#------------------------------------------------------------------------------ #$Date: 2019-11-17 10:44:50 +0200 (Sun, 17 Nov 2019) $ #$Revision: 229411 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045405.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_7045405 loop_ _publ_author_name 'L\'opez-Vidal, E M' 'Prokofjevs, A.' 'Gibbs-Hall, I C' 'Dale, E. J.' 'Quintela, J. M.' 'Peinador, C.' _publ_section_title ; Studies towards the synthesis of Pd(ii)-containing [2] and [3]catenanes in aqueous media. ; _journal_issue 8 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 2492 _journal_page_last 2496 _journal_paper_doi 10.1039/c7dt04792d _journal_volume 47 _journal_year 2018 _chemical_formula_moiety 'C46 H54 Cl6 N4 O8 Zn2, C36 H32 N4, 2(Cl4 Zn), 3(O), 3(H2 O)' _chemical_formula_sum 'C82 H92 Cl14 N8 O14 Zn4' _chemical_formula_weight 2171.41 _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 mixed _atom_sites_solution_primary direct _audit_creation_date 2015-07-06 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2017-12-19 deposited with the CCDC. 2018-01-18 downloaded from the CCDC. ; _cell_angle_alpha 105.917(3) _cell_angle_beta 91.108(3) _cell_angle_gamma 105.758(3) _cell_formula_units_Z 2 _cell_length_a 14.5280(10) _cell_length_b 16.6911(12) _cell_length_c 20.7097(14) _cell_measurement_reflns_used 9933 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 66.653 _cell_measurement_theta_min 3.620 _cell_volume 4623.9(6) _computing_cell_refinement 'SAINT V7.23A (Bruker, 2005)' _computing_data_collection 'APEX2 V2.1-4 (Bruker, 2007)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.963 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'MX optics' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_unetI/netI 0.0410 _diffrn_reflns_Laue_measured_fraction_full 0.963 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 55819 _diffrn_reflns_point_group_measured_fraction_full 0.963 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 66.694 _diffrn_reflns_theta_min 2.230 _diffrn_source microsource _exptl_absorpt_coefficient_mu 5.432 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.4627 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1253 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.6146. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.560 _exptl_crystal_description block _exptl_crystal_F_000 2220 _exptl_crystal_size_max 0.387 _exptl_crystal_size_mid 0.176 _exptl_crystal_size_min 0.046 _refine_diff_density_max 2.595 _refine_diff_density_min -1.186 _refine_diff_density_rms 0.144 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1111 _refine_ls_number_reflns 16113 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0685 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+17.7325P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1951 _refine_ls_wR_factor_ref 0.2022 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14227 _reflns_number_total 16113 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt04792d2.cif _cod_data_source_block cx0479 _cod_depositor_comments 'Adding full bibliography for 7045404--7045405.cif.' _cod_database_code 7045405 _shelxl_version_number 2013-4 _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 0.788 _shelx_estimated_absorpt_t_min 0.228 _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 O(H,H) groups 2. Restrained distances O3S-H3SB = O3S-H3SA 0.87 with sigma of 0.001 H3SB-H3SA 1.42 with sigma of 0.001 3.a Free rotating group: O5S(H5SA,H5SB), O6S(H6SA,H6SB) 3.b Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C8(H8A,H8B), C1A(H1AA,H1AB), C8A(H8AA,H8AB), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C, H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D) 3.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C38(H38), C39(H39), C40(H40), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C38A(H38A), C39A(H39A), C40A(H40A) ; _shelx_res_file ; TITL cx0479_a.res in P-1 REM Old TITL cx0479 in P-1 REM SHELXT solution in P-1 REM R1 0.221, Rweak 0.004, Alpha 0.046, Orientation as input REM Formula found by SHELXT: C85 N12 O7 Cl18 CELL 1.54178 14.528 16.6911 20.7097 105.9173 91.1077 105.7584 ZERR 2 0.001 0.0012 0.0014 0.0025 0.0027 0.0025 LATT 1 SFAC C H Cl N O Zn UNIT 164 184 28 16 28 8 DFIX 0.87 0.001 O3S H3Sb O3S H3Sa DFIX 1.42 0.001 H3Sb H3Sa L.S. 10 PLAN 20 SIZE 0.046 0.176 0.387 TEMP -173.15 BOND $H wpdb -2 MORE -1 CONF fmap 2 acta OMIT 0 1 3 REM REM REM WGHT 0.110200 17.732502 FVAR 0.07213 N1 4 0.248102 0.384310 0.037939 11.00000 0.01261 0.01042 = 0.01663 0.00625 0.00201 0.00403 N2 4 -0.256144 0.247873 -0.011180 11.00000 0.01134 0.00970 = 0.02099 0.00603 0.00008 0.00196 C1 1 0.361529 0.765849 0.024557 11.00000 0.00887 0.01171 = 0.02640 0.00570 -0.00001 0.00122 AFIX 23 H1A 2 0.387742 0.813762 0.066509 11.00000 -1.20000 H1B 2 0.395440 0.781566 -0.013198 11.00000 -1.20000 AFIX 0 C2 1 0.376080 0.682034 0.031684 11.00000 0.00724 0.01062 = 0.02325 0.00583 0.00130 0.00027 C3 1 0.379153 0.616041 -0.025493 11.00000 0.01345 0.01550 = 0.01732 0.00694 -0.00087 0.00286 AFIX 43 H3 2 0.382573 0.626810 -0.068237 11.00000 -1.20000 AFIX 0 C4 1 0.377240 0.534314 -0.020343 11.00000 0.01350 0.01501 = 0.01860 0.00404 0.00109 0.00389 AFIX 43 H4 2 0.379081 0.489273 -0.059565 11.00000 -1.20000 AFIX 0 C5 1 0.372620 0.518416 0.042346 11.00000 0.00672 0.01312 = 0.02182 0.00608 -0.00086 0.00257 C6 1 0.377643 0.586497 0.100200 11.00000 0.00865 0.01734 = 0.01691 0.00580 -0.00034 0.00211 AFIX 43 H6 2 0.380467 0.577187 0.143347 11.00000 -1.20000 AFIX 0 C7 1 0.378548 0.668185 0.095154 11.00000 0.01104 0.01529 = 0.01721 0.00141 -0.00012 0.00192 AFIX 43 H7 2 0.380833 0.714275 0.134674 11.00000 -1.20000 AFIX 0 C8 1 0.354276 0.425878 0.045691 11.00000 0.01043 0.01455 = 0.02149 0.00722 -0.00112 0.00290 AFIX 23 H8A 2 0.384243 0.392802 0.009190 11.00000 -1.20000 H8B 2 0.382781 0.425963 0.089527 11.00000 -1.20000 AFIX 0 C9 1 0.202570 0.339431 -0.024276 11.00000 0.01467 0.01679 = 0.01388 0.00352 0.00166 0.00779 AFIX 43 H9 2 0.238984 0.330131 -0.061810 11.00000 -1.20000 AFIX 0 C10 1 0.104017 0.307118 -0.033724 11.00000 0.01680 0.01539 = 0.01278 0.00377 0.00219 0.00750 AFIX 43 H10 2 0.072848 0.275684 -0.077695 11.00000 -1.20000 AFIX 0 C11 1 0.049531 0.320233 0.020895 11.00000 0.01212 0.00721 = 0.01674 0.00649 0.00297 0.00458 C12 1 0.099318 0.364091 0.085130 11.00000 0.01695 0.01406 = 0.01265 0.00538 0.00309 0.00179 AFIX 43 H12 2 0.064815 0.371694 0.123784 11.00000 -1.20000 AFIX 0 C13 1 0.198192 0.396188 0.092308 11.00000 0.01778 0.01515 = 0.01319 0.00561 -0.00102 0.00188 AFIX 43 H13 2 0.231362 0.426858 0.135820 11.00000 -1.20000 AFIX 0 C14 1 -0.057104 0.292255 0.010816 11.00000 0.01488 0.00873 = 0.01465 0.00652 0.00229 0.00425 C15 1 -0.105565 0.253290 -0.053846 11.00000 0.01588 0.01616 = 0.01691 0.00088 0.00125 0.00617 AFIX 43 H15 2 -0.069894 0.241526 -0.091513 11.00000 -1.20000 AFIX 0 C16 1 -0.204434 0.231613 -0.063880 11.00000 0.01624 0.01835 = 0.01706 -0.00009 -0.00087 0.00640 AFIX 43 H16 2 -0.236178 0.205060 -0.108245 11.00000 -1.20000 AFIX 0 C17 1 -0.212199 0.283808 0.052327 11.00000 0.01421 0.01823 = 0.01780 0.00856 0.00403 0.00479 AFIX 43 H17 2 -0.249868 0.293858 0.089066 11.00000 -1.20000 AFIX 0 C18 1 -0.114032 0.306048 0.064670 11.00000 0.01487 0.02004 = 0.01523 0.00689 0.00253 0.00537 AFIX 43 H18 2 -0.084432 0.330832 0.109716 11.00000 -1.20000 AFIX 0 N1A 4 0.246506 0.113040 0.462678 11.00000 0.01442 0.01418 = 0.01550 0.00694 0.00267 0.00522 N2A 4 0.750627 0.251272 0.507871 11.00000 0.01459 0.01091 = 0.02159 0.00601 -0.00201 0.00064 C1A 1 0.143510 -0.266426 0.478959 11.00000 0.01054 0.01573 = 0.02678 0.00643 -0.00340 -0.00056 AFIX 23 H1AA 2 0.110339 -0.282045 0.517004 11.00000 -1.20000 H1AB 2 0.117623 -0.314949 0.437313 11.00000 -1.20000 AFIX 0 C2A 1 0.126596 -0.184183 0.471160 11.00000 0.00879 0.01536 = 0.02166 0.00626 -0.00097 -0.00077 C3A 1 0.125329 -0.169857 0.407452 11.00000 0.01303 0.02056 = 0.01460 0.00103 -0.00157 0.00037 AFIX 43 H3A 2 0.125663 -0.215316 0.368116 11.00000 -1.20000 AFIX 0 C4A 1 0.123592 -0.089315 0.402039 11.00000 0.01076 0.02240 = 0.01370 0.00615 -0.00141 0.00157 AFIX 43 H4A 2 0.121559 -0.079972 0.358868 11.00000 -1.20000 AFIX 0 C5A 1 0.124817 -0.022039 0.459701 11.00000 0.00955 0.01637 = 0.01866 0.00675 0.00031 0.00308 C6A 1 0.119086 -0.038161 0.522274 11.00000 0.01301 0.01826 = 0.01744 0.00422 0.00171 0.00397 AFIX 43 H6A 2 0.114916 0.006253 0.561236 11.00000 -1.20000 AFIX 0 C7A 1 0.119477 -0.119204 0.527634 11.00000 0.01551 0.02185 = 0.01529 0.00838 -0.00161 0.00268 AFIX 43 H7A 2 0.114837 -0.130223 0.570266 11.00000 -1.20000 AFIX 0 C8A 1 0.140724 0.070348 0.456141 11.00000 0.01301 0.01829 = 0.01963 0.00783 0.00189 0.00471 AFIX 23 H8AA 2 0.110725 0.069607 0.412569 11.00000 -1.20000 H8AB 2 0.111018 0.103015 0.493062 11.00000 -1.20000 AFIX 0 C9A 1 0.294763 0.107197 0.406950 11.00000 0.01981 0.01371 = 0.01175 0.00495 -0.00040 0.00382 AFIX 43 H9A 2 0.260509 0.080711 0.363352 11.00000 -1.20000 AFIX 0 C10A 1 0.393632 0.139731 0.413587 11.00000 0.01693 0.01391 = 0.01364 0.00707 0.00358 0.00375 AFIX 43 H10A 2 0.427151 0.136116 0.374439 11.00000 -1.20000 AFIX 0 C11A 1 0.444899 0.178056 0.477683 11.00000 0.01413 0.00941 = 0.01562 0.00558 0.00233 0.00538 C12A 1 0.392116 0.186192 0.533469 11.00000 0.01910 0.01494 = 0.01401 0.00371 0.00172 0.00673 AFIX 43 H12A 2 0.424327 0.214992 0.577502 11.00000 -1.20000 AFIX 0 C13A 1 0.293578 0.152682 0.525003 11.00000 0.01800 0.02249 = 0.01145 0.00381 0.00197 0.00861 AFIX 43 H13A 2 0.258360 0.157489 0.563367 11.00000 -1.20000 AFIX 0 C14A 1 0.551837 0.206399 0.486870 11.00000 0.01527 0.00909 = 0.01603 0.00632 0.00048 0.00240 C15A 1 0.607293 0.187066 0.433301 11.00000 0.01732 0.01971 = 0.01441 0.00593 0.00118 0.00462 AFIX 43 H15A 2 0.576865 0.158049 0.388799 11.00000 -1.20000 AFIX 0 C16A 1 0.705634 0.210074 0.445148 11.00000 0.01497 0.01807 = 0.01794 0.00808 0.00258 0.00368 AFIX 43 H16A 2 0.742660 0.196744 0.408519 11.00000 -1.20000 AFIX 0 C17A 1 0.699801 0.272368 0.560365 11.00000 0.02064 0.01940 = 0.01885 0.00031 -0.00159 0.00360 AFIX 43 H17A 2 0.732198 0.302103 0.604234 11.00000 -1.20000 AFIX 0 C18A 1 0.601119 0.251041 0.550746 11.00000 0.01988 0.01782 = 0.01703 -0.00124 0.00102 0.00537 AFIX 43 H18A 2 0.566066 0.266897 0.588050 11.00000 -1.20000 AFIX 0 ZN1 6 -0.448313 0.119881 0.153059 11.00000 0.01633 0.04211 = 0.01703 0.01120 0.00389 0.00949 CL1 3 -0.425281 0.257859 0.149926 11.00000 0.02861 0.04202 = 0.02848 0.01583 0.00213 0.00915 CL2 3 -0.563945 0.014697 0.083336 11.00000 0.02797 0.04409 = 0.03296 -0.00185 -0.00481 0.00995 CL3 3 -0.462950 0.111643 0.260242 11.00000 0.02744 0.06537 = 0.01977 0.02072 0.00690 0.01416 O1 5 0.312886 0.226501 0.011285 11.00000 0.01211 0.02137 = 0.01970 0.01056 0.00355 0.00577 O2 5 0.368517 0.276570 -0.106748 11.00000 0.01820 0.01930 = 0.01683 0.00592 0.00423 0.00707 O3 5 0.268425 0.372979 -0.163878 11.00000 0.01291 0.02294 = 0.01766 0.00935 0.00860 0.00891 O4 5 0.137353 0.472801 -0.104162 11.00000 0.01060 0.01890 = 0.01086 0.00206 0.00424 0.00475 N3 4 -0.314027 0.106445 0.134787 11.00000 0.02056 0.04484 = 0.01933 0.00973 0.00328 0.01129 N4 4 0.172651 0.140527 0.098023 11.00000 0.01202 0.02288 = 0.02090 0.01195 0.00198 0.00641 C19 1 -0.289082 0.074231 0.073242 11.00000 0.01843 0.02127 = 0.02082 0.00493 -0.00021 0.00738 AFIX 43 H19 2 -0.337828 0.046809 0.036484 11.00000 -1.20000 AFIX 0 C20 1 -0.194550 0.079681 0.061595 11.00000 0.01818 0.02127 = 0.01710 0.00384 0.00286 0.00847 AFIX 43 H20 2 -0.179014 0.057012 0.017216 11.00000 -1.20000 AFIX 0 C21 1 -0.122468 0.118169 0.114584 11.00000 0.01766 0.02145 = 0.01832 0.00634 0.00104 0.00726 C22 1 -0.148476 0.156012 0.178060 11.00000 0.02355 0.06394 = 0.02190 0.00131 0.00023 0.01236 AFIX 43 H22 2 -0.100912 0.185833 0.215317 11.00000 -1.20000 AFIX 0 C23 1 -0.244286 0.149334 0.185686 11.00000 0.02917 0.07009 = 0.02326 0.00268 0.00594 0.01658 AFIX 43 H23 2 -0.261447 0.176116 0.228583 11.00000 -1.20000 AFIX 0 C24 1 -0.019650 0.126260 0.107100 11.00000 0.01559 0.01472 = 0.01809 0.00909 0.00258 0.00718 C25 1 0.017858 0.115115 0.044663 11.00000 0.01675 0.01614 = 0.01492 0.00584 0.00024 0.00404 AFIX 43 H25 2 -0.023090 0.102053 0.004555 11.00000 -1.20000 AFIX 0 C26 1 0.114579 0.123164 0.041538 11.00000 0.01573 0.01644 = 0.01848 0.00849 0.00488 0.00502 AFIX 43 H26 2 0.140319 0.116395 -0.000795 11.00000 -1.20000 AFIX 0 C27 1 0.137402 0.148877 0.158186 11.00000 0.02017 0.03725 = 0.02189 0.01060 -0.00003 0.00828 AFIX 43 H27 2 0.179128 0.159039 0.197309 11.00000 -1.20000 AFIX 0 C28 1 0.042238 0.142974 0.164028 11.00000 0.02238 0.03605 = 0.01694 0.00676 0.00171 0.01221 AFIX 43 H28 2 0.018673 0.150337 0.207099 11.00000 -1.20000 AFIX 0 C29 1 0.276193 0.147262 0.094703 11.00000 0.01317 0.02513 = 0.02762 0.01648 0.00437 0.00809 AFIX 23 H29A 2 0.283718 0.097196 0.058567 11.00000 -1.20000 H29B 2 0.303972 0.145214 0.138047 11.00000 -1.20000 AFIX 0 C30 1 0.330160 0.231764 0.080558 11.00000 0.01637 0.01899 = 0.02243 0.00948 0.00111 0.00274 AFIX 23 H30A 2 0.309231 0.280404 0.109186 11.00000 -1.20000 H30B 2 0.399943 0.243912 0.092341 11.00000 -1.20000 AFIX 0 C31 1 0.384056 0.198191 -0.027541 11.00000 0.01416 0.02187 = 0.03298 0.01409 0.00781 0.00922 AFIX 23 H31A 2 0.384697 0.140418 -0.023918 11.00000 -1.20000 H31B 2 0.448227 0.239577 -0.009645 11.00000 -1.20000 AFIX 0 C32 1 0.363527 0.192552 -0.099923 11.00000 0.02271 0.01778 = 0.02761 0.00785 0.00853 0.00718 AFIX 23 H32A 2 0.410861 0.169023 -0.126883 11.00000 -1.20000 H32B 2 0.298641 0.152363 -0.117450 11.00000 -1.20000 AFIX 0 C33 1 0.360430 0.272554 -0.176023 11.00000 0.02352 0.02558 = 0.01799 0.00656 0.00661 0.01313 AFIX 23 H33A 2 0.301104 0.226902 -0.199159 11.00000 -1.20000 H33B 2 0.415903 0.256491 -0.197191 11.00000 -1.20000 AFIX 0 C34 1 0.357479 0.358423 -0.184805 11.00000 0.01695 0.02596 = 0.01725 0.00707 0.00714 0.01058 AFIX 23 H34A 2 0.412253 0.405822 -0.157075 11.00000 -1.20000 H34B 2 0.361999 0.357252 -0.232675 11.00000 -1.20000 AFIX 0 C35 1 0.245423 0.439135 -0.186411 11.00000 0.01600 0.01731 = 0.01365 0.00456 0.00437 0.00572 AFIX 23 H35A 2 0.254083 0.429687 -0.234955 11.00000 -1.20000 H35B 2 0.288725 0.496837 -0.161028 11.00000 -1.20000 AFIX 0 C36 1 0.142877 0.436244 -0.175296 11.00000 0.01732 0.02067 = 0.00945 0.00261 0.00274 0.00724 AFIX 23 H36A 2 0.120173 0.470026 -0.201393 11.00000 -1.20000 H36B 2 0.101401 0.375352 -0.190853 11.00000 -1.20000 AFIX 0 C37 1 0.047254 0.466760 -0.083950 11.00000 0.01199 0.01099 = 0.01388 0.00515 0.00421 0.00564 C38 1 -0.036367 0.429095 -0.126331 11.00000 0.01345 0.01617 = 0.01039 0.00210 0.00099 0.00494 AFIX 43 H38 2 -0.034298 0.406330 -0.173479 11.00000 -1.20000 AFIX 0 C39 1 -0.125960 0.424416 -0.099183 11.00000 0.01085 0.01474 = 0.01636 0.00360 -0.00080 0.00484 AFIX 43 H39 2 -0.183657 0.397860 -0.128699 11.00000 -1.20000 AFIX 0 C40 1 -0.131403 0.457094 -0.031730 11.00000 0.01088 0.00996 = 0.01457 0.00566 0.00155 0.00379 AFIX 43 H40 2 -0.192204 0.452996 -0.014656 11.00000 -1.20000 AFIX 0 C41 1 0.045408 0.502721 -0.012732 11.00000 0.01005 0.00570 = 0.01341 0.00367 0.00124 0.00303 ZN1A 6 0.944282 0.397158 0.346752 11.00000 0.02050 0.04195 = 0.01624 0.00694 0.00244 0.00842 CL1A 3 0.919433 0.259529 0.352137 11.00000 0.03219 0.04045 = 0.02712 0.01478 0.00079 0.00696 CL2A 3 0.953670 0.400449 0.238146 11.00000 0.03749 0.04735 = 0.01898 0.01160 0.00664 0.00609 CL3A 3 1.065933 0.498239 0.413207 11.00000 0.03518 0.04054 = 0.03463 -0.00376 -0.00685 0.00523 O1A 5 0.181622 0.268527 0.485584 11.00000 0.01763 0.04001 = 0.02410 0.01594 0.00399 0.00704 O2A 5 0.134434 0.224177 0.607674 11.00000 0.02103 0.02447 = 0.01857 0.00710 0.00409 0.00691 O3A 5 0.234679 0.124873 0.664301 11.00000 0.01633 0.02810 = 0.01667 0.00871 0.00811 0.00984 O4A 5 0.363021 0.024169 0.604964 11.00000 0.01257 0.02185 = 0.00830 0.00112 0.00361 0.00517 N3A 4 0.811228 0.413026 0.366277 11.00000 0.02509 0.04443 = 0.01793 0.01056 0.00161 0.01155 N4A 4 0.318153 0.343083 0.396911 11.00000 0.01995 0.04494 = 0.02860 0.02482 0.00459 0.00889 C19A 1 0.744668 0.394290 0.313996 11.00000 0.03358 0.09946 = 0.02391 0.01774 0.00733 0.02166 AFIX 43 H19A 2 0.765515 0.390633 0.270359 11.00000 -1.20000 AFIX 0 C20A 1 0.648569 0.380270 0.320630 11.00000 0.02917 0.08834 = 0.02076 0.01239 -0.00059 0.01764 AFIX 43 H20A 2 0.604094 0.367529 0.282409 11.00000 -1.20000 AFIX 0 C21A 1 0.616953 0.384926 0.384006 11.00000 0.02111 0.02349 = 0.02014 0.00700 0.00165 0.00758 C22A 1 0.686234 0.409728 0.438698 11.00000 0.02387 0.01752 = 0.01609 0.00543 0.00166 0.00846 AFIX 43 H22A 2 0.667714 0.417648 0.483231 11.00000 -1.20000 AFIX 0 C23A 1 0.781886 0.422737 0.427884 11.00000 0.02242 0.01954 = 0.01824 0.00572 -0.00204 0.00819 AFIX 43 H23A 2 0.828424 0.439158 0.465553 11.00000 -1.20000 AFIX 0 C24A 1 0.512801 0.365731 0.390336 11.00000 0.02242 0.01697 = 0.01728 0.00882 0.00056 0.00703 C25A 1 0.447342 0.321856 0.333199 11.00000 0.02838 0.05726 = 0.02172 0.00683 -0.00203 0.01150 AFIX 43 H25A 2 0.469583 0.299645 0.291042 11.00000 -1.20000 AFIX 0 C26A 1 0.350992 0.310736 0.337778 11.00000 0.02596 0.07435 = 0.02997 0.01492 -0.00656 0.00635 AFIX 43 H26A 2 0.306738 0.279841 0.298797 11.00000 -1.20000 AFIX 0 C27A 1 0.378492 0.378124 0.453868 11.00000 0.02371 0.02655 = 0.02467 0.01145 0.00475 0.00724 AFIX 43 H27A 2 0.353689 0.395226 0.495953 11.00000 -1.20000 AFIX 0 C28A 1 0.475369 0.389526 0.452057 11.00000 0.02190 0.01952 = 0.01789 0.00664 0.00069 0.00179 AFIX 43 H28A 2 0.517095 0.413620 0.492789 11.00000 -1.20000 AFIX 0 C29A 1 0.214396 0.339887 0.398518 11.00000 0.02270 0.05378 = 0.04272 0.03321 0.00795 0.01576 AFIX 23 H29C 2 0.188027 0.339120 0.353842 11.00000 -1.20000 H29D 2 0.208047 0.392495 0.432382 11.00000 -1.20000 AFIX 0 C30A 1 0.158317 0.259837 0.416162 11.00000 0.02738 0.03130 = 0.03242 0.01379 0.00111 0.00674 AFIX 23 H30C 2 0.088589 0.251499 0.407566 11.00000 -1.20000 H30D 2 0.173711 0.208073 0.387336 11.00000 -1.20000 AFIX 0 C31A 1 0.116784 0.302578 0.528696 11.00000 0.02023 0.03290 = 0.03901 0.02036 0.00728 0.00861 AFIX 23 H31C 2 0.050330 0.264304 0.513939 11.00000 -1.20000 H31D 2 0.119098 0.361075 0.525246 11.00000 -1.20000 AFIX 0 C32A 1 0.143046 0.308487 0.600301 11.00000 0.02587 0.02527 = 0.03507 0.01076 0.00902 0.00664 AFIX 23 H32C 2 0.209989 0.345748 0.614700 11.00000 -1.20000 H32D 2 0.100290 0.335731 0.629730 11.00000 -1.20000 AFIX 0 C33A 1 0.148951 0.230423 0.676900 11.00000 0.02944 0.03072 = 0.01886 0.00671 0.00877 0.01493 AFIX 23 H33C 2 0.097631 0.250913 0.700936 11.00000 -1.20000 H33D 2 0.211352 0.273789 0.696673 11.00000 -1.20000 AFIX 0 C34A 1 0.148273 0.143852 0.686853 11.00000 0.01774 0.02934 = 0.01693 0.00533 0.00743 0.01003 AFIX 23 H34C 2 0.145323 0.146714 0.735125 11.00000 -1.20000 H34D 2 0.091387 0.097662 0.660564 11.00000 -1.20000 AFIX 0 C35A 1 0.255652 0.058194 0.687534 11.00000 0.01692 0.02314 = 0.01111 0.00273 0.00455 0.00529 AFIX 23 H35C 2 0.211527 0.000774 0.662409 11.00000 -1.20000 H35D 2 0.246915 0.068404 0.736117 11.00000 -1.20000 AFIX 0 C36A 1 0.358126 0.059558 0.676410 11.00000 0.01958 0.02430 = 0.00910 0.00118 0.00274 0.00796 AFIX 23 H36C 2 0.400757 0.119962 0.692712 11.00000 -1.20000 H36D 2 0.379511 0.024280 0.701711 11.00000 -1.20000 AFIX 0 C37A 1 0.452980 0.031145 0.584298 11.00000 0.01496 0.01229 = 0.01164 0.00329 0.00358 0.00709 C38A 1 0.536783 0.068422 0.626737 11.00000 0.01472 0.01695 = 0.00919 0.00076 0.00073 0.00412 AFIX 43 H38A 2 0.534801 0.090227 0.673994 11.00000 -1.20000 AFIX 0 C39A 1 0.626404 0.074047 0.599286 11.00000 0.01106 0.01540 = 0.01483 0.00181 -0.00030 0.00452 AFIX 43 H39A 2 0.684195 0.100086 0.628742 11.00000 -1.20000 AFIX 0 C40A 1 0.631562 0.042881 0.531448 11.00000 0.01131 0.01056 = 0.01445 0.00466 0.00104 0.00375 AFIX 43 H40A 2 0.692279 0.047741 0.514137 11.00000 -1.20000 AFIX 0 C41A 1 0.454509 -0.003238 0.512844 11.00000 0.01090 0.00663 = 0.01187 0.00269 0.00155 0.00205 ZN2 6 0.037413 -0.066415 0.191772 11.00000 0.02295 0.01615 = 0.01431 0.00302 0.00141 0.00219 CL4 3 -0.102004 -0.086222 0.132200 11.00000 0.02844 0.03199 = 0.02531 0.00857 -0.00686 0.00080 CL5 3 0.034957 -0.192039 0.217293 11.00000 0.03513 0.01958 = 0.02069 0.00738 0.00886 0.00919 CL6 3 0.066415 0.046363 0.287040 11.00000 0.04447 0.01877 = 0.01382 0.00051 -0.00307 0.00422 CL7 3 0.161430 -0.043168 0.126422 11.00000 0.03392 0.02355 = 0.02802 0.00786 0.01367 0.00535 ZN2A 6 0.539348 0.439883 0.688208 11.00000 0.02719 0.01598 = 0.01628 0.00229 0.00314 0.00243 CL4A 3 0.402187 0.411370 0.623453 11.00000 0.03187 0.03945 = 0.03375 0.00960 -0.00639 0.00354 CL5A 3 0.540477 0.315995 0.715044 11.00000 0.03806 0.02207 = 0.02180 0.00768 0.01046 0.01022 CL6A 3 0.556534 0.552042 0.782952 11.00000 0.06294 0.01882 = 0.01753 -0.00090 0.00403 0.00561 CL7A 3 0.664375 0.469888 0.624664 11.00000 0.03507 0.02862 = 0.02486 0.00770 0.01083 0.00279 O1S 5 0.255069 0.818406 0.232244 11.00000 0.04155 0.05331 = 0.04645 0.01382 -0.00376 0.01127 O2S 5 0.231285 0.335033 0.223348 11.00000 0.09572 0.05036 = 0.05170 0.02214 -0.02496 -0.01539 O3S 5 0.311094 0.106251 0.250504 11.00000 0.03332 0.06414 = 0.03936 0.01747 -0.00031 0.00590 H3SA 2 0.274805 0.138588 0.268194 11.00000 -1.50000 H3SB 2 0.275119 0.055562 0.226331 11.00000 -1.50000 O4S 5 0.432490 -0.117752 0.190710 11.00000 0.07170 0.03897 = 0.05231 0.00509 0.00618 0.01341 AFIX 6 O5S 5 0.759177 0.327055 0.724311 11.00000 0.05093 0.04772 = 0.04571 0.01256 -0.00221 0.01727 H5SA 2 0.764197 0.293744 0.749160 11.00000 -1.50000 H5SB 2 0.767691 0.379903 0.749952 11.00000 -1.50000 AFIX 6 O6S 5 0.825725 0.510615 0.743239 11.00000 0.05022 0.07600 = 0.05561 0.01572 0.00163 0.01157 H6SA 2 0.887116 0.520847 0.739702 11.00000 -1.50000 H6SB 2 0.794920 0.495431 0.703298 11.00000 -1.50000 AFIX 0 HKLF 4 REM cx0479_a.res in P-1 REM R1 = 0.0685 for 14227 Fo > 4sig(Fo) and 0.0737 for all 16113 data REM 1111 parameters refined using 3 restraints END WGHT 0.1102 17.7327 REM Highest difference peak 2.595, deepest hole -1.186, 1-sigma level 0.144 Q1 1 0.9804 0.4548 0.3474 11.00000 0.05 2.60 Q2 1 0.1880 0.3776 0.2456 11.00000 0.05 2.53 Q3 1 0.9630 0.3449 0.2402 11.00000 0.05 2.27 Q4 1 0.9767 0.4264 0.6690 11.00000 0.05 2.26 Q5 1 1.0424 0.4364 0.4316 11.00000 0.05 2.10 Q6 1 0.9404 0.3415 0.3384 11.00000 0.05 2.07 Q7 1 -0.4641 0.0621 0.1530 11.00000 0.05 2.00 Q8 1 0.5809 0.4261 0.7046 11.00000 0.05 1.94 Q9 1 0.9310 0.3865 0.6887 11.00000 0.05 1.71 Q10 1 0.0920 -0.0744 0.2104 11.00000 0.05 1.59 Q11 1 0.9149 0.2061 0.3365 11.00000 0.05 1.58 Q12 1 -0.2532 0.0840 0.1830 11.00000 0.05 1.23 Q13 1 0.6016 0.5466 0.7845 11.00000 0.05 1.22 Q14 1 -0.5391 0.0620 0.0659 11.00000 0.05 1.18 Q15 1 -0.1604 0.0917 0.1723 11.00000 0.05 1.05 Q16 1 0.4406 0.3969 0.6361 11.00000 0.05 1.01 Q17 1 0.3268 0.0104 0.2453 11.00000 0.05 1.01 Q18 1 0.4734 -0.0703 0.1708 11.00000 0.05 1.01 Q19 1 0.0391 -0.0410 0.1835 11.00000 0.05 0.98 Q20 1 -0.4015 0.2173 0.1438 11.00000 0.05 0.97 ; _shelx_res_checksum 10137 _olex2_date_sample_data_collection 2015-06-18 _olex2_date_sample_submission 2015-06-16 _olex2_submission_original_sample_id cx0479 _olex2_submission_special_instructions 'No special instructions were received' 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 N1 N 0.2481(2) 0.38431(19) 0.03794(16) 0.0126(6) Uani 1 1 d . N2 N -0.2561(2) 0.24787(19) -0.01118(17) 0.0139(6) Uani 1 1 d . C1 C 0.3615(3) 0.7658(2) 0.0246(2) 0.0160(8) Uani 1 1 d . H1A H 0.3877 0.8138 0.0665 0.019 Uiso 1 1 calc R H1B H 0.3954 0.7816 -0.0132 0.019 Uiso 1 1 calc R C2 C 0.3761(2) 0.6820(2) 0.0317(2) 0.0140(7) Uani 1 1 d . C3 C 0.3792(3) 0.6160(2) -0.0255(2) 0.0153(7) Uani 1 1 d . H3 H 0.3826 0.6268 -0.0682 0.018 Uiso 1 1 calc R C4 C 0.3772(3) 0.5343(2) -0.0203(2) 0.0159(8) Uani 1 1 d . H4 H 0.3791 0.4893 -0.0596 0.019 Uiso 1 1 calc R C5 C 0.3726(2) 0.5184(2) 0.0423(2) 0.0138(7) Uani 1 1 d . C6 C 0.3776(3) 0.5865(2) 0.10020(19) 0.0145(7) Uani 1 1 d . H6 H 0.3805 0.5772 0.1433 0.017 Uiso 1 1 calc R C7 C 0.3785(3) 0.6682(2) 0.0952(2) 0.0156(8) Uani 1 1 d . H7 H 0.3808 0.7143 0.1347 0.019 Uiso 1 1 calc R C8 C 0.3543(3) 0.4259(2) 0.0457(2) 0.0153(8) Uani 1 1 d . H8A H 0.3842 0.3928 0.0092 0.018 Uiso 1 1 calc R H8B H 0.3828 0.4260 0.0895 0.018 Uiso 1 1 calc R C9 C 0.2026(3) 0.3394(2) -0.02428(19) 0.0146(7) Uani 1 1 d . H9 H 0.2390 0.3301 -0.0618 0.018 Uiso 1 1 calc R C10 C 0.1040(3) 0.3071(2) -0.03372(19) 0.0145(7) Uani 1 1 d . H10 H 0.0728 0.2757 -0.0777 0.017 Uiso 1 1 calc R C11 C 0.0495(3) 0.3202(2) 0.02090(19) 0.0110(7) Uani 1 1 d . C12 C 0.0993(3) 0.3641(2) 0.08513(19) 0.0148(7) Uani 1 1 d . H12 H 0.0648 0.3717 0.1238 0.018 Uiso 1 1 calc R C13 C 0.1982(3) 0.3962(2) 0.09231(19) 0.0157(8) Uani 1 1 d . H13 H 0.2314 0.4269 0.1358 0.019 Uiso 1 1 calc R C14 C -0.0571(3) 0.2923(2) 0.01082(19) 0.0119(7) Uani 1 1 d . C15 C -0.1056(3) 0.2533(2) -0.0538(2) 0.0168(8) Uani 1 1 d . H15 H -0.0699 0.2415 -0.0915 0.020 Uiso 1 1 calc R C16 C -0.2044(3) 0.2316(3) -0.0639(2) 0.0181(8) Uani 1 1 d . H16 H -0.2362 0.2051 -0.1082 0.022 Uiso 1 1 calc R C17 C -0.2122(3) 0.2838(3) 0.0523(2) 0.0160(8) Uani 1 1 d . H17 H -0.2499 0.2939 0.0891 0.019 Uiso 1 1 calc R C18 C -0.1140(3) 0.3060(3) 0.0647(2) 0.0163(8) Uani 1 1 d . H18 H -0.0844 0.3308 0.1097 0.020 Uiso 1 1 calc R N1A N 0.2465(2) 0.1130(2) 0.46268(16) 0.0139(6) Uani 1 1 d . N2A N 0.7506(2) 0.2513(2) 0.50787(17) 0.0161(7) Uani 1 1 d . C1A C 0.1435(3) -0.2664(3) 0.4790(2) 0.0186(8) Uani 1 1 d . H1AA H 0.1103 -0.2820 0.5170 0.022 Uiso 1 1 calc R H1AB H 0.1176 -0.3149 0.4373 0.022 Uiso 1 1 calc R C2A C 0.1266(3) -0.1842(2) 0.4712(2) 0.0160(8) Uani 1 1 d . C3A C 0.1253(3) -0.1699(3) 0.4075(2) 0.0179(8) Uani 1 1 d . H3A H 0.1257 -0.2153 0.3681 0.021 Uiso 1 1 calc R C4A C 0.1236(3) -0.0893(3) 0.40204(19) 0.0161(8) Uani 1 1 d . H4A H 0.1216 -0.0800 0.3589 0.019 Uiso 1 1 calc R C5A C 0.1248(3) -0.0220(2) 0.45970(19) 0.0147(7) Uani 1 1 d . C6A C 0.1191(3) -0.0382(3) 0.5223(2) 0.0165(8) Uani 1 1 d . H6A H 0.1149 0.0063 0.5612 0.020 Uiso 1 1 calc R C7A C 0.1195(3) -0.1192(3) 0.5276(2) 0.0175(8) Uani 1 1 d . H7A H 0.1148 -0.1302 0.5703 0.021 Uiso 1 1 calc R C8A C 0.1407(3) 0.0703(3) 0.4561(2) 0.0164(8) Uani 1 1 d . H8AA H 0.1107 0.0696 0.4126 0.020 Uiso 1 1 calc R H8AB H 0.1110 0.1030 0.4931 0.020 Uiso 1 1 calc R C9A C 0.2948(3) 0.1072(2) 0.40695(19) 0.0151(7) Uani 1 1 d . H9A H 0.2605 0.0807 0.3634 0.018 Uiso 1 1 calc R C10A C 0.3936(3) 0.1397(2) 0.41359(19) 0.0143(7) Uani 1 1 d . H10A H 0.4272 0.1361 0.3744 0.017 Uiso 1 1 calc R C11A C 0.4449(3) 0.1781(2) 0.47768(19) 0.0122(7) Uani 1 1 d . C12A C 0.3921(3) 0.1862(2) 0.53347(19) 0.0157(8) Uani 1 1 d . H12A H 0.4243 0.2150 0.5775 0.019 Uiso 1 1 calc R C13A C 0.2936(3) 0.1527(3) 0.52500(19) 0.0170(8) Uani 1 1 d . H13A H 0.2584 0.1575 0.5634 0.020 Uiso 1 1 calc R C14A C 0.5518(3) 0.2064(2) 0.48687(19) 0.0132(7) Uani 1 1 d . C15A C 0.6073(3) 0.1871(3) 0.4333(2) 0.0171(8) Uani 1 1 d . H15A H 0.5769 0.1580 0.3888 0.021 Uiso 1 1 calc R C16A C 0.7056(3) 0.2101(3) 0.4451(2) 0.0166(8) Uani 1 1 d . H16A H 0.7427 0.1967 0.4085 0.020 Uiso 1 1 calc R C17A C 0.6998(3) 0.2724(3) 0.5604(2) 0.0212(8) Uani 1 1 d . H17A H 0.7322 0.3021 0.6042 0.025 Uiso 1 1 calc R C18A C 0.6011(3) 0.2510(3) 0.5507(2) 0.0196(8) Uani 1 1 d . H18A H 0.5661 0.2669 0.5880 0.023 Uiso 1 1 calc R Zn1 Zn -0.44831(4) 0.11988(4) 0.15306(3) 0.02436(16) Uani 1 1 d . Cl1 Cl -0.42528(8) 0.25786(8) 0.14993(6) 0.0321(3) Uani 1 1 d . Cl2 Cl -0.56394(8) 0.01470(8) 0.08334(6) 0.0379(3) Uani 1 1 d . Cl3 Cl -0.46295(8) 0.11164(9) 0.26024(5) 0.0356(3) Uani 1 1 d . O1 O 0.31289(18) 0.22650(18) 0.01129(14) 0.0166(6) Uani 1 1 d . O2 O 0.36852(19) 0.27657(18) -0.10675(14) 0.0176(6) Uani 1 1 d . O3 O 0.26843(18) 0.37298(18) -0.16388(13) 0.0162(5) Uani 1 1 d . O4 O 0.13735(18) 0.47280(17) -0.10416(13) 0.0138(5) Uani 1 1 d . N3 N -0.3140(3) 0.1064(3) 0.13479(18) 0.0278(8) Uani 1 1 d . N4 N 0.1727(2) 0.1405(2) 0.09802(17) 0.0171(7) Uani 1 1 d . C19 C -0.2891(3) 0.0742(3) 0.0732(2) 0.0201(8) Uani 1 1 d . H19 H -0.3378 0.0468 0.0365 0.024 Uiso 1 1 calc R C20 C -0.1945(3) 0.0797(3) 0.0616(2) 0.0186(8) Uani 1 1 d . H20 H -0.1790 0.0570 0.0172 0.022 Uiso 1 1 calc R C21 C -0.1225(3) 0.1182(3) 0.1146(2) 0.0187(8) Uani 1 1 d . C22 C -0.1485(3) 0.1560(4) 0.1781(2) 0.0389(12) Uani 1 1 d . H22 H -0.1009 0.1858 0.2153 0.047 Uiso 1 1 calc R C23 C -0.2443(4) 0.1493(4) 0.1857(3) 0.0426(13) Uani 1 1 d . H23 H -0.2614 0.1761 0.2286 0.051 Uiso 1 1 calc R C24 C -0.0197(3) 0.1263(2) 0.1071(2) 0.0146(7) Uani 1 1 d . C25 C 0.0179(3) 0.1151(2) 0.04466(19) 0.0158(8) Uani 1 1 d . H25 H -0.0231 0.1021 0.0046 0.019 Uiso 1 1 calc R C26 C 0.1146(3) 0.1232(2) 0.0415(2) 0.0161(8) Uani 1 1 d . H26 H 0.1403 0.1164 -0.0008 0.019 Uiso 1 1 calc R C27 C 0.1374(3) 0.1489(3) 0.1582(2) 0.0260(9) Uani 1 1 d . H27 H 0.1791 0.1590 0.1973 0.031 Uiso 1 1 calc R C28 C 0.0422(3) 0.1430(3) 0.1640(2) 0.0245(9) Uani 1 1 d . H28 H 0.0187 0.1503 0.2071 0.029 Uiso 1 1 calc R C29 C 0.2762(3) 0.1473(3) 0.0947(2) 0.0196(8) Uani 1 1 d . H29A H 0.2837 0.0972 0.0586 0.023 Uiso 1 1 calc R H29B H 0.3040 0.1452 0.1380 0.023 Uiso 1 1 calc R C30 C 0.3302(3) 0.2318(3) 0.0806(2) 0.0190(8) Uani 1 1 d . H30A H 0.3092 0.2804 0.1092 0.023 Uiso 1 1 calc R H30B H 0.3999 0.2439 0.0923 0.023 Uiso 1 1 calc R C31 C 0.3841(3) 0.1982(3) -0.0275(2) 0.0208(8) Uani 1 1 d . H31A H 0.3847 0.1404 -0.0239 0.025 Uiso 1 1 calc R H31B H 0.4482 0.2396 -0.0096 0.025 Uiso 1 1 calc R C32 C 0.3635(3) 0.1926(3) -0.0999(2) 0.0221(9) Uani 1 1 d . H32A H 0.4109 0.1690 -0.1269 0.026 Uiso 1 1 calc R H32B H 0.2986 0.1524 -0.1175 0.026 Uiso 1 1 calc R C33 C 0.3604(3) 0.2726(3) -0.1760(2) 0.0210(8) Uani 1 1 d . H33A H 0.3011 0.2269 -0.1992 0.025 Uiso 1 1 calc R H33B H 0.4159 0.2565 -0.1972 0.025 Uiso 1 1 calc R C34 C 0.3575(3) 0.3584(3) -0.1848(2) 0.0189(8) Uani 1 1 d . H34A H 0.4123 0.4058 -0.1571 0.023 Uiso 1 1 calc R H34B H 0.3620 0.3573 -0.2327 0.023 Uiso 1 1 calc R C35 C 0.2454(3) 0.4391(2) -0.18641(19) 0.0154(7) Uani 1 1 d . H35A H 0.2541 0.4297 -0.2350 0.018 Uiso 1 1 calc R H35B H 0.2887 0.4968 -0.1610 0.018 Uiso 1 1 calc R C36 C 0.1429(3) 0.4362(3) -0.17530(18) 0.0158(8) Uani 1 1 d . H36A H 0.1202 0.4700 -0.2014 0.019 Uiso 1 1 calc R H36B H 0.1014 0.3754 -0.1909 0.019 Uiso 1 1 calc R C37 C 0.0473(3) 0.4668(2) -0.08395(18) 0.0114(7) Uani 1 1 d . C38 C -0.0364(3) 0.4291(2) -0.12633(18) 0.0136(7) Uani 1 1 d . H38 H -0.0343 0.4063 -0.1735 0.016 Uiso 1 1 calc R C39 C -0.1260(3) 0.4244(2) -0.09918(19) 0.0140(7) Uani 1 1 d . H39 H -0.1837 0.3979 -0.1287 0.017 Uiso 1 1 calc R C40 C -0.1314(3) 0.4571(2) -0.03173(18) 0.0112(7) Uani 1 1 d . H40 H -0.1922 0.4530 -0.0147 0.013 Uiso 1 1 calc R C41 C 0.0454(2) 0.5027(2) -0.01273(18) 0.0094(7) Uani 1 1 d . Zn1A Zn 0.94428(4) 0.39716(4) 0.34675(3) 0.02665(17) Uani 1 1 d . Cl1A Cl 0.91943(8) 0.25953(8) 0.35214(6) 0.0330(3) Uani 1 1 d . Cl2A Cl 0.95367(9) 0.40045(8) 0.23815(5) 0.0354(3) Uani 1 1 d . Cl3A Cl 1.06593(9) 0.49824(8) 0.41321(6) 0.0411(3) Uani 1 1 d . O1A O 0.1816(2) 0.2685(2) 0.48558(15) 0.0261(7) Uani 1 1 d . O2A O 0.1344(2) 0.22418(19) 0.60767(14) 0.0211(6) Uani 1 1 d . O3A O 0.23468(19) 0.12487(19) 0.66430(14) 0.0191(6) Uani 1 1 d . O4A O 0.36302(18) 0.02417(17) 0.60496(13) 0.0148(5) Uani 1 1 d . N3A N 0.8112(3) 0.4130(3) 0.36628(18) 0.0285(8) Uani 1 1 d . N4A N 0.3182(3) 0.3431(3) 0.39691(19) 0.0283(8) Uani 1 1 d . C19A C 0.7447(4) 0.3943(5) 0.3140(3) 0.0518(16) Uani 1 1 d . H19A H 0.7655 0.3906 0.2704 0.062 Uiso 1 1 calc R C20A C 0.6486(4) 0.3803(4) 0.3206(3) 0.0467(15) Uani 1 1 d . H20A H 0.6041 0.3675 0.2824 0.056 Uiso 1 1 calc R C21A C 0.6170(3) 0.3849(3) 0.3840(2) 0.0212(8) Uani 1 1 d . C22A C 0.6862(3) 0.4097(3) 0.4387(2) 0.0185(8) Uani 1 1 d . H22A H 0.6677 0.4176 0.4832 0.022 Uiso 1 1 calc R C23A C 0.7819(3) 0.4227(3) 0.4279(2) 0.0196(8) Uani 1 1 d . H23A H 0.8284 0.4392 0.4656 0.024 Uiso 1 1 calc R C24A C 0.5128(3) 0.3657(3) 0.3903(2) 0.0178(8) Uani 1 1 d . C25A C 0.4473(3) 0.3219(4) 0.3332(2) 0.0370(12) Uani 1 1 d . H25A H 0.4696 0.2996 0.2910 0.044 Uiso 1 1 calc R C26A C 0.3510(4) 0.3107(4) 0.3378(3) 0.0453(14) Uani 1 1 d . H26A H 0.3067 0.2798 0.2988 0.054 Uiso 1 1 calc R C27A C 0.3785(3) 0.3781(3) 0.4539(2) 0.0241(9) Uani 1 1 d . H27A H 0.3537 0.3952 0.4960 0.029 Uiso 1 1 calc R C28A C 0.4754(3) 0.3895(3) 0.4521(2) 0.0204(8) Uani 1 1 d . H28A H 0.5171 0.4136 0.4928 0.024 Uiso 1 1 calc R C29A C 0.2144(3) 0.3399(4) 0.3985(3) 0.0347(11) Uani 1 1 d . H29C H 0.1880 0.3391 0.3538 0.042 Uiso 1 1 calc R H29D H 0.2080 0.3925 0.4324 0.042 Uiso 1 1 calc R C30A C 0.1583(3) 0.2598(3) 0.4162(2) 0.0298(10) Uani 1 1 d . H30C H 0.0886 0.2515 0.4076 0.036 Uiso 1 1 calc R H30D H 0.1737 0.2081 0.3873 0.036 Uiso 1 1 calc R C31A C 0.1168(3) 0.3026(3) 0.5287(2) 0.0284(10) Uani 1 1 d . H31C H 0.0503 0.2643 0.5139 0.034 Uiso 1 1 calc R H31D H 0.1191 0.3611 0.5252 0.034 Uiso 1 1 calc R C32A C 0.1430(3) 0.3085(3) 0.6003(2) 0.0284(10) Uani 1 1 d . H32C H 0.2100 0.3457 0.6147 0.034 Uiso 1 1 calc R H32D H 0.1003 0.3357 0.6297 0.034 Uiso 1 1 calc R C33A C 0.1490(3) 0.2304(3) 0.6769(2) 0.0251(9) Uani 1 1 d . H33C H 0.0976 0.2509 0.7009 0.030 Uiso 1 1 calc R H33D H 0.2114 0.2738 0.6967 0.030 Uiso 1 1 calc R C34A C 0.1483(3) 0.1439(3) 0.6869(2) 0.0209(8) Uani 1 1 d . H34C H 0.1453 0.1467 0.7351 0.025 Uiso 1 1 calc R H34D H 0.0914 0.0977 0.6606 0.025 Uiso 1 1 calc R C35A C 0.2557(3) 0.0582(3) 0.68753(19) 0.0176(8) Uani 1 1 d . H35C H 0.2115 0.0008 0.6624 0.021 Uiso 1 1 calc R H35D H 0.2469 0.0684 0.7361 0.021 Uiso 1 1 calc R C36A C 0.3581(3) 0.0596(3) 0.67641(19) 0.0181(8) Uani 1 1 d . H36C H 0.4008 0.1200 0.6927 0.022 Uiso 1 1 calc R H36D H 0.3795 0.0243 0.7017 0.022 Uiso 1 1 calc R C37A C 0.4530(3) 0.0311(2) 0.58430(18) 0.0123(7) Uani 1 1 d . C38A C 0.5368(3) 0.0684(2) 0.62674(18) 0.0144(7) Uani 1 1 d . H38A H 0.5348 0.0902 0.6740 0.017 Uiso 1 1 calc R C39A C 0.6264(3) 0.0740(2) 0.59929(19) 0.0142(7) Uani 1 1 d . H39A H 0.6842 0.1001 0.6287 0.017 Uiso 1 1 calc R C40A C 0.6316(3) 0.0429(2) 0.53145(18) 0.0118(7) Uani 1 1 d . H40A H 0.6923 0.0477 0.5141 0.014 Uiso 1 1 calc R C41A C 0.4545(3) -0.0032(2) 0.51284(18) 0.0099(7) Uani 1 1 d . Zn2 Zn 0.03741(4) -0.06642(3) 0.19177(3) 0.01881(15) Uani 1 1 d . Cl4 Cl -0.10200(8) -0.08622(7) 0.13220(5) 0.0303(2) Uani 1 1 d . Cl5 Cl 0.03496(8) -0.19204(6) 0.21729(5) 0.0245(2) Uani 1 1 d . Cl6 Cl 0.06642(8) 0.04636(6) 0.28704(5) 0.0276(2) Uani 1 1 d . Cl7 Cl 0.16143(8) -0.04317(7) 0.12642(5) 0.0289(2) Uani 1 1 d . Zn2A Zn 0.53935(4) 0.43988(3) 0.68821(3) 0.02108(15) Uani 1 1 d . Cl4A Cl 0.40219(8) 0.41137(8) 0.62345(6) 0.0368(3) Uani 1 1 d . Cl5A Cl 0.54048(8) 0.31600(7) 0.71504(5) 0.0266(2) Uani 1 1 d . Cl6A Cl 0.55653(10) 0.55204(7) 0.78295(5) 0.0356(3) Uani 1 1 d . Cl7A Cl 0.66438(8) 0.46989(7) 0.62466(5) 0.0307(3) Uani 1 1 d . O1S O 0.2551(3) 0.8184(3) 0.2322(2) 0.0478(10) Uani 1 1 d . O2S O 0.2313(4) 0.3350(3) 0.2233(2) 0.0723(15) Uani 1 1 d . O3S O 0.3111(3) 0.1063(3) 0.25050(19) 0.0468(9) Uani 1 1 d D H3SA H 0.2748(17) 0.1386(16) 0.268(3) 0.070 Uiso 1 1 d DR H3SB H 0.2751(18) 0.0556(12) 0.226(2) 0.070 Uiso 1 1 d DR O4S O 0.4325(3) -0.1178(3) 0.1907(2) 0.0565(11) Uani 1 1 d . O5S O 0.7592(3) 0.3271(3) 0.7243(2) 0.0478(10) Uani 1 1 d . H5SA H 0.7642 0.2937 0.7492 0.072 Uiso 1 1 d G H5SB H 0.7677 0.3799 0.7500 0.072 Uiso 1 1 d G O6S O 0.8257(3) 0.5106(3) 0.7432(2) 0.0627(12) Uani 1 1 d . H6SA H 0.8871 0.5208 0.7397 0.094 Uiso 1 1 d G H6SB H 0.7949 0.4954 0.7033 0.094 Uiso 1 1 d G 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 N1 0.0126(15) 0.0104(14) 0.0166(16) 0.0063(12) 0.0020(12) 0.0040(12) N2 0.0113(15) 0.0097(14) 0.0210(17) 0.0060(13) 0.0001(12) 0.0020(12) C1 0.0089(17) 0.0117(18) 0.026(2) 0.0057(15) 0.0000(15) 0.0012(14) C2 0.0072(16) 0.0106(17) 0.023(2) 0.0058(15) 0.0013(14) 0.0003(13) C3 0.0135(18) 0.0155(18) 0.0173(19) 0.0069(15) -0.0009(14) 0.0029(14) C4 0.0135(18) 0.0150(18) 0.0186(19) 0.0040(15) 0.0011(14) 0.0039(14) C5 0.0067(16) 0.0131(18) 0.0218(19) 0.0061(15) -0.0009(14) 0.0026(13) C6 0.0087(17) 0.0173(19) 0.0169(18) 0.0058(15) -0.0003(14) 0.0021(14) C7 0.0110(17) 0.0153(18) 0.0172(19) 0.0014(15) -0.0001(14) 0.0019(14) C8 0.0104(17) 0.0145(18) 0.021(2) 0.0072(15) -0.0011(14) 0.0029(14) C9 0.0147(18) 0.0168(18) 0.0139(18) 0.0035(15) 0.0017(14) 0.0078(14) C10 0.0168(18) 0.0154(18) 0.0128(18) 0.0038(14) 0.0022(14) 0.0075(15) C11 0.0121(17) 0.0072(16) 0.0167(18) 0.0065(14) 0.0030(14) 0.0046(13) C12 0.0169(18) 0.0141(18) 0.0126(18) 0.0054(14) 0.0031(14) 0.0018(14) C13 0.0178(19) 0.0152(18) 0.0132(18) 0.0056(15) -0.0010(14) 0.0019(15) C14 0.0149(18) 0.0087(16) 0.0146(18) 0.0065(14) 0.0023(14) 0.0043(13) C15 0.0159(19) 0.0162(19) 0.0169(19) 0.0009(15) 0.0012(15) 0.0062(15) C16 0.0162(19) 0.0183(19) 0.0171(19) -0.0001(15) -0.0009(15) 0.0064(15) C17 0.0142(18) 0.0182(19) 0.0178(19) 0.0086(15) 0.0040(15) 0.0048(15) C18 0.0149(18) 0.0200(19) 0.0152(18) 0.0069(15) 0.0025(15) 0.0054(15) N1A 0.0144(16) 0.0142(15) 0.0155(16) 0.0069(13) 0.0027(12) 0.0052(12) N2A 0.0146(16) 0.0109(15) 0.0216(17) 0.0060(13) -0.0020(13) 0.0006(12) C1A 0.0105(18) 0.0157(19) 0.027(2) 0.0064(16) -0.0034(15) -0.0006(14) C2A 0.0088(17) 0.0154(18) 0.022(2) 0.0063(15) -0.0010(14) -0.0008(14) C3A 0.0130(18) 0.021(2) 0.0146(19) 0.0010(15) -0.0016(14) 0.0004(15) C4A 0.0108(17) 0.022(2) 0.0137(18) 0.0061(15) -0.0014(14) 0.0016(15) C5A 0.0096(17) 0.0164(19) 0.0187(19) 0.0067(15) 0.0003(14) 0.0031(14) C6A 0.0130(18) 0.0183(19) 0.0174(19) 0.0042(15) 0.0017(14) 0.0040(14) C7A 0.0155(18) 0.022(2) 0.0153(19) 0.0084(16) -0.0016(14) 0.0027(15) C8A 0.0130(18) 0.0183(19) 0.0196(19) 0.0078(16) 0.0019(15) 0.0047(15) C9A 0.0198(19) 0.0137(18) 0.0117(18) 0.0049(14) -0.0004(14) 0.0038(15) C10A 0.0169(18) 0.0139(18) 0.0136(18) 0.0071(14) 0.0036(14) 0.0038(14) C11A 0.0141(18) 0.0094(17) 0.0156(18) 0.0056(14) 0.0023(14) 0.0054(14) C12A 0.0191(19) 0.0149(18) 0.0140(18) 0.0037(15) 0.0017(15) 0.0067(15) C13A 0.0180(19) 0.022(2) 0.0114(18) 0.0038(15) 0.0020(15) 0.0086(16) C14A 0.0153(18) 0.0091(17) 0.0160(18) 0.0063(14) 0.0005(14) 0.0024(14) C15A 0.0173(19) 0.0197(19) 0.0144(18) 0.0059(15) 0.0012(15) 0.0046(15) C16A 0.0150(18) 0.0181(19) 0.0179(19) 0.0081(15) 0.0026(15) 0.0037(15) C17A 0.021(2) 0.019(2) 0.019(2) 0.0003(16) -0.0016(16) 0.0036(16) C18A 0.020(2) 0.0178(19) 0.0170(19) -0.0012(16) 0.0010(16) 0.0054(16) Zn1 0.0163(3) 0.0421(4) 0.0170(3) 0.0112(2) 0.0039(2) 0.0095(2) Cl1 0.0286(6) 0.0420(6) 0.0285(6) 0.0158(5) 0.0021(4) 0.0091(5) Cl2 0.0280(6) 0.0441(7) 0.0330(6) -0.0019(5) -0.0048(5) 0.0099(5) Cl3 0.0274(5) 0.0654(8) 0.0198(5) 0.0207(5) 0.0069(4) 0.0142(5) O1 0.0121(12) 0.0214(14) 0.0197(14) 0.0106(11) 0.0036(10) 0.0058(10) O2 0.0182(14) 0.0193(14) 0.0168(14) 0.0059(11) 0.0042(11) 0.0071(11) O3 0.0129(13) 0.0229(14) 0.0177(13) 0.0093(11) 0.0086(10) 0.0089(11) O4 0.0106(12) 0.0189(13) 0.0109(12) 0.0021(10) 0.0042(10) 0.0047(10) N3 0.0206(18) 0.045(2) 0.0193(18) 0.0097(16) 0.0033(14) 0.0113(16) N4 0.0120(15) 0.0229(17) 0.0209(17) 0.0120(14) 0.0020(13) 0.0064(13) C19 0.018(2) 0.021(2) 0.021(2) 0.0049(16) -0.0002(16) 0.0074(16) C20 0.0182(19) 0.021(2) 0.0171(19) 0.0038(16) 0.0029(15) 0.0085(16) C21 0.018(2) 0.021(2) 0.018(2) 0.0063(16) 0.0010(15) 0.0073(16) C22 0.024(2) 0.064(4) 0.022(2) 0.001(2) 0.0002(18) 0.012(2) C23 0.029(3) 0.070(4) 0.023(2) 0.003(2) 0.0059(19) 0.017(2) C24 0.0156(18) 0.0147(18) 0.0181(19) 0.0091(15) 0.0026(15) 0.0072(14) C25 0.0168(19) 0.0161(18) 0.0149(18) 0.0058(15) 0.0002(15) 0.0040(15) C26 0.0157(18) 0.0164(18) 0.0185(19) 0.0085(15) 0.0049(15) 0.0050(14) C27 0.020(2) 0.037(2) 0.022(2) 0.0106(19) 0.0000(16) 0.0083(18) C28 0.022(2) 0.036(2) 0.017(2) 0.0068(18) 0.0017(16) 0.0122(18) C29 0.0132(18) 0.025(2) 0.028(2) 0.0165(17) 0.0044(16) 0.0081(16) C30 0.0164(19) 0.019(2) 0.022(2) 0.0095(16) 0.0011(15) 0.0027(15) C31 0.0142(19) 0.022(2) 0.033(2) 0.0141(18) 0.0078(17) 0.0092(16) C32 0.023(2) 0.018(2) 0.028(2) 0.0079(17) 0.0085(17) 0.0072(16) C33 0.024(2) 0.026(2) 0.018(2) 0.0066(17) 0.0066(16) 0.0131(17) C34 0.0170(19) 0.026(2) 0.0173(19) 0.0071(16) 0.0071(15) 0.0106(16) C35 0.0160(19) 0.0173(19) 0.0136(18) 0.0046(15) 0.0044(14) 0.0057(15) C36 0.0173(19) 0.0207(19) 0.0095(17) 0.0026(15) 0.0027(14) 0.0072(15) C37 0.0120(17) 0.0110(17) 0.0139(18) 0.0051(14) 0.0042(14) 0.0056(13) C38 0.0135(18) 0.0162(18) 0.0104(17) 0.0021(14) 0.0010(14) 0.0049(14) C39 0.0108(17) 0.0147(18) 0.0164(18) 0.0036(15) -0.0008(14) 0.0048(14) C40 0.0109(16) 0.0100(16) 0.0146(18) 0.0057(14) 0.0016(14) 0.0038(13) C41 0.0100(17) 0.0057(16) 0.0134(17) 0.0037(13) 0.0012(14) 0.0030(12) Zn1A 0.0205(3) 0.0419(4) 0.0162(3) 0.0069(2) 0.0024(2) 0.0084(3) Cl1A 0.0322(6) 0.0405(6) 0.0271(5) 0.0148(5) 0.0008(4) 0.0070(5) Cl2A 0.0375(6) 0.0474(7) 0.0190(5) 0.0116(5) 0.0066(4) 0.0061(5) Cl3A 0.0352(6) 0.0405(7) 0.0346(6) -0.0038(5) -0.0069(5) 0.0052(5) O1A 0.0176(14) 0.0400(18) 0.0241(16) 0.0159(14) 0.0040(12) 0.0070(13) O2A 0.0210(14) 0.0245(15) 0.0186(14) 0.0071(12) 0.0041(11) 0.0069(12) O3A 0.0163(13) 0.0281(15) 0.0167(13) 0.0087(12) 0.0081(11) 0.0098(11) O4A 0.0126(13) 0.0219(14) 0.0083(12) 0.0011(10) 0.0036(10) 0.0052(10) N3A 0.0251(19) 0.044(2) 0.0179(18) 0.0106(16) 0.0016(15) 0.0115(17) N4A 0.0200(18) 0.045(2) 0.029(2) 0.0248(18) 0.0046(15) 0.0089(16) C19A 0.034(3) 0.099(5) 0.024(3) 0.018(3) 0.007(2) 0.022(3) C20A 0.029(3) 0.088(5) 0.021(2) 0.012(3) -0.001(2) 0.018(3) C21A 0.021(2) 0.023(2) 0.020(2) 0.0070(17) 0.0016(16) 0.0076(16) C22A 0.024(2) 0.0175(19) 0.0161(19) 0.0054(15) 0.0017(16) 0.0085(16) C23A 0.022(2) 0.020(2) 0.018(2) 0.0057(16) -0.0020(16) 0.0082(16) C24A 0.022(2) 0.0170(19) 0.0173(19) 0.0088(15) 0.0006(16) 0.0070(15) C25A 0.028(2) 0.057(3) 0.022(2) 0.007(2) -0.0020(19) 0.011(2) C26A 0.026(3) 0.074(4) 0.030(3) 0.015(3) -0.007(2) 0.006(2) C27A 0.024(2) 0.027(2) 0.025(2) 0.0115(18) 0.0047(17) 0.0072(17) C28A 0.022(2) 0.020(2) 0.018(2) 0.0066(16) 0.0007(16) 0.0018(16) C29A 0.023(2) 0.054(3) 0.043(3) 0.033(3) 0.008(2) 0.016(2) C30A 0.027(2) 0.031(2) 0.032(2) 0.014(2) 0.0011(19) 0.0067(19) C31A 0.020(2) 0.033(2) 0.039(3) 0.020(2) 0.0073(19) 0.0086(18) C32A 0.026(2) 0.025(2) 0.035(3) 0.0108(19) 0.0090(19) 0.0066(18) C33A 0.029(2) 0.031(2) 0.019(2) 0.0067(18) 0.0088(17) 0.0149(19) C34A 0.018(2) 0.029(2) 0.0169(19) 0.0053(17) 0.0074(15) 0.0100(17) C35A 0.0169(19) 0.023(2) 0.0111(18) 0.0027(15) 0.0046(14) 0.0053(15) C36A 0.020(2) 0.024(2) 0.0091(18) 0.0012(15) 0.0027(15) 0.0080(16) C37A 0.0150(18) 0.0123(17) 0.0116(17) 0.0033(14) 0.0036(14) 0.0071(14) C38A 0.0147(18) 0.0170(18) 0.0092(17) 0.0008(14) 0.0007(14) 0.0041(14) C39A 0.0111(17) 0.0154(18) 0.0148(18) 0.0018(15) -0.0003(14) 0.0045(14) C40A 0.0113(17) 0.0106(17) 0.0145(18) 0.0047(14) 0.0010(14) 0.0037(13) C41A 0.0109(17) 0.0066(16) 0.0119(17) 0.0027(13) 0.0016(14) 0.0020(12) Zn2 0.0230(3) 0.0161(3) 0.0143(3) 0.0030(2) 0.0014(2) 0.0022(2) Cl4 0.0284(5) 0.0320(6) 0.0253(5) 0.0086(4) -0.0069(4) 0.0008(4) Cl5 0.0351(6) 0.0196(5) 0.0207(5) 0.0074(4) 0.0089(4) 0.0092(4) Cl6 0.0445(6) 0.0188(5) 0.0138(5) 0.0005(4) -0.0031(4) 0.0042(4) Cl7 0.0339(6) 0.0235(5) 0.0280(5) 0.0079(4) 0.0137(4) 0.0054(4) Zn2A 0.0272(3) 0.0160(3) 0.0163(3) 0.0023(2) 0.0031(2) 0.0024(2) Cl4A 0.0319(6) 0.0395(6) 0.0337(6) 0.0096(5) -0.0064(5) 0.0035(5) Cl5A 0.0381(6) 0.0221(5) 0.0218(5) 0.0077(4) 0.0105(4) 0.0102(4) Cl6A 0.0629(8) 0.0188(5) 0.0175(5) -0.0009(4) 0.0040(5) 0.0056(5) Cl7A 0.0351(6) 0.0286(5) 0.0249(5) 0.0077(4) 0.0108(4) 0.0028(4) O1S 0.042(2) 0.053(2) 0.046(2) 0.0138(19) -0.0038(17) 0.0113(18) O2S 0.096(4) 0.050(3) 0.052(3) 0.022(2) -0.025(2) -0.015(2) O3S 0.0333(19) 0.064(3) 0.039(2) 0.0175(19) -0.0003(16) 0.0059(17) O4S 0.072(3) 0.039(2) 0.052(2) 0.0051(19) 0.006(2) 0.013(2) O5S 0.051(2) 0.048(2) 0.046(2) 0.0126(19) -0.0022(18) 0.017(2) O6S 0.050(2) 0.076(3) 0.056(3) 0.016(2) 0.002(2) 0.012(2) 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' Cl Cl 0.3639 0.7018 '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' O O 0.0492 0.0322 '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 C9 N1 C8 119.3(3) . . C13 N1 C8 119.8(3) . . C13 N1 C9 120.8(3) . . C16 N2 C1 118.8(3) . 2_565 C16 N2 C17 120.5(3) . . C17 N2 C1 120.4(3) . 2_565 N2 C1 H1A 110.1 2_565 . N2 C1 H1B 110.1 2_565 . N2 C1 C2 108.1(3) 2_565 . H1A C1 H1B 108.4 . . C2 C1 H1A 110.1 . . C2 C1 H1B 110.1 . . C3 C2 C1 119.9(4) . . C3 C2 C7 119.8(3) . . C7 C2 C1 120.0(3) . . C2 C3 H3 119.9 . . C2 C3 C4 120.2(4) . . C4 C3 H3 119.9 . . C3 C4 H4 120.0 . . C3 C4 C5 120.0(4) . . C5 C4 H4 120.0 . . C4 C5 C8 119.2(3) . . C6 C5 C4 119.6(3) . . C6 C5 C8 121.0(3) . . C5 C6 H6 119.8 . . C5 C6 C7 120.3(4) . . C7 C6 H6 119.8 . . C2 C7 H7 120.2 . . C6 C7 C2 119.7(4) . . C6 C7 H7 120.2 . . N1 C8 C5 108.5(3) . . N1 C8 H8A 110.0 . . N1 C8 H8B 110.0 . . C5 C8 H8A 110.0 . . C5 C8 H8B 110.0 . . H8A C8 H8B 108.4 . . N1 C9 H9 119.7 . . N1 C9 C10 120.6(3) . . C10 C9 H9 119.7 . . C9 C10 H10 119.8 . . C9 C10 C11 120.4(3) . . C11 C10 H10 119.8 . . C10 C11 C12 117.5(3) . . C10 C11 C14 121.0(3) . . C12 C11 C14 121.4(3) . . C11 C12 H12 119.9 . . C13 C12 C11 120.2(3) . . C13 C12 H12 119.9 . . N1 C13 C12 120.4(3) . . N1 C13 H13 119.8 . . C12 C13 H13 119.8 . . C15 C14 C11 120.7(3) . . C15 C14 C18 116.8(3) . . C18 C14 C11 122.4(3) . . C14 C15 H15 119.5 . . C16 C15 C14 121.0(4) . . C16 C15 H15 119.5 . . N2 C16 C15 120.3(4) . . N2 C16 H16 119.8 . . C15 C16 H16 119.8 . . N2 C17 H17 119.5 . . N2 C17 C18 121.1(4) . . C18 C17 H17 119.5 . . C14 C18 H18 119.9 . . C17 C18 C14 120.2(4) . . C17 C18 H18 119.9 . . C9A N1A C8A 120.2(3) . . C13A N1A C8A 118.8(3) . . C13A N1A C9A 120.9(3) . . C16A N2A C1A 120.3(3) . 2_656 C17A N2A C1A 119.0(3) . 2_656 C17A N2A C16A 120.5(3) . . N2A C1A H1AA 110.0 2_656 . N2A C1A H1AB 110.0 2_656 . N2A C1A C2A 108.5(3) 2_656 . H1AA C1A H1AB 108.4 . . C2A C1A H1AA 110.0 . . C2A C1A H1AB 110.0 . . C3A C2A C1A 120.3(4) . . C7A C2A C1A 120.1(4) . . C7A C2A C3A 119.4(4) . . C2A C3A H3A 120.0 . . C4A C3A C2A 119.9(4) . . C4A C3A H3A 120.0 . . C3A C4A H4A 119.9 . . C3A C4A C5A 120.2(4) . . C5A C4A H4A 119.9 . . C4A C5A C6A 119.7(4) . . C4A C5A C8A 120.8(3) . . C6A C5A C8A 119.4(3) . . C5A C6A H6A 120.0 . . C7A C6A C5A 120.0(4) . . C7A C6A H6A 120.0 . . C2A C7A C6A 120.5(4) . . C2A C7A H7A 119.8 . . C6A C7A H7A 119.8 . . N1A C8A C5A 108.4(3) . . N1A C8A H8AA 110.0 . . N1A C8A H8AB 110.0 . . C5A C8A H8AA 110.0 . . C5A C8A H8AB 110.0 . . H8AA C8A H8AB 108.4 . . N1A C9A H9A 120.0 . . N1A C9A C10A 120.0(3) . . C10A C9A H9A 120.0 . . C9A C10A H10A 119.8 . . C9A C10A C11A 120.4(3) . . C11A C10A H10A 119.8 . . C10A C11A C14A 121.8(3) . . C12A C11A C10A 117.6(3) . . C12A C11A C14A 120.5(3) . . C11A C12A H12A 119.9 . . C13A C12A C11A 120.3(4) . . C13A C12A H12A 119.9 . . N1A C13A C12A 120.6(4) . . N1A C13A H13A 119.7 . . C12A C13A H13A 119.7 . . C15A C14A C11A 122.2(3) . . C18A C14A C11A 120.6(3) . . C18A C14A C15A 117.1(3) . . C14A C15A H15A 120.0 . . C16A C15A C14A 120.0(4) . . C16A C15A H15A 120.0 . . N2A C16A C15A 121.2(4) . . N2A C16A H16A 119.4 . . C15A C16A H16A 119.4 . . N2A C17A H17A 119.9 . . N2A C17A C18A 120.3(4) . . C18A C17A H17A 119.9 . . C14A C18A H18A 119.6 . . C17A C18A C14A 120.9(4) . . C17A C18A H18A 119.6 . . Cl1 Zn1 Cl3 110.64(5) . . Cl2 Zn1 Cl1 118.91(5) . . Cl2 Zn1 Cl3 109.63(5) . . N3 Zn1 Cl1 99.93(12) . . N3 Zn1 Cl2 112.47(12) . . N3 Zn1 Cl3 103.98(11) . . C31 O1 C30 111.6(3) . . C33 O2 C32 110.1(3) . . C35 O3 C34 113.1(3) . . C37 O4 C36 116.6(3) . . C19 N3 Zn1 123.9(3) . . C19 N3 C23 118.6(4) . . C23 N3 Zn1 116.0(3) . . C26 N4 C29 120.6(3) . . C27 N4 C26 120.7(3) . . C27 N4 C29 118.7(3) . . N3 C19 H19 119.0 . . N3 C19 C20 122.0(4) . . C20 C19 H19 119.0 . . C19 C20 H20 120.0 . . C19 C20 C21 120.0(4) . . C21 C20 H20 120.0 . . C20 C21 C22 117.6(4) . . C20 C21 C24 123.9(4) . . C22 C21 C24 118.4(4) . . C21 C22 H22 120.5 . . C23 C22 C21 119.0(4) . . C23 C22 H22 120.5 . . N3 C23 C22 122.5(5) . . N3 C23 H23 118.8 . . C22 C23 H23 118.8 . . C25 C24 C21 123.0(4) . . C28 C24 C21 118.9(4) . . C28 C24 C25 118.1(4) . . C24 C25 H25 120.1 . . C26 C25 C24 119.7(4) . . C26 C25 H25 120.1 . . N4 C26 C25 120.4(4) . . N4 C26 H26 119.8 . . C25 C26 H26 119.8 . . N4 C27 H27 119.5 . . N4 C27 C28 121.0(4) . . C28 C27 H27 119.5 . . C24 C28 H28 120.0 . . C27 C28 C24 120.0(4) . . C27 C28 H28 120.0 . . N4 C29 H29A 109.5 . . N4 C29 H29B 109.5 . . N4 C29 C30 110.8(3) . . H29A C29 H29B 108.1 . . C30 C29 H29A 109.5 . . C30 C29 H29B 109.5 . . O1 C30 C29 111.1(3) . . O1 C30 H30A 109.4 . . O1 C30 H30B 109.4 . . C29 C30 H30A 109.4 . . C29 C30 H30B 109.4 . . H30A C30 H30B 108.0 . . O1 C31 H31A 109.6 . . O1 C31 H31B 109.6 . . O1 C31 C32 110.3(3) . . H31A C31 H31B 108.1 . . C32 C31 H31A 109.6 . . C32 C31 H31B 109.6 . . O2 C32 C31 110.5(3) . . O2 C32 H32A 109.6 . . O2 C32 H32B 109.6 . . C31 C32 H32A 109.6 . . C31 C32 H32B 109.6 . . H32A C32 H32B 108.1 . . O2 C33 H33A 109.4 . . O2 C33 H33B 109.4 . . O2 C33 C34 111.2(3) . . H33A C33 H33B 108.0 . . C34 C33 H33A 109.4 . . C34 C33 H33B 109.4 . . O3 C34 C33 108.1(3) . . O3 C34 H34A 110.1 . . O3 C34 H34B 110.1 . . C33 C34 H34A 110.1 . . C33 C34 H34B 110.1 . . H34A C34 H34B 108.4 . . O3 C35 H35A 109.9 . . O3 C35 H35B 109.9 . . O3 C35 C36 108.9(3) . . H35A C35 H35B 108.3 . . C36 C35 H35A 109.9 . . C36 C35 H35B 109.9 . . O4 C36 C35 108.8(3) . . O4 C36 H36A 109.9 . . O4 C36 H36B 109.9 . . C35 C36 H36A 109.9 . . C35 C36 H36B 109.9 . . H36A C36 H36B 108.3 . . O4 C37 C38 124.6(3) . . O4 C37 C41 114.5(3) . . C38 C37 C41 120.9(3) . . C37 C38 H38 120.3 . . C37 C38 C39 119.5(3) . . C39 C38 H38 120.3 . . C38 C39 H39 119.1 . . C40 C39 C38 121.7(3) . . C40 C39 H39 119.1 . . C39 C40 H40 120.3 . . C39 C40 C41 119.5(3) . 2_565 C41 C40 H40 120.3 2_565 . C40 C41 C37 121.6(3) 2_565 . C41 C41 C37 118.1(4) 2_565 . C41 C41 C40 120.2(4) 2_565 2_565 Cl1A Zn1A Cl2A 110.17(5) . . Cl3A Zn1A Cl1A 117.06(5) . . Cl3A Zn1A Cl2A 110.52(5) . . N3A Zn1A Cl1A 99.82(12) . . N3A Zn1A Cl2A 103.23(11) . . N3A Zn1A Cl3A 114.81(12) . . C30A O1A C31A 112.8(3) . . C33A O2A C32A 109.7(3) . . C35A O3A C34A 113.2(3) . . C37A O4A C36A 116.4(3) . . C19A N3A Zn1A 118.8(3) . . C23A N3A Zn1A 121.7(3) . . C23A N3A C19A 117.9(4) . . C26A N4A C29A 119.5(4) . . C27A N4A C26A 120.1(4) . . C27A N4A C29A 120.4(4) . . N3A C19A H19A 118.4 . . N3A C19A C20A 123.2(5) . . C20A C19A H19A 118.4 . . C19A C20A H20A 120.5 . . C19A C20A C21A 119.0(5) . . C21A C20A H20A 120.5 . . C20A C21A C22A 117.7(4) . . C20A C21A C24A 118.8(4) . . C22A C21A C24A 123.5(4) . . C21A C22A H22A 120.2 . . C23A C22A C21A 119.7(4) . . C23A C22A H22A 120.2 . . N3A C23A C22A 122.2(4) . . N3A C23A H23A 118.9 . . C22A C23A H23A 118.9 . . C25A C24A C21A 119.9(4) . . C25A C24A C28A 117.3(4) . . C28A C24A C21A 122.8(4) . . C24A C25A H25A 120.0 . . C26A C25A C24A 120.1(5) . . C26A C25A H25A 120.0 . . N4A C26A C25A 120.8(5) . . N4A C26A H26A 119.6 . . C25A C26A H26A 119.6 . . N4A C27A H27A 119.6 . . N4A C27A C28A 120.9(4) . . C28A C27A H27A 119.6 . . C24A C28A H28A 120.0 . . C27A C28A C24A 120.0(4) . . C27A C28A H28A 120.0 . . N4A C29A H29C 109.6 . . N4A C29A H29D 109.6 . . N4A C29A C30A 110.3(4) . . H29C C29A H29D 108.1 . . C30A C29A H29C 109.6 . . C30A C29A H29D 109.6 . . O1A C30A C29A 110.2(4) . . O1A C30A H30C 109.6 . . O1A C30A H30D 109.6 . . C29A C30A H30C 109.6 . . C29A C30A H30D 109.6 . . H30C C30A H30D 108.1 . . O1A C31A H31C 109.5 . . O1A C31A H31D 109.5 . . O1A C31A C32A 110.6(4) . . H31C C31A H31D 108.1 . . C32A C31A H31C 109.5 . . C32A C31A H31D 109.5 . . O2A C32A C31A 110.8(4) . . O2A C32A H32C 109.5 . . O2A C32A H32D 109.5 . . C31A C32A H32C 109.5 . . C31A C32A H32D 109.5 . . H32C C32A H32D 108.1 . . O2A C33A H33C 109.3 . . O2A C33A H33D 109.3 . . O2A C33A C34A 111.6(3) . . H33C C33A H33D 108.0 . . C34A C33A H33C 109.3 . . C34A C33A H33D 109.3 . . O3A C34A C33A 108.0(3) . . O3A C34A H34C 110.1 . . O3A C34A H34D 110.1 . . C33A C34A H34C 110.1 . . C33A C34A H34D 110.1 . . H34C C34A H34D 108.4 . . O3A C35A H35C 110.0 . . O3A C35A H35D 110.0 . . O3A C35A C36A 108.4(3) . . H35C C35A H35D 108.4 . . C36A C35A H35C 110.0 . . C36A C35A H35D 110.0 . . O4A C36A C35A 108.4(3) . . O4A C36A H36C 110.0 . . O4A C36A H36D 110.0 . . C35A C36A H36C 110.0 . . C35A C36A H36D 110.0 . . H36C C36A H36D 108.4 . . O4A C37A C38A 124.4(3) . . O4A C37A C41A 114.5(3) . . C38A C37A C41A 121.1(3) . . C37A C38A H38A 120.3 . . C37A C38A C39A 119.4(3) . . C39A C38A H38A 120.3 . . C38A C39A H39A 119.2 . . C40A C39A C38A 121.6(3) . . C40A C39A H39A 119.2 . . C39A C40A H40A 120.2 . . C39A C40A C41A 119.5(3) . 2_656 C41A C40A H40A 120.2 2_656 . C40A C41A C37A 121.7(3) 2_656 . C40A C41A C41A 120.4(4) 2_656 2_656 C41A C41A C37A 118.0(4) 2_656 . Cl4 Zn2 Cl5 109.11(4) . . Cl4 Zn2 Cl6 112.36(5) . . Cl4 Zn2 Cl7 109.72(5) . . Cl6 Zn2 Cl5 110.37(4) . . Cl6 Zn2 Cl7 109.37(4) . . Cl7 Zn2 Cl5 105.70(4) . . Cl4A Zn2A Cl5A 107.90(5) . . Cl4A Zn2A Cl6A 112.56(5) . . Cl4A Zn2A Cl7A 107.91(5) . . Cl5A Zn2A Cl7A 107.34(5) . . Cl6A Zn2A Cl5A 110.57(4) . . Cl6A Zn2A Cl7A 110.37(5) . . H3SA O3S H3SB 109.39(18) . . H5SA O5S H5SB 109.5 . . H6SA O6S H6SB 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C8 1.495(5) . N1 C9 1.352(5) . N1 C13 1.349(5) . N2 C1 1.494(5) 2_565 N2 C16 1.345(5) . N2 C17 1.351(5) . C1 N2 1.494(5) 2_565 C1 H1A 0.9900 . C1 H1B 0.9900 . C1 C2 1.515(5) . C2 C3 1.390(6) . C2 C7 1.397(6) . C3 H3 0.9500 . C3 C4 1.390(5) . C4 H4 0.9500 . C4 C5 1.394(6) . C5 C6 1.392(6) . C5 C8 1.516(5) . C6 H6 0.9500 . C6 C7 1.392(6) . C7 H7 0.9500 . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 H9 0.9500 . C9 C10 1.375(5) . C10 H10 0.9500 . C10 C11 1.395(5) . C11 C12 1.403(5) . C11 C14 1.484(5) . C12 H12 0.9500 . C12 C13 1.379(5) . C13 H13 0.9500 . C14 C15 1.396(5) . C14 C18 1.407(5) . C15 H15 0.9500 . C15 C16 1.379(6) . C16 H16 0.9500 . C17 H17 0.9500 . C17 C18 1.372(5) . C18 H18 0.9500 . N1A C8A 1.494(5) . N1A C9A 1.356(5) . N1A C13A 1.350(5) . N2A C1A 1.496(5) 2_656 N2A C16A 1.349(5) . N2A C17A 1.347(5) . C1A N2A 1.496(5) 2_656 C1A H1AA 0.9900 . C1A H1AB 0.9900 . C1A C2A 1.508(5) . C2A C3A 1.405(6) . C2A C7A 1.387(6) . C3A H3A 0.9500 . C3A C4A 1.386(6) . C4A H4A 0.9500 . C4A C5A 1.393(6) . C5A C6A 1.394(6) . C5A C8A 1.519(5) . C6A H6A 0.9500 . C6A C7A 1.389(6) . C7A H7A 0.9500 . C8A H8AA 0.9900 . C8A H8AB 0.9900 . C9A H9A 0.9500 . C9A C10A 1.380(6) . C10A H10A 0.9500 . C10A C11A 1.401(5) . C11A C12A 1.395(5) . C11A C14A 1.488(5) . C12A H12A 0.9500 . C12A C13A 1.376(6) . C13A H13A 0.9500 . C14A C15A 1.401(5) . C14A C18A 1.397(5) . C15A H15A 0.9500 . C15A C16A 1.373(6) . C16A H16A 0.9500 . C17A H17A 0.9500 . C17A C18A 1.376(6) . C18A H18A 0.9500 . Zn1 Cl1 2.2548(13) . Zn1 Cl2 2.2143(13) . Zn1 Cl3 2.2718(12) . Zn1 N3 2.054(4) . O1 C30 1.426(5) . O1 C31 1.424(5) . O2 C32 1.430(5) . O2 C33 1.419(5) . O3 C34 1.434(5) . O3 C35 1.423(5) . O4 C36 1.445(4) . O4 C37 1.368(4) . N3 C19 1.339(6) . N3 C23 1.342(6) . N4 C26 1.344(5) . N4 C27 1.342(6) . N4 C29 1.482(5) . C19 H19 0.9500 . C19 C20 1.382(6) . C20 H20 0.9500 . C20 C21 1.385(6) . C21 C22 1.401(6) . C21 C24 1.478(5) . C22 H22 0.9500 . C22 C23 1.382(7) . C23 H23 0.9500 . C24 C25 1.398(5) . C24 C28 1.385(6) . C25 H25 0.9500 . C25 C26 1.379(6) . C26 H26 0.9500 . C27 H27 0.9500 . C27 C28 1.369(6) . C28 H28 0.9500 . C29 H29A 0.9900 . C29 H29B 0.9900 . C29 C30 1.525(5) . C30 H30A 0.9900 . C30 H30B 0.9900 . C31 H31A 0.9900 . C31 H31B 0.9900 . C31 C32 1.495(6) . C32 H32A 0.9900 . C32 H32B 0.9900 . C33 H33A 0.9900 . C33 H33B 0.9900 . C33 C34 1.505(6) . C34 H34A 0.9900 . C34 H34B 0.9900 . C35 H35A 0.9900 . C35 H35B 0.9900 . C35 C36 1.502(5) . C36 H36A 0.9900 . C36 H36B 0.9900 . C37 C38 1.372(5) . C37 C41 1.436(5) . C38 H38 0.9500 . C38 C39 1.419(5) . C39 H39 0.9500 . C39 C40 1.366(5) . C40 H40 0.9500 . C40 C41 1.421(5) 2_565 C41 C40 1.421(5) 2_565 C41 C41 1.420(7) 2_565 Zn1A Cl1A 2.2608(14) . Zn1A Cl2A 2.2707(12) . Zn1A Cl3A 2.2084(13) . Zn1A N3A 2.054(4) . O1A C30A 1.429(6) . O1A C31A 1.433(6) . O2A C32A 1.429(5) . O2A C33A 1.416(5) . O3A C34A 1.432(5) . O3A C35A 1.427(5) . O4A C36A 1.446(4) . O4A C37A 1.368(5) . N3A C19A 1.347(7) . N3A C23A 1.335(6) . N4A C26A 1.349(7) . N4A C27A 1.344(6) . N4A C29A 1.495(6) . C19A H19A 0.9500 . C19A C20A 1.368(8) . C20A H20A 0.9500 . C20A C21A 1.388(7) . C21A C22A 1.393(6) . C21A C24A 1.475(6) . C22A H22A 0.9500 . C22A C23A 1.380(6) . C23A H23A 0.9500 . C24A C25A 1.394(6) . C24A C28A 1.398(6) . C25A H25A 0.9500 . C25A C26A 1.370(7) . C26A H26A 0.9500 . C27A H27A 0.9500 . C27A C28A 1.371(6) . C28A H28A 0.9500 . C29A H29C 0.9900 . C29A H29D 0.9900 . C29A C30A 1.507(7) . C30A H30C 0.9900 . C30A H30D 0.9900 . C31A H31C 0.9900 . C31A H31D 0.9900 . C31A C32A 1.494(7) . C32A H32C 0.9900 . C32A H32D 0.9900 . C33A H33C 0.9900 . C33A H33D 0.9900 . C33A C34A 1.512(6) . C34A H34C 0.9900 . C34A H34D 0.9900 . C35A H35C 0.9900 . C35A H35D 0.9900 . C35A C36A 1.506(5) . C36A H36C 0.9900 . C36A H36D 0.9900 . C37A C38A 1.374(5) . C37A C41A 1.436(5) . C38A H38A 0.9500 . C38A C39A 1.421(5) . C39A H39A 0.9500 . C39A C40A 1.369(5) . C40A H40A 0.9500 . C40A C41A 1.420(5) 2_656 C41A C40A 1.420(5) 2_656 C41A C41A 1.422(7) 2_656 Zn2 Cl4 2.2472(12) . Zn2 Cl5 2.2902(11) . Zn2 Cl6 2.2613(11) . Zn2 Cl7 2.2871(11) . Zn2A Cl4A 2.2422(13) . Zn2A Cl5A 2.2877(11) . Zn2A Cl6A 2.2648(12) . Zn2A Cl7A 2.2895(12) . O3S H3SA 0.8701(10) . O3S H3SB 0.8700(10) . O5S H5SA 0.8699 . O5S H5SB 0.8699 . O6S H6SA 0.8699 . O6S H6SB 0.8705 . 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 N1 C9 C10 C11 0.0(6) . . N2 C1 C2 C3 83.7(4) 2_565 . N2 C1 C2 C7 -91.0(4) 2_565 . N2 C17 C18 C14 0.5(6) . . C1 N2 C16 C15 172.3(3) 2_565 . C1 N2 C17 C18 -172.5(3) 2_565 . C1 C2 C3 C4 -169.9(3) . . C1 C2 C7 C6 170.5(3) . . C2 C3 C4 C5 -0.3(5) . . C3 C2 C7 C6 -4.2(5) . . C3 C4 C5 C6 -5.1(5) . . C3 C4 C5 C8 170.1(3) . . C4 C5 C6 C7 5.8(5) . . C4 C5 C8 N1 -86.9(4) . . C5 C6 C7 C2 -1.1(5) . . C6 C5 C8 N1 88.3(4) . . C7 C2 C3 C4 4.9(5) . . C8 N1 C9 C10 -174.2(3) . . C8 N1 C13 C12 174.8(3) . . C8 C5 C6 C7 -169.3(3) . . C9 N1 C8 C5 91.9(4) . . C9 N1 C13 C12 -1.3(5) . . C9 C10 C11 C12 -2.5(5) . . C9 C10 C11 C14 174.9(3) . . C10 C11 C12 C13 3.1(5) . . C10 C11 C14 C15 -1.0(5) . . C10 C11 C14 C18 -178.7(3) . . C11 C12 C13 N1 -1.3(6) . . C11 C14 C15 C16 -176.3(3) . . C11 C14 C18 C17 176.0(3) . . C12 C11 C14 C15 176.2(3) . . C12 C11 C14 C18 -1.5(5) . . C13 N1 C8 C5 -84.3(4) . . C13 N1 C9 C10 1.9(5) . . C14 C11 C12 C13 -174.2(3) . . C14 C15 C16 N2 0.1(6) . . C15 C14 C18 C17 -1.8(5) . . C16 N2 C17 C18 1.2(6) . . C17 N2 C16 C15 -1.5(6) . . C18 C14 C15 C16 1.5(5) . . N1A C9A C10A C11A 0.7(5) . . N2A C1A C2A C3A 89.2(4) 2_656 . N2A C1A C2A C7A -85.9(4) 2_656 . N2A C17A C18A C14A 0.8(6) . . C1A N2A C16A C15A 172.8(3) 2_656 . C1A N2A C17A C18A -173.3(4) 2_656 . C1A C2A C3A C4A -170.8(3) . . C1A C2A C7A C6A 169.8(3) . . C2A C3A C4A C5A 1.1(6) . . C3A C2A C7A C6A -5.3(6) . . C3A C4A C5A C6A -5.7(5) . . C3A C4A C5A C8A 169.1(3) . . C4A C5A C6A C7A 4.8(5) . . C4A C5A C8A N1A -85.7(4) . . C5A C6A C7A C2A 0.7(6) . . C6A C5A C8A N1A 89.2(4) . . C7A C2A C3A C4A 4.4(5) . . C8A N1A C9A C10A -174.0(3) . . C8A N1A C13A C12A 174.4(3) . . C8A C5A C6A C7A -170.1(3) . . C9A N1A C8A C5A 89.2(4) . . C9A N1A C13A C12A -1.7(6) . . C9A C10A C11A C12A -3.5(5) . . C9A C10A C11A C14A 174.3(3) . . C10A C11A C12A C13A 3.8(5) . . C10A C11A C14A C15A -8.0(5) . . C10A C11A C14A C18A 174.5(4) . . C11A C12A C13A N1A -1.3(6) . . C11A C14A C15A C16A -176.0(3) . . C11A C14A C18A C17A 175.7(4) . . C12A C11A C14A C15A 169.8(4) . . C12A C11A C14A C18A -7.7(5) . . C13A N1A C8A C5A -86.9(4) . . C13A N1A C9A C10A 1.9(5) . . C14A C11A C12A C13A -174.0(3) . . C14A C15A C16A N2A 0.0(6) . . C15A C14A C18A C17A -2.0(6) . . C16A N2A C17A C18A 0.9(6) . . C17A N2A C16A C15A -1.3(6) . . C18A C14A C15A C16A 1.5(5) . . Zn1 N3 C19 C20 168.9(3) . . Zn1 N3 C23 C22 -171.2(5) . . O1 C31 C32 O2 63.0(4) . . O2 C33 C34 O3 -68.5(4) . . O3 C35 C36 O4 74.9(4) . . O4 C37 C38 C39 178.2(3) . . O4 C37 C41 C40 1.5(5) . 2_565 O4 C37 C41 C41 -178.5(4) . 2_565 N3 C19 C20 C21 1.0(6) . . N4 C27 C28 C24 1.4(7) . . N4 C29 C30 O1 -76.5(4) . . C19 N3 C23 C22 -4.8(8) . . C19 C20 C21 C22 -4.4(6) . . C19 C20 C21 C24 179.5(4) . . C20 C21 C22 C23 3.4(8) . . C20 C21 C24 C25 15.8(6) . . C20 C21 C24 C28 -162.2(4) . . C21 C22 C23 N3 1.3(9) . . C21 C24 C25 C26 -179.6(4) . . C21 C24 C28 C27 178.6(4) . . C22 C21 C24 C25 -160.3(4) . . C22 C21 C24 C28 21.7(6) . . C23 N3 C19 C20 3.7(7) . . C24 C21 C22 C23 179.7(5) . . C24 C25 C26 N4 0.9(6) . . C25 C24 C28 C27 0.5(6) . . C26 N4 C27 C28 -2.3(6) . . C26 N4 C29 C30 73.4(5) . . C27 N4 C26 C25 1.1(6) . . C27 N4 C29 C30 -109.0(4) . . C28 C24 C25 C26 -1.7(6) . . C29 N4 C26 C25 178.6(3) . . C29 N4 C27 C28 -179.8(4) . . C30 O1 C31 C32 179.5(3) . . C31 O1 C30 C29 -92.7(4) . . C32 O2 C33 C34 175.4(3) . . C33 O2 C32 C31 173.0(3) . . C34 O3 C35 C36 167.9(3) . . C35 O3 C34 C33 -164.0(3) . . C36 O4 C37 C38 -0.2(5) . . C36 O4 C37 C41 179.0(3) . . C37 O4 C36 C35 -173.2(3) . . C37 C38 C39 C40 0.5(6) . . C38 C37 C41 C40 -179.2(3) . 2_565 C38 C37 C41 C41 0.7(6) . 2_565 C38 C39 C40 C41 0.3(5) . 2_565 C41 C37 C38 C39 -1.0(5) . . Zn1A N3A C19A C20A 162.1(6) . . Zn1A N3A C23A C22A -161.9(3) . . O1A C31A C32A O2A -62.9(5) . . O2A C33A C34A O3A 71.1(4) . . O3A C35A C36A O4A -73.3(4) . . O4A C37A C38A C39A -178.4(3) . . O4A C37A C41A C40A -1.5(5) . 2_656 O4A C37A C41A C41A 178.7(4) . 2_656 N3A C19A C20A C21A -0.3(11) . . N4A C27A C28A C24A 0.9(6) . . N4A C29A C30A O1A 71.4(5) . . C19A N3A C23A C22A 3.5(7) . . C19A C20A C21A C22A 4.3(9) . . C19A C20A C21A C24A -177.2(5) . . C20A C21A C22A C23A -4.4(7) . . C20A C21A C24A C25A 17.0(7) . . C20A C21A C24A C28A -163.2(5) . . C21A C22A C23A N3A 0.5(6) . . C21A C24A C25A C26A -174.2(5) . . C21A C24A C28A C27A 173.2(4) . . C22A C21A C24A C25A -164.7(4) . . C22A C21A C24A C28A 15.1(6) . . C23A N3A C19A C20A -3.6(10) . . C24A C21A C22A C23A 177.2(4) . . C24A C25A C26A N4A 1.1(9) . . C25A C24A C28A C27A -7.0(6) . . C26A N4A C27A C28A 6.5(7) . . C26A N4A C29A C30A 94.5(5) . . C27A N4A C26A C25A -7.6(8) . . C27A N4A C29A C30A -85.7(6) . . C28A C24A C25A C26A 6.0(7) . . C29A N4A C26A C25A 172.2(5) . . C29A N4A C27A C28A -173.3(4) . . C30A O1A C31A C32A 178.8(4) . . C31A O1A C30A C29A 93.7(4) . . C32A O2A C33A C34A -175.5(3) . . C33A O2A C32A C31A -173.4(4) . . C34A O3A C35A C36A -165.7(3) . . C35A O3A C34A C33A 163.8(3) . . C36A O4A C37A C38A 0.5(5) . . C36A O4A C37A C41A -178.8(3) . . C37A O4A C36A C35A 171.4(3) . . C37A C38A C39A C40A -0.3(6) . . C38A C37A C41A C40A 179.2(3) . 2_656 C38A C37A C41A C41A -0.6(6) . 2_656 C38A C39A C40A C41A -0.5(5) . 2_656 C41A C37A C38A C39A 0.9(6) . .