#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7005081.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_7005081 loop_ _publ_author_name 'Galardon, Erwan' 'Giorgi, Michel' 'Artaud, Isabelle' _publ_section_title ; Modeling the inhibition of peptide deformylase by hydroxamic acids: influence of the sulfur donor. ; _journal_issue 10 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 1047 _journal_page_last 1052 _journal_year 2007 _chemical_formula_sum 'C35 H50 Cl N9 O3 S2 Zn2' _chemical_formula_weight 875.15 _chemical_name_systematic ; ? ; _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.9261(2) _cell_length_b 22.2870(5) _cell_length_c 17.3416(4) _cell_measurement_reflns_used 38865 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.49 _cell_measurement_theta_min 0.91 _cell_volume 4609.35(17) _computing_cell_refinement 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD (Bruker-Nonius, 1998)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'Phi scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.0258 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 38865 _diffrn_reflns_theta_full 28.49 _diffrn_reflns_theta_max 28.49 _diffrn_reflns_theta_min 3.23 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.230 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1824 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .3 _refine_diff_density_max 0.880 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.092 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.102(17) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 468 _refine_ls_number_reflns 5830 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0717 _refine_ls_R_factor_gt 0.0627 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+3.7929P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1835 _refine_ls_wR_factor_ref 0.1950 _reflns_number_gt 5177 _reflns_number_total 5830 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file b616212f.txt _[local]_cod_data_source_block shelxl_3 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7005081 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.53399(6) 0.10337(3) 0.55169(4) 0.0436(2) Uani 1 1 d . . . Zn2 Zn 0.45408(6) 0.59742(3) 0.41101(4) 0.0434(2) Uani 1 1 d . . . Cl1 Cl 0.56876(15) 0.52159(8) 0.40083(15) 0.0639(5) Uani 1 1 d . . . S1 S 0.52851(12) 0.20516(7) 0.54970(14) 0.0494(4) Uani 1 1 d . . . S2 S 0.47453(12) 0.69811(7) 0.42349(12) 0.0480(4) Uani 1 1 d . . . O1 O 0.4624(4) 0.0311(2) 0.5990(3) 0.0556(12) Uani 1 1 d . . . O2 O 0.3925(6) 0.0848(3) 0.4766(5) 0.087(2) Uani 1 1 d . . . O1W O 0.9285(13) 0.3704(7) 0.2647(10) 0.090(4) Uiso 0.50 1 d P . . O2W O 0.6069(15) 0.4025(7) 0.2623(12) 0.101(5) Uiso 0.50 1 d P . . N1 N 0.6695(4) 0.0907(2) 0.4803(3) 0.0373(10) Uani 1 1 d . . . N2 N 0.7610(4) 0.1248(2) 0.4954(3) 0.0375(10) Uani 1 1 d . . . N3 N 0.7534(4) 0.1391(2) 0.6305(3) 0.0370(10) Uani 1 1 d . . . N4 N 0.6610(5) 0.1035(2) 0.6480(3) 0.0402(12) Uani 1 1 d . . . N5 N 0.3775(6) 0.0117(3) 0.5644(3) 0.0545(13) Uani 1 1 d . . . N6 N 0.3237(4) 0.5872(2) 0.4897(3) 0.0387(11) Uani 1 1 d . . . N7 N 0.2340(4) 0.6228(2) 0.4749(3) 0.0361(10) Uani 1 1 d . . . N8 N 0.2472(4) 0.6374(2) 0.3387(3) 0.0363(10) Uani 1 1 d . . . N9 N 0.3351(4) 0.5997(2) 0.3236(3) 0.0364(11) Uani 1 1 d . . . C1 C 0.6957(5) 0.0560(3) 0.4198(4) 0.0417(12) Uani 1 1 d . . . C2 C 0.8046(6) 0.0677(3) 0.3958(4) 0.0492(15) Uani 1 1 d . . . H2 H 0.8422 0.0497 0.3550 0.059 Uiso 1 1 calc R . . C3 C 0.8460(6) 0.1114(3) 0.4445(4) 0.0463(14) Uani 1 1 d . . . C4 C 0.6127(6) 0.0128(3) 0.3880(4) 0.0521(16) Uani 1 1 d . . . H4A H 0.6037 -0.0201 0.4231 0.062 Uiso 1 1 calc R . . H4B H 0.6388 -0.0020 0.3392 0.062 Uiso 1 1 calc R . . H4C H 0.5419 0.0326 0.3810 0.062 Uiso 1 1 calc R . . C5 C 0.9587(6) 0.1397(4) 0.4495(7) 0.068(2) Uani 1 1 d . . . H5A H 0.9504 0.1821 0.4575 0.082 Uiso 1 1 calc R . . H5B H 0.9989 0.1327 0.4024 0.082 Uiso 1 1 calc R . . H5C H 0.9994 0.1226 0.4919 0.082 Uiso 1 1 calc R . . C6 C 0.7611(4) 0.1689(2) 0.5573(4) 0.0353(10) Uani 1 1 d . . . H6 H 0.8365 0.1864 0.5564 0.042 Uiso 1 1 calc R . . C7 C 0.8283(5) 0.1402(3) 0.6910(4) 0.0390(12) Uani 1 1 d . . . C8 C 0.7835(6) 0.1036(3) 0.7479(4) 0.0471(15) Uani 1 1 d . . . H8 H 0.8150 0.0950 0.7957 0.057 Uiso 1 1 calc R . . C9 C 0.6806(5) 0.0822(3) 0.7189(4) 0.0422(13) Uani 1 1 d . . . C10 C 0.6015(6) 0.0411(4) 0.7551(4) 0.0554(16) Uani 1 1 d . . . H10A H 0.5647 0.0177 0.7161 0.066 Uiso 1 1 calc R . . H10B H 0.5466 0.0636 0.7834 0.066 Uiso 1 1 calc R . . H10C H 0.6409 0.0149 0.7896 0.066 Uiso 1 1 calc R . . C11 C 0.9359(6) 0.1718(4) 0.6867(5) 0.0570(18) Uani 1 1 d . . . H11A H 0.9651 0.1775 0.7377 0.068 Uiso 1 1 calc R . . H11B H 0.9252 0.2102 0.6625 0.068 Uiso 1 1 calc R . . H11C H 0.9880 0.1485 0.6568 0.068 Uiso 1 1 calc R . . C12 C 0.6809(5) 0.2227(3) 0.5448(4) 0.0422(12) Uani 1 1 d . . . C13 C 0.7080(7) 0.2497(4) 0.4656(6) 0.064(2) Uani 1 1 d . . . H13A H 0.6618 0.2843 0.4570 0.077 Uiso 1 1 calc R . . H13B H 0.6937 0.2204 0.4262 0.077 Uiso 1 1 calc R . . H13C H 0.7855 0.2612 0.4640 0.077 Uiso 1 1 calc R . . C14 C 0.7068(6) 0.2680(3) 0.6089(6) 0.059(2) Uani 1 1 d . . . H14A H 0.7856 0.2767 0.6092 0.071 Uiso 1 1 calc R . . H14B H 0.6854 0.2514 0.6578 0.071 Uiso 1 1 calc R . . H14C H 0.6655 0.3043 0.5998 0.071 Uiso 1 1 calc R . . C15 C 0.3411(7) 0.0401(4) 0.5021(6) 0.069(2) Uani 1 1 d . . . H15 H 0.2768 0.0266 0.4771 0.083 Uiso 1 1 calc R . . C16 C 0.3203(6) -0.0399(3) 0.5976(5) 0.0517(15) Uani 1 1 d . . . C17 C 0.3529(8) -0.0593(4) 0.6685(5) 0.069(2) Uani 1 1 d . . . H17 H 0.4095 -0.0393 0.6949 0.082 Uiso 1 1 calc R . . C18 C 0.3031(10) -0.1074(4) 0.7005(8) 0.089(3) Uani 1 1 d . . . H18 H 0.3285 -0.1205 0.7483 0.107 Uiso 1 1 calc R . . C19 C 0.2188(11) -0.1373(5) 0.6669(8) 0.095(3) Uani 1 1 d . . . H19 H 0.1844 -0.1695 0.6914 0.114 Uiso 1 1 calc R . . C20 C 0.1841(10) -0.1184(5) 0.5935(8) 0.091(3) Uani 1 1 d . . . H20 H 0.1270 -0.1387 0.5679 0.109 Uiso 1 1 calc R . . C21 C 0.2343(8) -0.0704(4) 0.5601(7) 0.079(3) Uani 1 1 d . . . H21 H 0.2110 -0.0577 0.5115 0.095 Uiso 1 1 calc R . . C22 C 0.2963(5) 0.5530(3) 0.5489(4) 0.0443(12) Uani 1 1 d . . . C23 C 0.1869(6) 0.5669(3) 0.5722(5) 0.0559(17) Uani 1 1 d . . . H23 H 0.1471 0.5491 0.6123 0.067 Uiso 1 1 calc R . . C24 C 0.1500(6) 0.6113(3) 0.5248(4) 0.0457(14) Uani 1 1 d . . . C25 C 0.0394(6) 0.6433(4) 0.5226(6) 0.069(3) Uani 1 1 d . . . H25A H 0.0498 0.6844 0.5375 0.083 Uiso 1 1 calc R . . H25B H -0.0118 0.6243 0.5577 0.083 Uiso 1 1 calc R . . H25C H 0.0094 0.6417 0.4713 0.083 Uiso 1 1 calc R . . C26 C 0.3767(7) 0.5088(3) 0.5838(5) 0.0575(17) Uani 1 1 d . . . H26A H 0.4254 0.4935 0.5444 0.069 Uiso 1 1 calc R . . H26B H 0.3355 0.4763 0.6065 0.069 Uiso 1 1 calc R . . H26C H 0.4205 0.5284 0.6227 0.069 Uiso 1 1 calc R . . C27 C 0.2385(4) 0.6671(2) 0.4137(4) 0.0342(10) Uani 1 1 d . . . H27 H 0.1646 0.6863 0.4138 0.041 Uiso 1 1 calc R . . C28 C 0.1750(5) 0.6385(3) 0.2794(4) 0.0404(13) Uani 1 1 d . . . C29 C 0.2181(6) 0.6026(3) 0.2233(4) 0.0470(15) Uani 1 1 d . . . H29 H 0.1877 0.5953 0.1748 0.056 Uiso 1 1 calc R . . C30 C 0.3183(5) 0.5786(3) 0.2537(4) 0.0409(12) Uani 1 1 d . . . C31 C 0.3981(6) 0.5353(3) 0.2159(5) 0.0564(17) Uani 1 1 d . . . H31A H 0.4683 0.5357 0.2429 0.068 Uiso 1 1 calc R . . H31B H 0.4100 0.5471 0.1632 0.068 Uiso 1 1 calc R . . H31C H 0.3669 0.4957 0.2173 0.068 Uiso 1 1 calc R . . C32 C 0.0693(7) 0.6740(3) 0.2795(5) 0.0597(19) Uani 1 1 d . . . H32A H 0.0232 0.6616 0.3220 0.072 Uiso 1 1 calc R . . H32B H 0.0297 0.6673 0.2320 0.072 Uiso 1 1 calc R . . H32C H 0.0867 0.7158 0.2844 0.072 Uiso 1 1 calc R . . C33 C 0.3241(4) 0.7189(2) 0.4274(4) 0.0376(12) Uani 1 1 d . . . C34 C 0.2976(7) 0.7438(4) 0.5074(6) 0.071(3) Uani 1 1 d . . . H34A H 0.3462 0.7772 0.5181 0.085 Uiso 1 1 calc R . . H34B H 0.3090 0.7131 0.5454 0.085 Uiso 1 1 calc R . . H34C H 0.2210 0.7570 0.5089 0.085 Uiso 1 1 calc R . . C35 C 0.3011(6) 0.7660(3) 0.3673(6) 0.0597(19) Uani 1 1 d . . . H35A H 0.3180 0.7502 0.3172 0.072 Uiso 1 1 calc R . . H35B H 0.3471 0.8005 0.3771 0.072 Uiso 1 1 calc R . . H35C H 0.2235 0.7773 0.3694 0.072 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 0.0383(3) 0.0479(4) 0.0445(4) -0.0038(3) 0.0052(3) -0.0067(2) Zn2 0.0366(3) 0.0451(4) 0.0484(4) 0.0047(3) 0.0036(3) 0.0025(2) Cl1 0.0490(8) 0.0624(9) 0.0803(12) 0.0071(10) 0.0050(9) 0.0126(7) S1 0.0344(6) 0.0477(7) 0.0660(10) -0.0033(9) -0.0011(7) 0.0053(5) S2 0.0342(6) 0.0463(7) 0.0635(11) 0.0040(7) -0.0039(7) -0.0059(5) O1 0.045(2) 0.058(3) 0.064(3) 0.018(2) 0.018(2) 0.0023(19) O2 0.068(4) 0.103(4) 0.089(5) 0.039(4) -0.032(3) -0.032(3) N1 0.039(2) 0.041(2) 0.032(2) -0.011(2) 0.0008(19) -0.0042(19) N2 0.033(2) 0.043(2) 0.037(2) -0.006(2) 0.0048(19) -0.0024(18) N3 0.035(2) 0.042(2) 0.034(3) 0.000(2) -0.0036(19) -0.0045(19) N4 0.037(3) 0.047(3) 0.037(3) -0.002(2) -0.002(2) -0.0056(19) N5 0.076(4) 0.050(3) 0.038(3) -0.006(2) 0.005(3) 0.011(3) N6 0.034(2) 0.037(2) 0.045(3) 0.001(2) -0.005(2) 0.0015(18) N7 0.035(2) 0.038(2) 0.036(2) 0.009(2) 0.0024(19) -0.0006(18) N8 0.033(2) 0.039(2) 0.037(3) 0.004(2) 0.0015(19) 0.0020(18) N9 0.033(2) 0.042(3) 0.034(3) 0.0007(19) 0.0040(19) 0.0007(17) C1 0.045(3) 0.042(3) 0.038(3) -0.009(3) -0.007(3) 0.000(2) C2 0.053(3) 0.055(3) 0.040(4) -0.013(3) 0.006(3) 0.004(3) C3 0.043(3) 0.052(3) 0.044(3) -0.007(3) 0.009(3) 0.003(3) C4 0.057(4) 0.047(3) 0.052(4) -0.013(3) -0.005(3) -0.006(3) C5 0.051(4) 0.070(5) 0.083(6) -0.024(5) 0.018(4) -0.010(3) C6 0.038(2) 0.035(2) 0.034(3) -0.003(2) 0.000(2) -0.0011(18) C7 0.036(3) 0.043(3) 0.038(3) -0.003(2) -0.006(2) -0.001(2) C8 0.044(3) 0.054(4) 0.043(4) 0.003(3) -0.004(3) 0.002(3) C9 0.037(3) 0.050(3) 0.040(3) -0.003(3) 0.002(2) -0.005(2) C10 0.059(4) 0.068(4) 0.039(3) 0.011(3) 0.003(3) -0.013(3) C11 0.043(3) 0.066(4) 0.062(4) 0.008(4) -0.012(3) -0.018(3) C12 0.034(3) 0.042(3) 0.050(3) 0.002(3) -0.002(2) 0.006(2) C13 0.053(4) 0.070(5) 0.070(5) 0.025(4) 0.010(3) 0.015(3) C14 0.048(4) 0.044(3) 0.086(6) -0.023(4) 0.000(4) 0.001(3) C15 0.061(4) 0.069(5) 0.078(5) 0.002(4) -0.014(4) -0.020(4) C16 0.045(3) 0.045(3) 0.065(4) -0.013(3) 0.006(3) -0.005(2) C17 0.075(5) 0.063(4) 0.067(5) -0.005(4) 0.008(4) -0.012(4) C18 0.107(8) 0.069(5) 0.091(7) -0.008(5) 0.020(7) -0.013(5) C19 0.108(9) 0.073(6) 0.103(8) -0.010(6) 0.018(7) -0.028(6) C20 0.088(7) 0.066(5) 0.117(9) -0.009(6) -0.012(7) -0.030(5) C21 0.066(5) 0.065(4) 0.106(7) -0.007(5) -0.019(5) -0.010(4) C22 0.049(3) 0.044(3) 0.039(3) 0.000(3) 0.005(3) -0.002(2) C23 0.056(4) 0.059(4) 0.053(4) 0.018(3) 0.005(3) -0.002(3) C24 0.042(3) 0.049(3) 0.046(4) 0.011(3) 0.008(3) -0.001(2) C25 0.044(4) 0.084(6) 0.081(6) 0.030(5) 0.024(4) 0.014(3) C26 0.066(4) 0.052(3) 0.055(4) 0.016(3) 0.000(3) 0.011(3) C27 0.035(2) 0.036(2) 0.032(2) 0.004(2) 0.001(2) -0.0010(18) C28 0.040(3) 0.038(3) 0.043(3) 0.006(2) -0.007(2) 0.001(2) C29 0.054(4) 0.050(3) 0.037(3) 0.000(3) -0.011(3) -0.001(3) C30 0.039(3) 0.046(3) 0.038(3) -0.003(3) 0.006(2) -0.005(2) C31 0.047(3) 0.061(4) 0.061(4) -0.018(4) 0.006(3) 0.007(3) C32 0.064(4) 0.055(4) 0.060(5) -0.010(3) -0.024(4) 0.019(3) C33 0.032(2) 0.035(2) 0.046(3) 0.001(2) 0.003(2) -0.0035(18) C34 0.057(5) 0.072(5) 0.084(6) -0.034(5) 0.015(4) -0.023(4) C35 0.049(4) 0.040(3) 0.090(6) 0.013(4) 0.007(4) -0.010(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' Zn Zn 0.2839 1.4301 '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' S S 0.1246 0.1234 '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' N N 0.0061 0.0033 '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 N1 118.2(2) . . ? O1 Zn1 O2 76.2(2) . . ? N1 Zn1 O2 102.9(3) . . ? O1 Zn1 N4 89.1(2) . . ? N1 Zn1 N4 85.3(2) . . ? O2 Zn1 N4 165.2(2) . . ? O1 Zn1 S1 143.07(16) . . ? N1 Zn1 S1 98.66(15) . . ? O2 Zn1 S1 99.1(2) . . ? N4 Zn1 S1 91.66(14) . . ? N9 Zn2 N6 88.33(19) . . ? N9 Zn2 Cl1 112.84(15) . . ? N6 Zn2 Cl1 115.86(15) . . ? N9 Zn2 S2 96.85(14) . . ? N6 Zn2 S2 97.27(15) . . ? Cl1 Zn2 S2 134.99(7) . . ? C12 S1 Zn1 100.51(19) . . ? C33 S2 Zn2 98.41(17) . . ? N5 O1 Zn1 115.2(4) . . ? C15 O2 Zn1 108.7(6) . . ? C1 N1 N2 106.6(5) . . ? C1 N1 Zn1 137.2(4) . . ? N2 N1 Zn1 116.1(4) . . ? N1 N2 C3 110.4(5) . . ? N1 N2 C6 121.4(5) . . ? C3 N2 C6 128.2(5) . . ? C7 N3 N4 111.0(5) . . ? C7 N3 C6 128.5(5) . . ? N4 N3 C6 120.5(5) . . ? C9 N4 N3 105.3(5) . . ? C9 N4 Zn1 142.8(4) . . ? N3 N4 Zn1 111.8(4) . . ? O1 N5 C15 119.4(6) . . ? O1 N5 C16 117.4(6) . . ? C15 N5 C16 123.1(7) . . ? C22 N6 N7 106.8(5) . . ? C22 N6 Zn2 139.4(4) . . ? N7 N6 Zn2 113.6(4) . . ? C24 N7 N6 110.7(5) . . ? C24 N7 C27 128.8(5) . . ? N6 N7 C27 120.5(5) . . ? C28 N8 N9 110.9(5) . . ? C28 N8 C27 128.9(5) . . ? N9 N8 C27 120.1(5) . . ? C30 N9 N8 106.1(5) . . ? C30 N9 Zn2 140.2(4) . . ? N8 N9 Zn2 113.5(4) . . ? N1 C1 C2 110.1(5) . . ? N1 C1 C4 120.6(6) . . ? C2 C1 C4 129.3(6) . . ? C3 C2 C1 106.5(5) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? N2 C3 C2 106.3(6) . . ? N2 C3 C5 122.4(6) . . ? C2 C3 C5 131.2(6) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N3 C6 N2 109.9(4) . . ? N3 C6 C12 116.2(5) . . ? N2 C6 C12 114.8(5) . . ? N3 C6 H6 104.9 . . ? N2 C6 H6 104.9 . . ? C12 C6 H6 104.9 . . ? N3 C7 C8 106.4(5) . . ? N3 C7 C11 122.5(6) . . ? C8 C7 C11 131.0(6) . . ? C7 C8 C9 106.3(6) . . ? C7 C8 H8 126.8 . . ? C9 C8 H8 126.8 . . ? N4 C9 C8 111.0(6) . . ? N4 C9 C10 120.4(6) . . ? C8 C9 C10 128.6(6) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C11 H11A 109.5 . . ? C7 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C7 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C12 C13 110.4(6) . . ? C14 C12 C6 106.5(5) . . ? C13 C12 C6 107.4(5) . . ? C14 C12 S1 107.6(5) . . ? C13 C12 S1 109.2(5) . . ? C6 C12 S1 115.7(4) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O2 C15 N5 120.6(7) . . ? O2 C15 H15 119.7 . . ? N5 C15 H15 119.7 . . ? C17 C16 C21 118.6(8) . . ? C17 C16 N5 118.3(7) . . ? C21 C16 N5 123.1(8) . . ? C18 C17 C16 120.0(10) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 123.2(13) . . ? C19 C18 H18 118.4 . . ? C17 C18 H18 118.4 . . ? C18 C19 C20 117.9(11) . . ? C18 C19 H19 121.1 . . ? C20 C19 H19 121.1 . . ? C21 C20 C19 119.6(10) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C16 120.7(11) . . ? C20 C21 H21 119.6 . . ? C16 C21 H21 119.6 . . ? N6 C22 C23 109.1(6) . . ? N6 C22 C26 122.2(6) . . ? C23 C22 C26 128.6(6) . . ? C24 C23 C22 106.8(6) . . ? C24 C23 H23 126.6 . . ? C22 C23 H23 126.6 . . ? N7 C24 C23 106.6(6) . . ? N7 C24 C25 123.2(6) . . ? C23 C24 C25 130.2(6) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C22 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N7 C27 N8 110.3(4) . . ? N7 C27 C33 114.5(5) . . ? N8 C27 C33 115.1(4) . . ? N7 C27 H27 105.3 . . ? N8 C27 H27 105.3 . . ? C33 C27 H27 105.3 . . ? N8 C28 C29 107.1(5) . . ? N8 C28 C32 123.5(6) . . ? C29 C28 C32 129.3(6) . . ? C28 C29 C30 106.0(6) . . ? C28 C29 H29 127.0 . . ? C30 C29 H29 127.0 . . ? N9 C30 C29 109.8(6) . . ? N9 C30 C31 122.3(6) . . ? C29 C30 C31 128.0(6) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C28 C32 H32A 109.5 . . ? C28 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C28 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C35 C33 C34 109.7(6) . . ? C35 C33 C27 106.9(5) . . ? C34 C33 C27 105.9(5) . . ? C35 C33 S2 109.0(4) . . ? C34 C33 S2 108.9(5) . . ? C27 C33 S2 116.3(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 2.000(5) . ? Zn1 N1 2.055(5) . ? Zn1 O2 2.172(6) . ? Zn1 N4 2.255(6) . ? Zn1 S1 2.2696(17) . ? Zn2 N9 2.077(6) . ? Zn2 N6 2.082(6) . ? Zn2 Cl1 2.1814(18) . ? Zn2 S2 2.2675(17) . ? S1 C12 1.861(6) . ? S2 C33 1.854(6) . ? O1 N5 1.255(8) . ? O2 C15 1.251(10) . ? N1 C1 1.341(8) . ? N1 N2 1.354(7) . ? N2 C3 1.377(8) . ? N2 C6 1.457(7) . ? N3 C7 1.379(7) . ? N3 N4 1.391(7) . ? N3 C6 1.436(8) . ? N4 C9 1.340(9) . ? N5 C15 1.325(11) . ? N5 C16 1.456(9) . ? N6 C22 1.319(8) . ? N6 N7 1.358(7) . ? N7 C24 1.348(8) . ? N7 C27 1.451(7) . ? N8 C28 1.341(8) . ? N8 N9 1.369(7) . ? N8 C27 1.462(8) . ? N9 C30 1.315(9) . ? C1 C2 1.388(9) . ? C1 C4 1.488(8) . ? C2 C3 1.380(9) . ? C2 H2 0.9300 . ? C3 C5 1.487(10) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C12 1.548(7) . ? C6 H6 0.9800 . ? C7 C8 1.388(10) . ? C7 C11 1.466(8) . ? C8 C9 1.410(9) . ? C8 H8 0.9300 . ? C9 C10 1.457(9) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C14 1.532(10) . ? C12 C13 1.534(11) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15 0.9300 . ? C16 C17 1.361(12) . ? C16 C21 1.392(11) . ? C17 C18 1.344(13) . ? C17 H17 0.9300 . ? C18 C19 1.340(17) . ? C18 H18 0.9300 . ? C19 C20 1.403(18) . ? C19 H19 0.9300 . ? C20 C21 1.355(15) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C23 1.401(10) . ? C22 C26 1.501(9) . ? C23 C24 1.360(10) . ? C23 H23 0.9300 . ? C24 C25 1.500(10) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C33 1.560(7) . ? C27 H27 0.9800 . ? C28 C29 1.360(10) . ? C28 C32 1.488(9) . ? C29 C30 1.410(10) . ? C29 H29 0.9300 . ? C30 C31 1.506(9) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C35 1.504(10) . ? C33 C34 1.527(11) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ?