data_Zn(BMTMP)Cl2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H13 Cl2 N S2 Zn' _chemical_formula_weight 335.59 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' 'N' 'N' 0.0061 0.0033 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 15.090(6) _cell_length_b 15.121(6) _cell_length_c 11.663(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2661.2(19) _cell_formula_units_Z 8 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 8190 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 28.32 _exptl_crystal_description chunk _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.675 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1360 _exptl_absorpt_coefficient_mu 2.529 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7440 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20522 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0240 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 28.31 _reflns_number_total 6491 _reflns_number_gt 6250 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.3999P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.368(5) _refine_ls_number_reflns 6491 _refine_ls_number_parameters 276 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0172 _refine_ls_wR_factor_ref 0.0410 _refine_ls_wR_factor_gt 0.0405 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.683293(12) 0.090351(12) 0.174348(15) 0.01492(4) Uani 1 1 d . . . Zn2 Zn 0.650259(12) 0.575246(13) -0.115230(16) 0.01707(5) Uani 1 1 d . . . Cl1A Cl 0.58800(3) -0.01568(3) 0.11707(4) 0.01995(8) Uani 1 1 d . . . Cl2A Cl 0.69026(3) 0.16311(3) 0.34074(3) 0.02027(8) Uani 1 1 d . . . Cl1B Cl 0.62194(3) 0.64532(3) -0.27833(4) 0.02770(10) Uani 1 1 d . . . Cl2B Cl 0.58322(3) 0.44934(3) -0.06548(4) 0.02249(9) Uani 1 1 d . . . S1A S 0.59945(3) 0.22274(3) 0.08784(4) 0.01779(8) Uani 1 1 d . . . S2A S 0.80858(3) -0.02019(3) 0.22097(3) 0.01793(8) Uani 1 1 d . . . S1B S 0.79410(3) 0.49158(3) -0.17798(4) 0.02227(9) Uani 1 1 d . . . S2B S 0.54745(3) 0.68382(3) 0.00058(4) 0.02641(10) Uani 1 1 d . . . N1A N 0.77491(9) 0.12466(9) 0.04892(12) 0.0139(3) Uani 1 1 d . . . N1B N 0.74228(9) 0.62813(9) -0.00115(12) 0.0157(3) Uani 1 1 d . . . C1A C 0.55497(13) 0.19295(13) -0.04957(16) 0.0262(4) Uani 1 1 d . . . H1AA H 0.5437 0.2466 -0.0944 0.039 Uiso 1 1 calc R . . H1AB H 0.4993 0.1605 -0.0390 0.039 Uiso 1 1 calc R . . H1AC H 0.5975 0.1554 -0.0903 0.039 Uiso 1 1 calc R . . C2A C 0.70467(11) 0.26958(11) 0.04607(15) 0.0182(3) Uani 1 1 d . . . H2AA H 0.6940 0.3167 -0.0112 0.022 Uiso 1 1 calc R . . H2AB H 0.7323 0.2974 0.1141 0.022 Uiso 1 1 calc R . . C3A C 0.76843(11) 0.20375(11) -0.00371(14) 0.0152(3) Uani 1 1 d . . . C4A C 0.82129(11) 0.22526(11) -0.09683(14) 0.0189(3) Uani 1 1 d . . . H4AA H 0.8160 0.2812 -0.1332 0.023 Uiso 1 1 calc R . . C5A C 0.88214(11) 0.16343(12) -0.13593(14) 0.0203(4) Uani 1 1 d . . . H5AA H 0.9182 0.1763 -0.2006 0.024 Uiso 1 1 calc R . . C6A C 0.89004(11) 0.08342(12) -0.08064(14) 0.0189(3) Uani 1 1 d . . . H6AA H 0.9321 0.0409 -0.1058 0.023 Uiso 1 1 calc R . . C7A C 0.83562(10) 0.06593(11) 0.01233(13) 0.0156(3) Uani 1 1 d . . . C8A C 0.84187(12) -0.02200(11) 0.07277(14) 0.0194(3) Uani 1 1 d . . . H8AA H 0.9039 -0.0431 0.0683 0.023 Uiso 1 1 calc R . . H8AB H 0.8044 -0.0652 0.0314 0.023 Uiso 1 1 calc R . . C9A C 0.89597(12) 0.04599(14) 0.28243(16) 0.0260(4) Uani 1 1 d . . . H9AA H 0.9535 0.0200 0.2629 0.039 Uiso 1 1 calc R . . H9AB H 0.8892 0.0477 0.3660 0.039 Uiso 1 1 calc R . . H9AC H 0.8926 0.1062 0.2518 0.039 Uiso 1 1 calc R . . C1B C 0.86540(12) 0.57383(12) -0.24118(15) 0.0235(4) Uani 1 1 d . . . H1BA H 0.9272 0.5604 -0.2222 0.035 Uiso 1 1 calc R . . H1BB H 0.8498 0.6323 -0.2111 0.035 Uiso 1 1 calc R . . H1BC H 0.8579 0.5735 -0.3246 0.035 Uiso 1 1 calc R . . C2B C 0.83315(12) 0.49605(12) -0.03262(16) 0.0253(4) Uani 1 1 d . . . H2BA H 0.8032 0.4493 0.0124 0.030 Uiso 1 1 calc R . . H2BB H 0.8975 0.4833 -0.0318 0.030 Uiso 1 1 calc R . . C3B C 0.81732(11) 0.58374(12) 0.02430(14) 0.0213(3) Uani 1 1 d . . . C4B C 0.87812(14) 0.61621(17) 0.10215(18) 0.0387(5) Uani 1 1 d . . . H4BA H 0.9308 0.5844 0.1188 0.046 Uiso 1 1 calc R . . C5B C 0.86076(18) 0.69551(19) 0.15504(19) 0.0493(7) Uani 1 1 d . . . H5BA H 0.9015 0.7189 0.2093 0.059 Uiso 1 1 calc R . . C6B C 0.78402(17) 0.74116(15) 0.12927(17) 0.0393(6) Uani 1 1 d . . . H6BA H 0.7715 0.7959 0.1657 0.047 Uiso 1 1 calc R . . C7B C 0.72532(13) 0.70614(12) 0.04946(16) 0.0240(4) Uani 1 1 d . . . C8B C 0.64349(15) 0.75472(12) 0.01283(19) 0.0327(5) Uani 1 1 d . . . H8BA H 0.6547 0.7832 -0.0622 0.039 Uiso 1 1 calc R . . H8BB H 0.6307 0.8020 0.0692 0.039 Uiso 1 1 calc R . . C9B C 0.54085(13) 0.64407(13) 0.14517(15) 0.0238(4) Uani 1 1 d . . . H9BA H 0.5256 0.6931 0.1965 0.036 Uiso 1 1 calc R . . H9BB H 0.5982 0.6192 0.1678 0.036 Uiso 1 1 calc R . . H9BC H 0.4951 0.5982 0.1503 0.036 Uiso 1 1 calc R . . 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 0.01699(8) 0.01435(9) 0.01341(8) -0.00106(7) 0.00109(7) -0.00279(7) Zn2 0.01636(9) 0.01954(10) 0.01531(9) 0.00106(8) -0.00228(7) -0.00051(7) Cl1A 0.02122(18) 0.01717(19) 0.02146(19) -0.00113(17) -0.00161(16) -0.00546(15) Cl2A 0.02624(19) 0.0206(2) 0.01393(17) -0.00315(15) -0.00005(15) -0.00326(17) Cl1B 0.0257(2) 0.0393(3) 0.0180(2) 0.00828(19) -0.00368(16) 0.00104(19) Cl2B 0.01966(19) 0.0201(2) 0.0277(2) 0.00367(17) -0.00002(16) -0.00136(16) S1A 0.01756(19) 0.0175(2) 0.0183(2) -0.00097(16) -0.00046(14) 0.00184(16) S2A 0.02187(19) 0.01570(19) 0.01622(18) 0.00277(15) -0.00116(16) -0.00017(16) S1B 0.0219(2) 0.0167(2) 0.0282(2) -0.00278(19) 0.00533(17) 0.00285(16) S2B 0.0284(2) 0.0258(3) 0.0250(2) 0.0061(2) 0.00603(18) 0.01307(19) N1A 0.0174(6) 0.0113(6) 0.0132(6) -0.0011(5) -0.0009(5) -0.0016(5) N1B 0.0200(7) 0.0135(7) 0.0138(6) 0.0015(6) 0.0017(5) -0.0042(5) C1A 0.0265(9) 0.0291(10) 0.0229(9) 0.0017(8) -0.0073(7) -0.0057(8) C2A 0.0190(8) 0.0111(8) 0.0245(8) -0.0013(7) -0.0011(6) 0.0003(6) C3A 0.0160(8) 0.0135(8) 0.0159(7) -0.0015(6) -0.0035(6) -0.0014(6) C4A 0.0230(8) 0.0157(8) 0.0181(8) 0.0031(6) -0.0019(6) -0.0037(7) C5A 0.0208(8) 0.0244(9) 0.0158(8) 0.0009(7) 0.0028(6) -0.0045(7) C6A 0.0182(8) 0.0221(9) 0.0164(8) -0.0036(7) 0.0001(6) 0.0012(7) C7A 0.0178(8) 0.0149(8) 0.0140(7) -0.0009(6) -0.0036(6) 0.0015(6) C8A 0.0281(9) 0.0148(8) 0.0154(8) -0.0007(6) 0.0001(6) 0.0035(7) C9A 0.0216(9) 0.0360(11) 0.0205(8) -0.0041(8) -0.0030(7) -0.0048(8) C1B 0.0224(8) 0.0251(9) 0.0231(8) 0.0079(8) 0.0030(6) 0.0032(7) C2B 0.0227(9) 0.0271(10) 0.0261(9) 0.0141(8) 0.0031(7) 0.0072(7) C3B 0.0196(8) 0.0280(9) 0.0163(8) 0.0098(7) -0.0003(6) -0.0037(8) C4B 0.0302(10) 0.0598(15) 0.0260(10) 0.0118(11) -0.0101(8) -0.0150(10) C5B 0.0561(15) 0.0690(18) 0.0228(10) 0.0022(11) -0.0090(10) -0.0387(14) C6B 0.0681(16) 0.0295(11) 0.0202(9) -0.0085(9) 0.0149(10) -0.0293(11) C7B 0.0361(10) 0.0176(9) 0.0183(8) 0.0000(7) 0.0116(7) -0.0094(8) C8B 0.0471(12) 0.0122(9) 0.0387(11) 0.0033(8) 0.0230(10) 0.0027(8) C9B 0.0261(9) 0.0234(10) 0.0220(9) 0.0018(7) 0.0059(7) -0.0020(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1A 2.0785(15) . ? Zn1 Cl2A 2.2333(8) . ? Zn1 Cl1A 2.2548(7) . ? Zn1 S1A 2.5741(9) . ? Zn1 S2A 2.5814(9) . ? Zn2 N1B 2.0828(15) . ? Zn2 Cl1B 2.2190(8) . ? Zn2 Cl2B 2.2326(8) . ? Zn2 S1B 2.6168(9) . ? Zn2 S2B 2.6318(8) . ? S1A C1A 1.795(2) . ? S1A C2A 1.8056(18) . ? S2A C8A 1.8002(18) . ? S2A C9A 1.8039(19) . ? S1B C2B 1.796(2) . ? S1B C1B 1.8022(19) . ? S2B C9B 1.7931(19) . ? S2B C8B 1.808(2) . ? N1A C7A 1.345(2) . ? N1A C3A 1.348(2) . ? N1B C7B 1.344(2) . ? N1B C3B 1.349(2) . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C2A C3A 1.501(2) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.386(2) . ? C4A C5A 1.388(3) . ? C4A H4AA 0.9500 . ? C5A C6A 1.376(3) . ? C5A H5AA 0.9500 . ? C6A C7A 1.386(2) . ? C6A H6AA 0.9500 . ? C7A C8A 1.508(2) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C9A H9AA 0.9800 . ? C9A H9AB 0.9800 . ? C9A H9AC 0.9800 . ? C1B H1BA 0.9800 . ? C1B H1BB 0.9800 . ? C1B H1BC 0.9800 . ? C2B C3B 1.502(3) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.381(3) . ? C4B C5B 1.374(4) . ? C4B H4BA 0.9500 . ? C5B C6B 1.381(4) . ? C5B H5BA 0.9500 . ? C6B C7B 1.390(3) . ? C6B H6BA 0.9500 . ? C7B C8B 1.499(3) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? 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 N1A Zn1 Cl2A 117.21(4) . . ? N1A Zn1 Cl1A 113.15(4) . . ? Cl2A Zn1 Cl1A 129.62(2) . . ? N1A Zn1 S1A 81.78(4) . . ? Cl2A Zn1 S1A 88.89(3) . . ? Cl1A Zn1 S1A 97.09(3) . . ? N1A Zn1 S2A 79.79(4) . . ? Cl2A Zn1 S2A 95.82(2) . . ? Cl1A Zn1 S2A 93.96(3) . . ? S1A Zn1 S2A 161.101(16) . . ? N1B Zn2 Cl1B 119.52(5) . . ? N1B Zn2 Cl2B 117.61(4) . . ? Cl1B Zn2 Cl2B 122.87(2) . . ? N1B Zn2 S1B 79.12(5) . . ? Cl1B Zn2 S1B 98.68(2) . . ? Cl2B Zn2 S1B 92.08(3) . . ? N1B Zn2 S2B 79.96(5) . . ? Cl1B Zn2 S2B 91.63(3) . . ? Cl2B Zn2 S2B 97.55(3) . . ? S1B Zn2 S2B 159.083(18) . . ? C1A S1A C2A 100.74(9) . . ? C1A S1A Zn1 109.80(7) . . ? C2A S1A Zn1 88.77(6) . . ? C8A S2A C9A 100.72(9) . . ? C8A S2A Zn1 90.69(6) . . ? C9A S2A Zn1 105.07(7) . . ? C2B S1B C1B 99.45(9) . . ? C2B S1B Zn2 89.42(6) . . ? C1B S1B Zn2 106.02(7) . . ? C9B S2B C8B 99.72(10) . . ? C9B S2B Zn2 107.83(7) . . ? C8B S2B Zn2 86.44(7) . . ? C7A N1A C3A 119.38(14) . . ? C7A N1A Zn1 120.76(11) . . ? C3A N1A Zn1 119.58(11) . . ? C7B N1B C3B 120.00(16) . . ? C7B N1B Zn2 119.38(13) . . ? C3B N1B Zn2 120.60(12) . . ? S1A C1A H1AA 109.5 . . ? S1A C1A H1AB 109.5 . . ? H1AA C1A H1AB 109.5 . . ? S1A C1A H1AC 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C3A C2A S1A 114.08(12) . . ? C3A C2A H2AA 108.7 . . ? S1A C2A H2AA 108.7 . . ? C3A C2A H2AB 108.7 . . ? S1A C2A H2AB 108.7 . . ? H2AA C2A H2AB 107.6 . . ? N1A C3A C4A 121.55(15) . . ? N1A C3A C2A 117.30(15) . . ? C4A C3A C2A 121.08(16) . . ? C3A C4A C5A 118.69(16) . . ? C3A C4A H4AA 120.7 . . ? C5A C4A H4AA 120.7 . . ? C6A C5A C4A 119.72(16) . . ? C6A C5A H5AA 120.1 . . ? C4A C5A H5AA 120.1 . . ? C5A C6A C7A 118.89(16) . . ? C5A C6A H6AA 120.6 . . ? C7A C6A H6AA 120.6 . . ? N1A C7A C6A 121.73(16) . . ? N1A C7A C8A 118.44(14) . . ? C6A C7A C8A 119.81(15) . . ? C7A C8A S2A 114.71(12) . . ? C7A C8A H8AA 108.6 . . ? S2A C8A H8AA 108.6 . . ? C7A C8A H8AB 108.6 . . ? S2A C8A H8AB 108.6 . . ? H8AA C8A H8AB 107.6 . . ? S2A C9A H9AA 109.5 . . ? S2A C9A H9AB 109.5 . . ? H9AA C9A H9AB 109.5 . . ? S2A C9A H9AC 109.5 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? S1B C1B H1BA 109.5 . . ? S1B C1B H1BB 109.5 . . ? H1BA C1B H1BB 109.5 . . ? S1B C1B H1BC 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C3B C2B S1B 113.47(12) . . ? C3B C2B H2BA 108.9 . . ? S1B C2B H2BA 108.9 . . ? C3B C2B H2BB 108.9 . . ? S1B C2B H2BB 108.9 . . ? H2BA C2B H2BB 107.7 . . ? N1B C3B C4B 121.69(19) . . ? N1B C3B C2B 118.38(15) . . ? C4B C3B C2B 119.92(18) . . ? C5B C4B C3B 118.6(2) . . ? C5B C4B H4BA 120.7 . . ? C3B C4B H4BA 120.7 . . ? C4B C5B C6B 119.9(2) . . ? C4B C5B H5BA 120.1 . . ? C6B C5B H5BA 120.1 . . ? C5B C6B C7B 119.3(2) . . ? C5B C6B H6BA 120.3 . . ? C7B C6B H6BA 120.3 . . ? N1B C7B C6B 120.5(2) . . ? N1B C7B C8B 117.51(17) . . ? C6B C7B C8B 121.95(19) . . ? C7B C8B S2B 113.10(13) . . ? C7B C8B H8BA 109.0 . . ? S2B C8B H8BA 109.0 . . ? C7B C8B H8BB 109.0 . . ? S2B C8B H8BB 109.0 . . ? H8BA C8B H8BB 107.8 . . ? S2B C9B H9BA 109.5 . . ? S2B C9B H9BB 109.5 . . ? H9BA C9B H9BB 109.5 . . ? S2B C9B H9BC 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? 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 N1A Zn1 S1A C1A 73.24(8) . . . . ? Cl2A Zn1 S1A C1A -169.06(7) . . . . ? Cl1A Zn1 S1A C1A -39.24(7) . . . . ? S2A Zn1 S1A C1A 86.07(9) . . . . ? N1A Zn1 S1A C2A -27.74(7) . . . . ? Cl2A Zn1 S1A C2A 89.96(6) . . . . ? Cl1A Zn1 S1A C2A -140.22(6) . . . . ? S2A Zn1 S1A C2A -14.91(8) . . . . ? N1A Zn1 S2A C8A -29.63(7) . . . . ? Cl2A Zn1 S2A C8A -146.29(6) . . . . ? Cl1A Zn1 S2A C8A 83.20(6) . . . . ? S1A Zn1 S2A C8A -42.53(8) . . . . ? N1A Zn1 S2A C9A 71.66(8) . . . . ? Cl2A Zn1 S2A C9A -45.00(7) . . . . ? Cl1A Zn1 S2A C9A -175.51(6) . . . . ? S1A Zn1 S2A C9A 58.76(8) . . . . ? N1B Zn2 S1B C2B 31.41(7) . . . . ? Cl1B Zn2 S1B C2B 149.98(6) . . . . ? Cl2B Zn2 S1B C2B -86.32(6) . . . . ? S2B Zn2 S1B C2B 31.29(8) . . . . ? N1B Zn2 S1B C1B -68.26(8) . . . . ? Cl1B Zn2 S1B C1B 50.31(7) . . . . ? Cl2B Zn2 S1B C1B 174.02(6) . . . . ? S2B Zn2 S1B C1B -68.38(9) . . . . ? N1B Zn2 S2B C9B -65.97(8) . . . . ? Cl1B Zn2 S2B C9B 174.33(7) . . . . ? Cl2B Zn2 S2B C9B 50.86(7) . . . . ? S1B Zn2 S2B C9B -65.85(9) . . . . ? N1B Zn2 S2B C8B 33.11(8) . . . . ? Cl1B Zn2 S2B C8B -86.60(8) . . . . ? Cl2B Zn2 S2B C8B 149.93(7) . . . . ? S1B Zn2 S2B C8B 33.23(9) . . . . ? Cl2A Zn1 N1A C7A 115.99(11) . . . . ? Cl1A Zn1 N1A C7A -65.30(12) . . . . ? S1A Zn1 N1A C7A -159.53(12) . . . . ? S2A Zn1 N1A C7A 24.66(11) . . . . ? Cl2A Zn1 N1A C3A -70.06(12) . . . . ? Cl1A Zn1 N1A C3A 108.64(11) . . . . ? S1A Zn1 N1A C3A 14.41(11) . . . . ? S2A Zn1 N1A C3A -161.40(12) . . . . ? Cl1B Zn2 N1B C7B 64.94(13) . . . . ? Cl2B Zn2 N1B C7B -114.54(12) . . . . ? S1B Zn2 N1B C7B 158.83(13) . . . . ? S2B Zn2 N1B C7B -21.22(12) . . . . ? Cl1B Zn2 N1B C3B -116.73(12) . . . . ? Cl2B Zn2 N1B C3B 63.78(13) . . . . ? S1B Zn2 N1B C3B -22.84(12) . . . . ? S2B Zn2 N1B C3B 157.11(13) . . . . ? C1A S1A C2A C3A -67.17(14) . . . . ? Zn1 S1A C2A C3A 42.75(12) . . . . ? C7A N1A C3A C4A 1.8(2) . . . . ? Zn1 N1A C3A C4A -172.27(12) . . . . ? C7A N1A C3A C2A -175.34(14) . . . . ? Zn1 N1A C3A C2A 10.63(19) . . . . ? S1A C2A C3A N1A -42.91(19) . . . . ? S1A C2A C3A C4A 139.98(14) . . . . ? N1A C3A C4A C5A -0.1(2) . . . . ? C2A C3A C4A C5A 176.90(15) . . . . ? C3A C4A C5A C6A -1.3(2) . . . . ? C4A C5A C6A C7A 1.0(2) . . . . ? C3A N1A C7A C6A -2.1(2) . . . . ? Zn1 N1A C7A C6A 171.89(12) . . . . ? C3A N1A C7A C8A 179.80(14) . . . . ? Zn1 N1A C7A C8A -6.25(19) . . . . ? C5A C6A C7A N1A 0.7(2) . . . . ? C5A C6A C7A C8A 178.80(15) . . . . ? N1A C7A C8A S2A -28.23(19) . . . . ? C6A C7A C8A S2A 153.60(13) . . . . ? C9A S2A C8A C7A -67.93(14) . . . . ? Zn1 S2A C8A C7A 37.55(12) . . . . ? C1B S1B C2B C3B 63.84(14) . . . . ? Zn2 S1B C2B C3B -42.31(12) . . . . ? C7B N1B C3B C4B 0.2(3) . . . . ? Zn2 N1B C3B C4B -178.11(14) . . . . ? C7B N1B C3B C2B 179.00(15) . . . . ? Zn2 N1B C3B C2B 0.7(2) . . . . ? S1B C2B C3B N1B 35.9(2) . . . . ? S1B C2B C3B C4B -145.26(16) . . . . ? N1B C3B C4B C5B 0.4(3) . . . . ? C2B C3B C4B C5B -178.35(18) . . . . ? C3B C4B C5B C6B -0.4(3) . . . . ? C4B C5B C6B C7B -0.2(3) . . . . ? C3B N1B C7B C6B -0.9(2) . . . . ? Zn2 N1B C7B C6B 177.48(13) . . . . ? C3B N1B C7B C8B 176.63(15) . . . . ? Zn2 N1B C7B C8B -5.0(2) . . . . ? C5B C6B C7B N1B 0.9(3) . . . . ? C5B C6B C7B C8B -176.52(18) . . . . ? N1B C7B C8B S2B 44.3(2) . . . . ? C6B C7B C8B S2B -138.23(16) . . . . ? C9B S2B C8B C7B 60.03(16) . . . . ? Zn2 S2B C8B C7B -47.46(14) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C2A H2AA Cl2B 0.99 2.69 3.527(2) 142.9 . C2A H2AB Cl1B 0.99 2.68 3.563(2) 149.3 2_665 C8A H8AB Cl2A 0.99 2.67 3.480(2) 139.0 2_654 C1B H1BA Cl1A 0.98 2.80 3.762(2) 166.7 4 C8B H8BA Cl2A 0.99 2.72 3.445(2) 130.1 2_664 _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.323 _refine_diff_density_min -0.396 _refine_diff_density_rms 0.048