#------------------------------------------------------------------------------ #$Date: 2026-06-05 05:24:01 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306234 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064431.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_7064431 loop_ _publ_author_name 'Zhang, Zhihua' 'Qu, Hongmei' 'Li, Xia' 'Li, Yameng' 'Dai, Ruihan' 'Zhang, Xuesong' 'Pan, Wenjing' _publ_section_title ; D--\p--A type AIE molecules exhibiting persistent room temperature phosphorescence and delayed fluorescence through structural regulation ; _journal_issue 20 _journal_name_full 'New Journal of Chemistry' _journal_page_first 8823 _journal_page_last 8834 _journal_paper_doi 10.1039/D6NJ00835F _journal_volume 50 _journal_year 2026 _chemical_absolute_configuration ad _chemical_formula_moiety 'C35 H22 N2 O' _chemical_formula_sum 'C35 H22 N2 O' _chemical_formula_weight 486.54 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-07-24 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311) ; _audit_update_record ; 2025-12-04 deposited with the CCDC. 2026-04-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.503(6) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.414(2) _cell_length_b 10.7894(18) _cell_length_c 37.137(7) _cell_measurement_reflns_used 4748 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 50.44 _cell_measurement_theta_min 4.13 _cell_volume 4905.9(15) _computing_cell_refinement 'SAINT V8.41 (Bruker, 2024)' _computing_data_collection 'APEX6 V2024.9-1 (Bruker, 2025)' _computing_data_reduction 'SAINT V8.41 (Bruker, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.943 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE MetalJet PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.1208 _diffrn_reflns_av_unetI/netI 0.1701 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.943 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_number 34419 _diffrn_reflns_point_group_measured_fraction_full 0.888 _diffrn_reflns_point_group_measured_fraction_max 0.855 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 55.142 _diffrn_reflns_theta_min 2.099 _diffrn_source 'Excillum MetalJet' _diffrn_source_current 3.57 _diffrn_source_power 0.2487933 _diffrn_source_target 'Gallium (Ga) rich alloy' _diffrn_source_type 'Liquid Metal Source' _diffrn_source_voltage 69.69 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.412 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.5077 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1165 before and 0.0785 after correction. The Ratio of minimum to maximum transmission is 0.6764. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.317 _exptl_crystal_description block _exptl_crystal_F_000 2032 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.393 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.096 _refine_ls_abs_structure_details ; Flack x determined using 1979 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.9(8) _refine_ls_extinction_coef 0.0030(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1371 _refine_ls_number_reflns 16086 _refine_ls_number_restraints 1285 _refine_ls_restrained_S_all 0.963 _refine_ls_R_factor_all 0.1916 _refine_ls_R_factor_gt 0.0931 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1503P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2345 _refine_ls_wR_factor_ref 0.2978 _reflns_Friedel_coverage 0.715 _reflns_Friedel_fraction_full 0.792 _reflns_Friedel_fraction_max 0.756 _reflns_number_gt 7264 _reflns_number_total 16086 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00835f2.cif _cod_data_source_block a _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7064431 _shelx_shelxl_version_number 2019/3 _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 0.968 _shelx_estimated_absorpt_t_min 0.952 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.742(4) 0.258(4) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 4.a Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64), C66(H66), C67(H67), C69(H69), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C87(H87), C88(H88), C90(H90), C91(H91), C93(H93), C94(H94), C96(H96), C98(H98), C99(H99), C101(H101), C103(H103), C104(H104), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117), C119(H119), C120(H120), C122(H122), C123(H123), C125(H125), C126(H126), C128(H128), C129(H129), C131(H131), C133(H133), C134(H134), C136(H136), C138(H138), C139(H139) ; _shelx_res_file ; TITL a_a.res in P2(1) a.res created by SHELXL-2019/3 at 16:34:18 on 24-Jul-2025 REM Old TITL A in P2/m REM SHELXT solution in P2(1): R1 0.273, Rweak 0.046, Alpha 0.028 REM 2.866 for 6 systematic absences, Orientation as input REM Flack x = 0.344 ( 0.464 ) from 2312 Parsons' quotients REM Formula found by SHELXT: C128 N20 O4 CELL 1.34139 12.414 10.7894 37.1374 90 99.503 90 ZERR 8 0.002 0.0018 0.0068 0 0.006 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O DISP C 0.0137 0.0067 59.5189 DISP H -0 0 0.6477 DISP N 0.0241 0.0134 114.2199 DISP O 0.0389 0.0241 200.3672 UNIT 280 176 16 8 RIGU 0.002 0.002 L.S. 10 0 0 PLAN 5 SIZE 0.08 0.1 0.12 TEMP -80.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta SIZE 0.08 0.1 0.12 TWIN 1 0 0 0 -1 0 -1 0 -1 2 REM REM REM WGHT 0.150300 EXTI 0.002957 BASF 0.25760 FVAR 0.24752 O1 4 0.519068 0.265746 0.499964 11.00000 0.05354 0.05288 = 0.10279 -0.00640 -0.01664 0.00151 N1 3 1.140645 0.584824 0.671737 11.00000 0.03223 0.05236 = 0.08945 -0.00767 -0.00263 -0.00356 N2 3 -0.026376 0.620308 0.347828 11.00000 0.05086 0.07107 = 0.12512 0.00123 -0.00807 0.00920 C1 1 1.207078 0.491262 0.689560 11.00000 0.02462 0.05767 = 0.09332 -0.00091 0.01291 0.00396 C2 1 1.309794 0.549284 0.705025 11.00000 0.03086 0.06004 = 0.07786 -0.00352 0.01198 0.00035 C3 1 1.298433 0.676728 0.697478 11.00000 0.02573 0.05745 = 0.09261 -0.00563 0.00889 -0.00331 C4 1 1.372811 0.778182 0.703947 11.00000 0.04022 0.06200 = 0.10232 -0.00140 0.00074 -0.00815 AFIX 43 H4 2 1.446527 0.764673 0.714967 11.00000 -1.20000 AFIX 0 C5 1 1.337277 0.893652 0.694234 11.00000 0.05211 0.05639 = 0.10115 -0.01210 -0.00106 -0.00907 AFIX 43 H5 2 1.386057 0.961311 0.699983 11.00000 -1.20000 AFIX 0 C6 1 1.233903 0.916877 0.676464 11.00000 0.05919 0.04700 = 0.10654 -0.00416 -0.00462 -0.00669 AFIX 43 H6 2 1.212326 0.999811 0.670453 11.00000 -1.20000 AFIX 0 C7 1 1.158756 0.819707 0.666908 11.00000 0.04737 0.04876 = 0.09400 -0.01336 -0.00368 -0.00197 AFIX 43 H7 2 1.086736 0.835120 0.654535 11.00000 -1.20000 AFIX 0 C8 1 1.195583 0.697607 0.676618 11.00000 0.03365 0.04966 = 0.09428 -0.01301 0.00344 -0.00229 C9 1 1.388161 0.473869 0.723755 11.00000 0.04499 0.07538 = 0.08520 -0.00917 0.00045 0.01302 AFIX 43 H9 2 1.457376 0.507760 0.733634 11.00000 -1.20000 AFIX 0 C10 1 1.369537 0.354271 0.728421 11.00000 0.06038 0.07169 = 0.07418 -0.00299 -0.00022 0.02218 AFIX 43 H10 2 1.424017 0.305493 0.742871 11.00000 -1.20000 AFIX 0 C11 1 1.271264 0.298414 0.712496 11.00000 0.07435 0.06840 = 0.06815 -0.00609 0.00045 0.01009 AFIX 43 H11 2 1.261267 0.212251 0.716053 11.00000 -1.20000 AFIX 0 C12 1 1.187862 0.365872 0.691590 11.00000 0.05480 0.05884 = 0.08201 -0.00496 0.00310 -0.00122 AFIX 43 H12 2 1.122496 0.328204 0.679604 11.00000 -1.20000 AFIX 0 C13 1 1.038864 0.562283 0.647742 11.00000 0.03107 0.05379 = 0.08429 -0.00302 -0.00155 -0.00684 C14 1 1.018236 0.619116 0.613004 11.00000 0.03035 0.04505 = 0.08907 0.00053 0.00918 0.00415 AFIX 43 H14 2 1.067352 0.679378 0.606460 11.00000 -1.20000 AFIX 0 C15 1 0.924351 0.585818 0.588140 11.00000 0.03158 0.04508 = 0.08590 0.00928 0.00316 0.01281 AFIX 43 H15 2 0.909791 0.623785 0.564760 11.00000 -1.20000 AFIX 0 C16 1 0.851740 0.495644 0.598068 11.00000 0.03273 0.04616 = 0.07646 -0.00520 0.00387 0.00575 C17 1 0.873448 0.451881 0.633080 11.00000 0.03267 0.06709 = 0.07574 -0.00026 0.00186 -0.01050 AFIX 43 H17 2 0.822150 0.396544 0.640732 11.00000 -1.20000 AFIX 0 C18 1 0.964479 0.482398 0.658038 11.00000 0.03775 0.06037 = 0.07767 -0.00362 0.00063 -0.01105 AFIX 43 H18 2 0.975198 0.448418 0.681963 11.00000 -1.20000 AFIX 0 C19 1 0.755827 0.458201 0.571402 11.00000 0.02921 0.05122 = 0.07453 0.00865 -0.00216 0.00864 C20 1 0.664715 0.399846 0.583691 11.00000 0.02782 0.04714 = 0.08129 -0.00114 0.00798 0.01577 AFIX 43 H20 2 0.660474 0.397092 0.608986 11.00000 -1.20000 AFIX 0 C21 1 0.582776 0.347423 0.558345 11.00000 0.02877 0.04842 = 0.09403 0.00067 -0.00140 0.01416 AFIX 43 H21 2 0.521166 0.311439 0.566456 11.00000 -1.20000 AFIX 0 C22 1 0.588791 0.346531 0.522695 11.00000 0.04301 0.03467 = 0.09032 -0.00291 -0.00855 0.00926 C23 1 0.676567 0.396240 0.509230 11.00000 0.05734 0.05772 = 0.07907 -0.00186 -0.00271 0.00011 AFIX 43 H23 2 0.682068 0.388206 0.484125 11.00000 -1.20000 AFIX 0 C24 1 0.757622 0.458929 0.533325 11.00000 0.04365 0.05609 = 0.07420 0.00442 0.00234 0.00088 AFIX 43 H24 2 0.813924 0.502029 0.524062 11.00000 -1.20000 AFIX 0 C25 1 0.437864 0.315250 0.473879 11.00000 0.03383 0.04389 = 0.08584 -0.00024 -0.00009 -0.00623 C26 1 0.394161 0.230485 0.446389 11.00000 0.04503 0.03929 = 0.08057 0.00185 0.00361 -0.01133 AFIX 43 H26 2 0.422699 0.148826 0.446228 11.00000 -1.20000 AFIX 0 C27 1 0.309470 0.267712 0.419751 11.00000 0.04480 0.03954 = 0.07267 -0.00132 0.00818 -0.00575 AFIX 43 H27 2 0.284600 0.214024 0.399836 11.00000 -1.20000 AFIX 0 C28 1 0.259189 0.384270 0.421614 11.00000 0.03607 0.03323 = 0.09619 -0.00504 0.00173 -0.01236 C29 1 0.172805 0.425389 0.394094 11.00000 0.03150 0.03950 = 0.10125 0.00172 0.00249 -0.01478 AFIX 43 H29 2 0.143641 0.370740 0.374882 11.00000 -1.20000 AFIX 0 C30 1 0.131667 0.541681 0.394988 11.00000 0.03285 0.04489 = 0.11148 0.00036 0.00034 -0.00812 C31 1 0.171637 0.618602 0.424379 11.00000 0.03085 0.03571 = 0.12202 -0.00270 0.00437 -0.00524 AFIX 43 H31 2 0.138221 0.697054 0.426211 11.00000 -1.20000 AFIX 0 C32 1 0.255756 0.585514 0.450172 11.00000 0.03404 0.02763 = 0.11797 -0.00965 0.00275 -0.00987 AFIX 43 H32 2 0.282059 0.641807 0.469279 11.00000 -1.20000 AFIX 0 C33 1 0.304930 0.469677 0.449263 11.00000 0.01991 0.03158 = 0.09495 -0.00188 0.01264 -0.00963 C34 1 0.393739 0.429872 0.476240 11.00000 0.03488 0.04327 = 0.09579 -0.00445 0.00073 -0.00796 AFIX 43 H34 2 0.422041 0.483401 0.495842 11.00000 -1.20000 AFIX 0 C35 1 0.046850 0.585341 0.368567 11.00000 0.03582 0.05359 = 0.11613 0.00722 0.00084 -0.00866 O2 4 0.025402 0.390875 0.501859 11.00000 0.03773 0.03075 = 0.12634 -0.00186 -0.01163 0.01248 N3 3 0.642644 0.070406 0.674924 11.00000 0.03045 0.04337 = 0.09391 -0.00314 0.00183 0.00543 N4 3 -0.528094 0.036317 0.351832 11.00000 0.05382 0.07990 = 0.10430 0.00652 -0.01012 -0.02268 C36 1 0.715477 0.162310 0.692361 11.00000 0.03501 0.04640 = 0.07746 0.00031 0.00078 0.00110 C37 1 0.703180 0.289133 0.692514 11.00000 0.03951 0.04346 = 0.11254 0.00200 0.01167 -0.00137 AFIX 43 H37 2 0.637950 0.327442 0.680666 11.00000 -1.20000 AFIX 0 C38 1 0.788135 0.358113 0.710315 11.00000 0.05764 0.05848 = 0.09855 -0.00035 0.00690 -0.01522 AFIX 43 H38 2 0.781384 0.445815 0.709491 11.00000 -1.20000 AFIX 0 C39 1 0.882539 0.308344 0.729293 11.00000 0.05273 0.07477 = 0.09197 -0.00788 0.00936 -0.01546 AFIX 43 H39 2 0.938304 0.359721 0.742044 11.00000 -1.20000 AFIX 0 C40 1 0.893969 0.176322 0.729188 11.00000 0.04506 0.07752 = 0.07818 0.00716 -0.00663 -0.00470 AFIX 43 H40 2 0.957757 0.137567 0.741947 11.00000 -1.20000 AFIX 0 C41 1 0.810536 0.106911 0.710205 11.00000 0.04079 0.05226 = 0.09544 -0.00082 -0.00497 0.00705 C42 1 0.800107 -0.030592 0.703127 11.00000 0.04045 0.04796 = 0.11514 0.00739 -0.00752 0.01003 C43 1 0.696859 -0.044799 0.682605 11.00000 0.03859 0.04298 = 0.08854 0.01093 0.00250 0.00236 C44 1 0.657663 -0.163997 0.672440 11.00000 0.05322 0.04712 = 0.08934 0.00193 0.01116 -0.00248 AFIX 43 H44 2 0.585993 -0.176243 0.659352 11.00000 -1.20000 AFIX 0 C45 1 0.726825 -0.262256 0.682127 11.00000 0.06298 0.05501 = 0.11306 0.00636 0.00855 0.00657 AFIX 43 H45 2 0.703133 -0.343486 0.674784 11.00000 -1.20000 AFIX 0 C46 1 0.831364 -0.245952 0.702543 11.00000 0.06012 0.05428 = 0.11862 0.00865 0.00754 0.01443 AFIX 43 H46 2 0.877303 -0.315589 0.709038 11.00000 -1.20000 AFIX 0 C47 1 0.868453 -0.124886 0.713502 11.00000 0.04399 0.05348 = 0.11084 0.01139 0.00753 0.01735 AFIX 43 H47 2 0.938627 -0.111442 0.727566 11.00000 -1.20000 AFIX 0 C48 1 0.544223 0.093339 0.650737 11.00000 0.02730 0.06210 = 0.08159 -0.00306 0.00581 0.00915 C49 1 0.473780 0.181194 0.659954 11.00000 0.03105 0.05963 = 0.08440 -0.00622 0.00548 0.00810 AFIX 43 H49 2 0.489532 0.220263 0.683152 11.00000 -1.20000 AFIX 0 C50 1 0.379775 0.214389 0.636097 11.00000 0.04131 0.05038 = 0.08878 -0.00428 0.00196 0.00991 AFIX 43 H50 2 0.330330 0.272507 0.643544 11.00000 -1.20000 AFIX 0 C51 1 0.357696 0.161890 0.600841 11.00000 0.02784 0.05872 = 0.08682 -0.00559 0.00465 0.01236 C52 1 0.264740 0.205210 0.574579 11.00000 0.02432 0.02280 = 0.09561 -0.00432 0.00217 0.00150 C53 1 0.171011 0.251083 0.585801 11.00000 0.02454 0.04628 = 0.10339 0.00326 0.00664 0.00440 AFIX 43 H53 2 0.161955 0.241892 0.610567 11.00000 -1.20000 AFIX 0 C54 1 0.090217 0.310258 0.561351 11.00000 0.03382 0.03833 = 0.11485 -0.00656 0.00159 0.01741 AFIX 43 H54 2 0.030292 0.347641 0.570131 11.00000 -1.20000 AFIX 0 C55 1 0.095587 0.315428 0.525327 11.00000 0.03143 0.02799 = 0.11352 -0.00039 -0.00085 0.01478 C56 1 0.180917 0.256230 0.511762 11.00000 0.02788 0.03812 = 0.10377 0.00137 -0.00025 0.00678 AFIX 43 H56 2 0.181301 0.250555 0.486256 11.00000 -1.20000 AFIX 0 C57 1 0.265630 0.205697 0.537041 11.00000 0.02952 0.01183 = 0.09798 -0.00599 -0.00025 0.00119 AFIX 43 H57 2 0.326374 0.170185 0.528275 11.00000 -1.20000 AFIX 0 C58 1 0.429273 0.071312 0.593235 11.00000 0.02815 0.05139 = 0.08933 -0.01279 -0.00058 0.00911 AFIX 43 H58 2 0.413979 0.028193 0.570664 11.00000 -1.20000 AFIX 0 C59 1 0.520976 0.042051 0.617102 11.00000 0.03377 0.04836 = 0.09043 -0.00616 -0.00113 0.01150 AFIX 43 H59 2 0.570500 -0.016490 0.609909 11.00000 -1.20000 AFIX 0 C60 1 -0.058337 0.344256 0.476739 11.00000 0.03209 0.04424 = 0.09392 -0.00320 0.00764 0.00201 C61 1 -0.101934 0.427424 0.448713 11.00000 0.02784 0.05835 = 0.11025 0.01501 0.00472 -0.01155 AFIX 43 H61 2 -0.071646 0.508008 0.447826 11.00000 -1.20000 AFIX 0 C62 1 -0.185695 0.392542 0.423511 11.00000 0.02922 0.03431 = 0.10747 0.00113 0.00564 0.00442 AFIX 43 H62 2 -0.213392 0.448583 0.404492 11.00000 -1.20000 AFIX 0 C63 1 -0.235137 0.272503 0.424359 11.00000 0.03076 0.04119 = 0.07835 0.00199 0.00320 0.00042 C64 1 -0.324618 0.234133 0.397881 11.00000 0.03989 0.05833 = 0.07288 -0.00063 0.00138 -0.00665 AFIX 43 H64 2 -0.352846 0.288621 0.378514 11.00000 -1.20000 AFIX 0 C65 1 -0.371451 0.118242 0.399868 11.00000 0.05408 0.06100 = 0.07430 -0.00311 0.00270 -0.01159 C66 1 -0.325639 0.033136 0.429754 11.00000 0.06027 0.06000 = 0.09042 0.00477 -0.00439 -0.01564 AFIX 43 H66 2 -0.355465 -0.047568 0.430924 11.00000 -1.20000 AFIX 0 C67 1 -0.240552 0.070313 0.455672 11.00000 0.04657 0.04041 = 0.08639 -0.00096 0.00166 0.00059 AFIX 43 H67 2 -0.212943 0.016508 0.475284 11.00000 -1.20000 AFIX 0 C68 1 -0.192715 0.191008 0.453274 11.00000 0.02680 0.04084 = 0.08459 0.00247 0.00488 0.00635 C69 1 -0.101711 0.228461 0.479637 11.00000 0.03245 0.04365 = 0.09319 0.00662 -0.00381 0.00327 AFIX 43 H69 2 -0.071680 0.174236 0.498849 11.00000 -1.20000 AFIX 0 C70 1 -0.458566 0.075939 0.372911 11.00000 0.05282 0.05206 = 0.08772 0.00910 -0.00532 -0.01071 O3 4 0.522336 0.619255 1.000144 11.00000 0.05524 0.05448 = 0.09273 0.00399 0.01667 0.00611 N5 3 0.975317 0.931374 0.826408 11.00000 0.03057 0.06251 = 0.07406 0.00065 0.00171 -0.00236 N6 3 0.108487 0.955099 1.150920 11.00000 0.04646 0.09849 = 0.12126 -0.01356 0.01531 0.01559 C71 1 1.021344 0.832768 0.808623 11.00000 0.03483 0.06879 = 0.06169 0.00033 0.00093 0.00106 C72 1 1.106658 0.884308 0.792940 11.00000 0.03186 0.06826 = 0.08197 0.00775 0.00619 0.00370 C73 1 1.108576 1.014181 0.798790 11.00000 0.03451 0.06563 = 0.08720 0.01106 0.00550 0.00406 C74 1 1.028686 1.041156 0.821214 11.00000 0.02590 0.06188 = 0.07367 0.01031 -0.00534 -0.00068 C75 1 1.007430 1.163484 0.830839 11.00000 0.04721 0.06328 = 0.08912 -0.00050 0.00141 -0.00622 AFIX 43 H75 2 0.952242 1.181475 0.844998 11.00000 -1.20000 AFIX 0 C76 1 1.068477 1.255551 0.819223 11.00000 0.05137 0.05369 = 0.09611 -0.00300 0.00333 -0.00328 AFIX 43 H76 2 1.053212 1.339758 0.823907 11.00000 -1.20000 AFIX 0 C77 1 1.153196 1.225976 0.800494 11.00000 0.04975 0.06727 = 0.08253 0.00969 0.00059 -0.00138 AFIX 43 H77 2 1.197111 1.291877 0.794076 11.00000 -1.20000 AFIX 0 C78 1 1.177431 1.108863 0.790736 11.00000 0.03421 0.06853 = 0.09619 0.01008 0.00743 0.00197 AFIX 43 H78 2 1.238350 1.092380 0.778996 11.00000 -1.20000 AFIX 0 C79 1 1.164746 0.805946 0.771772 11.00000 0.05036 0.07921 = 0.08267 0.01092 0.01513 0.01600 AFIX 43 H79 2 1.221477 0.836572 0.759890 11.00000 -1.20000 AFIX 0 C80 1 1.134360 0.686460 0.769680 11.00000 0.05092 0.07144 = 0.08586 0.01801 0.00386 0.02563 AFIX 43 H80 2 1.170196 0.633919 0.754871 11.00000 -1.20000 AFIX 0 C81 1 1.056712 0.633203 0.786844 11.00000 0.05617 0.06397 = 0.09027 -0.00118 0.00166 0.00203 AFIX 43 H81 2 1.043817 0.546452 0.785092 11.00000 -1.20000 AFIX 0 C82 1 0.997045 0.707269 0.806827 11.00000 0.04349 0.06581 = 0.08719 0.00921 -0.00271 0.00855 AFIX 43 H82 2 0.941768 0.673463 0.818802 11.00000 -1.20000 AFIX 0 C83 1 0.896705 0.910610 0.851155 11.00000 0.03610 0.06669 = 0.06816 0.00716 0.00257 -0.00060 C84 1 0.912933 0.963488 0.885422 11.00000 0.02465 0.06293 = 0.07877 -0.00155 -0.00005 -0.00200 AFIX 43 H84 2 0.971711 1.019714 0.892133 11.00000 -1.20000 AFIX 0 C85 1 0.844467 0.935460 0.910117 11.00000 0.02925 0.05673 = 0.07220 0.00033 -0.00115 0.00473 AFIX 43 H85 2 0.854667 0.975319 0.933240 11.00000 -1.20000 AFIX 0 C86 1 0.758638 0.847196 0.901168 11.00000 0.03413 0.05392 = 0.06527 0.00651 0.00175 0.00186 C87 1 0.742608 0.805095 0.866194 11.00000 0.03782 0.06633 = 0.06520 0.00480 0.00244 0.00263 AFIX 43 H87 2 0.681272 0.753072 0.858683 11.00000 -1.20000 AFIX 0 C88 1 0.808588 0.832134 0.840780 11.00000 0.03980 0.06469 = 0.05609 0.00443 -0.00206 0.00009 AFIX 43 H88 2 0.794104 0.798023 0.816886 11.00000 -1.20000 AFIX 0 C89 1 0.686872 0.807588 0.927764 11.00000 0.03388 0.04633 = 0.06616 -0.00185 0.00476 0.00538 C90 1 0.726940 0.807133 0.964911 11.00000 0.04171 0.05289 = 0.06652 -0.00582 0.00485 0.00400 AFIX 43 H90 2 0.795845 0.844213 0.973432 11.00000 -1.20000 AFIX 0 C91 1 0.668732 0.753537 0.990276 11.00000 0.04731 0.04592 = 0.07646 -0.00429 0.01522 0.01278 AFIX 43 H91 2 0.696124 0.755337 1.015715 11.00000 -1.20000 AFIX 0 C92 1 0.571699 0.698994 0.977023 11.00000 0.04804 0.05013 = 0.08251 0.00511 0.01177 0.00728 C93 1 0.526868 0.699539 0.940313 11.00000 0.04371 0.05575 = 0.08614 0.00239 0.01125 0.00261 AFIX 43 H93 2 0.458796 0.660349 0.931963 11.00000 -1.20000 AFIX 0 C94 1 0.583968 0.759037 0.915785 11.00000 0.03004 0.05588 = 0.07479 0.00479 0.00114 0.00754 AFIX 43 H94 2 0.551990 0.766150 0.890805 11.00000 -1.20000 AFIX 0 C95 1 0.463177 0.671360 1.025245 11.00000 0.02938 0.04346 = 0.08144 -0.00042 0.00127 -0.00661 C96 1 0.418453 0.786142 1.022650 11.00000 0.04171 0.04609 = 0.06829 0.00370 -0.00078 0.00050 AFIX 43 H96 2 0.429620 0.841168 1.003639 11.00000 -1.20000 AFIX 0 C97 1 0.354859 0.821329 1.049034 11.00000 0.03996 0.03909 = 0.06243 -0.00056 -0.00665 -0.00148 C98 1 0.303976 0.940385 1.048126 11.00000 0.03030 0.03810 = 0.10536 0.00061 0.00858 -0.00648 AFIX 43 H98 2 0.312292 0.997127 1.029217 11.00000 -1.20000 AFIX 0 C99 1 0.242201 0.974094 1.074741 11.00000 0.03718 0.04024 = 0.11203 -0.00295 0.01197 0.00064 AFIX 43 H99 2 0.209813 1.053990 1.074199 11.00000 -1.20000 AFIX 0 C100 1 0.228099 0.889702 1.102272 11.00000 0.03726 0.04976 = 0.10106 -0.00409 0.00738 -0.00298 C101 1 0.272937 0.769101 1.103038 11.00000 0.05297 0.05624 = 0.06247 -0.00002 0.00104 0.00778 AFIX 43 H101 2 0.258574 0.711426 1.120985 11.00000 -1.20000 AFIX 0 C102 1 0.337601 0.734787 1.077770 11.00000 0.05483 0.04434 = 0.06856 0.00130 0.00717 -0.00034 C103 1 0.386810 0.616044 1.078478 11.00000 0.02995 0.04137 = 0.07329 0.00082 -0.00365 -0.00516 AFIX 43 H103 2 0.375424 0.557868 1.096681 11.00000 -1.20000 AFIX 0 C104 1 0.451299 0.584202 1.052866 11.00000 0.02290 0.04146 = 0.09236 0.00759 0.00368 -0.00044 AFIX 43 H104 2 0.486694 0.505930 1.053776 11.00000 -1.20000 AFIX 0 C105 1 0.165084 0.925529 1.129704 11.00000 0.04323 0.04190 = 0.10834 -0.00585 0.01116 -0.00375 O4 4 1.021382 0.745649 0.999464 11.00000 0.04994 0.04396 = 0.10787 0.00022 0.02825 0.00288 N7 3 1.473319 0.425619 0.827651 11.00000 0.03553 0.06222 = 0.08385 0.00036 0.00939 0.00739 N8 3 0.616076 0.390942 1.149657 11.00000 0.07009 0.05183 = 0.09913 0.00477 0.01977 -0.00670 C106 1 1.524268 0.524406 0.811037 11.00000 0.04201 0.06174 = 0.06510 -0.00053 0.00296 0.00405 C107 1 1.609257 0.471459 0.795554 11.00000 0.04688 0.07214 = 0.07515 -0.00047 0.01041 0.01068 C108 1 1.612986 0.339844 0.802534 11.00000 0.03015 0.06927 = 0.05539 -0.00755 -0.00950 0.00764 C109 1 1.523355 0.316024 0.821506 11.00000 0.03896 0.06436 = 0.05330 -0.00289 -0.00759 0.00841 C110 1 1.494485 0.196988 0.830102 11.00000 0.05312 0.06382 = 0.08016 -0.00696 0.00233 0.00208 AFIX 43 H110 2 1.434926 0.182261 0.842642 11.00000 -1.20000 AFIX 0 C111 1 1.556629 0.099177 0.819563 11.00000 0.08544 0.07103 = 0.08540 -0.00504 0.01957 0.01056 AFIX 43 H111 2 1.538295 0.016453 0.824893 11.00000 -1.20000 AFIX 0 C112 1 1.645626 0.120452 0.801259 11.00000 0.08033 0.07391 = 0.10837 0.00548 0.02581 0.02340 AFIX 43 H112 2 1.688536 0.052979 0.795262 11.00000 -1.20000 AFIX 0 C113 1 1.669589 0.237407 0.792283 11.00000 0.07369 0.07435 = 0.06751 0.00264 0.01135 0.02443 AFIX 43 H113 2 1.726768 0.250353 0.778561 11.00000 -1.20000 AFIX 0 C114 1 1.669139 0.547142 0.775919 11.00000 0.03918 0.08346 = 0.07339 0.00037 -0.00099 -0.00077 AFIX 43 H114 2 1.725336 0.511698 0.764700 11.00000 -1.20000 AFIX 0 C115 1 1.648286 0.675831 0.772261 11.00000 0.06212 0.07439 = 0.07556 -0.01406 0.00204 -0.01345 AFIX 43 H115 2 1.689605 0.728198 0.759135 11.00000 -1.20000 AFIX 0 C116 1 1.564705 0.721121 0.788788 11.00000 0.06838 0.06313 = 0.06528 -0.00870 0.00296 -0.01153 AFIX 43 H116 2 1.548994 0.807278 0.786925 11.00000 -1.20000 AFIX 0 C117 1 1.502789 0.647656 0.807882 11.00000 0.03986 0.06042 = 0.08363 0.00131 -0.00459 0.00320 AFIX 43 H117 2 1.445719 0.682921 0.818711 11.00000 -1.20000 AFIX 0 C118 1 1.397326 0.446116 0.851038 11.00000 0.01799 0.06747 = 0.09515 0.00635 0.00739 0.00683 C119 1 1.410319 0.393649 0.886226 11.00000 0.02454 0.06070 = 0.09017 -0.00042 0.00592 0.00794 AFIX 43 H119 2 1.466689 0.335091 0.893760 11.00000 -1.20000 AFIX 0 C120 1 1.340081 0.428423 0.909623 11.00000 0.04410 0.05808 = 0.08678 -0.00176 0.00968 0.01762 AFIX 43 H120 2 1.351652 0.394029 0.933499 11.00000 -1.20000 AFIX 0 C121 1 1.254337 0.509717 0.900607 11.00000 0.02192 0.03525 = 0.08810 -0.00695 0.00593 -0.00322 C122 1 1.239842 0.559783 0.864864 11.00000 0.01098 0.08194 = 0.08846 0.00321 0.00349 0.00666 AFIX 43 H122 2 1.181652 0.616199 0.857446 11.00000 -1.20000 AFIX 0 C123 1 1.308409 0.528405 0.840566 11.00000 0.02717 0.07090 = 0.08381 0.00361 0.00351 0.01164 AFIX 43 H123 2 1.295971 0.562197 0.816617 11.00000 -1.20000 AFIX 0 C124 1 1.186893 0.559182 0.926659 11.00000 0.02534 0.05367 = 0.08509 0.00041 0.00622 0.00808 C125 1 1.084338 0.611072 0.915121 11.00000 0.03281 0.05490 = 0.08435 -0.00065 0.00205 0.01260 AFIX 43 H125 2 1.054579 0.611490 0.889855 11.00000 -1.20000 AFIX 0 C126 1 1.025030 0.662118 0.939949 11.00000 0.02554 0.03859 = 0.10129 -0.00142 0.01277 0.00118 AFIX 43 H126 2 0.954250 0.694698 0.931542 11.00000 -1.20000 AFIX 0 C127 1 1.067399 0.666342 0.976823 11.00000 0.04143 0.03812 = 0.09314 0.00498 0.02284 0.00014 C128 1 1.168244 0.612563 0.989068 11.00000 0.04500 0.05411 = 0.09219 -0.00169 0.01065 0.00190 AFIX 43 H128 2 1.198503 0.614067 1.014289 11.00000 -1.20000 AFIX 0 C129 1 1.223678 0.557386 0.964510 11.00000 0.02253 0.03685 = 0.08756 -0.00362 -0.00135 -0.00653 AFIX 43 H129 2 1.290207 0.515869 0.973454 11.00000 -1.20000 AFIX 0 C130 1 0.965254 0.698026 1.025008 11.00000 0.04257 0.03733 = 0.09532 -0.00530 0.01861 -0.00004 C131 1 0.917287 0.583079 1.022868 11.00000 0.02805 0.03072 = 0.08766 -0.00470 0.00866 0.00778 AFIX 43 H131 2 0.928645 0.528408 1.003795 11.00000 -1.20000 AFIX 0 C132 1 0.850885 0.543765 1.048551 11.00000 0.02694 0.04770 = 0.08664 -0.00583 0.00651 -0.00448 C133 1 0.802455 0.428952 1.047469 11.00000 0.03593 0.04441 = 0.08168 -0.00290 -0.00016 -0.00294 AFIX 43 H133 2 0.810418 0.375338 1.027787 11.00000 -1.20000 AFIX 0 C134 1 0.743408 0.387327 1.073094 11.00000 0.03011 0.04476 = 0.09923 -0.00703 0.00468 -0.01292 AFIX 43 H134 2 0.713588 0.306055 1.071904 11.00000 -1.20000 AFIX 0 C135 1 0.728351 0.471211 1.101792 11.00000 0.03770 0.03844 = 0.08869 0.00713 0.00569 0.00407 C136 1 0.772145 0.584429 1.103019 11.00000 0.03416 0.03416 = 0.09474 -0.00448 0.01469 0.01090 AFIX 43 H136 2 0.759233 0.640654 1.121527 11.00000 -1.20000 AFIX 0 C137 1 0.838322 0.622391 1.076841 11.00000 0.01972 0.04167 = 0.08468 -0.00163 0.00352 0.00703 C138 1 0.887615 0.742068 1.078188 11.00000 0.04145 0.04045 = 0.08967 -0.00144 0.00761 0.00322 AFIX 43 H138 2 0.878976 0.796865 1.097530 11.00000 -1.20000 AFIX 0 C139 1 0.945535 0.778786 1.052921 11.00000 0.03912 0.03119 = 0.09061 -0.00826 0.00772 -0.00223 AFIX 43 H139 2 0.973902 0.860705 1.053784 11.00000 -1.20000 AFIX 0 C140 1 0.666320 0.426866 1.129019 11.00000 0.05417 0.06648 = 0.09275 0.01242 0.00990 -0.00163 HKLF 4 REM a_a.res in P2(1) REM wR2 = 0.2978, GooF = S = 0.996, Restrained GooF = 0.963 for all data REM R1 = 0.0931 for 7264 Fo > 4sig(Fo) and 0.1916 for all 16086 data REM 1371 parameters refined using 1285 restraints END WGHT 0.1506 0.0000 REM Highest difference peak 0.393, deepest hole -0.359, 1-sigma level 0.096 Q1 1 -0.2264 -0.0341 0.4197 11.00000 0.05 0.39 Q2 1 1.0044 1.3627 0.8199 11.00000 0.05 0.36 Q3 1 1.2633 0.3116 0.9028 11.00000 0.05 0.35 Q4 1 0.8398 -0.3718 0.7025 11.00000 0.05 0.34 Q5 1 0.5035 0.5217 0.9996 11.00000 0.05 0.32 ; _shelx_res_checksum 98451 _olex2_submission_special_instructions 'No special instructions were received' _site XU loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 O1 O 0.5191(9) 0.2657(10) 0.5000(3) 0.073(3) Uani 1 1 d . . . . . N1 N 1.1406(10) 0.5848(11) 0.6717(4) 0.059(3) Uani 1 1 d . . . . . N2 N -0.0264(12) 0.6203(16) 0.3478(5) 0.085(5) Uani 1 1 d . . . . . C1 C 1.2071(12) 0.4913(15) 0.6896(5) 0.058(4) Uani 1 1 d . . . . . C2 C 1.3098(12) 0.5493(15) 0.7050(4) 0.056(3) Uani 1 1 d . . . . . C3 C 1.2984(12) 0.6767(14) 0.6975(5) 0.059(4) Uani 1 1 d . . . . . C4 C 1.3728(14) 0.7782(16) 0.7039(5) 0.069(5) Uani 1 1 d . . . . . H4 H 1.446527 0.764673 0.714967 0.083 Uiso 1 1 calc R U . . . C5 C 1.3373(14) 0.8937(16) 0.6942(5) 0.071(5) Uani 1 1 d . . . . . H5 H 1.386057 0.961311 0.699983 0.086 Uiso 1 1 calc R U . . . C6 C 1.2339(14) 0.9169(16) 0.6765(5) 0.073(5) Uani 1 1 d . . . . . H6 H 1.212326 0.999811 0.670453 0.088 Uiso 1 1 calc R U . . . C7 C 1.1588(15) 0.8197(13) 0.6669(5) 0.065(5) Uani 1 1 d . . . . . H7 H 1.086736 0.835120 0.654535 0.078 Uiso 1 1 calc R U . . . C8 C 1.1956(13) 0.6976(14) 0.6766(5) 0.060(4) Uani 1 1 d . . . . . C9 C 1.3882(14) 0.4739(17) 0.7238(5) 0.070(4) Uani 1 1 d . . . . . H9 H 1.457376 0.507760 0.733634 0.084 Uiso 1 1 calc R U . . . C10 C 1.3695(15) 0.3543(17) 0.7284(5) 0.070(4) Uani 1 1 d . . . . . H10 H 1.424017 0.305493 0.742871 0.084 Uiso 1 1 calc R U . . . C11 C 1.2713(15) 0.2984(18) 0.7125(5) 0.072(4) Uani 1 1 d . . . . . H11 H 1.261267 0.212251 0.716053 0.086 Uiso 1 1 calc R U . . . C12 C 1.1879(15) 0.3659(16) 0.6916(5) 0.066(4) Uani 1 1 d . . . . . H12 H 1.122496 0.328204 0.679604 0.079 Uiso 1 1 calc R U . . . C13 C 1.0389(12) 0.5623(15) 0.6477(5) 0.058(4) Uani 1 1 d . . . . . C14 C 1.0182(11) 0.6191(14) 0.6130(4) 0.055(3) Uani 1 1 d . . . . . H14 H 1.067352 0.679378 0.606460 0.066 Uiso 1 1 calc R U . . . C15 C 0.9244(11) 0.5858(13) 0.5881(4) 0.055(3) Uani 1 1 d . . . . . H15 H 0.909791 0.623785 0.564760 0.066 Uiso 1 1 calc R U . . . C16 C 0.8517(12) 0.4956(13) 0.5981(4) 0.052(3) Uani 1 1 d . . . . . C17 C 0.8734(12) 0.4519(15) 0.6331(4) 0.059(4) Uani 1 1 d . . . . . H17 H 0.822150 0.396544 0.640732 0.071 Uiso 1 1 calc R U . . . C18 C 0.9645(11) 0.4824(14) 0.6580(4) 0.060(4) Uani 1 1 d . . . . . H18 H 0.975198 0.448418 0.681963 0.072 Uiso 1 1 calc R U . . . C19 C 0.7558(12) 0.4582(14) 0.5714(4) 0.053(3) Uani 1 1 d . . . . . C20 C 0.6647(11) 0.3998(13) 0.5837(5) 0.052(3) Uani 1 1 d . . . . . H20 H 0.660474 0.397092 0.608986 0.063 Uiso 1 1 calc R U . . . C21 C 0.5828(13) 0.3474(14) 0.5583(5) 0.058(3) Uani 1 1 d . . . . . H21 H 0.521166 0.311439 0.566456 0.070 Uiso 1 1 calc R U . . . C22 C 0.5888(14) 0.3465(14) 0.5227(5) 0.058(3) Uani 1 1 d . . . . . C23 C 0.6766(14) 0.3962(15) 0.5092(5) 0.066(4) Uani 1 1 d . . . . . H23 H 0.682068 0.388206 0.484125 0.080 Uiso 1 1 calc R U . . . C24 C 0.7576(12) 0.4589(14) 0.5333(4) 0.059(3) Uani 1 1 d . . . . . H24 H 0.813924 0.502029 0.524062 0.071 Uiso 1 1 calc R U . . . C25 C 0.4379(13) 0.3152(14) 0.4739(5) 0.056(4) Uani 1 1 d . . . . . C26 C 0.3942(12) 0.2305(14) 0.4464(4) 0.056(3) Uani 1 1 d . . . . . H26 H 0.422699 0.148826 0.446228 0.067 Uiso 1 1 calc R U . . . C27 C 0.3095(12) 0.2677(13) 0.4198(4) 0.053(3) Uani 1 1 d . . . . . H27 H 0.284600 0.214024 0.399836 0.063 Uiso 1 1 calc R U . . . C28 C 0.2592(12) 0.3843(13) 0.4216(5) 0.056(4) Uani 1 1 d . . . . . C29 C 0.1728(11) 0.4254(13) 0.3941(5) 0.058(4) Uani 1 1 d . . . . . H29 H 0.143641 0.370740 0.374882 0.070 Uiso 1 1 calc R U . . . C30 C 0.1317(12) 0.5417(14) 0.3950(5) 0.064(4) Uani 1 1 d . . . . . C31 C 0.1716(12) 0.6186(14) 0.4244(5) 0.064(4) Uani 1 1 d . . . . . H31 H 0.138221 0.697054 0.426211 0.077 Uiso 1 1 calc R U . . . C32 C 0.2558(12) 0.5855(12) 0.4502(5) 0.061(4) Uani 1 1 d . . . . . H32 H 0.282059 0.641807 0.469279 0.073 Uiso 1 1 calc R U . . . C33 C 0.3049(10) 0.4697(12) 0.4493(4) 0.048(3) Uani 1 1 d . . . . . C34 C 0.3937(12) 0.4299(14) 0.4762(5) 0.059(4) Uani 1 1 d . . . . . H34 H 0.422041 0.483401 0.495842 0.071 Uiso 1 1 calc R U . . . C35 C 0.0468(13) 0.5853(15) 0.3686(5) 0.070(4) Uani 1 1 d . . . . . O2 O 0.0254(8) 0.3909(8) 0.5019(3) 0.068(3) Uani 1 1 d . . . . . N3 N 0.6426(9) 0.0704(10) 0.6749(4) 0.057(3) Uani 1 1 d . . . . . N4 N -0.5281(12) 0.0363(15) 0.3518(4) 0.082(5) Uani 1 1 d . . . . . C36 C 0.7155(13) 0.1623(13) 0.6924(5) 0.054(4) Uani 1 1 d . . . . . C37 C 0.7032(13) 0.2891(14) 0.6925(5) 0.065(4) Uani 1 1 d . . . . . H37 H 0.637950 0.327442 0.680666 0.078 Uiso 1 1 calc R U . . . C38 C 0.7881(14) 0.3581(17) 0.7103(5) 0.072(5) Uani 1 1 d . . . . . H38 H 0.781384 0.445815 0.709491 0.087 Uiso 1 1 calc R U . . . C39 C 0.8825(15) 0.3083(17) 0.7293(6) 0.073(5) Uani 1 1 d . . . . . H39 H 0.938304 0.359721 0.742044 0.088 Uiso 1 1 calc R U . . . C40 C 0.8940(15) 0.1763(15) 0.7292(5) 0.069(4) Uani 1 1 d . . . . . H40 H 0.957757 0.137567 0.741947 0.083 Uiso 1 1 calc R U . . . C41 C 0.8105(13) 0.1069(15) 0.7102(5) 0.065(4) Uani 1 1 d . . . . . C42 C 0.8001(13) -0.0306(15) 0.7031(5) 0.070(5) Uani 1 1 d . . . . . C43 C 0.6969(12) -0.0448(14) 0.6826(5) 0.058(4) Uani 1 1 d . . . . . C44 C 0.6577(15) -0.1640(13) 0.6724(5) 0.063(4) Uani 1 1 d . . . . . H44 H 0.585993 -0.176243 0.659352 0.076 Uiso 1 1 calc R U . . . C45 C 0.7268(15) -0.2623(18) 0.6821(5) 0.078(5) Uani 1 1 d . . . . . H45 H 0.703133 -0.343486 0.674784 0.093 Uiso 1 1 calc R U . . . C46 C 0.8314(15) -0.2460(17) 0.7025(5) 0.078(5) Uani 1 1 d . . . . . H46 H 0.877303 -0.315589 0.709038 0.094 Uiso 1 1 calc R U . . . C47 C 0.8685(14) -0.1249(16) 0.7135(5) 0.070(5) Uani 1 1 d . . . . . H47 H 0.938627 -0.111442 0.727566 0.084 Uiso 1 1 calc R U . . . C48 C 0.5442(12) 0.0933(16) 0.6507(5) 0.057(4) Uani 1 1 d . . . . . C49 C 0.4738(13) 0.1812(13) 0.6600(5) 0.059(4) Uani 1 1 d . . . . . H49 H 0.489532 0.220263 0.683152 0.071 Uiso 1 1 calc R U . . . C50 C 0.3798(13) 0.2144(15) 0.6361(5) 0.061(4) Uani 1 1 d . . . . . H50 H 0.330330 0.272507 0.643544 0.073 Uiso 1 1 calc R U . . . C51 C 0.3577(12) 0.1619(15) 0.6008(5) 0.058(4) Uani 1 1 d . . . . . C52 C 0.2647(11) 0.2052(12) 0.5746(5) 0.048(3) Uani 1 1 d . . . . . C53 C 0.1710(11) 0.2511(13) 0.5858(5) 0.059(3) Uani 1 1 d . . . . . H53 H 0.161955 0.241892 0.610567 0.070 Uiso 1 1 calc R U . . . C54 C 0.0902(13) 0.3103(13) 0.5614(6) 0.064(4) Uani 1 1 d . . . . . H54 H 0.030292 0.347641 0.570131 0.076 Uiso 1 1 calc R U . . . C55 C 0.0956(13) 0.3154(13) 0.5253(6) 0.059(4) Uani 1 1 d . . . . . C56 C 0.1809(11) 0.2562(13) 0.5118(5) 0.058(3) Uani 1 1 d . . . . . H56 H 0.181301 0.250555 0.486256 0.069 Uiso 1 1 calc R U . . . C57 C 0.2656(11) 0.2057(11) 0.5370(4) 0.048(3) Uani 1 1 d . . . . . H57 H 0.326374 0.170185 0.528275 0.057 Uiso 1 1 calc R U . . . C58 C 0.4293(11) 0.0713(13) 0.5932(5) 0.057(4) Uani 1 1 d . . . . . H58 H 0.413979 0.028193 0.570664 0.069 Uiso 1 1 calc R U . . . C59 C 0.5210(12) 0.0421(14) 0.6171(4) 0.059(4) Uani 1 1 d . . . . . H59 H 0.570500 -0.016490 0.609909 0.071 Uiso 1 1 calc R U . . . C60 C -0.0583(13) 0.3443(14) 0.4767(5) 0.057(4) Uani 1 1 d . . . . . C61 C -0.1019(12) 0.4274(16) 0.4487(5) 0.066(4) Uani 1 1 d . . . . . H61 H -0.071646 0.508008 0.447826 0.079 Uiso 1 1 calc R U . . . C62 C -0.1857(12) 0.3925(14) 0.4235(5) 0.058(4) Uani 1 1 d . . . . . H62 H -0.213392 0.448583 0.404492 0.069 Uiso 1 1 calc R U . . . C63 C -0.2351(12) 0.2725(13) 0.4244(4) 0.051(3) Uani 1 1 d . . . . . C64 C -0.3246(12) 0.2341(15) 0.3979(4) 0.058(4) Uani 1 1 d . . . . . H64 H -0.352846 0.288621 0.378514 0.070 Uiso 1 1 calc R U . . . C65 C -0.3715(14) 0.1182(16) 0.3999(5) 0.064(4) Uani 1 1 d . . . . . C66 C -0.3256(14) 0.0331(16) 0.4298(5) 0.072(5) Uani 1 1 d . . . . . H66 H -0.355465 -0.047568 0.430924 0.087 Uiso 1 1 calc R U . . . C67 C -0.2406(12) 0.0703(13) 0.4557(5) 0.059(4) Uani 1 1 d . . . . . H67 H -0.212943 0.016508 0.475284 0.071 Uiso 1 1 calc R U . . . C68 C -0.1927(12) 0.1910(12) 0.4533(5) 0.051(3) Uani 1 1 d . . . . . C69 C -0.1017(12) 0.2285(14) 0.4796(5) 0.058(4) Uani 1 1 d . . . . . H69 H -0.071680 0.174236 0.498849 0.070 Uiso 1 1 calc R U . . . C70 C -0.4586(14) 0.0759(15) 0.3729(5) 0.066(4) Uani 1 1 d . . . . . O3 O 0.5223(9) 0.6193(10) 1.0001(3) 0.067(3) Uani 1 1 d . . . . . N5 N 0.9753(9) 0.9314(12) 0.8264(4) 0.056(3) Uani 1 1 d . . . . . N6 N 0.1085(12) 0.9551(17) 1.1509(5) 0.089(5) Uani 1 1 d . . . . . C71 C 1.0213(13) 0.8328(14) 0.8086(5) 0.056(4) Uani 1 1 d . . . . . C72 C 1.1067(12) 0.8843(16) 0.7929(5) 0.061(4) Uani 1 1 d . . . . . C73 C 1.1086(13) 1.0142(16) 0.7988(5) 0.063(4) Uani 1 1 d . . . . . C74 C 1.0287(12) 1.0412(16) 0.8212(5) 0.055(3) Uani 1 1 d . . . . . C75 C 1.0074(15) 1.1635(16) 0.8308(5) 0.068(4) Uani 1 1 d . . . . . H75 H 0.952242 1.181475 0.844998 0.081 Uiso 1 1 calc R U . . . C76 C 1.0685(14) 1.2556(16) 0.8192(5) 0.068(4) Uani 1 1 d . . . . . H76 H 1.053212 1.339758 0.823907 0.082 Uiso 1 1 calc R U . . . C77 C 1.1532(14) 1.2260(18) 0.8005(5) 0.068(4) Uani 1 1 d . . . . . H77 H 1.197111 1.291877 0.794076 0.081 Uiso 1 1 calc R U . . . C78 C 1.1774(13) 1.1089(16) 0.7907(5) 0.067(4) Uani 1 1 d . . . . . H78 H 1.238350 1.092380 0.778996 0.080 Uiso 1 1 calc R U . . . C79 C 1.1647(15) 0.8059(16) 0.7718(5) 0.070(4) Uani 1 1 d . . . . . H79 H 1.221477 0.836572 0.759890 0.084 Uiso 1 1 calc R U . . . C80 C 1.1344(15) 0.6865(16) 0.7697(6) 0.070(4) Uani 1 1 d . . . . . H80 H 1.170196 0.633919 0.754871 0.084 Uiso 1 1 calc R U . . . C81 C 1.0567(14) 0.6332(18) 0.7868(5) 0.071(4) Uani 1 1 d . . . . . H81 H 1.043817 0.546452 0.785092 0.086 Uiso 1 1 calc R U . . . C82 C 0.9970(14) 0.7073(15) 0.8068(5) 0.067(4) Uani 1 1 d . . . . . H82 H 0.941768 0.673463 0.818802 0.080 Uiso 1 1 calc R U . . . C83 C 0.8967(13) 0.9106(16) 0.8512(5) 0.058(4) Uani 1 1 d . . . . . C84 C 0.9129(11) 0.9635(15) 0.8854(4) 0.056(3) Uani 1 1 d . . . . . H84 H 0.971711 1.019714 0.892133 0.068 Uiso 1 1 calc R U . . . C85 C 0.8445(11) 0.9355(14) 0.9101(4) 0.054(3) Uani 1 1 d . . . . . H85 H 0.854667 0.975319 0.933240 0.065 Uiso 1 1 calc R U . . . C86 C 0.7586(13) 0.8472(14) 0.9012(5) 0.052(3) Uani 1 1 d . . . . . C87 C 0.7426(13) 0.8051(15) 0.8662(4) 0.057(4) Uani 1 1 d . . . . . H87 H 0.681272 0.753072 0.858683 0.069 Uiso 1 1 calc R U . . . C88 C 0.8086(13) 0.8321(14) 0.8408(5) 0.055(4) Uani 1 1 d . . . . . H88 H 0.794104 0.798023 0.816886 0.066 Uiso 1 1 calc R U . . . C89 C 0.6869(13) 0.8076(13) 0.9278(5) 0.049(3) Uani 1 1 d . . . . . C90 C 0.7269(13) 0.8071(14) 0.9649(5) 0.054(3) Uani 1 1 d . . . . . H90 H 0.795845 0.844213 0.973432 0.065 Uiso 1 1 calc R U . . . C91 C 0.6687(13) 0.7535(13) 0.9903(5) 0.056(3) Uani 1 1 d . . . . . H91 H 0.696124 0.755337 1.015715 0.067 Uiso 1 1 calc R U . . . C92 C 0.5717(14) 0.6990(14) 0.9770(5) 0.060(4) Uani 1 1 d . . . . . C93 C 0.5269(14) 0.6995(14) 0.9403(5) 0.062(4) Uani 1 1 d . . . . . H93 H 0.458796 0.660349 0.931963 0.074 Uiso 1 1 calc R U . . . C94 C 0.5840(11) 0.7590(13) 0.9158(4) 0.054(3) Uani 1 1 d . . . . . H94 H 0.551990 0.766150 0.890805 0.065 Uiso 1 1 calc R U . . . C95 C 0.4632(13) 0.6714(13) 1.0252(5) 0.052(3) Uani 1 1 d . . . . . C96 C 0.4185(12) 0.7861(14) 1.0227(4) 0.053(3) Uani 1 1 d . . . . . H96 H 0.429620 0.841168 1.003639 0.064 Uiso 1 1 calc R U . . . C97 C 0.3549(13) 0.8213(12) 1.0490(4) 0.049(3) Uani 1 1 d . . . . . C98 C 0.3040(11) 0.9404(13) 1.0481(5) 0.058(4) Uani 1 1 d . . . . . H98 H 0.312292 0.997127 1.029217 0.070 Uiso 1 1 calc R U . . . C99 C 0.2422(12) 0.9741(14) 1.0747(5) 0.063(4) Uani 1 1 d . . . . . H99 H 0.209813 1.053990 1.074199 0.076 Uiso 1 1 calc R U . . . C100 C 0.2281(13) 0.8897(15) 1.1023(5) 0.063(4) Uani 1 1 d . . . . . C101 C 0.2729(13) 0.7691(15) 1.1030(4) 0.058(4) Uani 1 1 d . . . . . H101 H 0.258574 0.711426 1.120985 0.070 Uiso 1 1 calc R U . . . C102 C 0.3376(13) 0.7348(14) 1.0778(4) 0.056(4) Uani 1 1 d . . . . . C103 C 0.3868(11) 0.6160(14) 1.0785(4) 0.050(3) Uani 1 1 d . . . . . H103 H 0.375424 0.557868 1.096681 0.059 Uiso 1 1 calc R U . . . C104 C 0.4513(11) 0.5842(13) 1.0529(4) 0.053(3) Uani 1 1 d . . . . . H104 H 0.486694 0.505930 1.053776 0.063 Uiso 1 1 calc R U . . . C105 C 0.1651(13) 0.9255(14) 1.1297(5) 0.065(4) Uani 1 1 d . . . . . O4 O 1.0214(9) 0.7456(9) 0.9995(3) 0.066(3) Uani 1 1 d . . . . . N7 N 1.4733(10) 0.4256(12) 0.8277(4) 0.061(3) Uani 1 1 d . . . . . N8 N 0.6161(13) 0.3909(13) 1.1497(4) 0.073(4) Uani 1 1 d . . . . . C106 C 1.5243(13) 0.5244(15) 0.8110(4) 0.057(4) Uani 1 1 d . . . . . C107 C 1.6093(14) 0.4715(17) 0.7956(5) 0.065(4) Uani 1 1 d . . . . . C108 C 1.6130(13) 0.3398(14) 0.8025(5) 0.053(3) Uani 1 1 d . . . . . C109 C 1.5234(13) 0.3160(15) 0.8215(4) 0.054(3) Uani 1 1 d . . . . . C110 C 1.4945(15) 0.1970(15) 0.8301(5) 0.067(4) Uani 1 1 d . . . . . H110 H 1.434926 0.182261 0.842642 0.080 Uiso 1 1 calc R U . . . C111 C 1.5566(16) 0.0992(18) 0.8196(5) 0.080(5) Uani 1 1 d . . . . . H111 H 1.538295 0.016453 0.824893 0.096 Uiso 1 1 calc R U . . . C112 C 1.6456(17) 0.1205(19) 0.8013(6) 0.086(6) Uani 1 1 d . . . . . H112 H 1.688536 0.052979 0.795262 0.104 Uiso 1 1 calc R U . . . C113 C 1.6696(16) 0.2374(17) 0.7923(5) 0.072(4) Uani 1 1 d . . . . . H113 H 1.726768 0.250353 0.778561 0.086 Uiso 1 1 calc R U . . . C114 C 1.6691(13) 0.5471(17) 0.7759(5) 0.067(4) Uani 1 1 d . . . . . H114 H 1.725336 0.511698 0.764700 0.080 Uiso 1 1 calc R U . . . C115 C 1.6483(16) 0.6758(16) 0.7723(5) 0.072(5) Uani 1 1 d . . . . . H115 H 1.689605 0.728198 0.759135 0.086 Uiso 1 1 calc R U . . . C116 C 1.5647(15) 0.7211(18) 0.7888(4) 0.067(4) Uani 1 1 d . . . . . H116 H 1.548994 0.807278 0.786925 0.080 Uiso 1 1 calc R U . . . C117 C 1.5028(14) 0.6477(15) 0.8079(5) 0.063(4) Uani 1 1 d . . . . . H117 H 1.445719 0.682921 0.818711 0.076 Uiso 1 1 calc R U . . . C118 C 1.3973(11) 0.4461(17) 0.8510(5) 0.060(4) Uani 1 1 d . . . . . C119 C 1.4103(12) 0.3936(15) 0.8862(5) 0.059(4) Uani 1 1 d . . . . . H119 H 1.466689 0.335091 0.893760 0.071 Uiso 1 1 calc R U . . . C120 C 1.3401(13) 0.4284(15) 0.9096(5) 0.063(4) Uani 1 1 d . . . . . H120 H 1.351652 0.394029 0.933499 0.076 Uiso 1 1 calc R U . . . C121 C 1.2543(11) 0.5097(12) 0.9006(5) 0.049(3) Uani 1 1 d . . . . . C122 C 1.2398(11) 0.5598(16) 0.8649(5) 0.061(4) Uani 1 1 d . . . . . H122 H 1.181652 0.616199 0.857446 0.073 Uiso 1 1 calc R U . . . C123 C 1.3084(11) 0.5284(16) 0.8406(5) 0.061(4) Uani 1 1 d . . . . . H123 H 1.295971 0.562197 0.816617 0.074 Uiso 1 1 calc R U . . . C124 C 1.1869(12) 0.5592(14) 0.9267(5) 0.055(3) Uani 1 1 d . . . . . C125 C 1.0843(12) 0.6111(14) 0.9151(5) 0.058(4) Uani 1 1 d . . . . . H125 H 1.054579 0.611490 0.889855 0.070 Uiso 1 1 calc R U . . . C126 C 1.0250(13) 0.6621(13) 0.9399(5) 0.055(3) Uani 1 1 d . . . . . H126 H 0.954250 0.694698 0.931542 0.066 Uiso 1 1 calc R U . . . C127 C 1.0674(13) 0.6663(14) 0.9768(5) 0.056(3) Uani 1 1 d . . . . . C128 C 1.1682(13) 0.6126(14) 0.9891(5) 0.064(4) Uani 1 1 d . . . . . H128 H 1.198503 0.614067 1.014289 0.077 Uiso 1 1 calc R U . . . C129 C 1.2237(11) 0.5574(12) 0.9645(4) 0.050(3) Uani 1 1 d . . . . . H129 H 1.290207 0.515869 0.973454 0.060 Uiso 1 1 calc R U . . . C130 C 0.9653(13) 0.6980(13) 1.0250(5) 0.058(4) Uani 1 1 d . . . . . C131 C 0.9173(11) 0.5831(12) 1.0229(5) 0.049(3) Uani 1 1 d . . . . . H131 H 0.928645 0.528408 1.003795 0.059 Uiso 1 1 calc R U . . . C132 C 0.8509(11) 0.5438(13) 1.0486(5) 0.054(3) Uani 1 1 d . . . . . C133 C 0.8025(12) 0.4290(13) 1.0475(5) 0.055(3) Uani 1 1 d . . . . . H133 H 0.810418 0.375338 1.027787 0.066 Uiso 1 1 calc R U . . . C134 C 0.7434(12) 0.3873(14) 1.0731(5) 0.059(4) Uani 1 1 d . . . . . H134 H 0.713588 0.306055 1.071904 0.070 Uiso 1 1 calc R U . . . C135 C 0.7284(12) 0.4712(13) 1.1018(5) 0.055(3) Uani 1 1 d . . . . . C136 C 0.7721(12) 0.5844(12) 1.1030(5) 0.054(3) Uani 1 1 d . . . . . H136 H 0.759233 0.640654 1.121527 0.065 Uiso 1 1 calc R U . . . C137 C 0.8383(11) 0.6224(14) 1.0768(5) 0.049(3) Uani 1 1 d . . . . . C138 C 0.8876(12) 0.7421(14) 1.0782(5) 0.058(4) Uani 1 1 d . . . . . H138 H 0.878976 0.796865 1.097530 0.069 Uiso 1 1 calc R U . . . C139 C 0.9455(12) 0.7788(13) 1.0529(5) 0.054(3) Uani 1 1 d . . . . . H139 H 0.973902 0.860705 1.053784 0.065 Uiso 1 1 calc R U . . . C140 C 0.6663(15) 0.4269(17) 1.1290(5) 0.071(5) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.054(6) 0.053(6) 0.103(7) -0.006(5) -0.017(5) 0.002(5) N1 0.032(5) 0.052(5) 0.089(8) -0.008(5) -0.003(5) -0.004(4) N2 0.051(8) 0.071(10) 0.125(12) 0.001(9) -0.008(7) 0.009(8) C1 0.025(5) 0.058(5) 0.093(10) -0.001(6) 0.013(5) 0.004(4) C2 0.031(6) 0.060(5) 0.078(9) -0.004(6) 0.012(5) 0.000(4) C3 0.026(6) 0.057(5) 0.093(11) -0.006(6) 0.009(6) -0.003(4) C4 0.040(7) 0.062(6) 0.102(13) -0.001(7) 0.001(8) -0.008(5) C5 0.052(8) 0.056(6) 0.101(13) -0.012(8) -0.001(8) -0.009(6) C6 0.059(8) 0.047(7) 0.107(13) -0.004(8) -0.005(8) -0.007(6) C7 0.047(8) 0.049(5) 0.094(12) -0.013(6) -0.004(8) -0.002(5) C8 0.034(6) 0.050(5) 0.094(11) -0.013(6) 0.003(6) -0.002(4) C9 0.045(7) 0.075(7) 0.085(11) -0.009(7) 0.000(7) 0.013(6) C10 0.060(9) 0.072(7) 0.074(11) -0.003(7) 0.000(7) 0.022(7) C11 0.074(9) 0.068(8) 0.068(10) -0.006(7) 0.000(8) 0.010(6) C12 0.055(8) 0.059(6) 0.082(11) -0.005(7) 0.003(7) -0.001(6) C13 0.031(6) 0.054(8) 0.084(8) -0.003(6) -0.002(5) -0.007(5) C14 0.030(6) 0.045(8) 0.089(8) 0.001(6) 0.009(5) 0.004(6) C15 0.032(6) 0.045(7) 0.086(8) 0.009(6) 0.003(5) 0.013(5) C16 0.033(6) 0.046(7) 0.076(6) -0.005(6) 0.004(5) 0.006(5) C17 0.033(7) 0.067(9) 0.076(7) 0.000(6) 0.002(5) -0.010(7) C18 0.038(7) 0.060(9) 0.078(8) -0.004(7) 0.001(5) -0.011(6) C19 0.029(6) 0.051(8) 0.075(6) 0.009(6) -0.002(5) 0.009(5) C20 0.028(6) 0.047(8) 0.081(7) -0.001(6) 0.008(5) 0.016(5) C21 0.029(7) 0.048(8) 0.094(7) 0.001(6) -0.001(6) 0.014(6) C22 0.043(7) 0.035(7) 0.090(7) -0.003(6) -0.009(5) 0.009(5) C23 0.057(8) 0.058(9) 0.079(8) -0.002(7) -0.003(6) 0.000(6) C24 0.044(8) 0.056(9) 0.074(6) 0.004(6) 0.002(5) 0.001(7) C25 0.034(7) 0.044(6) 0.086(8) 0.000(5) 0.000(5) -0.006(5) C26 0.045(8) 0.039(6) 0.081(8) 0.002(5) 0.004(6) -0.011(6) C27 0.045(8) 0.040(6) 0.073(8) -0.001(5) 0.008(5) -0.006(5) C28 0.036(7) 0.033(5) 0.096(9) -0.005(5) 0.002(6) -0.012(5) C29 0.032(7) 0.039(6) 0.101(9) 0.002(6) 0.002(6) -0.015(5) C30 0.033(7) 0.045(6) 0.111(9) 0.000(6) 0.000(6) -0.008(5) C31 0.031(7) 0.036(7) 0.122(10) -0.003(6) 0.004(6) -0.005(6) C32 0.034(7) 0.028(5) 0.118(10) -0.010(6) 0.003(6) -0.010(5) C33 0.020(6) 0.032(5) 0.095(8) -0.002(5) 0.013(5) -0.010(4) C34 0.035(7) 0.043(6) 0.096(10) -0.004(6) 0.001(6) -0.008(5) C35 0.036(7) 0.054(9) 0.116(10) 0.007(8) 0.001(6) -0.009(7) O2 0.038(5) 0.031(5) 0.126(7) -0.002(5) -0.012(5) 0.012(4) N3 0.030(5) 0.043(4) 0.094(8) -0.003(5) 0.002(5) 0.005(4) N4 0.054(9) 0.080(10) 0.104(10) 0.007(8) -0.010(7) -0.023(8) C36 0.035(6) 0.046(4) 0.077(10) 0.000(5) 0.001(6) 0.001(4) C37 0.040(8) 0.043(5) 0.113(13) 0.002(7) 0.012(7) -0.001(5) C38 0.058(8) 0.058(7) 0.099(12) 0.000(8) 0.007(8) -0.015(6) C39 0.053(8) 0.075(7) 0.092(13) -0.008(8) 0.009(8) -0.015(7) C40 0.045(8) 0.078(7) 0.078(11) 0.007(7) -0.007(7) -0.005(6) C41 0.041(6) 0.052(5) 0.095(11) -0.001(6) -0.005(6) 0.007(5) C42 0.040(6) 0.048(5) 0.115(12) 0.007(6) -0.008(7) 0.010(5) C43 0.039(6) 0.043(4) 0.089(10) 0.011(6) 0.002(6) 0.002(4) C44 0.053(8) 0.047(5) 0.089(12) 0.002(6) 0.011(8) -0.002(5) C45 0.063(9) 0.055(7) 0.113(13) 0.006(8) 0.009(8) 0.007(6) C46 0.060(8) 0.054(6) 0.119(14) 0.009(8) 0.008(8) 0.014(7) C47 0.044(8) 0.053(6) 0.111(13) 0.011(7) 0.008(8) 0.017(6) C48 0.027(5) 0.062(9) 0.082(7) -0.003(6) 0.006(5) 0.009(5) C49 0.031(6) 0.060(9) 0.084(8) -0.006(7) 0.005(6) 0.008(6) C50 0.041(7) 0.050(8) 0.089(7) -0.004(6) 0.002(6) 0.010(7) C51 0.028(6) 0.059(8) 0.087(7) -0.006(6) 0.005(5) 0.012(6) C52 0.024(5) 0.023(6) 0.096(6) -0.004(6) 0.002(5) 0.001(5) C53 0.025(6) 0.046(8) 0.103(8) 0.003(7) 0.007(6) 0.004(5) C54 0.034(7) 0.038(8) 0.115(7) -0.007(7) 0.002(7) 0.017(6) C55 0.031(7) 0.028(7) 0.114(7) 0.000(6) -0.001(6) 0.015(5) C56 0.028(6) 0.038(7) 0.104(8) 0.001(7) 0.000(6) 0.007(5) C57 0.030(6) 0.012(5) 0.098(6) -0.006(6) 0.000(5) 0.001(5) C58 0.028(6) 0.051(8) 0.089(8) -0.013(7) -0.001(5) 0.009(6) C59 0.034(7) 0.048(8) 0.090(8) -0.006(6) -0.001(5) 0.012(6) C60 0.032(7) 0.044(6) 0.094(9) -0.003(5) 0.008(5) 0.002(5) C61 0.028(7) 0.058(8) 0.110(10) 0.015(7) 0.005(6) -0.012(6) C62 0.029(7) 0.034(6) 0.107(10) 0.001(6) 0.006(6) 0.004(5) C63 0.031(7) 0.041(6) 0.078(8) 0.002(5) 0.003(5) 0.000(5) C64 0.040(8) 0.058(7) 0.073(9) -0.001(6) 0.001(6) -0.007(6) C65 0.054(8) 0.061(7) 0.074(9) -0.003(6) 0.003(6) -0.012(6) C66 0.060(10) 0.060(8) 0.090(10) 0.005(7) -0.004(6) -0.016(7) C67 0.047(8) 0.040(6) 0.086(9) -0.001(6) 0.002(6) 0.001(5) C68 0.027(7) 0.041(6) 0.085(8) 0.002(5) 0.005(5) 0.006(5) C69 0.032(7) 0.044(6) 0.093(9) 0.007(6) -0.004(6) 0.003(5) C70 0.053(9) 0.052(9) 0.088(9) 0.009(7) -0.005(6) -0.011(7) O3 0.055(7) 0.054(6) 0.093(7) 0.004(5) 0.017(5) 0.006(5) N5 0.031(6) 0.063(5) 0.074(7) 0.001(5) 0.002(5) -0.002(5) N6 0.046(9) 0.098(12) 0.121(12) -0.014(9) 0.015(8) 0.016(8) C71 0.035(8) 0.069(5) 0.062(9) 0.000(6) 0.001(6) 0.001(5) C72 0.032(8) 0.068(5) 0.082(10) 0.008(7) 0.006(6) 0.004(6) C73 0.035(8) 0.066(5) 0.087(11) 0.011(7) 0.006(7) 0.004(6) C74 0.026(7) 0.062(5) 0.074(10) 0.010(6) -0.005(6) -0.001(5) C75 0.047(10) 0.063(6) 0.089(13) 0.000(7) 0.001(8) -0.006(6) C76 0.051(9) 0.054(7) 0.096(12) -0.003(8) 0.003(8) -0.003(6) C77 0.050(9) 0.067(6) 0.083(11) 0.010(8) 0.001(7) -0.001(7) C78 0.034(8) 0.069(6) 0.096(13) 0.010(7) 0.007(8) 0.002(6) C79 0.050(10) 0.079(7) 0.083(12) 0.011(8) 0.015(8) 0.016(7) C80 0.051(10) 0.071(7) 0.086(12) 0.018(7) 0.004(8) 0.026(7) C81 0.056(10) 0.064(8) 0.090(12) -0.001(8) 0.002(8) 0.002(7) C82 0.043(9) 0.066(6) 0.087(12) 0.009(7) -0.003(7) 0.009(6) C83 0.036(7) 0.067(9) 0.068(7) 0.007(6) 0.003(5) -0.001(6) C84 0.025(7) 0.063(9) 0.079(7) -0.002(6) 0.000(5) -0.002(6) C85 0.029(7) 0.057(8) 0.072(8) 0.000(6) -0.001(6) 0.005(5) C86 0.034(7) 0.054(7) 0.065(6) 0.007(6) 0.002(5) 0.002(6) C87 0.038(8) 0.066(9) 0.065(6) 0.005(6) 0.002(6) 0.003(7) C88 0.040(7) 0.065(9) 0.056(7) 0.004(6) -0.002(6) 0.000(6) C89 0.034(6) 0.046(7) 0.066(6) -0.002(6) 0.005(5) 0.005(6) C90 0.042(8) 0.053(8) 0.067(6) -0.006(6) 0.005(5) 0.004(7) C91 0.047(7) 0.046(8) 0.076(7) -0.004(6) 0.015(6) 0.013(6) C92 0.048(7) 0.050(8) 0.083(7) 0.005(6) 0.012(5) 0.007(6) C93 0.044(8) 0.056(9) 0.086(7) 0.002(7) 0.011(6) 0.003(7) C94 0.030(6) 0.056(9) 0.075(7) 0.005(6) 0.001(5) 0.008(6) C95 0.029(8) 0.043(6) 0.081(9) 0.000(5) 0.001(6) -0.007(5) C96 0.042(8) 0.046(6) 0.068(9) 0.004(6) -0.001(6) 0.001(6) C97 0.040(9) 0.039(6) 0.062(8) -0.001(5) -0.007(6) -0.001(5) C98 0.030(8) 0.038(6) 0.105(10) 0.001(6) 0.009(7) -0.006(6) C99 0.037(9) 0.040(7) 0.112(11) -0.003(6) 0.012(7) 0.001(6) C100 0.037(9) 0.050(7) 0.101(10) -0.004(6) 0.007(7) -0.003(6) C101 0.053(10) 0.056(7) 0.062(9) 0.000(6) 0.001(7) 0.008(7) C102 0.055(10) 0.044(6) 0.069(9) 0.001(5) 0.007(7) 0.000(6) C103 0.030(8) 0.041(6) 0.073(9) 0.001(5) -0.004(6) -0.005(5) C104 0.023(7) 0.041(7) 0.092(9) 0.008(6) 0.004(6) 0.000(6) C105 0.043(9) 0.042(8) 0.108(10) -0.006(7) 0.011(7) -0.004(7) O4 0.050(6) 0.044(5) 0.108(7) 0.000(5) 0.028(5) 0.003(5) N7 0.036(6) 0.062(5) 0.084(8) 0.000(6) 0.009(5) 0.007(5) N8 0.070(10) 0.052(8) 0.099(11) 0.005(7) 0.020(8) -0.007(7) C106 0.042(8) 0.062(5) 0.065(10) -0.001(6) 0.003(6) 0.004(6) C107 0.047(9) 0.072(6) 0.075(10) 0.000(7) 0.010(7) 0.011(6) C108 0.030(7) 0.069(5) 0.055(9) -0.008(6) -0.010(6) 0.008(5) C109 0.039(8) 0.064(5) 0.053(9) -0.003(6) -0.008(6) 0.008(5) C110 0.053(10) 0.064(6) 0.080(12) -0.007(7) 0.002(8) 0.002(6) C111 0.085(12) 0.071(7) 0.085(13) -0.005(9) 0.020(10) 0.011(8) C112 0.080(12) 0.074(7) 0.108(15) 0.005(10) 0.026(10) 0.023(9) C113 0.074(11) 0.074(7) 0.068(11) 0.003(8) 0.011(8) 0.024(7) C114 0.039(9) 0.083(7) 0.073(11) 0.000(8) -0.001(7) -0.001(7) C115 0.062(11) 0.074(7) 0.076(12) -0.014(7) 0.002(8) -0.013(7) C116 0.068(11) 0.063(8) 0.065(11) -0.009(7) 0.003(7) -0.012(7) C117 0.040(9) 0.060(6) 0.084(12) 0.001(7) -0.005(7) 0.003(6) C118 0.018(6) 0.067(9) 0.095(8) 0.006(7) 0.007(6) 0.007(6) C119 0.025(7) 0.061(9) 0.090(8) 0.000(7) 0.006(6) 0.008(6) C120 0.044(8) 0.058(9) 0.087(9) -0.002(7) 0.010(7) 0.018(6) C121 0.022(6) 0.035(7) 0.088(7) -0.007(5) 0.006(6) -0.003(5) C122 0.011(6) 0.082(11) 0.088(8) 0.003(7) 0.003(6) 0.007(6) C123 0.027(7) 0.071(9) 0.084(8) 0.004(7) 0.004(6) 0.012(6) C124 0.025(6) 0.054(8) 0.085(6) 0.000(7) 0.006(5) 0.008(6) C125 0.033(6) 0.055(9) 0.084(7) -0.001(7) 0.002(6) 0.013(6) C126 0.026(7) 0.039(8) 0.101(7) -0.001(7) 0.013(6) 0.001(6) C127 0.041(7) 0.038(7) 0.093(7) 0.005(6) 0.023(6) 0.000(6) C128 0.045(7) 0.054(9) 0.092(8) -0.002(7) 0.011(6) 0.002(6) C129 0.023(7) 0.037(7) 0.088(6) -0.004(6) -0.001(5) -0.007(5) C130 0.043(9) 0.037(6) 0.095(9) -0.005(5) 0.019(7) 0.000(6) C131 0.028(7) 0.031(5) 0.088(9) -0.005(5) 0.009(6) 0.008(5) C132 0.027(7) 0.048(6) 0.087(9) -0.006(5) 0.007(6) -0.004(5) C133 0.036(8) 0.044(6) 0.082(9) -0.003(6) 0.000(6) -0.003(6) C134 0.030(8) 0.045(7) 0.099(9) -0.007(6) 0.005(7) -0.013(6) C135 0.038(8) 0.038(5) 0.089(9) 0.007(5) 0.006(7) 0.004(6) C136 0.034(8) 0.034(5) 0.095(10) -0.004(6) 0.015(7) 0.011(5) C137 0.020(7) 0.042(6) 0.085(8) -0.002(5) 0.004(6) 0.007(5) C138 0.041(9) 0.040(6) 0.090(9) -0.001(6) 0.008(7) 0.003(6) C139 0.039(8) 0.031(6) 0.091(9) -0.008(5) 0.008(7) -0.002(6) C140 0.054(10) 0.066(10) 0.093(10) 0.012(8) 0.010(8) -0.002(8) 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' 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 C25 O1 C22 119.0(11) . . ? C1 N1 C13 124.0(13) . . ? C8 N1 C1 109.3(12) . . ? C8 N1 C13 126.1(13) . . ? N1 C1 C2 106.7(13) . . ? C12 C1 N1 129.8(15) . . ? C12 C1 C2 123.4(15) . . ? C3 C2 C1 106.9(14) . . ? C9 C2 C1 116.7(15) . . ? C9 C2 C3 136.3(16) . . ? C2 C3 C4 132.5(15) . . ? C8 C3 C2 108.7(14) . . ? C8 C3 C4 118.4(15) . . ? C3 C4 H4 120.4 . . ? C5 C4 C3 119.3(16) . . ? C5 C4 H4 120.4 . . ? C4 C5 H5 118.7 . . ? C4 C5 C6 122.5(17) . . ? C6 C5 H5 118.7 . . ? C5 C6 H6 119.5 . . ? C5 C6 C7 121.0(16) . . ? C7 C6 H6 119.5 . . ? C6 C7 H7 121.5 . . ? C6 C7 C8 117.0(16) . . ? C8 C7 H7 121.5 . . ? N1 C8 C3 108.3(14) . . ? N1 C8 C7 130.3(15) . . ? C3 C8 C7 121.1(15) . . ? C2 C9 H9 119.3 . . ? C10 C9 C2 121.4(18) . . ? C10 C9 H9 119.3 . . ? C9 C10 H10 119.3 . . ? C9 C10 C11 121.4(18) . . ? C11 C10 H10 119.3 . . ? C10 C11 H11 119.1 . . ? C12 C11 C10 121.7(19) . . ? C12 C11 H11 119.1 . . ? C1 C12 C11 115.1(17) . . ? C1 C12 H12 122.5 . . ? C11 C12 H12 122.5 . . ? C14 C13 N1 120.0(14) . . ? C18 C13 N1 119.9(15) . . ? C18 C13 C14 120.1(15) . . ? C13 C14 H14 120.2 . . ? C15 C14 C13 119.6(14) . . ? C15 C14 H14 120.2 . . ? C14 C15 H15 120.1 . . ? C14 C15 C16 119.9(15) . . ? C16 C15 H15 120.1 . . ? C15 C16 C19 119.5(14) . . ? C17 C16 C15 116.8(14) . . ? C17 C16 C19 123.7(14) . . ? C16 C17 H17 117.7 . . ? C16 C17 C18 124.6(15) . . ? C18 C17 H17 117.7 . . ? C13 C18 C17 118.7(16) . . ? C13 C18 H18 120.6 . . ? C17 C18 H18 120.6 . . ? C20 C19 C16 119.9(14) . . ? C24 C19 C16 121.6(14) . . ? C24 C19 C20 117.6(14) . . ? C19 C20 H20 120.3 . . ? C21 C20 C19 119.5(16) . . ? C21 C20 H20 120.3 . . ? C20 C21 H21 119.3 . . ? C22 C21 C20 121.3(17) . . ? C22 C21 H21 119.3 . . ? C21 C22 O1 117.9(16) . . ? C21 C22 C23 122.1(17) . . ? C23 C22 O1 117.9(16) . . ? C22 C23 H23 120.6 . . ? C22 C23 C24 118.8(17) . . ? C24 C23 H23 120.6 . . ? C19 C24 H24 119.8 . . ? C23 C24 C19 120.3(15) . . ? C23 C24 H24 119.8 . . ? O1 C25 C26 113.9(13) . . ? C34 C25 O1 124.0(15) . . ? C34 C25 C26 121.7(15) . . ? C25 C26 H26 120.4 . . ? C27 C26 C25 119.1(14) . . ? C27 C26 H26 120.4 . . ? C26 C27 H27 119.5 . . ? C26 C27 C28 121.0(15) . . ? C28 C27 H27 119.5 . . ? C27 C28 C29 122.0(15) . . ? C27 C28 C33 119.0(14) . . ? C29 C28 C33 118.6(13) . . ? C28 C29 H29 119.6 . . ? C30 C29 C28 120.8(15) . . ? C30 C29 H29 119.6 . . ? C29 C30 C31 118.8(16) . . ? C29 C30 C35 122.5(16) . . ? C31 C30 C35 118.6(15) . . ? C30 C31 H31 118.9 . . ? C32 C31 C30 122.3(15) . . ? C32 C31 H31 118.9 . . ? C31 C32 H32 119.6 . . ? C31 C32 C33 120.9(16) . . ? C33 C32 H32 119.6 . . ? C28 C33 C34 118.7(13) . . ? C32 C33 C28 118.2(14) . . ? C32 C33 C34 122.9(15) . . ? C25 C34 C33 120.0(15) . . ? C25 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? N2 C35 C30 177(2) . . ? C60 O2 C55 122.5(11) . . ? C43 N3 C36 105.9(12) . . ? C48 N3 C36 125.8(13) . . ? C48 N3 C43 127.7(13) . . ? C37 C36 N3 129.2(15) . . ? C37 C36 C41 120.8(15) . . ? C41 C36 N3 110.1(13) . . ? C36 C37 H37 121.1 . . ? C38 C37 C36 117.7(17) . . ? C38 C37 H37 121.1 . . ? C37 C38 H38 118.0 . . ? C37 C38 C39 124.0(18) . . ? C39 C38 H38 118.0 . . ? C38 C39 H39 121.2 . . ? C38 C39 C40 117.7(18) . . ? C40 C39 H39 121.2 . . ? C39 C40 H40 120.8 . . ? C41 C40 C39 118.5(17) . . ? C41 C40 H40 120.8 . . ? C36 C41 C42 107.4(14) . . ? C40 C41 C36 121.3(15) . . ? C40 C41 C42 131.4(15) . . ? C43 C42 C41 104.4(13) . . ? C47 C42 C41 131.6(16) . . ? C47 C42 C43 123.9(16) . . ? C42 C43 N3 112.2(14) . . ? C42 C43 C44 119.8(15) . . ? C44 C43 N3 128.0(14) . . ? C43 C44 H44 121.2 . . ? C45 C44 C43 117.5(17) . . ? C45 C44 H44 121.2 . . ? C44 C45 H45 119.1 . . ? C44 C45 C46 121.8(18) . . ? C46 C45 H45 119.1 . . ? C45 C46 H46 120.1 . . ? C45 C46 C47 119.8(17) . . ? C47 C46 H46 120.1 . . ? C42 C47 C46 117.1(17) . . ? C42 C47 H47 121.5 . . ? C46 C47 H47 121.5 . . ? C49 C48 N3 118.8(15) . . ? C59 C48 N3 123.0(14) . . ? C59 C48 C49 117.8(15) . . ? C48 C49 H49 119.3 . . ? C48 C49 C50 121.5(17) . . ? C50 C49 H49 119.3 . . ? C49 C50 H50 119.9 . . ? C49 C50 C51 120.1(15) . . ? C51 C50 H50 119.9 . . ? C50 C51 C52 120.2(14) . . ? C58 C51 C50 116.2(15) . . ? C58 C51 C52 123.7(16) . . ? C53 C52 C51 121.5(16) . . ? C53 C52 C57 116.3(14) . . ? C57 C52 C51 122.2(14) . . ? C52 C53 H53 119.5 . . ? C52 C53 C54 121.1(17) . . ? C54 C53 H53 119.5 . . ? C53 C54 H54 119.4 . . ? C55 C54 C53 121.1(16) . . ? C55 C54 H54 119.4 . . ? O2 C55 C56 118.4(17) . . ? C54 C55 O2 121.1(14) . . ? C54 C55 C56 120.1(15) . . ? C55 C56 H56 121.1 . . ? C57 C56 C55 117.8(16) . . ? C57 C56 H56 121.1 . . ? C52 C57 C56 122.8(14) . . ? C52 C57 H57 118.6 . . ? C56 C57 H57 118.6 . . ? C51 C58 H58 119.0 . . ? C59 C58 C51 121.9(16) . . ? C59 C58 H58 119.0 . . ? C48 C59 C58 122.3(15) . . ? C48 C59 H59 118.8 . . ? C58 C59 H59 118.8 . . ? O2 C60 C61 115.0(14) . . ? C69 C60 O2 122.9(15) . . ? C69 C60 C61 121.9(15) . . ? C60 C61 H61 120.1 . . ? C62 C61 C60 119.8(15) . . ? C62 C61 H61 120.1 . . ? C61 C62 H62 119.1 . . ? C61 C62 C63 121.7(16) . . ? C63 C62 H62 119.1 . . ? C64 C63 C62 122.5(15) . . ? C64 C63 C68 119.6(14) . . ? C68 C63 C62 117.9(13) . . ? C63 C64 H64 119.5 . . ? C65 C64 C63 120.9(15) . . ? C65 C64 H64 119.5 . . ? C64 C65 C66 119.1(15) . . ? C64 C65 C70 121.9(16) . . ? C70 C65 C66 118.8(15) . . ? C65 C66 H66 119.9 . . ? C67 C66 C65 120.2(15) . . ? C67 C66 H66 119.9 . . ? C66 C67 H67 120.0 . . ? C66 C67 C68 120.0(15) . . ? C68 C67 H67 120.0 . . ? C63 C68 C67 120.1(14) . . ? C63 C68 C69 119.8(13) . . ? C69 C68 C67 120.1(14) . . ? C60 C69 C68 118.8(15) . . ? C60 C69 H69 120.6 . . ? C68 C69 H69 120.6 . . ? N4 C70 C65 176.8(19) . . ? C95 O3 C92 119.0(12) . . ? C71 N5 C83 122.6(13) . . ? C74 N5 C71 109.7(13) . . ? C74 N5 C83 127.0(14) . . ? C72 C71 N5 106.5(14) . . ? C82 C71 N5 130.7(16) . . ? C82 C71 C72 122.7(16) . . ? C71 C72 C73 108.8(15) . . ? C71 C72 C79 118.5(16) . . ? C73 C72 C79 132.2(16) . . ? C72 C73 C74 107.2(15) . . ? C78 C73 C72 133.3(16) . . ? C78 C73 C74 119.0(16) . . ? N5 C74 C73 107.5(15) . . ? N5 C74 C75 130.8(15) . . ? C75 C74 C73 121.2(16) . . ? C74 C75 H75 121.1 . . ? C76 C75 C74 117.9(17) . . ? C76 C75 H75 121.1 . . ? C75 C76 H76 120.1 . . ? C75 C76 C77 119.8(16) . . ? C77 C76 H76 120.1 . . ? C76 C77 H77 117.8 . . ? C78 C77 C76 124.4(18) . . ? C78 C77 H77 117.8 . . ? C73 C78 H78 121.6 . . ? C77 C78 C73 116.9(16) . . ? C77 C78 H78 121.6 . . ? C72 C79 H79 122.0 . . ? C80 C79 C72 116.0(18) . . ? C80 C79 H79 122.0 . . ? C79 C80 H80 116.9 . . ? C79 C80 C81 126(2) . . ? C81 C80 H80 116.9 . . ? C80 C81 H81 120.4 . . ? C80 C81 C82 119.2(18) . . ? C82 C81 H81 120.4 . . ? C71 C82 H82 121.4 . . ? C81 C82 C71 117.2(18) . . ? C81 C82 H82 121.4 . . ? C84 C83 N5 120.3(15) . . ? C84 C83 C88 119.8(16) . . ? C88 C83 N5 119.7(16) . . ? C83 C84 H84 119.7 . . ? C83 C84 C85 120.6(15) . . ? C85 C84 H84 119.7 . . ? C84 C85 H85 119.7 . . ? C84 C85 C86 120.6(15) . . ? C86 C85 H85 119.7 . . ? C85 C86 C89 122.7(15) . . ? C87 C86 C85 115.6(15) . . ? C87 C86 C89 121.7(15) . . ? C86 C87 H87 117.5 . . ? C86 C87 C88 125.0(17) . . ? C88 C87 H87 117.5 . . ? C83 C88 H88 121.0 . . ? C87 C88 C83 118.0(16) . . ? C87 C88 H88 121.0 . . ? C90 C89 C86 120.2(15) . . ? C94 C89 C86 120.9(15) . . ? C94 C89 C90 118.6(15) . . ? C89 C90 H90 119.0 . . ? C89 C90 C91 122.0(16) . . ? C91 C90 H90 119.0 . . ? C90 C91 H91 121.3 . . ? C92 C91 C90 117.4(17) . . ? C92 C91 H91 121.3 . . ? C91 C92 O3 119.2(16) . . ? C91 C92 C93 122.9(17) . . ? C93 C92 O3 117.0(15) . . ? C92 C93 H93 120.7 . . ? C92 C93 C94 118.6(16) . . ? C94 C93 H93 120.7 . . ? C89 C94 C93 120.3(16) . . ? C89 C94 H94 119.9 . . ? C93 C94 H94 119.9 . . ? O3 C95 C104 110.2(13) . . ? C96 C95 O3 125.1(16) . . ? C96 C95 C104 124.6(16) . . ? C95 C96 H96 121.1 . . ? C95 C96 C97 117.9(15) . . ? C97 C96 H96 121.1 . . ? C96 C97 C98 121.5(15) . . ? C96 C97 C102 120.2(13) . . ? C98 C97 C102 118.3(15) . . ? C97 C98 H98 119.7 . . ? C99 C98 C97 120.7(16) . . ? C99 C98 H98 119.7 . . ? C98 C99 H99 120.1 . . ? C98 C99 C100 119.8(15) . . ? C100 C99 H99 120.1 . . ? C99 C100 C101 121.1(16) . . ? C99 C100 C105 119.4(15) . . ? C101 C100 C105 119.5(16) . . ? C100 C101 H101 119.9 . . ? C102 C101 C100 120.2(16) . . ? C102 C101 H101 119.9 . . ? C101 C102 C97 119.8(15) . . ? C101 C102 C103 121.7(15) . . ? C103 C102 C97 118.5(14) . . ? C102 C103 H103 119.7 . . ? C104 C103 C102 120.5(15) . . ? C104 C103 H103 119.7 . . ? C95 C104 H104 120.9 . . ? C103 C104 C95 118.3(14) . . ? C103 C104 H104 120.9 . . ? N6 C105 C100 176.6(19) . . ? C130 O4 C127 119.8(11) . . ? C109 N7 C106 109.0(13) . . ? C109 N7 C118 127.5(15) . . ? C118 N7 C106 122.7(14) . . ? C107 C106 N7 106.8(14) . . ? C117 C106 N7 132.3(16) . . ? C117 C106 C107 120.9(17) . . ? C106 C107 C108 109.3(16) . . ? C114 C107 C106 118.6(16) . . ? C114 C107 C108 132.0(16) . . ? C109 C108 C107 105.1(14) . . ? C113 C108 C107 137.1(17) . . ? C113 C108 C109 117.3(16) . . ? N7 C109 C108 109.6(14) . . ? N7 C109 C110 128.3(16) . . ? C110 C109 C108 122.0(15) . . ? C109 C110 H110 121.3 . . ? C109 C110 C111 117.3(18) . . ? C111 C110 H110 121.3 . . ? C110 C111 H111 119.2 . . ? C110 C111 C112 121.6(19) . . ? C112 C111 H111 119.2 . . ? C111 C112 H112 120.2 . . ? C113 C112 C111 119.6(19) . . ? C113 C112 H112 120.2 . . ? C108 C113 H113 119.0 . . ? C112 C113 C108 122.1(18) . . ? C112 C113 H113 119.0 . . ? C107 C114 H114 119.3 . . ? C107 C114 C115 121.5(18) . . ? C115 C114 H114 119.3 . . ? C114 C115 H115 121.8 . . ? C116 C115 C114 116.4(19) . . ? C116 C115 H115 121.8 . . ? C115 C116 H116 118.3 . . ? C115 C116 C117 123.3(19) . . ? C117 C116 H116 118.3 . . ? C106 C117 C116 119.3(18) . . ? C106 C117 H117 120.4 . . ? C116 C117 H117 120.4 . . ? N7 C118 C119 121.7(14) . . ? N7 C118 C123 120.1(16) . . ? C119 C118 C123 118.0(15) . . ? C118 C119 H119 120.4 . . ? C120 C119 C118 119.2(15) . . ? C120 C119 H119 120.4 . . ? C119 C120 H120 117.9 . . ? C121 C120 C119 124.3(17) . . ? C121 C120 H120 117.9 . . ? C120 C121 C122 116.4(14) . . ? C120 C121 C124 124.7(16) . . ? C122 C121 C124 118.5(13) . . ? C121 C122 H122 119.3 . . ? C123 C122 C121 121.5(15) . . ? C123 C122 H122 119.3 . . ? C118 C123 H123 119.7 . . ? C122 C123 C118 120.6(16) . . ? C122 C123 H123 119.7 . . ? C125 C124 C121 122.1(16) . . ? C125 C124 C129 116.3(15) . . ? C129 C124 C121 121.6(13) . . ? C124 C125 H125 119.5 . . ? C126 C125 C124 121.0(16) . . ? C126 C125 H125 119.5 . . ? C125 C126 H126 119.5 . . ? C127 C126 C125 121.0(15) . . ? C127 C126 H126 119.5 . . ? O4 C127 C128 119.9(17) . . ? C126 C127 O4 119.5(15) . . ? C126 C127 C128 119.1(16) . . ? C127 C128 H128 120.3 . . ? C129 C128 C127 119.4(17) . . ? C129 C128 H128 120.3 . . ? C124 C129 H129 118.5 . . ? C128 C129 C124 123.1(15) . . ? C128 C129 H129 118.5 . . ? O4 C130 C131 124.4(15) . . ? O4 C130 C139 116.7(13) . . ? C131 C130 C139 118.4(15) . . ? C130 C131 H131 119.2 . . ? C130 C131 C132 121.6(14) . . ? C132 C131 H131 119.2 . . ? C133 C132 C131 123.2(15) . . ? C133 C132 C137 118.2(15) . . ? C137 C132 C131 118.5(14) . . ? C132 C133 H133 118.1 . . ? C134 C133 C132 123.8(16) . . ? C134 C133 H133 118.1 . . ? C133 C134 H134 121.3 . . ? C133 C134 C135 117.4(14) . . ? C135 C134 H134 121.3 . . ? C134 C135 C140 117.4(14) . . ? C136 C135 C134 120.0(16) . . ? C136 C135 C140 122.6(16) . . ? C135 C136 H136 119.5 . . ? C135 C136 C137 121.0(15) . . ? C137 C136 H136 119.5 . . ? C132 C137 C136 119.4(14) . . ? C132 C137 C138 118.8(14) . . ? C138 C137 C136 121.7(14) . . ? C137 C138 H138 119.2 . . ? C139 C138 C137 121.5(15) . . ? C139 C138 H138 119.3 . . ? C130 C139 H139 119.5 . . ? C138 C139 C130 121.0(14) . . ? C138 C139 H139 119.5 . . ? N8 C140 C135 178(2) . . ? 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 O1 C22 1.407(19) . ? O1 C25 1.385(19) . ? N1 C1 1.399(19) . ? N1 C8 1.392(18) . ? N1 C13 1.442(19) . ? N2 C35 1.15(2) . ? C1 C2 1.45(2) . ? C1 C12 1.38(2) . ? C2 C3 1.41(2) . ? C2 C9 1.37(2) . ? C3 C4 1.43(2) . ? C3 C8 1.40(2) . ? C4 H4 0.9500 . ? C4 C5 1.35(2) . ? C5 H5 0.9500 . ? C5 C6 1.37(2) . ? C6 H6 0.9500 . ? C6 C7 1.41(2) . ? C7 H7 0.9500 . ? C7 C8 1.42(2) . ? C9 H9 0.9500 . ? C9 C10 1.33(2) . ? C10 H10 0.9500 . ? C10 C11 1.40(3) . ? C11 H11 0.9500 . ? C11 C12 1.39(2) . ? C12 H12 0.9500 . ? C13 C14 1.41(2) . ? C13 C18 1.36(2) . ? C14 H14 0.9500 . ? C14 C15 1.41(2) . ? C15 H15 0.9500 . ? C15 C16 1.42(2) . ? C16 C17 1.37(2) . ? C16 C19 1.47(2) . ? C17 H17 0.9500 . ? C17 C18 1.38(2) . ? C18 H18 0.9500 . ? C19 C20 1.43(2) . ? C19 C24 1.42(2) . ? C20 H20 0.9500 . ? C20 C21 1.39(2) . ? C21 H21 0.9500 . ? C21 C22 1.34(2) . ? C22 C23 1.38(2) . ? C23 H23 0.9500 . ? C23 C24 1.40(2) . ? C24 H24 0.9500 . ? C25 C26 1.41(2) . ? C25 C34 1.36(2) . ? C26 H26 0.9500 . ? C26 C27 1.38(2) . ? C27 H27 0.9500 . ? C27 C28 1.41(2) . ? C28 C29 1.42(2) . ? C28 C33 1.43(2) . ? C29 H29 0.9500 . ? C29 C30 1.36(2) . ? C30 C31 1.40(2) . ? C30 C35 1.40(2) . ? C31 H31 0.9500 . ? C31 C32 1.34(2) . ? C32 H32 0.9500 . ? C32 C33 1.394(19) . ? C33 C34 1.43(2) . ? C34 H34 0.9500 . ? O2 C55 1.389(18) . ? O2 C60 1.372(19) . ? N3 C36 1.424(18) . ? N3 C43 1.420(18) . ? N3 C48 1.414(19) . ? N4 C70 1.148(19) . ? C36 C37 1.377(19) . ? C36 C41 1.39(2) . ? C37 H37 0.9500 . ? C37 C38 1.37(2) . ? C38 H38 0.9500 . ? C38 C39 1.37(2) . ? C39 H39 0.9500 . ? C39 C40 1.43(2) . ? C40 H40 0.9500 . ? C40 C41 1.37(2) . ? C41 C42 1.51(2) . ? C42 C43 1.39(2) . ? C42 C47 1.34(2) . ? C43 C44 1.40(2) . ? C44 H44 0.9500 . ? C44 C45 1.37(2) . ? C45 H45 0.9500 . ? C45 C46 1.40(3) . ? C46 H46 0.9500 . ? C46 C47 1.42(3) . ? C47 H47 0.9500 . ? C48 C49 1.37(2) . ? C48 C59 1.35(2) . ? C49 H49 0.9500 . ? C49 C50 1.39(2) . ? C50 H50 0.9500 . ? C50 C51 1.41(2) . ? C51 C52 1.46(2) . ? C51 C58 1.38(2) . ? C52 C53 1.390(19) . ? C52 C57 1.40(2) . ? C53 H53 0.9500 . ? C53 C54 1.39(2) . ? C54 H54 0.9500 . ? C54 C55 1.35(2) . ? C55 C56 1.40(2) . ? C56 H56 0.9500 . ? C56 C57 1.40(2) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C58 C59 1.36(2) . ? C59 H59 0.9500 . ? C60 C61 1.41(2) . ? C60 C69 1.37(2) . ? C61 H61 0.9500 . ? C61 C62 1.33(2) . ? C62 H62 0.9500 . ? C62 C63 1.44(2) . ? C63 C64 1.42(2) . ? C63 C68 1.42(2) . ? C64 H64 0.9500 . ? C64 C65 1.39(2) . ? C65 C66 1.48(2) . ? C65 C70 1.42(2) . ? C66 H66 0.9500 . ? C66 C67 1.37(2) . ? C67 H67 0.9500 . ? C67 C68 1.440(19) . ? C68 C69 1.43(2) . ? C69 H69 0.9500 . ? O3 C92 1.42(2) . ? O3 C95 1.397(19) . ? N5 C71 1.421(19) . ? N5 C74 1.386(19) . ? N5 C83 1.46(2) . ? N6 C105 1.18(2) . ? C71 C72 1.40(2) . ? C71 C82 1.39(2) . ? C72 C73 1.42(2) . ? C72 C79 1.43(2) . ? C73 C74 1.43(2) . ? C73 C78 1.40(2) . ? C74 C75 1.40(2) . ? C75 H75 0.9500 . ? C75 C76 1.36(2) . ? C76 H76 0.9500 . ? C76 C77 1.39(2) . ? C77 H77 0.9500 . ? C77 C78 1.36(3) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C79 C80 1.34(2) . ? C80 H80 0.9500 . ? C80 C81 1.37(2) . ? C81 H81 0.9500 . ? C81 C82 1.39(2) . ? C82 H82 0.9500 . ? C83 C84 1.38(2) . ? C83 C88 1.39(2) . ? C84 H84 0.9500 . ? C84 C85 1.383(19) . ? C85 H85 0.9500 . ? C85 C86 1.43(2) . ? C86 C87 1.36(2) . ? C86 C89 1.50(2) . ? C87 H87 0.9500 . ? C87 C88 1.38(2) . ? C88 H88 0.9500 . ? C89 C90 1.39(2) . ? C89 C94 1.38(2) . ? C90 H90 0.9500 . ? C90 C91 1.40(2) . ? C91 H91 0.9500 . ? C91 C92 1.36(2) . ? C92 C93 1.38(2) . ? C93 H93 0.9500 . ? C93 C94 1.40(2) . ? C94 H94 0.9500 . ? C95 C96 1.35(2) . ? C95 C104 1.42(2) . ? C96 H96 0.9500 . ? C96 C97 1.41(2) . ? C97 C98 1.429(19) . ? C97 C102 1.46(2) . ? C98 H98 0.9500 . ? C98 C99 1.40(2) . ? C99 H99 0.9500 . ? C99 C100 1.40(2) . ? C100 C101 1.41(2) . ? C100 C105 1.44(2) . ? C101 H101 0.9500 . ? C101 C102 1.38(2) . ? C102 C103 1.42(2) . ? C103 H103 0.9500 . ? C103 C104 1.38(2) . ? C104 H104 0.9500 . ? O4 C127 1.387(19) . ? O4 C130 1.367(19) . ? N7 C106 1.43(2) . ? N7 C109 1.372(19) . ? N7 C118 1.40(2) . ? N8 C140 1.13(2) . ? C106 C107 1.40(2) . ? C106 C117 1.36(2) . ? C107 C108 1.44(2) . ? C107 C114 1.39(2) . ? C108 C109 1.44(2) . ? C108 C113 1.40(2) . ? C109 C110 1.38(2) . ? C110 H110 0.9500 . ? C110 C111 1.40(2) . ? C111 H111 0.9500 . ? C111 C112 1.41(3) . ? C112 H112 0.9500 . ? C112 C113 1.35(3) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C114 C115 1.41(2) . ? C115 H115 0.9500 . ? C115 C116 1.38(2) . ? C116 H116 0.9500 . ? C116 C117 1.38(2) . ? C117 H117 0.9500 . ? C118 C119 1.41(2) . ? C118 C123 1.42(2) . ? C119 H119 0.9500 . ? C119 C120 1.38(2) . ? C120 H120 0.9500 . ? C120 C121 1.38(2) . ? C121 C122 1.42(2) . ? C121 C124 1.48(2) . ? C122 H122 0.9500 . ? C122 C123 1.38(2) . ? C123 H123 0.9500 . ? C124 C125 1.39(2) . ? C124 C129 1.40(2) . ? C125 H125 0.9500 . ? C125 C126 1.39(2) . ? C126 H126 0.9500 . ? C126 C127 1.38(2) . ? C127 C128 1.39(2) . ? C128 H128 0.9500 . ? C128 C129 1.37(2) . ? C129 H129 0.9500 . ? C130 C131 1.372(19) . ? C130 C139 1.41(2) . ? C131 H131 0.9500 . ? C131 C132 1.42(2) . ? C132 C133 1.37(2) . ? C132 C137 1.38(2) . ? C133 H133 0.9500 . ? C133 C134 1.37(2) . ? C134 H134 0.9500 . ? C134 C135 1.43(2) . ? C135 C136 1.335(19) . ? C135 C140 1.45(2) . ? C136 H136 0.9500 . ? C136 C137 1.43(2) . ? C137 C138 1.43(2) . ? C138 H138 0.9500 . ? C138 C139 1.33(2) . ? C139 H139 0.9500 . ? 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 O1 C22 C23 C24 -168.9(13) . . . . ? O1 C25 C26 C27 177.3(14) . . . . ? O1 C25 C34 C33 -175.6(14) . . . . ? N1 C1 C2 C3 3.1(18) . . . . ? N1 C1 C2 C9 -179.7(14) . . . . ? N1 C1 C12 C11 -178.6(17) . . . . ? N1 C13 C14 C15 172.8(13) . . . . ? N1 C13 C18 C17 -172.9(14) . . . . ? C1 N1 C8 C3 0(2) . . . . ? C1 N1 C8 C7 -173.2(19) . . . . ? C1 N1 C13 C14 -130.8(16) . . . . ? C1 N1 C13 C18 47(2) . . . . ? C1 C2 C3 C4 -176(2) . . . . ? C1 C2 C3 C8 -3(2) . . . . ? C1 C2 C9 C10 -2(3) . . . . ? C2 C1 C12 C11 5(3) . . . . ? C2 C3 C4 C5 -178(2) . . . . ? C2 C3 C8 N1 2(2) . . . . ? C2 C3 C8 C7 175.9(17) . . . . ? C2 C9 C10 C11 4(3) . . . . ? C3 C2 C9 C10 174(2) . . . . ? C3 C4 C5 C6 -4(3) . . . . ? C4 C3 C8 N1 175.8(16) . . . . ? C4 C3 C8 C7 -10(3) . . . . ? C4 C5 C6 C7 -1(3) . . . . ? C5 C6 C7 C8 0(3) . . . . ? C6 C7 C8 N1 178.4(18) . . . . ? C6 C7 C8 C3 5(3) . . . . ? C8 N1 C1 C2 -2.2(18) . . . . ? C8 N1 C1 C12 -178.7(18) . . . . ? C8 N1 C13 C14 39(2) . . . . ? C8 N1 C13 C18 -143.4(17) . . . . ? C8 C3 C4 C5 9(3) . . . . ? C9 C2 C3 C4 8(4) . . . . ? C9 C2 C3 C8 -179(2) . . . . ? C9 C10 C11 C12 -1(3) . . . . ? C10 C11 C12 C1 -3(3) . . . . ? C12 C1 C2 C3 179.9(17) . . . . ? C12 C1 C2 C9 -3(2) . . . . ? C13 N1 C1 C2 169.2(14) . . . . ? C13 N1 C1 C12 -7(3) . . . . ? C13 N1 C8 C3 -170.7(16) . . . . ? C13 N1 C8 C7 16(3) . . . . ? C13 C14 C15 C16 0(2) . . . . ? C14 C13 C18 C17 5(2) . . . . ? C14 C15 C16 C17 5(2) . . . . ? C14 C15 C16 C19 -177.8(13) . . . . ? C15 C16 C17 C18 -5(2) . . . . ? C15 C16 C19 C20 -160.0(13) . . . . ? C15 C16 C19 C24 31(2) . . . . ? C16 C17 C18 C13 0(2) . . . . ? C16 C19 C20 C21 -169.9(13) . . . . ? C16 C19 C24 C23 164.9(14) . . . . ? C17 C16 C19 C20 17(2) . . . . ? C17 C16 C19 C24 -152.1(15) . . . . ? C18 C13 C14 C15 -5(2) . . . . ? C19 C16 C17 C18 177.7(14) . . . . ? C19 C20 C21 C22 2(2) . . . . ? C20 C19 C24 C23 -5(2) . . . . ? C20 C21 C22 O1 164.0(13) . . . . ? C20 C21 C22 C23 1(2) . . . . ? C21 C22 C23 C24 -5(2) . . . . ? C22 O1 C25 C26 162.9(14) . . . . ? C22 O1 C25 C34 -25(2) . . . . ? C22 C23 C24 C19 7(2) . . . . ? C24 C19 C20 C21 0(2) . . . . ? C25 O1 C22 C21 113.6(17) . . . . ? C25 O1 C22 C23 -82.3(19) . . . . ? C25 C26 C27 C28 -6(2) . . . . ? C26 C25 C34 C33 -4(2) . . . . ? C26 C27 C28 C29 179.0(15) . . . . ? C26 C27 C28 C33 7(2) . . . . ? C27 C28 C29 C30 -174.7(15) . . . . ? C27 C28 C33 C32 178.5(14) . . . . ? C27 C28 C33 C34 -6(2) . . . . ? C28 C29 C30 C31 -3(2) . . . . ? C28 C29 C30 C35 -179.9(15) . . . . ? C28 C33 C34 C25 4(2) . . . . ? C29 C28 C33 C32 6(2) . . . . ? C29 C28 C33 C34 -178.1(13) . . . . ? C29 C30 C31 C32 6(3) . . . . ? C30 C31 C32 C33 -2(3) . . . . ? C31 C32 C33 C28 -4(2) . . . . ? C31 C32 C33 C34 -179.3(15) . . . . ? C32 C33 C34 C25 179.7(15) . . . . ? C33 C28 C29 C30 -3(2) . . . . ? C34 C25 C26 C27 5(2) . . . . ? C35 C30 C31 C32 -177.4(15) . . . . ? O2 C55 C56 C57 164.9(12) . . . . ? O2 C60 C61 C62 -178.1(15) . . . . ? O2 C60 C69 C68 176.5(14) . . . . ? N3 C36 C37 C38 -177.3(16) . . . . ? N3 C36 C41 C40 -180.0(16) . . . . ? N3 C36 C41 C42 1(2) . . . . ? N3 C43 C44 C45 178.0(17) . . . . ? N3 C48 C49 C50 175.1(15) . . . . ? N3 C48 C59 C58 -175.6(15) . . . . ? C36 N3 C43 C42 -1.3(19) . . . . ? C36 N3 C43 C44 177.8(18) . . . . ? C36 N3 C48 C49 -46(2) . . . . ? C36 N3 C48 C59 126.9(18) . . . . ? C36 C37 C38 C39 -3(3) . . . . ? C36 C41 C42 C43 -2(2) . . . . ? C36 C41 C42 C47 179(2) . . . . ? C37 C36 C41 C40 1(3) . . . . ? C37 C36 C41 C42 -177.1(17) . . . . ? C37 C38 C39 C40 2(3) . . . . ? C38 C39 C40 C41 0(3) . . . . ? C39 C40 C41 C36 -2(3) . . . . ? C39 C40 C41 C42 176.2(19) . . . . ? C40 C41 C42 C43 179(2) . . . . ? C40 C41 C42 C47 1(4) . . . . ? C41 C36 C37 C38 1(3) . . . . ? C41 C42 C43 N3 2(2) . . . . ? C41 C42 C43 C44 -177.1(16) . . . . ? C41 C42 C47 C46 178.6(19) . . . . ? C42 C43 C44 C45 -3(3) . . . . ? C43 N3 C36 C37 178.2(18) . . . . ? C43 N3 C36 C41 -0.2(19) . . . . ? C43 N3 C48 C49 144.0(16) . . . . ? C43 N3 C48 C59 -43(3) . . . . ? C43 C42 C47 C46 0(3) . . . . ? C43 C44 C45 C46 2(3) . . . . ? C44 C45 C46 C47 -1(3) . . . . ? C45 C46 C47 C42 -1(3) . . . . ? C47 C42 C43 N3 -179.0(18) . . . . ? C47 C42 C43 C44 2(3) . . . . ? C48 N3 C36 C37 6(3) . . . . ? C48 N3 C36 C41 -172.0(15) . . . . ? C48 N3 C43 C42 170.3(16) . . . . ? C48 N3 C43 C44 -11(3) . . . . ? C48 C49 C50 C51 -3(3) . . . . ? C49 C48 C59 C58 -3(3) . . . . ? C49 C50 C51 C52 -174.2(15) . . . . ? C49 C50 C51 C58 5(2) . . . . ? C50 C51 C52 C53 -30(2) . . . . ? C50 C51 C52 C57 148.7(15) . . . . ? C50 C51 C58 C59 -6(2) . . . . ? C51 C52 C53 C54 169.6(14) . . . . ? C51 C52 C57 C56 -174.6(13) . . . . ? C51 C58 C59 C48 5(3) . . . . ? C52 C51 C58 C59 173.3(15) . . . . ? C52 C53 C54 C55 6(2) . . . . ? C53 C52 C57 C56 4.0(19) . . . . ? C53 C54 C55 O2 -169.5(13) . . . . ? C53 C54 C55 C56 3(2) . . . . ? C54 C55 C56 C57 -8(2) . . . . ? C55 O2 C60 C61 -163.1(15) . . . . ? C55 O2 C60 C69 21(2) . . . . ? C55 C56 C57 C52 4(2) . . . . ? C57 C52 C53 C54 -9(2) . . . . ? C58 C51 C52 C53 151.3(15) . . . . ? C58 C51 C52 C57 -30(2) . . . . ? C59 C48 C49 C50 2(2) . . . . ? C60 O2 C55 C54 -108.1(19) . . . . ? C60 O2 C55 C56 79.6(19) . . . . ? C60 C61 C62 C63 1(2) . . . . ? C61 C60 C69 C68 1(2) . . . . ? C61 C62 C63 C64 179.7(16) . . . . ? C61 C62 C63 C68 1(2) . . . . ? C62 C63 C64 C65 -179.0(15) . . . . ? C62 C63 C68 C67 179.0(14) . . . . ? C62 C63 C68 C69 -2(2) . . . . ? C63 C64 C65 C66 -1(2) . . . . ? C63 C64 C65 C70 -177.6(16) . . . . ? C63 C68 C69 C60 1(2) . . . . ? C64 C63 C68 C67 0(2) . . . . ? C64 C63 C68 C69 179.0(14) . . . . ? C64 C65 C66 C67 2(3) . . . . ? C65 C66 C67 C68 -2(2) . . . . ? C66 C67 C68 C63 1(2) . . . . ? C66 C67 C68 C69 -178.0(16) . . . . ? C67 C68 C69 C60 -179.6(15) . . . . ? C68 C63 C64 C65 0(2) . . . . ? C69 C60 C61 C62 -2(3) . . . . ? C70 C65 C66 C67 178.8(16) . . . . ? O3 C92 C93 C94 -168.8(13) . . . . ? O3 C95 C96 C97 175.7(14) . . . . ? O3 C95 C104 C103 -174.6(12) . . . . ? N5 C71 C72 C73 -3.9(19) . . . . ? N5 C71 C72 C79 -177.3(15) . . . . ? N5 C71 C82 C81 179.6(16) . . . . ? N5 C74 C75 C76 -174.2(16) . . . . ? N5 C83 C84 C85 -174.2(14) . . . . ? N5 C83 C88 C87 173.6(13) . . . . ? C71 N5 C74 C73 1.7(17) . . . . ? C71 N5 C74 C75 174.3(18) . . . . ? C71 N5 C83 C84 129.1(17) . . . . ? C71 N5 C83 C88 -48(2) . . . . ? C71 C72 C73 C74 5(2) . . . . ? C71 C72 C73 C78 176.7(19) . . . . ? C71 C72 C79 C80 -2(2) . . . . ? C72 C71 C82 C81 -4(3) . . . . ? C72 C73 C74 N5 -4.1(19) . . . . ? C72 C73 C74 C75 -177.5(16) . . . . ? C72 C73 C78 C77 179.6(19) . . . . ? C72 C79 C80 C81 -3(3) . . . . ? C73 C72 C79 C80 -173.7(19) . . . . ? C73 C74 C75 C76 -2(3) . . . . ? C74 N5 C71 C72 1.3(17) . . . . ? C74 N5 C71 C82 178.5(18) . . . . ? C74 N5 C83 C84 -40(2) . . . . ? C74 N5 C83 C88 143.6(16) . . . . ? C74 C73 C78 C77 -9(2) . . . . ? C74 C75 C76 C77 -4(3) . . . . ? C75 C76 C77 C78 4(3) . . . . ? C76 C77 C78 C73 3(3) . . . . ? C78 C73 C74 N5 -177.2(14) . . . . ? C78 C73 C74 C75 9(3) . . . . ? C79 C72 C73 C74 177.1(18) . . . . ? C79 C72 C73 C78 -11(4) . . . . ? C79 C80 C81 C82 4(3) . . . . ? C80 C81 C82 C71 -1(3) . . . . ? C82 C71 C72 C73 178.7(16) . . . . ? C82 C71 C72 C79 5(3) . . . . ? C83 N5 C71 C72 -169.3(14) . . . . ? C83 N5 C71 C82 8(3) . . . . ? C83 N5 C74 C73 171.8(14) . . . . ? C83 N5 C74 C75 -16(3) . . . . ? C83 C84 C85 C86 3(2) . . . . ? C84 C83 C88 C87 -3(2) . . . . ? C84 C85 C86 C87 -7(2) . . . . ? C84 C85 C86 C89 176.0(14) . . . . ? C85 C86 C87 C88 7(2) . . . . ? C85 C86 C89 C90 -30(2) . . . . ? C85 C86 C89 C94 156.9(14) . . . . ? C86 C87 C88 C83 -2(2) . . . . ? C86 C89 C90 C91 -170.2(13) . . . . ? C86 C89 C94 C93 167.0(14) . . . . ? C87 C86 C89 C90 153.3(15) . . . . ? C87 C86 C89 C94 -20(2) . . . . ? C88 C83 C84 C85 2(2) . . . . ? C89 C86 C87 C88 -176.4(14) . . . . ? C89 C90 C91 C92 1(2) . . . . ? C90 C89 C94 C93 -6(2) . . . . ? C90 C91 C92 O3 165.5(13) . . . . ? C90 C91 C92 C93 -3(2) . . . . ? C91 C92 C93 C94 0(2) . . . . ? C92 O3 C95 C96 22(2) . . . . ? C92 O3 C95 C104 -161.2(13) . . . . ? C92 C93 C94 C89 5(2) . . . . ? C94 C89 C90 C91 3(2) . . . . ? C95 O3 C92 C91 80.9(18) . . . . ? C95 O3 C92 C93 -109.9(17) . . . . ? C95 C96 C97 C98 -179.5(14) . . . . ? C95 C96 C97 C102 -1(2) . . . . ? C96 C95 C104 C103 2(2) . . . . ? C96 C97 C98 C99 -179.3(14) . . . . ? C96 C97 C102 C101 -178.5(15) . . . . ? C96 C97 C102 C103 0(2) . . . . ? C97 C98 C99 C100 -1(2) . . . . ? C97 C102 C103 C104 1(2) . . . . ? C98 C97 C102 C101 0(2) . . . . ? C98 C97 C102 C103 179.2(13) . . . . ? C98 C99 C100 C101 -2(3) . . . . ? C98 C99 C100 C105 179.5(14) . . . . ? C99 C100 C101 C102 4(3) . . . . ? C100 C101 C102 C97 -3(2) . . . . ? C100 C101 C102 C103 177.9(14) . . . . ? C101 C102 C103 C104 -179.9(15) . . . . ? C102 C97 C98 C99 2(2) . . . . ? C102 C103 C104 C95 -2(2) . . . . ? C104 C95 C96 C97 -1(2) . . . . ? C105 C100 C101 C102 -177.3(15) . . . . ? O4 C127 C128 C129 -165.7(13) . . . . ? O4 C130 C131 C132 -173.7(14) . . . . ? O4 C130 C139 C138 177.3(14) . . . . ? N7 C106 C107 C108 -0.5(18) . . . . ? N7 C106 C107 C114 176.8(15) . . . . ? N7 C106 C117 C116 -177.6(16) . . . . ? N7 C109 C110 C111 177.5(17) . . . . ? N7 C118 C119 C120 172.5(15) . . . . ? N7 C118 C123 C122 -172.9(15) . . . . ? C106 N7 C109 C108 3.4(17) . . . . ? C106 N7 C109 C110 -174.2(17) . . . . ? C106 N7 C118 C119 -126.4(18) . . . . ? C106 N7 C118 C123 49(2) . . . . ? C106 C107 C108 C109 2.4(19) . . . . ? C106 C107 C108 C113 173.3(19) . . . . ? C106 C107 C114 C115 2(3) . . . . ? C107 C106 C117 C116 1(3) . . . . ? C107 C108 C109 N7 -3.6(18) . . . . ? C107 C108 C109 C110 174.2(16) . . . . ? C107 C108 C113 C112 -173(2) . . . . ? C107 C114 C115 C116 -1(3) . . . . ? C108 C107 C114 C115 178.5(18) . . . . ? C108 C109 C110 C111 0(3) . . . . ? C109 N7 C106 C107 -1.8(17) . . . . ? C109 N7 C106 C117 176.8(18) . . . . ? C109 N7 C118 C119 42(3) . . . . ? C109 N7 C118 C123 -142.0(17) . . . . ? C109 C108 C113 C112 -3(3) . . . . ? C109 C110 C111 C112 1(3) . . . . ? C110 C111 C112 C113 -3(3) . . . . ? C111 C112 C113 C108 4(3) . . . . ? C113 C108 C109 N7 -176.6(14) . . . . ? C113 C108 C109 C110 1(2) . . . . ? C114 C107 C108 C109 -174.4(18) . . . . ? C114 C107 C108 C113 -3(4) . . . . ? C114 C115 C116 C117 0(3) . . . . ? C115 C116 C117 C106 0(3) . . . . ? C117 C106 C107 C108 -179.2(16) . . . . ? C117 C106 C107 C114 -2(3) . . . . ? C118 N7 C106 C107 168.9(15) . . . . ? C118 N7 C106 C117 -13(3) . . . . ? C118 N7 C109 C108 -166.7(15) . . . . ? C118 N7 C109 C110 16(3) . . . . ? C118 C119 C120 C121 2(3) . . . . ? C119 C118 C123 C122 3(2) . . . . ? C119 C120 C121 C122 0(2) . . . . ? C119 C120 C121 C124 -172.3(14) . . . . ? C120 C121 C122 C123 0(2) . . . . ? C120 C121 C124 C125 -161.2(15) . . . . ? C120 C121 C124 C129 19(2) . . . . ? C121 C122 C123 C118 -1(2) . . . . ? C121 C124 C125 C126 -176.9(13) . . . . ? C121 C124 C129 C128 173.7(14) . . . . ? C122 C121 C124 C125 27(2) . . . . ? C122 C121 C124 C129 -152.3(15) . . . . ? C123 C118 C119 C120 -3(2) . . . . ? C124 C121 C122 C123 172.4(14) . . . . ? C124 C125 C126 C127 2(2) . . . . ? C125 C124 C129 C128 -6(2) . . . . ? C125 C126 C127 O4 162.7(14) . . . . ? C125 C126 C127 C128 -3(2) . . . . ? C126 C127 C128 C129 0(2) . . . . ? C127 O4 C130 C131 -24(2) . . . . ? C127 O4 C130 C139 163.9(15) . . . . ? C127 C128 C129 C124 4(2) . . . . ? C129 C124 C125 C126 2(2) . . . . ? C130 O4 C127 C126 111.4(17) . . . . ? C130 O4 C127 C128 -82.6(18) . . . . ? C130 C131 C132 C133 -179.3(15) . . . . ? C130 C131 C132 C137 -2(2) . . . . ? C131 C130 C139 C138 4(2) . . . . ? C131 C132 C133 C134 176.3(15) . . . . ? C131 C132 C137 C136 -179.8(13) . . . . ? C131 C132 C137 C138 3(2) . . . . ? C132 C133 C134 C135 3(2) . . . . ? C132 C137 C138 C139 0(2) . . . . ? C133 C132 C137 C136 -3(2) . . . . ? C133 C132 C137 C138 -179.6(13) . . . . ? C133 C134 C135 C136 -1(2) . . . . ? C133 C134 C135 C140 -179.7(14) . . . . ? C134 C135 C136 C137 -3(2) . . . . ? C135 C136 C137 C132 4(2) . . . . ? C135 C136 C137 C138 -178.7(15) . . . . ? C136 C137 C138 C139 -177.3(15) . . . . ? C137 C132 C133 C134 -1(2) . . . . ? C137 C138 C139 C130 -4(2) . . . . ? C139 C130 C131 C132 -1(2) . . . . ? C140 C135 C136 C137 176.3(14) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.742(4) 2 0.258(4)