . . ? N00H C6BA C03F 118.7(6) . . ? O01I C6BA N00H 119.6(7) . . ? O01I C6BA C03F 121.6(6) . . ? C01E N1BA C06D 120.9(6) . . ? C01E N1BA C0FA 121.4(6) . . ? C0FA N1BA C06D 116.5(7) . . ? C02Q C9AA C036 120.2(6) . . ? C03V C7AA C6AA 112.9(6) . . ? N00Y C3BA C01Q 115.3(5) . . ? O023 C3BA N00Y 123.4(6) . . ? O023 C3BA C01Q 121.3(5) . . ? C05E C5BA C27 114.6(8) . . ? C01Y C4BA C01G 118.3(5) . . ? C01Y C4BA C048 118.7(5) . . ? C048 C4BA C01G 122.9(5) . . ? C4DA C11 C03W 117.1(7) . . ? C2AA N12 C2BA 119.4(8) . . ? C7AA C6AA C056 116.4(6) . . ? C9DA C8AA C04F 115.1(7) . . ? C26 C7BA C1DA 119.2(7) . . ? C05U C19 C05N 119.2(8) . . ? C05K C25 C7DA 115.8(9) . . ? C7BA C26 C22 118.9(7) . . ? C03J C27 C5BA 110.3(7) . . ? C4CA C0FA N1BA 118.9(9) . . ? C4CA C0FA C5CA 116.6(9) . . ? C5CA C0FA N1BA 123.8(9) . . ? C05U C29 N02Y 121.2(8) . . ? N12 C2BA C5DA 112.2(9) . . ? C0FA C4CA C7CA 119.0(10) . . ? C05O C3CA N06H 123.6(9) . . ? C05O C3CA C2CA 115.1(8) . . ? N06H C3CA C2CA 119.7(8) . . ? C1CA C0CA C9BA 117.7(7) . . ? C0CA C1CA C04Y 118.2(7) . . ? C06E C9BA C0CA 116.7(8) . . ? C04T C2CA C3CA 118.7(9) . . ? C1EA C20 C06E 118.8(11) . . ? C5CA C6CA C8CA 122.7(11) . . ? C0FA C5CA Br06 115.8(8) . . ? C6CA C5CA Br06 120.7(9) . . ? C6CA C5CA C0FA 122.4(12) . . ? C4CA C7CA Br08 117.4(8) . . ? C8CA C7CA Br08 120.1(8) . . ? C8CA C7CA C4CA 122.2(10) . . ? C7BA C1DA C05N 115.3(7) . . ? C06D C9CA C05W 123.1(12) . . ? C8CA N0DA C36 119.0(9) . . ? C6CA C8CA C7CA 116.0(9) . . ? N0DA C8CA C6CA 119.1(10) . . ? N0DA C8CA C7CA 124.8(11) . . ? C11 C4DA C04R 116.3(6) . . ? C060 C3DA C05J 117.0(7) . . ? C8AA C9DA C017 117.0(7) . . ? C2BA C5DA C054 118.8(8) . . ? C25 C7DA C064 109.8(9) . . ? C4EA C2DA N06H 116.6(10) . . ? C04T C8DA N058 124.9(12) . . ? C04T C8DA C05P 112.3(9) . . ? N058 C8DA C05P 122.5(10) . . ? C5AA C0EA C28 117.3(6) . . ? C20 C1EA C23 118.9(10) . . ? C05W C3EA C40 110.4(16) . . ? C05B C7EA C8EA 119.0(13) . . ? C8EA C9EA N058 113.3(10) . . ? C6EA C5EA C4EA 122.3(13) . . ? C9EA C8EA C7EA 116.6(13) . . ? C05B C6EA C5EA 119.5(13) . . ? C2DA C4EA C5EA 132.6(12) . . ? C06I C43 C7FA 118.9(11) . . ? C6FA C47 C065 113.6(10) . . ? C4FA C3FA C36 117.5(13) . . ? C40 C4FA C3FA 111.3(13) . . ? N0DA C36 C3FA 113.3(11) . . ? C4FA C40 C3EA 112.0(12) . . ? C99 C7FA C43 120.5(13) . . ? C37 C6FA C47 133.9(12) . . ? C6FA C37 C99 141.2(14) . . ? C7FA C99 C37 118.4(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 Br02 C02E 1.859(8) . ? Br03 C055 1.889(7) . ? Br04 C03S 1.860(7) . ? Br05 C05O 1.915(12) . ? Br06 C5CA 1.932(12) . ? Br07 C04T 1.926(11) . ? Br08 C7CA 1.902(12) . ? O009 C014 1.215(7) . ? O00A C1 1.247(7) . ? N00B C018 1.489(7) . ? N00B C1BA 1.417(7) . ? N00B C1 1.377(6) . ? C00C N00Q 1.341(8) . ? C00C C013 1.464(9) . ? C00C O3AA 1.227(8) . ? O00D C14 1.236(7) . ? O00E C13 1.212(8) . ? O00F C04V 1.231(7) . ? O00G C03E 1.201(7) . ? N00H C01Y 1.398(8) . ? N00H C03H 1.435(9) . ? N00H C6BA 1.376(8) . ? O00J C01M 1.220(8) . ? N00K C014 1.396(8) . ? N00K C017 1.455(9) . ? N00K C0AA 1.402(7) . ? N00L C032 1.413(8) . ? N00L C03D 1.486(8) . ? N00L C13 1.366(7) . ? O00M C24 1.193(8) . ? O00N C17 1.201(8) . ? N00O C016 1.437(8) . ? N00O C04Y 1.483(8) . ? N00O C14 1.352(7) . ? N00Q C01D 1.432(7) . ? N00Q C056 1.459(8) . ? N00R C03E 1.387(7) . ? N00R C5 1.409(7) . ? N00R C4 1.466(9) . ? N00S C01N 1.405(8) . ? N00S C02U 1.403(8) . ? N00S C28 1.418(9) . ? C00U C01X 1.409(7) . ? C00U C02R 1.369(8) . ? O00V C02U 1.222(9) . ? C00W C00Z 1.397(9) . ? C00W C013 1.424(8) . ? C00W C02J 1.439(8) . ? C00X C019 1.374(7) . ? C00X C01R 1.417(8) . ? C00X C17 1.501(9) . ? N00Y C035 1.394(8) . ? N00Y C04L 1.519(9) . ? N00Y C3BA 1.379(7) . ? C00Z C01F 1.378(8) . ? C012 C013 1.401(7) . ? C012 C3 1.407(8) . ? C014 C01O 1.475(10) . ? O015 C4AA 1.252(10) . ? C016 C01B 1.368(7) . ? C016 C024 1.403(9) . ? C017 C9DA 1.517(13) . ? C018 C03T 1.506(10) . ? C019 C9 1.388(8) . ? C01B C1AA 1.443(9) . ? C01D C02J 1.406(9) . ? C01D C7 1.393(8) . ? C01E C02Q 1.492(10) . ? C01E O02S 1.228(8) . ? C01E N1BA 1.340(10) . ? C01F C03E 1.497(9) . ? C01F C3 1.403(8) . ? C01G C03F 1.407(8) . ? C01G C03I 1.400(9) . ? C01G C4BA 1.457(8) . ? C01H C01N 1.411(7) . ? C01H C02K 1.388(9) . ? O01I C6BA 1.259(9) . ? C01J C01K 1.407(8) . ? C01J C01R 1.376(9) . ? C01K C9 1.388(9) . ? C01K C24 1.500(10) . ? C01L C01M 1.522(11) . ? C01L C03I 1.397(8) . ? C01L C03X 1.355(10) . ? C01M N06H 1.343(10) . ? C01N C031 1.438(9) . ? C01O C02O 1.463(8) . ? C01O C03C 1.376(8) . ? O01P C04D 1.267(9) . ? C01Q C02R 1.395(9) . ? C01Q C02V 1.391(8) . ? C01Q C3BA 1.493(9) . ? C01R C02N 1.456(7) . ? C01S C020 1.390(8) . ? C01S C03B 1.448(7) . ? C01S C1BA 1.436(8) . ? C01U C01X 1.384(9) . ? C01U C024 1.469(8) . ? C01U C02V 1.395(9) . ? C01V C02F 1.403(9) . ? C01V C6DA 1.349(10) . ? C01V C4AA 1.508(11) . ? C01W C3 1.445(7) . ? C01W C5 1.391(8) . ? C01W C8 1.401(8) . ? C01X C14 1.485(8) . ? C01Y C02X 1.418(8) . ? C01Y C4BA 1.387(9) . ? C01Z C028 1.404(10) . ? C01Z N02Y 1.439(7) . ? C01Z C16 1.405(8) . ? C020 C5 1.404(7) . ? C021 C026 1.398(8) . ? C021 C02K 1.468(7) . ? C021 C033 1.377(8) . ? O023 C3BA 1.223(8) . ? C024 C02I 1.366(9) . ? C025 C02I 1.377(8) . ? C025 N038 1.413(8) . ? C025 C1AA 1.400(9) . ? C026 C02H 1.355(8) . ? C026 C13 1.547(8) . ? C027 C02O 1.436(8) . ? C027 C0AA 1.440(9) . ? C027 C7 1.394(8) . ? C028 C02C 1.361(8) . ? C028 C02L 1.459(8) . ? C029 C031 1.387(9) . ? C029 C032 1.420(7) . ? C02C C02T 1.418(8) . ? C02E C049 1.424(11) . ? C02E C2EA 1.415(11) . ? C02F C02L 1.372(10) . ? C02H C03B 1.396(8) . ? C02J C6 1.407(8) . ? C02K C032 1.354(9) . ? C02L C03Q 1.417(9) . ? C02N C02T 1.409(9) . ? C02N C16 1.396(8) . ? C02O C18 1.347(9) . ? N02P C04D 1.356(9) . ? N02P C04O 1.391(10) . ? N02P C065 1.495(11) . ? C02Q C0BA 1.412(10) . ? C02Q C9AA 1.383(8) . ? C02R C039 1.505(7) . ? C02T N047 1.387(8) . ? C02U C052 1.463(11) . ? N02W C05K 1.559(13) . ? N02W C4AA 1.325(10) . ? N02W C3AA 1.439(11) . ? C02X C039 1.363(9) . ? N02Y C04V 1.391(8) . ? N02Y C29 1.464(10) . ? C031 C036 1.473(7) . ? C033 C034 1.412(7) . ? C034 C03B 1.405(8) . ? C034 C1 1.457(8) . ? C035 C039 1.383(9) . ? C035 C048 1.399(7) . ? C036 C052 1.351(10) . ? C036 C9AA 1.397(9) . ? N038 C24 1.383(8) . ? N038 C23 1.485(11) . ? C03C C03R 1.361(10) . ? C03D C03W 1.541(11) . ? C03F C03N 1.398(8) . ? C03F C6BA 1.449(10) . ? C03H C04K 1.538(11) . ? C03J C04K 1.537(12) . ? C03J C27 1.527(12) . ? C03K C03R 1.416(9) . ? C03K C04D 1.450(10) . ? C03K C18 1.405(9) . ? C03N C03X 1.333(10) . ? C03Q C04V 1.486(11) . ? C03Q C30 1.407(9) . ? C03S C04P 1.356(11) . ? C03S C3AA 1.397(9) . ? C03T C03Y 1.560(11) . ? C03V C04F 1.615(12) . ? C03V C7AA 1.513(13) . ? C03W C11 1.558(11) . ? C03Y C04G 1.538(12) . ? C044 C054 1.468(14) . ? C044 C064 1.518(15) . ? N047 C17 1.381(8) . ? N047 C22 1.495(9) . ? C048 C4BA 1.388(9) . ? C049 C04J 1.377(11) . ? C049 N053 1.441(10) . ? C04F C8AA 1.508(14) . ? C04G C05J 1.638(12) . ? C04J C055 1.395(12) . ? C04L C04S 1.675(14) . ? C04O C055 1.427(10) . ? C04O C2EA 1.370(10) . ? C04P C2AA 1.372(12) . ? C04R C5AA 1.548(11) . ? C04R C4DA 1.542(12) . ? C04S C05E 1.434(14) . ? C04T C2CA 1.380(14) . ? C04T C8DA 1.328(15) . ? C04U C052 1.428(9) . ? C04U C0BA 1.390(11) . ? C04Y C1CA 1.501(12) . ? N053 C06I 1.484(13) . ? C054 C5DA 1.563(14) . ? C056 C6AA 1.600(12) . ? N058 C8DA 1.353(13) . ? N058 C9EA 1.553(15) . ? C05B C7EA 1.468(14) . ? C05B C6EA 1.432(15) . ? C05E C5BA 1.438(14) . ? C05J C3DA 1.533(13) . ? C05K C25 1.507(14) . ? C05N C19 1.536(16) . ? C05N C1DA 1.602(14) . ? C05O C05P 1.368(15) . ? C05O C3CA 1.378(13) . ? C05P C8DA 1.471(17) . ? C05U C19 1.449(14) . ? C05U C29 1.382(13) . ? C05W C9CA 1.51(2) . ? C05W C3EA 1.45(2) . ? C060 C4 1.493(13) . ? C060 C3DA 1.516(13) . ? C064 C7DA 1.641(17) . ? C065 C47 1.545(16) . ? C06D N1BA 1.512(11) . ? C06D C9CA 1.477(17) . ? C06E C9BA 1.527(17) . ? C06E C20 1.54(2) . ? N06H C3CA 1.426(11) . ? N06H C2DA 1.530(13) . ? C06I C43 1.507(12) . ? C9 C1AA 1.445(8) . ? C22 C26 1.492(13) . ? Br1 C8BA 1.887(7) . ? C1BA C8 1.373(8) . ? C6DA C30 1.426(12) . ? C0AA C6 1.379(8) . ? C2AA C8BA 1.392(10) . ? C2AA N12 1.420(10) . ? C3AA C10 1.376(9) . ? C10 C8BA 1.407(10) . ? C23 C1EA 1.54(2) . ? C28 C0EA 1.561(13) . ? C5AA C0EA 1.504(12) . ? N1BA C0FA 1.444(11) . ? C7AA C6AA 1.524(12) . ? C5BA C27 1.568(12) . ? C11 C4DA 1.509(12) . ? N12 C2BA 1.453(11) . ? C8AA C9DA 1.414(14) . ? C7BA C26 1.467(13) . ? C7BA C1DA 1.485(13) . ? C25 C7DA 1.549(15) . ? C0FA C4CA 1.381(15) . ? C0FA C5CA 1.425(15) . ? C2BA C5DA 1.487(14) . ? C4CA C7CA 1.427(14) . ? C3CA C2CA 1.429(14) . ? C0CA C1CA 1.497(14) . ? C0CA C9BA 1.540(17) . ? C20 C1EA 1.36(2) . ? C6CA C5CA 1.325(15) . ? C6CA C8CA 1.384(16) . ? C7CA C8CA 1.393(15) . ? N0DA C8CA 1.349(13) . ? N0DA C36 1.446(15) . ? C2DA C4EA 1.462(14) . ? C3EA C40 1.54(2) . ? C7EA C8EA 1.495(15) . ? C9EA C8EA 1.471(15) . ? C5EA C6EA 1.436(14) . ? C5EA C4EA 1.482(15) . ? C43 C7FA 1.533(18) . ? C47 C6FA 1.485(11) . ? O0AA C0DA 1.388(10) . ? O4 C1FA 1.422(15) . ? O2AA C2FA 1.354(14) . ? C3FA C4FA 1.526(13) . ? C3FA C36 1.611(19) . ? C4FA C40 1.523(19) . ? O4AA C5FA 1.372(11) . ? C7FA C99 1.440(12) . ? C6FA C37 1.479(11) . ? C37 C99 1.540(12) . ? 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 Br02 C02E C049 C04J -177.3(6) . . . . ? Br02 C02E C049 N053 7.9(10) . . . . ? Br02 C02E C2EA C04O -177.3(6) . . . . ? Br04 C03S C04P C2AA 180.0(5) . . . . ? Br04 C03S C3AA N02W 15.5(10) . . . . ? Br04 C03S C3AA C10 -172.1(5) . . . . ? Br05 C05O C05P C8DA -174.5(7) . . . . ? Br05 C05O C3CA N06H 18.7(12) . . . . ? Br05 C05O C3CA C2CA -175.9(6) . . . . ? Br07 C04T C2CA C3CA -175.8(6) . . . . ? Br07 C04T C8DA N058 -1.4(14) . . . . ? Br07 C04T C8DA C05P -175.8(7) . . . . ? Br08 C7CA C8CA C6CA -178.0(8) . . . . ? Br08 C7CA C8CA N0DA 3.9(15) . . . . ? O009 C014 C01O C02O -164.3(6) . . . . ? O009 C014 C01O C03C 15.3(9) . . . . ? N00B C018 C03T C03Y 69.8(7) . . . . ? N00B C1BA C8 C01W 164.5(5) . . . . ? C00C N00Q C01D C02J -13.4(9) . . . . ? C00C N00Q C01D C7 166.3(6) . . . . ? C00C N00Q C056 C6AA 81.1(7) . . . . ? N00H C01Y C02X C039 165.0(6) . . . . ? N00H C01Y C4BA C01G 17.1(9) . . . . ? N00H C01Y C4BA C048 -158.7(6) . . . . ? N00H C03H C04K C03J 74.2(8) . . . . ? O00J C01M N06H C3CA -164.6(8) . . . . ? O00J C01M N06H C2DA -4.7(12) . . . . ? N00K C014 C01O C02O 16.1(8) . . . . ? N00K C014 C01O C03C -164.3(5) . . . . ? N00K C017 C9DA C8AA 69.2(8) . . . . ? N00K C0AA C6 C02J 162.5(6) . . . . ? N00L C03D C03W C11 -57.9(8) . . . . ? N00O C016 C01B C1AA 163.6(5) . . . . ? N00O C016 C024 C01U 15.9(8) . . . . ? N00O C016 C024 C02I -159.7(5) . . . . ? N00O C04Y C1CA C0CA 68.0(9) . . . . ? N00Q C00C C013 C00W 8.0(9) . . . . ? N00Q C00C C013 C012 -173.5(5) . . . . ? N00Q C01D C02J C00W 15.5(9) . . . . ? N00Q C01D C02J C6 -160.5(5) . . . . ? N00Q C01D C7 C027 166.6(5) . . . . ? N00Q C056 C6AA C7AA 73.7(7) . . . . ? N00S C01N C031 C029 -155.7(6) . . . . ? N00S C01N C031 C036 21.6(9) . . . . ? N00S C02U C052 C036 15.0(10) . . . . ? N00S C02U C052 C04U -167.6(6) . . . . ? N00S C28 C0EA C5AA 75.7(7) . . . . ? C00U C01X C14 O00D 10.6(8) . . . . ? C00U C01X C14 N00O -172.3(5) . . . . ? C00U C02R C039 C02X -12.6(9) . . . . ? C00U C02R C039 C035 168.9(6) . . . . ? O00V C02U C052 C036 -164.6(7) . . . . ? O00V C02U C052 C04U 12.8(11) . . . . ? C00W C00Z C01F C03E -176.8(6) . . . . ? C00W C00Z C01F C3 -1.8(9) . . . . ? C00W C02J C6 C0AA 179.1(6) . . . . ? C00X C019 C9 C01K 3.1(8) . . . . ? C00X C019 C9 C1AA -179.0(5) . . . . ? C00X C01R C02N C02T -10.7(8) . . . . ? C00X C01R C02N C16 169.0(5) . . . . ? N00Y C035 C039 C02R 20.0(9) . . . . ? N00Y C035 C039 C02X -158.6(6) . . . . ? N00Y C035 C048 C4BA 165.1(6) . . . . ? N00Y C04L C04S C05E -57.2(9) . . . . ? C00Z C00W C013 C00C 176.0(5) . . . . ? C00Z C00W C013 C012 -2.4(8) . . . . ? C00Z C00W C02J C01D 172.0(6) . . . . ? C00Z C00W C02J C6 -12.3(10) . . . . ? C00Z C01F C03E O00G 8.8(10) . . . . ? C00Z C01F C03E N00R -173.2(6) . . . . ? C00Z C01F C3 C012 2.9(8) . . . . ? C00Z C01F C3 C01W 177.1(5) . . . . ? C013 C00C N00Q C01D 1.6(9) . . . . ? C013 C00C N00Q C056 -163.0(6) . . . . ? C013 C00W C00Z C01F 1.5(9) . . . . ? C013 C00W C02J C01D -6.1(8) . . . . ? C013 C00W C02J C6 169.6(6) . . . . ? C013 C012 C3 C01F -3.8(8) . . . . ? C013 C012 C3 C01W -177.8(5) . . . . ? C014 N00K C017 C9DA 83.7(7) . . . . ? C014 N00K C0AA C027 -9.8(9) . . . . ? C014 N00K C0AA C6 172.4(6) . . . . ? C014 C01O C02O C027 -7.1(8) . . . . ? C014 C01O C02O C18 -179.9(5) . . . . ? C014 C01O C03C C03R 179.9(5) . . . . ? C016 N00O C04Y C1CA -84.5(7) . . . . ? C016 N00O C14 O00D 176.9(5) . . . . ? C016 N00O C14 C01X -0.3(8) . . . . ? C016 C01B C1AA C025 -3.4(8) . . . . ? C016 C01B C1AA C9 179.2(5) . . . . ? C016 C024 C02I C025 -4.3(10) . . . . ? C017 N00K C014 O009 6.5(9) . . . . ? C017 N00K C014 C01O -174.0(6) . . . . ? C017 N00K C0AA C027 156.3(6) . . . . ? C017 N00K C0AA C6 -21.4(9) . . . . ? C018 N00B C1BA C01S 153.6(5) . . . . ? C018 N00B C1BA C8 -24.1(8) . . . . ? C018 N00B C1 O00A 11.9(8) . . . . ? C018 N00B C1 C034 -166.9(5) . . . . ? C018 C03T C03Y C04G -91.3(8) . . . . ? C019 C00X C01R C01J -0.1(8) . . . . ? C019 C00X C01R C02N 179.6(5) . . . . ? C019 C00X C17 O00N 9.4(10) . . . . ? C019 C00X C17 N047 -171.3(6) . . . . ? C019 C9 C1AA C01B -7.4(9) . . . . ? C019 C9 C1AA C025 175.3(6) . . . . ? C01B C016 C024 C01U -167.0(5) . . . . ? C01B C016 C024 C02I 17.5(8) . . . . ? C01D N00Q C056 C6AA -84.2(7) . . . . ? C01D C02J C6 C0AA -5.1(9) . . . . ? C01E C02Q C0BA C04U 168.9(6) . . . . ? C01E C02Q C9AA C036 -170.1(6) . . . . ? C01E N1BA C0FA C4CA 73.7(12) . . . . ? C01E N1BA C0FA C5CA -117.0(10) . . . . ? C01G C03F C03N C03X -0.8(9) . . . . ? C01G C03F C6BA N00H 16.6(9) . . . . ? C01G C03F C6BA O01I -162.7(7) . . . . ? C01H C01N C031 C029 18.5(9) . . . . ? C01H C01N C031 C036 -164.3(6) . . . . ? C01H C02K C032 N00L -154.1(6) . . . . ? C01H C02K C032 C029 21.2(10) . . . . ? C01J C01K C9 C019 -3.2(8) . . . . ? C01J C01K C9 C1AA 178.9(5) . . . . ? C01J C01K C24 O00M 3.8(11) . . . . ? C01J C01K C24 N038 -177.1(7) . . . . ? C01J C01R C02N C02T 169.0(6) . . . . ? C01J C01R C02N C16 -11.3(9) . . . . ? C01K C01J C01R C00X 0.0(8) . . . . ? C01K C01J C01R C02N -179.7(5) . . . . ? C01K C9 C1AA C01B 170.5(5) . . . . ? C01K C9 C1AA C025 -6.8(9) . . . . ? C01L C01M N06H C3CA 20.8(11) . . . . ? C01L C01M N06H C2DA -179.3(8) . . . . ? C01M C01L C03I C01G -170.9(6) . . . . ? C01M C01L C03X C03N 170.1(6) . . . . ? C01M N06H C3CA C05O -118.9(10) . . . . ? C01M N06H C3CA C2CA 76.3(11) . . . . ? C01M N06H C2DA C4EA -179.9(11) . . . . ? C01N N00S C02U O00V 177.1(7) . . . . ? C01N N00S C02U C052 -2.5(10) . . . . ? C01N N00S C28 C0EA -76.5(7) . . . . ? C01N C01H C02K C021 173.8(6) . . . . ? C01N C01H C02K C032 -10.7(10) . . . . ? C01N C031 C036 C052 -9.0(8) . . . . ? C01N C031 C036 C9AA 166.9(6) . . . . ? C01O C02O C18 C03K 1.7(9) . . . . ? C01O C03C C03R C03K -1.6(9) . . . . ? C01Q C02R C039 C02X 173.2(6) . . . . ? C01Q C02R C039 C035 -5.3(9) . . . . ? C01R C00X C019 C9 -1.5(8) . . . . ? C01R C00X C17 O00N -165.8(7) . . . . ? C01R C00X C17 N047 13.5(9) . . . . ? C01R C01J C01K C9 1.7(9) . . . . ? C01R C01J C01K C24 -175.8(6) . . . . ? C01R C02N C02T C02C -162.6(5) . . . . ? C01R C02N C02T N047 19.1(8) . . . . ? C01R C02N C16 C01Z 178.3(6) . . . . ? C01S C020 C5 N00R 166.4(5) . . . . ? C01S C020 C5 C01W -9.6(8) . . . . ? C01S C1BA C8 C01W -13.2(8) . . . . ? C01U C01X C14 O00D -167.1(6) . . . . ? C01U C01X C14 N00O 10.1(8) . . . . ? C01U C024 C02I C025 -179.6(6) . . . . ? C01V C02F C02L C028 -172.0(6) . . . . ? C01V C02F C02L C03Q 0.7(9) . . . . ? C01V C6DA C30 C03Q 3.7(10) . . . . ? C01X C00U C02R C01Q 0.4(9) . . . . ? C01X C00U C02R C039 -173.6(5) . . . . ? C01X C01U C024 C016 -6.4(8) . . . . ? C01X C01U C024 C02I 169.0(6) . . . . ? C01X C01U C02V C01Q -1.3(9) . . . . ? C01Y N00H C03H C04K -73.8(7) . . . . ? C01Y N00H C6BA O01I 172.7(7) . . . . ? C01Y N00H C6BA C03F -6.6(9) . . . . ? C01Y C02X C039 C02R 176.5(6) . . . . ? C01Y C02X C039 C035 -5.0(9) . . . . ? C01Z C028 C02C C02T -6.4(9) . . . . ? C01Z C028 C02L C02F 163.1(6) . . . . ? C01Z C028 C02L C03Q -9.7(9) . . . . ? C01Z N02Y C04V O00F 170.8(6) . . . . ? C01Z N02Y C04V C03Q -11.2(9) . . . . ? C01Z N02Y C29 C05U -81.0(8) . . . . ? C020 C01S C03B C02H -20.0(9) . . . . ? C020 C01S C03B C034 167.0(5) . . . . ? C020 C01S C1BA N00B -158.1(5) . . . . ? C020 C01S C1BA C8 19.6(8) . . . . ? C021 C026 C02H C03B 0.4(10) . . . . ? C021 C026 C13 O00E -161.5(7) . . . . ? C021 C026 C13 N00L 12.1(9) . . . . ? C021 C02K C032 N00L 21.6(9) . . . . ? C021 C02K C032 C029 -163.2(6) . . . . ? C021 C033 C034 C03B -3.1(9) . . . . ? C021 C033 C034 C1 179.4(5) . . . . ? C024 C016 C01B C1AA -13.5(8) . . . . ? C024 C01U C01X C00U 175.8(5) . . . . ? C024 C01U C01X C14 -6.6(8) . . . . ? C024 C01U C02V C01Q -174.3(6) . . . . ? C025 N038 C24 O00M -177.3(8) . . . . ? C025 N038 C24 C01K 3.6(11) . . . . ? C025 N038 C23 C1EA -77.1(9) . . . . ? C026 C021 C02K C01H 168.9(6) . . . . ? C026 C021 C02K C032 -6.6(9) . . . . ? C026 C021 C033 C034 2.7(9) . . . . ? C026 C02H C03B C01S -173.8(6) . . . . ? C026 C02H C03B C034 -0.7(9) . . . . ? C027 C02O C18 C03K -170.7(6) . . . . ? C027 C0AA C6 C02J -15.3(9) . . . . ? C028 C01Z N02Y C04V -6.6(9) . . . . ? C028 C01Z N02Y C29 150.3(7) . . . . ? C028 C01Z C16 C02N -18.1(9) . . . . ? C028 C02C C02T C02N -13.6(9) . . . . ? C028 C02C C02T N047 164.7(6) . . . . ? C028 C02L C03Q C04V -8.3(9) . . . . ? C028 C02L C03Q C30 175.0(6) . . . . ? C029 C031 C036 C052 168.0(6) . . . . ? C029 C031 C036 C9AA -16.1(9) . . . . ? C02C C028 C02L C02F -20.7(9) . . . . ? C02C C028 C02L C03Q 166.5(6) . . . . ? C02C C02T N047 C17 170.8(6) . . . . ? C02C C02T N047 C22 -28.9(9) . . . . ? C02E C049 C04J C055 -5.5(12) . . . . ? C02E C049 N053 C06I 124.7(9) . . . . ? C02F C01V C6DA C30 -1.2(10) . . . . ? C02F C01V C4AA O015 48.7(9) . . . . ? C02F C01V C4AA N02W -128.7(7) . . . . ? C02F C02L C03Q C04V 178.7(6) . . . . ? C02F C02L C03Q C30 2.0(9) . . . . ? C02H C026 C13 O00E 16.5(10) . . . . ? C02H C026 C13 N00L -170.0(6) . . . . ? C02I C025 N038 C24 167.8(8) . . . . ? C02I C025 N038 C23 -31.0(12) . . . . ? C02I C025 C1AA C01B 16.2(9) . . . . ? C02I C025 C1AA C9 -166.3(6) . . . . ? C02J C00W C00Z C01F -176.6(6) . . . . ? C02J C00W C013 C00C -5.7(8) . . . . ? C02J C00W C013 C012 175.8(5) . . . . ? C02J C01D C7 C027 -13.7(9) . . . . ? C02K C01H C01N N00S 165.5(6) . . . . ? C02K C01H C01N C031 -8.9(9) . . . . ? C02K C021 C026 C02H 172.1(6) . . . . ? C02K C021 C026 C13 -10.0(9) . . . . ? C02K C021 C033 C034 -170.3(6) . . . . ? C02L C028 C02C C02T 177.3(6) . . . . ? C02L C03Q C04V O00F -163.3(6) . . . . ? C02L C03Q C04V N02Y 18.8(9) . . . . ? C02L C03Q C30 C6DA -4.1(10) . . . . ? C02N C02T N047 C17 -10.9(10) . . . . ? C02N C02T N047 C22 149.4(6) . . . . ? C02O C01O C03C C03R -0.5(8) . . . . ? C02O C027 C0AA N00K 18.9(8) . . . . ? C02O C027 C0AA C6 -163.3(5) . . . . ? C02O C027 C7 C01D 177.5(5) . . . . ? N02P C04O C055 Br03 17.8(10) . . . . ? N02P C04O C055 C04J -163.6(7) . . . . ? N02P C04O C2EA C02E 164.9(7) . . . . ? N02P C065 C47 C6FA 65.7(15) . . . . ? C02Q C01E N1BA C06D -170.8(8) . . . . ? C02Q C01E N1BA C0FA 21.6(12) . . . . ? C02R C00U C01X C01U -2.1(8) . . . . ? C02R C00U C01X C14 -179.8(5) . . . . ? C02R C01Q C02V C01U -0.4(10) . . . . ? C02R C01Q C3BA N00Y 18.3(10) . . . . ? C02R C01Q C3BA O023 -162.2(8) . . . . ? O02S C01E C02Q C0BA -104.9(8) . . . . ? O02S C01E C02Q C9AA 68.4(9) . . . . ? O02S C01E N1BA C06D 4.6(12) . . . . ? O02S C01E N1BA C0FA -163.0(9) . . . . ? C02T C02N C16 C01Z -2.0(8) . . . . ? C02T N047 C17 O00N 173.7(7) . . . . ? C02T N047 C17 C00X -5.5(9) . . . . ? C02T N047 C22 C26 -81.5(8) . . . . ? C02U N00S C01N C01H 170.2(6) . . . . ? C02U N00S C01N C031 -15.7(10) . . . . ? C02U N00S C28 C0EA 91.2(8) . . . . ? C02V C01Q C02R C00U 0.9(9) . . . . ? C02V C01Q C02R C039 175.1(6) . . . . ? C02V C01Q C3BA N00Y -170.3(6) . . . . ? C02V C01Q C3BA O023 9.2(11) . . . . ? C02V C01U C01X C00U 2.7(9) . . . . ? C02V C01U C01X C14 -179.8(6) . . . . ? C02V C01U C024 C016 166.7(6) . . . . ? C02V C01U C024 C02I -17.9(9) . . . . ? N02W C05K C25 C7DA 70.8(11) . . . . ? N02W C3AA C10 C8BA 167.2(6) . . . . ? C02X C01Y C4BA C01G -162.5(5) . . . . ? C02X C01Y C4BA C048 21.7(8) . . . . ? N02Y C01Z C028 C02C -158.8(6) . . . . ? N02Y C01Z C028 C02L 17.5(9) . . . . ? N02Y C01Z C16 C02N 163.1(6) . . . . ? C031 C029 C032 N00L 164.1(6) . . . . ? C031 C029 C032 C02K -11.3(9) . . . . ? C031 C036 C052 C02U -8.7(10) . . . . ? C031 C036 C052 C04U 174.0(6) . . . . ? C031 C036 C9AA C02Q -175.5(6) . . . . ? C032 N00L C03D C03W -54.0(8) . . . . ? C032 N00L C13 O00E 175.7(7) . . . . ? C032 N00L C13 C026 2.4(10) . . . . ? C032 C029 C031 C01N -8.8(9) . . . . ? C032 C029 C031 C036 174.3(6) . . . . ? C033 C021 C026 C02H -1.4(9) . . . . ? C033 C021 C026 C13 176.5(6) . . . . ? C033 C021 C02K C01H -18.0(10) . . . . ? C033 C021 C02K C032 166.4(6) . . . . ? C033 C034 C03B C01S 175.4(5) . . . . ? C033 C034 C03B C02H 2.0(8) . . . . ? C033 C034 C1 O00A 9.6(9) . . . . ? C033 C034 C1 N00B -171.6(5) . . . . ? C035 N00Y C04L C04S -54.2(8) . . . . ? C035 N00Y C3BA C01Q -3.5(10) . . . . ? C035 N00Y C3BA O023 177.1(8) . . . . ? C035 C048 C4BA C01G 176.4(6) . . . . ? C035 C048 C4BA C01Y -8.0(9) . . . . ? N038 C025 C02I C024 165.5(7) . . . . ? N038 C025 C1AA C01B -162.0(6) . . . . ? N038 C025 C1AA C9 15.4(10) . . . . ? N038 C23 C1EA C20 69.4(13) . . . . ? C039 C035 C048 C4BA -12.6(10) . . . . ? C03B C01S C020 C5 179.1(5) . . . . ? C03B C01S C1BA N00B 15.0(8) . . . . ? C03B C01S C1BA C8 -167.3(5) . . . . ? C03B C034 C1 O00A -167.8(6) . . . . ? C03B C034 C1 N00B 11.0(8) . . . . ? C03C C01O C02O C027 173.3(5) . . . . ? C03C C01O C02O C18 0.5(8) . . . . ? C03D N00L C032 C029 -29.7(9) . . . . ? C03D N00L C032 C02K 145.7(6) . . . . ? C03D N00L C13 O00E 10.1(11) . . . . ? C03D N00L C13 C026 -163.2(6) . . . . ? C03D C03W C11 C4DA 88.3(9) . . . . ? C03E N00R C5 C01W -10.4(9) . . . . ? C03E N00R C5 C020 173.6(6) . . . . ? C03E N00R C4 C060 84.6(7) . . . . ? C03E C01F C3 C012 177.7(5) . . . . ? C03E C01F C3 C01W -8.1(8) . . . . ? C03F C01G C03I C01L -0.4(8) . . . . ? C03F C01G C4BA C01Y -6.7(8) . . . . ? C03F C01G C4BA C048 168.9(6) . . . . ? C03F C03N C03X C01L 1.2(10) . . . . ? C03H N00H C01Y C02X -27.8(9) . . . . ? C03H N00H C01Y C4BA 152.5(6) . . . . ? C03H N00H C6BA O01I 9.5(10) . . . . ? C03H N00H C6BA C03F -169.8(6) . . . . ? C03I C01G C03F C03N 0.4(8) . . . . ? C03I C01G C03F C6BA 174.9(6) . . . . ? C03I C01G C4BA C01Y 168.4(6) . . . . ? C03I C01G C4BA C048 -15.9(9) . . . . ? C03I C01L C01M O00J 74.8(8) . . . . ? C03I C01L C01M N06H -110.3(7) . . . . ? C03I C01L C03X C03N -1.2(10) . . . . ? C03N C03F C6BA N00H -169.1(6) . . . . ? C03N C03F C6BA O01I 11.7(10) . . . . ? C03R C03K C04D O01P -126.3(7) . . . . ? C03R C03K C04D N02P 50.3(9) . . . . ? C03R C03K C18 C02O -3.7(9) . . . . ? C03S C04P C2AA C8BA -10.2(10) . . . . ? C03S C04P C2AA N12 171.8(7) . . . . ? C03S C3AA C10 C8BA -5.3(10) . . . . ? C03T C03Y C04G C05J 158.9(6) . . . . ? C03V C04F C8AA C9DA 165.4(7) . . . . ? C03V C7AA C6AA C056 -94.1(8) . . . . ? C03W C11 C4DA C04R 54.8(10) . . . . ? C03X C01L C01M O00J -96.6(8) . . . . ? C03X C01L C01M N06H 78.2(9) . . . . ? C03X C01L C03I C01G 0.8(9) . . . . ? C03Y C04G C05J C3DA -171.2(6) . . . . ? C044 C054 C5DA C2BA 71.7(12) . . . . ? C044 C064 C7DA C25 69.1(12) . . . . ? N047 C22 C26 C7BA 66.9(8) . . . . ? C048 C035 C039 C02R -162.4(6) . . . . ? C048 C035 C039 C02X 19.0(10) . . . . ? C049 C02E C2EA C04O -1.9(10) . . . . ? C049 C04J C055 Br03 176.9(6) . . . . ? C049 C04J C055 C04O -1.7(12) . . . . ? C049 N053 C06I C43 -41.0(14) . . . . ? C04D N02P C04O C055 -132.0(7) . . . . ? C04D N02P C04O C2EA 58.4(10) . . . . ? C04D N02P C065 C47 -155.7(8) . . . . ? C04D C03K C03R C03C -176.3(6) . . . . ? C04D C03K C18 C02O 176.2(6) . . . . ? C04F C03V C7AA C6AA 158.2(7) . . . . ? C04F C8AA C9DA C017 -93.1(9) . . . . ? C04G C05J C3DA C060 161.4(7) . . . . ? C04J C049 N053 C06I -50.0(11) . . . . ? C04K C03J C27 C5BA 167.5(7) . . . . ? C04L N00Y C035 C039 148.3(7) . . . . ? C04L N00Y C035 C048 -29.4(10) . . . . ? C04L N00Y C3BA C01Q -168.3(7) . . . . ? C04L N00Y C3BA O023 12.2(12) . . . . ? C04L C04S C05E C5BA 86.4(11) . . . . ? C04O N02P C04D O01P -168.1(7) . . . . ? C04O N02P C04D C03K 15.3(9) . . . . ? C04O N02P C065 C47 6.1(11) . . . . ? C04P C03S C3AA N02W -163.7(7) . . . . ? C04P C03S C3AA C10 8.7(11) . . . . ? C04P C2AA C8BA Br1 -174.7(5) . . . . ? C04P C2AA C8BA C10 13.4(10) . . . . ? C04P C2AA N12 C2BA -50.4(10) . . . . ? C04R C5AA C0EA C28 -94.6(8) . . . . ? C04S C05E C5BA C27 56.8(12) . . . . ? C04V N02Y C29 C05U 76.7(9) . . . . ? C04V C03Q C30 C6DA 179.2(6) . . . . ? C04Y N00O C016 C01B -21.1(8) . . . . ? C04Y N00O C016 C024 156.0(6) . . . . ? C04Y N00O C14 O00D 7.9(8) . . . . ? C04Y N00O C14 C01X -169.4(5) . . . . ? C052 C036 C9AA C02Q 0.3(9) . . . . ? C052 C04U C0BA C02Q 3.0(10) . . . . ? N053 C049 C04J C055 169.1(7) . . . . ? N053 C06I C43 C7FA -48.7(17) . . . . ? C054 C044 C064 C7DA 86.8(11) . . . . ? C055 C04O C2EA C02E -4.9(10) . . . . ? C056 N00Q C01D C02J 151.4(6) . . . . ? C056 N00Q C01D C7 -29.0(8) . . . . ? N058 C9EA C8EA C7EA -51.8(17) . . . . ? C05B C7EA C8EA C9EA 174.1(12) . . . . ? C05E C5BA C27 C03J 172.5(8) . . . . ? C05K N02W C4AA O015 0.0(11) . . . . ? C05K N02W C4AA C01V 177.3(7) . . . . ? C05K N02W C3AA C03S 66.3(10) . . . . ? C05K N02W C3AA C10 -106.1(8) . . . . ? C05K C25 C7DA C064 -174.7(8) . . . . ? C05O C05P C8DA C04T -16.5(14) . . . . ? C05O C05P C8DA N058 168.9(10) . . . . ? C05O C3CA C2CA C04T -2.2(12) . . . . ? C05P C05O C3CA N06H -163.8(9) . . . . ? C05P C05O C3CA C2CA 1.7(14) . . . . ? C05W C3EA C40 C4FA 81.2(17) . . . . ? C064 C044 C054 C5DA 172.8(7) . . . . ? C065 N02P C04D O01P -7.0(10) . . . . ? C065 N02P C04D C03K 176.5(6) . . . . ? C065 N02P C04O C055 67.0(9) . . . . ? C065 N02P C04O C2EA -102.6(8) . . . . ? C065 C47 C6FA C37 176.7(18) . . . . ? C06D N1BA C0FA C4CA -94.4(10) . . . . ? C06D N1BA C0FA C5CA 74.9(13) . . . . ? C06E C20 C1EA C23 -92.7(15) . . . . ? N06H C3CA C2CA C04T 163.9(8) . . . . ? N06H C2DA C4EA C5EA 67(2) . . . . ? C06I C43 C7FA C99 -179.9(12) . . . . ? C9 C01K C24 O00M -173.7(8) . . . . ? C9 C01K C24 N038 5.4(10) . . . . ? C16 C01Z C028 C02C 22.4(9) . . . . ? C16 C01Z C028 C02L -161.2(6) . . . . ? C16 C01Z N02Y C04V 172.1(6) . . . . ? C16 C01Z N02Y C29 -31.0(9) . . . . ? C16 C02N C02T C02C 17.7(8) . . . . ? C16 C02N C02T N047 -160.6(6) . . . . ? C17 C00X C019 C9 -176.6(5) . . . . ? C17 C00X C01R C01J 174.9(5) . . . . ? C17 C00X C01R C02N -5.3(8) . . . . ? C17 N047 C22 C26 80.6(7) . . . . ? C22 N047 C17 O00N 12.3(10) . . . . ? C22 N047 C17 C00X -167.0(6) . . . . ? C24 C01K C9 C019 174.2(6) . . . . ? C24 C01K C9 C1AA -3.8(9) . . . . ? C24 N038 C23 C1EA 85.2(10) . . . . ? O3AA C00C N00Q C01D 176.6(6) . . . . ? O3AA C00C N00Q C056 12.0(9) . . . . ? O3AA C00C C013 C00W -166.9(6) . . . . ? O3AA C00C C013 C012 11.6(9) . . . . ? C1BA N00B C018 C03T -85.4(6) . . . . ? C1BA N00B C1 O00A 177.4(5) . . . . ? C1BA N00B C1 C034 -1.5(8) . . . . ? C1BA C01S C020 C5 -8.4(8) . . . . ? C1BA C01S C03B C02H 167.4(6) . . . . ? C1BA C01S C03B C034 -5.7(8) . . . . ? C3 C012 C013 C00C -174.8(5) . . . . ? C3 C012 C013 C00W 3.6(8) . . . . ? C3 C01F C03E O00G -166.2(7) . . . . ? C3 C01F C03E N00R 11.7(8) . . . . ? C3 C01W C5 N00R 14.1(8) . . . . ? C3 C01W C5 C020 -169.8(5) . . . . ? C3 C01W C8 C1BA -178.2(5) . . . . ? C5 N00R C03E O00G 175.3(7) . . . . ? C5 N00R C03E C01F -2.7(9) . . . . ? C5 N00R C4 C060 -79.9(7) . . . . ? C5 C01W C3 C012 168.9(5) . . . . ? C5 C01W C3 C01F -5.0(8) . . . . ? C5 C01W C8 C1BA -4.6(8) . . . . ? C8 C01W C3 C012 -17.5(8) . . . . ? C8 C01W C3 C01F 168.6(5) . . . . ? C8 C01W C5 N00R -159.8(5) . . . . ? C8 C01W C5 C020 16.3(8) . . . . ? C2EA C02E C049 C04J 7.3(11) . . . . ? C2EA C02E C049 N053 -167.5(7) . . . . ? C2EA C04O C055 Br03 -171.7(5) . . . . ? C2EA C04O C055 C04J 6.8(11) . . . . ? C6DA C01V C02F C02L -1.1(9) . . . . ? C6DA C01V C4AA O015 -129.2(7) . . . . ? C6DA C01V C4AA N02W 53.4(9) . . . . ? C30 C03Q C04V O00F 13.5(10) . . . . ? C30 C03Q C04V N02Y -164.4(6) . . . . ? C1 N00B C018 C03T 80.3(6) . . . . ? C1 N00B C1BA C01S -11.5(8) . . . . ? C1 N00B C1BA C8 170.8(5) . . . . ? C1 C034 C03B C01S -7.2(8) . . . . ? C1 C034 C03B C02H 179.4(6) . . . . ? C0AA N00K C014 O009 172.8(6) . . . . ? C0AA N00K C014 C01O -7.7(9) . . . . ? C0AA N00K C017 C9DA -82.9(7) . . . . ? C0AA C027 C02O C01O -10.0(8) . . . . ? C0AA C027 C02O C18 162.3(6) . . . . ? C0AA C027 C7 C01D -7.3(8) . . . . ? C1AA C025 C02I C024 -12.7(10) . . . . ? C1AA C025 N038 C24 -14.0(12) . . . . ? C1AA C025 N038 C23 147.1(8) . . . . ? C4 N00R C03E O00G 11.7(10) . . . . ? C4 N00R C03E C01F -166.3(6) . . . . ? C4 N00R C5 C01W 152.5(6) . . . . ? C4 N00R C5 C020 -23.6(9) . . . . ? C4 C060 C3DA C05J -89.2(9) . . . . ? C2AA N12 C2BA C5DA -83.3(12) . . . . ? C7 C01D C02J C00W -164.2(6) . . . . ? C7 C01D C02J C6 19.8(9) . . . . ? C7 C027 C02O C01O 165.2(5) . . . . ? C7 C027 C02O C18 -22.5(9) . . . . ? C7 C027 C0AA N00K -156.5(6) . . . . ? C7 C027 C0AA C6 21.4(8) . . . . ? C4AA C01V C02F C02L -179.1(6) . . . . ? C4AA C01V C6DA C30 176.7(7) . . . . ? C4AA N02W C05K C25 -164.6(8) . . . . ? C4AA N02W C3AA C03S -122.6(8) . . . . ? C4AA N02W C3AA C10 65.0(10) . . . . ? C3AA N02W C05K C25 7.0(11) . . . . ? C3AA N02W C4AA O015 -171.3(7) . . . . ? C3AA N02W C4AA C01V 6.0(10) . . . . ? C3AA C03S C04P C2AA -0.9(11) . . . . ? C3AA C10 C8BA Br1 -178.0(5) . . . . ? C3AA C10 C8BA C2AA -5.8(10) . . . . ? C8BA C2AA N12 C2BA 131.7(9) . . . . ? C13 N00L C032 C029 164.9(6) . . . . ? C13 N00L C032 C02K -19.7(10) . . . . ? C13 N00L C03D C03W 112.2(7) . . . . ? C13 C026 C02H C03B -177.6(6) . . . . ? C14 N00O C016 C01B 170.2(5) . . . . ? C14 N00O C016 C024 -12.7(8) . . . . ? C14 N00O C04Y C1CA 84.8(7) . . . . ? C18 C03K C03R C03C 3.6(9) . . . . ? C18 C03K C04D O01P 53.8(9) . . . . ? C18 C03K C04D N02P -129.6(7) . . . . ? C23 N038 C24 O00M 21.8(13) . . . . ? C23 N038 C24 C01K -157.3(8) . . . . ? C28 N00S C01N C01H -22.1(9) . . . . ? C28 N00S C01N C031 151.9(6) . . . . ? C28 N00S C02U O00V 9.2(11) . . . . ? C28 N00S C02U C052 -170.5(6) . . . . ? C5AA C04R C4DA C11 173.5(7) . . . . ? C0BA C02Q C9AA C036 2.9(9) . . . . ? C0BA C04U C052 C02U -177.3(6) . . . . ? C0BA C04U C052 C036 0.2(10) . . . . ? C6BA N00H C01Y C02X 169.2(6) . . . . ? C6BA N00H C01Y C4BA -10.4(9) . . . . ? C6BA N00H C03H C04K 89.5(8) . . . . ? C6BA C03F C03N C03X -175.2(6) . . . . ? N1BA C01E C02Q C0BA 70.5(9) . . . . ? N1BA C01E C02Q C9AA -116.2(8) . . . . ? N1BA C06D C9CA C05W -82.9(13) . . . . ? N1BA C0FA C4CA C7CA 163.9(8) . . . . ? N1BA C0FA C5CA Br06 10.0(13) . . . . ? N1BA C0FA C5CA C6CA -158.3(10) . . . . ? C9AA C02Q C0BA C04U -4.6(10) . . . . ? C9AA C036 C052 C02U 175.4(6) . . . . ? C9AA C036 C052 C04U -1.9(10) . . . . ? C7AA C03V C04F C8AA -171.4(7) . . . . ? C3BA N00Y C035 C039 -15.7(10) . . . . ? C3BA N00Y C035 C048 166.6(7) . . . . ? C3BA N00Y C04L C04S 111.1(7) . . . . ? C3BA C01Q C02R C00U 172.0(6) . . . . ? C3BA C01Q C02R C039 -13.7(9) . . . . ? C3BA C01Q C02V C01U -171.9(6) . . . . ? C4BA C01G C03F C03N 175.8(5) . . . . ? C4BA C01G C03F C6BA -9.7(8) . . . . ? C4BA C01G C03I C01L -175.5(6) . . . . ? C4BA C01Y C02X C039 -15.3(9) . . . . ? N12 C2AA C8BA Br1 3.3(9) . . . . ? N12 C2AA C8BA C10 -168.7(6) . . . . ? N12 C2BA C5DA C054 56.5(14) . . . . ? C19 C05N C1DA C7BA -166.3(8) . . . . ? C19 C05U C29 N02Y 67.7(11) . . . . ? C26 C7BA C1DA C05N 156.8(8) . . . . ? C27 C03J C04K C03H -92.6(9) . . . . ? C0FA C4CA C7CA Br08 -177.1(7) . . . . ? C0FA C4CA C7CA C8CA -3.5(14) . . . . ? C29 N02Y C04V O00F 13.5(9) . . . . ? C29 N02Y C04V C03Q -168.4(6) . . . . ? C29 C05U C19 C05N -92.6(11) . . . . ? C4CA C0FA C5CA Br06 179.5(7) . . . . ? C4CA C0FA C5CA C6CA 11.3(14) . . . . ? C4CA C7CA C8CA C6CA 8.4(15) . . . . ? C4CA C7CA C8CA N0DA -169.6(10) . . . . ? C3CA C05O C05P C8DA 8.0(16) . . . . ? C3CA N06H C2DA C4EA -19.7(17) . . . . ? C1CA C0CA C9BA C06E 158.2(7) . . . . ? C9BA C06E C20 C1EA 162.9(11) . . . . ? C9BA C0CA C1CA C04Y -89.0(10) . . . . ? C2CA C04T C8DA N058 -168.3(10) . . . . ? C2CA C04T C8DA C05P 17.3(15) . . . . ? C20 C06E C9BA C0CA -171.1(8) . . . . ? C5CA C0FA C4CA C7CA -6.2(13) . . . . ? C5CA C6CA C8CA C7CA -3.6(16) . . . . ? C5CA C6CA C8CA N0DA 174.6(11) . . . . ? C1DA C05N C19 C05U 165.3(8) . . . . ? C1DA C7BA C26 C22 -91.0(10) . . . . ? C9CA C05W C3EA C40 176.1(10) . . . . ? C9CA C06D N1BA C01E -124.1(10) . . . . ? C9CA C06D N1BA C0FA 44.1(13) . . . . ? C8CA C6CA C5CA Br06 -174.1(8) . . . . ? C8CA C6CA C5CA C0FA -6.4(17) . . . . ? C8CA N0DA C36 C3FA -46(2) . . . . ? C4DA C04R C5AA C0EA 168.6(7) . . . . ? C3DA C060 C4 N00R 64.5(9) . . . . ? C2DA N06H C3CA C05O 82.2(13) . . . . ? C2DA N06H C3CA C2CA -82.6(11) . . . . ? C8DA C04T C2CA C3CA -8.5(15) . . . . ? C8DA N058 C9EA C8EA -42.6(17) . . . . ? C3EA C05W C9CA C06D 175.9(11) . . . . ? C7EA C05B C6EA C5EA -67(2) . . . . ? C9EA N058 C8DA C04T 143.5(12) . . . . ? C9EA N058 C8DA C05P -42.6(15) . . . . ? C6EA C05B C7EA C8EA -56.1(18) . . . . ? C6EA C5EA C4EA C2DA -172.4(16) . . . . ? C4EA C5EA C6EA C05B 176.8(14) . . . . ? C43 C7FA C99 C37 -90.1(19) . . . . ? C47 C6FA C37 C99 90(3) . . . . ? C3FA C4FA C40 C3EA -107.2(16) . . . . ? C4FA C3FA C36 N0DA -51.0(17) . . . . ? C36 N0DA C8CA C6CA -41.7(18) . . . . ? C36 N0DA C8CA C7CA 136.3(14) . . . . ? C36 C3FA C4FA C40 165.6(11) . . . . ? C6FA C37 C99 C7FA 10(4) . . . . ? 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 -0.500 -0.236 -0.268 2002.1 482.5 ? 2 0.811 0.550 0.331 14.6 0.0 ?