#------------------------------------------------------------------------------ #$Date: 2020-04-09 02:35:15 +0300 (Thu, 09 Apr 2020) $ #$Revision: 250513 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557755.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_1557755 loop_ _publ_author_name 'Wang, Chunlai' 'Zhao, Muyuan' 'Rheingold, Arnold L.' 'Sauv\'e, Genevi\`eve' _publ_section_title ; Structure--Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.0c00401 _journal_year 2020 _chemical_formula_moiety 'C136 H116 N6 Zn' _chemical_formula_sum 'C136 H116 N6 Zn' _chemical_formula_weight 1899.71 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2018-06-27 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 115.523(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 38.495(2) _cell_length_b 7.8252(5) _cell_length_c 36.789(2) _cell_measurement_reflns_used 8203 _cell_measurement_temperature 100 _cell_measurement_theta_max 68.008 _cell_measurement_theta_min 2.542 _cell_volume 10000.5(10) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2017)' _computing_data_collection 'APEX2 v2013.6-2 (Bruker, 2013)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2017)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker APEX-II CCD' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device 'Kappa Four-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'Double Bounce Multilayer Mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1081 _diffrn_reflns_av_unetI/netI 0.0827 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 29702 _diffrn_reflns_point_group_measured_fraction_full 0.969 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 66.485 _diffrn_reflns_theta_max 66.485 _diffrn_reflns_theta_min 2.544 _diffrn_source 'Micro Focus Rotating Anode' _diffrn_source_type 'Bruker TXS' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.785 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.5651 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0969 before and 0.0767 after correction. The Ratio of minimum to maximum transmission is 0.7504. The \l/2 correction factor is Not present.' _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.262 _exptl_crystal_description block _exptl_crystal_F_000 4016 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.856 _refine_diff_density_min -0.442 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 667 _refine_ls_number_reflns 8551 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.1293 _refine_ls_R_factor_gt 0.0905 _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^)+(0.0720P)^2^+56.4080P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2029 _refine_ls_wR_factor_ref 0.2257 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5904 _reflns_number_total 8551 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp0c00401_si_002.cif _cod_data_source_block sauve01_0m_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/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 10000.3(11) _cod_database_code 1557755 _shelx_shelxl_version_number 2016/6 _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 0.846 _shelx_estimated_absorpt_t_min 0.822 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Sof(H66C)=Sof(H66D)=Sof(C67)=Sof(H67C)=Sof(H67D)=Sof(C68)=Sof(H68D)=Sof(H68E)= Sof(H68F)=1-FVAR(1) Sof(H66A)=Sof(H66B)=Sof(C68')=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C67')= Sof(H67A)=Sof(H67B)=FVAR(1) 3.a Secondary CH2 refined with riding coordinates: C64(H64A,H64B), C16(H16A,H16B), C65(H65A,H65B), C17(H17A,H17B), C63(H63A, H63B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C66(H66A,H66B), C66(H66C,H66D), C67'(H67A,H67B), C67(H67C,H67D) 3.b Aromatic/amide H refined with riding coordinates: C34(H34), C44(H44), C62(H62), C58(H58), C13(H13), C14(H14), C61(H61), C40(H40), C38(H38), C43(H43), C59(H59), C10(H10), C41(H41), C35(H35), C36(H36), C42(H42), C11(H11), C37(H37), C32(H32), C24(H24), C48(H48), C30(H30), C25(H25), C56(H56), C55(H55), C53(H53), C27(H27), C28(H28), C50(H50), C29(H29), C52(H52), C51(H51) 3.c Idealised Me refined as rotating group: C20(H20A,H20B,H20C), C68'(H68A,H68B,H68C), C68(H68D,H68E,H68F) ; _shelx_res_file ; TITL sauve01_0m_a.res in C2/c sauve01_0m_a.res created by SHELXL-2016/6 at 15:43:05 on 27-Jun-2018 REM Old TITL sauve01_0m in C2/c REM SHELXT solution in C2/c REM R1 0.207, Rweak 0.014, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C130 N12 Zn CELL 1.54178 38.4946 7.8252 36.7887 90 115.523 90 ZERR 4 0.0023 0.0005 0.0021 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N Zn UNIT 544 464 24 4 L.S. 10 PLAN 20 SIZE 0.22 0.24 0.26 TEMP -173.15 BOND $H LIST 4 fmap 2 ACTA OMIT -3 133 OMIT -20 6 11 OMIT -20 6 9 OMIT -12 8 13 OMIT -22 6 9 REM REM REM WGHT 0.072000 56.408001 FVAR 0.10305 0.52937 ZN1 4 0.500000 0.261977 0.750000 10.50000 0.02194 0.03870 = 0.02847 0.00000 0.01238 0.00000 N2 3 0.549967 0.267246 0.849148 11.00000 0.02579 0.02467 = 0.03249 0.00113 0.01220 0.00099 N3 3 0.547860 0.146036 0.787215 11.00000 0.02546 0.03668 = 0.03490 -0.00235 0.01803 -0.00014 N1 3 0.491438 0.372857 0.793772 11.00000 0.02417 0.03270 = 0.03609 0.00344 0.01243 0.00833 C5 1 0.565505 0.183606 0.828188 11.00000 0.02361 0.02385 = 0.03376 0.00040 0.01377 0.00056 C4 1 0.516047 0.345503 0.833851 11.00000 0.02441 0.03199 = 0.02879 -0.00185 0.00965 -0.00197 C6 1 0.604756 0.120654 0.844814 11.00000 0.02337 0.03492 = 0.03897 0.00236 0.01251 0.00145 C33 1 0.514280 0.400118 0.902302 11.00000 0.04083 0.03890 = 0.03358 -0.00196 0.01931 0.00574 C7 1 0.609850 0.055541 0.812406 11.00000 0.02777 0.03485 = 0.04572 -0.00231 0.01866 0.00235 C3 1 0.497627 0.404025 0.858386 11.00000 0.03422 0.02504 = 0.04025 -0.00216 0.02049 0.00507 C39 1 0.633325 0.132023 0.887523 11.00000 0.02704 0.03643 = 0.04082 0.00160 0.00862 0.00802 C8 1 0.573593 0.068276 0.777711 11.00000 0.03199 0.02738 = 0.04078 0.00092 0.02116 0.00194 C1 1 0.459388 0.444127 0.792037 11.00000 0.02390 0.03959 = 0.04047 -0.00304 0.01370 0.00368 C9 1 0.428139 0.494511 0.753093 11.00000 0.02904 0.04439 = 0.04152 -0.00082 0.01134 0.01653 C57 1 0.562534 0.010307 0.736071 11.00000 0.03487 0.03659 = 0.04125 -0.00056 0.02074 0.00956 C2 1 0.461112 0.460599 0.831503 11.00000 0.03314 0.03622 = 0.03919 -0.00452 0.01797 0.00595 C34 1 0.553245 0.432326 0.925210 11.00000 0.04746 0.05312 = 0.03705 -0.00348 0.01959 0.00607 AFIX 43 H34 2 0.569112 0.459256 0.912127 11.00000 -1.20000 AFIX 0 C21 1 0.431847 0.527310 0.841264 11.00000 0.03326 0.04302 = 0.04559 -0.00958 0.02037 0.00700 C44 1 0.622515 0.128067 0.918939 11.00000 0.03386 0.04700 = 0.03995 0.00600 0.01073 0.00270 AFIX 43 H44 2 0.596048 0.118399 0.913171 11.00000 -1.20000 AFIX 0 C62 1 0.526762 -0.063814 0.713983 11.00000 0.03597 0.04646 = 0.04360 -0.00485 0.02331 0.00091 AFIX 43 H62 2 0.510809 -0.089168 0.727060 11.00000 -1.20000 AFIX 0 C58 1 0.585748 0.038433 0.716384 11.00000 0.03966 0.05562 = 0.05197 -0.01054 0.02938 -0.00244 AFIX 43 H58 2 0.611003 0.082670 0.730869 11.00000 -1.20000 AFIX 0 C13 1 0.408225 0.594961 0.685051 11.00000 0.04404 0.05065 = 0.04137 -0.00056 0.00992 0.01507 AFIX 43 H13 2 0.414963 0.643669 0.665307 11.00000 -1.20000 AFIX 0 C60 1 0.536094 -0.066719 0.653553 11.00000 0.04659 0.04714 = 0.04416 -0.00736 0.02381 0.01157 C45 1 0.643216 -0.017981 0.811299 11.00000 0.03312 0.04623 = 0.04510 -0.00270 0.01950 0.01024 C14 1 0.436653 0.562567 0.723211 11.00000 0.03438 0.04462 = 0.04178 -0.00362 0.01010 0.01193 AFIX 43 H14 2 0.462671 0.587672 0.729049 11.00000 -1.20000 AFIX 0 C22 1 0.408642 0.581532 0.852032 11.00000 0.04001 0.04473 = 0.04689 -0.00890 0.01851 0.00496 C64 1 0.479225 -0.082139 0.583254 11.00000 0.05962 0.05236 = 0.04572 -0.01000 0.02621 -0.00836 AFIX 23 H64A 2 0.471565 0.035556 0.586518 11.00000 -1.20000 H64B 2 0.465067 -0.162103 0.592875 11.00000 -1.20000 AFIX 0 C61 1 0.513768 -0.101546 0.673787 11.00000 0.04003 0.05631 = 0.04097 -0.00606 0.01860 0.00457 AFIX 43 H61 2 0.489124 -0.152238 0.659667 11.00000 -1.20000 AFIX 0 C12 1 0.369935 0.557328 0.675144 11.00000 0.03667 0.05808 = 0.04371 -0.00693 0.00216 0.02072 C40 1 0.672437 0.143661 0.897265 11.00000 0.03281 0.05790 = 0.05128 -0.00185 0.01369 0.00522 AFIX 43 H40 2 0.680685 0.146742 0.876372 11.00000 -1.20000 AFIX 0 C38 1 0.491723 0.361124 0.922634 11.00000 0.04973 0.05134 = 0.04299 -0.00139 0.02546 0.00945 AFIX 43 H38 2 0.465020 0.338801 0.907679 11.00000 -1.20000 AFIX 0 C43 1 0.649768 0.138012 0.958543 11.00000 0.04644 0.06449 = 0.04166 0.00600 0.01204 0.00314 AFIX 43 H43 2 0.641863 0.136926 0.979699 11.00000 -1.20000 AFIX 0 C23 1 0.382168 0.633686 0.868466 11.00000 0.03383 0.05975 = 0.05320 -0.01208 0.01826 0.00236 C59 1 0.572245 0.002308 0.675801 11.00000 0.05740 0.06179 = 0.05695 -0.00915 0.04222 -0.00049 AFIX 43 H59 2 0.588306 0.025619 0.662737 11.00000 -1.20000 AFIX 0 C10 1 0.389430 0.463871 0.744033 11.00000 0.03108 0.06798 = 0.04902 -0.00701 0.01379 0.00860 AFIX 43 H10 2 0.382540 0.422807 0.764340 11.00000 -1.20000 AFIX 0 C46 1 0.670291 -0.075292 0.807676 11.00000 0.03575 0.04927 = 0.04442 0.00310 0.01809 0.01041 C31 1 0.325310 0.780389 0.866075 11.00000 0.05647 0.05083 = 0.06045 -0.00401 0.03533 0.00742 C41 1 0.699467 0.150799 0.937126 11.00000 0.02426 0.07586 = 0.05953 -0.00362 0.00326 0.00701 AFIX 43 H41 2 0.726092 0.156693 0.943365 11.00000 -1.20000 AFIX 0 C35 1 0.569139 0.425614 0.966755 11.00000 0.05175 0.07158 = 0.03938 -0.00887 0.01407 0.00537 AFIX 43 H35 2 0.595775 0.448123 0.982130 11.00000 -1.20000 AFIX 0 C16 1 0.350083 0.612285 0.599679 11.00000 0.04739 0.04117 = 0.05674 0.00259 0.00176 0.00656 AFIX 23 H16A 2 0.364907 0.511222 0.598231 11.00000 -1.20000 H16B 2 0.367080 0.713477 0.605531 11.00000 -1.20000 AFIX 0 C36 1 0.546175 0.386063 0.985875 11.00000 0.07702 0.07958 = 0.03443 -0.00165 0.02571 0.01382 AFIX 43 H36 2 0.557132 0.380548 1.014446 11.00000 -1.20000 AFIX 0 C42 1 0.688041 0.149405 0.967419 11.00000 0.04358 0.05579 = 0.04545 0.00117 0.00358 0.00479 AFIX 43 H42 2 0.706647 0.156342 0.994675 11.00000 -1.20000 AFIX 0 C65 1 0.467762 -0.115558 0.538754 11.00000 0.08263 0.05505 = 0.04722 -0.00850 0.02806 0.00089 AFIX 23 H65A 2 0.482599 -0.037675 0.529524 11.00000 -1.20000 H65B 2 0.475061 -0.234080 0.535634 11.00000 -1.20000 AFIX 0 C47 1 0.700502 -0.148328 0.800057 11.00000 0.04579 0.05466 = 0.07630 0.01317 0.03995 0.01430 C26 1 0.331424 0.703984 0.903402 11.00000 0.05061 0.05733 = 0.06185 -0.00775 0.02488 0.00749 C17 1 0.315381 0.636786 0.559198 11.00000 0.05285 0.06739 = 0.04700 -0.00839 0.00237 0.00935 AFIX 23 H17A 2 0.298278 0.536277 0.554000 11.00000 -1.20000 H17B 2 0.300828 0.738231 0.560987 11.00000 -1.20000 AFIX 0 C11 1 0.361314 0.493266 0.705659 11.00000 0.02821 0.07727 = 0.05805 -0.01404 0.00858 0.01696 AFIX 43 H11 2 0.335258 0.469112 0.699834 11.00000 -1.20000 AFIX 0 C63 1 0.521830 -0.103133 0.608826 11.00000 0.06672 0.06835 = 0.04665 -0.00571 0.03105 0.01783 AFIX 23 H63A 2 0.535658 -0.026473 0.598096 11.00000 -1.20000 H63B 2 0.528992 -0.221900 0.605712 11.00000 -1.20000 AFIX 0 C37 1 0.507880 0.354899 0.963983 11.00000 0.06544 0.07370 = 0.04657 0.00454 0.03402 0.00968 AFIX 43 H37 2 0.492266 0.328713 0.977399 11.00000 -1.20000 AFIX 0 C32 1 0.352650 0.741776 0.849845 11.00000 0.04578 0.06398 = 0.05752 -0.00693 0.02373 0.00463 AFIX 43 H32 2 0.349634 0.794277 0.825377 11.00000 -1.20000 AFIX 0 C49 1 0.766654 -0.192769 0.810729 11.00000 0.06212 0.04795 = 0.08339 -0.00279 0.04373 0.00967 C24 1 0.387294 0.560216 0.906019 11.00000 0.05030 0.07494 = 0.05143 -0.00493 0.02536 0.01083 AFIX 43 H24 2 0.408458 0.485805 0.919674 11.00000 -1.20000 AFIX 0 C15 1 0.337945 0.587625 0.633630 11.00000 0.04760 0.09952 = 0.04727 -0.01915 0.00112 0.03484 AFIX 23 H15A 2 0.323423 0.690224 0.634821 11.00000 -1.20000 H15B 2 0.320048 0.489312 0.626687 11.00000 -1.20000 AFIX 0 C48 1 0.737763 -0.130134 0.823421 11.00000 0.05166 0.05777 = 0.08706 0.00066 0.03111 0.00643 AFIX 43 H48 2 0.745873 -0.075538 0.848834 11.00000 -1.20000 AFIX 0 C54 1 0.752928 -0.274253 0.773028 11.00000 0.04303 0.07053 = 0.08854 0.01631 0.02316 0.00550 C18 1 0.325025 0.659643 0.524015 11.00000 0.05330 0.06290 = 0.07307 0.00732 0.01676 -0.00215 AFIX 23 H18A 2 0.337958 0.555006 0.520920 11.00000 -1.20000 H18B 2 0.343396 0.755650 0.529804 11.00000 -1.20000 AFIX 0 C30 1 0.293566 0.883225 0.845957 11.00000 0.06632 0.06963 = 0.08422 0.00534 0.04067 0.01810 AFIX 43 H30 2 0.289589 0.934114 0.821021 11.00000 -1.20000 AFIX 0 C25 1 0.362480 0.594369 0.922797 11.00000 0.05483 0.08499 = 0.05267 -0.00163 0.02625 0.01162 AFIX 43 H25 2 0.366447 0.543233 0.947705 11.00000 -1.20000 AFIX 0 C56 1 0.687896 -0.242126 0.761919 11.00000 0.06211 0.06745 = 0.07284 0.00286 0.03895 0.01408 AFIX 43 H56 2 0.661158 -0.257580 0.745553 11.00000 -1.20000 AFIX 0 C55 1 0.713812 -0.307296 0.749599 11.00000 0.06787 0.07207 = 0.07487 -0.01249 0.03726 -0.00234 AFIX 43 H55 2 0.705568 -0.373567 0.725695 11.00000 -1.20000 AFIX 0 C19 1 0.289929 0.695215 0.484443 11.00000 0.06590 0.10574 = 0.05744 -0.00553 0.01706 -0.01369 AFIX 23 H19A 2 0.272801 0.594221 0.477773 11.00000 -1.20000 H19B 2 0.275681 0.792556 0.488718 11.00000 -1.20000 AFIX 0 C53 1 0.780543 -0.327454 0.758760 11.00000 0.09713 0.06639 = 0.09549 -0.02263 0.05701 -0.00715 AFIX 43 H53 2 0.772534 -0.379402 0.733069 11.00000 -1.20000 AFIX 0 C27 1 0.303937 0.741949 0.919310 11.00000 0.06854 0.09522 = 0.07491 -0.00278 0.04752 0.00985 AFIX 43 H27 2 0.307339 0.695779 0.944510 11.00000 -1.20000 AFIX 0 C28 1 0.273307 0.843399 0.898289 11.00000 0.06923 0.08658 = 0.09213 0.00312 0.05773 0.02251 AFIX 43 H28 2 0.255236 0.867820 0.908815 11.00000 -1.20000 AFIX 0 C50 1 0.804551 -0.173375 0.833649 11.00000 0.07075 0.07488 = 0.10165 -0.02065 0.02830 0.00010 AFIX 43 H50 2 0.813182 -0.122583 0.859533 11.00000 -1.20000 AFIX 0 C29 1 0.268102 0.911663 0.861699 11.00000 0.07139 0.09024 = 0.09896 0.00594 0.04934 0.02305 AFIX 43 H29 2 0.246088 0.980379 0.847177 11.00000 -1.20000 AFIX 0 C66 1 0.425792 -0.092004 0.512178 11.00000 0.09787 0.07890 = 0.05392 -0.01355 0.00687 -0.00423 PART 1 AFIX 23 H66A 2 0.416835 0.022036 0.516155 21.00000 -1.20000 H66B 2 0.410198 -0.181032 0.517343 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H66C 2 0.411986 -0.143842 0.526754 -21.00000 -1.20000 H66D 2 0.420972 0.032509 0.511424 -21.00000 -1.20000 AFIX 0 PART 0 C52 1 0.819358 -0.300828 0.783599 11.00000 0.06895 0.08142 = 0.16994 -0.02278 0.08710 -0.00227 AFIX 43 H52 2 0.838260 -0.335447 0.774972 11.00000 -1.20000 AFIX 0 C51 1 0.830432 -0.224762 0.820503 11.00000 0.05089 0.07461 = 0.14804 -0.03532 0.02836 -0.00443 AFIX 43 H51 2 0.857063 -0.208009 0.837177 11.00000 -1.20000 AFIX 0 C20 1 0.297534 0.734159 0.449619 11.00000 0.11565 0.12477 = 0.09880 0.02192 0.05550 0.01449 AFIX 137 H20A 2 0.273177 0.757761 0.426170 11.00000 -1.50000 H20B 2 0.310212 0.636216 0.443834 11.00000 -1.50000 H20C 2 0.314304 0.834571 0.455540 11.00000 -1.50000 AFIX 0 PART 1 C68' 1 0.384842 -0.080289 0.436475 21.00000 0.10705 0.16760 = 0.09097 -0.01797 -0.00698 0.03829 AFIX 137 H68A 2 0.384555 -0.072711 0.409757 21.00000 -1.50000 H68B 2 0.375419 0.027209 0.442600 21.00000 -1.50000 H68C 2 0.368190 -0.174418 0.436810 21.00000 -1.50000 AFIX 0 C67' 1 0.423436 -0.110956 0.466131 21.00000 0.08601 0.14568 = 0.04792 -0.01585 0.00819 -0.01091 AFIX 23 H67A 2 0.441134 -0.027836 0.462608 21.00000 -1.20000 H67B 2 0.431578 -0.227302 0.462548 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C67 1 0.405947 -0.151218 0.470649 -21.00000 0.03948 0.08319 = 0.05926 -0.00189 0.02244 -0.00793 AFIX 23 H67C 2 0.377741 -0.141076 0.461126 -21.00000 -1.20000 H67D 2 0.412255 -0.272566 0.468755 -21.00000 -1.20000 AFIX 0 C68 1 0.418999 -0.042263 0.445452 -21.00000 0.04217 0.08041 = 0.04947 0.00280 0.01457 0.01214 AFIX 137 H68D 2 0.407569 -0.084646 0.417674 -21.00000 -1.50000 H68E 2 0.447125 -0.046879 0.456309 -21.00000 -1.50000 H68F 2 0.410850 0.076079 0.445874 -21.00000 -1.50000 AFIX 0 HKLF 4 REM sauve01_0m_a.res in C2/c REM R1 = 0.0905 for 5904 Fo > 4sig(Fo) and 0.1293 for all 8551 data REM 667 parameters refined using 0 restraints END WGHT 0.0721 56.3665 REM Highest difference peak 0.856, deepest hole -0.442, 1-sigma level 0.070 Q1 1 0.7753 -0.1203 0.8540 11.00000 0.05 0.86 Q2 1 0.7154 -0.1926 0.7827 11.00000 0.05 0.61 Q3 1 0.5271 0.1736 0.7706 11.00000 0.05 0.45 Q4 1 0.5000 0.1452 0.7500 10.50000 0.05 0.41 Q5 1 0.5509 0.1408 0.8474 11.00000 0.05 0.36 Q6 1 0.4745 0.3642 0.7286 11.00000 0.05 0.34 Q7 1 0.7135 -0.0275 0.8114 11.00000 0.05 0.32 Q8 1 0.3483 0.7537 0.8916 11.00000 0.05 0.31 Q9 1 0.7783 -0.5320 0.7183 11.00000 0.05 0.30 Q10 1 0.5578 0.2344 0.7886 11.00000 0.05 0.30 Q11 1 0.3687 0.6736 0.8827 11.00000 0.05 0.29 Q12 1 0.3213 0.8459 0.8280 11.00000 0.05 0.29 Q13 1 0.8013 -0.2110 0.7564 11.00000 0.05 0.29 Q14 1 0.3090 0.6094 0.4792 11.00000 0.05 0.29 Q15 1 0.4119 0.5415 0.7508 11.00000 0.05 0.28 Q16 1 0.5569 0.1157 0.7318 11.00000 0.05 0.28 Q17 1 0.7486 -0.3031 0.7411 11.00000 0.05 0.27 Q18 1 0.5819 -0.0422 0.7410 11.00000 0.05 0.27 Q19 1 0.3468 0.6857 0.9383 11.00000 0.05 0.27 Q20 1 0.4873 0.2018 0.7663 11.00000 0.05 0.26 ; _shelx_res_checksum 47283 _shelx_hkl_file ; -2 0 0 1363.54 63.2227 2 -4 0 0 273.009 12.8429 2 -6 0 0 911.691 42.4842 2 -8 0 0 235.448 11.3374 2 -10 0 0 247.483 12.0371 2 -12 0 0 156.363 7.98006 2 -14 0 0 263.433 13.0106 2 -16 0 0 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4.90959 1.72832 1 29 -3 -40 3.25148 1.30830 1 29 3 -40 1.96936 1.46524 3 -27 -3 40 7.38615 2.23956 1 27 3 -40 7.11888 1.70305 3 -25 -3 40 2.63530 1.87071 1 25 3 -40 1.78533 1.74344 3 -25 3 40 -0.0750 1.41597 1 -23 -3 40 8.92162 2.16312 1 -23 3 40 10.6128 1.77467 1 23 3 -40 13.8053 2.23033 3 -21 -3 40 1.18815 2.99781 6 -21 -3 40 0.13406 1.94893 1 -21 3 40 -0.5388 1.45421 1 21 3 -40 0.43236 1.87825 3 -19 -3 40 5.36099 2.79514 6 -19 -3 40 3.73192 2.04047 1 -19 3 40 3.50069 1.51951 1 -17 -3 40 2.79778 1.98946 1 -17 -3 40 -1.0659 1.80737 3 -17 -3 40 3.70755 2.70689 6 -17 3 40 -0.2914 1.45066 1 -15 -3 40 0.73231 1.77552 3 -15 -3 40 0.05021 1.95576 1 -15 -3 40 0.83245 2.58633 6 -15 3 40 -1.3659 1.54975 1 -13 -3 40 0.14554 1.94378 1 -13 -3 40 -0.8630 2.71311 6 -13 -3 40 -0.9463 1.59531 3 -11 -3 40 3.20754 2.72120 6 -11 -3 40 3.67784 2.02651 1 -11 -3 40 1.55681 1.65953 3 -9 -3 40 -1.5197 1.83214 1 -9 -3 40 -0.6125 1.59187 3 -7 -3 40 1.27072 1.58344 3 -7 -3 40 -0.3737 1.73969 1 -20 -4 40 1.10266 1.76045 1 20 -4 -40 -3.7667 2.33690 1 20 4 -40 1.40868 1.64780 3 -18 -4 40 1.40126 1.75957 1 -16 -4 40 0.58006 1.51521 3 -16 -4 40 0.47489 1.69339 1 -34 0 41 -1.1744 1.36215 1 34 0 -41 -1.0236 1.78774 8 32 0 -41 -0.0218 1.98059 8 -32 0 41 -0.5720 1.18155 1 -30 0 41 0.81164 1.39737 1 30 0 -41 2.82916 1.98448 6 30 0 -41 4.61188 1.92571 8 -28 0 41 0.43836 1.58988 1 28 0 -41 -1.7390 2.14635 6 26 0 -41 -4.3222 2.42669 6 -26 0 41 -2.8285 1.63223 1 -24 0 41 0.33883 1.52127 1 -22 0 41 -3.5091 1.52237 1 -22 0 41 -0.0504 2.51392 6 -20 0 41 0.23173 2.60965 6 -20 0 41 -0.2535 1.66696 1 -18 0 41 -0.4558 1.64396 1 -18 0 41 2.03983 2.49159 6 -16 0 41 0.70073 1.71451 1 -16 0 41 1.46853 2.41847 6 -14 0 41 0.18746 1.71887 1 -14 0 41 5.74050 2.58853 6 -12 0 41 1.32874 2.43722 6 -12 0 41 0.13656 1.72027 1 -10 0 41 -1.0133 1.64947 1 -10 0 41 -0.3793 2.55030 6 -8 0 41 2.80395 1.72484 1 -6 0 41 -3.5277 1.77494 1 33 -1 -41 10.3500 1.96975 8 -33 1 41 11.0056 1.63188 1 33 1 -41 12.3883 2.07130 8 31 -1 -41 7.70739 2.16598 8 -31 -1 41 7.56299 1.54615 1 31 1 -41 6.03233 1.89796 8 -31 1 41 6.14329 1.43349 1 29 -1 -41 6.64441 2.24229 6 29 -1 -41 11.0379 2.36516 8 -29 -1 41 5.62853 1.86482 1 -29 1 41 9.48282 1.49076 1 29 1 -41 5.39912 2.42702 6 27 -1 -41 4.59210 2.19500 6 27 -1 -41 10.9496 2.15002 8 -27 -1 41 8.71973 1.89792 1 -27 1 41 3.29979 1.48180 1 25 -1 -41 3.50052 2.34611 6 25 -1 -41 5.44254 2.09860 8 -25 -1 41 5.99050 1.93957 1 -25 -1 41 4.28469 2.73229 6 -25 1 41 5.12573 1.67191 1 -23 -1 41 12.4202 2.16707 1 23 -1 -41 10.1324 2.69815 6 -23 -1 41 15.6745 2.98687 6 -23 1 41 8.46665 1.87797 1 -21 -1 41 2.47263 1.85539 1 -21 -1 41 5.04609 2.64808 6 21 -1 -41 1.33533 2.64240 6 -21 1 41 4.58192 1.72839 1 -19 -1 41 8.77369 2.87599 6 -19 -1 41 6.06032 1.95519 1 -19 1 41 8.07061 1.81361 1 -17 -1 41 22.7505 2.49692 1 -17 -1 41 19.7986 3.22212 6 -17 1 41 23.1603 2.52961 1 -15 -1 41 9.47652 2.07827 1 -15 -1 41 7.38755 2.87470 6 -15 1 41 10.6197 1.84435 1 -13 -1 41 5.30811 2.63784 6 -13 -1 41 5.47613 1.97233 1 -13 1 41 10.7174 1.79734 1 -11 -1 41 15.3129 2.87452 6 -11 -1 41 15.4591 2.22793 1 -11 1 41 12.4919 1.94314 1 -9 -1 41 -1.2881 1.68485 1 -9 -1 41 5.66786 2.53058 6 -9 1 41 1.14050 1.68823 1 -7 -1 41 4.46148 1.79914 1 -5 -1 41 5.26328 1.80244 1 -30 -2 41 -0.1995 2.20750 1 30 -2 -41 -2.9006 1.81448 8 -30 2 41 -0.2136 1.32132 1 30 2 -41 0.38745 1.16732 3 28 -2 -41 3.57456 1.98976 8 -28 -2 41 0.67028 1.73668 1 -28 2 41 2.86243 1.37446 1 28 2 -41 3.40201 1.55188 3 -26 -2 41 9.82310 2.01933 1 -26 -2 41 5.49642 3.11848 6 26 -2 -41 1.92925 2.41309 8 26 -2 -41 6.28900 2.48232 6 26 2 -41 7.83385 1.68045 3 -26 2 41 8.32849 1.54028 1 24 -2 -41 3.52189 2.39348 6 -24 -2 41 10.8487 2.09374 1 -24 -2 41 5.15457 2.80520 6 24 2 -41 4.04584 1.80439 3 -24 2 41 6.51859 1.36283 1 -22 -2 41 -0.1739 1.83839 1 -22 -2 41 6.83654 2.69505 6 22 -2 -41 -2.1881 2.45118 6 -22 2 41 0.75614 1.29401 1 22 2 -41 1.22098 1.78132 3 -20 -2 41 3.88356 2.51012 6 -20 -2 41 2.00747 1.91537 1 20 -2 -41 3.51448 2.71791 6 20 2 -41 0.77939 1.87125 3 -20 2 41 5.60429 1.52971 1 -18 -2 41 -0.6607 1.76092 1 -18 -2 41 0.82109 2.64704 6 -18 2 41 3.70330 1.61070 1 -16 -2 41 0.45718 2.45423 6 -16 -2 41 -0.6382 1.74070 3 -16 -2 41 0.65266 1.81516 1 -16 2 41 1.77888 1.53648 1 -14 -2 41 6.15736 2.63847 6 -14 -2 41 4.70623 1.91986 1 -14 -2 41 0.72610 1.76434 3 -14 2 41 5.10398 1.61216 1 -12 -2 41 6.96978 1.94145 1 -12 -2 41 8.98646 2.69093 6 -12 -2 41 4.00672 1.77231 3 -12 2 41 8.92065 1.62628 1 -10 -2 41 1.01458 2.88897 6 -10 -2 41 -0.2401 1.70213 3 -10 -2 41 0.78521 1.73028 1 -8 -2 41 3.55957 1.74801 1 -6 -2 41 2.07162 1.69142 1 27 -3 -41 1.45662 1.21503 1 27 3 -41 2.26874 1.33756 3 -25 -3 41 2.78975 1.77877 1 25 3 -41 0.24786 1.56229 3 -23 -3 41 6.26812 1.89083 1 23 3 -41 7.24382 1.72499 3 -23 3 41 4.35170 1.47816 1 -21 -3 41 9.79604 2.01626 1 -21 3 41 12.3946 1.74004 1 21 3 -41 11.0469 1.97994 3 -19 -3 41 7.60390 1.97400 1 19 3 -41 5.78381 1.79064 3 -19 3 41 3.98085 1.49858 1 -17 -3 41 2.71732 1.85603 1 -17 3 41 -0.0334 1.48846 1 -15 -3 41 1.91879 1.79015 1 -15 -3 41 -0.2267 1.60624 3 -13 -3 41 -1.9314 1.59364 3 -13 -3 41 3.72696 1.75377 1 -11 -3 41 -0.5357 1.65110 1 -11 -3 41 3.65278 1.53198 3 -32 0 42 3.57068 1.23013 1 32 0 -42 2.96079 1.93402 8 30 0 -42 16.3467 2.21114 8 -30 0 42 12.8508 1.63849 1 28 0 -42 10.3121 2.12145 8 28 0 -42 6.26811 2.32564 6 -28 0 42 7.02135 1.71232 1 -26 0 42 5.41395 1.81916 1 26 0 -42 3.17041 2.28204 6 -24 0 42 6.96829 1.77221 1 -22 0 42 -0.0629 2.51553 6 -22 0 42 -0.3582 1.47847 1 -20 0 42 23.6501 2.64042 1 -20 0 42 28.5855 3.60270 6 -18 0 42 18.0984 2.20446 1 -18 0 42 17.9550 3.03838 6 -16 0 42 -1.2194 2.43820 6 -16 0 42 -1.2639 1.61617 1 -14 0 42 -0.8826 2.37009 6 -14 0 42 -2.6027 1.56502 1 -12 0 42 -2.8869 1.53963 1 -10 0 42 -0.5355 1.56818 1 -8 0 42 0.09772 1.59616 1 31 -1 -42 -1.6781 1.79006 8 -31 -1 42 3.45282 1.19971 1 31 1 -42 3.05378 1.66556 8 -31 1 42 -1.4013 1.26532 1 -29 -1 42 2.38172 1.53065 1 29 -1 -42 1.58423 2.08281 8 -29 1 42 4.28821 1.25788 1 27 -1 -42 4.39813 2.15398 8 -27 -1 42 0.51895 1.72883 1 27 -1 -42 -1.7457 2.21854 6 -27 1 42 3.34175 1.33439 1 27 1 -42 2.24443 3.09890 6 -25 -1 42 6.48754 1.73706 1 25 -1 -42 5.27620 2.21786 6 -25 -1 42 1.96314 2.58378 6 -25 1 42 4.29258 1.54138 1 -23 -1 42 -1.5766 2.52486 6 23 -1 -42 -1.7089 2.17401 6 -23 -1 42 -0.2985 1.70956 1 23 -1 -42 5.64776 1.98341 8 -23 1 42 4.18638 1.66460 1 21 -1 -42 0.29094 2.42398 6 -21 -1 42 5.75556 2.57393 6 -21 -1 42 8.64261 1.88099 1 -21 1 42 2.27861 1.57923 1 19 -1 -42 -4.0238 2.40757 6 -19 -1 42 3.46514 1.79970 1 -19 -1 42 1.11965 2.41597 6 -19 1 42 2.93297 1.65068 1 -17 -1 42 1.46131 2.46345 6 17 -1 -42 0.12174 3.42082 6 -17 -1 42 1.03961 1.76505 1 -17 1 42 2.45864 1.61860 1 -15 -1 42 3.23898 2.55433 6 -15 -1 42 2.89178 1.72770 1 -15 1 42 1.51400 1.65327 1 -13 -1 42 0.44213 2.57117 6 -13 -1 42 0.56935 1.67219 1 -13 1 42 -2.5983 1.51968 1 -11 -1 42 -0.1098 1.65311 1 -11 1 42 -3.2924 1.58749 1 -9 -1 42 0.20152 1.59618 1 -7 -1 42 0.77998 1.60334 1 -28 -2 42 1.70589 1.69067 1 28 2 -42 -0.5157 1.31391 3 -28 2 42 2.45383 1.33124 1 -26 -2 42 4.98532 1.62510 1 26 2 -42 4.47577 1.44446 3 -26 2 42 5.63965 1.37274 1 -24 -2 42 14.6273 2.14202 1 -24 2 42 15.2299 1.80245 1 24 2 -42 8.53273 1.72802 3 -22 -2 42 8.19429 3.32072 6 -22 -2 42 6.09749 1.89607 1 -22 2 42 5.63938 1.29476 1 22 2 -42 1.68263 1.64673 3 -20 -2 42 7.44119 2.58191 6 -20 -2 42 7.52181 1.96687 1 20 2 -42 3.93484 1.75034 3 -20 2 42 11.1012 1.46648 1 -18 -2 42 8.26246 1.96035 1 -18 -2 42 7.27143 2.66713 6 18 2 -42 1.50124 1.82215 3 -18 2 42 8.17187 1.44402 1 -16 -2 42 1.40772 1.77830 1 -16 -2 42 -2.1842 2.69280 6 -16 2 42 4.22430 1.27237 1 -14 -2 42 2.38647 1.73869 1 -14 2 42 4.34115 1.28877 1 -12 -2 42 2.06444 1.71631 1 -10 -2 42 2.50792 1.64474 1 21 3 -42 -0.0068 1.47537 3 -19 -3 42 -0.6820 1.61130 1 19 3 -42 -1.7109 1.45176 3 17 3 -42 -0.9657 1.49797 3 -28 0 43 0.59928 1.27152 1 28 0 -43 7.55922 1.79842 8 26 0 -43 0.98731 1.77791 8 -26 0 43 1.10984 1.47926 1 -24 0 43 -2.5930 1.48359 1 -22 0 43 1.55237 1.47475 1 -20 0 43 1.19513 1.45583 1 -18 0 43 1.76511 1.42448 1 -16 0 43 -1.2816 1.42195 1 -14 0 43 -2.0528 1.39377 1 -12 0 43 -0.3835 1.42577 1 -10 0 43 0.22469 1.35696 1 -27 -1 43 18.9008 2.13793 1 27 -1 -43 18.7427 2.46484 8 -27 1 43 18.7524 1.85001 1 -25 -1 43 3.63955 1.64620 1 25 -1 -43 8.48219 2.18730 8 -25 1 43 4.67610 1.30923 1 -23 -1 43 12.6916 1.90822 1 -23 1 43 11.9662 1.75519 1 -21 -1 43 17.7669 4.33217 6 21 -1 -43 23.3127 3.02010 8 -21 -1 43 17.9000 2.21142 1 -21 1 43 18.8138 2.24045 1 -19 -1 43 2.63122 1.65462 1 -19 -1 43 2.52622 3.70412 6 -19 1 43 2.75483 1.45205 1 -17 -1 43 2.74917 1.65239 1 -17 1 43 -0.3267 1.45073 1 -15 -1 43 2.90633 1.64404 1 -15 1 43 3.00261 1.51143 1 -13 -1 43 3.42054 1.65574 1 -13 1 43 3.46719 1.44784 1 -11 -1 43 6.04709 1.61663 1 -24 -2 43 2.22248 1.50846 1 -24 2 43 2.67215 1.21076 1 -22 -2 43 5.74412 1.75686 1 -22 2 43 5.00642 1.26838 1 -20 -2 43 5.80258 1.73935 1 -20 2 43 4.93121 1.25535 1 -18 -2 43 5.16757 1.75309 1 -18 2 43 7.19727 1.28766 1 -16 -2 43 2.51860 1.60826 1 -16 2 43 3.03817 1.24892 1 -24 0 44 2.74355 1.43333 1 24 0 -44 5.06461 1.71120 8 -22 0 44 1.05383 1.48600 1 -20 0 44 0.03515 1.46420 1 -18 0 44 5.21176 1.53371 1 -16 0 44 1.18634 1.35852 1 -21 -1 44 16.6585 1.89024 1 -21 1 44 14.4236 1.70455 1 -19 -1 44 0.78454 1.53332 1 -19 1 44 0.35154 1.29174 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.5651 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54187 38.495 7.826 36.794 90.030 115.512 90.001 ) ; _shelx_hkl_checksum 92174 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.500000 0.26198(13) 0.750000 0.0292(3) Uani 1 2 d S T P . . N2 N 0.54997(9) 0.2672(5) 0.84915(10) 0.0278(8) Uani 1 1 d . . . . . N3 N 0.54786(10) 0.1460(5) 0.78722(11) 0.0306(9) Uani 1 1 d . . . . . N1 N 0.49144(10) 0.3729(5) 0.79377(11) 0.0312(9) Uani 1 1 d . . . . . C5 C 0.56551(12) 0.1836(6) 0.82819(13) 0.0266(10) Uani 1 1 d . . . . . C4 C 0.51605(12) 0.3455(7) 0.83385(13) 0.0290(10) Uani 1 1 d . . . . . C6 C 0.60476(12) 0.1207(7) 0.84481(14) 0.0327(11) Uani 1 1 d . . . . . C33 C 0.51428(14) 0.4001(7) 0.90230(14) 0.0366(12) Uani 1 1 d . . . . . C7 C 0.60985(12) 0.0555(7) 0.81241(15) 0.0351(12) Uani 1 1 d . . . . . C3 C 0.49763(13) 0.4040(6) 0.85839(14) 0.0316(11) Uani 1 1 d . . . . . C39 C 0.63333(13) 0.1320(7) 0.88752(15) 0.0369(12) Uani 1 1 d . . . . . C8 C 0.57359(12) 0.0683(6) 0.77771(14) 0.0314(11) Uani 1 1 d . . . . . C1 C 0.45939(12) 0.4441(7) 0.79204(14) 0.0347(12) Uani 1 1 d . . . . . C9 C 0.42814(13) 0.4945(7) 0.75309(15) 0.0397(13) Uani 1 1 d . . . . . C57 C 0.56253(13) 0.0103(7) 0.73607(14) 0.0360(12) Uani 1 1 d . . . . . C2 C 0.46111(13) 0.4606(7) 0.83150(14) 0.0353(12) Uani 1 1 d . . . . . C34 C 0.55325(15) 0.4323(8) 0.92521(15) 0.0454(14) Uani 1 1 d . . . . . H34 H 0.569112 0.459256 0.912127 0.054 Uiso 1 1 calc R . . . . C21 C 0.43185(13) 0.5273(7) 0.84126(15) 0.0394(13) Uani 1 1 d . . . . . C44 C 0.62252(14) 0.1281(8) 0.91894(15) 0.0421(13) Uani 1 1 d . . . . . H44 H 0.596048 0.118399 0.913171 0.051 Uiso 1 1 calc R . . . . C62 C 0.52676(13) -0.0638(7) 0.71398(15) 0.0398(13) Uani 1 1 d . . . . . H62 H 0.510809 -0.089168 0.727060 0.048 Uiso 1 1 calc R . . . . C58 C 0.58575(15) 0.0384(8) 0.71638(16) 0.0457(14) Uani 1 1 d . . . . . H58 H 0.611003 0.082670 0.730869 0.055 Uiso 1 1 calc R . . . . C13 C 0.40823(15) 0.5950(8) 0.68505(16) 0.0483(14) Uani 1 1 d . . . . . H13 H 0.414963 0.643669 0.665307 0.058 Uiso 1 1 calc R . . . . C60 C 0.53609(15) -0.0667(8) 0.65355(15) 0.0445(14) Uani 1 1 d . . . . . C45 C 0.64322(13) -0.0180(8) 0.81130(15) 0.0405(13) Uani 1 1 d . . . . . C14 C 0.43665(14) 0.5626(7) 0.72321(15) 0.0425(13) Uani 1 1 d . . . . . H14 H 0.462671 0.587672 0.729049 0.051 Uiso 1 1 calc R . . . . C22 C 0.40864(14) 0.5815(8) 0.85203(16) 0.0440(13) Uani 1 1 d . . . . . C64 C 0.47923(16) -0.0821(9) 0.58325(16) 0.0513(15) Uani 1 1 d . . . . . H64A H 0.471565 0.035556 0.586518 0.062 Uiso 1 1 calc R . . . . H64B H 0.465067 -0.162103 0.592875 0.062 Uiso 1 1 calc R . . . . C61 C 0.51377(15) -0.1015(8) 0.67379(15) 0.0454(14) Uani 1 1 d . . . . . H61 H 0.489124 -0.152238 0.659667 0.054 Uiso 1 1 calc R . . . . C12 C 0.36994(15) 0.5573(8) 0.67514(16) 0.0515(16) Uani 1 1 d . . . . . C40 C 0.67244(14) 0.1437(8) 0.89726(17) 0.0489(15) Uani 1 1 d . . . . . H40 H 0.680685 0.146742 0.876372 0.059 Uiso 1 1 calc R . . . . C38 C 0.49172(16) 0.3611(8) 0.92263(15) 0.0461(14) Uani 1 1 d . . . . . H38 H 0.465020 0.338801 0.907679 0.055 Uiso 1 1 calc R . . . . C43 C 0.64977(15) 0.1380(9) 0.95854(16) 0.0533(15) Uani 1 1 d . . . . . H43 H 0.641863 0.136926 0.979699 0.064 Uiso 1 1 calc R . . . . C23 C 0.38217(14) 0.6337(8) 0.86847(17) 0.0491(15) Uani 1 1 d . . . . . C59 C 0.57225(16) 0.0023(9) 0.67580(17) 0.0525(16) Uani 1 1 d . . . . . H59 H 0.588306 0.025619 0.662737 0.063 Uiso 1 1 calc R . . . . C10 C 0.38943(14) 0.4639(9) 0.74403(17) 0.0506(15) Uani 1 1 d . . . . . H10 H 0.382540 0.422807 0.764340 0.061 Uiso 1 1 calc R . . . . C46 C 0.67029(14) -0.0753(8) 0.80768(15) 0.0429(13) Uani 1 1 d . . . . . C31 C 0.32531(16) 0.7804(8) 0.86607(18) 0.0523(15) Uani 1 1 d . . . . . C41 C 0.69947(14) 0.1508(9) 0.93713(18) 0.0584(17) Uani 1 1 d . . . . . H41 H 0.726092 0.156693 0.943365 0.070 Uiso 1 1 calc R . . . . C35 C 0.56914(17) 0.4256(9) 0.96675(16) 0.0562(16) Uani 1 1 d . . . . . H35 H 0.595775 0.448123 0.982130 0.067 Uiso 1 1 calc R . . . . C16 C 0.35008(16) 0.6123(9) 0.59968(17) 0.0557(16) Uani 1 1 d . . . . . H16A H 0.364907 0.511222 0.598231 0.067 Uiso 1 1 calc R . . . . H16B H 0.367080 0.713477 0.605531 0.067 Uiso 1 1 calc R . . . . C36 C 0.54618(19) 0.3861(10) 0.98588(17) 0.0631(18) Uani 1 1 d . . . . . H36 H 0.557132 0.380548 1.014446 0.076 Uiso 1 1 calc R . . . . C42 C 0.68804(16) 0.1494(8) 0.96742(17) 0.0538(15) Uani 1 1 d . . . . . H42 H 0.706647 0.156342 0.994675 0.065 Uiso 1 1 calc R . . . . C65 C 0.46776(19) -0.1156(9) 0.53875(17) 0.0616(17) Uani 1 1 d . . . . . H65A H 0.482599 -0.037675 0.529524 0.074 Uiso 1 1 calc R . . . . H65B H 0.475061 -0.234080 0.535634 0.074 Uiso 1 1 calc R . . . . C47 C 0.70050(16) -0.1483(9) 0.80006(19) 0.0541(16) Uani 1 1 d . . . . . C26 C 0.33142(17) 0.7040(9) 0.90340(19) 0.0564(16) Uani 1 1 d . . . . . C17 C 0.31538(17) 0.6368(10) 0.55920(17) 0.0625(18) Uani 1 1 d . . . . . H17A H 0.298278 0.536277 0.554000 0.075 Uiso 1 1 calc R . . . . H17B H 0.300828 0.738231 0.560987 0.075 Uiso 1 1 calc R . . . . C11 C 0.36131(15) 0.4933(9) 0.70566(18) 0.0580(18) Uani 1 1 d . . . . . H11 H 0.335258 0.469112 0.699834 0.070 Uiso 1 1 calc R . . . . C63 C 0.52183(17) -0.1031(9) 0.60883(16) 0.0582(17) Uani 1 1 d . . . . . H63A H 0.535658 -0.026473 0.598096 0.070 Uiso 1 1 calc R . . . . H63B H 0.528992 -0.221900 0.605712 0.070 Uiso 1 1 calc R . . . . C37 C 0.50788(18) 0.3549(9) 0.96398(17) 0.0584(17) Uani 1 1 d . . . . . H37 H 0.492266 0.328713 0.977399 0.070 Uiso 1 1 calc R . . . . C32 C 0.35265(15) 0.7418(9) 0.84985(18) 0.0552(15) Uani 1 1 d . . . . . H32 H 0.349634 0.794277 0.825377 0.066 Uiso 1 1 calc R . . . . C49 C 0.76665(18) -0.1928(9) 0.8107(2) 0.0601(17) Uani 1 1 d . . . . . C24 C 0.38729(16) 0.5602(9) 0.90602(17) 0.0577(17) Uani 1 1 d . . . . . H24 H 0.408458 0.485805 0.919674 0.069 Uiso 1 1 calc R . . . . C15 C 0.33795(17) 0.5876(11) 0.63363(17) 0.072(2) Uani 1 1 d . . . . . H15A H 0.323423 0.690224 0.634821 0.086 Uiso 1 1 calc R . . . . H15B H 0.320048 0.489312 0.626687 0.086 Uiso 1 1 calc R . . . . C48 C 0.73776(17) -0.1301(9) 0.8234(2) 0.0651(18) Uani 1 1 d . . . . . H48 H 0.745873 -0.075538 0.848834 0.078 Uiso 1 1 calc R . . . . C54 C 0.75293(17) -0.2743(10) 0.7730(2) 0.069(2) Uani 1 1 d . . . . . C18 C 0.32502(18) 0.6596(10) 0.5240(2) 0.0668(18) Uani 1 1 d . . . . . H18A H 0.337958 0.555006 0.520920 0.080 Uiso 1 1 calc R . . . . H18B H 0.343396 0.755650 0.529804 0.080 Uiso 1 1 calc R . . . . C30 C 0.29357(19) 0.8832(10) 0.8460(2) 0.070(2) Uani 1 1 d . . . . . H30 H 0.289589 0.934114 0.821021 0.085 Uiso 1 1 calc R . . . . C25 C 0.36248(17) 0.5944(10) 0.92280(19) 0.0631(19) Uani 1 1 d . . . . . H25 H 0.366447 0.543233 0.947705 0.076 Uiso 1 1 calc R . . . . C56 C 0.68790(18) -0.2421(9) 0.7619(2) 0.0640(18) Uani 1 1 d . . . . . H56 H 0.661158 -0.257580 0.745553 0.077 Uiso 1 1 calc R . . . . C55 C 0.71381(19) -0.3073(10) 0.7496(2) 0.069(2) Uani 1 1 d . . . . . H55 H 0.705568 -0.373567 0.725695 0.083 Uiso 1 1 calc R . . . . C19 C 0.2899(2) 0.6952(12) 0.4844(2) 0.080(2) Uani 1 1 d . . . . . H19A H 0.272801 0.594221 0.477773 0.096 Uiso 1 1 calc R . . . . H19B H 0.275681 0.792556 0.488718 0.096 Uiso 1 1 calc R . . . . C53 C 0.7805(2) -0.3275(10) 0.7588(3) 0.081(2) Uani 1 1 d . . . . . H53 H 0.772534 -0.379402 0.733069 0.097 Uiso 1 1 calc R . . . . C27 C 0.30394(19) 0.7419(11) 0.9193(2) 0.074(2) Uani 1 1 d . . . . . H27 H 0.307339 0.695779 0.944510 0.088 Uiso 1 1 calc R . . . . C28 C 0.2733(2) 0.8434(11) 0.8983(2) 0.075(2) Uani 1 1 d . . . . . H28 H 0.255236 0.867820 0.908815 0.089 Uiso 1 1 calc R . . . . C50 C 0.8046(2) -0.1734(11) 0.8336(3) 0.086(2) Uani 1 1 d . . . . . H50 H 0.813182 -0.122583 0.859533 0.103 Uiso 1 1 calc R . . . . C29 C 0.2681(2) 0.9117(11) 0.8617(2) 0.082(2) Uani 1 1 d . . . . . H29 H 0.246088 0.980379 0.847177 0.099 Uiso 1 1 calc R . . . . C66 C 0.4258(2) -0.0920(12) 0.5122(2) 0.086(2) Uani 1 1 d . . . . . H66A H 0.416835 0.022036 0.516155 0.103 Uiso 0.53(2) 1 calc R . . A 1 H66B H 0.410198 -0.181032 0.517343 0.103 Uiso 0.53(2) 1 calc R . . A 1 H66C H 0.411986 -0.143842 0.526754 0.103 Uiso 0.47(2) 1 calc R . . A 2 H66D H 0.420972 0.032509 0.511424 0.103 Uiso 0.47(2) 1 calc R . . A 2 C52 C 0.8194(2) -0.3008(11) 0.7836(3) 0.094(3) Uani 1 1 d . . . . . H52 H 0.838260 -0.335447 0.774972 0.113 Uiso 1 1 calc R . . . . C51 C 0.8304(2) -0.2248(11) 0.8205(3) 0.096(3) Uani 1 1 d . . . . . H51 H 0.857063 -0.208009 0.837177 0.116 Uiso 1 1 calc R . . . . C20 C 0.2975(3) 0.7342(14) 0.4496(3) 0.110(3) Uani 1 1 d . . . . . H20A H 0.273177 0.757761 0.426170 0.165 Uiso 1 1 calc GR . . . . H20B H 0.310212 0.636216 0.443834 0.165 Uiso 1 1 calc GR . . . . H20C H 0.314304 0.834571 0.455540 0.165 Uiso 1 1 calc GR . . . . C68' C 0.3848(6) -0.080(3) 0.4365(6) 0.139(12) Uani 0.53(2) 1 d . . . A 1 H68A H 0.384555 -0.072711 0.409757 0.209 Uiso 0.53(2) 1 calc GR . . A 1 H68B H 0.375419 0.027209 0.442600 0.209 Uiso 0.53(2) 1 calc GR . . A 1 H68C H 0.368190 -0.174418 0.436810 0.209 Uiso 0.53(2) 1 calc GR . . A 1 C67' C 0.4234(7) -0.111(4) 0.4661(6) 0.100(8) Uani 0.53(2) 1 d . . . A 1 H67A H 0.441134 -0.027836 0.462608 0.121 Uiso 0.53(2) 1 calc R . . A 1 H67B H 0.431578 -0.227302 0.462548 0.121 Uiso 0.53(2) 1 calc R . . A 1 C67 C 0.4059(5) -0.151(3) 0.4706(5) 0.060(6) Uani 0.47(2) 1 d . . . A 2 H67C H 0.377741 -0.141076 0.461126 0.072 Uiso 0.47(2) 1 calc R . . A 2 H67D H 0.412255 -0.272566 0.468755 0.072 Uiso 0.47(2) 1 calc R . . A 2 C68 C 0.4190(5) -0.042(2) 0.4455(5) 0.059(5) Uani 0.47(2) 1 d . . . A 2 H68D H 0.407569 -0.084646 0.417674 0.089 Uiso 0.47(2) 1 calc GR . . A 2 H68E H 0.447125 -0.046879 0.456309 0.089 Uiso 0.47(2) 1 calc GR . . A 2 H68F H 0.410850 0.076079 0.445874 0.089 Uiso 0.47(2) 1 calc GR . . A 2 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 Zn1 0.0219(4) 0.0387(6) 0.0285(4) 0.000 0.0124(3) 0.000 N2 0.0258(17) 0.025(2) 0.0325(19) 0.0011(17) 0.0122(15) 0.0010(16) N3 0.0255(18) 0.037(3) 0.035(2) -0.0024(18) 0.0180(17) -0.0001(17) N1 0.0242(18) 0.033(3) 0.036(2) 0.0034(18) 0.0124(17) 0.0083(17) C5 0.024(2) 0.024(3) 0.034(2) 0.0004(19) 0.0138(19) 0.0006(18) C4 0.024(2) 0.032(3) 0.029(2) -0.002(2) 0.0096(19) -0.002(2) C6 0.023(2) 0.035(3) 0.039(3) 0.002(2) 0.013(2) 0.001(2) C33 0.041(3) 0.039(4) 0.034(3) -0.002(2) 0.019(2) 0.006(2) C7 0.028(2) 0.035(3) 0.046(3) -0.002(2) 0.019(2) 0.002(2) C3 0.034(2) 0.025(3) 0.040(3) -0.002(2) 0.020(2) 0.005(2) C39 0.027(2) 0.036(3) 0.041(3) 0.002(2) 0.009(2) 0.008(2) C8 0.032(2) 0.027(3) 0.041(3) 0.001(2) 0.021(2) 0.002(2) C1 0.024(2) 0.040(3) 0.040(3) -0.003(2) 0.014(2) 0.004(2) C9 0.029(2) 0.044(4) 0.042(3) -0.001(2) 0.011(2) 0.017(2) C57 0.035(2) 0.037(3) 0.041(3) -0.001(2) 0.021(2) 0.010(2) C2 0.033(2) 0.036(3) 0.039(3) -0.005(2) 0.018(2) 0.006(2) C34 0.047(3) 0.053(4) 0.037(3) -0.003(3) 0.020(2) 0.006(3) C21 0.033(2) 0.043(4) 0.046(3) -0.010(2) 0.020(2) 0.007(2) C44 0.034(3) 0.047(4) 0.040(3) 0.006(3) 0.011(2) 0.003(2) C62 0.036(3) 0.046(4) 0.044(3) -0.005(2) 0.023(2) 0.001(2) C58 0.040(3) 0.056(4) 0.052(3) -0.011(3) 0.029(3) -0.002(3) C13 0.044(3) 0.051(4) 0.041(3) -0.001(3) 0.010(3) 0.015(3) C60 0.047(3) 0.047(4) 0.044(3) -0.007(3) 0.024(3) 0.012(3) C45 0.033(3) 0.046(4) 0.045(3) -0.003(2) 0.020(2) 0.010(2) C14 0.034(3) 0.045(4) 0.042(3) -0.004(3) 0.010(2) 0.012(2) C22 0.040(3) 0.045(4) 0.047(3) -0.009(3) 0.019(2) 0.005(2) C64 0.060(3) 0.052(4) 0.046(3) -0.010(3) 0.026(3) -0.008(3) C61 0.040(3) 0.056(4) 0.041(3) -0.006(3) 0.019(2) 0.005(3) C12 0.037(3) 0.058(4) 0.044(3) -0.007(3) 0.002(2) 0.021(3) C40 0.033(3) 0.058(4) 0.051(3) -0.002(3) 0.014(2) 0.005(3) C38 0.050(3) 0.051(4) 0.043(3) -0.001(3) 0.025(3) 0.009(3) C43 0.046(3) 0.064(5) 0.042(3) 0.006(3) 0.012(3) 0.003(3) C23 0.034(3) 0.060(4) 0.053(3) -0.012(3) 0.018(3) 0.002(3) C59 0.057(3) 0.062(5) 0.057(4) -0.009(3) 0.042(3) 0.000(3) C10 0.031(3) 0.068(5) 0.049(3) -0.007(3) 0.014(2) 0.009(3) C46 0.036(3) 0.049(4) 0.044(3) 0.003(3) 0.018(2) 0.010(2) C31 0.056(3) 0.051(4) 0.060(4) -0.004(3) 0.035(3) 0.007(3) C41 0.024(2) 0.076(5) 0.060(4) -0.004(3) 0.003(3) 0.007(3) C35 0.052(3) 0.072(5) 0.039(3) -0.009(3) 0.014(3) 0.005(3) C16 0.047(3) 0.041(4) 0.057(4) 0.003(3) 0.002(3) 0.007(3) C36 0.077(4) 0.080(6) 0.034(3) -0.002(3) 0.026(3) 0.014(4) C42 0.044(3) 0.056(4) 0.045(3) 0.001(3) 0.004(3) 0.005(3) C65 0.083(4) 0.055(5) 0.047(3) -0.008(3) 0.028(3) 0.001(3) C47 0.046(3) 0.055(4) 0.076(4) 0.013(3) 0.040(3) 0.014(3) C26 0.051(3) 0.057(5) 0.062(4) -0.008(3) 0.025(3) 0.007(3) C17 0.053(3) 0.067(5) 0.047(3) -0.008(3) 0.002(3) 0.009(3) C11 0.028(3) 0.077(5) 0.058(4) -0.014(3) 0.009(3) 0.017(3) C63 0.067(4) 0.068(5) 0.047(3) -0.006(3) 0.031(3) 0.018(3) C37 0.065(4) 0.074(5) 0.047(3) 0.005(3) 0.034(3) 0.010(3) C32 0.046(3) 0.064(5) 0.058(3) -0.007(3) 0.024(3) 0.005(3) C49 0.062(4) 0.048(5) 0.083(5) -0.003(3) 0.044(4) 0.010(3) C24 0.050(3) 0.075(5) 0.051(3) -0.005(3) 0.025(3) 0.011(3) C15 0.048(3) 0.100(6) 0.047(3) -0.019(4) 0.001(3) 0.035(4) C48 0.052(4) 0.058(5) 0.087(5) 0.001(4) 0.031(3) 0.006(3) C54 0.043(3) 0.071(5) 0.089(5) 0.016(4) 0.023(3) 0.006(3) C18 0.053(4) 0.063(5) 0.073(4) 0.007(4) 0.017(3) -0.002(3) C30 0.066(4) 0.070(6) 0.084(5) 0.005(4) 0.041(4) 0.018(4) C25 0.055(3) 0.085(6) 0.053(4) -0.002(3) 0.026(3) 0.012(3) C56 0.062(4) 0.067(5) 0.073(4) 0.003(4) 0.039(3) 0.014(4) C55 0.068(4) 0.072(6) 0.075(4) -0.012(4) 0.037(4) -0.002(4) C19 0.066(4) 0.106(7) 0.057(4) -0.006(4) 0.017(3) -0.014(4) C53 0.097(6) 0.066(6) 0.095(5) -0.023(4) 0.057(5) -0.007(4) C27 0.069(4) 0.095(6) 0.075(4) -0.003(4) 0.048(4) 0.010(4) C28 0.069(4) 0.087(6) 0.092(5) 0.003(4) 0.058(4) 0.023(4) C50 0.071(5) 0.075(6) 0.102(6) -0.021(5) 0.028(4) 0.000(4) C29 0.071(4) 0.090(7) 0.099(6) 0.006(5) 0.049(4) 0.023(4) C66 0.098(6) 0.079(6) 0.054(4) -0.014(4) 0.007(4) -0.004(5) C52 0.069(5) 0.081(7) 0.170(9) -0.023(6) 0.087(6) -0.002(4) C51 0.051(4) 0.075(6) 0.148(8) -0.035(6) 0.028(5) -0.004(4) C20 0.116(7) 0.125(9) 0.099(6) 0.022(6) 0.055(6) 0.014(6) C68' 0.107(19) 0.17(2) 0.091(15) -0.018(14) -0.007(12) 0.038(15) C67' 0.086(16) 0.15(2) 0.048(11) -0.016(12) 0.008(12) -0.011(16) C67 0.039(9) 0.083(13) 0.059(11) -0.002(8) 0.022(8) -0.008(8) C68 0.042(10) 0.080(13) 0.049(10) 0.003(8) 0.015(9) 0.012(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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 N3 Zn1 N3 125.4(2) 2_656 . ? N1 Zn1 N3 109.40(14) . 2_656 ? N1 Zn1 N3 109.41(14) 2_656 . ? N1 Zn1 N3 94.01(15) . . ? N1 Zn1 N3 94.01(15) 2_656 2_656 ? N1 Zn1 N1 128.0(3) . 2_656 ? C4 N2 C5 125.8(4) . . ? C5 N3 Zn1 121.8(3) . . ? C8 N3 Zn1 127.2(3) . . ? C8 N3 C5 108.0(4) . . ? C4 N1 Zn1 121.5(3) . . ? C1 N1 Zn1 128.4(3) . . ? C1 N1 C4 108.1(4) . . ? N2 C5 N3 126.8(4) . . ? N2 C5 C6 124.6(4) . . ? N3 C5 C6 108.6(4) . . ? N2 C4 N1 128.3(4) . . ? N2 C4 C3 122.7(4) . . ? N1 C4 C3 108.8(4) . . ? C5 C6 C39 126.1(4) . . ? C7 C6 C5 105.7(4) . . ? C7 C6 C39 128.2(4) . . ? C34 C33 C3 120.8(4) . . ? C34 C33 C38 118.1(4) . . ? C38 C33 C3 121.2(4) . . ? C6 C7 C8 107.2(4) . . ? C6 C7 C45 129.6(4) . . ? C45 C7 C8 123.2(4) . . ? C4 C3 C33 125.9(4) . . ? C2 C3 C4 105.9(4) . . ? C2 C3 C33 128.2(4) . . ? C44 C39 C6 122.0(4) . . ? C44 C39 C40 117.8(5) . . ? C40 C39 C6 120.2(4) . . ? N3 C8 C7 110.3(4) . . ? N3 C8 C57 120.0(4) . . ? C7 C8 C57 129.7(4) . . ? N1 C1 C9 120.7(4) . . ? N1 C1 C2 110.6(4) . . ? C2 C1 C9 128.6(4) . . ? C14 C9 C1 120.2(4) . . ? C14 C9 C10 118.0(5) . . ? C10 C9 C1 121.7(5) . . ? C62 C57 C8 120.4(4) . . ? C58 C57 C8 122.1(5) . . ? C58 C57 C62 117.4(5) . . ? C3 C2 C1 106.4(4) . . ? C3 C2 C21 127.1(4) . . ? C21 C2 C1 126.5(4) . . ? C33 C34 H34 119.6 . . ? C35 C34 C33 120.8(5) . . ? C35 C34 H34 119.6 . . ? C22 C21 C2 175.8(6) . . ? C39 C44 H44 119.6 . . ? C43 C44 C39 120.9(5) . . ? C43 C44 H44 119.6 . . ? C57 C62 H62 119.0 . . ? C61 C62 C57 121.9(4) . . ? C61 C62 H62 119.0 . . ? C57 C58 H58 119.9 . . ? C59 C58 C57 120.3(5) . . ? C59 C58 H58 119.9 . . ? C14 C13 H13 119.5 . . ? C14 C13 C12 120.9(6) . . ? C12 C13 H13 119.5 . . ? C61 C60 C63 121.8(5) . . ? C59 C60 C61 117.2(5) . . ? C59 C60 C63 121.0(5) . . ? C46 C45 C7 175.4(6) . . ? C9 C14 H14 119.2 . . ? C13 C14 C9 121.6(5) . . ? C13 C14 H14 119.2 . . ? C21 C22 C23 173.9(6) . . ? H64A C64 H64B 107.8 . . ? C65 C64 H64A 109.1 . . ? C65 C64 H64B 109.1 . . ? C63 C64 H64A 109.1 . . ? C63 C64 H64B 109.1 . . ? C63 C64 C65 112.7(5) . . ? C62 C61 C60 120.9(5) . . ? C62 C61 H61 119.5 . . ? C60 C61 H61 119.5 . . ? C13 C12 C11 117.3(5) . . ? C13 C12 C15 122.8(6) . . ? C11 C12 C15 119.8(5) . . ? C39 C40 H40 119.7 . . ? C41 C40 C39 120.7(5) . . ? C41 C40 H40 119.7 . . ? C33 C38 H38 119.7 . . ? C37 C38 C33 120.6(5) . . ? C37 C38 H38 119.7 . . ? C44 C43 H43 119.8 . . ? C42 C43 C44 120.4(5) . . ? C42 C43 H43 119.8 . . ? C32 C23 C22 123.8(6) . . ? C32 C23 C24 118.7(5) . . ? C24 C23 C22 117.4(5) . . ? C58 C59 C60 122.2(5) . . ? C58 C59 H59 118.9 . . ? C60 C59 H59 118.9 . . ? C9 C10 H10 120.0 . . ? C11 C10 C9 120.0(5) . . ? C11 C10 H10 120.0 . . ? C45 C46 C47 175.2(6) . . ? C26 C31 C32 117.6(5) . . ? C30 C31 C26 120.2(5) . . ? C30 C31 C32 122.2(6) . . ? C40 C41 H41 119.8 . . ? C42 C41 C40 120.3(5) . . ? C42 C41 H41 119.8 . . ? C34 C35 H35 120.1 . . ? C36 C35 C34 119.8(6) . . ? C36 C35 H35 120.1 . . ? H16A C16 H16B 108.0 . . ? C17 C16 H16A 109.3 . . ? C17 C16 H16B 109.3 . . ? C15 C16 H16A 109.3 . . ? C15 C16 H16B 109.3 . . ? C15 C16 C17 111.6(5) . . ? C35 C36 H36 119.8 . . ? C37 C36 C35 120.4(5) . . ? C37 C36 H36 119.8 . . ? C43 C42 H42 120.0 . . ? C41 C42 C43 119.9(5) . . ? C41 C42 H42 120.0 . . ? C64 C65 H65A 108.7 . . ? C64 C65 H65B 108.7 . . ? H65A C65 H65B 107.6 . . ? C66 C65 C64 114.3(5) . . ? C66 C65 H65A 108.7 . . ? C66 C65 H65B 108.7 . . ? C46 C47 C56 115.2(5) . . ? C48 C47 C46 125.1(6) . . ? C48 C47 C56 119.6(5) . . ? C31 C26 C27 117.4(6) . . ? C25 C26 C31 120.2(5) . . ? C25 C26 C27 122.4(6) . . ? C16 C17 H17A 108.6 . . ? C16 C17 H17B 108.6 . . ? H17A C17 H17B 107.6 . . ? C18 C17 C16 114.7(5) . . ? C18 C17 H17A 108.6 . . ? C18 C17 H17B 108.6 . . ? C12 C11 H11 119.0 . . ? C10 C11 C12 122.0(5) . . ? C10 C11 H11 119.0 . . ? C60 C63 H63A 108.2 . . ? C60 C63 H63B 108.2 . . ? C64 C63 C60 116.3(4) . . ? C64 C63 H63A 108.2 . . ? C64 C63 H63B 108.2 . . ? H63A C63 H63B 107.4 . . ? C38 C37 H37 119.8 . . ? C36 C37 C38 120.4(5) . . ? C36 C37 H37 119.8 . . ? C23 C32 C31 121.8(6) . . ? C23 C32 H32 119.1 . . ? C31 C32 H32 119.1 . . ? C54 C49 C48 116.9(6) . . ? C50 C49 C48 122.1(7) . . ? C50 C49 C54 121.0(6) . . ? C23 C24 H24 119.2 . . ? C25 C24 C23 121.7(6) . . ? C25 C24 H24 119.2 . . ? C12 C15 C16 116.4(5) . . ? C12 C15 H15A 108.2 . . ? C12 C15 H15B 108.2 . . ? C16 C15 H15A 108.2 . . ? C16 C15 H15B 108.2 . . ? H15A C15 H15B 107.3 . . ? C47 C48 C49 121.1(7) . . ? C47 C48 H48 119.5 . . ? C49 C48 H48 119.5 . . ? C49 C54 C53 118.0(6) . . ? C55 C54 C49 122.6(6) . . ? C55 C54 C53 119.4(7) . . ? C17 C18 H18A 108.9 . . ? C17 C18 H18B 108.9 . . ? C17 C18 C19 113.4(5) . . ? H18A C18 H18B 107.7 . . ? C19 C18 H18A 108.9 . . ? C19 C18 H18B 108.9 . . ? C31 C30 H30 119.9 . . ? C29 C30 C31 120.2(7) . . ? C29 C30 H30 119.9 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 120.1(6) . . ? C24 C25 H25 120.0 . . ? C47 C56 H56 119.4 . . ? C55 C56 C47 121.2(6) . . ? C55 C56 H56 119.4 . . ? C54 C55 H55 120.8 . . ? C56 C55 C54 118.3(7) . . ? C56 C55 H55 120.8 . . ? C18 C19 H19A 108.2 . . ? C18 C19 H19B 108.2 . . ? H19A C19 H19B 107.3 . . ? C20 C19 C18 116.4(7) . . ? C20 C19 H19A 108.2 . . ? C20 C19 H19B 108.2 . . ? C54 C53 H53 120.9 . . ? C52 C53 C54 118.1(7) . . ? C52 C53 H53 120.9 . . ? C26 C27 H27 120.0 . . ? C28 C27 C26 119.9(6) . . ? C28 C27 H27 120.0 . . ? C27 C28 H28 119.7 . . ? C27 C28 C29 120.6(6) . . ? C29 C28 H28 119.7 . . ? C49 C50 H50 119.5 . . ? C49 C50 C51 120.9(8) . . ? C51 C50 H50 119.5 . . ? C30 C29 C28 121.7(7) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C65 C66 H66A 111.2 . . ? C65 C66 H66B 111.2 . . ? C65 C66 H66C 106.0 . . ? C65 C66 H66D 106.0 . . ? C65 C66 C67' 103.0(10) . . ? H66A C66 H66B 109.1 . . ? H66C C66 H66D 106.3 . . ? C67' C66 H66A 111.2 . . ? C67' C66 H66B 111.2 . . ? C67 C66 C65 125.2(9) . . ? C67 C66 H66C 106.0 . . ? C67 C66 H66D 106.0 . . ? C53 C52 H52 119.9 . . ? C51 C52 C53 120.2(6) . . ? C51 C52 H52 119.9 . . ? C50 C51 C52 121.6(7) . . ? C50 C51 H51 119.2 . . ? C52 C51 H51 119.2 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H68A C68' H68B 109.5 . . ? H68A C68' H68C 109.5 . . ? H68B C68' H68C 109.5 . . ? C67' C68' H68A 109.5 . . ? C67' C68' H68B 109.5 . . ? C67' C68' H68C 109.5 . . ? C66 C67' H67A 109.6 . . ? C66 C67' H67B 109.6 . . ? C68' C67' C66 110.1(19) . . ? C68' C67' H67A 109.6 . . ? C68' C67' H67B 109.6 . . ? H67A C67' H67B 108.2 . . ? C66 C67 H67C 110.2 . . ? C66 C67 H67D 110.2 . . ? C66 C67 C68 107.7(15) . . ? H67C C67 H67D 108.5 . . ? C68 C67 H67C 110.2 . . ? C68 C67 H67D 110.2 . . ? C67 C68 H68D 109.5 . . ? C67 C68 H68E 109.5 . . ? C67 C68 H68F 109.5 . . ? H68D C68 H68E 109.5 . . ? H68D C68 H68F 109.5 . . ? H68E C68 H68F 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 Zn1 N3 1.979(4) . ? Zn1 N3 1.979(4) 2_656 ? Zn1 N1 1.978(4) 2_656 ? Zn1 N1 1.978(4) . ? N2 C5 1.334(6) . ? N2 C4 1.328(6) . ? N3 C5 1.392(6) . ? N3 C8 1.331(5) . ? N1 C4 1.383(6) . ? N1 C1 1.330(5) . ? C5 C6 1.450(6) . ? C4 C3 1.442(6) . ? C6 C7 1.386(6) . ? C6 C39 1.482(7) . ? C33 C3 1.459(7) . ? C33 C34 1.391(7) . ? C33 C38 1.402(7) . ? C7 C8 1.432(7) . ? C7 C45 1.424(6) . ? C3 C2 1.397(6) . ? C39 C44 1.387(7) . ? C39 C40 1.392(7) . ? C8 C57 1.474(7) . ? C1 C9 1.473(7) . ? C1 C2 1.430(6) . ? C9 C14 1.382(7) . ? C9 C10 1.400(7) . ? C57 C62 1.389(7) . ? C57 C58 1.389(6) . ? C2 C21 1.421(6) . ? C34 H34 0.9500 . ? C34 C35 1.381(7) . ? C21 C22 1.200(6) . ? C44 H44 0.9500 . ? C44 C43 1.383(7) . ? C62 H62 0.9500 . ? C62 C61 1.374(7) . ? C58 H58 0.9500 . ? C58 C59 1.382(7) . ? C13 H13 0.9500 . ? C13 C14 1.382(7) . ? C13 C12 1.389(8) . ? C60 C61 1.385(7) . ? C60 C59 1.384(8) . ? C60 C63 1.520(7) . ? C45 C46 1.194(7) . ? C14 H14 0.9500 . ? C22 C23 1.450(7) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C64 C65 1.523(7) . ? C64 C63 1.507(8) . ? C61 H61 0.9500 . ? C12 C11 1.394(9) . ? C12 C15 1.511(8) . ? C40 H40 0.9500 . ? C40 C41 1.386(8) . ? C38 H38 0.9500 . ? C38 C37 1.374(8) . ? C43 H43 0.9500 . ? C43 C42 1.368(8) . ? C23 C32 1.344(8) . ? C23 C24 1.429(8) . ? C59 H59 0.9500 . ? C10 H10 0.9500 . ? C10 C11 1.379(8) . ? C46 C47 1.428(7) . ? C31 C26 1.421(9) . ? C31 C32 1.448(7) . ? C31 C30 1.382(9) . ? C41 H41 0.9500 . ? C41 C42 1.363(8) . ? C35 H35 0.9500 . ? C35 C36 1.381(8) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.525(8) . ? C16 C15 1.523(9) . ? C36 H36 0.9500 . ? C36 C37 1.363(9) . ? C42 H42 0.9500 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C65 C66 1.496(9) . ? C47 C48 1.324(8) . ? C47 C56 1.468(9) . ? C26 C25 1.392(9) . ? C26 C27 1.444(8) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C17 C18 1.503(9) . ? C11 H11 0.9500 . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C37 H37 0.9500 . ? C32 H32 0.9500 . ? C49 C48 1.464(8) . ? C49 C54 1.406(10) . ? C49 C50 1.342(10) . ? C24 H24 0.9500 . ? C24 C25 1.369(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C48 H48 0.9500 . ? C54 C55 1.399(9) . ? C54 C53 1.435(9) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.526(9) . ? C30 H30 0.9500 . ? C30 C29 1.355(9) . ? C25 H25 0.9500 . ? C56 H56 0.9500 . ? C56 C55 1.360(8) . ? C55 H55 0.9500 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.464(10) . ? C53 H53 0.9500 . ? C53 C52 1.391(11) . ? C27 H27 0.9500 . ? C27 C28 1.354(10) . ? C28 H28 0.9500 . ? C28 C29 1.380(10) . ? C50 H50 0.9500 . ? C50 C51 1.343(10) . ? C29 H29 0.9500 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C66 H66C 0.9900 . ? C66 H66D 0.9900 . ? C66 C67' 1.66(2) . ? C66 C67 1.458(18) . ? C52 H52 0.9500 . ? C52 C51 1.371(12) . ? C51 H51 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C68' H68A 0.9800 . ? C68' H68B 0.9800 . ? C68' H68C 0.9800 . ? C68' C67' 1.43(3) . ? C67' H67A 0.9900 . ? C67' H67B 0.9900 . ? C67 H67C 0.9900 . ? C67 H67D 0.9900 . ? C67 C68 1.50(3) . ? C68 H68D 0.9800 . ? C68 H68E 0.9800 . ? C68 H68F 0.9800 . ?