#------------------------------------------------------------------------------ #$Date: 2015-10-09 11:50:15 +0300 (Fri, 09 Oct 2015) $ #$Revision: 161364 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035951.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_7035951 loop_ _publ_author_name 'Hu, Qin-Qin' 'Zhu, Yi-Zhou' 'Zhang, Shao-Chun' 'Tong, Yu-Zhang' 'Zheng, Jian-Yu' _publ_section_title ; meso-2'-Linked porphyrin-BODIPY hybrids: synthesis and efficient excitation energy transfer. ; _journal_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15523 _journal_page_last 15530 _journal_paper_doi 10.1039/c5dt01184a _journal_volume 44 _journal_year 2015 _chemical_formula_sum 'C79.25 H74.25 B2 Cl0.75 F4 N8 Zn' _chemical_formula_weight 1328.29 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2015-07-20 deposited with the CCDC. 2015-07-23 downloaded from the CCDC. ; _cell_angle_alpha 112.246(5) _cell_angle_beta 103.109(3) _cell_angle_gamma 95.620(4) _cell_formula_units_Z 1 _cell_length_a 9.964(2) _cell_length_b 14.138(4) _cell_length_c 14.813(4) _cell_measurement_reflns_used 4604 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 1841.6(8) _computing_cell_refinement 'CrystalClear-SM Expert 2.1 b42' _computing_data_collection 'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)' _computing_data_reduction 'CrystalClear-SM Expert 2.1 b42' _computing_molecular_graphics 'CrystalStructure 4.1' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 113(2) _diffrn_detector_area_resol_mean 5.814 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'Rigaku XtaLAB P200' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_laue_measured_fraction_full 0.989 _diffrn_reflns_laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 23127 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.547 _diffrn_reflns_theta_min 3.102 _exptl_absorpt_coefficient_mu 0.418 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_correction_T_min 0.799 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.198 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 694 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.889 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 498 _refine_ls_number_reflns 8300 _refine_ls_number_restraints 83 _refine_ls_restrained_S_all 1.124 _refine_ls_R_factor_all 0.0764 _refine_ls_R_factor_gt 0.0646 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+2.0308P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1990 _refine_ls_wR_factor_ref 0.2072 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6888 _reflns_number_total 8300 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5dt01184a2.cif _cod_data_source_block p140726e1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to 'multi-scan' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius Adding full bibliography for 7035951.cif. ; _cod_database_code 7035951 _audit_block_doi 10.5517/cc1j9fmw _shelx_shelxl_version_number 2014/7 _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_min 0.921 _shelx_estimated_absorpt_t_max 0.952 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelx in P-1 CELL 0.71073 9.9640 14.1380 14.8130 112.246 103.109 95.620 ZERR 1 0.0020 0.0040 0.0040 0.005 0.003 0.004 LATT 1 SFAC C H B N F Cl Zn UNIT 79.25 74.25 2 8 4 0.75 1 L.S. 4 ACTA BOND $H FMAP 2 PLAN 5 CONF HTAB SIZE 0.20 0.18 0.12 ISOR 0.01 C37 C38 C39 C40 C41 C42 C43 ISOR 0.01 CL1 CL2 CL3 C44 SADI .01 CL1 CL2 CL1 CL3 CL2 CL3 DFIX 1.72 0.01 C44 CL1 C44 CL2 C44 CL3 DFIX 2.52 .01 C37 C39 C39 C41 C41 C43 C38 C40 C40 C42 DFIX 1.54 0.01 C37 C38 C38 C39 C39 C40 C40 C41 C41 C42 C42 C43 TEMP -160 WGHT 0.111900 2.030800 FVAR 0.52789 ZN1 7 0.000000 0.500000 0.000000 10.50000 0.02196 0.03102 = 0.02493 0.01320 0.00852 -0.00049 F1 5 0.859862 0.700602 0.009788 11.00000 0.03444 0.03275 = 0.07270 0.01907 0.02807 0.00808 F2 5 0.754155 0.765887 -0.099668 11.00000 0.04214 0.05815 = 0.03288 0.01107 0.01646 -0.01004 N1 4 0.181018 0.567875 0.116896 11.00000 0.02342 0.02972 = 0.02694 0.01393 0.00953 0.00074 N2 4 0.085944 0.560391 -0.083492 11.00000 0.02168 0.03105 = 0.02545 0.01283 0.00821 -0.00057 N3 4 0.659705 0.778320 0.039455 11.00000 0.02383 0.02728 = 0.03048 0.01010 0.01069 -0.00069 N4 4 0.889750 0.887188 0.070025 11.00000 0.02388 0.03227 = 0.03501 0.01584 0.01177 0.00169 B1 3 0.792402 0.778909 0.001102 11.00000 0.02763 0.03172 = 0.03569 0.01290 0.01411 0.00007 C1 1 0.334346 0.478496 0.625846 11.00000 0.05926 0.09051 = 0.03651 0.03648 0.01761 0.03101 AFIX 137 H1A 2 0.354194 0.409041 0.614634 11.00000 -1.50000 H1B 2 0.264835 0.492191 0.664146 11.00000 -1.50000 H1C 2 0.421340 0.531240 0.664561 11.00000 -1.50000 AFIX 0 C2 1 0.276807 0.483148 0.524424 11.00000 0.03611 0.05317 = 0.03168 0.02287 0.01088 0.00778 C3 1 0.182833 0.545353 0.512869 11.00000 0.04521 0.05417 = 0.02656 0.01585 0.01523 0.01429 AFIX 43 H3 2 0.151993 0.584733 0.569383 11.00000 -1.20000 AFIX 0 C4 1 0.131462 0.552264 0.420402 11.00000 0.04149 0.04470 = 0.03308 0.01737 0.01355 0.01468 AFIX 43 H4 2 0.067228 0.596582 0.414885 11.00000 -1.20000 AFIX 0 C5 1 0.173242 0.495241 0.336973 11.00000 0.02767 0.03346 = 0.02571 0.01442 0.00735 -0.00109 C6 1 0.265610 0.430874 0.346565 11.00000 0.04463 0.05628 = 0.03036 0.02115 0.01771 0.02102 AFIX 43 H6 2 0.294011 0.389850 0.289399 11.00000 -1.20000 AFIX 0 C7 1 0.317376 0.425784 0.439662 11.00000 0.05377 0.07070 = 0.04005 0.03287 0.02008 0.03328 AFIX 43 H7 2 0.382182 0.381887 0.445323 11.00000 -1.20000 AFIX 0 C8 1 0.118167 0.501015 0.236263 11.00000 0.02687 0.03230 = 0.02440 0.01302 0.00982 0.00390 C9 1 0.209087 0.558954 0.207839 11.00000 0.02664 0.02999 = 0.02554 0.01182 0.00976 0.00365 C10 1 0.347382 0.619209 0.271075 11.00000 0.02663 0.03444 = 0.02900 0.01371 0.00594 0.00047 AFIX 43 H10 2 0.391351 0.626727 0.338095 11.00000 -1.20000 AFIX 0 C11 1 0.402437 0.662685 0.217690 11.00000 0.02448 0.03065 = 0.02891 0.01175 0.00630 -0.00072 AFIX 43 H11 2 0.492645 0.706462 0.239718 11.00000 -1.20000 AFIX 0 C12 1 0.298721 0.630368 0.120528 11.00000 0.02156 0.02725 = 0.02961 0.01159 0.00816 0.00157 C13 1 0.317184 0.656060 0.041186 11.00000 0.02238 0.02429 = 0.03044 0.01129 0.01133 0.00172 C14 1 0.216634 0.622499 -0.053633 11.00000 0.02556 0.02714 = 0.02876 0.01296 0.01219 0.00184 C15 1 0.232874 0.653967 -0.133691 11.00000 0.02847 0.03151 = 0.03092 0.01510 0.01233 0.00169 AFIX 43 H15 2 0.313808 0.696216 -0.132830 11.00000 -1.20000 AFIX 0 C16 1 0.111034 0.611805 -0.209811 11.00000 0.03086 0.03101 = 0.02882 0.01529 0.01297 0.00262 AFIX 43 H16 2 0.089950 0.619346 -0.272273 11.00000 -1.20000 AFIX 0 C17 1 0.019134 0.553237 -0.178295 11.00000 0.02700 0.03169 = 0.02612 0.01402 0.01095 0.00252 C18 1 0.451261 0.725759 0.058194 11.00000 0.02350 0.03047 = 0.02936 0.01405 0.00946 0.00179 C19 1 0.495676 0.831206 0.123056 11.00000 0.02490 0.02847 = 0.03133 0.01315 0.01099 0.00146 C20 1 0.419548 0.893816 0.193715 11.00000 0.03169 0.03251 = 0.03873 0.00997 0.01619 0.00263 AFIX 137 H20A 2 0.330323 0.850160 0.184129 11.00000 -1.50000 H20B 2 0.400733 0.954011 0.178980 11.00000 -1.50000 H20C 2 0.477792 0.918230 0.264256 11.00000 -1.50000 AFIX 0 C21 1 0.627982 0.864078 0.110267 11.00000 0.02623 0.02768 = 0.03083 0.01268 0.01182 0.00344 C22 1 0.553926 0.695407 0.007574 11.00000 0.02489 0.02716 = 0.03099 0.01229 0.00920 0.00078 C23 1 0.554416 0.589771 -0.068523 11.00000 0.03187 0.03106 = 0.03875 0.00853 0.01604 0.00067 AFIX 137 H23A 2 0.567737 0.595058 -0.130121 11.00000 -1.50000 H23B 2 0.464473 0.542809 -0.085773 11.00000 -1.50000 H23C 2 0.631358 0.562128 -0.039610 11.00000 -1.50000 AFIX 0 C24 1 0.721859 0.961282 0.157272 11.00000 0.02853 0.02795 = 0.03030 0.01265 0.00856 0.00260 C25 1 0.677701 1.053364 0.225236 11.00000 0.03034 0.02548 = 0.04801 0.00913 0.01499 -0.00094 C26 1 0.718443 1.085276 0.329944 11.00000 0.05168 0.04069 = 0.04764 0.00272 0.01799 0.00193 AFIX 43 H26 2 0.776746 1.049325 0.359772 11.00000 -1.20000 AFIX 0 C27 1 0.673042 1.170703 0.391163 11.00000 0.08009 0.05371 = 0.06174 -0.01006 0.03369 0.00330 AFIX 43 H27 2 0.700844 1.193539 0.463021 11.00000 -1.20000 AFIX 0 C28 1 0.587611 1.221813 0.346833 11.00000 0.07698 0.03755 = 0.12001 0.00396 0.05793 0.01525 AFIX 43 H28 2 0.556835 1.279929 0.388607 11.00000 -1.20000 AFIX 0 C29 1 0.546860 1.189962 0.243901 11.00000 0.05313 0.03740 = 0.12172 0.03243 0.04165 0.01698 AFIX 43 H29 2 0.487391 1.225658 0.214563 11.00000 -1.20000 AFIX 0 C30 1 0.591570 1.105750 0.181570 11.00000 0.03917 0.03545 = 0.07534 0.02533 0.02357 0.00676 AFIX 43 H30 2 0.563695 1.084077 0.109858 11.00000 -1.20000 AFIX 0 C31 1 0.851864 0.972196 0.139285 11.00000 0.02837 0.02790 = 0.03398 0.01445 0.00795 0.00034 C32 1 0.968968 1.058912 0.181752 11.00000 0.02987 0.03153 = 0.04284 0.01773 0.00693 -0.00105 C33 1 0.982636 1.167024 0.258713 11.00000 0.03828 0.03221 = 0.05716 0.01280 0.01053 -0.00341 AFIX 137 H33A 2 0.986661 1.165591 0.324892 11.00000 -1.50000 H33B 2 0.901216 1.195320 0.237456 11.00000 -1.50000 H33C 2 1.069014 1.211209 0.264365 11.00000 -1.50000 AFIX 0 C34 1 1.072014 1.023090 0.136879 11.00000 0.02653 0.03978 = 0.04994 0.02367 0.01033 -0.00065 AFIX 43 H34 2 1.162356 1.062955 0.150237 11.00000 -1.20000 AFIX 0 C35 1 1.021078 0.917856 0.068157 11.00000 0.02535 0.03886 = 0.04087 0.02263 0.01036 0.00173 C36 1 1.093490 0.846792 0.002957 11.00000 0.02910 0.04736 = 0.04992 0.02337 0.01820 0.00628 AFIX 137 H36A 2 1.126766 0.799520 0.033221 11.00000 -1.50000 H36B 2 1.173885 0.887799 -0.002651 11.00000 -1.50000 H36C 2 1.027815 0.805954 -0.064914 11.00000 -1.50000 PART 1 AFIX 0 C37 1 1.218962 0.324865 0.776182 10.50000 0.01543 0.03956 = 0.04974 0.02974 0.01849 0.02424 AFIX 33 H37A 2 1.234589 0.400981 0.811689 10.50000 -1.50000 H37B 2 1.265746 0.296487 0.823023 10.50000 -1.50000 H37C 2 1.257780 0.306663 0.718039 10.50000 -1.50000 AFIX 0 C38 1 1.060941 0.278759 0.738398 10.50000 0.03258 0.03314 = 0.09123 0.00813 0.00566 0.01293 AFIX 23 H38A 2 1.022627 0.299459 0.797609 10.50000 -1.20000 H38B 2 1.014675 0.309617 0.692811 10.50000 -1.20000 AFIX 0 C39 1 1.023822 0.164083 0.683416 10.50000 0.02984 0.02822 = 0.04229 0.02125 0.00885 0.00428 AFIX 23 H39A 2 1.079518 0.134599 0.726751 10.50000 -1.20000 H39B 2 1.055325 0.145065 0.621208 10.50000 -1.20000 AFIX 0 C40 1 0.873232 0.110696 0.652144 10.50000 0.03016 0.04222 = 0.08078 -0.00072 0.01685 0.00280 AFIX 23 H40A 2 0.815572 0.144424 0.614387 10.50000 -1.20000 H40B 2 0.843983 0.122736 0.714509 10.50000 -1.20000 AFIX 0 C41 1 0.839258 -0.004529 0.587616 10.50000 0.04921 0.04090 = 0.04188 0.02026 0.00021 -0.01377 AFIX 23 H41A 2 0.894564 -0.038770 0.626013 10.50000 -1.20000 H41B 2 0.870451 -0.016999 0.525934 10.50000 -1.20000 AFIX 0 C42 1 0.686497 -0.056036 0.554827 10.50000 0.05942 0.06282 = 0.07939 -0.01817 0.02889 -0.02351 AFIX 23 H42A 2 0.631170 -0.024830 0.513102 10.50000 -1.20000 H42B 2 0.653515 -0.041338 0.616071 10.50000 -1.20000 AFIX 0 C43 1 0.658000 -0.173578 0.493836 10.50000 0.06607 0.07286 = 0.06539 -0.00398 0.01940 -0.03777 AFIX 33 H43A 2 0.557054 -0.202169 0.474937 10.50000 -1.50000 H43B 2 0.688108 -0.188892 0.432101 10.50000 -1.50000 H43C 2 0.710474 -0.205416 0.535168 10.50000 -1.50000 PART 2 AFIX 0 CL1 6 0.905255 0.219872 0.720911 10.12500 0.07047 0.07115 = 0.10266 0.00589 0.03714 0.02803 CL2 6 1.113846 0.122742 0.631396 10.12500 0.17931 0.11608 = 0.09851 0.04968 0.08372 0.11077 CL3 6 1.186399 0.340398 0.774464 10.12500 0.03574 0.04765 = 0.09013 0.04913 0.03848 0.03839 C44 1 1.080019 0.219333 0.731640 10.12500 0.05774 0.05626 = 0.04285 0.03788 0.01930 0.01472 AFIX 13 H44A 2 1.110639 0.198279 0.789177 10.12500 -1.20000 PART 0 AFIX 0 HKLF 4 REM shelx in P-1 REM R1 = 0.0646 for 6888 Fo > 4sig(Fo) and 0.0764 for all 8300 data REM 498 parameters refined using 83 restraints END WGHT 0.1118 2.0297 REM Instructions for potential hydrogen bonds HTAB C36 F2 REM Highest difference peak 0.889, deepest hole -0.310, 1-sigma level 0.103 Q1 1 0.7372 -0.0683 0.6364 11.00000 0.05 0.82 Q2 1 1.0805 0.2751 0.6988 11.00000 0.05 0.76 Q3 1 0.7059 -0.0599 0.5155 11.00000 0.05 0.73 Q4 1 0.8838 0.1044 0.6030 11.00000 0.05 0.70 Q5 1 0.6604 -0.1268 0.6061 11.00000 0.05 0.69 ; _shelx_res_checksum 34188 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 Zn1 Zn 0.0000 0.5000 0.0000 0.02557(16) Uani 1 2 d S . P . . F1 F 0.8599(2) 0.70060(15) 0.00979(18) 0.0451(5) Uani 1 1 d . . . . . F2 F 0.7542(2) 0.76589(18) -0.09967(15) 0.0473(5) Uani 1 1 d . . . . . N1 N 0.1810(2) 0.56787(19) 0.11690(18) 0.0259(5) Uani 1 1 d . . . . . N2 N 0.0859(2) 0.56039(19) -0.08349(18) 0.0259(5) Uani 1 1 d . . . . . N3 N 0.6597(3) 0.77832(19) 0.03946(19) 0.0277(5) Uani 1 1 d . . . . . N4 N 0.8897(3) 0.8872(2) 0.0700(2) 0.0295(5) Uani 1 1 d . . . . . B1 B 0.7924(4) 0.7789(3) 0.0011(3) 0.0316(7) Uani 1 1 d . . . . . C1 C 0.3343(5) 0.4785(4) 0.6258(3) 0.0570(11) Uani 1 1 d . . . . . H1A H 0.3542 0.4090 0.6146 0.085 Uiso 1 1 calc R U . . . H1B H 0.2648 0.4922 0.6641 0.085 Uiso 1 1 calc R U . . . H1C H 0.4213 0.5312 0.6646 0.085 Uiso 1 1 calc R U . . . C2 C 0.2768(4) 0.4831(3) 0.5244(2) 0.0385(7) Uani 1 1 d . . . . . C3 C 0.1828(4) 0.5454(3) 0.5129(2) 0.0410(8) Uani 1 1 d . . . . . H3 H 0.1520 0.5847 0.5694 0.049 Uiso 1 1 calc R U . . . C4 C 0.1315(4) 0.5523(3) 0.4204(2) 0.0384(7) Uani 1 1 d . . . . . H4 H 0.0672 0.5966 0.4149 0.046 Uiso 1 1 calc R U . . . C5 C 0.1732(3) 0.4952(2) 0.3370(2) 0.0289(6) Uani 1 1 d . . . . . C6 C 0.2656(4) 0.4309(3) 0.3466(3) 0.0407(8) Uani 1 1 d . . . . . H6 H 0.2940 0.3899 0.2894 0.049 Uiso 1 1 calc R U . . . C7 C 0.3174(4) 0.4258(3) 0.4397(3) 0.0490(9) Uani 1 1 d . . . . . H7 H 0.3822 0.3819 0.4453 0.059 Uiso 1 1 calc R U . . . C8 C 0.1182(3) 0.5010(2) 0.2363(2) 0.0272(6) Uani 1 1 d . . . . . C9 C 0.2091(3) 0.5590(2) 0.2078(2) 0.0270(6) Uani 1 1 d . . . . . C10 C 0.3474(3) 0.6192(2) 0.2711(2) 0.0306(6) Uani 1 1 d . . . . . H10 H 0.3914 0.6267 0.3381 0.037 Uiso 1 1 calc R U . . . C11 C 0.4024(3) 0.6627(2) 0.2177(2) 0.0289(6) Uani 1 1 d . . . . . H11 H 0.4926 0.7065 0.2397 0.035 Uiso 1 1 calc R U . . . C12 C 0.2987(3) 0.6304(2) 0.1205(2) 0.0263(6) Uani 1 1 d . . . . . C13 C 0.3172(3) 0.6561(2) 0.0412(2) 0.0253(5) Uani 1 1 d . . . . . C14 C 0.2166(3) 0.6225(2) -0.0536(2) 0.0262(6) Uani 1 1 d . . . . . C15 C 0.2329(3) 0.6540(2) -0.1337(2) 0.0293(6) Uani 1 1 d . . . . . H15 H 0.3138 0.6962 -0.1328 0.035 Uiso 1 1 calc R U . . . C16 C 0.1110(3) 0.6118(2) -0.2098(2) 0.0288(6) Uani 1 1 d . . . . . H16 H 0.0899 0.6193 -0.2723 0.035 Uiso 1 1 calc R U . . . C17 C 0.0191(3) 0.5532(2) -0.1783(2) 0.0273(6) Uani 1 1 d . . . . . C18 C 0.4513(3) 0.7258(2) 0.0582(2) 0.0272(6) Uani 1 1 d . . . . . C19 C 0.4957(3) 0.8312(2) 0.1231(2) 0.0278(6) Uani 1 1 d . . . . . C20 C 0.4195(3) 0.8938(3) 0.1937(3) 0.0350(7) Uani 1 1 d . . . . . H20A H 0.3303 0.8502 0.1841 0.053 Uiso 1 1 calc R U . . . H20B H 0.4007 0.9540 0.1790 0.053 Uiso 1 1 calc R U . . . H20C H 0.4778 0.9182 0.2643 0.053 Uiso 1 1 calc R U . . . C21 C 0.6280(3) 0.8641(2) 0.1103(2) 0.0276(6) Uani 1 1 d . . . . . C22 C 0.5539(3) 0.6954(2) 0.0076(2) 0.0277(6) Uani 1 1 d . . . . . C23 C 0.5544(3) 0.5898(2) -0.0685(3) 0.0351(7) Uani 1 1 d . . . . . H23A H 0.5677 0.5951 -0.1301 0.053 Uiso 1 1 calc R U . . . H23B H 0.4645 0.5428 -0.0858 0.053 Uiso 1 1 calc R U . . . H23C H 0.6314 0.5621 -0.0396 0.053 Uiso 1 1 calc R U . . . C24 C 0.7219(3) 0.9613(2) 0.1573(2) 0.0289(6) Uani 1 1 d . . . . . C25 C 0.6777(3) 1.0534(2) 0.2252(3) 0.0363(7) Uani 1 1 d . . . . . C26 C 0.7184(4) 1.0853(3) 0.3299(3) 0.0514(9) Uani 1 1 d . . . . . H26 H 0.7767 1.0493 0.3598 0.062 Uiso 1 1 calc R U . . . C27 C 0.6730(6) 1.1707(4) 0.3912(4) 0.0742(15) Uani 1 1 d . . . . . H27 H 0.7008 1.1935 0.4630 0.089 Uiso 1 1 calc R U . . . C28 C 0.5876(6) 1.2218(4) 0.3468(5) 0.0816(18) Uani 1 1 d . . . . . H28 H 0.5568 1.2799 0.3886 0.098 Uiso 1 1 calc R U . . . C29 C 0.5469(5) 1.1900(3) 0.2439(5) 0.0673(14) Uani 1 1 d . . . . . H29 H 0.4874 1.2257 0.2146 0.081 Uiso 1 1 calc R U . . . C30 C 0.5916(4) 1.1057(3) 0.1816(4) 0.0480(9) Uani 1 1 d . . . . . H30 H 0.5637 1.0841 0.1099 0.058 Uiso 1 1 calc R U . . . C31 C 0.8519(3) 0.9722(2) 0.1393(2) 0.0301(6) Uani 1 1 d . . . . . C32 C 0.9690(3) 1.0589(2) 0.1818(3) 0.0352(7) Uani 1 1 d . . . . . C33 C 0.9826(4) 1.1670(3) 0.2587(3) 0.0457(8) Uani 1 1 d . . . . . H33A H 0.9867 1.1656 0.3249 0.069 Uiso 1 1 calc R U . . . H33B H 0.9012 1.1953 0.2375 0.069 Uiso 1 1 calc R U . . . H33C H 1.0690 1.2112 0.2644 0.069 Uiso 1 1 calc R U . . . C34 C 1.0720(3) 1.0231(3) 0.1369(3) 0.0378(7) Uani 1 1 d . . . . . H34 H 1.1624 1.0630 0.1502 0.045 Uiso 1 1 calc R U . . . C35 C 1.0211(3) 0.9179(3) 0.0682(3) 0.0333(6) Uani 1 1 d . . . . . C36 C 1.0935(4) 0.8468(3) 0.0030(3) 0.0400(7) Uani 1 1 d . . . . . H36A H 1.1268 0.7995 0.0332 0.060 Uiso 1 1 calc R U . . . H36B H 1.1739 0.8878 -0.0027 0.060 Uiso 1 1 calc R U . . . H36C H 1.0278 0.8060 -0.0649 0.060 Uiso 1 1 calc R U . . . C37 C 1.2190(7) 0.3249(6) 0.7762(9) 0.0283(19) Uani 0.5 1 d D U P A 1 H37A H 1.2346 0.4010 0.8117 0.042 Uiso 0.5 1 calc R U P A 1 H37B H 1.2657 0.2965 0.8230 0.042 Uiso 0.5 1 calc R U P A 1 H37C H 1.2578 0.3067 0.7180 0.042 Uiso 0.5 1 calc R U P A 1 C38 C 1.0609(7) 0.2788(5) 0.7384(8) 0.060(2) Uani 0.5 1 d D U P A 1 H38A H 1.0226 0.2995 0.7976 0.071 Uiso 0.5 1 calc R U P A 1 H38B H 1.0147 0.3096 0.6928 0.071 Uiso 0.5 1 calc R U P A 1 C39 C 1.0238(6) 0.1641(4) 0.6834(5) 0.0317(12) Uani 0.5 1 d D U P A 1 H39A H 1.0795 0.1346 0.7268 0.038 Uiso 0.5 1 calc R U P A 1 H39B H 1.0553 0.1451 0.6212 0.038 Uiso 0.5 1 calc R U P A 1 C40 C 0.8732(6) 0.1107(5) 0.6521(8) 0.059(2) Uani 0.5 1 d D U P A 1 H40A H 0.8156 0.1444 0.6144 0.071 Uiso 0.5 1 calc R U P A 1 H40B H 0.8440 0.1227 0.7145 0.071 Uiso 0.5 1 calc R U P A 1 C41 C 0.8393(7) -0.0045(5) 0.5876(5) 0.0470(17) Uani 0.5 1 d D U P A 1 H41A H 0.8946 -0.0388 0.6260 0.056 Uiso 0.5 1 calc R U P A 1 H41B H 0.8705 -0.0170 0.5259 0.056 Uiso 0.5 1 calc R U P A 1 C42 C 0.6865(9) -0.0560(6) 0.5548(9) 0.083(3) Uani 0.5 1 d D U P A 1 H42A H 0.6312 -0.0248 0.5131 0.100 Uiso 0.5 1 calc R U P A 1 H42B H 0.6535 -0.0413 0.6161 0.100 Uiso 0.5 1 calc R U P A 1 C43 C 0.6580(11) -0.1736(6) 0.4938(8) 0.082(3) Uani 0.5 1 d D U P A 1 H43A H 0.5571 -0.2022 0.4749 0.123 Uiso 0.5 1 calc R U P A 1 H43B H 0.6881 -0.1889 0.4321 0.123 Uiso 0.5 1 calc R U P A 1 H43C H 0.7105 -0.2054 0.5352 0.123 Uiso 0.5 1 calc R U P A 1 Cl1 Cl 0.9053(10) 0.2199(8) 0.7209(10) 0.088(3) Uani 0.125 1 d D U P B 2 Cl2 Cl 1.1138(14) 0.1227(9) 0.6314(10) 0.116(5) Uani 0.125 1 d D U P B 2 Cl3 Cl 1.1864(10) 0.3404(8) 0.7745(12) 0.045(3) Uani 0.125 1 d D U P B 2 C44 C 1.0800(13) 0.2193(10) 0.7316(14) 0.046(7) Uani 0.125 1 d D U P B 2 H44A H 1.1106 0.1983 0.7892 0.055 Uiso 0.125 1 calc R U P B 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 0.0220(2) 0.0310(3) 0.0249(2) 0.01320(19) 0.00852(18) -0.00049(18) F1 0.0344(10) 0.0327(10) 0.0727(14) 0.0191(10) 0.0281(10) 0.0081(8) F2 0.0421(11) 0.0581(13) 0.0329(10) 0.0111(9) 0.0165(9) -0.0100(10) N1 0.0234(11) 0.0297(12) 0.0269(11) 0.0139(10) 0.0095(9) 0.0007(9) N2 0.0217(11) 0.0310(12) 0.0255(11) 0.0128(10) 0.0082(9) -0.0006(9) N3 0.0238(12) 0.0273(12) 0.0305(12) 0.0101(10) 0.0107(10) -0.0007(9) N4 0.0239(12) 0.0323(13) 0.0350(13) 0.0158(11) 0.0118(10) 0.0017(10) B1 0.0276(16) 0.0317(17) 0.0357(17) 0.0129(14) 0.0141(14) 0.0001(13) C1 0.059(2) 0.091(3) 0.0365(19) 0.036(2) 0.0176(18) 0.031(2) C2 0.0361(17) 0.053(2) 0.0317(16) 0.0229(15) 0.0109(13) 0.0078(15) C3 0.0452(19) 0.054(2) 0.0266(15) 0.0158(14) 0.0152(14) 0.0143(16) C4 0.0415(18) 0.0447(18) 0.0331(16) 0.0174(14) 0.0136(14) 0.0147(15) C5 0.0277(14) 0.0335(15) 0.0257(13) 0.0144(12) 0.0074(11) -0.0011(12) C6 0.0446(19) 0.056(2) 0.0304(15) 0.0211(15) 0.0177(14) 0.0210(16) C7 0.054(2) 0.071(3) 0.0401(19) 0.0329(19) 0.0201(17) 0.033(2) C8 0.0269(14) 0.0323(14) 0.0244(13) 0.0130(11) 0.0098(11) 0.0039(11) C9 0.0266(14) 0.0300(14) 0.0255(13) 0.0118(11) 0.0098(11) 0.0037(11) C10 0.0266(14) 0.0344(15) 0.0290(14) 0.0137(12) 0.0059(11) 0.0005(12) C11 0.0245(14) 0.0307(14) 0.0289(14) 0.0117(12) 0.0063(11) -0.0007(11) C12 0.0216(13) 0.0273(13) 0.0296(14) 0.0116(11) 0.0082(11) 0.0016(11) C13 0.0224(13) 0.0243(13) 0.0304(14) 0.0113(11) 0.0113(11) 0.0017(10) C14 0.0256(14) 0.0271(13) 0.0288(14) 0.0130(11) 0.0122(11) 0.0018(11) C15 0.0285(14) 0.0315(15) 0.0309(14) 0.0151(12) 0.0123(12) 0.0017(12) C16 0.0309(15) 0.0310(14) 0.0288(14) 0.0153(12) 0.0130(12) 0.0026(12) C17 0.0270(14) 0.0317(14) 0.0261(13) 0.0140(11) 0.0109(11) 0.0025(11) C18 0.0235(13) 0.0305(14) 0.0294(14) 0.0140(12) 0.0095(11) 0.0018(11) C19 0.0249(14) 0.0285(14) 0.0313(14) 0.0132(12) 0.0110(11) 0.0015(11) C20 0.0317(16) 0.0325(15) 0.0387(16) 0.0100(13) 0.0162(13) 0.0026(12) C21 0.0262(14) 0.0277(14) 0.0308(14) 0.0127(12) 0.0118(11) 0.0034(11) C22 0.0249(14) 0.0272(14) 0.0310(14) 0.0123(12) 0.0092(11) 0.0008(11) C23 0.0319(16) 0.0311(15) 0.0388(16) 0.0085(13) 0.0160(13) 0.0007(12) C24 0.0285(14) 0.0279(14) 0.0303(14) 0.0126(12) 0.0086(12) 0.0026(11) C25 0.0303(15) 0.0255(14) 0.0480(19) 0.0091(13) 0.0150(14) -0.0009(12) C26 0.052(2) 0.0407(19) 0.048(2) 0.0027(16) 0.0180(18) 0.0019(17) C27 0.080(3) 0.054(3) 0.062(3) -0.010(2) 0.034(3) 0.003(2) C28 0.077(3) 0.038(2) 0.120(5) 0.004(3) 0.058(4) 0.015(2) C29 0.053(3) 0.037(2) 0.122(5) 0.032(3) 0.042(3) 0.0170(19) C30 0.0392(19) 0.0354(18) 0.075(3) 0.0253(18) 0.0236(18) 0.0068(15) C31 0.0284(14) 0.0279(14) 0.0340(15) 0.0145(12) 0.0080(12) 0.0003(12) C32 0.0299(15) 0.0315(15) 0.0428(17) 0.0177(14) 0.0069(13) -0.0011(12) C33 0.0383(18) 0.0322(17) 0.057(2) 0.0128(16) 0.0105(16) -0.0034(14) C34 0.0265(15) 0.0398(17) 0.0499(19) 0.0237(15) 0.0103(14) -0.0007(13) C35 0.0253(14) 0.0389(16) 0.0409(16) 0.0226(14) 0.0104(12) 0.0017(12) C36 0.0291(16) 0.0474(19) 0.0499(19) 0.0234(16) 0.0182(14) 0.0063(14) C37 0.015(3) 0.040(4) 0.050(4) 0.030(4) 0.018(3) 0.024(3) C38 0.033(4) 0.033(4) 0.091(6) 0.008(4) 0.006(4) 0.013(3) C39 0.030(3) 0.028(3) 0.042(3) 0.021(3) 0.009(2) 0.004(2) C40 0.030(3) 0.042(4) 0.081(5) -0.001(4) 0.017(3) 0.003(3) C41 0.049(4) 0.041(4) 0.042(3) 0.020(3) 0.000(3) -0.014(3) C42 0.059(5) 0.063(5) 0.079(6) -0.018(4) 0.029(5) -0.024(4) C43 0.066(6) 0.073(6) 0.065(6) -0.004(5) 0.019(5) -0.038(5) Cl1 0.070(6) 0.071(6) 0.103(8) 0.006(5) 0.037(6) 0.028(5) Cl2 0.179(12) 0.116(9) 0.099(8) 0.050(7) 0.084(8) 0.111(9) Cl3 0.036(5) 0.048(4) 0.090(6) 0.049(4) 0.038(5) 0.038(4) C44 0.058(11) 0.056(11) 0.043(10) 0.038(8) 0.019(8) 0.015(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 N2 Zn1 N2 180.0 2_565 . N2 Zn1 N1 89.31(10) 2_565 2_565 N2 Zn1 N1 90.69(10) . 2_565 N2 Zn1 N1 90.70(10) 2_565 . N2 Zn1 N1 89.30(10) . . N1 Zn1 N1 180.0 2_565 . C9 N1 C12 106.4(2) . . C9 N1 Zn1 126.10(19) . . C12 N1 Zn1 127.54(19) . . C17 N2 C14 106.7(2) . . C17 N2 Zn1 125.98(19) . . C14 N2 Zn1 127.12(19) . . C22 N3 C21 108.5(2) . . C22 N3 B1 125.8(3) . . C21 N3 B1 125.6(2) . . C35 N4 C31 108.6(3) . . C35 N4 B1 125.7(3) . . C31 N4 B1 125.6(2) . . F1 B1 F2 109.9(3) . . F1 B1 N4 110.1(3) . . F2 B1 N4 110.3(3) . . F1 B1 N3 110.7(3) . . F2 B1 N3 109.8(3) . . N4 B1 N3 105.9(2) . . C2 C1 H1A 109.5 . . C2 C1 H1B 109.5 . . H1A C1 H1B 109.5 . . C2 C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . C3 C2 C7 117.3(3) . . C3 C2 C1 121.1(3) . . C7 C2 C1 121.6(3) . . C2 C3 C4 121.7(3) . . C2 C3 H3 119.1 . . C4 C3 H3 119.1 . . C5 C4 C3 120.4(3) . . C5 C4 H4 119.8 . . C3 C4 H4 119.8 . . C4 C5 C6 118.8(3) . . C4 C5 C8 121.2(3) . . C6 C5 C8 120.0(3) . . C5 C6 C7 120.2(3) . . C5 C6 H6 119.9 . . C7 C6 H6 119.9 . . C2 C7 C6 121.7(3) . . C2 C7 H7 119.2 . . C6 C7 H7 119.2 . . C9 C8 C17 125.5(3) . 2_565 C9 C8 C5 117.3(3) . . C17 C8 C5 117.2(2) 2_565 . N1 C9 C8 125.7(3) . . N1 C9 C10 109.6(2) . . C8 C9 C10 124.7(3) . . C11 C10 C9 107.3(3) . . C11 C10 H10 126.3 . . C9 C10 H10 126.3 . . C10 C11 C12 107.1(3) . . C10 C11 H11 126.5 . . C12 C11 H11 126.5 . . N1 C12 C13 125.3(3) . . N1 C12 C11 109.6(2) . . C13 C12 C11 125.1(3) . . C12 C13 C14 124.6(3) . . C12 C13 C18 118.4(3) . . C14 C13 C18 117.0(2) . . N2 C14 C13 126.1(3) . . N2 C14 C15 109.4(2) . . C13 C14 C15 124.4(3) . . C16 C15 C14 107.1(3) . . C16 C15 H15 126.5 . . C14 C15 H15 126.5 . . C15 C16 C17 107.1(3) . . C15 C16 H16 126.5 . . C17 C16 H16 126.5 . . N2 C17 C8 125.9(3) . 2_565 N2 C17 C16 109.8(2) . . C8 C17 C16 124.4(3) 2_565 . C19 C18 C22 108.0(3) . . C19 C18 C13 127.0(3) . . C22 C18 C13 124.9(3) . . C18 C19 C21 106.1(3) . . C18 C19 C20 125.5(3) . . C21 C19 C20 128.4(3) . . C19 C20 H20A 109.5 . . C19 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C19 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . N3 C21 C24 120.6(3) . . N3 C21 C19 108.1(2) . . C24 C21 C19 131.3(3) . . N3 C22 C18 109.3(3) . . N3 C22 C23 122.7(3) . . C18 C22 C23 128.0(3) . . C22 C23 H23A 109.5 . . C22 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C22 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C31 C24 C21 120.9(3) . . C31 C24 C25 120.4(3) . . C21 C24 C25 118.7(3) . . C26 C25 C30 120.2(3) . . C26 C25 C24 121.0(3) . . C30 C25 C24 118.8(3) . . C25 C26 C27 119.4(5) . . C25 C26 H26 120.3 . . C27 C26 H26 120.3 . . C28 C27 C26 119.7(5) . . C28 C27 H27 120.1 . . C26 C27 H27 120.1 . . C29 C28 C27 120.8(4) . . C29 C28 H28 119.6 . . C27 C28 H28 119.6 . . C28 C29 C30 120.5(5) . . C28 C29 H29 119.8 . . C30 C29 H29 119.8 . . C29 C30 C25 119.3(5) . . C29 C30 H30 120.3 . . C25 C30 H30 120.3 . . C24 C31 N4 120.5(3) . . C24 C31 C32 132.0(3) . . N4 C31 C32 107.5(3) . . C34 C32 C31 106.2(3) . . C34 C32 C33 125.0(3) . . C31 C32 C33 128.9(3) . . C32 C33 H33A 109.5 . . C32 C33 H33B 109.5 . . H33A C33 H33B 109.5 . . C32 C33 H33C 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . C32 C34 C35 108.7(3) . . C32 C34 H34 125.6 . . C35 C34 H34 125.6 . . N4 C35 C34 109.0(3) . . N4 C35 C36 122.6(3) . . C34 C35 C36 128.4(3) . . C35 C36 H36A 109.5 . . C35 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . C35 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . C38 C37 H37A 109.5 . . C38 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C38 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C39 C38 C37 114.6(6) . . C39 C38 H38A 108.6 . . C37 C38 H38A 108.6 . . C39 C38 H38B 108.6 . . C37 C38 H38B 108.6 . . H38A C38 H38B 107.6 . . C38 C39 C40 118.7(5) . . C38 C39 H39A 107.6 . . C40 C39 H39A 107.6 . . C38 C39 H39B 107.6 . . C40 C39 H39B 107.6 . . H39A C39 H39B 107.1 . . C39 C40 C41 116.4(5) . . C39 C40 H40A 108.2 . . C41 C40 H40A 108.2 . . C39 C40 H40B 108.2 . . C41 C40 H40B 108.2 . . H40A C40 H40B 107.3 . . C40 C41 C42 115.4(6) . . C40 C41 H41A 108.4 . . C42 C41 H41A 108.4 . . C40 C41 H41B 108.4 . . C42 C41 H41B 108.4 . . H41A C41 H41B 107.5 . . C41 C42 C43 113.6(7) . . C41 C42 H42A 108.8 . . C43 C42 H42A 108.8 . . C41 C42 H42B 108.8 . . C43 C42 H42B 108.8 . . H42A C42 H42B 107.7 . . C42 C43 H43A 109.5 . . C42 C43 H43B 109.5 . . H43A C43 H43B 109.5 . . C42 C43 H43C 109.5 . . H43A C43 H43C 109.5 . . H43B C43 H43C 109.5 . . Cl1 C44 Cl2 115.0(8) . . Cl1 C44 Cl3 115.1(8) . . Cl2 C44 Cl3 114.6(8) . . Cl1 C44 H44A 103.3 . . Cl2 C44 H44A 103.3 . . Cl3 C44 H44A 103.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 N2 2.032(2) 2_565 Zn1 N2 2.032(2) . Zn1 N1 2.039(2) 2_565 Zn1 N1 2.039(2) . F1 B1 1.381(4) . F2 B1 1.388(4) . N1 C9 1.369(4) . N1 C12 1.375(4) . N2 C17 1.371(4) . N2 C14 1.372(4) . N3 C22 1.349(4) . N3 C21 1.390(4) . N3 B1 1.553(4) . N4 C35 1.347(4) . N4 C31 1.404(4) . N4 B1 1.550(4) . C1 C2 1.510(5) . C1 H1A 0.9800 . C1 H1B 0.9800 . C1 H1C 0.9800 . C2 C3 1.372(5) . C2 C7 1.386(5) . C3 C4 1.393(5) . C3 H3 0.9500 . C4 C5 1.377(4) . C4 H4 0.9500 . C5 C6 1.378(5) . C5 C8 1.504(4) . C6 C7 1.390(5) . C6 H6 0.9500 . C7 H7 0.9500 . C8 C9 1.399(4) . C8 C17 1.400(4) 2_565 C9 C10 1.443(4) . C10 C11 1.343(4) . C10 H10 0.9500 . C11 C12 1.443(4) . C11 H11 0.9500 . C12 C13 1.398(4) . C13 C14 1.402(4) . C13 C18 1.490(4) . C14 C15 1.450(4) . C15 C16 1.352(4) . C15 H15 0.9500 . C16 C17 1.442(4) . C16 H16 0.9500 . C17 C8 1.400(4) 2_565 C18 C19 1.391(4) . C18 C22 1.408(4) . C19 C21 1.432(4) . C19 C20 1.498(4) . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C21 C24 1.406(4) . C22 C23 1.493(4) . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C24 C31 1.386(4) . C24 C25 1.491(4) . C25 C26 1.387(5) . C25 C30 1.392(5) . C26 C27 1.396(6) . C26 H26 0.9500 . C27 C28 1.380(9) . C27 H27 0.9500 . C28 C29 1.362(9) . C28 H28 0.9500 . C29 C30 1.388(6) . C29 H29 0.9500 . C30 H30 0.9500 . C31 C32 1.436(4) . C32 C34 1.382(5) . C32 C33 1.491(5) . C33 H33A 0.9800 . C33 H33B 0.9800 . C33 H33C 0.9800 . C34 C35 1.407(5) . C34 H34 0.9500 . C35 C36 1.479(5) . C36 H36A 0.9800 . C36 H36B 0.9800 . C36 H36C 0.9800 . C37 C38 1.530(7) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 C39 1.475(6) . C38 H38A 0.9900 . C38 H38B 0.9900 . C39 C40 1.495(6) . C39 H39A 0.9900 . C39 H39B 0.9900 . C40 C41 1.499(7) . C40 H40A 0.9900 . C40 H40B 0.9900 . C41 C42 1.504(7) . C41 H41A 0.9900 . C41 H41B 0.9900 . C42 C43 1.521(8) . C42 H42A 0.9900 . C42 H42B 0.9900 . C43 H43A 0.9800 . C43 H43B 0.9800 . C43 H43C 0.9800 . Cl1 C44 1.713(10) . Cl2 C44 1.722(10) . Cl3 C44 1.724(10) . C44 H44A 1.0000 . 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_4 C35 N4 B1 F1 54.9(4) . . C31 N4 B1 F1 -130.3(3) . . C35 N4 B1 F2 -66.6(4) . . C31 N4 B1 F2 108.2(3) . . C35 N4 B1 N3 174.6(3) . . C31 N4 B1 N3 -10.5(4) . . C22 N3 B1 F1 -53.6(4) . . C21 N3 B1 F1 128.5(3) . . C22 N3 B1 F2 67.9(4) . . C21 N3 B1 F2 -110.1(3) . . C22 N3 B1 N4 -173.0(3) . . C21 N3 B1 N4 9.1(4) . . C7 C2 C3 C4 -1.0(6) . . C1 C2 C3 C4 178.5(4) . . C2 C3 C4 C5 0.7(6) . . C3 C4 C5 C6 0.5(5) . . C3 C4 C5 C8 179.5(3) . . C4 C5 C6 C7 -1.3(6) . . C8 C5 C6 C7 179.6(3) . . C3 C2 C7 C6 0.1(6) . . C1 C2 C7 C6 -179.3(4) . . C5 C6 C7 C2 1.0(6) . . C4 C5 C8 C9 104.5(4) . . C6 C5 C8 C9 -76.5(4) . . C4 C5 C8 C17 -76.3(4) . 2_565 C6 C5 C8 C17 102.7(4) . 2_565 C12 N1 C9 C8 -179.2(3) . . Zn1 N1 C9 C8 0.3(4) . . C12 N1 C9 C10 1.1(3) . . Zn1 N1 C9 C10 -179.35(19) . . C17 C8 C9 N1 -3.3(5) 2_565 . C5 C8 C9 N1 175.8(3) . . C17 C8 C9 C10 176.3(3) 2_565 . C5 C8 C9 C10 -4.6(4) . . N1 C9 C10 C11 -0.9(3) . . C8 C9 C10 C11 179.5(3) . . C9 C10 C11 C12 0.2(3) . . C9 N1 C12 C13 177.2(3) . . Zn1 N1 C12 C13 -2.4(4) . . C9 N1 C12 C11 -1.0(3) . . Zn1 N1 C12 C11 179.50(19) . . C10 C11 C12 N1 0.4(3) . . C10 C11 C12 C13 -177.7(3) . . N1 C12 C13 C14 0.9(5) . . C11 C12 C13 C14 178.7(3) . . N1 C12 C13 C18 179.5(3) . . C11 C12 C13 C18 -2.7(4) . . C17 N2 C14 C13 175.7(3) . . Zn1 N2 C14 C13 0.3(4) . . C17 N2 C14 C15 -1.0(3) . . Zn1 N2 C14 C15 -176.32(19) . . C12 C13 C14 N2 0.2(5) . . C18 C13 C14 N2 -178.4(3) . . C12 C13 C14 C15 176.4(3) . . C18 C13 C14 C15 -2.2(4) . . N2 C14 C15 C16 1.0(3) . . C13 C14 C15 C16 -175.8(3) . . C14 C15 C16 C17 -0.6(3) . . C14 N2 C17 C8 -178.5(3) . 2_565 Zn1 N2 C17 C8 -3.1(4) . 2_565 C14 N2 C17 C16 0.6(3) . . Zn1 N2 C17 C16 176.03(19) . . C15 C16 C17 N2 0.0(3) . . C15 C16 C17 C8 179.1(3) . 2_565 C12 C13 C18 C19 -68.7(4) . . C14 C13 C18 C19 110.0(3) . . C12 C13 C18 C22 113.4(3) . . C14 C13 C18 C22 -67.9(4) . . C22 C18 C19 C21 0.1(3) . . C13 C18 C19 C21 -178.1(3) . . C22 C18 C19 C20 -177.9(3) . . C13 C18 C19 C20 3.9(5) . . C22 N3 C21 C24 179.1(3) . . B1 N3 C21 C24 -2.7(5) . . C22 N3 C21 C19 0.6(3) . . B1 N3 C21 C19 178.9(3) . . C18 C19 C21 N3 -0.4(3) . . C20 C19 C21 N3 177.5(3) . . C18 C19 C21 C24 -178.7(3) . . C20 C19 C21 C24 -0.8(5) . . C21 N3 C22 C18 -0.5(3) . . B1 N3 C22 C18 -178.8(3) . . C21 N3 C22 C23 -179.6(3) . . B1 N3 C22 C23 2.2(5) . . C19 C18 C22 N3 0.3(3) . . C13 C18 C22 N3 178.5(3) . . C19 C18 C22 C23 179.2(3) . . C13 C18 C22 C23 -2.5(5) . . N3 C21 C24 C31 -4.3(4) . . C19 C21 C24 C31 173.8(3) . . N3 C21 C24 C25 174.3(3) . . C19 C21 C24 C25 -7.6(5) . . C31 C24 C25 C26 -84.2(4) . . C21 C24 C25 C26 97.2(4) . . C31 C24 C25 C30 97.3(4) . . C21 C24 C25 C30 -81.3(4) . . C30 C25 C26 C27 -0.4(6) . . C24 C25 C26 C27 -178.8(4) . . C25 C26 C27 C28 0.4(7) . . C26 C27 C28 C29 0.0(8) . . C27 C28 C29 C30 -0.5(7) . . C28 C29 C30 C25 0.6(6) . . C26 C25 C30 C29 -0.1(5) . . C24 C25 C30 C29 178.4(3) . . C21 C24 C31 N4 2.9(4) . . C25 C24 C31 N4 -175.7(3) . . C21 C24 C31 C32 -175.2(3) . . C25 C24 C31 C32 6.2(5) . . C35 N4 C31 C24 -178.8(3) . . B1 N4 C31 C24 5.6(4) . . C35 N4 C31 C32 -0.4(3) . . B1 N4 C31 C32 -175.9(3) . . C24 C31 C32 C34 178.2(3) . . N4 C31 C32 C34 0.0(4) . . C24 C31 C32 C33 -1.7(6) . . N4 C31 C32 C33 -180.0(3) . . C31 C32 C34 C35 0.4(4) . . C33 C32 C34 C35 -179.7(3) . . C31 N4 C35 C34 0.6(3) . . B1 N4 C35 C34 176.2(3) . . C31 N4 C35 C36 179.9(3) . . B1 N4 C35 C36 -4.6(5) . . C32 C34 C35 N4 -0.6(4) . . C32 C34 C35 C36 -179.8(3) . . C37 C38 C39 C40 174.2(9) . . C38 C39 C40 C41 174.1(8) . . C39 C40 C41 C42 -178.5(9) . . C40 C41 C42 C43 -177.3(9) . .