#------------------------------------------------------------------------------ #$Date: 2021-11-06 03:30:31 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270338 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061053.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_7061053 loop_ _publ_author_name 'Naskar, Tilak' 'Pal, Nabhendu' 'Majumdar, Amit' _publ_section_title ; Synthesis and Redox Reactions of Binuclear Zinc(II)-thiolate Complexes with Elemental Sulfur ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ03012D _journal_year 2021 _chemical_formula_moiety 'C50 H54 N10 O2 S Zn2, 2(Cl O4), C3 H7 N O, 1[C3H7NO]' _chemical_formula_sum 'C56 H68 Cl2 N12 O12 S Zn2' _chemical_formula_weight 1334.92 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-09-28 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-11-05 deposited with the CCDC. 2021-11-05 downloaded from the CCDC. ; _cell_angle_alpha 99.629(4) _cell_angle_beta 101.399(4) _cell_angle_gamma 115.316(4) _cell_formula_units_Z 2 _cell_length_a 13.2634(16) _cell_length_b 13.5038(16) _cell_length_c 19.653(3) _cell_measurement_reflns_used 13588 _cell_measurement_temperature 148(2) _cell_measurement_theta_max 25.08 _cell_measurement_theta_min 2.36 _cell_volume 2990.6(7) _computing_cell_refinement 'SAINT v8.38A (Bruker, 2016)' _computing_data_collection 'APEX2 v2017.3-0 (Bruker-Axs,2016)' _computing_data_reduction 'SAINT v8.38A (Bruker, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXD (Sheldrick, 2015)' _diffrn_ambient_temperature 148.07 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker D8VENTURE with PHOTON II Detector' _diffrn_measurement_method 'phi, omega and kappa scan' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0730 _diffrn_reflns_av_unetI/netI 0.0881 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 26120 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.092 _diffrn_reflns_theta_max 25.092 _diffrn_reflns_theta_min 2.205 _diffrn_source_type Micro-focus _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.992 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.3176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1528 before and 0.0912 after correction. The Ratio of minimum to maximum transmission is 0.4262. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1308 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.743 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 733 _refine_ls_number_reflns 10507 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0550 _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^)+(0.0690P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1402 _refine_ls_wR_factor_ref 0.1470 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8665 _reflns_number_total 10507 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj03012d2.cif _cod_data_source_block Zn2SCOPh _cod_original_cell_volume 2990.5(7) _cod_original_sg_symbol_H-M P-1 _cod_database_code 7061053 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.842 _shelx_estimated_absorpt_t_min 0.811 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N11-C51A \\sim N11-C51B \\sim N11-C52A \\sim N11-C52B with sigma of 0.02 N11-C53B \\sim N11-C53A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C53A) = Uanis(C53B) Uanis(C51A) = Uanis(C51B) = Uanis(C52A) = Uanis(C52B) 4. Others Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=Sof(H52E)= Sof(H52F)=Sof(C53B)=Sof(H53B)=1-FVAR(1) Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)= Sof(H52C)=Sof(C53A)=Sof(H53A)=FVAR(1) 5.a Ternary CH refined with riding coordinates: C1(H1) 5.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B) 5.c Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19), C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53A(H53A), C53B(H53B) 5.d Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B, H43C), C51A(H51A,H51B,H51C), C51B(H51D,H51E,H51F), C52A(H52A,H52B,H52C), C52B(H52D,H52E,H52F) ; _shelx_res_file ; TITL mo_am270921_1_0m_a.res in P-1 mo_am270921_1_0m.res created by SHELXL-2018/3 at 17:50:36 on 28-Sep-2021 REM Old TITL mo_AM270921_1_0m in P-1 REM SHELXT solution in P-1 REM R1 0.119, Rweak 0.006, Alpha 0.099, Orientation as input REM Formula found by SHELXT: C57 N9 O12 Cl3 Zn2 CELL 0.71073 13.2634 13.5038 19.6525 99.629 101.399 115.316 ZERR 2 0.0016 0.0016 0.0026 0.004 0.004 0.004 LATT 1 SFAC C H Cl N O S Zn UNIT 106 122 4 22 22 2 4 SADI N11 C51A N11 C51B N11 C52A N11 C52B SADI N11 C53B N11 C53A EADP C53A C53B EADP C51A C51B C52A C52B L.S. 10 PLAN 5 SIZE 0.22 0.2 0.18 TEMP -125.08 BOND $H CONF list 4 fmap 2 53 acta ABIN REM REM REM WGHT 0.069000 0.393300 FVAR 0.51698 0.74873 ZN1 7 0.388370 0.535597 0.791107 11.00000 0.02454 0.02280 = 0.02147 0.00859 0.00928 0.01303 ZN2 7 0.243843 0.326317 0.623029 11.00000 0.02479 0.02358 = 0.02134 0.00837 0.00850 0.01361 S1 6 0.526615 0.468346 0.779456 11.00000 0.03094 0.03475 = 0.03648 0.00233 0.00835 0.01956 O1 5 0.259828 0.448692 0.699738 11.00000 0.02720 0.02562 = 0.02458 0.00643 0.00917 0.01636 O2 5 0.374962 0.295372 0.665901 11.00000 0.02905 0.03557 = 0.03664 0.00696 0.00024 0.02000 N1 4 0.264964 0.615784 0.808557 11.00000 0.02778 0.02339 = 0.02331 0.00876 0.00967 0.01332 N2 4 0.488792 0.707342 0.800548 11.00000 0.02479 0.02362 = 0.02448 0.00927 0.00660 0.01008 N3 4 0.497142 0.867923 0.779155 11.00000 0.03227 0.02505 = 0.03352 0.01360 0.00391 0.01053 N4 4 0.344461 0.491006 0.879883 11.00000 0.03079 0.02550 = 0.02446 0.00979 0.01124 0.01498 N5 4 0.261580 0.502421 0.967277 11.00000 0.03063 0.03217 = 0.02188 0.00828 0.01162 0.01315 N6 4 0.088652 0.344616 0.566110 11.00000 0.02164 0.02521 = 0.02127 0.00820 0.00810 0.01119 N7 4 0.277969 0.354021 0.529300 11.00000 0.02253 0.02513 = 0.02400 0.00976 0.00918 0.01275 N8 4 0.260069 0.432548 0.439815 11.00000 0.02437 0.02569 = 0.02412 0.01052 0.00945 0.01106 N9 4 0.110396 0.168856 0.606930 11.00000 0.03008 0.02353 = 0.02609 0.01014 0.01162 0.01286 N10 4 -0.077839 0.040567 0.558112 11.00000 0.03222 0.02254 = 0.02857 0.00468 0.01399 0.00932 C1 1 0.178572 0.490479 0.684595 11.00000 0.02585 0.02841 = 0.02626 0.00941 0.01127 0.01688 AFIX 13 H1 2 0.213022 0.557430 0.665293 11.00000 -1.20000 AFIX 0 C2 1 0.153993 0.528629 0.754093 11.00000 0.02547 0.02839 = 0.02742 0.00837 0.00989 0.01539 AFIX 23 H2A 2 0.099914 0.560798 0.744298 11.00000 -1.20000 H2B 2 0.116505 0.462308 0.772554 11.00000 -1.20000 AFIX 0 C3 1 0.309887 0.728165 0.793492 11.00000 0.03642 0.02321 = 0.02790 0.00990 0.01115 0.01686 AFIX 23 H3A 2 0.307088 0.784282 0.831535 11.00000 -1.20000 H3B 2 0.260213 0.721385 0.746332 11.00000 -1.20000 AFIX 0 C4 1 0.432195 0.768129 0.791821 11.00000 0.02771 0.02657 = 0.02332 0.00789 0.00591 0.01209 C5 1 0.598798 0.773041 0.793051 11.00000 0.03012 0.02936 = 0.02340 0.00925 0.00723 0.01141 C6 1 0.695399 0.755464 0.798729 11.00000 0.02904 0.03475 = 0.03199 0.00838 0.01033 0.01275 AFIX 43 H6 2 0.695744 0.690872 0.811661 11.00000 -1.20000 AFIX 0 C7 1 0.791292 0.835280 0.784903 11.00000 0.02999 0.04693 = 0.03789 0.00446 0.00798 0.01198 AFIX 43 H7 2 0.858184 0.824618 0.787977 11.00000 -1.20000 AFIX 0 C8 1 0.792131 0.930689 0.766625 11.00000 0.03702 0.03678 = 0.04430 0.01165 0.01627 0.00081 AFIX 43 H8 2 0.858895 0.982434 0.756319 11.00000 -1.20000 AFIX 0 C9 1 0.699774 0.952263 0.763040 11.00000 0.04217 0.02752 = 0.04021 0.01161 0.01083 0.00414 AFIX 43 H9 2 0.701011 1.017971 0.751026 11.00000 -1.20000 AFIX 0 C10 1 0.604106 0.873224 0.777857 11.00000 0.03429 0.02537 = 0.02608 0.00657 0.00499 0.00703 C11 1 0.460533 0.951993 0.764080 11.00000 0.04903 0.02580 = 0.04771 0.01761 0.00762 0.01873 AFIX 23 H11A 2 0.375771 0.920125 0.758112 11.00000 -1.20000 H11B 2 0.473092 0.966364 0.717899 11.00000 -1.20000 AFIX 0 C12 1 0.526715 1.064680 0.823697 11.00000 0.06121 0.02906 = 0.05436 0.01023 0.01086 0.01945 AFIX 137 H12A 2 0.499734 1.118104 0.810671 11.00000 -1.50000 H12B 2 0.610680 1.097062 0.829600 11.00000 -1.50000 H12C 2 0.512372 1.051480 0.869231 11.00000 -1.50000 AFIX 0 C13 1 0.260788 0.623575 0.883338 11.00000 0.03970 0.03587 = 0.02143 0.00858 0.01327 0.02355 AFIX 23 H13A 2 0.182026 0.609613 0.885470 11.00000 -1.20000 H13B 2 0.318509 0.701176 0.915106 11.00000 -1.20000 AFIX 0 C14 1 0.287700 0.537269 0.909000 11.00000 0.02602 0.02411 = 0.02135 0.00570 0.00707 0.01091 C15 1 0.359918 0.421519 0.922439 11.00000 0.02703 0.02431 = 0.02520 0.01104 0.00629 0.00947 C16 1 0.412486 0.352245 0.916587 11.00000 0.03697 0.03047 = 0.03327 0.01218 0.01018 0.01647 AFIX 43 H16 2 0.446753 0.345788 0.879074 11.00000 -1.20000 AFIX 0 C17 1 0.412964 0.292785 0.967759 11.00000 0.04562 0.03316 = 0.04320 0.01755 0.00796 0.02188 AFIX 43 H17 2 0.448158 0.244575 0.965166 11.00000 -1.20000 AFIX 0 C18 1 0.362609 0.302468 1.023102 11.00000 0.03985 0.03964 = 0.03256 0.01918 0.00072 0.01285 AFIX 43 H18 2 0.365092 0.260851 1.057316 11.00000 -1.20000 AFIX 0 C19 1 0.309831 0.370000 1.029579 11.00000 0.03834 0.03684 = 0.02349 0.01258 0.00731 0.00819 AFIX 43 H19 2 0.275931 0.376279 1.067308 11.00000 -1.20000 AFIX 0 C20 1 0.308574 0.429245 0.977580 11.00000 0.02842 0.02533 = 0.02605 0.00853 0.00486 0.00797 C21 1 0.198965 0.536164 1.011703 11.00000 0.04113 0.04761 = 0.02618 0.01165 0.01886 0.02025 AFIX 23 H21A 2 0.161232 0.475195 1.034180 11.00000 -1.20000 H21B 2 0.136630 0.544762 0.980418 11.00000 -1.20000 AFIX 0 C22 1 0.279631 0.647184 1.070461 11.00000 0.06530 0.05513 = 0.03863 0.00515 0.02384 0.03211 AFIX 137 H22A 2 0.314437 0.708487 1.048336 11.00000 -1.50000 H22B 2 0.341776 0.639161 1.101360 11.00000 -1.50000 H22C 2 0.234961 0.665856 1.099768 11.00000 -1.50000 AFIX 0 C23 1 0.063839 0.397852 0.628325 11.00000 0.02070 0.02800 = 0.02133 0.00777 0.00871 0.01334 AFIX 23 H23A 2 0.020600 0.338866 0.650596 11.00000 -1.20000 H23B 2 0.014300 0.432079 0.611458 11.00000 -1.20000 AFIX 0 C24 1 0.126885 0.417702 0.518673 11.00000 0.02801 0.02997 = 0.02368 0.01375 0.00965 0.01666 AFIX 23 H24A 2 0.156817 0.498735 0.544954 11.00000 -1.20000 H24B 2 0.060329 0.395853 0.475645 11.00000 -1.20000 AFIX 0 C25 1 0.222654 0.401693 0.495679 11.00000 0.02288 0.02344 = 0.01980 0.00662 0.00566 0.00773 C26 1 0.356772 0.351303 0.492524 11.00000 0.02294 0.02142 = 0.02313 0.00544 0.00878 0.00656 C27 1 0.435020 0.307971 0.502853 11.00000 0.02259 0.02723 = 0.02776 0.00665 0.00578 0.01028 AFIX 43 H27 2 0.443652 0.275073 0.541286 11.00000 -1.20000 AFIX 0 C28 1 0.499736 0.314712 0.454921 11.00000 0.03033 0.03242 = 0.03238 0.00398 0.01074 0.01365 AFIX 43 H28 2 0.554070 0.286073 0.460704 11.00000 -1.20000 AFIX 0 C29 1 0.487000 0.362605 0.398305 11.00000 0.03103 0.03274 = 0.03282 0.00304 0.01658 0.01193 AFIX 43 H29 2 0.532424 0.364828 0.366221 11.00000 -1.20000 AFIX 0 C30 1 0.410963 0.406692 0.387356 11.00000 0.03356 0.03279 = 0.02531 0.00921 0.01438 0.00945 AFIX 43 H30 2 0.403743 0.440447 0.349201 11.00000 -1.20000 AFIX 0 C31 1 0.344857 0.399210 0.435343 11.00000 0.02607 0.02618 = 0.02458 0.00729 0.00867 0.01159 C32 1 0.228083 0.499939 0.396849 11.00000 0.03858 0.03327 = 0.03013 0.01664 0.01465 0.01930 AFIX 23 H32A 2 0.297938 0.552035 0.385487 11.00000 -1.20000 H32B 2 0.203743 0.547538 0.426341 11.00000 -1.20000 AFIX 0 C33 1 0.131468 0.428071 0.327633 11.00000 0.04115 0.03889 = 0.03694 0.02035 0.01052 0.01737 AFIX 137 H33A 2 0.155190 0.381309 0.297802 11.00000 -1.50000 H33B 2 0.114942 0.477659 0.301320 11.00000 -1.50000 H33C 2 0.061011 0.378188 0.338454 11.00000 -1.50000 AFIX 0 C34 1 -0.006497 0.228326 0.526427 11.00000 0.02640 0.02730 = 0.02561 0.00609 0.00515 0.01239 AFIX 23 H34A 2 -0.004777 0.208632 0.475979 11.00000 -1.20000 H34B 2 -0.083058 0.224639 0.525089 11.00000 -1.20000 AFIX 0 C35 1 0.008640 0.145341 0.563402 11.00000 0.02512 0.02563 = 0.02282 0.00325 0.00922 0.00980 C36 1 0.089809 0.073608 0.633067 11.00000 0.03970 0.02747 = 0.02953 0.01135 0.02120 0.01972 C37 1 0.166299 0.054257 0.681790 11.00000 0.04937 0.03845 = 0.03861 0.02014 0.02407 0.02783 AFIX 43 H37 2 0.247072 0.108111 0.701691 11.00000 -1.20000 AFIX 0 C38 1 0.118778 -0.047192 0.699712 11.00000 0.06895 0.04806 = 0.04760 0.02886 0.03209 0.04295 AFIX 43 H38 2 0.168393 -0.064993 0.731422 11.00000 -1.20000 AFIX 0 C39 1 -0.001280 -0.124399 0.671999 11.00000 0.07281 0.03193 = 0.05200 0.02140 0.03925 0.02867 AFIX 43 H39 2 -0.031641 -0.191243 0.687650 11.00000 -1.20000 AFIX 0 C40 1 -0.075700 -0.106516 0.623341 11.00000 0.05701 0.02398 = 0.04538 0.01045 0.02937 0.01723 AFIX 43 H40 2 -0.156415 -0.160620 0.603582 11.00000 -1.20000 AFIX 0 C41 1 -0.028390 -0.005443 0.603767 11.00000 0.03790 0.02361 = 0.02964 0.00597 0.01709 0.01316 C42 1 -0.199395 -0.014998 0.512084 11.00000 0.02955 0.02704 = 0.03542 0.00049 0.01064 0.00712 AFIX 23 H42A 2 -0.228000 -0.098325 0.495324 11.00000 -1.20000 H42B 2 -0.202522 0.013451 0.468850 11.00000 -1.20000 AFIX 0 C43 1 -0.279745 0.006312 0.550627 11.00000 0.03796 0.04324 = 0.05759 0.00573 0.02349 0.01641 AFIX 137 H43A 2 -0.359938 -0.033811 0.517773 11.00000 -1.50000 H43B 2 -0.253851 0.088470 0.565611 11.00000 -1.50000 H43C 2 -0.277359 -0.021955 0.593398 11.00000 -1.50000 AFIX 0 C44 1 0.474039 0.347209 0.711453 11.00000 0.02870 0.02568 = 0.02666 0.01653 0.01327 0.01273 C45 1 0.553538 0.296685 0.704515 11.00000 0.03433 0.02694 = 0.02027 0.01267 0.01117 0.01632 C46 1 0.673496 0.357652 0.740666 11.00000 0.03617 0.03352 = 0.02943 0.01355 0.01169 0.01862 AFIX 43 H46 2 0.706775 0.432444 0.772364 11.00000 -1.20000 AFIX 0 C47 1 0.743650 0.307822 0.729805 11.00000 0.03838 0.04475 = 0.03790 0.02002 0.01480 0.02515 AFIX 43 H47 2 0.825426 0.349807 0.753767 11.00000 -1.20000 AFIX 0 C48 1 0.697420 0.199527 0.685311 11.00000 0.04515 0.04355 = 0.03586 0.01431 0.01205 0.03139 AFIX 43 H48 2 0.746702 0.166623 0.678940 11.00000 -1.20000 AFIX 0 C49 1 0.578248 0.137995 0.649545 11.00000 0.05290 0.03670 = 0.03914 0.00979 0.01507 0.02857 AFIX 43 H49 2 0.545881 0.062895 0.618473 11.00000 -1.20000 AFIX 0 C50 1 0.506617 0.185733 0.659037 11.00000 0.03831 0.03169 = 0.03074 0.00977 0.00803 0.01943 AFIX 43 H50 2 0.425023 0.143126 0.634597 11.00000 -1.20000 AFIX 0 CL03 3 0.240739 0.754734 0.588587 11.00000 0.03788 0.03110 = 0.03002 0.01063 0.00909 0.02213 O3 5 0.332066 0.737400 0.628322 11.00000 0.04176 0.05375 = 0.04150 0.02369 0.01628 0.03326 O4 5 0.280912 0.872840 0.593981 11.00000 0.06081 0.03348 = 0.07437 0.01961 -0.00424 0.01983 O5 5 0.146766 0.716224 0.618971 11.00000 0.04388 0.09808 = 0.08293 0.05778 0.03294 0.04454 O6 5 0.200577 0.691525 0.514830 11.00000 0.12252 0.07960 = 0.03264 -0.00062 -0.00177 0.07979 CL05 3 0.985280 0.653697 0.878626 11.00000 0.04036 0.05364 = 0.04140 0.01841 0.01992 0.02516 O7 5 1.050241 0.714237 0.835998 11.00000 0.05400 0.05935 = 0.04866 0.02107 0.02376 0.01299 O8 5 0.960819 0.536735 0.856606 11.00000 0.05850 0.04797 = 0.07528 0.01118 0.02018 0.01586 O9 5 1.054174 0.701311 0.952976 11.00000 0.10160 0.07219 = 0.03497 0.00707 0.01204 0.03879 O10 5 0.877656 0.655508 0.867443 11.00000 0.07696 0.14832 = 0.14018 0.08807 0.06845 0.08824 O0AA 5 -0.032543 0.238125 0.734384 11.00000 0.07063 0.08858 = 0.06034 0.04691 0.03266 0.03982 N11 4 0.021848 0.214891 0.844343 11.00000 0.04404 0.04006 = 0.04731 0.01928 0.00988 0.01844 PART 1 C51A 1 -0.049535 0.260399 0.873384 21.00000 0.07806 0.06174 = 0.06163 0.01207 0.00777 0.01968 AFIX 137 H51A 2 -0.130952 0.199883 0.858694 21.00000 -1.50000 H51B 2 -0.045829 0.324053 0.854326 21.00000 -1.50000 H51C 2 -0.019058 0.287373 0.926347 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C51B 1 0.002946 0.208451 0.913352 -21.00000 0.07806 0.06174 = 0.06163 0.01207 0.00777 0.01968 AFIX 137 H51D 2 0.017702 0.283293 0.941027 -21.00000 -1.50000 H51E 2 0.056339 0.185993 0.940143 -21.00000 -1.50000 H51F 2 -0.078093 0.151676 0.905951 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C52A 1 0.065417 0.157379 0.886787 21.00000 0.07806 0.06174 = 0.06163 0.01207 0.00777 0.01968 AFIX 137 H52A 2 0.109707 0.207929 0.936080 21.00000 -1.50000 H52B 2 0.116707 0.136775 0.865014 21.00000 -1.50000 H52C 2 -0.000290 0.087999 0.888369 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C52B 1 0.101050 0.173024 0.825426 -21.00000 0.07806 0.06174 = 0.06163 0.01207 0.00777 0.01968 AFIX 137 H52D 2 0.174049 0.208943 0.865416 -21.00000 -1.50000 H52E 2 0.118140 0.192252 0.781650 -21.00000 -1.50000 H52F 2 0.063856 0.089918 0.816580 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C53A 1 0.023180 0.210422 0.776958 21.00000 0.05209 0.04253 = 0.05444 0.01859 0.02809 0.02264 AFIX 43 H53A 2 0.071744 0.183284 0.760232 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C53B 1 -0.043970 0.233809 0.792978 -21.00000 0.05209 0.04253 = 0.05444 0.01859 0.02809 0.02264 AFIX 43 H53B 2 -0.105742 0.244917 0.803813 -21.00000 -1.20000 AFIX 0 HKLF 4 REM mo_am270921_1_0m_a.res in P-1 REM wR2 = 0.1470, GooF = S = 1.093, Restrained GooF = 1.093 for all data REM R1 = 0.0550 for 8665 Fo > 4sig(Fo) and 0.0643 for all 10507 data REM 733 parameters refined using 7 restraints END WGHT 0.0690 0.3933 REM Highest difference peak 0.743, deepest hole -0.678, 1-sigma level 0.092 Q1 1 0.3035 0.3155 0.6809 11.00000 0.05 0.74 Q2 1 0.3320 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-10 6 0.5574 -0.1288 14 -9 0 -1.4245 -0.0229 14 -9 1 -1.0830 -0.0659 14 -9 2 -0.2993 -0.0581 14 -9 3 0.5752 -0.0281 14 -9 4 1.0548 -0.0125 14 -9 5 0.9347 -0.0189 14 -9 6 0.4551 -0.0265 14 -8 0 -0.9273 -0.0476 14 -8 1 -0.3752 -0.0551 14 -8 2 0.3939 -0.0337 14 -8 3 1.0572 -0.0017 14 -8 4 1.2725 0.0206 14 -8 5 0.9807 0.0195 14 -8 6 0.4597 -0.0052 14 -7 0 -0.3854 -0.0443 14 -7 1 0.2622 -0.0076 14 -7 2 0.8687 0.0178 14 -7 3 1.1647 0.0145 14 -7 4 1.1182 -0.0135 14 -7 5 0.9071 -0.0560 14 -7 6 0.7036 -0.1005 14 -6 0 -0.2992 -0.0229 14 -6 1 0.4366 0.0186 14 -6 2 0.9543 0.0384 14 -6 3 0.9641 0.0143 14 -6 4 0.7475 -0.0499 14 -6 5 0.7355 -0.1254 14 -6 6 0.9485 -0.1723 14 -5 0 -0.3404 0.0186 14 -5 1 0.4003 0.0255 14 -5 2 0.8262 0.0429 14 -5 3 0.6086 0.0460 14 -5 4 0.2341 0.0051 14 -5 5 0.3036 -0.0690 14 -4 0 -0.1952 0.0504 14 -4 1 0.2494 0.0107 14 -4 2 0.3934 0.0242 14 -4 3 -0.0302 0.0754 14 -4 4 -0.4846 0.0942 14 -3 0 -0.2649 -0.0010 14 -3 1 -0.3165 -0.0710 14 -3 2 -0.4900 -0.0667 14 -3 3 -0.8999 0.0146 14 -2 0 -0.8792 -0.1512 14 -2 1 -1.1659 -0.2146 14 -2 2 -1.3336 -0.2059 14 -1 0 -1.4157 -0.2823 15 -10 0 0.7597 0.0957 15 -10 1 0.5746 0.0362 15 -9 0 0.5193 0.0923 15 -9 1 0.3251 0.0415 15 -9 2 -0.0040 -0.0054 15 -8 0 -0.0178 0.0194 15 -8 1 -0.1415 0.0006 15 -8 2 -0.2745 -0.0031 15 -7 0 -0.5170 -0.0655 15 -7 1 -0.4703 -0.0562 15 -7 2 -0.2331 -0.0189 15 -6 0 -0.6893 -0.0800 15 -6 1 -0.5056 -0.0760 15 -6 2 0.0340 -0.0477 15 -5 0 -0.5790 -0.0176 15 -5 1 -0.4395 -0.0471 15 -4 0 -0.4327 0.0437 0 0 0 0.0 0.0 ; _shelx_fab_checksum 36284 _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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.38837(3) 0.53560(3) 0.79111(2) 0.02157(12) Uani 1 1 d . . . . . Zn2 Zn 0.24384(3) 0.32632(3) 0.62303(2) 0.02192(12) Uani 1 1 d . . . . . S1 S 0.52662(8) 0.46835(7) 0.77946(5) 0.0339(2) Uani 1 1 d . . . . . O1 O 0.25983(19) 0.44869(17) 0.69974(11) 0.0242(5) Uani 1 1 d . . . . . O2 O 0.3750(2) 0.29537(19) 0.66590(12) 0.0340(6) Uani 1 1 d . . . . . N1 N 0.2650(2) 0.6158(2) 0.80856(13) 0.0238(6) Uani 1 1 d . . . . . N2 N 0.4888(2) 0.7073(2) 0.80055(13) 0.0247(6) Uani 1 1 d . . . . . N3 N 0.4971(3) 0.8679(2) 0.77915(15) 0.0317(6) Uani 1 1 d . . . . . N4 N 0.3445(2) 0.4910(2) 0.87988(13) 0.0255(6) Uani 1 1 d . . . . . N5 N 0.2616(2) 0.5024(2) 0.96728(13) 0.0282(6) Uani 1 1 d . . . . . N6 N 0.0887(2) 0.3446(2) 0.56611(13) 0.0222(6) Uani 1 1 d . . . . . N7 N 0.2780(2) 0.3540(2) 0.52930(13) 0.0226(6) Uani 1 1 d . . . . . N8 N 0.2601(2) 0.4325(2) 0.43981(13) 0.0242(6) Uani 1 1 d . . . . . N9 N 0.1104(2) 0.1689(2) 0.60693(14) 0.0256(6) Uani 1 1 d . . . . . N10 N -0.0778(2) 0.0406(2) 0.55811(14) 0.0288(6) Uani 1 1 d . . . . . C1 C 0.1786(3) 0.4905(3) 0.68460(16) 0.0246(7) Uani 1 1 d . . . . . H1 H 0.213022 0.557430 0.665293 0.029 Uiso 1 1 calc R . . . . C2 C 0.1540(3) 0.5286(3) 0.75409(16) 0.0257(7) Uani 1 1 d . . . . . H2A H 0.099914 0.560798 0.744298 0.031 Uiso 1 1 calc R . . . . H2B H 0.116505 0.462308 0.772554 0.031 Uiso 1 1 calc R . . . . C3 C 0.3099(3) 0.7282(3) 0.79349(17) 0.0276(7) Uani 1 1 d . . . . . H3A H 0.307088 0.784282 0.831535 0.033 Uiso 1 1 calc R . . . . H3B H 0.260213 0.721385 0.746332 0.033 Uiso 1 1 calc R . . . . C4 C 0.4322(3) 0.7681(3) 0.79182(16) 0.0264(7) Uani 1 1 d . . . . . C5 C 0.5988(3) 0.7730(3) 0.79305(17) 0.0286(7) Uani 1 1 d . . . . . C6 C 0.6954(3) 0.7555(3) 0.79873(18) 0.0328(8) Uani 1 1 d . . . . . H6 H 0.695744 0.690872 0.811661 0.039 Uiso 1 1 calc R . . . . C7 C 0.7913(3) 0.8353(3) 0.7849(2) 0.0421(9) Uani 1 1 d . . . . . H7 H 0.858184 0.824618 0.787977 0.051 Uiso 1 1 calc R . . . . C8 C 0.7921(4) 0.9307(3) 0.7666(2) 0.0451(10) Uani 1 1 d . . . . . H8 H 0.858895 0.982434 0.756319 0.054 Uiso 1 1 calc R . . . . C9 C 0.6998(3) 0.9523(3) 0.7630(2) 0.0414(9) Uani 1 1 d . . . . . H9 H 0.701011 1.017971 0.751026 0.050 Uiso 1 1 calc R . . . . C10 C 0.6041(3) 0.8732(3) 0.77786(17) 0.0321(8) Uani 1 1 d . . . . . C11 C 0.4605(4) 0.9520(3) 0.7641(2) 0.0407(9) Uani 1 1 d . . . . . H11A H 0.375771 0.920125 0.758112 0.049 Uiso 1 1 calc R . . . . H11B H 0.473092 0.966364 0.717899 0.049 Uiso 1 1 calc R . . . . C12 C 0.5267(4) 1.0647(3) 0.8237(2) 0.0503(10) Uani 1 1 d . . . . . H12A H 0.499734 1.118104 0.810671 0.075 Uiso 1 1 calc GR . . . . H12B H 0.610680 1.097062 0.829600 0.075 Uiso 1 1 calc GR . . . . H12C H 0.512372 1.051480 0.869231 0.075 Uiso 1 1 calc GR . . . . C13 C 0.2608(3) 0.6236(3) 0.88334(16) 0.0295(7) Uani 1 1 d . . . . . H13A H 0.182026 0.609613 0.885470 0.035 Uiso 1 1 calc R . . . . H13B H 0.318509 0.701176 0.915106 0.035 Uiso 1 1 calc R . . . . C14 C 0.2877(3) 0.5373(3) 0.90900(16) 0.0243(7) Uani 1 1 d . . . . . C15 C 0.3599(3) 0.4215(3) 0.92244(16) 0.0263(7) Uani 1 1 d . . . . . C16 C 0.4125(3) 0.3522(3) 0.91659(18) 0.0331(8) Uani 1 1 d . . . . . H16 H 0.446753 0.345788 0.879074 0.040 Uiso 1 1 calc R . . . . C17 C 0.4130(3) 0.2928(3) 0.9678(2) 0.0394(9) Uani 1 1 d . . . . . H17 H 0.448158 0.244575 0.965166 0.047 Uiso 1 1 calc R . . . . C18 C 0.3626(3) 0.3025(3) 1.02310(19) 0.0401(9) Uani 1 1 d . . . . . H18 H 0.365092 0.260851 1.057316 0.048 Uiso 1 1 calc R . . . . C19 C 0.3098(3) 0.3700(3) 1.02958(18) 0.0364(8) Uani 1 1 d . . . . . H19 H 0.275931 0.376279 1.067308 0.044 Uiso 1 1 calc R . . . . C20 C 0.3086(3) 0.4292(3) 0.97758(17) 0.0288(7) Uani 1 1 d . . . . . C21 C 0.1990(3) 0.5362(3) 1.01170(18) 0.0371(9) Uani 1 1 d . . . . . H21A H 0.161232 0.475195 1.034180 0.044 Uiso 1 1 calc R . . . . H21B H 0.136630 0.544762 0.980418 0.044 Uiso 1 1 calc R . . . . C22 C 0.2796(4) 0.6472(3) 1.0705(2) 0.0515(11) Uani 1 1 d . . . . . H22A H 0.314437 0.708487 1.048336 0.077 Uiso 1 1 calc GR . . . . H22B H 0.341776 0.639161 1.101360 0.077 Uiso 1 1 calc GR . . . . H22C H 0.234961 0.665856 1.099768 0.077 Uiso 1 1 calc GR . . . . C23 C 0.0638(3) 0.3979(3) 0.62833(15) 0.0222(6) Uani 1 1 d . . . . . H23A H 0.020600 0.338866 0.650596 0.027 Uiso 1 1 calc R . . . . H23B H 0.014300 0.432079 0.611458 0.027 Uiso 1 1 calc R . . . . C24 C 0.1269(3) 0.4177(3) 0.51867(16) 0.0250(7) Uani 1 1 d . . . . . H24A H 0.156817 0.498735 0.544954 0.030 Uiso 1 1 calc R . . . . H24B H 0.060329 0.395853 0.475645 0.030 Uiso 1 1 calc R . . . . C25 C 0.2227(3) 0.4017(3) 0.49568(16) 0.0234(7) Uani 1 1 d . . . . . C26 C 0.3568(3) 0.3513(3) 0.49252(16) 0.0239(7) Uani 1 1 d . . . . . C27 C 0.4350(3) 0.3080(3) 0.50285(17) 0.0269(7) Uani 1 1 d . . . . . H27 H 0.443652 0.275073 0.541286 0.032 Uiso 1 1 calc R . . . . C28 C 0.4997(3) 0.3147(3) 0.45492(18) 0.0327(8) Uani 1 1 d . . . . . H28 H 0.554070 0.286073 0.460704 0.039 Uiso 1 1 calc R . . . . C29 C 0.4870(3) 0.3626(3) 0.39831(18) 0.0332(8) Uani 1 1 d . . . . . H29 H 0.532424 0.364828 0.366221 0.040 Uiso 1 1 calc R . . . . C30 C 0.4110(3) 0.4067(3) 0.38736(18) 0.0320(8) Uani 1 1 d . . . . . H30 H 0.403743 0.440447 0.349201 0.038 Uiso 1 1 calc R . . . . C31 C 0.3449(3) 0.3992(3) 0.43534(17) 0.0258(7) Uani 1 1 d . . . . . C32 C 0.2281(3) 0.4999(3) 0.39685(17) 0.0314(8) Uani 1 1 d . . . . . H32A H 0.297938 0.552035 0.385487 0.038 Uiso 1 1 calc R . . . . H32B H 0.203743 0.547538 0.426341 0.038 Uiso 1 1 calc R . . . . C33 C 0.1315(3) 0.4281(3) 0.32763(19) 0.0385(9) Uani 1 1 d . . . . . H33A H 0.155190 0.381309 0.297802 0.058 Uiso 1 1 calc GR . . . . H33B H 0.114942 0.477659 0.301320 0.058 Uiso 1 1 calc GR . . . . H33C H 0.061011 0.378188 0.338454 0.058 Uiso 1 1 calc GR . . . . C34 C -0.0065(3) 0.2283(3) 0.52643(17) 0.0272(7) Uani 1 1 d . . . . . H34A H -0.004777 0.208632 0.475979 0.033 Uiso 1 1 calc R . . . . H34B H -0.083058 0.224639 0.525089 0.033 Uiso 1 1 calc R . . . . C35 C 0.0086(3) 0.1453(3) 0.56340(16) 0.0256(7) Uani 1 1 d . . . . . C36 C 0.0898(3) 0.0736(3) 0.63307(17) 0.0286(7) Uani 1 1 d . . . . . C37 C 0.1663(4) 0.0543(3) 0.68179(19) 0.0365(8) Uani 1 1 d . . . . . H37 H 0.247072 0.108111 0.701691 0.044 Uiso 1 1 calc R . . . . C38 C 0.1188(4) -0.0472(3) 0.6997(2) 0.0447(10) Uani 1 1 d . . . . . H38 H 0.168393 -0.064993 0.731422 0.054 Uiso 1 1 calc R . . . . C39 C -0.0013(4) -0.1244(3) 0.6720(2) 0.0462(10) Uani 1 1 d . . . . . H39 H -0.031641 -0.191243 0.687650 0.055 Uiso 1 1 calc R . . . . C40 C -0.0757(4) -0.1065(3) 0.6233(2) 0.0406(9) Uani 1 1 d . . . . . H40 H -0.156415 -0.160620 0.603582 0.049 Uiso 1 1 calc R . . . . C41 C -0.0284(3) -0.0054(3) 0.60377(17) 0.0301(8) Uani 1 1 d . . . . . C42 C -0.1994(3) -0.0150(3) 0.51208(19) 0.0341(8) Uani 1 1 d . . . . . H42A H -0.228000 -0.098325 0.495324 0.041 Uiso 1 1 calc R . . . . H42B H -0.202522 0.013451 0.468850 0.041 Uiso 1 1 calc R . . . . C43 C -0.2797(3) 0.0063(3) 0.5506(2) 0.0471(10) Uani 1 1 d . . . . . H43A H -0.359938 -0.033811 0.517773 0.071 Uiso 1 1 calc GR . . . . H43B H -0.253851 0.088470 0.565611 0.071 Uiso 1 1 calc GR . . . . H43C H -0.277359 -0.021955 0.593398 0.071 Uiso 1 1 calc GR . . . . C44 C 0.4740(3) 0.3472(3) 0.71145(17) 0.0251(7) Uani 1 1 d . . . . . C45 C 0.5535(3) 0.2967(3) 0.70451(16) 0.0252(7) Uani 1 1 d . . . . . C46 C 0.6735(3) 0.3577(3) 0.74067(18) 0.0314(8) Uani 1 1 d . . . . . H46 H 0.706775 0.432444 0.772364 0.038 Uiso 1 1 calc R . . . . C47 C 0.7436(3) 0.3078(3) 0.72980(19) 0.0366(8) Uani 1 1 d . . . . . H47 H 0.825426 0.349807 0.753767 0.044 Uiso 1 1 calc R . . . . C48 C 0.6974(3) 0.1995(3) 0.68531(19) 0.0372(9) Uani 1 1 d . . . . . H48 H 0.746702 0.166623 0.678940 0.045 Uiso 1 1 calc R . . . . C49 C 0.5782(4) 0.1380(3) 0.6495(2) 0.0401(9) Uani 1 1 d . . . . . H49 H 0.545881 0.062895 0.618473 0.048 Uiso 1 1 calc R . . . . C50 C 0.5066(3) 0.1857(3) 0.65904(18) 0.0328(8) Uani 1 1 d . . . . . H50 H 0.425023 0.143126 0.634597 0.039 Uiso 1 1 calc R . . . . Cl03 Cl 0.24074(8) 0.75473(7) 0.58859(4) 0.0308(2) Uani 1 1 d . . . . . O3 O 0.3321(2) 0.7374(2) 0.62832(13) 0.0397(6) Uani 1 1 d . . . . . O4 O 0.2809(3) 0.8728(2) 0.59398(17) 0.0607(8) Uani 1 1 d . . . . . O5 O 0.1468(3) 0.7162(3) 0.61897(17) 0.0642(9) Uani 1 1 d . . . . . O6 O 0.2006(3) 0.6915(3) 0.51483(14) 0.0726(11) Uani 1 1 d . . . . . Cl05 Cl 0.98528(8) 0.65370(8) 0.87863(5) 0.0422(2) Uani 1 1 d . . . . . O7 O 1.0502(3) 0.7142(2) 0.83600(15) 0.0572(8) Uani 1 1 d . . . . . O8 O 0.9608(3) 0.5367(2) 0.85661(17) 0.0651(9) Uani 1 1 d . . . . . O9 O 1.0542(3) 0.7013(3) 0.95298(15) 0.0731(10) Uani 1 1 d . . . . . O10 O 0.8777(3) 0.6555(4) 0.8674(2) 0.0964(14) Uani 1 1 d . . . . . O0AA O -0.0325(3) 0.2381(3) 0.73438(17) 0.0668(9) Uani 1 1 d . . . . . N11 N 0.0218(3) 0.2149(3) 0.84434(18) 0.0441(8) Uani 1 1 d D . . . . C51A C -0.0495(7) 0.2604(6) 0.8734(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1 H51A H -0.130952 0.199883 0.858694 0.113 Uiso 0.749(4) 1 calc GR . P A 1 H51B H -0.045829 0.324053 0.854326 0.113 Uiso 0.749(4) 1 calc GR . P A 1 H51C H -0.019058 0.287373 0.926347 0.113 Uiso 0.749(4) 1 calc GR . P A 1 C51B C 0.003(2) 0.2085(18) 0.9134(8) 0.0753(14) Uani 0.251(4) 1 d D . P A 2 H51D H 0.017702 0.283293 0.941027 0.113 Uiso 0.251(4) 1 calc GR . P A 2 H51E H 0.056339 0.185993 0.940143 0.113 Uiso 0.251(4) 1 calc GR . P A 2 H51F H -0.078093 0.151676 0.905951 0.113 Uiso 0.251(4) 1 calc GR . P A 2 C52A C 0.0654(7) 0.1574(6) 0.8868(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1 H52A H 0.109707 0.207929 0.936080 0.113 Uiso 0.749(4) 1 calc GR . P A 1 H52B H 0.116707 0.136775 0.865014 0.113 Uiso 0.749(4) 1 calc GR . P A 1 H52C H -0.000290 0.087999 0.888369 0.113 Uiso 0.749(4) 1 calc GR . P A 1 C52B C 0.1011(17) 0.1730(17) 0.8254(11) 0.0753(14) Uani 0.251(4) 1 d D . P A 2 H52D H 0.174049 0.208943 0.865416 0.113 Uiso 0.251(4) 1 calc GR . P A 2 H52E H 0.118140 0.192252 0.781650 0.113 Uiso 0.251(4) 1 calc GR . P A 2 H52F H 0.063856 0.089918 0.816580 0.113 Uiso 0.251(4) 1 calc GR . P A 2 C53A C 0.0232(5) 0.2104(4) 0.7770(3) 0.0470(13) Uani 0.749(4) 1 d D . P A 1 H53A H 0.071744 0.183284 0.760232 0.056 Uiso 0.749(4) 1 calc R . P A 1 C53B C -0.0440(14) 0.2338(13) 0.7930(8) 0.0470(13) Uani 0.251(4) 1 d D . P A 2 H53B H -0.105742 0.244917 0.803813 0.056 Uiso 0.251(4) 1 calc R . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0245(2) 0.0228(2) 0.0215(2) 0.00859(15) 0.00928(17) 0.01303(17) Zn2 0.0248(2) 0.0236(2) 0.0213(2) 0.00837(15) 0.00850(17) 0.01361(17) S1 0.0309(5) 0.0347(5) 0.0365(5) 0.0023(4) 0.0084(4) 0.0196(4) O1 0.0272(13) 0.0256(11) 0.0246(11) 0.0064(9) 0.0092(10) 0.0164(10) O2 0.0291(14) 0.0356(13) 0.0366(13) 0.0070(11) 0.0002(12) 0.0200(12) N1 0.0278(16) 0.0234(13) 0.0233(14) 0.0088(11) 0.0097(12) 0.0133(12) N2 0.0248(15) 0.0236(13) 0.0245(14) 0.0093(11) 0.0066(12) 0.0101(12) N3 0.0323(17) 0.0251(14) 0.0335(16) 0.0136(12) 0.0039(13) 0.0105(13) N4 0.0308(16) 0.0255(13) 0.0245(14) 0.0098(11) 0.0112(12) 0.0150(13) N5 0.0306(17) 0.0322(15) 0.0219(14) 0.0083(12) 0.0116(12) 0.0132(13) N6 0.0216(15) 0.0252(13) 0.0213(13) 0.0082(11) 0.0081(11) 0.0112(12) N7 0.0225(15) 0.0251(13) 0.0240(14) 0.0098(11) 0.0092(12) 0.0128(12) N8 0.0244(15) 0.0257(13) 0.0241(14) 0.0105(11) 0.0095(12) 0.0111(12) N9 0.0301(16) 0.0235(13) 0.0261(14) 0.0101(11) 0.0116(13) 0.0129(13) N10 0.0322(17) 0.0225(14) 0.0286(15) 0.0047(12) 0.0140(13) 0.0093(13) C1 0.0259(18) 0.0284(16) 0.0263(17) 0.0094(14) 0.0113(15) 0.0169(15) C2 0.0255(18) 0.0284(16) 0.0274(17) 0.0084(14) 0.0099(15) 0.0154(15) C3 0.036(2) 0.0232(16) 0.0279(17) 0.0099(13) 0.0111(15) 0.0169(16) C4 0.0277(19) 0.0266(16) 0.0233(16) 0.0079(13) 0.0059(14) 0.0121(15) C5 0.030(2) 0.0294(17) 0.0234(17) 0.0092(14) 0.0072(15) 0.0114(16) C6 0.029(2) 0.0348(18) 0.0320(19) 0.0084(15) 0.0103(16) 0.0127(16) C7 0.030(2) 0.047(2) 0.038(2) 0.0045(18) 0.0080(18) 0.0120(19) C8 0.037(2) 0.037(2) 0.044(2) 0.0117(17) 0.0163(19) 0.0008(18) C9 0.042(2) 0.0275(18) 0.040(2) 0.0116(16) 0.0108(19) 0.0041(18) C10 0.034(2) 0.0254(17) 0.0261(18) 0.0066(14) 0.0050(16) 0.0070(16) C11 0.049(2) 0.0258(18) 0.048(2) 0.0176(16) 0.0076(19) 0.0187(18) C12 0.061(3) 0.0291(19) 0.054(3) 0.0102(18) 0.011(2) 0.019(2) C13 0.040(2) 0.0359(18) 0.0214(16) 0.0086(14) 0.0133(15) 0.0236(17) C14 0.0260(18) 0.0241(16) 0.0213(16) 0.0057(13) 0.0071(14) 0.0109(15) C15 0.0270(19) 0.0243(16) 0.0252(17) 0.0110(14) 0.0063(15) 0.0095(15) C16 0.037(2) 0.0305(18) 0.0333(19) 0.0122(15) 0.0102(17) 0.0165(17) C17 0.046(2) 0.0332(19) 0.043(2) 0.0176(17) 0.0080(19) 0.0219(18) C18 0.040(2) 0.040(2) 0.033(2) 0.0192(17) 0.0007(18) 0.0128(18) C19 0.038(2) 0.0368(19) 0.0235(17) 0.0126(15) 0.0073(16) 0.0082(18) C20 0.0284(19) 0.0253(16) 0.0261(17) 0.0085(14) 0.0049(15) 0.0080(15) C21 0.041(2) 0.048(2) 0.0262(18) 0.0116(16) 0.0189(17) 0.0202(19) C22 0.065(3) 0.055(3) 0.039(2) 0.0051(19) 0.024(2) 0.032(2) C23 0.0207(17) 0.0280(16) 0.0213(16) 0.0078(13) 0.0087(14) 0.0133(14) C24 0.0280(19) 0.0300(17) 0.0237(16) 0.0138(14) 0.0096(14) 0.0167(15) C25 0.0229(18) 0.0234(15) 0.0198(15) 0.0066(13) 0.0057(14) 0.0077(14) C26 0.0229(18) 0.0214(15) 0.0231(16) 0.0054(13) 0.0088(14) 0.0066(14) C27 0.0226(18) 0.0272(16) 0.0278(17) 0.0066(14) 0.0058(15) 0.0103(15) C28 0.030(2) 0.0324(18) 0.0324(19) 0.0040(15) 0.0107(16) 0.0136(17) C29 0.031(2) 0.0327(18) 0.0328(19) 0.0030(15) 0.0166(17) 0.0119(17) C30 0.034(2) 0.0328(18) 0.0253(17) 0.0092(14) 0.0144(16) 0.0094(17) C31 0.0261(19) 0.0262(16) 0.0246(17) 0.0073(14) 0.0087(15) 0.0116(15) C32 0.039(2) 0.0333(18) 0.0301(18) 0.0166(15) 0.0147(16) 0.0193(17) C33 0.041(2) 0.039(2) 0.037(2) 0.0204(17) 0.0105(18) 0.0174(18) C34 0.0264(19) 0.0273(16) 0.0256(17) 0.0061(14) 0.0052(15) 0.0124(15) C35 0.0251(19) 0.0256(16) 0.0228(16) 0.0033(13) 0.0092(15) 0.0098(15) C36 0.040(2) 0.0275(17) 0.0295(18) 0.0113(14) 0.0212(16) 0.0197(17) C37 0.049(2) 0.038(2) 0.039(2) 0.0201(16) 0.0241(19) 0.0278(19) C38 0.069(3) 0.048(2) 0.048(2) 0.0289(19) 0.032(2) 0.043(2) C39 0.073(3) 0.032(2) 0.052(2) 0.0214(18) 0.039(2) 0.029(2) C40 0.057(3) 0.0240(17) 0.045(2) 0.0104(16) 0.029(2) 0.0172(19) C41 0.038(2) 0.0236(16) 0.0296(18) 0.0060(14) 0.0171(17) 0.0132(16) C42 0.030(2) 0.0270(17) 0.0354(19) 0.0005(15) 0.0106(17) 0.0071(16) C43 0.038(2) 0.043(2) 0.058(3) 0.0057(19) 0.023(2) 0.016(2) C44 0.029(2) 0.0257(16) 0.0267(17) 0.0165(14) 0.0133(16) 0.0127(15) C45 0.034(2) 0.0269(16) 0.0203(16) 0.0127(13) 0.0112(15) 0.0163(16) C46 0.036(2) 0.0335(18) 0.0294(18) 0.0135(15) 0.0117(16) 0.0186(17) C47 0.038(2) 0.045(2) 0.038(2) 0.0200(17) 0.0148(18) 0.0251(19) C48 0.045(2) 0.044(2) 0.036(2) 0.0143(17) 0.0121(18) 0.031(2) C49 0.053(3) 0.037(2) 0.039(2) 0.0098(17) 0.015(2) 0.029(2) C50 0.038(2) 0.0317(18) 0.0307(18) 0.0098(15) 0.0080(16) 0.0194(17) Cl03 0.0379(5) 0.0311(4) 0.0300(4) 0.0106(3) 0.0091(4) 0.0221(4) O3 0.0418(16) 0.0537(16) 0.0415(14) 0.0237(12) 0.0163(13) 0.0333(14) O4 0.061(2) 0.0335(15) 0.074(2) 0.0196(14) -0.0042(17) 0.0198(15) O5 0.0439(19) 0.098(2) 0.083(2) 0.058(2) 0.0329(17) 0.0445(19) O6 0.123(3) 0.080(2) 0.0326(15) -0.0006(15) -0.0018(17) 0.080(2) Cl05 0.0404(6) 0.0536(6) 0.0414(5) 0.0184(4) 0.0199(5) 0.0252(5) O7 0.0540(19) 0.0594(18) 0.0487(17) 0.0211(14) 0.0238(15) 0.0130(16) O8 0.058(2) 0.0480(18) 0.075(2) 0.0112(16) 0.0202(18) 0.0159(17) O9 0.102(3) 0.072(2) 0.0350(16) 0.0071(15) 0.0120(18) 0.039(2) O10 0.077(3) 0.148(4) 0.140(3) 0.088(3) 0.068(3) 0.088(3) O0AA 0.071(2) 0.089(2) 0.060(2) 0.0469(19) 0.0327(18) 0.040(2) N11 0.044(2) 0.0401(18) 0.047(2) 0.0193(15) 0.0099(17) 0.0184(17) C51A 0.078(4) 0.062(3) 0.062(3) 0.012(2) 0.008(3) 0.020(3) C51B 0.078(4) 0.062(3) 0.062(3) 0.012(2) 0.008(3) 0.020(3) C52A 0.078(4) 0.062(3) 0.062(3) 0.012(2) 0.008(3) 0.020(3) C52B 0.078(4) 0.062(3) 0.062(3) 0.012(2) 0.008(3) 0.020(3) C53A 0.052(4) 0.043(3) 0.054(3) 0.019(3) 0.028(3) 0.023(3) C53B 0.052(4) 0.043(3) 0.054(3) 0.019(3) 0.028(3) 0.023(3) 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' Cl Cl 0.1484 0.1585 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_publ_flag O1 Zn1 S1 103.89(6) . . ? O1 Zn1 N1 80.11(8) . . ? O1 Zn1 N2 114.55(9) . . ? O1 Zn1 N4 113.68(10) . . ? N1 Zn1 S1 175.44(7) . . ? N2 Zn1 S1 100.39(8) . . ? N2 Zn1 N1 75.78(9) . . ? N4 Zn1 S1 102.82(7) . . ? N4 Zn1 N1 77.23(9) . . ? N4 Zn1 N2 118.43(10) . . ? O1 Zn2 O2 103.61(9) . . ? O1 Zn2 N6 81.88(9) . . ? O1 Zn2 N7 121.27(9) . . ? O1 Zn2 N9 116.53(9) . . ? O2 Zn2 N6 174.35(9) . . ? O2 Zn2 N7 100.40(10) . . ? O2 Zn2 N9 97.18(10) . . ? N7 Zn2 N6 77.54(9) . . ? N9 Zn2 N6 78.93(10) . . ? N9 Zn2 N7 112.40(10) . . ? C44 S1 Zn1 114.89(12) . . ? Zn2 O1 Zn1 127.24(10) . . ? C1 O1 Zn1 115.58(16) . . ? C1 O1 Zn2 116.63(17) . . ? C44 O2 Zn2 139.0(2) . . ? C2 N1 Zn1 100.60(16) . . ? C2 N1 C3 112.6(2) . . ? C3 N1 Zn1 109.77(18) . . ? C13 N1 Zn1 106.99(18) . . ? C13 N1 C2 113.2(2) . . ? C13 N1 C3 112.8(2) . . ? C4 N2 Zn1 117.1(2) . . ? C4 N2 C5 105.4(2) . . ? C5 N2 Zn1 134.5(2) . . ? C4 N3 C10 107.4(3) . . ? C4 N3 C11 127.0(3) . . ? C10 N3 C11 125.5(3) . . ? C14 N4 Zn1 116.9(2) . . ? C14 N4 C15 106.1(2) . . ? C15 N4 Zn1 136.9(2) . . ? C14 N5 C20 106.5(2) . . ? C14 N5 C21 127.2(3) . . ? C20 N5 C21 126.3(3) . . ? C23 N6 Zn2 101.38(18) . . ? C24 N6 Zn2 107.64(18) . . ? C24 N6 C23 114.0(2) . . ? C24 N6 C34 113.4(2) . . ? C34 N6 Zn2 106.92(17) . . ? C34 N6 C23 112.4(2) . . ? C25 N7 Zn2 115.31(18) . . ? C25 N7 C26 106.0(2) . . ? C26 N7 Zn2 138.0(2) . . ? C25 N8 C31 106.7(2) . . ? C25 N8 C32 127.0(2) . . ? C31 N8 C32 126.0(2) . . ? C35 N9 Zn2 115.8(2) . . ? C35 N9 C36 105.9(3) . . ? C36 N9 Zn2 138.1(2) . . ? C35 N10 C41 106.8(3) . . ? C35 N10 C42 127.0(3) . . ? C41 N10 C42 126.2(3) . . ? O1 C1 H1 109.1 . . ? O1 C1 C2 109.4(2) . . ? O1 C1 C23 110.8(2) . . ? C2 C1 H1 109.1 . . ? C2 C1 C23 109.4(2) . . ? C23 C1 H1 109.1 . . ? N1 C2 C1 109.2(2) . . ? N1 C2 H2A 109.8 . . ? N1 C2 H2B 109.8 . . ? C1 C2 H2A 109.8 . . ? C1 C2 H2B 109.8 . . ? H2A C2 H2B 108.3 . . ? N1 C3 H3A 109.7 . . ? N1 C3 H3B 109.7 . . ? N1 C3 C4 109.7(2) . . ? H3A C3 H3B 108.2 . . ? C4 C3 H3A 109.7 . . ? C4 C3 H3B 109.7 . . ? N2 C4 N3 112.7(3) . . ? N2 C4 C3 123.5(3) . . ? N3 C4 C3 123.8(3) . . ? N2 C5 C10 109.0(3) . . ? C6 C5 N2 131.5(3) . . ? C6 C5 C10 119.5(3) . . ? C5 C6 H6 121.2 . . ? C7 C6 C5 117.7(3) . . ? C7 C6 H6 121.2 . . ? C6 C7 H7 119.2 . . ? C6 C7 C8 121.6(4) . . ? C8 C7 H7 119.2 . . ? C7 C8 H8 119.0 . . ? C9 C8 C7 122.0(4) . . ? C9 C8 H8 119.0 . . ? C8 C9 H9 121.7 . . ? C8 C9 C10 116.6(3) . . ? C10 C9 H9 121.7 . . ? N3 C10 C5 105.5(3) . . ? C9 C10 N3 131.9(3) . . ? C9 C10 C5 122.5(3) . . ? N3 C11 H11A 109.0 . . ? N3 C11 H11B 109.0 . . ? N3 C11 C12 112.8(3) . . ? H11A C11 H11B 107.8 . . ? C12 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.8 . . ? N1 C13 H13B 109.8 . . ? N1 C13 C14 109.6(2) . . ? H13A C13 H13B 108.2 . . ? C14 C13 H13A 109.8 . . ? C14 C13 H13B 109.8 . . ? N4 C14 N5 112.9(3) . . ? N4 C14 C13 123.5(3) . . ? N5 C14 C13 123.5(3) . . ? C16 C15 N4 131.2(3) . . ? C16 C15 C20 120.7(3) . . ? C20 C15 N4 108.0(3) . . ? C15 C16 H16 121.3 . . ? C17 C16 C15 117.3(3) . . ? C17 C16 H16 121.3 . . ? C16 C17 H17 119.3 . . ? C16 C17 C18 121.3(3) . . ? C18 C17 H17 119.3 . . ? C17 C18 H18 118.9 . . ? C19 C18 C17 122.2(3) . . ? C19 C18 H18 118.9 . . ? C18 C19 H19 121.8 . . ? C18 C19 C20 116.4(3) . . ? C20 C19 H19 121.8 . . ? N5 C20 C15 106.5(3) . . ? N5 C20 C19 131.6(3) . . ? C19 C20 C15 122.0(3) . . ? N5 C21 H21A 109.2 . . ? N5 C21 H21B 109.2 . . ? N5 C21 C22 111.9(3) . . ? H21A C21 H21B 107.9 . . ? C22 C21 H21A 109.2 . . ? C22 C21 H21B 109.2 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N6 C23 C1 110.0(2) . . ? N6 C23 H23A 109.7 . . ? N6 C23 H23B 109.7 . . ? C1 C23 H23A 109.7 . . ? C1 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? N6 C24 H24A 110.1 . . ? N6 C24 H24B 110.1 . . ? N6 C24 C25 107.8(2) . . ? H24A C24 H24B 108.5 . . ? C25 C24 H24A 110.1 . . ? C25 C24 H24B 110.1 . . ? N7 C25 N8 112.9(3) . . ? N7 C25 C24 122.2(2) . . ? N8 C25 C24 124.9(3) . . ? N7 C26 C31 108.3(3) . . ? C27 C26 N7 131.1(3) . . ? C27 C26 C31 120.6(3) . . ? C26 C27 H27 121.3 . . ? C28 C27 C26 117.3(3) . . ? C28 C27 H27 121.3 . . ? C27 C28 H28 119.3 . . ? C27 C28 C29 121.5(3) . . ? C29 C28 H28 119.3 . . ? C28 C29 H29 118.9 . . ? C30 C29 C28 122.2(3) . . ? C30 C29 H29 118.9 . . ? C29 C30 H30 121.8 . . ? C29 C30 C31 116.4(3) . . ? C31 C30 H30 121.8 . . ? N8 C31 C26 106.1(3) . . ? N8 C31 C30 132.0(3) . . ? C30 C31 C26 122.0(3) . . ? N8 C32 H32A 108.9 . . ? N8 C32 H32B 108.9 . . ? N8 C32 C33 113.4(3) . . ? H32A C32 H32B 107.7 . . ? C33 C32 H32A 108.9 . . ? C33 C32 H32B 108.9 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N6 C34 H34A 109.8 . . ? N6 C34 H34B 109.8 . . ? N6 C34 C35 109.3(3) . . ? H34A C34 H34B 108.3 . . ? C35 C34 H34A 109.8 . . ? C35 C34 H34B 109.8 . . ? N9 C35 N10 112.5(3) . . ? N9 C35 C34 122.2(3) . . ? N10 C35 C34 125.3(3) . . ? C37 C36 N9 130.0(3) . . ? C41 C36 N9 108.3(3) . . ? C41 C36 C37 121.7(3) . . ? C36 C37 H37 121.7 . . ? C38 C37 C36 116.6(4) . . ? C38 C37 H37 121.7 . . ? C37 C38 H38 119.4 . . ? C37 C38 C39 121.3(4) . . ? C39 C38 H38 119.4 . . ? C38 C39 H39 119.0 . . ? C40 C39 C38 122.0(3) . . ? C40 C39 H39 119.0 . . ? C39 C40 H40 121.4 . . ? C39 C40 C41 117.2(4) . . ? C41 C40 H40 121.4 . . ? N10 C41 C36 106.4(3) . . ? N10 C41 C40 132.4(4) . . ? C36 C41 C40 121.1(3) . . ? N10 C42 H42A 109.0 . . ? N10 C42 H42B 109.0 . . ? N10 C42 C43 112.9(3) . . ? H42A C42 H42B 107.8 . . ? C43 C42 H42A 109.0 . . ? C43 C42 H42B 109.0 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O2 C44 S1 126.5(2) . . ? O2 C44 C45 116.1(3) . . ? C45 C44 S1 117.4(2) . . ? C46 C45 C44 122.0(3) . . ? C46 C45 C50 119.0(3) . . ? C50 C45 C44 119.0(3) . . ? C45 C46 H46 120.3 . . ? C47 C46 C45 119.3(3) . . ? C47 C46 H46 120.3 . . ? C46 C47 H47 119.3 . . ? C48 C47 C46 121.4(4) . . ? C48 C47 H47 119.3 . . ? C47 C48 H48 120.1 . . ? C47 C48 C49 119.7(3) . . ? C49 C48 H48 120.1 . . ? C48 C49 H49 119.9 . . ? C50 C49 C48 120.1(3) . . ? C50 C49 H49 119.9 . . ? C45 C50 H50 119.8 . . ? C49 C50 C45 120.4(3) . . ? C49 C50 H50 119.8 . . ? O4 Cl03 O3 110.88(17) . . ? O5 Cl03 O3 108.15(16) . . ? O5 Cl03 O4 108.64(19) . . ? O6 Cl03 O3 110.27(16) . . ? O6 Cl03 O4 109.54(19) . . ? O6 Cl03 O5 109.3(2) . . ? O7 Cl05 O8 108.69(18) . . ? O7 Cl05 O9 109.4(2) . . ? O9 Cl05 O8 107.99(19) . . ? O10 Cl05 O7 110.4(2) . . ? O10 Cl05 O8 108.2(2) . . ? O10 Cl05 O9 112.1(2) . . ? C51B N11 C52B 115.8(13) . . ? C52A N11 C51A 116.2(4) . . ? C53A N11 C51A 119.0(4) . . ? C53A N11 C52A 123.5(4) . . ? C53B N11 C51B 123.8(12) . . ? C53B N11 C52B 118.9(11) . . ? N11 C51A H51A 109.5 . . ? N11 C51A H51B 109.5 . . ? N11 C51A H51C 109.5 . . ? H51A C51A H51B 109.5 . . ? H51A C51A H51C 109.5 . . ? H51B C51A H51C 109.5 . . ? N11 C51B H51D 109.5 . . ? N11 C51B H51E 109.5 . . ? N11 C51B H51F 109.5 . . ? H51D C51B H51E 109.5 . . ? H51D C51B H51F 109.5 . . ? H51E C51B H51F 109.5 . . ? N11 C52A H52A 109.5 . . ? N11 C52A H52B 109.5 . . ? N11 C52A H52C 109.5 . . ? H52A C52A H52B 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? N11 C52B H52D 109.5 . . ? N11 C52B H52E 109.5 . . ? N11 C52B H52F 109.5 . . ? H52D C52B H52E 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? O0AA C53A N11 125.6(5) . . ? O0AA C53A H53A 117.2 . . ? N11 C53A H53A 117.2 . . ? O0AA C53B N11 126.1(13) . . ? O0AA C53B H53B 116.9 . . ? N11 C53B H53B 116.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 S1 2.3999(9) . ? Zn1 O1 1.970(2) . ? Zn1 N1 2.363(2) . ? Zn1 N2 2.075(3) . ? Zn1 N4 2.049(2) . ? Zn2 O1 1.9466(19) . ? Zn2 O2 2.017(2) . ? Zn2 N6 2.273(3) . ? Zn2 N7 2.038(2) . ? Zn2 N9 2.022(3) . ? S1 C44 1.695(3) . ? O1 C1 1.421(3) . ? O2 C44 1.248(4) . ? N1 C2 1.474(4) . ? N1 C3 1.481(4) . ? N1 C13 1.469(4) . ? N2 C4 1.338(4) . ? N2 C5 1.400(4) . ? N3 C4 1.351(4) . ? N3 C10 1.395(4) . ? N3 C11 1.463(4) . ? N4 C14 1.318(4) . ? N4 C15 1.408(4) . ? N5 C14 1.360(4) . ? N5 C20 1.396(4) . ? N5 C21 1.462(4) . ? N6 C23 1.479(3) . ? N6 C24 1.472(4) . ? N6 C34 1.474(4) . ? N7 C25 1.321(4) . ? N7 C26 1.392(4) . ? N8 C25 1.348(4) . ? N8 C31 1.391(4) . ? N8 C32 1.472(4) . ? N9 C35 1.319(4) . ? N9 C36 1.403(4) . ? N10 C35 1.358(4) . ? N10 C41 1.387(4) . ? N10 C42 1.464(4) . ? C1 H1 1.0000 . ? C1 C2 1.524(4) . ? C1 C23 1.532(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C4 1.484(5) . ? C5 C6 1.387(5) . ? C5 C10 1.409(4) . ? C6 H6 0.9500 . ? C6 C7 1.384(5) . ? C7 H7 0.9500 . ? C7 C8 1.390(5) . ? C8 H8 0.9500 . ? C8 C9 1.367(6) . ? C9 H9 0.9500 . ? C9 C10 1.388(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.521(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.490(4) . ? C15 C16 1.388(4) . ? C15 C20 1.401(4) . ? C16 H16 0.9500 . ? C16 C17 1.389(5) . ? C17 H17 0.9500 . ? C17 C18 1.400(5) . ? C18 H18 0.9500 . ? C18 C19 1.371(5) . ? C19 H19 0.9500 . ? C19 C20 1.401(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C22 1.512(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.514(4) . ? C26 C27 1.392(4) . ? C26 C31 1.402(4) . ? C27 H27 0.9500 . ? C27 C28 1.383(4) . ? C28 H28 0.9500 . ? C28 C29 1.394(5) . ? C29 H29 0.9500 . ? C29 C30 1.374(5) . ? C30 H30 0.9500 . ? C30 C31 1.397(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.497(5) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C35 1.494(4) . ? C36 C37 1.393(5) . ? C36 C41 1.391(5) . ? C37 H37 0.9500 . ? C37 C38 1.382(5) . ? C38 H38 0.9500 . ? C38 C39 1.402(6) . ? C39 H39 0.9500 . ? C39 C40 1.362(6) . ? C40 H40 0.9500 . ? C40 C41 1.394(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 C43 1.517(4) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.496(4) . ? C45 C46 1.397(5) . ? C45 C50 1.402(4) . ? C46 H46 0.9500 . ? C46 C47 1.389(5) . ? C47 H47 0.9500 . ? C47 C48 1.368(5) . ? C48 H48 0.9500 . ? C48 C49 1.387(5) . ? C49 H49 0.9500 . ? C49 C50 1.381(5) . ? C50 H50 0.9500 . ? Cl03 O3 1.436(2) . ? Cl03 O4 1.426(3) . ? Cl03 O5 1.423(3) . ? Cl03 O6 1.416(3) . ? Cl05 O7 1.423(3) . ? Cl05 O8 1.437(3) . ? Cl05 O9 1.428(3) . ? Cl05 O10 1.412(3) . ? O0AA C53A 1.218(6) . ? O0AA C53B 1.198(15) . ? N11 C51A 1.481(7) . ? N11 C51B 1.437(13) . ? N11 C52A 1.429(7) . ? N11 C52B 1.467(14) . ? N11 C53A 1.320(6) . ? N11 C53B 1.332(14) . ? C51A H51A 0.9800 . ? C51A H51B 0.9800 . ? C51A H51C 0.9800 . ? C51B H51D 0.9800 . ? C51B H51E 0.9800 . ? C51B H51F 0.9800 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53A H53A 0.9500 . ? C53B H53B 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 S1 C44 O2 4.2(3) . . . . ? Zn1 S1 C44 C45 -176.02(18) . . . . ? Zn1 O1 C1 C2 -40.1(3) . . . . ? Zn1 O1 C1 C23 -160.85(18) . . . . ? Zn1 N1 C2 C1 -42.2(2) . . . . ? Zn1 N1 C3 C4 -15.1(3) . . . . ? Zn1 N1 C13 C14 -24.6(3) . . . . ? Zn1 N2 C4 N3 -163.0(2) . . . . ? Zn1 N2 C4 C3 15.1(4) . . . . ? Zn1 N2 C5 C6 -23.4(5) . . . . ? Zn1 N2 C5 C10 157.3(2) . . . . ? Zn1 N4 C14 N5 179.6(2) . . . . ? Zn1 N4 C14 C13 -3.6(4) . . . . ? Zn1 N4 C15 C16 -1.8(6) . . . . ? Zn1 N4 C15 C20 179.2(2) . . . . ? Zn2 O1 C1 C2 147.8(2) . . . . ? Zn2 O1 C1 C23 27.0(3) . . . . ? Zn2 O2 C44 S1 21.1(5) . . . . ? Zn2 O2 C44 C45 -158.7(2) . . . . ? Zn2 N6 C23 C1 42.1(3) . . . . ? Zn2 N6 C24 C25 29.0(3) . . . . ? Zn2 N6 C34 C35 26.8(3) . . . . ? Zn2 N7 C25 N8 171.4(2) . . . . ? Zn2 N7 C25 C24 -9.1(4) . . . . ? Zn2 N7 C26 C27 12.4(5) . . . . ? Zn2 N7 C26 C31 -169.9(2) . . . . ? Zn2 N9 C35 N10 -176.88(18) . . . . ? Zn2 N9 C35 C34 1.8(4) . . . . ? Zn2 N9 C36 C37 -3.8(5) . . . . ? Zn2 N9 C36 C41 173.9(2) . . . . ? S1 C44 C45 C46 -14.2(4) . . . . ? S1 C44 C45 C50 167.3(2) . . . . ? O1 C1 C2 N1 57.2(3) . . . . ? O1 C1 C23 N6 -48.5(3) . . . . ? O2 C44 C45 C46 165.6(3) . . . . ? O2 C44 C45 C50 -13.0(4) . . . . ? N1 C3 C4 N2 2.0(4) . . . . ? N1 C3 C4 N3 179.9(3) . . . . ? N1 C13 C14 N4 21.3(5) . . . . ? N1 C13 C14 N5 -162.2(3) . . . . ? N2 C5 C6 C7 177.1(3) . . . . ? N2 C5 C10 N3 2.2(3) . . . . ? N2 C5 C10 C9 -175.9(3) . . . . ? N4 C15 C16 C17 -179.6(3) . . . . ? N4 C15 C20 N5 0.6(4) . . . . ? N4 C15 C20 C19 -179.6(3) . . . . ? N6 C24 C25 N7 -15.8(4) . . . . ? N6 C24 C25 N8 163.6(3) . . . . ? N6 C34 C35 N9 -21.4(4) . . . . ? N6 C34 C35 N10 157.1(3) . . . . ? N7 C26 C27 C28 177.7(3) . . . . ? N7 C26 C31 N8 1.3(3) . . . . ? N7 C26 C31 C30 -178.8(3) . . . . ? N9 C36 C37 C38 177.3(3) . . . . ? N9 C36 C41 N10 2.1(3) . . . . ? N9 C36 C41 C40 -176.5(3) . . . . ? C2 N1 C3 C4 -126.3(3) . . . . ? C2 N1 C13 C14 85.3(3) . . . . ? C2 C1 C23 N6 -169.3(2) . . . . ? C3 N1 C2 C1 74.6(3) . . . . ? C3 N1 C13 C14 -145.4(3) . . . . ? C4 N2 C5 C6 177.9(3) . . . . ? C4 N2 C5 C10 -1.4(3) . . . . ? C4 N3 C10 C5 -2.1(3) . . . . ? C4 N3 C10 C9 175.7(4) . . . . ? C4 N3 C11 C12 113.9(4) . . . . ? C5 N2 C4 N3 0.1(4) . . . . ? C5 N2 C4 C3 178.2(3) . . . . ? C5 C6 C7 C8 0.6(5) . . . . ? C6 C5 C10 N3 -177.2(3) . . . . ? C6 C5 C10 C9 4.8(5) . . . . ? C6 C7 C8 C9 1.6(6) . . . . ? C7 C8 C9 C10 -0.7(6) . . . . ? C8 C9 C10 N3 -179.9(3) . . . . ? C8 C9 C10 C5 -2.5(5) . . . . ? C10 N3 C4 N2 1.3(4) . . . . ? C10 N3 C4 C3 -176.8(3) . . . . ? C10 N3 C11 C12 -71.0(4) . . . . ? C10 C5 C6 C7 -3.7(5) . . . . ? C11 N3 C4 N2 177.1(3) . . . . ? C11 N3 C4 C3 -1.0(5) . . . . ? C11 N3 C10 C5 -178.0(3) . . . . ? C11 N3 C10 C9 -0.2(6) . . . . ? C13 N1 C2 C1 -156.0(2) . . . . ? C13 N1 C3 C4 104.1(3) . . . . ? C14 N4 C15 C16 179.3(4) . . . . ? C14 N4 C15 C20 0.3(4) . . . . ? C14 N5 C20 C15 -1.3(4) . . . . ? C14 N5 C20 C19 179.0(4) . . . . ? C14 N5 C21 C22 -84.7(4) . . . . ? C15 N4 C14 N5 -1.2(4) . . . . ? C15 N4 C14 C13 175.6(3) . . . . ? C15 C16 C17 C18 -0.1(6) . . . . ? C16 C15 C20 N5 -178.5(3) . . . . ? C16 C15 C20 C19 1.3(5) . . . . ? C16 C17 C18 C19 0.4(6) . . . . ? C17 C18 C19 C20 0.1(5) . . . . ? C18 C19 C20 N5 178.8(4) . . . . ? C18 C19 C20 C15 -0.9(5) . . . . ? C20 N5 C14 N4 1.6(4) . . . . ? C20 N5 C14 C13 -175.2(3) . . . . ? C20 N5 C21 C22 93.9(4) . . . . ? C20 C15 C16 C17 -0.7(5) . . . . ? C21 N5 C14 N4 -179.6(3) . . . . ? C21 N5 C14 C13 3.6(5) . . . . ? C21 N5 C20 C15 179.9(3) . . . . ? C21 N5 C20 C19 0.2(6) . . . . ? C23 N6 C24 C25 140.6(3) . . . . ? C23 N6 C34 C35 -83.6(3) . . . . ? C23 C1 C2 N1 178.7(2) . . . . ? C24 N6 C23 C1 -73.3(3) . . . . ? C24 N6 C34 C35 145.3(2) . . . . ? C25 N7 C26 C27 -178.0(3) . . . . ? C25 N7 C26 C31 -0.3(3) . . . . ? C25 N8 C31 C26 -1.8(3) . . . . ? C25 N8 C31 C30 178.3(3) . . . . ? C25 N8 C32 C33 -96.9(4) . . . . ? C26 N7 C25 N8 -0.9(3) . . . . ? C26 N7 C25 C24 178.6(3) . . . . ? C26 C27 C28 C29 -0.2(5) . . . . ? C27 C26 C31 N8 179.3(3) . . . . ? C27 C26 C31 C30 -0.7(5) . . . . ? C27 C28 C29 C30 0.7(5) . . . . ? C28 C29 C30 C31 -1.2(5) . . . . ? C29 C30 C31 N8 -178.9(3) . . . . ? C29 C30 C31 C26 1.2(5) . . . . ? C31 N8 C25 N7 1.8(3) . . . . ? C31 N8 C25 C24 -177.7(3) . . . . ? C31 N8 C32 C33 90.6(4) . . . . ? C31 C26 C27 C28 0.2(5) . . . . ? C32 N8 C25 N7 -171.9(3) . . . . ? C32 N8 C25 C24 8.6(5) . . . . ? C32 N8 C31 C26 171.9(3) . . . . ? C32 N8 C31 C30 -8.0(5) . . . . ? C34 N6 C23 C1 155.9(2) . . . . ? C34 N6 C24 C25 -89.0(3) . . . . ? C35 N9 C36 C37 -178.6(3) . . . . ? C35 N9 C36 C41 -0.9(3) . . . . ? C35 N10 C41 C36 -2.4(3) . . . . ? C35 N10 C41 C40 175.9(3) . . . . ? C35 N10 C42 C43 -93.2(4) . . . . ? C36 N9 C35 N10 -0.7(3) . . . . ? C36 N9 C35 C34 178.0(2) . . . . ? C36 C37 C38 C39 -2.2(5) . . . . ? C37 C36 C41 N10 -180.0(3) . . . . ? C37 C36 C41 C40 1.4(5) . . . . ? C37 C38 C39 C40 3.6(5) . . . . ? C38 C39 C40 C41 -2.2(5) . . . . ? C39 C40 C41 N10 -178.3(3) . . . . ? C39 C40 C41 C36 -0.2(5) . . . . ? C41 N10 C35 N9 2.0(3) . . . . ? C41 N10 C35 C34 -176.6(3) . . . . ? C41 N10 C42 C43 88.3(4) . . . . ? C41 C36 C37 C38 -0.2(4) . . . . ? C42 N10 C35 N9 -176.7(3) . . . . ? C42 N10 C35 C34 4.6(5) . . . . ? C42 N10 C41 C36 176.3(3) . . . . ? C42 N10 C41 C40 -5.4(5) . . . . ? C44 C45 C46 C47 -177.4(3) . . . . ? C44 C45 C50 C49 177.8(3) . . . . ? C45 C46 C47 C48 -1.1(5) . . . . ? C46 C45 C50 C49 -0.7(5) . . . . ? C46 C47 C48 C49 0.6(5) . . . . ? C47 C48 C49 C50 -0.2(5) . . . . ? C48 C49 C50 C45 0.3(5) . . . . ? C50 C45 C46 C47 1.1(5) . . . . ? C51A N11 C53A O0AA -2.1(8) . . . . ? C51B N11 C53B O0AA -178.8(14) . . . . ? C52A N11 C53A O0AA 164.6(5) . . . . ? C52B N11 C53B O0AA -13(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.097 0.000 0.000 319.0 82.2 ? 2 0.432 0.881 0.513 12.0 0.0 ? 3 0.568 0.119 0.487 12.0 0.0 ?