#------------------------------------------------------------------------------ #$Date: 2024-07-09 01:18:42 +0300 (Tue, 09 Jul 2024) $ #$Revision: 293306 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572083.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_1572083 loop_ _publ_author_name 'Chen, Zhao-Nian' 'Zhang, Le-Ping' 'Wu, Huai-Li' 'Qi, Qiao-Yan' 'Yan, Meng' 'Tian, Jia' 'Yang, Guanyu' 'Li, Zhan-Ting' 'Yang, Bo' _publ_section_title ; Accurate Construction of Monolayer, Bilayer, Sandwich Bilayer, Four-layer, Multi-layer and Chiral Bilayer 2D Pillararene-Type Supramolecular Networks ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03022B _journal_year 2024 _chemical_formula_moiety '2(C H2 Cl2), C85 H70 N4 O6, 2(C H4 O)' _chemical_formula_sum 'C89 H82 Cl4 N4 O8' _chemical_formula_weight 1477.38 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-06-18 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-07-04 downloaded from the CCDC. ; _cell_angle_alpha 94.9090(10) _cell_angle_beta 97.0560(10) _cell_angle_gamma 91.9560(10) _cell_formula_units_Z 2 _cell_length_a 12.9179(3) _cell_length_b 17.0625(4) _cell_length_c 17.3348(4) _cell_measurement_reflns_used 9940 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 58.39 _cell_measurement_theta_min 3.00 _cell_volume 3774.09(15) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX4 V2022.10-1 (Bruker, 2022)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _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 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 0.0566 _diffrn_reflns_av_unetI/netI 0.0622 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 47111 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.903 _diffrn_reflns_theta_min 2.244 _diffrn_source MetalJet _diffrn_source_current 2.86 _diffrn_source_power 0.19937059999999998 _diffrn_source_type 'Liquid Metal source' _diffrn_source_voltage 69.71 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.259 _exptl_absorpt_correction_T_max 0.7518 _exptl_absorpt_correction_T_min 0.6527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1060 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.8682. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.300 _exptl_crystal_description block _exptl_crystal_F_000 1552 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.112 _refine_diff_density_min -1.375 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef 0.0012(3) _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 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 967 _refine_ls_number_reflns 13808 _refine_ls_number_restraints 19 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.1340 _refine_ls_R_factor_gt 0.0842 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+6.0051P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2324 _refine_ls_wR_factor_ref 0.2696 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8666 _reflns_number_total 13808 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03022b2.cif _cod_data_source_block 230420zh_zhcz199461_0m _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/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1572083 _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 0.884 _shelx_estimated_absorpt_t_min 0.853 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2. Restrained distances O8-C89 \\sim O8-C89A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C89 \\sim C89A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C89A) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(H8B)=Sof(C89A)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(1) Sof(H8A)=Sof(C89)=Sof(H89D)=Sof(H89E)=Sof(H89F)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C67(H67A,H67B), C66(H66A,H66B), C57(H57A,H57B), C85(H85A,H85B), C76(H76A, H76B), C86(H86A,H86B), C87(H87A,H87B) 5.b Aromatic/amide H refined with riding coordinates: C72(H72), C42(H42), C69(H69), C19(H19), C14(H14), C45(H45), C20(H20), C59(H59), C17(H17), C23(H23), C62(H62), C81(H81), C51(H51), C50(H50), C22(H22), C10(H10), C35(H35), C36(H36), C48(H48), C4(H4), C11(H11), C7(H7), C47(H47), C78(H78), C2(H2), C39(H39), C8(H8), C38(H38), C25(H25), C5(H5), C1(H1), C27(H27), C30(H30), C28(H28), C53(H53), C55(H55), C24(H24), C29(H29), C32(H32), C56(H56), C33(H33), C52(H52) 5.c Tetrahedral OH refined with riding coordinates: O8(H8B), O8(H8A) 5.d Idealised Me refined as rotating group: C83(H83A,H83B,H83C), C74(H74A,H74B,H74C), C65(H65A,H65B,H65C), C64(H64A,H64B, H64C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C), C89A(H89A,H89B,H89C), C89(H89D,H89E,H89F) 5.e Idealised tetrahedral OH refined as rotating group: O7(H7A) ; _shelx_res_file ; TITL 230420zh_zhcz199461_0m_a.res in P-1 230420zh_zhcz199461_0m.res created by SHELXL-2019/3 at 18:56:27 on 18-Jun-2024 REM Old TITL 230420ZH_ZHCZ199461_0m in P-1 REM SHELXT solution in P-1: R1 0.223, Rweak 0.034, Alpha 0.061 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C95 O6 F4 CELL 1.34139 12.9179 17.0625 17.3348 94.909 97.056 91.956 ZERR 2 0.0003 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H Cl N O DISP C 0.0137 0.0067 57.1 DISP Cl 0.3281 0.5435 4162.2 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 178 164 8 8 16 SADI O8 C89 O8 C89A SIMU 0.01 0.02 2 C89 C89A ISOR 0.01 0.02 C89A C89 L.S. 10 0 0 PLAN 7 SIZE 0.1 0.12 0.13 TEMP -80.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta SHEL 999 0.83 REM REM REM WGHT 0.137100 6.005100 EXTI 0.001246 FVAR 0.49582 0.78519 CL1 3 0.795839 0.748867 0.244992 11.00000 0.08398 0.07103 = 0.06845 -0.00383 0.01371 0.01618 CL2 3 0.659958 0.608740 0.244236 11.00000 0.07931 0.17738 = 0.11734 -0.06232 0.04902 -0.05363 CL3 3 0.435993 0.972625 0.581771 11.00000 0.14815 0.09088 = 0.10833 0.01005 0.02126 0.02660 CL4 3 0.320077 0.827779 0.527190 11.00000 0.13411 0.09820 = 0.14805 -0.00207 0.05307 0.00852 O2 5 0.424485 0.586412 -0.004669 11.00000 0.03568 0.03325 = 0.03874 -0.00538 0.00920 -0.00757 O3 5 0.817351 0.506491 -0.022594 11.00000 0.03850 0.03670 = 0.04252 -0.00045 -0.00217 -0.00411 O6 5 0.604649 0.767889 0.449754 11.00000 0.04282 0.02671 = 0.06039 -0.00143 0.00662 0.00093 O5 5 0.699582 0.454150 0.450883 11.00000 0.04434 0.02841 = 0.05861 0.00620 -0.00336 0.00126 O1 5 0.753518 0.808269 0.036329 11.00000 0.04253 0.03703 = 0.05787 -0.00281 0.00896 -0.01058 O4 5 1.059431 0.720412 0.187895 11.00000 0.04973 0.03796 = 0.05202 -0.00373 -0.00710 -0.00709 N4 4 0.584676 1.259260 0.194666 11.00000 0.04315 0.03322 = 0.05417 0.00666 0.00940 0.00111 C68 1 0.496459 0.711784 0.049700 11.00000 0.03089 0.02836 = 0.02848 0.00544 0.00084 0.00278 C72 1 0.602431 0.626561 -0.022857 11.00000 0.03298 0.02902 = 0.02868 0.00291 0.00327 0.00154 AFIX 43 H72 2 0.610245 0.577343 -0.051087 11.00000 -1.20000 AFIX 0 C60 1 0.630971 0.689823 0.449418 11.00000 0.04058 0.02652 = 0.03025 -0.00106 0.00586 -0.00158 C61 1 0.548865 0.634164 0.431326 11.00000 0.03859 0.03294 = 0.02184 0.00268 0.00485 0.00207 C13 1 0.399559 0.711821 0.168058 11.00000 0.02536 0.02673 = 0.03176 0.00487 0.00459 0.00276 C42 1 0.912694 0.503419 0.363839 11.00000 0.03422 0.02826 = 0.03650 0.00462 -0.00099 0.00082 AFIX 43 H42 2 0.863919 0.462368 0.370498 11.00000 -1.20000 AFIX 0 C69 1 0.578549 0.767541 0.060268 11.00000 0.03987 0.02463 = 0.03528 0.00027 0.00455 -0.00067 AFIX 43 H69 2 0.571241 0.816413 0.089283 11.00000 -1.20000 AFIX 0 C19 1 0.291035 0.511685 0.325587 11.00000 0.02606 0.03305 = 0.03118 0.00059 0.00411 0.00301 AFIX 43 H19 2 0.253622 0.551934 0.349660 11.00000 -1.20000 AFIX 0 C73 1 0.508866 0.640702 0.005947 11.00000 0.03329 0.02891 = 0.03098 0.00680 0.00450 -0.00187 C58 1 0.755042 0.587903 0.467862 11.00000 0.03567 0.03570 = 0.02341 0.00188 0.00326 0.00141 C16 1 0.415886 0.674162 0.325209 11.00000 0.02826 0.03232 = 0.02914 0.00226 0.00734 0.00302 C14 1 0.381332 0.635384 0.187263 11.00000 0.02890 0.03061 = 0.02940 -0.00102 0.00276 0.00169 AFIX 43 H14 2 0.363975 0.594871 0.146120 11.00000 -1.20000 AFIX 0 C45 1 1.046021 0.623555 0.341437 11.00000 0.02872 0.03424 = 0.03548 0.00421 -0.00082 -0.00075 AFIX 43 H45 2 1.091152 0.666287 0.333060 11.00000 -1.20000 AFIX 0 C15 1 0.387318 0.615569 0.263657 11.00000 0.02814 0.02690 = 0.03061 0.00481 0.00479 0.00344 C20 1 0.271098 0.434010 0.339111 11.00000 0.02732 0.03699 = 0.03277 0.00395 0.00362 -0.00334 AFIX 43 H20 2 0.220521 0.421964 0.372257 11.00000 -1.20000 AFIX 0 N3 4 0.268876 0.134849 0.357599 11.00000 0.06986 0.03566 = 0.05758 0.01035 0.01217 -0.00100 C67 1 0.395481 0.728643 0.083400 11.00000 0.03555 0.02619 = 0.03274 0.00237 0.00285 0.00223 AFIX 23 H67A 2 0.380134 0.784645 0.078952 11.00000 -1.20000 H67B 2 0.337649 0.696140 0.052142 11.00000 -1.20000 AFIX 0 C41 1 0.929328 0.566167 0.421162 11.00000 0.02776 0.03351 = 0.03244 0.00505 -0.00183 0.00565 C59 1 0.732643 0.667466 0.467455 11.00000 0.03534 0.03152 = 0.03286 0.00184 0.00296 -0.00287 AFIX 43 H59 2 0.787661 0.706613 0.479665 11.00000 -1.20000 AFIX 0 C71 1 0.685031 0.681982 -0.011781 11.00000 0.02925 0.03370 = 0.02701 0.00466 0.00295 0.00020 C43 1 0.962855 0.497059 0.297605 11.00000 0.02888 0.03078 = 0.03369 0.00334 0.00224 0.00539 C12 1 0.425252 0.770692 0.229379 11.00000 0.03300 0.02768 = 0.03515 0.00335 0.00496 0.00461 C18 1 0.364588 0.532091 0.277562 11.00000 0.02901 0.02862 = 0.03086 0.00178 0.00159 0.00143 C17 1 0.432563 0.750293 0.306069 11.00000 0.03791 0.03245 = 0.02952 -0.00169 0.00420 0.00544 AFIX 43 H17 2 0.449882 0.790753 0.347268 11.00000 -1.20000 AFIX 0 C82 1 0.876457 0.558085 0.031111 11.00000 0.02642 0.04217 = 0.02938 -0.00356 0.00365 -0.00391 C6 1 0.506440 1.013289 0.202965 11.00000 0.03950 0.02684 = 0.03694 0.00320 0.00388 0.00394 C21 1 0.324447 0.373237 0.304609 11.00000 0.03758 0.02859 = 0.03169 0.00297 0.00158 -0.00267 C66 1 0.437378 0.657598 0.410127 11.00000 0.03266 0.03062 = 0.03293 -0.00054 0.00603 -0.00165 AFIX 23 H66A 2 0.388676 0.614678 0.420209 11.00000 -1.20000 H66B 2 0.424422 0.705217 0.443751 11.00000 -1.20000 AFIX 0 C40 1 0.999086 0.627923 0.409581 11.00000 0.03238 0.03323 = 0.03501 -0.00006 -0.00197 0.00519 C77 1 0.866659 0.638501 0.021215 11.00000 0.02765 0.04179 = 0.03212 0.00292 0.00805 0.00032 C70 1 0.671407 0.753839 0.029501 11.00000 0.03487 0.02957 = 0.03405 0.00447 0.00050 -0.00832 C44 1 1.030429 0.560000 0.284917 11.00000 0.02544 0.03658 = 0.03601 0.00305 0.00016 0.00318 C63 1 0.673721 0.532010 0.449005 11.00000 0.04002 0.02832 = 0.02911 0.00502 0.00281 0.00001 O7 5 0.214504 -0.005332 0.420519 11.00000 0.14273 0.05022 = 0.06470 0.01414 0.01045 -0.02418 AFIX 147 H7A 2 0.222531 0.040017 0.406129 11.00000 -1.50000 AFIX 0 N2 4 0.837776 0.067064 -0.004725 11.00000 0.07959 0.03723 = 0.05419 -0.00562 0.00768 -0.00263 C23 1 0.416513 0.470815 0.242755 11.00000 0.04283 0.03028 = 0.03503 0.00226 0.01409 0.00066 AFIX 43 H23 2 0.466641 0.482826 0.209244 11.00000 -1.20000 AFIX 0 C62 1 0.572100 0.554895 0.431369 11.00000 0.03831 0.03065 = 0.02936 0.00339 0.00377 -0.00493 AFIX 43 H62 2 0.517130 0.515722 0.419052 11.00000 -1.20000 AFIX 0 C57 1 0.866942 0.566064 0.489633 11.00000 0.03539 0.03658 = 0.03172 0.00542 0.00110 0.00357 AFIX 23 H57A 2 0.900659 0.603970 0.532540 11.00000 -1.20000 H57B 2 0.867246 0.513064 0.508840 11.00000 -1.20000 AFIX 0 C81 1 0.944941 0.535083 0.092036 11.00000 0.02929 0.03340 = 0.03753 -0.00069 0.00776 -0.00156 AFIX 43 H81 2 0.950943 0.480539 0.098041 11.00000 -1.20000 AFIX 0 C85 1 1.080850 0.562636 0.210462 11.00000 0.02952 0.03938 = 0.03748 -0.00097 0.00485 0.00063 AFIX 23 H85A 2 1.143330 0.599035 0.220379 11.00000 -1.20000 H85B 2 1.103800 0.509557 0.194520 11.00000 -1.20000 AFIX 0 C51 1 0.840142 0.397430 0.215441 11.00000 0.03229 0.03077 = 0.04437 0.00348 0.00679 0.00113 AFIX 43 H51 2 0.783850 0.427490 0.229860 11.00000 -1.20000 AFIX 0 C80 1 1.005468 0.589827 0.144931 11.00000 0.02723 0.03748 = 0.03243 -0.00066 0.00622 0.00240 C50 1 0.818904 0.328910 0.166824 11.00000 0.03291 0.03185 = 0.04545 0.00612 0.00482 -0.00571 AFIX 43 H50 2 0.748560 0.313313 0.147457 11.00000 -1.20000 AFIX 0 C34 1 1.068404 0.833031 0.574331 11.00000 0.03393 0.03298 = 0.03857 -0.00101 0.00145 -0.00164 C22 1 0.397113 0.393033 0.255631 11.00000 0.04727 0.03021 = 0.03851 -0.00137 0.01492 0.00235 AFIX 43 H22 2 0.433723 0.352759 0.230815 11.00000 -1.20000 AFIX 0 C37 1 1.023028 0.698801 0.466954 11.00000 0.03156 0.03482 = 0.03364 0.00087 0.00197 0.00031 C76 1 0.788196 0.665006 -0.041401 11.00000 0.03301 0.04042 = 0.03296 0.00520 0.00565 -0.00368 AFIX 23 H76A 2 0.776555 0.623563 -0.085547 11.00000 -1.20000 H76B 2 0.816363 0.713147 -0.060990 11.00000 -1.20000 AFIX 0 C3 1 0.534974 1.097609 0.198926 11.00000 0.03815 0.02983 = 0.03776 0.00427 0.00714 0.00468 C83 1 0.828852 0.424668 -0.014964 11.00000 0.03547 0.03802 = 0.04226 0.00130 0.00649 -0.00348 AFIX 137 H83A 2 0.789049 0.393962 -0.059960 11.00000 -1.50000 H83B 2 0.802598 0.410889 0.033049 11.00000 -1.50000 H83C 2 0.902819 0.412868 -0.012733 11.00000 -1.50000 AFIX 0 C46 1 0.941632 0.423435 0.243732 11.00000 0.03625 0.02856 = 0.03985 0.00259 0.00342 0.00014 C10 1 0.378398 0.904693 0.185568 11.00000 0.03407 0.03157 = 0.04764 0.00223 0.00127 0.00025 AFIX 43 H10 2 0.308858 0.885250 0.168433 11.00000 -1.20000 AFIX 0 C35 1 1.023834 0.839115 0.498083 11.00000 0.05017 0.03589 = 0.04106 0.00426 -0.00307 0.00219 AFIX 43 H35 2 1.008171 0.889600 0.481765 11.00000 -1.20000 AFIX 0 C36 1 1.001787 0.773538 0.445499 11.00000 0.04993 0.03568 = 0.03008 0.00474 -0.00210 -0.00013 AFIX 43 H36 2 0.971538 0.779735 0.393718 11.00000 -1.20000 AFIX 0 C48 1 1.001222 0.307855 0.174971 11.00000 0.03853 0.03641 = 0.04501 -0.00194 0.00594 0.00637 AFIX 43 H48 2 1.057647 0.277200 0.161904 11.00000 -1.20000 AFIX 0 C49 1 0.899413 0.282167 0.145697 11.00000 0.04184 0.02862 = 0.03749 0.00358 0.00624 -0.00232 C9 1 0.451540 0.854249 0.217621 11.00000 0.04000 0.02620 = 0.03092 0.00077 0.00658 0.00337 C4 1 0.614286 1.136897 0.251124 11.00000 0.03716 0.03539 = 0.04670 0.00538 -0.00119 0.00218 AFIX 43 H4 2 0.653190 1.109497 0.289576 11.00000 -1.20000 AFIX 0 C11 1 0.405806 0.982540 0.178433 11.00000 0.03418 0.02907 = 0.05776 0.00879 -0.00191 0.00305 AFIX 43 H11 2 0.354706 1.015646 0.156287 11.00000 -1.20000 AFIX 0 C31 1 1.092585 0.903332 0.630454 11.00000 0.03474 0.04060 = 0.03866 -0.00146 -0.00065 -0.00079 C26 1 0.304292 0.290496 0.321077 11.00000 0.04193 0.03340 = 0.03054 0.00357 0.00211 -0.00289 C79 1 0.996487 0.669208 0.134006 11.00000 0.03082 0.04013 = 0.03465 -0.00510 0.00421 -0.00484 C7 1 0.580256 0.962978 0.234272 11.00000 0.03557 0.03353 = 0.05130 0.00561 -0.00382 0.00365 AFIX 43 H7 2 0.649986 0.982324 0.250796 11.00000 -1.20000 AFIX 0 C47 1 1.021647 0.377015 0.222608 11.00000 0.03288 0.03533 = 0.05001 -0.00360 -0.00162 0.00400 AFIX 43 H47 2 1.091965 0.393250 0.241376 11.00000 -1.20000 AFIX 0 N1 4 1.134946 1.038665 0.736612 11.00000 0.05886 0.05360 = 0.06036 -0.01510 -0.00570 -0.00515 O8 5 0.813117 0.922015 -0.098098 11.00000 0.10144 0.07763 = 0.07591 -0.01009 0.00547 0.01359 PART 2 AFIX 83 H8B 2 0.829238 0.969543 -0.101766 -21.00000 -1.50000 AFIX 83 PART 1 H8A 2 0.815976 0.961637 -0.065494 21.00000 -1.50000 AFIX 0 PART 0 C74 1 0.406964 0.541663 -0.078726 11.00000 0.03856 0.02892 = 0.04174 -0.00388 0.00514 -0.00056 AFIX 137 H74A 2 0.404227 0.577337 -0.120261 11.00000 -1.50000 H74B 2 0.340619 0.511006 -0.083145 11.00000 -1.50000 H74C 2 0.463998 0.505875 -0.083693 11.00000 -1.50000 AFIX 0 C78 1 0.929057 0.692897 0.073576 11.00000 0.03357 0.03348 = 0.04129 0.00146 0.00571 -0.00106 AFIX 43 H78 2 0.924721 0.747487 0.067214 11.00000 -1.20000 AFIX 0 C54 1 0.878018 0.208149 0.092986 11.00000 0.04724 0.02996 = 0.03858 0.00675 0.00295 -0.00129 C2 1 0.481881 1.141982 0.144480 11.00000 0.04683 0.03225 = 0.03878 0.00489 -0.00138 0.00051 AFIX 43 H2 2 0.427272 1.118122 0.107303 11.00000 -1.20000 AFIX 0 C39 1 1.088961 0.757471 0.595830 11.00000 0.04319 0.04175 = 0.03874 0.00449 -0.01028 -0.00156 AFIX 43 H39 2 1.118160 0.750967 0.647794 11.00000 -1.20000 AFIX 0 C8 1 0.552432 0.884866 0.241416 11.00000 0.03896 0.03042 = 0.04566 0.00455 -0.00333 0.00769 AFIX 43 H8 2 0.603653 0.851591 0.263101 11.00000 -1.20000 AFIX 0 C38 1 1.067573 0.692227 0.542890 11.00000 0.04583 0.03253 = 0.04366 0.00461 -0.00834 0.00140 AFIX 43 H38 2 1.083716 0.641671 0.558800 11.00000 -1.20000 AFIX 0 C25 1 0.382811 0.237138 0.324595 11.00000 0.05106 0.03750 = 0.06391 0.01171 0.01506 0.00243 AFIX 43 H25 2 0.450974 0.252759 0.314910 11.00000 -1.20000 AFIX 0 C5 1 0.635863 1.216103 0.246463 11.00000 0.03777 0.03478 = 0.05538 0.00211 0.00102 -0.00725 AFIX 43 H5 2 0.690663 1.241546 0.282425 11.00000 -1.20000 AFIX 0 C1 1 0.509117 1.221000 0.144846 11.00000 0.04594 0.03430 = 0.04118 0.00816 0.00371 0.00435 AFIX 43 H1 2 0.471534 1.250011 0.107107 11.00000 -1.20000 AFIX 0 C27 1 0.207055 0.263127 0.337460 11.00000 0.04192 0.03782 = 0.04319 0.00496 0.00241 -0.00675 AFIX 43 H27 2 0.150497 0.297310 0.337001 11.00000 -1.20000 AFIX 0 C30 1 1.119738 0.976198 0.606099 11.00000 0.05000 0.04204 = 0.05112 -0.00026 0.00334 -0.00632 AFIX 43 H30 2 1.124946 0.981574 0.552599 11.00000 -1.20000 AFIX 0 C65 1 0.684930 0.823416 0.439987 11.00000 0.05382 0.02921 = 0.05958 0.00569 0.00304 -0.00064 AFIX 137 H65A 2 0.718933 0.805368 0.394566 11.00000 -1.50000 H65B 2 0.736525 0.828818 0.486761 11.00000 -1.50000 H65C 2 0.654891 0.874489 0.431874 11.00000 -1.50000 AFIX 0 C28 1 0.193554 0.186607 0.354234 11.00000 0.05331 0.04109 = 0.05323 0.00631 0.00765 -0.01360 AFIX 43 H28 2 0.126154 0.169279 0.364112 11.00000 -1.20000 AFIX 0 C64 1 0.629851 0.396980 0.406274 11.00000 0.06009 0.03050 = 0.04970 -0.00129 -0.00297 -0.00001 AFIX 137 H64A 2 0.614188 0.412258 0.353007 11.00000 -1.50000 H64B 2 0.565076 0.393318 0.430100 11.00000 -1.50000 H64C 2 0.661976 0.345753 0.404807 11.00000 -1.50000 AFIX 0 C53 1 0.955998 0.169398 0.059142 11.00000 0.05456 0.03720 = 0.06690 -0.00866 0.01337 -0.00155 AFIX 43 H53 2 1.025998 0.190227 0.068555 11.00000 -1.20000 AFIX 0 C55 1 0.778411 0.172729 0.075218 11.00000 0.05079 0.04859 = 0.05728 -0.01040 0.00662 -0.00722 AFIX 43 H55 2 0.721253 0.195920 0.096687 11.00000 -1.20000 AFIX 0 C24 1 0.361937 0.161104 0.342215 11.00000 0.06857 0.03829 = 0.06048 0.01654 0.02038 0.00970 AFIX 43 H24 2 0.417013 0.125555 0.343429 11.00000 -1.20000 AFIX 0 C29 1 1.138967 1.040455 0.660733 11.00000 0.06079 0.04083 = 0.06433 -0.00490 -0.00103 -0.01066 AFIX 43 H29 2 1.156375 1.089609 0.642593 11.00000 -1.20000 AFIX 0 C75 1 0.742105 0.883064 0.075940 11.00000 0.05995 0.03530 = 0.06042 -0.00653 0.01188 -0.01592 AFIX 137 H75A 2 0.683476 0.908783 0.048635 11.00000 -1.50000 H75B 2 0.806336 0.915645 0.077098 11.00000 -1.50000 H75C 2 0.728615 0.876469 0.129472 11.00000 -1.50000 AFIX 0 C32 1 1.089358 0.900273 0.709943 11.00000 0.05792 0.05229 = 0.04120 -0.00207 -0.00237 -0.00813 AFIX 43 H32 2 1.072642 0.852032 0.730141 11.00000 -1.20000 AFIX 0 C56 1 0.762338 0.103708 0.026288 11.00000 0.06603 0.05341 = 0.06667 -0.00909 -0.00247 -0.01241 AFIX 43 H56 2 0.693176 0.081507 0.014388 11.00000 -1.20000 AFIX 0 C33 1 1.110971 0.968909 0.759512 11.00000 0.06524 0.06469 = 0.04274 -0.01253 -0.00156 -0.01124 AFIX 43 H33 2 1.108360 0.965542 0.813664 11.00000 -1.20000 AFIX 0 C52 1 0.931627 0.100431 0.011707 11.00000 0.07735 0.03838 = 0.06980 -0.00692 0.01749 0.00451 AFIX 43 H52 2 0.986887 0.075375 -0.010618 11.00000 -1.20000 AFIX 0 C84 1 1.059533 0.801682 0.176521 11.00000 0.09103 0.04189 = 0.07510 0.00023 -0.02200 -0.02116 AFIX 137 H84A 2 1.084315 0.809858 0.126477 11.00000 -1.50000 H84B 2 1.105861 0.831253 0.218901 11.00000 -1.50000 H84C 2 0.988492 0.820132 0.176318 11.00000 -1.50000 AFIX 0 C88 1 0.176208 -0.056792 0.356893 11.00000 0.13488 0.07067 = 0.07526 0.00934 0.01129 -0.02956 AFIX 137 H88A 2 0.120191 -0.032416 0.325201 11.00000 -1.50000 H88B 2 0.148695 -0.105323 0.374869 11.00000 -1.50000 H88C 2 0.232529 -0.069197 0.325404 11.00000 -1.50000 AFIX 0 C86 1 0.769983 0.648970 0.222545 11.00000 0.11932 0.06257 = 0.18937 0.02936 0.09300 0.01630 AFIX 23 H86A 2 0.771247 0.637653 0.165702 11.00000 -1.20000 H86B 2 0.828452 0.621379 0.249112 11.00000 -1.20000 AFIX 0 C87 1 0.402802 0.898574 0.506107 11.00000 0.10103 0.12868 = 0.10842 -0.00473 -0.00742 0.00397 AFIX 23 H87A 2 0.370645 0.922691 0.459524 11.00000 -1.20000 H87B 2 0.467429 0.874151 0.492641 11.00000 -1.20000 AFIX 0 PART 2 C89A 1 0.811778 0.879428 -0.170818 -21.00000 0.10848 0.15097 = 0.08169 0.00285 0.01440 0.03856 AFIX 137 H89A 2 0.745670 0.848478 -0.183784 -21.00000 -1.50000 H89B 2 0.869981 0.843988 -0.168927 -21.00000 -1.50000 H89C 2 0.818744 0.915964 -0.210719 -21.00000 -1.50000 AFIX 0 PART 1 C89 1 0.856735 0.942695 -0.165678 21.00000 0.10261 0.17604 = 0.05663 0.00357 0.02072 0.05480 AFIX 137 H89D 2 0.805054 0.969722 -0.198812 21.00000 -1.50000 H89E 2 0.876299 0.894901 -0.194906 21.00000 -1.50000 H89F 2 0.918824 0.977671 -0.149756 21.00000 -1.50000 AFIX 0 HKLF 4 REM 230420zh_zhcz199461_0m_a.res in P-1 REM wR2 = 0.2696, GooF = S = 1.038, Restrained GooF = 1.039 for all data REM R1 = 0.0842 for 8666 Fo > 4sig(Fo) and 0.1340 for all 13808 data REM 967 parameters refined using 19 restraints END WGHT 0.1365 6.0464 REM Highest difference peak 1.112, deepest hole -1.375, 1-sigma level 0.082 Q1 1 0.3371 0.9225 0.5552 11.00000 0.05 1.11 Q2 1 0.6627 0.6267 0.1982 11.00000 0.05 0.81 Q3 1 0.7086 0.5846 0.2554 11.00000 0.05 0.62 Q4 1 0.7107 0.6584 0.1875 11.00000 0.05 0.41 Q5 1 0.4416 0.9831 0.4939 11.00000 0.05 0.31 Q6 1 0.5037 1.0072 0.5323 11.00000 0.05 0.30 Q7 1 0.4403 0.9464 0.4452 11.00000 0.05 0.26 ; _shelx_res_checksum 43850 _shelx_hkl_file ; -1 0 0 141.99 5.50 -1 0 0 137.19 4.80 -1 0 0 131.99 4.90 1 0 0 130.59 5.00 -2 0 0 2313.07 68.69 -2 0 0 2408.66 70.09 -2 0 0 2370.96 69.29 2 0 0 2418.16 69.49 -3 0 0 868.21 28.60 -3 0 0 813.92 25.80 -3 0 0 884.81 26.70 -3 0 0 829.12 27.30 3 0 0 865.51 27.80 -4 0 0 1871.51 54.39 -4 0 0 1863.61 55.29 -4 0 0 1843.32 57.79 4 0 0 1795.02 56.99 -5 0 0 2030.10 60.49 -5 0 0 2075.79 63.89 -5 0 0 1931.51 59.19 -5 0 0 1953.40 58.39 -5 0 0 1980.30 59.29 5 0 0 2021.30 62.99 5 0 0 2004.50 62.79 -6 0 0 532.95 19.60 -6 0 0 586.24 24.00 -6 0 0 542.25 18.00 -6 0 0 557.04 20.30 -6 0 0 509.75 18.80 6 0 0 536.75 19.40 6 0 0 567.94 23.50 6 0 0 553.34 23.30 -7 0 0 3.80 2.90 -7 0 0 2.20 5.40 -7 0 0 9.60 2.80 -7 0 0 5.00 3.90 7 0 0 3.70 6.30 7 0 0 6.40 6.50 7 0 0 2.60 3.10 -8 0 0 116.09 6.80 -8 0 0 109.29 7.30 -8 0 0 90.89 12.00 8 0 0 83.29 7.70 8 0 0 96.09 12.90 -9 0 0 9.10 3.70 -9 0 0 2.70 7.80 -9 0 0 2.10 3.40 9 0 0 2.20 3.80 -10 0 0 211.18 20.00 -10 0 0 217.48 11.70 10 0 0 200.88 13.00 -11 0 0 56.49 14.20 -11 0 0 72.29 8.20 11 0 0 65.79 9.20 -12 0 0 77.89 17.50 -12 0 0 72.09 8.40 12 0 0 78.89 10.80 -13 0 0 -3.20 4.50 -13 0 0 -8.70 15.00 13 0 0 -3.80 6.50 -14 0 0 -8.00 19.80 -14 0 0 19.90 5.60 14 0 0 15.30 8.80 -15 0 0 17.00 5.90 15 0 0 7.50 10.50 -16 0 0 32.70 6.40 -16 1 0 4.10 5.90 15 -1 0 -10.50 9.40 -15 1 0 8.70 5.10 14 -1 0 62.39 10.00 -14 1 0 50.39 20.70 -14 1 0 68.69 8.80 13 -1 0 7.10 6.50 -13 1 0 14.70 16.10 -13 1 0 0.90 4.60 12 -1 0 14.60 6.60 -12 1 0 4.80 12.70 -12 1 0 11.20 5.10 11 -1 0 18.20 6.20 -11 1 0 14.70 11.50 -11 1 0 23.10 5.50 10 -1 0 5.40 5.00 -10 1 0 4.50 4.70 -10 1 0 9.60 9.50 -10 1 0 1.40 3.70 9 -1 0 113.29 20.80 9 -1 0 156.98 10.40 -9 1 0 150.48 8.40 -9 1 0 171.88 9.80 -9 1 0 161.08 15.90 8 -1 0 15.20 8.80 8 -1 0 25.30 5.30 -8 1 0 26.30 4.10 -8 1 0 19.20 7.50 -8 1 0 17.40 4.20 7 -1 0 -1.00 5.70 7 -1 0 1.00 6.10 -7 1 0 -0.70 5.30 -7 1 0 12.80 6.50 -7 1 0 -0.30 2.50 -7 1 0 5.80 3.10 6 -1 0 105.39 10.20 6 -1 0 109.79 10.00 -6 1 0 114.89 7.30 -6 1 0 104.19 7.70 -6 1 0 114.69 10.70 -6 1 0 121.19 5.80 -6 1 0 117.29 6.90 5 -1 0 992.40 34.70 -5 1 0 1026.60 34.10 -5 1 0 987.60 31.90 -5 1 0 988.10 30.60 -5 1 0 1058.39 36.50 -5 1 0 1002.30 32.10 -5 1 0 1062.69 32.00 4 -1 0 239.78 11.20 -4 1 0 213.68 9.40 -4 1 0 229.08 10.60 -4 1 0 225.88 12.40 -4 1 0 227.48 9.20 -4 1 0 247.88 9.30 2 -1 0 1013.70 30.40 -2 1 0 946.21 28.90 -2 1 0 965.50 31.60 -2 1 0 1032.70 30.30 1 -1 0 168.58 6.20 -1 1 0 166.08 6.40 -1 1 0 160.58 7.00 -1 1 0 153.78 6.10 -1 -1 0 1895.81 53.29 -1 -1 0 1743.13 53.39 -1 -1 0 1865.51 54.19 1 1 0 1868.21 54.19 -2 -1 0 2.10 2.10 -2 -1 0 4.10 2.30 2 1 0 3.80 2.20 2 1 0 2.30 1.90 -3 -1 0 1104.09 34.50 -3 -1 0 1098.39 35.30 3 1 0 1142.89 35.90 3 1 0 1095.19 35.40 -4 -1 0 255.67 9.50 -4 -1 0 267.37 12.50 -4 -1 0 254.67 11.20 4 1 0 246.88 12.40 4 1 0 258.37 12.80 4 1 0 258.77 10.00 -5 -1 0 46.70 5.60 -5 -1 0 38.80 3.60 -5 -1 0 44.10 4.20 -5 -1 0 39.50 6.50 5 1 0 44.70 4.50 5 1 0 35.50 6.10 5 1 0 31.90 5.90 -6 -1 0 8.10 2.80 -6 -1 0 -1.30 4.40 -6 -1 0 2.00 3.50 -6 -1 0 0.30 2.20 6 1 0 2.80 5.00 6 1 0 6.70 5.40 6 1 0 7.00 3.20 -7 -1 0 34.60 4.30 -7 -1 0 25.50 5.50 -7 -1 0 35.50 4.50 -7 -1 0 23.70 7.20 7 1 0 38.70 9.00 7 1 0 36.70 5.40 7 1 0 47.40 9.50 -8 -1 0 491.95 18.20 -8 -1 0 502.25 24.60 -8 -1 0 486.05 17.60 8 1 0 452.35 27.80 8 1 0 470.55 19.20 -9 -1 0 1.40 7.20 -9 -1 0 3.10 3.30 -9 -1 0 1.80 2.90 9 1 0 -0.30 4.30 -10 -1 0 81.69 7.20 -10 -1 0 75.59 7.50 -10 -1 0 69.69 13.20 10 1 0 76.89 9.10 -11 -1 0 -9.90 10.20 -11 -1 0 1.40 4.00 -11 -1 0 -0.20 5.40 11 1 0 3.40 5.20 -12 -1 0 -0.90 13.30 -12 -1 0 15.50 5.10 12 1 0 8.90 6.10 -13 -1 0 23.10 15.90 -13 -1 0 15.00 5.40 13 1 0 8.10 7.10 -14 -1 0 -3.60 19.70 -14 -1 0 13.80 5.60 14 1 0 16.30 8.30 -15 -1 0 -4.10 4.60 -16 -1 0 40.60 7.00 -16 2 0 62.29 8.40 15 -2 0 1.80 9.20 -15 2 0 11.70 5.50 14 -2 0 -3.90 7.30 -14 2 0 -15.40 18.40 -14 2 0 10.10 5.40 13 -2 0 8.10 6.80 -13 2 0 -8.70 15.80 -13 2 0 3.70 4.80 12 -2 0 4.40 6.10 -12 2 0 12.10 5.20 -12 2 0 3.60 13.20 11 -2 0 0.40 5.10 -11 2 0 6.00 10.90 -11 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2.60 8.40 13 6 -9 9.50 7.80 -13 -6 9 -17.40 16.90 12 6 -9 1.10 6.90 -12 -6 9 -6.30 14.10 11 6 -9 -0.20 6.20 -11 -6 9 -14.20 11.50 10 6 -9 218.98 15.30 -10 -6 9 203.98 22.30 9 6 -9 21.40 7.30 -9 -6 9 17.70 11.00 -9 -6 9 2.40 5.20 8 6 -9 13.40 6.40 -8 -6 9 -0.30 9.40 -8 -6 9 7.90 4.20 7 6 -9 117.59 8.30 7 6 -9 118.99 10.60 -7 -6 9 125.39 8.90 -7 -6 9 127.39 16.50 6 6 -9 527.95 20.10 6 6 -9 586.94 23.60 -6 -6 9 580.74 29.70 5 6 -9 12.10 20.60 5 6 -9 54.19 7.60 5 6 -9 45.30 5.70 -5 -6 9 53.69 11.20 4 6 -9 -2.40 3.30 4 6 -9 -1.40 2.90 4 6 -9 24.40 16.00 -4 -6 9 0.20 6.50 3 6 -9 53.19 7.10 3 6 -9 45.30 8.10 3 6 -9 27.60 14.70 3 6 -9 47.50 5.60 -3 -6 9 42.30 9.90 2 6 -9 156.48 9.70 2 6 -9 136.59 8.30 2 6 -9 139.69 13.30 -2 -6 9 114.59 14.30 1 6 -9 3.00 3.70 1 6 -9 -13.60 9.00 1 6 -9 8.40 12.10 1 6 -9 3.30 3.40 -1 -6 9 1.20 6.30 0 6 -9 886.11 33.00 0 6 -9 829.12 36.10 0 6 -9 865.31 29.90 0 6 -9 840.72 29.50 0 -6 9 876.81 36.50 -1 6 -9 857.31 31.00 -1 6 -9 837.12 25.80 -1 6 -9 811.12 34.00 -1 6 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11.00 -9 6 -10 59.19 19.00 -9 6 -10 55.59 9.80 -9 6 -10 54.19 7.70 -10 6 -10 17.90 9.10 -10 6 -10 24.80 5.90 -10 6 -10 4.90 8.50 -10 6 -10 14.70 19.50 -11 6 -10 11.30 10.70 -11 6 -10 -7.40 12.10 -11 6 -10 6.60 5.40 -11 6 -10 -11.20 21.80 -12 6 -10 12.70 5.60 -13 6 -10 -11.60 5.50 15 5 -10 19.70 8.20 14 5 -10 -6.30 7.50 13 5 -10 12.00 7.90 -13 -5 10 -11.50 20.40 12 5 -10 19.10 7.60 -12 -5 10 2.30 15.10 11 5 -10 8.70 7.40 -11 -5 10 22.50 13.80 10 5 -10 193.78 15.30 -10 -5 10 186.88 21.60 9 5 -10 20.00 7.20 -9 -5 10 0.40 10.50 8 5 -10 107.79 8.20 8 5 -10 107.89 10.70 -8 -5 10 145.59 18.40 -8 -5 10 96.29 8.50 7 5 -10 -5.30 4.00 7 5 -10 9.50 3.80 -7 -5 10 -0.30 8.10 6 5 -10 121.59 10.20 6 5 -10 119.49 7.80 -6 -5 10 122.69 16.60 5 5 -10 48.40 5.90 5 5 -10 40.10 6.80 -5 -5 10 37.90 10.40 4 5 -10 24.40 5.40 4 5 -10 24.60 4.50 4 5 -10 21.50 18.40 -4 -5 10 15.70 9.00 3 5 -10 52.69 6.90 3 5 -10 73.19 10.00 3 5 -10 65.39 6.10 3 5 -10 34.30 15.50 -3 -5 10 50.29 11.30 2 5 -10 26.70 10.80 2 5 -10 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5.90 2 -7 -19 -14.20 6.00 1 -7 -19 -12.00 6.30 0 -7 -19 11.20 8.10 -1 -7 -19 27.20 15.70 6 -8 -19 8.00 5.60 5 -8 -19 -6.80 5.80 4 -8 -19 19.50 7.00 3 -8 -19 14.70 7.40 2 -8 -19 19.50 7.40 1 -8 -19 5.10 7.10 5 -9 -19 8.30 6.60 4 -9 -19 16.90 7.30 3 -9 -19 -3.70 7.30 -3 -11 20 19.30 6.20 -2 -11 20 4.20 5.90 -1 -11 20 16.10 6.40 0 -11 20 0.90 6.40 -4 -10 20 15.60 7.20 -3 -10 20 7.80 6.50 2 10 -20 27.60 10.30 -2 -10 20 19.20 7.00 1 10 -20 -8.70 8.20 -1 -10 20 -0.50 5.80 0 10 -20 8.30 8.60 -1 10 -20 1.50 7.70 1 -10 20 6.10 5.80 -2 10 -20 23.10 8.80 -5 -9 20 30.50 8.00 4 9 -20 8.20 8.90 -4 -9 20 3.50 5.60 3 9 -20 20.70 8.40 2 9 -20 -0.70 8.30 1 9 -20 -4.60 7.20 0 9 -20 -3.20 6.50 -1 9 -20 -19.40 7.80 -2 9 -20 28.30 8.10 -3 9 -20 -2.20 7.90 5 8 -20 24.80 9.20 -5 -8 20 19.60 7.50 4 8 -20 8.50 8.10 3 8 -20 2.90 7.20 2 8 -20 2.60 6.60 1 8 -20 0.60 7.10 0 8 -20 0.00 6.50 -1 8 -20 -6.30 6.40 -2 8 -20 40.50 26.80 -2 8 -20 54.29 9.50 -3 8 -20 -13.20 7.00 -3 8 -20 -23.20 27.30 -4 8 -20 -4.10 32.90 6 7 -20 -4.80 10.00 -6 -7 20 -8.20 7.60 5 7 -20 22.10 7.80 4 7 -20 10.50 7.10 3 7 -20 2.50 7.20 2 7 -20 46.40 9.20 1 7 -20 10.70 7.00 0 7 -20 -5.70 6.30 -1 7 -20 0.60 7.10 -1 7 -20 -24.10 26.70 -2 7 -20 3.50 28.00 -2 7 -20 14.00 7.30 -3 7 -20 -3.80 7.20 -3 7 -20 12.90 26.50 -4 7 -20 -9.70 7.40 -4 7 -20 -20.70 26.40 6 6 -20 -4.10 7.50 5 6 -20 -7.60 7.20 4 6 -20 -1.10 7.20 3 6 -20 -1.70 6.90 -2 -6 20 6.20 28.00 1 6 -20 3.00 5.90 0 6 -20 10.70 6.70 0 6 -20 5.80 23.10 -1 6 -20 14.00 6.90 -1 6 -20 1.10 26.60 -2 6 -20 12.20 7.40 -2 6 -20 19.10 28.50 -3 6 -20 -9.30 6.90 -3 6 -20 0.40 32.50 -4 6 -20 -8.70 29.10 -4 6 -20 0.20 8.20 7 5 -20 4.00 8.80 6 5 -20 0.30 7.40 5 5 -20 -0.10 6.20 4 5 -20 16.10 7.30 -4 -5 20 11.90 23.10 3 5 -20 20.60 7.00 -3 -5 20 -12.10 21.10 2 5 -20 43.60 9.00 -2 -5 20 53.49 23.50 1 5 -20 19.90 19.80 1 5 -20 -10.60 5.90 -1 -5 20 -14.80 22.20 0 5 -20 -20.30 24.00 0 5 -20 -13.00 6.10 0 -5 20 20.40 25.20 -1 5 -20 -32.20 27.40 -2 5 -20 -6.70 31.30 -2 5 -20 24.80 7.80 -3 5 -20 -4.10 7.80 -3 5 -20 -9.00 34.90 -4 5 -20 5.70 35.00 -4 5 -20 2.10 8.20 -5 5 -20 -1.60 32.00 7 4 -20 -6.30 7.60 6 4 -20 9.10 7.30 5 4 -20 25.80 7.60 4 4 -20 8.70 6.00 -4 -4 20 17.10 22.00 3 4 -20 26.50 7.90 -3 -4 20 1.60 22.90 2 4 -20 13.10 6.80 -2 -4 20 18.90 21.60 1 4 -20 11.30 19.10 1 4 -20 16.60 7.00 -1 -4 20 28.80 22.20 0 4 -20 4.20 25.30 0 4 -20 2.60 6.20 0 -4 20 17.00 22.60 -1 4 -20 3.00 7.30 -1 4 -20 -22.10 31.60 -2 4 -20 4.20 7.80 -2 4 -20 21.30 32.50 -3 4 -20 -39.40 35.20 -3 4 -20 13.90 8.70 -4 4 -20 -12.40 8.00 -4 4 -20 -40.10 33.70 -5 4 -20 -23.10 31.30 7 3 -20 6.90 7.10 6 3 -20 -2.10 6.90 5 3 -20 -5.70 5.90 4 3 -20 31.80 8.00 -4 -3 20 29.90 22.60 -3 -3 20 27.00 21.60 2 3 -20 8.00 14.30 2 3 -20 1.90 5.70 -2 -3 20 1.50 21.20 1 3 -20 20.00 6.90 1 3 -20 -11.70 19.10 -1 -3 20 -5.50 22.40 0 3 -20 -13.00 24.90 0 3 -20 3.20 6.10 0 -3 20 -23.10 21.20 -1 3 -20 7.90 7.10 -1 3 -20 -0.40 32.00 1 -3 20 0.80 23.30 -2 3 -20 10.80 8.10 -2 3 -20 -35.20 31.00 -3 3 -20 54.69 31.90 -3 3 -20 20.70 9.20 -4 3 -20 1.80 8.10 -4 3 -20 25.80 26.30 -5 3 -20 -8.70 23.90 8 2 -20 -3.30 7.10 7 2 -20 -12.30 6.60 6 2 -20 5.70 6.10 -5 -2 20 18.50 29.70 4 2 -20 14.20 6.50 -4 -2 20 -15.90 22.40 3 2 -20 6.80 6.40 -3 -2 20 13.40 22.70 2 2 -20 21.90 14.70 2 2 -20 -2.80 6.60 -2 -2 20 2.10 22.00 1 2 -20 1.10 6.20 1 2 -20 38.30 20.60 -1 -2 20 -46.50 19.70 0 2 -20 2.60 27.00 0 2 -20 -3.20 6.10 0 -2 20 14.90 22.80 -1 2 -20 -2.50 6.50 -1 2 -20 13.00 29.10 1 -2 20 -13.30 22.40 -2 2 -20 12.10 7.70 -2 2 -20 -7.20 26.10 -3 2 -20 0.60 19.80 -3 2 -20 12.40 8.30 -4 2 -20 20.70 17.80 -4 2 -20 17.10 9.80 -5 2 -20 -1.60 16.00 8 1 -20 2.90 7.60 7 1 -20 -13.50 6.10 6 1 -20 -5.90 5.50 5 1 -20 20.30 6.90 -4 -1 20 29.40 23.00 3 1 -20 -1.00 5.60 -3 -1 20 8.50 24.10 2 1 -20 3.60 5.90 -2 -1 20 8.30 22.50 1 1 -20 12.40 6.30 1 1 -20 7.00 20.00 -1 -1 20 5.00 23.30 0 1 -20 9.80 7.10 0 1 -20 25.10 26.60 0 -1 20 26.60 23.70 -1 1 -20 17.10 23.30 1 -1 20 23.70 24.30 -2 1 -20 16.90 8.20 -2 1 -20 27.50 19.10 -3 1 -20 3.50 12.20 -3 1 -20 -8.30 8.00 -4 1 -20 30.00 10.70 -4 1 -20 17.90 10.20 -5 1 -20 3.20 9.20 8 0 -20 7.10 7.20 7 0 -20 2.80 7.00 6 0 -20 -5.20 6.10 5 0 -20 7.40 6.20 4 0 -20 0.70 6.00 -4 0 20 -1.60 22.60 3 0 -20 -1.50 6.20 -3 0 20 -9.60 23.00 2 0 -20 19.70 6.80 -2 0 20 9.30 22.20 1 0 -20 1.30 5.80 1 0 -20 -1.20 18.40 -1 0 20 -6.10 22.60 0 0 -20 8.80 6.60 0 0 -20 -15.60 21.90 0 0 20 12.70 23.30 -1 0 -20 -26.20 16.00 -1 0 -20 1.20 6.70 1 0 20 -55.19 23.00 -2 0 -20 25.50 12.30 -2 0 -20 13.60 8.00 -3 0 -20 -4.30 9.60 -3 0 -20 -4.00 8.50 -4 0 -20 -5.10 10.50 -4 0 -20 15.30 8.50 -5 0 -20 6.00 8.20 8 -1 -20 15.40 6.80 7 -1 -20 -13.50 5.40 6 -1 -20 4.80 5.90 5 -1 -20 5.70 5.70 4 -1 -20 20.60 7.30 -4 1 20 3.60 26.40 3 -1 -20 192.18 14.40 -3 1 20 146.29 31.60 2 -1 -20 -5.70 5.40 -2 1 20 -35.40 24.10 1 -1 -20 12.30 6.80 -1 1 20 -11.10 23.40 0 -1 -20 -22.40 18.40 0 1 20 11.00 23.50 -1 -1 -20 18.30 7.20 -1 -1 -20 5.20 13.90 -2 -1 -20 1.10 7.70 -2 -1 -20 10.50 9.50 -3 -1 -20 -12.90 9.60 -3 -1 -20 -7.60 8.10 -4 -1 -20 -0.70 7.90 8 -2 -20 -5.00 6.50 7 -2 -20 13.30 5.90 6 -2 -20 18.00 6.60 5 -2 -20 -0.30 5.50 4 -2 -20 -1.50 5.60 -3 2 20 -1.70 32.20 2 -2 -20 94.29 11.00 -2 2 20 63.69 26.20 -1 2 20 32.20 24.90 0 -2 -20 10.50 15.90 0 -2 -20 -8.10 6.60 0 2 20 30.50 36.90 -1 -2 -20 -12.40 10.80 -1 -2 -20 -0.10 6.70 -2 -2 -20 15.20 10.00 -2 -2 -20 7.30 8.10 -3 -2 -20 2.90 10.50 -3 -2 -20 6.90 8.80 -4 -2 -20 -13.40 8.60 8 -3 -20 -2.60 5.50 7 -3 -20 28.10 7.60 6 -3 -20 6.80 6.00 5 -3 -20 100.29 10.60 4 -3 -20 68.29 9.80 3 -3 -20 -1.30 6.10 2 -3 -20 109.99 12.10 1 -3 -20 -1.00 6.10 0 -3 -20 10.00 7.10 -1 -3 -20 10.50 12.20 -1 -3 -20 13.90 7.60 -2 -3 -20 -0.50 10.20 -2 -3 -20 2.20 8.50 -3 -3 -20 2.00 10.10 8 -4 -20 18.40 10.00 7 -4 -20 3.80 5.40 6 -4 -20 0.00 6.20 5 -4 -20 3.10 6.30 4 -4 -20 0.90 5.80 3 -4 -20 29.00 7.80 2 -4 -20 10.90 6.60 1 -4 -20 33.00 8.40 0 -4 -20 -0.60 6.60 -1 -4 -20 19.00 8.90 -2 -4 -20 -3.00 10.40 7 -5 -20 8.20 5.40 6 -5 -20 26.90 6.90 5 -5 -20 8.80 6.00 4 -5 -20 10.30 6.20 3 -5 -20 15.00 6.70 2 -5 -20 15.30 7.30 1 -5 -20 2.90 7.30 0 -5 -20 -15.60 6.90 -1 -5 -20 -12.50 8.20 6 -6 -20 3.90 5.70 5 -6 -20 5.90 6.40 4 -6 -20 4.20 6.50 3 -6 -20 -0.30 6.00 2 -6 -20 9.60 7.40 1 -6 -20 5.50 7.00 0 -6 -20 29.10 8.70 5 -7 -20 10.60 6.70 4 -7 -20 8.50 6.90 3 -7 -20 19.70 7.60 2 -7 -20 0.70 6.30 -3 -9 21 28.80 9.90 -2 -9 21 -3.40 5.60 -4 -8 21 -2.30 6.90 3 8 -21 15.70 10.00 2 8 -21 11.50 8.50 1 8 -21 11.90 7.40 0 8 -21 19.70 8.10 -1 8 -21 5.50 7.50 4 7 -21 -27.00 7.80 3 7 -21 0.60 7.00 2 7 -21 -2.10 7.70 1 7 -21 15.00 7.50 0 7 -21 -2.10 7.00 -1 7 -21 -9.00 7.00 -2 7 -21 0.50 8.80 5 6 -21 3.70 8.20 4 6 -21 19.80 7.80 3 6 -21 36.50 7.90 2 6 -21 29.60 8.70 1 6 -21 -8.70 6.90 0 6 -21 12.40 7.30 -1 6 -21 18.80 24.00 -1 6 -21 7.00 8.00 -2 6 -21 2.20 7.50 -2 6 -21 -11.00 27.90 5 5 -21 -4.30 7.00 4 5 -21 -14.50 6.90 3 5 -21 4.90 7.30 2 5 -21 8.80 6.40 1 5 -21 10.50 7.30 0 5 -21 -34.20 18.60 0 5 -21 -4.60 6.60 -1 5 -21 -0.10 23.60 -1 5 -21 6.20 7.50 -2 5 -21 8.90 7.60 -2 5 -21 -7.70 25.80 -3 5 -21 -3.10 10.30 6 4 -21 -0.80 7.70 5 4 -21 10.90 7.80 4 4 -21 -0.30 6.30 3 4 -21 5.70 6.60 2 4 -21 1.80 5.90 1 4 -21 2.10 7.20 0 4 -21 12.50 8.10 0 4 -21 5.20 21.80 -1 4 -21 8.00 7.20 -1 4 -21 18.30 22.40 -2 4 -21 -16.40 26.80 -2 4 -21 -9.40 7.50 -3 4 -21 14.30 37.40 -3 4 -21 1.10 8.40 6 3 -21 3.30 6.50 5 3 -21 3.40 6.40 4 3 -21 64.99 9.60 3 3 -21 1.90 5.90 2 3 -21 7.60 6.10 1 3 -21 2.80 6.20 1 3 -21 -16.10 16.60 0 3 -21 -33.20 19.20 0 3 -21 8.00 6.50 -1 3 -21 -10.60 24.40 -1 3 -21 -8.80 6.50 -2 3 -21 0.40 7.40 -2 3 -21 27.80 26.90 -3 3 -21 -17.70 34.90 -3 3 -21 -25.60 8.70 6 2 -21 -12.40 6.50 5 2 -21 18.40 6.60 4 2 -21 32.60 7.60 3 2 -21 21.40 7.10 2 2 -21 16.80 7.20 1 2 -21 17.20 7.70 0 2 -21 -20.00 20.00 0 2 -21 7.60 6.40 -1 2 -21 42.50 27.20 -2 2 -21 14.30 26.80 -2 2 -21 9.20 8.90 -3 2 -21 -8.80 8.80 7 1 -21 1.50 8.60 6 1 -21 -2.70 6.10 5 1 -21 16.90 6.60 4 1 -21 8.70 6.50 3 1 -21 9.40 6.40 2 1 -21 -2.30 6.50 1 1 -21 3.50 6.60 0 1 -21 -9.30 6.10 0 1 -21 -19.50 20.40 -1 1 -21 -15.20 25.00 -1 1 -21 5.60 6.90 -2 1 -21 5.30 25.10 -2 1 -21 5.30 7.50 7 0 -21 18.10 8.90 6 0 -21 9.50 6.50 5 0 -21 1.10 5.90 4 0 -21 64.39 8.70 3 0 -21 32.00 7.70 2 0 -21 95.09 11.40 1 0 -21 4.90 7.30 0 0 -21 -8.80 6.30 -1 0 -21 2.20 7.40 -2 0 -21 15.00 7.90 7 -1 -21 0.00 7.60 6 -1 -21 16.80 6.40 5 -1 -21 -3.70 5.70 4 -1 -21 79.19 9.40 3 -1 -21 37.00 7.60 2 -1 -21 34.60 8.10 1 -1 -21 1.30 6.40 0 -1 -21 -1.70 6.50 -1 -1 -21 5.40 7.70 -2 -1 -21 -4.40 9.50 6 -2 -21 -6.50 6.00 5 -2 -21 20.80 6.50 4 -2 -21 7.20 6.90 3 -2 -21 145.89 13.10 2 -2 -21 -14.80 6.50 1 -2 -21 -1.50 5.70 0 -2 -21 -13.10 6.30 -1 -2 -21 -4.40 7.10 6 -3 -21 -4.70 5.40 5 -3 -21 -10.60 5.60 4 -3 -21 6.40 6.60 3 -3 -21 14.50 7.30 2 -3 -21 17.30 7.50 1 -3 -21 -3.60 6.70 0 -3 -21 -8.60 7.50 5 -4 -21 -4.00 5.40 4 -4 -21 1.40 6.50 3 -4 -21 -0.20 5.90 2 -4 -21 -0.20 5.90 1 -4 -21 -10.30 6.50 4 -5 -21 9.80 6.20 3 -5 -21 -10.70 6.50 2 -5 -21 1.30 6.40 3 5 -22 16.50 10.00 2 5 -22 12.80 7.20 1 5 -22 -13.60 7.50 0 5 -22 2.90 9.60 3 4 -22 10.90 7.90 2 4 -22 5.60 6.30 1 4 -22 -1.90 7.60 0 4 -22 12.60 7.80 4 3 -22 5.50 6.80 3 3 -22 -2.70 7.40 2 3 -22 -5.90 6.90 1 3 -22 -13.20 5.70 0 3 -22 19.30 7.70 4 2 -22 -4.70 6.90 3 2 -22 -9.20 5.80 2 2 -22 -2.00 6.20 1 2 -22 0.20 6.70 0 2 -22 1.80 7.20 4 1 -22 26.10 6.60 3 1 -22 -12.80 6.60 2 1 -22 11.50 6.70 1 1 -22 7.70 6.70 0 1 -22 -5.90 8.50 4 0 -22 2.80 5.80 3 0 -22 3.70 6.90 2 0 -22 15.90 6.70 1 0 -22 -4.00 6.90 0 0 -22 -2.60 9.90 4 -1 -22 23.70 7.20 3 -1 -22 68.39 8.70 2 -1 -22 3.70 6.60 1 -1 -22 5.30 7.00 2 -2 -22 90.69 15.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 74235 _olex2_submission_special_instructions 'No special instructions were received' _site XU loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 Cl1 Cl 0.79584(13) 0.74887(9) 0.24499(9) 0.0744(5) Uani 1 1 d . . . . . Cl2 Cl 0.65996(16) 0.60874(16) 0.24424(13) 0.1274(10) Uani 1 1 d . . . . . Cl3 Cl 0.4360(2) 0.97262(13) 0.58177(14) 0.1148(7) Uani 1 1 d . . . . . Cl4 Cl 0.3201(2) 0.82778(14) 0.52719(16) 0.1245(8) Uani 1 1 d . . . . . O2 O 0.4245(2) 0.58641(16) -0.00467(16) 0.0362(7) Uani 1 1 d . . . . . O3 O 0.8174(2) 0.50649(17) -0.02259(17) 0.0402(7) Uani 1 1 d . . . . . O6 O 0.6046(2) 0.76789(16) 0.44975(19) 0.0436(8) Uani 1 1 d . . . . . O5 O 0.6996(2) 0.45415(16) 0.45088(19) 0.0445(8) Uani 1 1 d . . . . . O1 O 0.7535(2) 0.80827(18) 0.03633(19) 0.0463(8) Uani 1 1 d . . . . . O4 O 1.0594(3) 0.72041(18) 0.18790(19) 0.0484(8) Uani 1 1 d . . . . . N4 N 0.5847(3) 1.2593(2) 0.1947(2) 0.0431(9) Uani 1 1 d . . . . . C68 C 0.4965(3) 0.7118(2) 0.0497(2) 0.0293(9) Uani 1 1 d . . . . . C72 C 0.6024(3) 0.6266(2) -0.0229(2) 0.0303(9) Uani 1 1 d . . . . . H72 H 0.610245 0.577343 -0.051087 0.036 Uiso 1 1 calc R U . . . C60 C 0.6310(3) 0.6898(2) 0.4494(2) 0.0326(9) Uani 1 1 d . . . . . C61 C 0.5489(3) 0.6342(2) 0.4313(2) 0.0310(9) Uani 1 1 d . . . . . C13 C 0.3996(3) 0.7118(2) 0.1681(2) 0.0277(8) Uani 1 1 d . . . . . C42 C 0.9127(3) 0.5034(2) 0.3638(2) 0.0334(9) Uani 1 1 d . . . . . H42 H 0.863919 0.462368 0.370498 0.040 Uiso 1 1 calc R U . . . C69 C 0.5785(3) 0.7675(2) 0.0603(2) 0.0335(9) Uani 1 1 d . . . . . H69 H 0.571241 0.816413 0.089283 0.040 Uiso 1 1 calc R U . . . C19 C 0.2910(3) 0.5117(2) 0.3256(2) 0.0302(9) Uani 1 1 d . . . . . H19 H 0.253622 0.551934 0.349660 0.036 Uiso 1 1 calc R U . . . C73 C 0.5089(3) 0.6407(2) 0.0059(2) 0.0309(9) Uani 1 1 d . . . . . C58 C 0.7550(3) 0.5879(2) 0.4679(2) 0.0317(9) Uani 1 1 d . . . . . C16 C 0.4159(3) 0.6742(2) 0.3252(2) 0.0296(9) Uani 1 1 d . . . . . C14 C 0.3813(3) 0.6354(2) 0.1873(2) 0.0299(9) Uani 1 1 d . . . . . H14 H 0.363975 0.594871 0.146120 0.036 Uiso 1 1 calc R U . . . C45 C 1.0460(3) 0.6236(2) 0.3414(2) 0.0332(9) Uani 1 1 d . . . . . H45 H 1.091152 0.666287 0.333060 0.040 Uiso 1 1 calc R U . . . C15 C 0.3873(3) 0.6156(2) 0.2637(2) 0.0283(8) Uani 1 1 d . . . . . C20 C 0.2711(3) 0.4340(2) 0.3391(2) 0.0324(9) Uani 1 1 d . . . . . H20 H 0.220521 0.421964 0.372257 0.039 Uiso 1 1 calc R U . . . N3 N 0.2689(4) 0.1348(2) 0.3576(3) 0.0537(11) Uani 1 1 d . . . . . C67 C 0.3955(3) 0.7286(2) 0.0834(2) 0.0316(9) Uani 1 1 d . . . . . H67A H 0.380134 0.784645 0.078952 0.038 Uiso 1 1 calc R U . . . H67B H 0.337649 0.696140 0.052142 0.038 Uiso 1 1 calc R U . . . C41 C 0.9293(3) 0.5662(2) 0.4212(2) 0.0315(9) Uani 1 1 d . . . . . C59 C 0.7326(3) 0.6675(2) 0.4675(2) 0.0335(9) Uani 1 1 d . . . . . H59 H 0.787661 0.706613 0.479665 0.040 Uiso 1 1 calc R U . . . C71 C 0.6850(3) 0.6820(2) -0.0118(2) 0.0300(9) Uani 1 1 d . . . . . C43 C 0.9629(3) 0.4971(2) 0.2976(2) 0.0311(9) Uani 1 1 d . . . . . C12 C 0.4253(3) 0.7707(2) 0.2294(2) 0.0318(9) Uani 1 1 d . . . . . C18 C 0.3646(3) 0.5321(2) 0.2776(2) 0.0297(9) Uani 1 1 d . . . . . C17 C 0.4326(3) 0.7503(2) 0.3061(2) 0.0335(9) Uani 1 1 d . . . . . H17 H 0.449882 0.790753 0.347268 0.040 Uiso 1 1 calc R U . . . C82 C 0.8765(3) 0.5581(2) 0.0311(2) 0.0332(9) Uani 1 1 d . . . . . C6 C 0.5064(3) 1.0133(2) 0.2030(2) 0.0344(9) Uani 1 1 d . . . . . C21 C 0.3244(3) 0.3732(2) 0.3046(2) 0.0329(9) Uani 1 1 d . . . . . C66 C 0.4374(3) 0.6576(2) 0.4101(2) 0.0322(9) Uani 1 1 d . . . . . H66A H 0.388676 0.614678 0.420209 0.039 Uiso 1 1 calc R U . . . H66B H 0.424422 0.705217 0.443751 0.039 Uiso 1 1 calc R U . . . C40 C 0.9991(3) 0.6279(2) 0.4096(2) 0.0342(9) Uani 1 1 d . . . . . C77 C 0.8667(3) 0.6385(2) 0.0212(2) 0.0336(9) Uani 1 1 d . . . . . C70 C 0.6714(3) 0.7538(2) 0.0295(2) 0.0333(9) Uani 1 1 d . . . . . C44 C 1.0304(3) 0.5600(2) 0.2849(2) 0.0330(9) Uani 1 1 d . . . . . C63 C 0.6737(3) 0.5320(2) 0.4490(2) 0.0325(9) Uani 1 1 d . . . . . O7 O 0.2145(4) -0.0053(2) 0.4205(2) 0.0862(14) Uani 1 1 d . . . . . H7A H 0.222531 0.040017 0.406129 0.129 Uiso 1 1 calc R U . . . N2 N 0.8378(4) 0.0671(2) -0.0047(3) 0.0578(12) Uani 1 1 d . . . . . C23 C 0.4165(3) 0.4708(2) 0.2428(2) 0.0353(9) Uani 1 1 d . . . . . H23 H 0.466641 0.482826 0.209244 0.042 Uiso 1 1 calc R U . . . C62 C 0.5721(3) 0.5549(2) 0.4314(2) 0.0329(9) Uani 1 1 d . . . . . H62 H 0.517130 0.515722 0.419052 0.040 Uiso 1 1 calc R U . . . C57 C 0.8669(3) 0.5661(2) 0.4896(2) 0.0346(9) Uani 1 1 d . . . . . H57A H 0.900659 0.603970 0.532540 0.042 Uiso 1 1 calc R U . . . H57B H 0.867246 0.513064 0.508840 0.042 Uiso 1 1 calc R U . . . C81 C 0.9449(3) 0.5351(2) 0.0920(2) 0.0334(9) Uani 1 1 d . . . . . H81 H 0.950943 0.480539 0.098041 0.040 Uiso 1 1 calc R U . . . C85 C 1.0809(3) 0.5626(3) 0.2105(2) 0.0357(10) Uani 1 1 d . . . . . H85A H 1.143330 0.599035 0.220379 0.043 Uiso 1 1 calc R U . . . H85B H 1.103800 0.509557 0.194520 0.043 Uiso 1 1 calc R U . . . C51 C 0.8401(3) 0.3974(2) 0.2154(3) 0.0356(10) Uani 1 1 d . . . . . H51 H 0.783850 0.427490 0.229860 0.043 Uiso 1 1 calc R U . . . C80 C 1.0055(3) 0.5898(2) 0.1449(2) 0.0324(9) Uani 1 1 d . . . . . C50 C 0.8189(3) 0.3289(2) 0.1668(3) 0.0368(10) Uani 1 1 d . . . . . H50 H 0.748560 0.313313 0.147457 0.044 Uiso 1 1 calc R U . . . C34 C 1.0684(3) 0.8330(2) 0.5743(3) 0.0357(10) Uani 1 1 d . . . . . C22 C 0.3971(3) 0.3930(2) 0.2556(3) 0.0381(10) Uani 1 1 d . . . . . H22 H 0.433723 0.352759 0.230815 0.046 Uiso 1 1 calc R U . . . C37 C 1.0230(3) 0.6988(2) 0.4670(2) 0.0337(9) Uani 1 1 d . . . . . C76 C 0.7882(3) 0.6650(3) -0.0414(2) 0.0354(9) Uani 1 1 d . . . . . H76A H 0.776555 0.623563 -0.085547 0.042 Uiso 1 1 calc R U . . . H76B H 0.816363 0.713147 -0.060990 0.042 Uiso 1 1 calc R U . . . C3 C 0.5350(3) 1.0976(2) 0.1989(3) 0.0349(9) Uani 1 1 d . . . . . C83 C 0.8289(3) 0.4247(2) -0.0150(3) 0.0387(10) Uani 1 1 d . . . . . H83A H 0.789049 0.393962 -0.059960 0.058 Uiso 1 1 calc R U . . . H83B H 0.802598 0.410889 0.033049 0.058 Uiso 1 1 calc R U . . . H83C H 0.902819 0.412868 -0.012733 0.058 Uiso 1 1 calc R U . . . C46 C 0.9416(3) 0.4234(2) 0.2437(3) 0.0351(9) Uani 1 1 d . . . . . C10 C 0.3784(3) 0.9047(2) 0.1856(3) 0.0382(10) Uani 1 1 d . . . . . H10 H 0.308858 0.885250 0.168433 0.046 Uiso 1 1 calc R U . . . C35 C 1.0238(4) 0.8391(3) 0.4981(3) 0.0431(11) Uani 1 1 d . . . . . H35 H 1.008171 0.889600 0.481765 0.052 Uiso 1 1 calc R U . . . C36 C 1.0018(4) 0.7735(2) 0.4455(3) 0.0391(10) Uani 1 1 d . . . . . H36 H 0.971538 0.779735 0.393718 0.047 Uiso 1 1 calc R U . . . C48 C 1.0012(3) 0.3079(3) 0.1750(3) 0.0401(10) Uani 1 1 d . . . . . H48 H 1.057647 0.277200 0.161904 0.048 Uiso 1 1 calc R U . . . C49 C 0.8994(3) 0.2822(2) 0.1457(3) 0.0359(10) Uani 1 1 d . . . . . C9 C 0.4515(3) 0.8542(2) 0.2176(2) 0.0323(9) Uani 1 1 d . . . . . C4 C 0.6143(3) 1.1369(3) 0.2511(3) 0.0402(10) Uani 1 1 d . . . . . H4 H 0.653190 1.109497 0.289576 0.048 Uiso 1 1 calc R U . . . C11 C 0.4058(3) 0.9825(2) 0.1784(3) 0.0407(11) Uani 1 1 d . . . . . H11 H 0.354706 1.015646 0.156287 0.049 Uiso 1 1 calc R U . . . C31 C 1.0926(3) 0.9033(3) 0.6305(3) 0.0388(10) Uani 1 1 d . . . . . C26 C 0.3043(3) 0.2905(2) 0.3211(2) 0.0356(10) Uani 1 1 d . . . . . C79 C 0.9965(3) 0.6692(3) 0.1340(2) 0.0358(10) Uani 1 1 d . . . . . C7 C 0.5803(3) 0.9630(2) 0.2343(3) 0.0408(11) Uani 1 1 d . . . . . H7 H 0.649986 0.982324 0.250796 0.049 Uiso 1 1 calc R U . . . C47 C 1.0216(3) 0.3770(2) 0.2226(3) 0.0404(10) Uani 1 1 d . . . . . H47 H 1.091965 0.393250 0.241376 0.048 Uiso 1 1 calc R U . . . N1 N 1.1349(4) 1.0387(3) 0.7366(3) 0.0601(12) Uani 1 1 d . . . . . O8 O 0.8131(4) 0.9220(3) -0.0981(3) 0.0862(13) Uani 1 1 d D . . . . H8B H 0.829238 0.969543 -0.101766 0.129 Uiso 0.215(19) 1 calc R U P A 2 H8A H 0.815976 0.961637 -0.065494 0.129 Uiso 0.785(19) 1 calc R U P A 1 C74 C 0.4070(3) 0.5417(2) -0.0787(3) 0.0369(10) Uani 1 1 d . . . . . H74A H 0.404227 0.577337 -0.120261 0.055 Uiso 1 1 calc R U . . . H74B H 0.340619 0.511006 -0.083145 0.055 Uiso 1 1 calc R U . . . H74C H 0.463998 0.505875 -0.083693 0.055 Uiso 1 1 calc R U . . . C78 C 0.9291(3) 0.6929(2) 0.0736(3) 0.0362(10) Uani 1 1 d . . . . . H78 H 0.924721 0.747487 0.067214 0.043 Uiso 1 1 calc R U . . . C54 C 0.8780(4) 0.2081(2) 0.0930(3) 0.0387(10) Uani 1 1 d . . . . . C2 C 0.4819(4) 1.1420(2) 0.1445(3) 0.0398(10) Uani 1 1 d . . . . . H2 H 0.427272 1.118122 0.107303 0.048 Uiso 1 1 calc R U . . . C39 C 1.0890(4) 0.7575(3) 0.5958(3) 0.0426(11) Uani 1 1 d . . . . . H39 H 1.118160 0.750967 0.647794 0.051 Uiso 1 1 calc R U . . . C8 C 0.5524(3) 0.8849(2) 0.2414(3) 0.0389(10) Uani 1 1 d . . . . . H8 H 0.603653 0.851591 0.263101 0.047 Uiso 1 1 calc R U . . . C38 C 1.0676(4) 0.6922(3) 0.5429(3) 0.0418(11) Uani 1 1 d . . . . . H38 H 1.083716 0.641671 0.558800 0.050 Uiso 1 1 calc R U . . . C25 C 0.3828(4) 0.2371(3) 0.3246(3) 0.0497(12) Uani 1 1 d . . . . . H25 H 0.450974 0.252759 0.314910 0.060 Uiso 1 1 calc R U . . . C5 C 0.6359(4) 1.2161(3) 0.2465(3) 0.0434(11) Uani 1 1 d . . . . . H5 H 0.690663 1.241546 0.282425 0.052 Uiso 1 1 calc R U . . . C1 C 0.5091(4) 1.2210(3) 0.1448(3) 0.0403(10) Uani 1 1 d . . . . . H1 H 0.471534 1.250011 0.107107 0.048 Uiso 1 1 calc R U . . . C27 C 0.2071(4) 0.2631(3) 0.3375(3) 0.0413(10) Uani 1 1 d . . . . . H27 H 0.150497 0.297310 0.337001 0.050 Uiso 1 1 calc R U . . . C30 C 1.1197(4) 0.9762(3) 0.6061(3) 0.0484(12) Uani 1 1 d . . . . . H30 H 1.124946 0.981574 0.552599 0.058 Uiso 1 1 calc R U . . . C65 C 0.6849(4) 0.8234(3) 0.4400(3) 0.0478(12) Uani 1 1 d . . . . . H65A H 0.718933 0.805368 0.394566 0.072 Uiso 1 1 calc R U . . . H65B H 0.736525 0.828818 0.486761 0.072 Uiso 1 1 calc R U . . . H65C H 0.654891 0.874489 0.431874 0.072 Uiso 1 1 calc R U . . . C28 C 0.1936(4) 0.1866(3) 0.3542(3) 0.0494(12) Uani 1 1 d . . . . . H28 H 0.126154 0.169279 0.364112 0.059 Uiso 1 1 calc R U . . . C64 C 0.6299(4) 0.3970(3) 0.4063(3) 0.0479(12) Uani 1 1 d . . . . . H64A H 0.614188 0.412258 0.353007 0.072 Uiso 1 1 calc R U . . . H64B H 0.565076 0.393318 0.430100 0.072 Uiso 1 1 calc R U . . . H64C H 0.661976 0.345753 0.404807 0.072 Uiso 1 1 calc R U . . . C53 C 0.9560(4) 0.1694(3) 0.0591(3) 0.0533(13) Uani 1 1 d . . . . . H53 H 1.025998 0.190227 0.068555 0.064 Uiso 1 1 calc R U . . . C55 C 0.7784(4) 0.1727(3) 0.0752(3) 0.0533(13) Uani 1 1 d . . . . . H55 H 0.721253 0.195920 0.096687 0.064 Uiso 1 1 calc R U . . . C24 C 0.3619(4) 0.1611(3) 0.3422(3) 0.0539(13) Uani 1 1 d . . . . . H24 H 0.417013 0.125555 0.343429 0.065 Uiso 1 1 calc R U . . . C29 C 1.1390(4) 1.0405(3) 0.6607(3) 0.0569(14) Uani 1 1 d . . . . . H29 H 1.156375 1.089609 0.642593 0.068 Uiso 1 1 calc R U . . . C75 C 0.7421(4) 0.8831(3) 0.0759(3) 0.0526(13) Uani 1 1 d . . . . . H75A H 0.683476 0.908783 0.048635 0.079 Uiso 1 1 calc R U . . . H75B H 0.806336 0.915645 0.077098 0.079 Uiso 1 1 calc R U . . . H75C H 0.728615 0.876469 0.129472 0.079 Uiso 1 1 calc R U . . . C32 C 1.0894(4) 0.9003(3) 0.7099(3) 0.0518(12) Uani 1 1 d . . . . . H32 H 1.072642 0.852032 0.730141 0.062 Uiso 1 1 calc R U . . . C56 C 0.7623(5) 0.1037(3) 0.0263(3) 0.0641(15) Uani 1 1 d . . . . . H56 H 0.693176 0.081507 0.014388 0.077 Uiso 1 1 calc R U . . . C33 C 1.1110(4) 0.9689(3) 0.7595(3) 0.0596(14) Uani 1 1 d . . . . . H33 H 1.108360 0.965542 0.813664 0.072 Uiso 1 1 calc R U . . . C52 C 0.9316(5) 0.1004(3) 0.0117(3) 0.0618(15) Uani 1 1 d . . . . . H52 H 0.986887 0.075375 -0.010618 0.074 Uiso 1 1 calc R U . . . C84 C 1.0595(5) 0.8017(3) 0.1765(4) 0.0729(18) Uani 1 1 d . . . . . H84A H 1.084315 0.809858 0.126477 0.109 Uiso 1 1 calc R U . . . H84B H 1.105861 0.831253 0.218901 0.109 Uiso 1 1 calc R U . . . H84C H 0.988492 0.820132 0.176318 0.109 Uiso 1 1 calc R U . . . C88 C 0.1762(7) -0.0568(4) 0.3569(4) 0.094(2) Uani 1 1 d . . . . . H88A H 0.120191 -0.032416 0.325201 0.142 Uiso 1 1 calc R U . . . H88B H 0.148695 -0.105323 0.374869 0.142 Uiso 1 1 calc R U . . . H88C H 0.232529 -0.069197 0.325404 0.142 Uiso 1 1 calc R U . . . C86 C 0.7700(7) 0.6490(4) 0.2225(6) 0.116(3) Uani 1 1 d . . . . . H86A H 0.771247 0.637653 0.165702 0.140 Uiso 1 1 calc R U . . . H86B H 0.828452 0.621379 0.249112 0.140 Uiso 1 1 calc R U . . . C87 C 0.4028(7) 0.8986(5) 0.5061(5) 0.115(3) Uani 1 1 d . . . . . H87A H 0.370645 0.922691 0.459524 0.138 Uiso 1 1 calc R U . . . H87B H 0.467429 0.874151 0.492641 0.138 Uiso 1 1 calc R U . . . C89A C 0.812(4) 0.879(3) -0.1708(17) 0.113(10) Uani 0.215(19) 1 d D U P A 2 H89A H 0.745670 0.848478 -0.183784 0.170 Uiso 0.215(19) 1 calc R U P A 2 H89B H 0.869981 0.843988 -0.168927 0.170 Uiso 0.215(19) 1 calc R U P A 2 H89C H 0.818744 0.915964 -0.210719 0.170 Uiso 0.215(19) 1 calc R U P A 2 C89 C 0.8567(9) 0.9427(10) -0.1657(6) 0.110(5) Uani 0.785(19) 1 d D U P A 1 H89D H 0.805054 0.969722 -0.198812 0.165 Uiso 0.785(19) 1 calc R U P A 1 H89E H 0.876299 0.894901 -0.194906 0.165 Uiso 0.785(19) 1 calc R U P A 1 H89F H 0.918824 0.977671 -0.149756 0.165 Uiso 0.785(19) 1 calc R U P A 1 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 Cl1 0.0840(11) 0.0710(10) 0.0684(10) -0.0038(7) 0.0137(8) 0.0162(8) Cl2 0.0793(12) 0.177(2) 0.1173(16) -0.0623(16) 0.0490(12) -0.0536(13) Cl3 0.148(2) 0.0909(14) 0.1083(16) 0.0101(12) 0.0213(14) 0.0266(13) Cl4 0.1341(19) 0.0982(15) 0.148(2) -0.0021(14) 0.0531(16) 0.0085(14) O2 0.0357(16) 0.0332(15) 0.0387(17) -0.0054(13) 0.0092(13) -0.0076(12) O3 0.0385(16) 0.0367(16) 0.0425(18) -0.0005(13) -0.0022(13) -0.0041(13) O6 0.0428(17) 0.0267(15) 0.060(2) -0.0014(14) 0.0066(15) 0.0009(13) O5 0.0443(18) 0.0284(15) 0.059(2) 0.0062(14) -0.0034(15) 0.0013(13) O1 0.0425(18) 0.0370(17) 0.058(2) -0.0028(15) 0.0090(15) -0.0106(14) O4 0.0497(19) 0.0380(17) 0.052(2) -0.0037(15) -0.0071(15) -0.0071(14) N4 0.043(2) 0.0332(19) 0.054(2) 0.0067(18) 0.0094(19) 0.0011(17) C68 0.031(2) 0.028(2) 0.028(2) 0.0054(16) 0.0008(16) 0.0028(16) C72 0.033(2) 0.029(2) 0.029(2) 0.0029(16) 0.0033(17) 0.0015(17) C60 0.041(2) 0.027(2) 0.030(2) -0.0011(17) 0.0059(18) -0.0016(17) C61 0.039(2) 0.033(2) 0.022(2) 0.0027(16) 0.0049(17) 0.0021(18) C13 0.0254(19) 0.0267(19) 0.032(2) 0.0049(16) 0.0046(16) 0.0028(16) C42 0.034(2) 0.028(2) 0.037(2) 0.0046(18) -0.0010(18) 0.0008(17) C69 0.040(2) 0.0246(19) 0.035(2) 0.0003(17) 0.0045(18) -0.0007(17) C19 0.026(2) 0.033(2) 0.031(2) 0.0006(17) 0.0041(16) 0.0030(17) C73 0.033(2) 0.029(2) 0.031(2) 0.0068(17) 0.0045(17) -0.0019(17) C58 0.036(2) 0.036(2) 0.023(2) 0.0019(17) 0.0033(16) 0.0014(18) C16 0.028(2) 0.032(2) 0.029(2) 0.0023(17) 0.0073(16) 0.0030(16) C14 0.029(2) 0.031(2) 0.029(2) -0.0010(17) 0.0028(16) 0.0017(16) C45 0.029(2) 0.034(2) 0.035(2) 0.0042(18) -0.0008(17) -0.0008(17) C15 0.028(2) 0.0269(19) 0.031(2) 0.0048(16) 0.0048(16) 0.0034(16) C20 0.027(2) 0.037(2) 0.033(2) 0.0039(18) 0.0036(17) -0.0033(17) N3 0.070(3) 0.036(2) 0.058(3) 0.0103(19) 0.012(2) -0.001(2) C67 0.036(2) 0.0262(19) 0.033(2) 0.0024(17) 0.0028(17) 0.0022(17) C41 0.028(2) 0.034(2) 0.032(2) 0.0051(17) -0.0018(17) 0.0056(17) C59 0.035(2) 0.032(2) 0.033(2) 0.0018(17) 0.0030(18) -0.0029(17) C71 0.029(2) 0.034(2) 0.027(2) 0.0047(17) 0.0029(16) 0.0002(17) C43 0.029(2) 0.031(2) 0.034(2) 0.0033(17) 0.0022(17) 0.0054(17) C12 0.033(2) 0.028(2) 0.035(2) 0.0034(17) 0.0050(17) 0.0046(17) C18 0.029(2) 0.029(2) 0.031(2) 0.0018(17) 0.0016(16) 0.0014(16) C17 0.038(2) 0.032(2) 0.030(2) -0.0017(17) 0.0042(17) 0.0054(18) C82 0.026(2) 0.042(2) 0.029(2) -0.0036(18) 0.0037(17) -0.0039(18) C6 0.039(2) 0.027(2) 0.037(2) 0.0032(17) 0.0039(18) 0.0039(18) C21 0.038(2) 0.029(2) 0.032(2) 0.0030(17) 0.0016(18) -0.0027(17) C66 0.033(2) 0.031(2) 0.033(2) -0.0005(17) 0.0060(17) -0.0016(17) C40 0.032(2) 0.033(2) 0.035(2) -0.0001(18) -0.0020(18) 0.0052(18) C77 0.028(2) 0.042(2) 0.032(2) 0.0029(18) 0.0080(17) 0.0003(18) C70 0.035(2) 0.030(2) 0.034(2) 0.0045(17) 0.0005(18) -0.0083(17) C44 0.025(2) 0.037(2) 0.036(2) 0.0030(18) 0.0002(17) 0.0032(17) C63 0.040(2) 0.028(2) 0.029(2) 0.0050(17) 0.0028(18) 0.0000(18) O7 0.143(4) 0.050(2) 0.065(3) 0.014(2) 0.010(3) -0.024(3) N2 0.080(3) 0.037(2) 0.054(3) -0.0056(19) 0.008(2) -0.003(2) C23 0.043(2) 0.030(2) 0.035(2) 0.0023(18) 0.0141(19) 0.0007(18) C62 0.038(2) 0.031(2) 0.029(2) 0.0034(17) 0.0038(17) -0.0049(17) C57 0.035(2) 0.037(2) 0.032(2) 0.0054(18) 0.0011(18) 0.0036(18) C81 0.029(2) 0.033(2) 0.038(2) -0.0007(18) 0.0078(18) -0.0016(17) C85 0.030(2) 0.039(2) 0.037(2) -0.0010(19) 0.0048(18) 0.0006(18) C51 0.032(2) 0.031(2) 0.044(3) 0.0035(19) 0.0068(19) 0.0011(17) C80 0.027(2) 0.037(2) 0.032(2) -0.0007(18) 0.0062(17) 0.0024(17) C50 0.033(2) 0.032(2) 0.045(3) 0.0061(19) 0.0048(19) -0.0057(18) C34 0.034(2) 0.033(2) 0.039(2) -0.0010(18) 0.0015(18) -0.0016(18) C22 0.047(3) 0.030(2) 0.039(2) -0.0014(18) 0.015(2) 0.0024(19) C37 0.032(2) 0.035(2) 0.034(2) 0.0009(18) 0.0020(17) 0.0003(17) C76 0.033(2) 0.040(2) 0.033(2) 0.0052(19) 0.0056(18) -0.0037(18) C3 0.038(2) 0.030(2) 0.038(2) 0.0043(18) 0.0071(19) 0.0047(18) C83 0.035(2) 0.038(2) 0.042(3) 0.001(2) 0.0065(19) -0.0035(19) C46 0.036(2) 0.029(2) 0.040(2) 0.0026(18) 0.0034(18) 0.0001(18) C10 0.034(2) 0.032(2) 0.048(3) 0.0022(19) 0.0013(19) 0.0002(18) C35 0.050(3) 0.036(2) 0.041(3) 0.004(2) -0.003(2) 0.002(2) C36 0.050(3) 0.036(2) 0.030(2) 0.0047(18) -0.0021(19) 0.000(2) C48 0.039(2) 0.036(2) 0.045(3) -0.002(2) 0.006(2) 0.0064(19) C49 0.042(2) 0.029(2) 0.037(2) 0.0036(18) 0.0062(19) -0.0023(18) C9 0.040(2) 0.026(2) 0.031(2) 0.0008(17) 0.0066(18) 0.0034(17) C4 0.037(2) 0.035(2) 0.047(3) 0.005(2) -0.001(2) 0.0022(19) C11 0.034(2) 0.029(2) 0.058(3) 0.009(2) -0.002(2) 0.0031(18) C31 0.035(2) 0.041(2) 0.039(3) -0.001(2) -0.0007(19) -0.0008(19) C26 0.042(2) 0.033(2) 0.031(2) 0.0036(18) 0.0021(18) -0.0029(19) C79 0.031(2) 0.040(2) 0.035(2) -0.0051(19) 0.0042(18) -0.0048(18) C7 0.036(2) 0.034(2) 0.051(3) 0.006(2) -0.004(2) 0.0036(19) C47 0.033(2) 0.035(2) 0.050(3) -0.004(2) -0.002(2) 0.0040(18) N1 0.059(3) 0.054(3) 0.060(3) -0.015(2) -0.006(2) -0.005(2) O8 0.101(3) 0.078(3) 0.076(3) -0.010(2) 0.005(3) 0.014(3) C74 0.039(2) 0.029(2) 0.042(3) -0.0039(18) 0.0051(19) -0.0006(18) C78 0.034(2) 0.033(2) 0.041(3) 0.0015(19) 0.0057(19) -0.0011(18) C54 0.047(3) 0.030(2) 0.039(2) 0.0067(19) 0.003(2) -0.0013(19) C2 0.047(3) 0.032(2) 0.039(3) 0.0049(19) -0.001(2) 0.0005(19) C39 0.043(3) 0.042(2) 0.039(3) 0.004(2) -0.010(2) -0.002(2) C8 0.039(2) 0.030(2) 0.046(3) 0.0046(19) -0.003(2) 0.0077(18) C38 0.046(3) 0.033(2) 0.044(3) 0.005(2) -0.008(2) 0.0014(19) C25 0.051(3) 0.037(2) 0.064(3) 0.012(2) 0.015(2) 0.002(2) C5 0.038(2) 0.035(2) 0.055(3) 0.002(2) 0.001(2) -0.007(2) C1 0.046(3) 0.034(2) 0.041(3) 0.008(2) 0.004(2) 0.004(2) C27 0.042(3) 0.038(2) 0.043(3) 0.005(2) 0.002(2) -0.007(2) C30 0.050(3) 0.042(3) 0.051(3) 0.000(2) 0.003(2) -0.006(2) C65 0.054(3) 0.029(2) 0.060(3) 0.006(2) 0.003(2) -0.001(2) C28 0.053(3) 0.041(3) 0.053(3) 0.006(2) 0.008(2) -0.014(2) C64 0.060(3) 0.030(2) 0.050(3) -0.001(2) -0.003(2) 0.000(2) C53 0.055(3) 0.037(3) 0.067(3) -0.009(2) 0.013(3) -0.002(2) C55 0.051(3) 0.049(3) 0.057(3) -0.010(2) 0.007(2) -0.007(2) C24 0.069(3) 0.038(3) 0.060(3) 0.017(2) 0.020(3) 0.010(2) C29 0.061(3) 0.041(3) 0.064(4) -0.005(3) -0.001(3) -0.011(2) C75 0.060(3) 0.035(2) 0.060(3) -0.007(2) 0.012(3) -0.016(2) C32 0.058(3) 0.052(3) 0.041(3) -0.002(2) -0.002(2) -0.008(2) C56 0.066(4) 0.053(3) 0.067(4) -0.009(3) -0.002(3) -0.012(3) C33 0.065(3) 0.065(4) 0.043(3) -0.013(3) -0.002(3) -0.011(3) C52 0.077(4) 0.038(3) 0.070(4) -0.007(3) 0.017(3) 0.005(3) C84 0.091(4) 0.042(3) 0.075(4) 0.000(3) -0.022(3) -0.021(3) C88 0.135(7) 0.071(4) 0.075(5) 0.009(4) 0.011(4) -0.030(4) C86 0.119(6) 0.063(4) 0.189(9) 0.029(5) 0.093(7) 0.016(4) C87 0.101(6) 0.129(7) 0.108(7) -0.005(6) -0.007(5) 0.004(5) C89A 0.108(15) 0.151(17) 0.082(14) 0.003(14) 0.014(12) 0.039(13) C89 0.103(8) 0.176(12) 0.057(5) 0.004(6) 0.021(5) 0.055(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' Cl Cl 0.3281 0.5435 '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 C73 O2 C74 115.8(3) . . ? C82 O3 C83 117.2(3) . . ? C60 O6 C65 116.8(3) . . ? C63 O5 C64 117.1(3) . . ? C70 O1 C75 118.0(4) . . ? C79 O4 C84 117.7(4) . . ? C1 N4 C5 115.8(4) . . ? C69 C68 C73 118.0(4) . . ? C69 C68 C67 120.5(4) . . ? C73 C68 C67 121.5(3) . . ? C73 C72 H72 119.0 . . ? C73 C72 C71 122.0(4) . . ? C71 C72 H72 119.0 . . ? O6 C60 C61 116.1(4) . . ? O6 C60 C59 122.8(4) . . ? C59 C60 C61 121.1(4) . . ? C60 C61 C66 121.8(4) . . ? C60 C61 C62 117.8(4) . . ? C62 C61 C66 120.4(4) . . ? C14 C13 C67 120.3(3) . . ? C14 C13 C12 117.7(4) . . ? C12 C13 C67 122.0(3) . . ? C41 C42 H42 118.0 . . ? C43 C42 H42 118.0 . . ? C43 C42 C41 124.0(4) . . ? C68 C69 H69 119.2 . . ? C68 C69 C70 121.7(4) . . ? C70 C69 H69 119.2 . . ? C20 C19 H19 119.2 . . ? C20 C19 C18 121.6(4) . . ? C18 C19 H19 119.2 . . ? O2 C73 C68 116.6(3) . . ? C72 C73 O2 123.3(4) . . ? C72 C73 C68 120.1(4) . . ? C59 C58 C57 119.0(4) . . ? C63 C58 C59 118.5(4) . . ? C63 C58 C57 122.5(4) . . ? C15 C16 C66 123.7(3) . . ? C17 C16 C15 117.5(4) . . ? C17 C16 C66 118.6(4) . . ? C13 C14 H14 118.4 . . ? C15 C14 C13 123.1(4) . . ? C15 C14 H14 118.4 . . ? C40 C45 H45 118.3 . . ? C44 C45 H45 118.3 . . ? C44 C45 C40 123.5(4) . . ? C16 C15 C18 122.1(3) . . ? C14 C15 C16 119.3(3) . . ? C14 C15 C18 118.7(3) . . ? C19 C20 H20 119.6 . . ? C19 C20 C21 120.8(4) . . ? C21 C20 H20 119.6 . . ? C24 N3 C28 116.0(4) . . ? C68 C67 H67A 109.0 . . ? C68 C67 H67B 109.0 . . ? C13 C67 C68 113.1(3) . . ? C13 C67 H67A 109.0 . . ? C13 C67 H67B 109.0 . . ? H67A C67 H67B 107.8 . . ? C42 C41 C40 117.6(4) . . ? C42 C41 C57 118.1(4) . . ? C40 C41 C57 124.1(4) . . ? C60 C59 C58 120.7(4) . . ? C60 C59 H59 119.7 . . ? C58 C59 H59 119.7 . . ? C72 C71 C70 117.9(4) . . ? C72 C71 C76 121.6(4) . . ? C70 C71 C76 120.5(4) . . ? C42 C43 C44 118.3(4) . . ? C42 C43 C46 117.7(4) . . ? C44 C43 C46 124.0(4) . . ? C13 C12 C9 123.5(4) . . ? C17 C12 C13 119.0(4) . . ? C17 C12 C9 117.4(4) . . ? C19 C18 C15 121.8(3) . . ? C19 C18 C23 117.1(4) . . ? C23 C18 C15 121.1(4) . . ? C16 C17 C12 123.4(4) . . ? C16 C17 H17 118.3 . . ? C12 C17 H17 118.3 . . ? O3 C82 C77 116.4(4) . . ? O3 C82 C81 123.7(4) . . ? C81 C82 C77 119.9(4) . . ? C11 C6 C3 121.6(4) . . ? C11 C6 C7 118.1(4) . . ? C7 C6 C3 120.4(4) . . ? C20 C21 C26 120.3(4) . . ? C22 C21 C20 118.0(4) . . ? C22 C21 C26 121.7(4) . . ? C61 C66 H66A 109.2 . . ? C61 C66 H66B 109.2 . . ? C16 C66 C61 111.9(3) . . ? C16 C66 H66A 109.2 . . ? C16 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? C45 C40 C41 118.6(4) . . ? C45 C40 C37 118.8(4) . . ? C41 C40 C37 122.6(4) . . ? C82 C77 C76 120.8(4) . . ? C78 C77 C82 117.9(4) . . ? C78 C77 C76 121.3(4) . . ? O1 C70 C69 123.7(4) . . ? O1 C70 C71 116.0(4) . . ? C69 C70 C71 120.3(4) . . ? C45 C44 C43 117.9(4) . . ? C45 C44 C85 119.5(4) . . ? C43 C44 C85 122.5(4) . . ? O5 C63 C58 116.4(4) . . ? O5 C63 C62 123.1(4) . . ? C58 C63 C62 120.4(4) . . ? C88 O7 H7A 109.5 . . ? C52 N2 C56 116.3(5) . . ? C18 C23 H23 119.0 . . ? C22 C23 C18 121.9(4) . . ? C22 C23 H23 119.0 . . ? C61 C62 H62 119.3 . . ? C63 C62 C61 121.5(4) . . ? C63 C62 H62 119.3 . . ? C58 C57 H57A 109.2 . . ? C58 C57 H57B 109.2 . . ? C41 C57 C58 112.1(3) . . ? C41 C57 H57A 109.2 . . ? C41 C57 H57B 109.2 . . ? H57A C57 H57B 107.9 . . ? C82 C81 H81 119.1 . . ? C82 C81 C80 121.9(4) . . ? C80 C81 H81 119.1 . . ? C44 C85 H85A 109.4 . . ? C44 C85 H85B 109.4 . . ? H85A C85 H85B 108.0 . . ? C80 C85 C44 111.3(3) . . ? C80 C85 H85A 109.4 . . ? C80 C85 H85B 109.4 . . ? C50 C51 H51 119.2 . . ? C50 C51 C46 121.6(4) . . ? C46 C51 H51 119.2 . . ? C81 C80 C85 120.6(4) . . ? C79 C80 C81 117.9(4) . . ? C79 C80 C85 121.5(4) . . ? C51 C50 H50 119.5 . . ? C51 C50 C49 120.9(4) . . ? C49 C50 H50 119.5 . . ? C35 C34 C31 121.5(4) . . ? C35 C34 C39 117.1(4) . . ? C39 C34 C31 121.4(4) . . ? C21 C22 H22 119.7 . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22 119.7 . . ? C36 C37 C40 120.8(4) . . ? C38 C37 C40 121.4(4) . . ? C38 C37 C36 117.7(4) . . ? C71 C76 H76A 109.2 . . ? C71 C76 H76B 109.2 . . ? C77 C76 C71 111.9(3) . . ? C77 C76 H76A 109.2 . . ? C77 C76 H76B 109.2 . . ? H76A C76 H76B 107.9 . . ? C4 C3 C6 121.6(4) . . ? C2 C3 C6 121.7(4) . . ? C2 C3 C4 116.7(4) . . ? O3 C83 H83A 109.5 . . ? O3 C83 H83B 109.5 . . ? O3 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C51 C46 C43 120.7(4) . . ? C51 C46 C47 117.5(4) . . ? C47 C46 C43 121.8(4) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C11 C10 C9 120.9(4) . . ? C34 C35 H35 119.2 . . ? C36 C35 C34 121.5(4) . . ? C36 C35 H35 119.2 . . ? C37 C36 H36 119.4 . . ? C35 C36 C37 121.1(4) . . ? C35 C36 H36 119.4 . . ? C49 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? C47 C48 C49 121.2(4) . . ? C50 C49 C54 121.7(4) . . ? C48 C49 C50 117.4(4) . . ? C48 C49 C54 120.9(4) . . ? C10 C9 C12 123.1(4) . . ? C8 C9 C12 119.2(4) . . ? C8 C9 C10 117.7(4) . . ? C3 C4 H4 120.3 . . ? C5 C4 C3 119.4(4) . . ? C5 C4 H4 120.3 . . ? C6 C11 H11 119.3 . . ? C10 C11 C6 121.3(4) . . ? C10 C11 H11 119.3 . . ? C30 C31 C34 121.5(4) . . ? C32 C31 C34 121.8(4) . . ? C32 C31 C30 116.7(4) . . ? C25 C26 C21 121.5(4) . . ? C25 C26 C27 116.3(4) . . ? C27 C26 C21 122.1(4) . . ? O4 C79 C80 115.0(4) . . ? C78 C79 O4 124.1(4) . . ? C78 C79 C80 120.9(4) . . ? C6 C7 H7 119.8 . . ? C8 C7 C6 120.4(4) . . ? C8 C7 H7 119.8 . . ? C46 C47 H47 119.3 . . ? C48 C47 C46 121.4(4) . . ? C48 C47 H47 119.3 . . ? C33 N1 C29 115.6(4) . . ? C89A O8 H8B 109.5 . . ? C89 O8 H8A 109.5 . . ? O2 C74 H74A 109.5 . . ? O2 C74 H74B 109.5 . . ? O2 C74 H74C 109.5 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C77 C78 H78 119.2 . . ? C79 C78 C77 121.6(4) . . ? C79 C78 H78 119.2 . . ? C53 C54 C49 122.4(4) . . ? C53 C54 C55 115.4(4) . . ? C55 C54 C49 122.2(4) . . ? C3 C2 H2 120.2 . . ? C1 C2 C3 119.5(4) . . ? C1 C2 H2 120.2 . . ? C34 C39 H39 119.5 . . ? C38 C39 C34 121.1(4) . . ? C38 C39 H39 119.5 . . ? C9 C8 C7 121.5(4) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? C37 C38 H38 119.3 . . ? C39 C38 C37 121.4(4) . . ? C39 C38 H38 119.3 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 120.0(5) . . ? C24 C25 H25 120.0 . . ? N4 C5 C4 124.3(4) . . ? N4 C5 H5 117.9 . . ? C4 C5 H5 117.9 . . ? N4 C1 C2 124.3(4) . . ? N4 C1 H1 117.8 . . ? C2 C1 H1 117.8 . . ? C26 C27 H27 120.2 . . ? C28 C27 C26 119.7(4) . . ? C28 C27 H27 120.2 . . ? C31 C30 H30 120.4 . . ? C29 C30 C31 119.2(5) . . ? C29 C30 H30 120.4 . . ? O6 C65 H65A 109.5 . . ? O6 C65 H65B 109.5 . . ? O6 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N3 C28 C27 124.3(5) . . ? N3 C28 H28 117.8 . . ? C27 C28 H28 117.8 . . ? O5 C64 H64A 109.5 . . ? O5 C64 H64B 109.5 . . ? O5 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C54 C53 H53 120.1 . . ? C52 C53 C54 119.8(5) . . ? C52 C53 H53 120.1 . . ? C54 C55 H55 119.9 . . ? C56 C55 C54 120.1(5) . . ? C56 C55 H55 119.9 . . ? N3 C24 C25 123.7(5) . . ? N3 C24 H24 118.1 . . ? C25 C24 H24 118.1 . . ? N1 C29 C30 124.9(5) . . ? N1 C29 H29 117.6 . . ? C30 C29 H29 117.6 . . ? O1 C75 H75A 109.5 . . ? O1 C75 H75B 109.5 . . ? O1 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C31 C32 H32 120.5 . . ? C31 C32 C33 119.0(5) . . ? C33 C32 H32 120.5 . . ? N2 C56 C55 123.6(5) . . ? N2 C56 H56 118.2 . . ? C55 C56 H56 118.2 . . ? N1 C33 C32 124.7(5) . . ? N1 C33 H33 117.7 . . ? C32 C33 H33 117.7 . . ? N2 C52 C53 124.7(5) . . ? N2 C52 H52 117.7 . . ? C53 C52 H52 117.7 . . ? O4 C84 H84A 109.5 . . ? O4 C84 H84B 109.5 . . ? O4 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? O7 C88 H88A 109.5 . . ? O7 C88 H88B 109.5 . . ? O7 C88 H88C 109.5 . . ? H88A C88 H88B 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? Cl1 C86 H86A 107.6 . . ? Cl1 C86 H86B 107.6 . . ? Cl2 C86 Cl1 119.0(4) . . ? Cl2 C86 H86A 107.6 . . ? Cl2 C86 H86B 107.6 . . ? H86A C86 H86B 107.0 . . ? Cl3 C87 H87A 108.7 . . ? Cl3 C87 H87B 108.7 . . ? Cl4 C87 Cl3 114.0(6) . . ? Cl4 C87 H87A 108.7 . . ? Cl4 C87 H87B 108.7 . . ? H87A C87 H87B 107.6 . . ? O8 C89A H89A 109.5 . . ? O8 C89A H89B 109.5 . . ? O8 C89A H89C 109.5 . . ? H89A C89A H89B 109.5 . . ? H89A C89A H89C 109.5 . . ? H89B C89A H89C 109.5 . . ? O8 C89 H89D 109.5 . . ? O8 C89 H89E 109.5 . . ? O8 C89 H89F 109.5 . . ? H89D C89 H89E 109.5 . . ? H89D C89 H89F 109.5 . . ? H89E C89 H89F 109.5 . . ? 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 Cl1 C86 1.727(7) . ? Cl2 C86 1.656(7) . ? Cl3 C87 1.744(9) . ? Cl4 C87 1.679(10) . ? O2 C73 1.390(5) . ? O2 C74 1.425(5) . ? O3 C82 1.365(5) . ? O3 C83 1.425(5) . ? O6 C60 1.386(5) . ? O6 C65 1.416(5) . ? O5 C63 1.383(5) . ? O5 C64 1.414(5) . ? O1 C70 1.373(5) . ? O1 C75 1.418(5) . ? O4 C79 1.386(5) . ? O4 C84 1.417(6) . ? N4 C5 1.336(6) . ? N4 C1 1.333(6) . ? C68 C69 1.384(6) . ? C68 C73 1.399(5) . ? C68 C67 1.520(6) . ? C72 H72 0.9500 . ? C72 C73 1.384(6) . ? C72 C71 1.385(5) . ? C60 C61 1.387(6) . ? C60 C59 1.386(6) . ? C61 C66 1.518(6) . ? C61 C62 1.395(6) . ? C13 C14 1.393(5) . ? C13 C67 1.514(6) . ? C13 C12 1.399(6) . ? C42 H42 0.9500 . ? C42 C41 1.389(6) . ? C42 C43 1.384(6) . ? C69 H69 0.9500 . ? C69 C70 1.390(6) . ? C19 H19 0.9500 . ? C19 C20 1.387(6) . ? C19 C18 1.392(6) . ? C58 C59 1.398(6) . ? C58 C63 1.383(6) . ? C58 C57 1.516(6) . ? C16 C15 1.403(5) . ? C16 C17 1.384(6) . ? C16 C66 1.517(6) . ? C14 H14 0.9500 . ? C14 C15 1.388(6) . ? C45 H45 0.9500 . ? C45 C40 1.390(6) . ? C45 C44 1.390(6) . ? C15 C18 1.490(5) . ? C20 H20 0.9500 . ? C20 C21 1.397(6) . ? N3 C28 1.335(7) . ? N3 C24 1.334(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C41 C40 1.407(6) . ? C41 C57 1.514(6) . ? C59 H59 0.9500 . ? C71 C70 1.393(6) . ? C71 C76 1.514(6) . ? C43 C44 1.410(6) . ? C43 C46 1.496(6) . ? C12 C17 1.396(6) . ? C12 C9 1.491(5) . ? C18 C23 1.395(6) . ? C17 H17 0.9500 . ? C82 C77 1.405(6) . ? C82 C81 1.385(6) . ? C6 C3 1.483(6) . ? C6 C11 1.388(6) . ? C6 C7 1.396(6) . ? C21 C22 1.393(6) . ? C21 C26 1.485(6) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C40 C37 1.497(6) . ? C77 C76 1.502(6) . ? C77 C78 1.400(6) . ? C44 C85 1.519(6) . ? C63 C62 1.388(6) . ? O7 H7A 0.8400 . ? O7 C88 1.379(8) . ? N2 C56 1.320(7) . ? N2 C52 1.310(7) . ? C23 H23 0.9500 . ? C23 C22 1.384(6) . ? C62 H62 0.9500 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C81 H81 0.9500 . ? C81 C80 1.397(6) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C85 C80 1.518(6) . ? C51 H51 0.9500 . ? C51 C50 1.380(6) . ? C51 C46 1.386(6) . ? C80 C79 1.390(6) . ? C50 H50 0.9500 . ? C50 C49 1.397(6) . ? C34 C35 1.389(6) . ? C34 C31 1.477(6) . ? C34 C39 1.397(6) . ? C22 H22 0.9500 . ? C37 C36 1.386(6) . ? C37 C38 1.386(6) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C3 C4 1.393(6) . ? C3 C2 1.390(6) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C46 C47 1.389(6) . ? C10 H10 0.9500 . ? C10 C9 1.397(6) . ? C10 C11 1.383(6) . ? C35 H35 0.9500 . ? C35 C36 1.380(6) . ? C36 H36 0.9500 . ? C48 H48 0.9500 . ? C48 C49 1.392(6) . ? C48 C47 1.379(6) . ? C49 C54 1.491(6) . ? C9 C8 1.388(6) . ? C4 H4 0.9500 . ? C4 C5 1.382(6) . ? C11 H11 0.9500 . ? C31 C30 1.394(6) . ? C31 C32 1.389(7) . ? C26 C25 1.385(6) . ? C26 C27 1.395(6) . ? C79 C78 1.375(6) . ? C7 H7 0.9500 . ? C7 C8 1.388(6) . ? C47 H47 0.9500 . ? N1 C29 1.326(7) . ? N1 C33 1.325(7) . ? O8 H8B 0.8400 . ? O8 H8A 0.8400 . ? O8 C89A 1.398(19) . ? O8 C89 1.426(11) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C78 H78 0.9500 . ? C54 C53 1.386(7) . ? C54 C55 1.390(7) . ? C2 H2 0.9500 . ? C2 C1 1.381(6) . ? C39 H39 0.9500 . ? C39 C38 1.378(6) . ? C8 H8 0.9500 . ? C38 H38 0.9500 . ? C25 H25 0.9500 . ? C25 C24 1.383(6) . ? C5 H5 0.9500 . ? C1 H1 0.9500 . ? C27 H27 0.9500 . ? C27 C28 1.372(6) . ? C30 H30 0.9500 . ? C30 C29 1.381(7) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C28 H28 0.9500 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C53 H53 0.9500 . ? C53 C52 1.380(7) . ? C55 H55 0.9500 . ? C55 C56 1.385(7) . ? C24 H24 0.9500 . ? C29 H29 0.9500 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C32 H32 0.9500 . ? C32 C33 1.391(7) . ? C56 H56 0.9500 . ? C33 H33 0.9500 . ? C52 H52 0.9500 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C89A H89A 0.9800 . ? C89A H89B 0.9800 . ? C89A H89C 0.9800 . ? C89 H89D 0.9800 . ? C89 H89E 0.9800 . ? C89 H89F 0.9800 . ? 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 O3 C82 C77 C76 5.0(6) . . . . ? O3 C82 C77 C78 -177.7(4) . . . . ? O3 C82 C81 C80 178.8(4) . . . . ? O6 C60 C61 C66 2.3(6) . . . . ? O6 C60 C61 C62 -179.2(3) . . . . ? O6 C60 C59 C58 178.7(4) . . . . ? O5 C63 C62 C61 178.9(4) . . . . ? O4 C79 C78 C77 -179.5(4) . . . . ? C68 C69 C70 O1 177.8(4) . . . . ? C68 C69 C70 C71 -1.5(6) . . . . ? C72 C71 C70 O1 -177.4(3) . . . . ? C72 C71 C70 C69 2.0(6) . . . . ? C72 C71 C76 C77 -96.7(4) . . . . ? C60 C61 C66 C16 81.7(5) . . . . ? C60 C61 C62 C63 0.1(6) . . . . ? C61 C60 C59 C58 0.0(6) . . . . ? C13 C14 C15 C16 -1.9(6) . . . . ? C13 C14 C15 C18 179.0(4) . . . . ? C13 C12 C17 C16 0.2(6) . . . . ? C13 C12 C9 C10 68.9(6) . . . . ? C13 C12 C9 C8 -113.0(5) . . . . ? C42 C41 C40 C45 1.0(6) . . . . ? C42 C41 C40 C37 179.7(4) . . . . ? C42 C41 C57 C58 -75.9(5) . . . . ? C42 C43 C44 C45 2.6(6) . . . . ? C42 C43 C44 C85 -173.8(4) . . . . ? C42 C43 C46 C51 52.8(6) . . . . ? C42 C43 C46 C47 -124.6(5) . . . . ? C69 C68 C73 O2 -179.0(3) . . . . ? C69 C68 C73 C72 2.4(6) . . . . ? C69 C68 C67 C13 -84.1(4) . . . . ? C19 C20 C21 C22 -0.8(6) . . . . ? C19 C20 C21 C26 178.5(4) . . . . ? C19 C18 C23 C22 -0.6(6) . . . . ? C73 C68 C69 C70 -0.7(6) . . . . ? C73 C68 C67 C13 97.2(4) . . . . ? C73 C72 C71 C70 -0.3(6) . . . . ? C73 C72 C71 C76 178.1(4) . . . . ? C58 C63 C62 C61 0.6(6) . . . . ? C16 C15 C18 C19 54.4(5) . . . . ? C16 C15 C18 C23 -125.6(4) . . . . ? C14 C13 C67 C68 -82.5(4) . . . . ? C14 C13 C12 C17 0.7(6) . . . . ? C14 C13 C12 C9 177.1(4) . . . . ? C14 C15 C18 C19 -126.6(4) . . . . ? C14 C15 C18 C23 53.5(5) . . . . ? C45 C40 C37 C36 59.3(6) . . . . ? C45 C40 C37 C38 -120.3(5) . . . . ? C45 C44 C85 C80 -96.2(4) . . . . ? C15 C16 C17 C12 -1.9(6) . . . . ? C15 C16 C66 C61 84.4(5) . . . . ? C15 C18 C23 C22 179.4(4) . . . . ? C20 C19 C18 C15 -179.2(4) . . . . ? C20 C19 C18 C23 0.8(6) . . . . ? C20 C21 C22 C23 0.9(6) . . . . ? C20 C21 C26 C25 -146.1(4) . . . . ? C20 C21 C26 C27 30.9(6) . . . . ? C67 C68 C69 C70 -179.5(4) . . . . ? C67 C68 C73 O2 -0.3(5) . . . . ? C67 C68 C73 C72 -178.9(4) . . . . ? C67 C13 C14 C15 177.8(4) . . . . ? C67 C13 C12 C17 -176.9(4) . . . . ? C67 C13 C12 C9 -0.5(6) . . . . ? C41 C42 C43 C44 -3.9(6) . . . . ? C41 C42 C43 C46 176.2(4) . . . . ? C41 C40 C37 C36 -119.5(5) . . . . ? C41 C40 C37 C38 60.9(6) . . . . ? C59 C60 C61 C66 -179.0(4) . . . . ? C59 C60 C61 C62 -0.4(6) . . . . ? C59 C58 C63 O5 -179.4(4) . . . . ? C59 C58 C63 C62 -1.0(6) . . . . ? C59 C58 C57 C41 -82.6(5) . . . . ? C71 C72 C73 O2 179.6(4) . . . . ? C71 C72 C73 C68 -1.9(6) . . . . ? C43 C42 C41 C40 2.0(6) . . . . ? C43 C42 C41 C57 178.6(4) . . . . ? C43 C44 C85 C80 80.1(5) . . . . ? C43 C46 C47 C48 177.8(4) . . . . ? C12 C13 C14 C15 0.1(6) . . . . ? C12 C13 C67 C68 95.1(4) . . . . ? C12 C9 C8 C7 -177.8(4) . . . . ? C18 C19 C20 C21 -0.1(6) . . . . ? C18 C23 C22 C21 -0.2(7) . . . . ? C17 C16 C15 C14 2.6(5) . . . . ? C17 C16 C15 C18 -178.3(4) . . . . ? C17 C16 C66 C61 -90.7(4) . . . . ? C17 C12 C9 C10 -114.7(5) . . . . ? C17 C12 C9 C8 63.4(5) . . . . ? C82 C77 C76 C71 92.0(5) . . . . ? C82 C77 C78 C79 -1.4(6) . . . . ? C82 C81 C80 C85 -179.2(4) . . . . ? C82 C81 C80 C79 -1.1(6) . . . . ? C6 C3 C4 C5 -178.1(4) . . . . ? C6 C3 C2 C1 177.8(4) . . . . ? C6 C7 C8 C9 0.3(7) . . . . ? C21 C26 C25 C24 178.2(4) . . . . ? C21 C26 C27 C28 -178.3(4) . . . . ? C66 C61 C62 C63 178.7(4) . . . . ? C66 C16 C15 C14 -172.5(4) . . . . ? C66 C16 C15 C18 6.6(6) . . . . ? C66 C16 C17 C12 173.5(4) . . . . ? C40 C45 C44 C43 0.4(6) . . . . ? C40 C45 C44 C85 176.8(4) . . . . ? C40 C41 C57 C58 100.5(5) . . . . ? C40 C37 C36 C35 -179.9(4) . . . . ? C40 C37 C38 C39 -179.6(4) . . . . ? C77 C82 C81 C80 0.1(6) . . . . ? C70 C71 C76 C77 81.6(5) . . . . ? C44 C45 C40 C41 -2.2(6) . . . . ? C44 C45 C40 C37 179.0(4) . . . . ? C44 C43 C46 C51 -127.1(4) . . . . ? C44 C43 C46 C47 55.5(6) . . . . ? C44 C85 C80 C81 -93.8(4) . . . . ? C44 C85 C80 C79 88.2(5) . . . . ? C63 C58 C59 C60 0.7(6) . . . . ? C63 C58 C57 C41 98.0(5) . . . . ? C62 C61 C66 C16 -96.7(4) . . . . ? C57 C58 C59 C60 -178.7(4) . . . . ? C57 C58 C63 O5 -0.1(6) . . . . ? C57 C58 C63 C62 178.4(4) . . . . ? C57 C41 C40 C45 -175.4(4) . . . . ? C57 C41 C40 C37 3.4(6) . . . . ? C81 C82 C77 C76 -176.2(4) . . . . ? C81 C82 C77 C78 1.1(6) . . . . ? C81 C80 C79 O4 -179.3(4) . . . . ? C81 C80 C79 C78 0.8(6) . . . . ? C85 C80 C79 O4 -1.2(6) . . . . ? C85 C80 C79 C78 178.9(4) . . . . ? C51 C50 C49 C48 -0.6(6) . . . . ? C51 C50 C49 C54 -179.7(4) . . . . ? C51 C46 C47 C48 0.3(7) . . . . ? C80 C79 C78 C77 0.4(6) . . . . ? C50 C51 C46 C43 -178.8(4) . . . . ? C50 C51 C46 C47 -1.3(6) . . . . ? C50 C49 C54 C53 167.0(4) . . . . ? C50 C49 C54 C55 -13.8(7) . . . . ? C34 C35 C36 C37 0.2(7) . . . . ? C34 C31 C30 C29 178.3(4) . . . . ? C34 C31 C32 C33 -178.7(4) . . . . ? C34 C39 C38 C37 -1.3(7) . . . . ? C22 C21 C26 C25 33.2(6) . . . . ? C22 C21 C26 C27 -149.9(4) . . . . ? C76 C71 C70 O1 4.2(6) . . . . ? C76 C71 C70 C69 -176.5(4) . . . . ? C76 C77 C78 C79 176.0(4) . . . . ? C3 C6 C11 C10 -177.0(4) . . . . ? C3 C6 C7 C8 177.0(4) . . . . ? C3 C4 C5 N4 0.5(7) . . . . ? C3 C2 C1 N4 0.1(7) . . . . ? C83 O3 C82 C77 178.0(3) . . . . ? C83 O3 C82 C81 -0.7(6) . . . . ? C46 C43 C44 C45 -177.5(4) . . . . ? C46 C43 C44 C85 6.1(6) . . . . ? C46 C51 C50 C49 1.4(7) . . . . ? C10 C9 C8 C7 0.4(6) . . . . ? C35 C34 C31 C30 -30.9(7) . . . . ? C35 C34 C31 C32 149.1(5) . . . . ? C35 C34 C39 C38 1.2(7) . . . . ? C36 C37 C38 C39 0.8(7) . . . . ? C48 C49 C54 C53 -12.1(7) . . . . ? C48 C49 C54 C55 167.0(4) . . . . ? C49 C48 C47 C46 0.5(7) . . . . ? C49 C54 C53 C52 179.1(5) . . . . ? C49 C54 C55 C56 -179.6(5) . . . . ? C9 C12 C17 C16 -176.4(4) . . . . ? C9 C10 C11 C6 -0.2(7) . . . . ? C4 C3 C2 C1 -0.3(6) . . . . ? C11 C6 C3 C4 151.1(5) . . . . ? C11 C6 C3 C2 -26.9(7) . . . . ? C11 C6 C7 C8 -0.9(7) . . . . ? C11 C10 C9 C12 177.7(4) . . . . ? C11 C10 C9 C8 -0.4(6) . . . . ? C31 C34 C35 C36 179.6(4) . . . . ? C31 C34 C39 C38 -179.1(4) . . . . ? C31 C30 C29 N1 0.9(8) . . . . ? C31 C32 C33 N1 0.0(8) . . . . ? C26 C21 C22 C23 -178.3(4) . . . . ? C26 C25 C24 N3 -1.0(8) . . . . ? C26 C27 C28 N3 1.3(8) . . . . ? C7 C6 C3 C4 -26.8(6) . . . . ? C7 C6 C3 C2 155.2(4) . . . . ? C7 C6 C11 C10 0.9(7) . . . . ? C47 C48 C49 C50 -0.4(7) . . . . ? C47 C48 C49 C54 178.8(4) . . . . ? C74 O2 C73 C68 143.5(4) . . . . ? C74 O2 C73 C72 -37.9(5) . . . . ? C78 C77 C76 C71 -85.2(5) . . . . ? C54 C53 C52 N2 -0.1(9) . . . . ? C54 C55 C56 N2 1.3(9) . . . . ? C2 C3 C4 C5 0.0(7) . . . . ? C39 C34 C35 C36 -0.7(7) . . . . ? C39 C34 C31 C30 149.5(5) . . . . ? C39 C34 C31 C32 -30.6(7) . . . . ? C38 C37 C36 C35 -0.3(7) . . . . ? C25 C26 C27 C28 -1.3(7) . . . . ? C5 N4 C1 C2 0.3(7) . . . . ? C1 N4 C5 C4 -0.6(7) . . . . ? C27 C26 C25 C24 1.1(7) . . . . ? C30 C31 C32 C33 1.2(7) . . . . ? C65 O6 C60 C61 -158.0(4) . . . . ? C65 O6 C60 C59 23.3(6) . . . . ? C28 N3 C24 C25 0.8(8) . . . . ? C64 O5 C63 C58 -157.6(4) . . . . ? C64 O5 C63 C62 24.1(6) . . . . ? C53 C54 C55 C56 -0.4(7) . . . . ? C55 C54 C53 C52 -0.2(7) . . . . ? C24 N3 C28 C27 -1.0(8) . . . . ? C29 N1 C33 C32 -0.8(8) . . . . ? C75 O1 C70 C69 -1.1(6) . . . . ? C75 O1 C70 C71 178.2(4) . . . . ? C32 C31 C30 C29 -1.6(7) . . . . ? C56 N2 C52 C53 0.8(9) . . . . ? C33 N1 C29 C30 0.4(8) . . . . ? C52 N2 C56 C55 -1.4(9) . . . . ? C84 O4 C79 C80 175.5(5) . . . . ? C84 O4 C79 C78 -4.7(7) . . . . ?