# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Das, Samar' _publ_contact_author_name 'Dr Samar Das' _publ_contact_author_email skdsc@uohyd.ernet.in _publ_section_title ; A New Class of Neutral Coordination Polymers Based on a Metal-Mono(dithiolene) complex: Synthesis, Crystal Structure and Supramolecular Chemistry of [Zn(dmit)(4,4'-bpy)]n, [Zn(dmit)(4,4'-bpe)]n and [Zn(dmit)(bix)]n (4,4'-bpy = 4,4'-bipyridine, 4,4'-bpe = trans-1,2-Bis(4-pyridyl)ethene, bix = 1,4-bis(imidazole-1-ylmethyl)-benzene ; # Attachment '- structures.cif.cif' data_skd22_m _database_code_depnum_ccdc_archive 'CCDC 824385' #TrackingRef '- structures.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H8 N2 S5 Zn' _chemical_formula_weight 417.88 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.1288(16) _cell_length_b 14.655(3) _cell_length_c 11.670(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.561(3) _cell_angle_gamma 90.00 _cell_volume 1529.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour Redish-purple _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.815 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840 _exptl_absorpt_coefficient_mu 2.279 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5481 _exptl_absorpt_correction_T_max 0.8042 _exptl_absorpt_process_details 'SADABS (sheldrick 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 17501 _diffrn_reflns_av_R_equivalents 0.0549 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 28.26 _reflns_number_total 3608 _reflns_number_gt 2850 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart (2003)' _computing_cell_refinement 'Bruker Smart (2003)' _computing_data_reduction 'Bruker SAINT-plus (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1' _computing_publication_material SHELXTL-97 _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^)+(0.0585P)^2^+0.8375P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3608 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1133 _refine_ls_wR_factor_gt 0.1061 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.001 _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 0.32225(5) 0.20615(3) 0.37016(4) 0.01525(14) Uani 1 1 d . . . S3 S 0.84218(10) 0.19969(7) 0.40078(9) 0.0192(2) Uani 1 1 d . . . S1 S 0.44218(10) 0.12350(7) 0.52629(9) 0.0164(2) Uani 1 1 d . . . S4 S 0.77146(10) 0.09183(7) 0.58648(9) 0.0172(2) Uani 1 1 d . . . S2 S 0.52813(11) 0.25386(7) 0.29874(9) 0.0196(2) Uani 1 1 d . . . S5 S 1.09000(10) 0.10385(7) 0.56343(9) 0.0182(2) Uani 1 1 d . . . N2 N 0.1858(3) 0.1396(2) 0.2333(3) 0.0152(7) Uani 1 1 d . . . C11 C 0.0384(4) 0.0291(2) 0.0486(3) 0.0127(7) Uani 1 1 d . . . C2 C 0.6520(4) 0.1930(3) 0.4050(3) 0.0149(8) Uani 1 1 d . . . C6 C 0.0391(4) 0.4593(2) 0.4824(3) 0.0144(8) Uani 1 1 d . . . C1 C 0.6190(4) 0.1426(3) 0.4940(3) 0.0142(8) Uani 1 1 d . . . N1 N 0.1933(3) 0.3092(2) 0.4162(3) 0.0139(6) Uani 1 1 d . . . C12 C 0.1453(4) 0.0937(3) 0.0318(3) 0.0183(8) Uani 1 1 d . . . H12 H 0.1689 0.1013 -0.0433 0.022 Uiso 1 1 calc R . . C8 C 0.1057(4) 0.3606(3) 0.3366(4) 0.0215(9) Uani 1 1 d . . . H8 H 0.0954 0.3449 0.2564 0.026 Uiso 1 1 calc R . . C10 C 0.0086(4) 0.0228(3) 0.1615(3) 0.0181(8) Uani 1 1 d . . . H10 H -0.0624 -0.0203 0.1776 0.022 Uiso 1 1 calc R . . C5 C 0.1269(4) 0.4034(3) 0.5647(3) 0.0178(8) Uani 1 1 d . . . H5 H 0.1354 0.4153 0.6458 0.021 Uiso 1 1 calc R . . C3 C 0.9111(4) 0.1315(3) 0.5198(3) 0.0161(8) Uani 1 1 d . . . C9 C 0.0825(4) 0.0792(3) 0.2494(3) 0.0171(8) Uani 1 1 d . . . H9 H 0.0586 0.0747 0.3248 0.021 Uiso 1 1 calc R . . C4 C 0.2017(4) 0.3304(3) 0.5285(3) 0.0195(8) Uani 1 1 d . . . H4 H 0.2621 0.2934 0.5863 0.023 Uiso 1 1 calc R . . C13 C 0.2167(4) 0.1466(3) 0.1253(3) 0.0175(8) Uani 1 1 d . . . H13 H 0.2901 0.1893 0.1127 0.021 Uiso 1 1 calc R . . C7 C 0.0291(4) 0.4357(3) 0.3655(3) 0.0217(9) Uani 1 1 d . . . H7 H -0.0305 0.4712 0.3056 0.026 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 0.0110(2) 0.0173(2) 0.0160(2) -0.00526(18) -0.00086(16) 0.00261(17) S3 0.0119(4) 0.0245(5) 0.0223(5) 0.0012(4) 0.0064(4) -0.0010(4) S1 0.0074(4) 0.0221(5) 0.0197(5) 0.0015(4) 0.0025(3) 0.0004(3) S4 0.0076(4) 0.0208(5) 0.0232(5) 0.0030(4) 0.0035(4) 0.0018(3) S2 0.0155(5) 0.0247(5) 0.0175(5) 0.0030(4) 0.0007(4) -0.0003(4) S5 0.0080(4) 0.0228(5) 0.0241(5) -0.0043(4) 0.0039(4) 0.0001(4) N2 0.0115(15) 0.0155(16) 0.0171(17) -0.0035(13) -0.0011(12) 0.0055(12) C11 0.0141(17) 0.0084(16) 0.0145(19) -0.0010(14) 0.0002(14) 0.0039(13) C2 0.0081(16) 0.0184(19) 0.0182(19) -0.0043(15) 0.0025(14) 0.0003(14) C6 0.0090(17) 0.0155(18) 0.0199(19) -0.0001(16) 0.0060(14) -0.0005(14) C1 0.0060(16) 0.0157(18) 0.021(2) -0.0033(15) 0.0025(14) 0.0008(13) N1 0.0106(14) 0.0136(15) 0.0166(16) -0.0037(13) 0.0006(12) 0.0002(12) C12 0.023(2) 0.019(2) 0.0122(19) -0.0003(16) 0.0012(15) -0.0017(16) C8 0.0177(19) 0.032(2) 0.0141(19) -0.0024(17) 0.0024(15) 0.0044(17) C10 0.0140(18) 0.021(2) 0.019(2) -0.0036(16) 0.0030(15) -0.0041(15) C5 0.021(2) 0.0158(19) 0.016(2) -0.0018(16) 0.0027(16) 0.0005(15) C3 0.0117(17) 0.020(2) 0.016(2) -0.0035(16) 0.0029(14) -0.0029(14) C9 0.0138(18) 0.0199(19) 0.017(2) -0.0040(16) 0.0011(15) 0.0033(15) C4 0.023(2) 0.0155(19) 0.019(2) 0.0018(16) -0.0003(16) 0.0028(16) C13 0.0151(18) 0.0168(19) 0.019(2) 0.0004(16) -0.0002(15) -0.0004(15) C7 0.0165(19) 0.032(2) 0.016(2) 0.0005(17) 0.0018(15) 0.0105(17) _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 N1 2.052(3) . ? Zn1 N2 2.063(3) . ? Zn1 S1 2.2772(11) . ? Zn1 S2 2.3117(11) . ? S3 C3 1.724(4) . ? S3 C2 1.749(4) . ? S1 C1 1.752(4) . ? S4 C3 1.723(4) . ? S4 C1 1.747(4) . ? S2 C2 1.746(4) . ? S5 C3 1.660(4) . ? N2 C9 1.335(5) . ? N2 C13 1.349(5) . ? C11 C12 1.400(5) . ? C11 C10 1.401(5) . ? C11 C11 1.479(7) 3 ? C2 C1 1.357(5) . ? C6 C5 1.389(5) . ? C6 C7 1.393(5) . ? C6 C6 1.488(7) 3_566 ? N1 C8 1.331(5) . ? N1 C4 1.333(5) . ? C12 C13 1.389(5) . ? C8 C7 1.382(5) . ? C10 C9 1.383(5) . ? C5 C4 1.381(5) . ? 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 N1 Zn1 N2 105.19(12) . . ? N1 Zn1 S1 113.01(9) . . ? N2 Zn1 S1 119.15(9) . . ? N1 Zn1 S2 114.97(9) . . ? N2 Zn1 S2 105.78(9) . . ? S1 Zn1 S2 98.87(4) . . ? C3 S3 C2 98.59(18) . . ? C1 S1 Zn1 93.38(13) . . ? C3 S4 C1 98.47(18) . . ? C2 S2 Zn1 92.70(13) . . ? C9 N2 C13 117.9(3) . . ? C9 N2 Zn1 122.6(3) . . ? C13 N2 Zn1 118.7(2) . . ? C12 C11 C10 116.6(3) . . ? C12 C11 C11 121.3(4) . 3 ? C10 C11 C11 122.1(4) . 3 ? C1 C2 S2 127.6(3) . . ? C1 C2 S3 115.2(3) . . ? S2 C2 S3 117.2(2) . . ? C5 C6 C7 116.5(3) . . ? C5 C6 C6 121.6(4) . 3_566 ? C7 C6 C6 121.9(4) . 3_566 ? C2 C1 S4 115.7(3) . . ? C2 C1 S1 127.4(3) . . ? S4 C1 S1 117.0(2) . . ? C8 N1 C4 117.6(3) . . ? C8 N1 Zn1 121.9(3) . . ? C4 N1 Zn1 120.4(3) . . ? C13 C12 C11 119.9(4) . . ? N1 C8 C7 122.9(4) . . ? C9 C10 C11 120.0(4) . . ? C4 C5 C6 119.9(4) . . ? S5 C3 S4 123.4(2) . . ? S5 C3 S3 124.5(2) . . ? S4 C3 S3 112.1(2) . . ? N2 C9 C10 123.0(4) . . ? N1 C4 C5 123.1(4) . . ? N2 C13 C12 122.6(4) . . ? C8 C7 C6 120.0(4) . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 1.042 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.141 #=============================End of the Crysal data of Compound 1 data_skd49_m _database_code_depnum_ccdc_archive 'CCDC 824386' #TrackingRef '- structures.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H42 N8 O2 S20 Zn4' _chemical_formula_weight 1809.70 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' Zn Zn 0.2839 1.4301 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.211(2) _cell_length_b 19.641(4) _cell_length_c 20.970(5) _cell_angle_alpha 105.288(3) _cell_angle_beta 97.714(4) _cell_angle_gamma 94.959(4) _cell_volume 3596.7(14) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 3196 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 28.10 _exptl_crystal_description needle _exptl_crystal_colour redish-purple _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.671 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1828 _exptl_absorpt_coefficient_mu 1.947 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5573 _exptl_absorpt_correction_T_max 0.8757 _exptl_absorpt_process_details 'SADABS (sheldrick 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(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 33824 _diffrn_reflns_av_R_equivalents 0.2600 _diffrn_reflns_av_sigmaI/netI 0.2897 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12619 _reflns_number_gt 4899 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart (2003)' _computing_cell_refinement 'Bruker Smart (2003)' _computing_data_reduction 'Bruker SAINT-plus (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1' _computing_publication_material SHELXTL-97 _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^)+(0.0720P)^2^+0.0000P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12619 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2231 _refine_ls_R_factor_gt 0.0873 _refine_ls_wR_factor_ref 0.2424 _refine_ls_wR_factor_gt 0.1813 _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_restrained_S_all 0.935 _refine_ls_shift/su_max 0.004 _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 O2 O 0.737(2) 0.3834(9) 0.3544(7) 0.201(9) Uani 1 1 d . . . O1 O 0.048(2) 0.3788(8) 0.8967(7) 0.195(9) Uani 1 1 d . . . Zn1 Zn -0.05707(15) 0.14700(8) 0.44703(6) 0.0402(4) Uani 1 1 d . . . Zn2 Zn 0.83034(15) 0.33019(8) 1.04508(7) 0.0415(4) Uani 1 1 d . . . Zn3 Zn 0.45498(17) 0.43894(8) 0.64572(8) 0.0507(5) Uani 1 1 d . . . Zn4 Zn 1.42778(17) 1.03059(8) 0.83658(8) 0.0511(5) Uani 1 1 d . . . S8 S 1.2504(4) 0.49673(19) 1.09135(18) 0.0523(10) Uani 1 1 d . . . S2 S -0.2744(4) 0.19636(19) 0.44994(17) 0.0484(10) Uani 1 1 d . . . S4 S -0.5660(4) 0.1131(2) 0.43692(18) 0.0514(10) Uani 1 1 d . . . S9 S 1.3428(4) 0.3589(2) 1.05504(18) 0.0542(10) Uani 1 1 d . . . S3 S -0.4695(4) -0.02336(19) 0.40262(18) 0.0547(11) Uani 1 1 d . . . S1 S -0.1515(4) 0.03018(19) 0.41195(17) 0.0493(10) Uani 1 1 d . . . S13 S 0.0156(4) 0.3968(2) 0.49414(19) 0.0634(12) Uani 1 1 d . . . S16 S 1.6360(4) 1.0201(2) 0.78735(18) 0.0593(11) Uani 1 1 d . . . S19 S 1.8571(5) 1.0933(2) 0.99452(18) 0.0673(12) Uani 1 1 d . . . S11 S 0.3405(4) 0.4107(2) 0.53740(17) 0.0565(11) Uani 1 1 d . . . S12 S 0.2522(4) 0.4621(2) 0.69842(18) 0.0641(12) Uani 1 1 d . . . S6 S 1.0447(4) 0.27786(19) 1.03669(18) 0.0508(10) Uani 1 1 d . . . S17 S 1.5334(4) 1.0698(2) 0.94598(17) 0.0621(12) Uani 1 1 d . . . S10 S 1.5714(4) 0.4854(2) 1.0964(2) 0.0758(14) Uani 1 1 d . . . S18 S 1.9407(4) 1.0446(2) 0.86602(19) 0.0672(12) Uani 1 1 d . . . S7 S 0.9315(4) 0.4454(2) 1.0802(2) 0.0611(12) Uani 1 1 d . . . S14 S -0.0575(4) 0.4344(2) 0.62546(19) 0.0648(12) Uani 1 1 d . . . S5 S -0.7866(4) -0.0145(2) 0.4134(2) 0.0687(13) Uani 1 1 d . . . S15 S -0.3010(4) 0.3961(3) 0.5088(2) 0.0779(14) Uani 1 1 d . . . S20 S 2.1734(5) 1.0840(3) 0.9869(2) 0.0846(15) Uani 1 1 d . . . C23 C 1.1498(14) 0.3591(8) 1.0547(6) 0.048(4) Uani 1 1 d . . . N1 N 0.0680(12) 0.1855(6) 0.5399(5) 0.044(3) Uani 1 1 d . . . N7 N 1.2979(12) 0.9327(6) 0.8055(5) 0.045(3) Uani 1 1 d . . . N5 N 0.6103(12) 0.5262(6) 0.6794(6) 0.049(3) Uani 1 1 d . . . N2 N 0.0963(10) 0.1726(5) 0.3932(4) 0.031(2) Uani 1 1 d . . . C1 C -0.3308(13) 0.0479(7) 0.4177(5) 0.041(3) Uani 1 1 d . . . C50 C 0.7640(14) 0.2676(7) 0.7008(6) 0.047(4) Uani 1 1 d . . . N3 N 0.6986(11) 0.2990(6) 0.9528(5) 0.045(3) Uani 1 1 d . . . C18 C 0.2983(13) 0.2533(7) 0.3814(6) 0.043(3) Uani 1 1 d . . . H18 H 0.3598 0.2959 0.4007 0.051 Uiso 1 1 calc R . . C22 C 1.1106(12) 0.4264(7) 1.0729(6) 0.046(4) Uani 1 1 d . . . C12 C 0.6323(12) 0.2170(7) 0.8435(5) 0.039(3) Uani 1 1 d . . . H12 H 0.6501 0.1757 0.8134 0.047 Uiso 1 1 calc R . . N6 N 0.5806(11) 0.3648(6) 0.6680(5) 0.044(3) Uani 1 1 d . . . C42 C 1.1190(16) 0.8479(8) 0.8263(7) 0.063(4) Uani 1 1 d . . . H42 H 1.0543 0.8376 0.8540 0.075 Uiso 1 1 calc R . . N4 N 0.6914(10) 0.2965(5) 1.1005(5) 0.035(3) Uani 1 1 d . . . C8 C 0.2452(13) 0.2371(6) 0.6658(5) 0.034(3) Uani 1 1 d . . . C52 C 1.7497(15) 1.0439(7) 0.8654(7) 0.055(4) Uani 1 1 d . . . C20 C 0.3109(13) 0.2115(7) 0.3183(6) 0.039(3) Uani 1 1 d . . . C32 C 0.1641(14) 0.4181(7) 0.5588(7) 0.053(4) Uani 1 1 d . . . C33 C -0.1260(13) 0.4102(7) 0.5420(7) 0.052(4) Uani 1 1 d . . . C41 C 1.1279(17) 0.8002(7) 0.7663(8) 0.057(4) Uani 1 1 d . . . C31 C 0.1288(15) 0.4389(7) 0.6222(7) 0.053(4) Uani 1 1 d . . . C27 C 0.5096(14) 0.2419(8) 1.1772(8) 0.051(4) Uani 1 1 d . . . C58 C 1.1484(14) 1.1968(7) 0.8469(6) 0.049(4) Uani 1 1 d . . . H58 H 1.1380 1.2373 0.8801 0.059 Uiso 1 1 calc R . . C9 C 0.3319(14) 0.2663(7) 0.7330(6) 0.044(4) Uani 1 1 d . . . H9 H 0.3144 0.3102 0.7588 0.052 Uiso 1 1 calc R . . C43 C 1.2208(16) 0.8214(8) 0.7261(7) 0.056(4) Uani 1 1 d . . . H43 H 1.2259 0.7910 0.6844 0.067 Uiso 1 1 calc R . . C19 C 0.2133(14) 0.1478(7) 0.2945(6) 0.041(3) Uani 1 1 d . . . H19 H 0.2153 0.1172 0.2525 0.049 Uiso 1 1 calc R . . C47 C 0.6643(15) 0.3783(8) 0.7285(6) 0.050(4) Uani 1 1 d . . . H47 H 0.6581 0.4204 0.7605 0.060 Uiso 1 1 calc R . . C3 C -0.6193(13) 0.0211(7) 0.4170(5) 0.041(3) Uani 1 1 d . . . C53 C 1.7102(16) 1.0689(8) 0.9293(7) 0.060(4) Uani 1 1 d . . . C14 C 0.5969(15) 0.3378(7) 0.9348(6) 0.047(4) Uani 1 1 d . . . H14 H 0.5843 0.3792 0.9663 0.057 Uiso 1 1 calc R . . C59 C 1.0571(13) 1.1797(7) 0.7845(6) 0.044(4) Uani 1 1 d . . . C11 C 0.5250(14) 0.2568(7) 0.8263(5) 0.040(3) Uani 1 1 d . . . C24 C 1.3974(14) 0.4502(6) 1.0826(6) 0.044(4) Uani 1 1 d . . . C45 C 1.2139(16) 0.9142(7) 0.8445(7) 0.057(4) Uani 1 1 d . . . H45 H 1.2151 0.9456 0.8865 0.068 Uiso 1 1 calc R . . C10 C 0.4349(15) 0.2329(7) 0.7590(5) 0.047(4) Uani 1 1 d . . . H10 H 0.4517 0.1898 0.7315 0.057 Uiso 1 1 calc R . . C30 C 0.5985(17) 0.3069(9) 1.2043(6) 0.061(4) Uani 1 1 d . . . H30 H 0.5981 0.3337 1.2480 0.073 Uiso 1 1 calc R . . C17 C 0.1944(13) 0.2311(7) 0.4148(6) 0.038(3) Uani 1 1 d . . . H17 H 0.1918 0.2600 0.4575 0.046 Uiso 1 1 calc R . . C56 C 1.2521(15) 1.1546(7) 0.8595(6) 0.047(4) Uani 1 1 d . . . H56 H 1.3122 1.1688 0.9012 0.056 Uiso 1 1 calc R . . C16 C 0.1144(13) 0.1308(7) 0.3338(6) 0.042(3) Uani 1 1 d . . . H16 H 0.0558 0.0870 0.3176 0.050 Uiso 1 1 calc R . . C15 C 0.7125(14) 0.2415(7) 0.9078(6) 0.043(3) Uani 1 1 d . . . H15 H 0.7832 0.2141 0.9197 0.051 Uiso 1 1 calc R . . C7 C 0.2619(15) 0.1755(8) 0.6228(6) 0.061(5) Uani 1 1 d . . . H7 H 0.3341 0.1488 0.6346 0.074 Uiso 1 1 calc R . . C57 C 1.0778(14) 1.1133(7) 0.7398(6) 0.044(4) Uani 1 1 d . . . H57 H 1.0166 1.0959 0.6985 0.052 Uiso 1 1 calc R . . C5 C 0.0520(14) 0.2470(7) 0.5826(6) 0.052(4) Uani 1 1 d . . . H5 H -0.0202 0.2728 0.5690 0.062 Uiso 1 1 calc R . . C38 C 0.8308(16) 0.6397(8) 0.7334(9) 0.063(5) Uani 1 1 d . . . C55 C 1.1833(15) 1.0767(7) 0.7570(7) 0.052(4) Uani 1 1 d . . . H55 H 1.1955 1.0352 0.7254 0.062 Uiso 1 1 calc R . . C2 C -0.3799(13) 0.1152(7) 0.4324(5) 0.037(3) Uani 1 1 d . . . C49 C 0.7582(15) 0.3335(7) 0.7457(6) 0.051(4) Uani 1 1 d . . . H49 H 0.8184 0.3470 0.7874 0.061 Uiso 1 1 calc R . . C6 C 0.1353(13) 0.2752(7) 0.6458(5) 0.043(4) Uani 1 1 d . . . H6 H 0.1185 0.3181 0.6739 0.052 Uiso 1 1 calc R . . C40 C 1.029(2) 0.7315(10) 0.7385(10) 0.086(6) Uani 1 1 d . . . H40 H 1.0386 0.7062 0.6953 0.103 Uiso 1 1 calc R . . N8 N 1.2742(11) 1.0944(6) 0.8163(5) 0.044(3) Uani 1 1 d . . . C54 C 2.0016(15) 1.0736(7) 0.9531(7) 0.058(4) Uani 1 1 d . . . C13 C 0.5102(14) 0.3209(7) 0.8733(6) 0.047(4) Uani 1 1 d . . . H13 H 0.4434 0.3507 0.8628 0.057 Uiso 1 1 calc R . . C26 C 0.6907(14) 0.3314(8) 1.1629(7) 0.054(4) Uani 1 1 d . . . H26 H 0.7528 0.3741 1.1812 0.065 Uiso 1 1 calc R . . C37 C 0.7469(18) 0.6169(9) 0.7719(8) 0.071(5) Uani 1 1 d . . . H37 H 0.7616 0.6400 0.8175 0.085 Uiso 1 1 calc R . . C44 C 1.3019(15) 0.8844(8) 0.7466(6) 0.054(4) Uani 1 1 d . . . H44 H 1.3653 0.8961 0.7191 0.064 Uiso 1 1 calc R . . C48 C 0.6770(15) 0.2555(8) 0.6387(6) 0.052(4) Uani 1 1 d . . . H48 H 0.6768 0.2128 0.6062 0.062 Uiso 1 1 calc R . . C21 C 0.4128(16) 0.2365(8) 0.2802(8) 0.062(4) Uani 1 1 d . . . H21 H 0.4866 0.2731 0.3041 0.074 Uiso 1 1 calc R . . C39 C 0.9387(19) 0.7037(10) 0.7638(9) 0.077(5) Uani 1 1 d . . . H39 H 0.9371 0.7259 0.8087 0.092 Uiso 1 1 calc R . . C51 C 0.8619(15) 0.2179(7) 0.7159(7) 0.052(4) Uani 1 1 d . . . H51 H 0.8595 0.1757 0.6826 0.063 Uiso 1 1 calc R . . C35 C 0.6407(16) 0.5611(7) 0.7465(7) 0.054(4) Uani 1 1 d . . . H35 H 0.5862 0.5456 0.7755 0.064 Uiso 1 1 calc R . . C60 C 0.9545(15) 1.2267(7) 0.7726(7) 0.049(4) Uani 1 1 d . . . H60 H 0.9519 1.2670 0.8074 0.059 Uiso 1 1 calc R . . C25 C 0.6101(16) 0.2367(8) 1.0778(6) 0.053(4) Uani 1 1 d . . . H25 H 0.6165 0.2109 1.0344 0.063 Uiso 1 1 calc R . . C4 C 0.1709(16) 0.1512(8) 0.5599(6) 0.060(4) Uani 1 1 d . . . H4 H 0.1852 0.1083 0.5312 0.072 Uiso 1 1 calc R . . C28 C 0.4126(16) 0.2136(9) 1.2167(8) 0.068(5) Uani 1 1 d . . . H28 H 0.3432 0.1748 1.1933 0.081 Uiso 1 1 calc R . . C29 C 0.5109(16) 0.2051(8) 1.1112(7) 0.059(4) Uani 1 1 d . . . H29 H 0.4507 0.1624 1.0901 0.070 Uiso 1 1 calc R . . C46 C 0.5923(15) 0.3039(8) 0.6239(6) 0.051(4) Uani 1 1 d . . . H46 H 0.5398 0.2942 0.5807 0.061 Uiso 1 1 calc R . . C34 C 0.6861(18) 0.5504(8) 0.6394(7) 0.062(4) Uani 1 1 d . . . H34 H 0.6621 0.5300 0.5934 0.074 Uiso 1 1 calc R . . C36 C 0.7997(18) 0.6052(9) 0.6639(9) 0.074(5) Uani 1 1 d . . . H36 H 0.8559 0.6195 0.6350 0.089 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 O2 0.33(2) 0.151(15) 0.067(10) -0.021(9) -0.057(12) 0.022(15) O1 0.31(2) 0.122(14) 0.106(12) 0.025(10) -0.086(14) -0.040(14) Zn1 0.0390(9) 0.0531(11) 0.0196(8) 0.0025(7) -0.0030(6) -0.0063(7) Zn2 0.0334(9) 0.0604(11) 0.0226(8) 0.0076(7) -0.0052(6) -0.0097(7) Zn3 0.0511(10) 0.0426(11) 0.0480(10) 0.0077(8) -0.0114(8) -0.0043(8) Zn4 0.0558(11) 0.0428(11) 0.0448(10) 0.0030(8) -0.0040(8) 0.0005(8) S8 0.034(2) 0.050(2) 0.059(2) -0.0006(19) -0.0031(17) -0.0040(17) S2 0.051(2) 0.041(2) 0.046(2) 0.0045(17) 0.0049(17) -0.0001(17) S4 0.039(2) 0.054(2) 0.056(2) 0.0097(19) 0.0003(17) 0.0072(17) S9 0.036(2) 0.059(3) 0.061(2) 0.0057(19) 0.0083(17) 0.0055(18) S3 0.040(2) 0.046(2) 0.065(3) -0.0019(19) 0.0010(18) 0.0001(18) S1 0.038(2) 0.050(2) 0.048(2) -0.0048(18) 0.0058(16) -0.0003(17) S13 0.049(2) 0.080(3) 0.054(3) 0.011(2) -0.0014(19) 0.011(2) S16 0.061(3) 0.063(3) 0.043(2) 0.0011(19) -0.0012(18) 0.002(2) S19 0.080(3) 0.075(3) 0.040(2) 0.014(2) -0.005(2) 0.001(2) S11 0.043(2) 0.083(3) 0.037(2) 0.0098(19) -0.0004(16) 0.007(2) S12 0.066(3) 0.070(3) 0.041(2) -0.003(2) -0.0025(19) 0.003(2) S6 0.046(2) 0.043(2) 0.054(2) 0.0038(18) 0.0029(17) -0.0032(17) S17 0.069(3) 0.070(3) 0.036(2) 0.0035(19) 0.0012(19) -0.003(2) S10 0.033(2) 0.073(3) 0.105(4) 0.008(3) -0.003(2) -0.008(2) S18 0.056(3) 0.078(3) 0.055(3) 0.003(2) 0.004(2) -0.001(2) S7 0.029(2) 0.056(3) 0.088(3) 0.004(2) 0.0064(19) 0.0028(17) S14 0.055(3) 0.079(3) 0.059(3) 0.015(2) 0.011(2) 0.015(2) S5 0.039(2) 0.079(3) 0.072(3) 0.000(2) 0.0029(19) -0.007(2) S15 0.048(3) 0.092(4) 0.080(3) 0.006(3) -0.001(2) 0.009(2) S20 0.073(3) 0.087(4) 0.083(3) 0.021(3) -0.013(3) 0.003(3) C23 0.045(8) 0.062(10) 0.027(8) 0.007(7) -0.007(6) -0.006(7) N1 0.054(7) 0.047(8) 0.036(7) 0.017(6) 0.010(5) 0.010(6) N7 0.052(7) 0.043(7) 0.034(7) 0.007(6) 0.003(6) -0.001(6) N5 0.061(8) 0.033(7) 0.052(8) 0.012(6) 0.002(6) 0.007(6) N2 0.039(6) 0.040(7) 0.011(5) 0.007(5) 0.000(4) 0.002(5) C1 0.036(8) 0.058(10) 0.024(7) 0.010(6) -0.007(6) -0.004(7) C50 0.051(9) 0.050(10) 0.036(8) 0.007(7) 0.004(7) 0.006(7) N3 0.045(7) 0.060(8) 0.030(7) 0.017(6) -0.001(5) 0.010(6) C18 0.032(8) 0.060(10) 0.035(8) 0.019(7) -0.001(6) -0.002(7) C22 0.026(7) 0.061(10) 0.042(8) -0.003(7) 0.002(6) 0.023(7) C12 0.036(8) 0.048(9) 0.018(7) -0.005(6) -0.015(6) -0.001(6) N6 0.048(7) 0.039(7) 0.037(7) 0.007(6) -0.005(5) -0.006(5) C42 0.062(10) 0.064(11) 0.052(10) 0.009(9) 0.004(8) -0.014(8) N4 0.028(6) 0.037(7) 0.026(6) -0.001(5) -0.010(5) -0.010(5) C8 0.044(8) 0.039(8) 0.013(6) 0.001(6) -0.001(5) -0.002(6) C52 0.048(9) 0.032(9) 0.079(11) 0.008(8) 0.011(8) 0.002(7) C20 0.032(8) 0.063(10) 0.031(8) 0.027(7) 0.000(6) 0.012(7) C32 0.045(9) 0.056(10) 0.071(11) 0.034(8) 0.016(8) 0.017(7) C33 0.031(8) 0.055(10) 0.061(9) 0.008(7) -0.005(7) 0.005(7) C41 0.066(11) 0.028(9) 0.057(11) 0.002(8) -0.029(9) -0.006(8) C31 0.064(10) 0.051(10) 0.044(9) 0.018(7) 0.003(7) -0.006(8) C27 0.037(8) 0.055(10) 0.063(11) 0.027(9) 0.004(8) -0.002(7) C58 0.057(9) 0.048(10) 0.042(9) 0.012(7) 0.008(7) 0.008(8) C9 0.060(9) 0.035(8) 0.021(7) -0.008(6) -0.010(6) -0.003(7) C43 0.067(11) 0.055(11) 0.030(8) 0.002(8) -0.020(8) 0.001(9) C19 0.051(9) 0.049(9) 0.029(8) 0.014(7) 0.015(6) 0.015(7) C47 0.072(10) 0.065(11) 0.016(7) 0.016(7) 0.003(7) 0.018(8) C3 0.044(8) 0.044(9) 0.023(7) -0.002(6) -0.007(6) -0.005(6) C53 0.076(11) 0.063(11) 0.034(9) 0.008(7) -0.009(8) 0.011(8) C14 0.061(9) 0.045(9) 0.022(7) -0.009(6) 0.005(7) -0.010(8) C59 0.038(8) 0.051(10) 0.032(8) 0.002(7) -0.004(6) -0.006(7) C11 0.056(9) 0.054(9) 0.005(6) 0.010(6) -0.003(6) -0.009(7) C24 0.059(9) 0.023(8) 0.043(8) 0.000(6) 0.004(7) -0.001(6) C45 0.074(11) 0.043(10) 0.036(9) -0.005(7) -0.011(8) -0.010(8) C10 0.074(10) 0.043(9) 0.016(7) -0.001(6) -0.001(7) -0.003(8) C30 0.086(12) 0.082(13) 0.019(8) 0.015(8) 0.009(7) 0.032(10) C17 0.042(8) 0.048(9) 0.017(7) 0.003(6) -0.005(6) 0.000(7) C56 0.071(10) 0.030(8) 0.031(8) -0.001(7) 0.001(7) -0.002(7) C16 0.038(8) 0.051(9) 0.040(9) 0.021(7) 0.001(6) 0.000(7) C15 0.051(9) 0.041(9) 0.030(8) 0.007(7) -0.006(6) -0.004(7) C7 0.065(10) 0.070(11) 0.035(8) -0.003(8) -0.025(7) 0.039(8) C57 0.048(9) 0.052(10) 0.024(7) 0.007(7) -0.007(6) 0.004(7) C5 0.056(9) 0.050(10) 0.039(8) 0.005(7) -0.016(7) 0.014(7) C38 0.050(10) 0.040(10) 0.075(12) 0.008(9) -0.042(9) -0.018(8) C55 0.059(10) 0.039(9) 0.055(10) 0.007(7) 0.007(8) 0.009(8) C2 0.036(7) 0.055(9) 0.019(7) 0.011(6) 0.005(5) 0.004(7) C49 0.077(10) 0.044(9) 0.026(8) 0.009(7) -0.009(7) 0.008(8) C6 0.053(9) 0.045(9) 0.016(7) -0.010(6) -0.011(6) 0.011(7) C40 0.076(14) 0.084(15) 0.113(16) 0.047(12) 0.014(12) 0.029(11) N8 0.050(7) 0.047(8) 0.029(6) 0.009(6) -0.008(5) 0.001(6) C54 0.057(10) 0.045(10) 0.067(10) 0.014(8) 0.001(8) -0.004(7) C13 0.051(9) 0.058(10) 0.020(7) 0.001(7) -0.016(6) 0.002(7) C26 0.048(9) 0.079(12) 0.036(9) 0.018(8) 0.013(7) -0.003(8) C37 0.073(12) 0.069(12) 0.059(11) 0.033(9) -0.028(9) -0.039(10) C44 0.061(10) 0.067(11) 0.030(8) 0.015(8) -0.007(7) 0.010(9) C48 0.068(10) 0.052(10) 0.035(9) 0.016(7) 0.004(7) 0.005(8) C21 0.061(10) 0.084(12) 0.052(10) 0.034(9) 0.017(8) 0.009(9) C39 0.074(13) 0.098(16) 0.081(13) 0.050(11) 0.028(10) 0.028(11) C51 0.064(10) 0.038(9) 0.049(9) 0.000(7) 0.014(8) 0.011(8) C35 0.073(10) 0.044(9) 0.039(9) 0.012(7) -0.005(7) -0.002(8) C60 0.055(9) 0.042(9) 0.053(10) 0.015(7) 0.014(7) 0.010(7) C25 0.069(11) 0.067(11) 0.031(8) 0.018(8) 0.026(8) 0.017(9) C4 0.073(11) 0.054(10) 0.036(9) -0.011(7) -0.009(7) 0.020(8) C28 0.048(10) 0.097(14) 0.052(11) 0.020(9) -0.001(8) 0.000(9) C29 0.065(11) 0.053(10) 0.045(10) 0.002(8) -0.006(8) 0.002(8) C46 0.059(10) 0.062(11) 0.033(8) 0.019(8) -0.001(7) 0.017(8) C34 0.102(13) 0.035(9) 0.042(9) -0.001(7) 0.025(9) -0.006(9) C36 0.078(12) 0.065(12) 0.096(14) 0.043(11) 0.032(10) 0.016(10) _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 N2 2.032(10) . ? Zn1 N1 2.040(10) . ? Zn1 S1 2.271(4) . ? Zn1 S2 2.299(4) . ? Zn2 N4 2.021(10) . ? Zn2 N3 2.051(10) . ? Zn2 S7 2.260(4) . ? Zn2 S6 2.309(4) . ? Zn3 N5 2.037(11) . ? Zn3 N6 2.046(11) . ? Zn3 S11 2.274(4) . ? Zn3 S12 2.314(4) . ? Zn4 N8 2.043(10) . ? Zn4 N7 2.071(11) . ? Zn4 S17 2.268(4) . ? Zn4 S16 2.297(4) . ? S8 C24 1.701(13) . ? S8 C22 1.730(14) . ? S2 C2 1.717(13) . ? S4 C2 1.728(12) . ? S4 C3 1.754(13) . ? S9 C24 1.738(12) . ? S9 C23 1.777(14) . ? S3 C3 1.714(13) . ? S3 C1 1.744(13) . ? S1 C1 1.730(13) . ? S13 C32 1.729(14) . ? S13 C33 1.747(14) . ? S16 C52 1.745(14) . ? S19 C54 1.702(15) . ? S19 C53 1.725(13) . ? S11 C32 1.751(14) . ? S12 C31 1.759(13) . ? S6 C23 1.716(14) . ? S17 C53 1.712(16) . ? S10 C24 1.646(13) . ? S18 C52 1.757(14) . ? S18 C54 1.759(14) . ? S7 C22 1.740(12) . ? S14 C33 1.703(13) . ? S14 C31 1.722(15) . ? S5 C3 1.620(13) . ? S15 C33 1.637(12) . ? S20 C54 1.616(14) . ? C23 C22 1.370(17) . ? N1 C4 1.297(15) . ? N1 C5 1.335(15) . ? N7 C45 1.295(17) . ? N7 C44 1.351(16) . ? N5 C34 1.314(17) . ? N5 C35 1.372(15) . ? N2 C17 1.333(14) . ? N2 C16 1.339(14) . ? C1 C2 1.404(16) . ? C50 C48 1.386(15) . ? C50 C49 1.395(17) . ? C50 C51 1.451(17) . ? N3 C15 1.295(14) . ? N3 C14 1.334(16) . ? C18 C17 1.367(17) . ? C18 C20 1.387(16) . ? C12 C11 1.380(16) . ? C12 C15 1.387(14) . ? N6 C46 1.327(15) . ? N6 C47 1.341(13) . ? C42 C41 1.375(19) . ? C42 C45 1.434(18) . ? N4 C25 1.274(16) . ? N4 C26 1.310(15) . ? C8 C7 1.339(16) . ? C8 C6 1.394(16) . ? C8 C9 1.465(14) . ? C52 C53 1.409(18) . ? C20 C19 1.406(17) . ? C20 C21 1.446(18) . ? C32 C31 1.375(17) . ? C41 C43 1.39(2) . ? C41 C40 1.49(2) . ? C27 C29 1.385(18) . ? C27 C30 1.391(19) . ? C27 C28 1.47(2) . ? C58 C56 1.361(17) . ? C58 C59 1.399(15) . ? C9 C10 1.334(17) . ? C43 C44 1.322(18) . ? C19 C16 1.383(17) . ? C47 C49 1.366(17) . ? C14 C13 1.364(14) . ? C59 C60 1.420(17) . ? C59 C57 1.435(17) . ? C11 C13 1.409(17) . ? C11 C10 1.474(14) . ? C30 C26 1.432(19) . ? C56 N8 1.338(15) . ? C7 C4 1.404(15) . ? C57 C55 1.325(17) . ? C5 C6 1.385(14) . ? C38 C37 1.32(2) . ? C38 C36 1.41(2) . ? C38 C39 1.47(2) . ? C55 N8 1.346(14) . ? C40 C39 1.21(2) . ? C37 C35 1.345(18) . ? C48 C46 1.353(17) . ? C21 C28 1.288(18) 1_554 ? C51 C60 1.328(16) 1_545 ? C60 C51 1.328(16) 1_565 ? C25 C29 1.420(19) . ? C28 C21 1.287(18) 1_556 ? C34 C36 1.374(19) . ? 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 N2 Zn1 N1 97.8(4) . . ? N2 Zn1 S1 113.1(3) . . ? N1 Zn1 S1 118.6(3) . . ? N2 Zn1 S2 122.0(3) . . ? N1 Zn1 S2 107.6(3) . . ? S1 Zn1 S2 99.02(13) . . ? N4 Zn2 N3 100.0(4) . . ? N4 Zn2 S7 117.6(3) . . ? N3 Zn2 S7 115.8(4) . . ? N4 Zn2 S6 116.8(3) . . ? N3 Zn2 S6 108.4(3) . . ? S7 Zn2 S6 98.68(13) . . ? N5 Zn3 N6 98.9(4) . . ? N5 Zn3 S11 118.0(4) . . ? N6 Zn3 S11 114.6(3) . . ? N5 Zn3 S12 108.7(3) . . ? N6 Zn3 S12 118.7(3) . . ? S11 Zn3 S12 98.96(14) . . ? N8 Zn4 N7 100.0(4) . . ? N8 Zn4 S17 109.9(3) . . ? N7 Zn4 S17 117.3(3) . . ? N8 Zn4 S16 122.7(3) . . ? N7 Zn4 S16 108.2(3) . . ? S17 Zn4 S16 99.87(15) . . ? C24 S8 C22 99.2(6) . . ? C2 S2 Zn1 93.1(4) . . ? C2 S4 C3 100.6(6) . . ? C24 S9 C23 98.8(7) . . ? C3 S3 C1 100.7(6) . . ? C1 S1 Zn1 93.5(5) . . ? C32 S13 C33 98.5(6) . . ? C52 S16 Zn4 91.5(5) . . ? C54 S19 C53 101.4(7) . . ? C32 S11 Zn3 93.9(5) . . ? C31 S12 Zn3 93.0(5) . . ? C23 S6 Zn2 91.7(5) . . ? C53 S17 Zn4 94.2(5) . . ? C52 S18 C54 99.1(7) . . ? C22 S7 Zn2 94.5(5) . . ? C33 S14 C31 99.8(7) . . ? C22 C23 S6 130.2(11) . . ? C22 C23 S9 112.8(10) . . ? S6 C23 S9 116.9(8) . . ? C4 N1 C5 116.3(11) . . ? C4 N1 Zn1 120.8(9) . . ? C5 N1 Zn1 122.9(9) . . ? C45 N7 C44 117.3(12) . . ? C45 N7 Zn4 120.0(9) . . ? C44 N7 Zn4 122.6(10) . . ? C34 N5 C35 117.7(12) . . ? C34 N5 Zn3 122.7(10) . . ? C35 N5 Zn3 119.6(10) . . ? C17 N2 C16 112.9(10) . . ? C17 N2 Zn1 123.5(8) . . ? C16 N2 Zn1 123.6(8) . . ? C2 C1 S1 126.7(10) . . ? C2 C1 S3 114.6(9) . . ? S1 C1 S3 118.7(8) . . ? C48 C50 C49 114.7(13) . . ? C48 C50 C51 122.3(12) . . ? C49 C50 C51 122.8(12) . . ? C15 N3 C14 116.0(11) . . ? C15 N3 Zn2 121.8(9) . . ? C14 N3 Zn2 122.1(9) . . ? C17 C18 C20 119.2(12) . . ? C23 C22 S8 117.2(9) . . ? C23 C22 S7 124.5(11) . . ? S8 C22 S7 118.3(8) . . ? C11 C12 C15 116.9(11) . . ? C46 N6 C47 116.3(11) . . ? C46 N6 Zn3 123.4(8) . . ? C47 N6 Zn3 120.2(9) . . ? C41 C42 C45 117.1(15) . . ? C25 N4 C26 117.0(12) . . ? C25 N4 Zn2 120.9(9) . . ? C26 N4 Zn2 121.8(9) . . ? C7 C8 C6 117.8(10) . . ? C7 C8 C9 124.5(11) . . ? C6 C8 C9 117.7(11) . . ? C53 C52 S16 128.4(11) . . ? C53 C52 S18 114.1(11) . . ? S16 C52 S18 117.2(9) . . ? C18 C20 C19 115.3(12) . . ? C18 C20 C21 120.0(13) . . ? C19 C20 C21 124.5(12) . . ? C31 C32 S13 115.3(10) . . ? C31 C32 S11 127.2(11) . . ? S13 C32 S11 117.5(8) . . ? S15 C33 S14 125.9(9) . . ? S15 C33 S13 122.9(8) . . ? S14 C33 S13 111.1(6) . . ? C42 C41 C43 117.8(14) . . ? C42 C41 C40 123.2(18) . . ? C43 C41 C40 118.5(15) . . ? C32 C31 S14 115.0(10) . . ? C32 C31 S12 126.8(11) . . ? S14 C31 S12 117.9(8) . . ? C29 C27 C30 118.7(14) . . ? C29 C27 C28 120.2(14) . . ? C30 C27 C28 121.1(14) . . ? C56 C58 C59 120.5(13) . . ? C10 C9 C8 123.3(12) . . ? C44 C43 C41 120.6(14) . . ? C16 C19 C20 119.8(12) . . ? N6 C47 C49 123.6(12) . . ? S5 C3 S3 126.4(8) . . ? S5 C3 S4 123.7(8) . . ? S3 C3 S4 109.9(7) . . ? C52 C53 S17 125.4(10) . . ? C52 C53 S19 114.6(12) . . ? S17 C53 S19 119.8(8) . . ? N3 C14 C13 124.5(12) . . ? C58 C59 C60 118.7(12) . . ? C58 C59 C57 113.8(12) . . ? C60 C59 C57 127.5(11) . . ? C12 C11 C13 118.3(10) . . ? C12 C11 C10 119.4(11) . . ? C13 C11 C10 122.3(12) . . ? S10 C24 S8 125.4(7) . . ? S10 C24 S9 122.8(8) . . ? S8 C24 S9 111.9(7) . . ? N7 C45 C42 123.4(13) . . ? C9 C10 C11 127.4(12) . . ? C27 C30 C26 118.1(13) . . ? N2 C17 C18 127.3(11) . . ? N8 C56 C58 124.9(12) . . ? N2 C16 C19 125.2(12) . . ? N3 C15 C12 126.3(12) . . ? C8 C7 C4 120.3(12) . . ? C55 C57 C59 120.6(12) . . ? N1 C5 C6 124.7(12) . . ? C37 C38 C36 117.3(14) . . ? C37 C38 C39 118.4(16) . . ? C36 C38 C39 123.9(17) . . ? C57 C55 N8 125.5(13) . . ? C1 C2 S2 127.2(9) . . ? C1 C2 S4 114.1(10) . . ? S2 C2 S4 118.6(8) . . ? C47 C49 C50 120.2(12) . . ? C5 C6 C8 117.6(11) . . ? C39 C40 C41 130(2) . . ? C56 N8 C55 114.6(11) . . ? C56 N8 Zn4 124.5(9) . . ? C55 N8 Zn4 121.0(9) . . ? S20 C54 S19 126.0(9) . . ? S20 C54 S18 123.4(9) . . ? S19 C54 S18 110.5(7) . . ? C14 C13 C11 117.9(12) . . ? N4 C26 C30 122.9(14) . . ? C38 C37 C35 121.4(15) . . ? C43 C44 N7 123.6(15) . . ? C46 C48 C50 121.8(13) . . ? C28 C21 C20 127.1(15) 1_554 . ? C40 C39 C38 129(2) . . ? C60 C51 C50 126.6(12) 1_545 . ? C37 C35 N5 122.1(14) . . ? C51 C60 C59 125.6(13) 1_565 . ? N4 C25 C29 127.4(13) . . ? N1 C4 C7 123.4(12) . . ? C21 C28 C27 127.2(15) 1_556 . ? C27 C29 C25 115.7(13) . . ? N6 C46 C48 123.2(12) . . ? N5 C34 C36 121.6(14) . . ? C34 C36 C38 119.6(15) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.736 _refine_diff_density_min -0.694 _refine_diff_density_rms 0.127 #=============================End of the Crysal data of Compound 2 data_skd26_m _database_code_depnum_ccdc_archive 'CCDC 824387' #TrackingRef '- structures.cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H14 N4 S5 Zn' _chemical_formula_weight 499.99 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0567(6) _cell_length_b 16.1864(10) _cell_length_c 13.0716(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.3920(10) _cell_angle_gamma 90.00 _cell_volume 2099.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_absorpt_coefficient_mu 1.677 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7522 _exptl_absorpt_correction_T_max 0.9061 _exptl_absorpt_process_details 'SADABS (sheldrick 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 23893 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_sigmaI/netI 0.0690 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 28.26 _reflns_number_total 4977 _reflns_number_gt 3165 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart (2003)' _computing_cell_refinement 'Bruker Smart (2003)' _computing_data_reduction 'Bruker SAINT-plus (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1' _computing_publication_material SHELXTL-97 _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^)+(0.0431P)^2^+0.0000P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4977 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0991 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.1063 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 0.972 _refine_ls_restrained_S_all 0.972 _refine_ls_shift/su_max 0.001 _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 0.83824(4) 0.02742(2) 0.32522(3) 0.04144(14) Uani 1 1 d . . . S3 S 1.13124(10) 0.06204(6) 0.08028(8) 0.0495(3) Uani 1 1 d . . . S1 S 0.86784(10) 0.05729(6) 0.15578(7) 0.0447(2) Uani 1 1 d . . . S2 S 1.06287(10) 0.01463(7) 0.39265(8) 0.0572(3) Uani 1 1 d . . . S4 S 1.29323(11) 0.02751(8) 0.27468(9) 0.0684(4) Uani 1 1 d . . . S5 S 1.42822(12) 0.06249(9) 0.09107(10) 0.0750(4) Uani 1 1 d . . . C1 C 1.0427(4) 0.0477(2) 0.1833(3) 0.0398(9) Uani 1 1 d . . . C8 C 0.3975(4) 0.3028(2) 0.3168(3) 0.0396(9) Uani 1 1 d . . . C2 C 1.1197(4) 0.0305(2) 0.2748(3) 0.0456(9) Uani 1 1 d . . . N3 N 0.7265(3) -0.07620(17) 0.3206(3) 0.0449(8) Uani 1 1 d . . . N1 N 0.7312(3) 0.12141(17) 0.3731(2) 0.0425(7) Uani 1 1 d . . . C15 C 0.3742(4) -0.2161(2) 0.1703(3) 0.0413(9) Uani 1 1 d . . . C4 C 0.6653(3) 0.1751(2) 0.3094(3) 0.0459(9) Uani 1 1 d . . . H4 H 0.6499 0.1688 0.2377 0.055 Uiso 1 1 calc R . . N4 N 0.6077(3) -0.17922(18) 0.2453(3) 0.0476(8) Uani 1 1 d . . . C12 C 0.6535(3) -0.1026(2) 0.2340(3) 0.0465(9) Uani 1 1 d . . . H12 H 0.6361 -0.0721 0.1730 0.056 Uiso 1 1 calc R . . N2 N 0.6228(3) 0.23944(18) 0.3578(3) 0.0481(8) Uani 1 1 d . . . C7 C 0.5448(4) 0.3106(2) 0.3106(3) 0.0538(11) Uani 1 1 d . . . H7A H 0.5558 0.3152 0.2385 0.065 Uiso 1 1 calc R . . H7B H 0.5797 0.3607 0.3458 0.065 Uiso 1 1 calc R . . C3 C 1.2920(4) 0.0514(2) 0.1466(3) 0.0550(11) Uani 1 1 d . . . C13 C 0.6536(5) -0.2022(3) 0.3443(4) 0.0630(12) Uani 1 1 d . . . H13 H 0.6383 -0.2524 0.3748 0.076 Uiso 1 1 calc R . . C16 C 0.3204(5) -0.2502(3) 0.2499(4) 0.0799(16) Uani 1 1 d . . . H16 H 0.3752 -0.2805 0.3006 0.096 Uiso 1 1 calc R . . C11 C 0.7257(4) -0.1381(2) 0.3903(3) 0.0592(11) Uani 1 1 d . . . H11 H 0.7682 -0.1366 0.4591 0.071 Uiso 1 1 calc R . . C9 C 0.3426(4) 0.3371(3) 0.3951(3) 0.0657(13) Uani 1 1 d . . . H9 H 0.3973 0.3680 0.4453 0.079 Uiso 1 1 calc R . . C10 C 0.3137(5) 0.2596(3) 0.2439(4) 0.0758(15) Uani 1 1 d . . . H10 H 0.3479 0.2362 0.1886 0.091 Uiso 1 1 calc R . . C5 C 0.7327(5) 0.1539(3) 0.4685(3) 0.0764(14) Uani 1 1 d . . . H5 H 0.7731 0.1299 0.5305 0.092 Uiso 1 1 calc R . . C17 C 0.2917(4) -0.1725(3) 0.0977(3) 0.0646(12) Uani 1 1 d . . . H17 H 0.3259 -0.1488 0.0426 0.078 Uiso 1 1 calc R . . C6 C 0.6668(5) 0.2264(3) 0.4599(4) 0.0867(17) Uani 1 1 d . . . H6 H 0.6538 0.2611 0.5140 0.104 Uiso 1 1 calc R . . C14 C 0.5222(4) -0.2269(3) 0.1646(3) 0.0594(12) Uani 1 1 d . . . H14A H 0.5457 -0.2849 0.1723 0.071 Uiso 1 1 calc R . . H14B H 0.5390 -0.2090 0.0970 0.071 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 0.0380(2) 0.0356(2) 0.0528(3) -0.0021(2) 0.0135(2) 0.00083(19) S3 0.0509(6) 0.0626(6) 0.0373(5) 0.0026(5) 0.0145(5) 0.0048(5) S1 0.0406(5) 0.0506(6) 0.0423(6) 0.0020(4) 0.0052(4) 0.0055(4) S2 0.0412(6) 0.0956(9) 0.0362(6) 0.0131(5) 0.0109(5) 0.0077(5) S4 0.0388(6) 0.1205(10) 0.0474(7) 0.0128(7) 0.0116(5) 0.0116(6) S5 0.0530(7) 0.1128(10) 0.0660(8) 0.0046(7) 0.0304(6) 0.0059(7) C1 0.041(2) 0.044(2) 0.037(2) -0.0002(16) 0.0145(17) 0.0035(16) C8 0.036(2) 0.0302(19) 0.053(2) 0.0017(17) 0.0097(18) 0.0034(15) C2 0.037(2) 0.063(2) 0.039(2) 0.0038(19) 0.0133(18) 0.0056(19) N3 0.0427(19) 0.0375(17) 0.055(2) -0.0006(16) 0.0101(16) -0.0018(14) N1 0.0381(18) 0.0388(17) 0.052(2) -0.0018(15) 0.0116(15) 0.0072(14) C15 0.039(2) 0.0316(19) 0.053(2) -0.0054(17) 0.0077(19) -0.0036(16) C4 0.035(2) 0.050(2) 0.053(3) -0.0061(19) 0.0085(19) -0.0005(18) N4 0.0298(17) 0.0459(19) 0.067(2) -0.0073(17) 0.0074(16) -0.0036(14) C12 0.034(2) 0.044(2) 0.062(3) 0.007(2) 0.010(2) 0.0037(17) N2 0.0397(19) 0.0435(18) 0.063(2) 0.0052(16) 0.0155(17) 0.0118(15) C7 0.045(2) 0.040(2) 0.079(3) 0.009(2) 0.017(2) 0.0077(18) C3 0.053(3) 0.071(3) 0.046(2) -0.003(2) 0.020(2) 0.005(2) C13 0.067(3) 0.053(3) 0.071(3) 0.010(2) 0.014(3) -0.010(2) C16 0.049(3) 0.090(4) 0.097(4) 0.051(3) 0.001(3) 0.003(3) C11 0.067(3) 0.055(3) 0.056(3) 0.001(2) 0.012(2) -0.011(2) C9 0.043(3) 0.078(3) 0.074(3) -0.033(3) 0.003(2) -0.005(2) C10 0.049(3) 0.106(4) 0.075(3) -0.038(3) 0.017(3) 0.014(3) C5 0.107(4) 0.072(3) 0.050(3) 0.005(2) 0.014(3) 0.042(3) C17 0.046(3) 0.095(3) 0.054(3) 0.023(2) 0.013(2) -0.008(2) C6 0.128(5) 0.079(3) 0.055(3) -0.005(3) 0.019(3) 0.052(3) C14 0.039(2) 0.060(3) 0.078(3) -0.022(2) 0.006(2) 0.001(2) _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 N3 2.014(3) . ? Zn1 N1 2.021(3) . ? Zn1 S2 2.2963(11) . ? Zn1 S1 2.3329(11) . ? S3 C3 1.714(4) . ? S3 C1 1.747(3) . ? S1 C1 1.743(4) . ? S2 C2 1.748(4) . ? S4 C3 1.716(4) . ? S4 C2 1.746(4) . ? S5 C3 1.662(4) . ? C1 C2 1.343(5) . ? C8 C10 1.358(5) . ? C8 C9 1.358(5) . ? C8 C7 1.501(5) . ? N3 C12 1.316(4) . ? N3 C11 1.355(5) . ? N1 C4 1.307(4) . ? N1 C5 1.351(5) . ? C15 C17 1.353(5) . ? C15 C16 1.366(5) . ? C15 C14 1.513(5) . ? C4 N2 1.325(4) . ? N4 C12 1.340(4) . ? N4 C13 1.354(5) . ? N4 C14 1.466(4) . ? N2 C6 1.353(5) . ? N2 C7 1.471(4) . ? C13 C11 1.350(5) . ? C16 C10 1.373(6) 2_545 ? C9 C17 1.378(5) 2 ? C10 C16 1.373(6) 2 ? C5 C6 1.343(5) . ? C17 C9 1.378(5) 2_545 ? 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 N3 Zn1 N1 108.28(12) . . ? N3 Zn1 S2 116.45(9) . . ? N1 Zn1 S2 119.28(9) . . ? N3 Zn1 S1 107.51(10) . . ? N1 Zn1 S1 107.17(9) . . ? S2 Zn1 S1 96.50(4) . . ? C3 S3 C1 98.86(18) . . ? C1 S1 Zn1 93.81(12) . . ? C2 S2 Zn1 95.21(13) . . ? C3 S4 C2 98.41(19) . . ? C2 C1 S1 128.1(3) . . ? C2 C1 S3 114.9(3) . . ? S1 C1 S3 116.9(2) . . ? C10 C8 C9 117.2(4) . . ? C10 C8 C7 120.7(4) . . ? C9 C8 C7 122.1(4) . . ? C1 C2 S4 115.9(3) . . ? C1 C2 S2 126.3(3) . . ? S4 C2 S2 117.8(2) . . ? C12 N3 C11 106.0(3) . . ? C12 N3 Zn1 121.8(3) . . ? C11 N3 Zn1 131.3(3) . . ? C4 N1 C5 104.9(3) . . ? C4 N1 Zn1 122.9(3) . . ? C5 N1 Zn1 130.8(3) . . ? C17 C15 C16 118.1(4) . . ? C17 C15 C14 121.4(4) . . ? C16 C15 C14 120.5(4) . . ? N1 C4 N2 112.8(3) . . ? C12 N4 C13 106.8(3) . . ? C12 N4 C14 125.4(4) . . ? C13 N4 C14 127.8(3) . . ? N3 C12 N4 111.1(3) . . ? C4 N2 C6 105.6(3) . . ? C4 N2 C7 127.4(4) . . ? C6 N2 C7 127.0(3) . . ? N2 C7 C8 112.0(3) . . ? S5 C3 S3 123.0(2) . . ? S5 C3 S4 125.1(3) . . ? S3 C3 S4 111.9(2) . . ? C11 C13 N4 106.9(4) . . ? C15 C16 C10 120.9(4) . 2_545 ? C13 C11 N3 109.3(4) . . ? C8 C9 C17 121.9(4) . 2 ? C8 C10 C16 121.4(4) . 2 ? C6 C5 N1 109.4(4) . . ? C15 C17 C9 120.4(4) . 2_545 ? C5 C6 N2 107.3(4) . . ? N4 C14 C15 111.7(3) . . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.588 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.077 #=============================End of the Crysal data of Compound 3