#------------------------------------------------------------------------------ #$Date: 2012-11-14 14:20:42 +0200 (Wed, 14 Nov 2012) $ #$Revision: 68663 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/52/4115220.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_4115220 loop_ _publ_author_name 'Yoshiki Ueno' 'Yoshimitsu Tachi' 'Shinobu Itoh' _publ_section_title ; Interconversion between Bis(\m-thiolato)dicopper(II) and Disulfide-Bridged Dicopper(I) Complexes Mediated by Chloride Ion ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 12428 _journal_page_last 12429 _journal_volume 124 _journal_year 2002 _chemical_formula_moiety 'C32 H38 Cl2 Cu2 N4 O8 S2 ' _chemical_formula_sum 'C32 H38 Cl2 Cu2 N4 O8 S2' _chemical_formula_weight 868.79 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 111.289(1) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.929(1) _cell_length_b 17.6060(5) _cell_length_c 13.8160(3) _cell_measurement_reflns_used 23534 _cell_measurement_temperature 158.1 _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 1.6 _cell_volume 7236.6(3) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_molecular_graphics ORTEP3 _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_structure_refinement CRYSTALS _computing_structure_solution SAPI91 _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.9845 _diffrn_measured_fraction_theta_max 0.9845 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.081 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 33197 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 1.493 _exptl_absorpt_correction_T_max 0.861 _exptl_absorpt_correction_T_min 0.383 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.595 _exptl_crystal_description needle _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 4.63 _refine_diff_density_min -2.99 _refine_ls_extinction_coef -115.4(8) _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 491 _refine_ls_number_reflns 5395 _refine_ls_R_factor_gt 0.0590 _refine_ls_shift/su_max 0.0010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[0.003Fo^2^ + 1.000\s^2^(Fo)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0880 _reflns_number_gt 4148 _reflns_number_total 8436 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_data_source_file ja027397m-3_s2_1.cif _[local]_cod_data_source_block '_Complex1;[CuII2(LPy1)2](ClO4)2_______________' _[local]_cod_chemical_formula_sum_orig 'C32 H38 Cl2 Cu2 N4 O8 S2 ' _cod_database_code 4115220 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 Cu1 Cu 0.45483(3) 0.09065(4) 0.68339(5) 0.0440(2) Uani 1.00 1 d . Cu2 Cu 0.95556(3) 0.10015(4) 0.67793(6) 0.0448(2) Uani 1.00 1 d . Cl1 Cl 0.27979(5) 0.2414(1) 0.7337(1) 0.0549(5) Uani 1.00 1 d . Cl2 Cl 0.5000 0.1885(1) 0.2500 0.0416(6) Uani 1.00 2 d S Cl3 Cl 1.0000 0.1969(1) 0.2500 0.073(1) Uani 1.00 2 d S S1 S 0.51457(6) 0.04060(9) 0.6534(1) 0.0468(5) Uani 1.00 1 d . S2 S 0.98253(6) 0.05296(9) 0.8432(1) 0.0496(5) Uani 1.00 1 d . O1 O 0.2637(3) 0.1658(5) 0.7147(8) 0.158(4) Uani 1.00 1 d . O2 O 0.2534(2) 0.2834(5) 0.7785(6) 0.118(3) Uani 1.00 1 d . O3 O 0.3248(2) 0.2373(4) 0.8008(5) 0.093(2) Uani 1.00 1 d . O4 O 0.2766(3) 0.2740(8) 0.6417(7) 0.189(5) Uani 1.00 1 d . O5 O 0.4843(3) 0.1492(3) 0.1590(4) 0.119(3) Uani 1.00 1 d . O6 O 0.5290(4) 0.2419(8) 0.2523(7) 0.262(6) Uani 1.00 1 d . O7 O 0.9787(4) 0.2426(7) 0.165(1) 0.251(7) Uani 1.00 1 d . O8 O 1.0333(2) 0.1554(3) 0.2309(5) 0.088(2) Uani 1.00 1 d . N1 N 0.4043(2) 0.1295(3) 0.7270(4) 0.050(2) Uani 1.00 1 d . N2 N 0.4171(2) 0.1317(3) 0.5437(4) 0.050(2) Uani 1.00 1 d . N3 N 0.9382(2) 0.1432(3) 0.5320(4) 0.044(1) Uani 1.00 1 d . N4 N 0.8949(2) 0.1343(3) 0.6664(4) 0.050(2) Uani 1.00 1 d . C1 C 0.5416(2) 0.1066(4) 0.5909(5) 0.056(2) Uani 1.00 1 d . C2 C 0.5738(2) 0.1619(4) 0.6672(5) 0.054(2) Uani 1.00 1 d . C3 C 0.3729(2) 0.0670(4) 0.7293(5) 0.054(2) Uani 1.00 1 d . C4 C 0.3567(3) 0.0193(4) 0.6311(5) 0.056(2) Uani 1.00 1 d . C5 C 0.3827(3) -0.0408(4) 0.6194(6) 0.067(3) Uani 1.00 1 d . C6 C 0.3677(4) -0.0835(5) 0.5291(9) 0.089(4) Uani 1.00 1 d . C7 C 0.3283(5) -0.0653(6) 0.4500(9) 0.104(4) Uani 1.00 1 d . C8 C 0.3030(4) -0.0048(6) 0.4583(7) 0.088(3) Uani 1.00 1 d . C9 C 0.3174(3) 0.0380(5) 0.5514(6) 0.074(3) Uani 1.00 1 d . C10 C 0.2608(5) 0.0121(9) 0.3739(9) 0.177(6) Uani 1.00 1 d . C11 C 0.3812(3) 0.1894(4) 0.6510(5) 0.063(2) Uani 1.00 1 d . C12 C 0.3826(3) 0.1726(4) 0.5455(5) 0.056(2) Uani 1.00 1 d . C13 C 0.3503(3) 0.1993(5) 0.4552(6) 0.077(3) Uani 1.00 1 d . C14 C 0.3559(4) 0.1837(6) 0.3621(6) 0.090(3) Uani 1.00 1 d . C15 C 0.3911(3) 0.1430(5) 0.3611(6) 0.076(3) Uani 1.00 1 d . C16 C 0.4212(3) 0.1167(4) 0.4516(5) 0.058(2) Uani 1.00 1 d . C17 C 0.9805(2) 0.1233(4) 0.9400(5) 0.051(2) Uani 1.00 1 d . C18 C 0.9797(2) 0.1778(4) 0.5265(5) 0.050(2) Uani 1.00 1 d . C19 C 0.9219(3) 0.0836(4) 0.4492(5) 0.065(2) Uani 1.00 1 d . C20 C 0.8827(3) 0.0391(4) 0.4542(5) 0.060(2) Uani 1.00 1 d . C21 C 0.8388(3) 0.0583(6) 0.3944(7) 0.092(3) Uani 1.00 1 d . C22 C 0.8018(4) 0.0185(8) 0.405(1) 0.120(5) Uani 1.00 1 d . C23 C 0.8100(3) -0.0419(7) 0.465(1) 0.106(4) Uani 1.00 1 d . C24 C 0.8541(3) -0.0610(5) 0.5289(8) 0.083(3) Uani 1.00 1 d . C25 C 0.8899(3) -0.0204(4) 0.5208(6) 0.062(2) Uani 1.00 1 d . C26 C 0.8606(5) -0.1189(8) 0.604(2) 0.197(8) Uani 1.00 1 d . C27 C 0.9039(2) 0.2014(4) 0.5232(5) 0.050(2) Uani 1.00 1 d . C28 C 0.8751(2) 0.1792(4) 0.5852(5) 0.047(2) Uani 1.00 1 d . C29 C 0.8321(3) 0.2050(5) 0.5615(6) 0.071(3) Uani 1.00 1 d . C30 C 0.8090(3) 0.1843(6) 0.6244(7) 0.079(3) Uani 1.00 1 d . C31 C 0.8291(3) 0.1386(5) 0.7084(6) 0.067(3) Uani 1.00 1 d . C32 C 0.8719(3) 0.1138(4) 0.7268(5) 0.056(2) Uani 1.00 1 d . H1 H 0.5189(2) 0.1343(4) 0.5390(5) 0.070(3) Uiso 1.00 1 c . H2 H 0.5584(2) 0.0777(4) 0.5596(5) 0.070(3) Uiso 1.00 1 c . H3 H 0.5573(2) 0.1916(4) 0.6985(5) 0.070(3) Uiso 1.00 1 c . H4 H 0.5869(2) 0.1943(4) 0.6310(5) 0.070(3) Uiso 1.00 1 c . H5 H 0.3878(2) 0.0344(4) 0.7862(5) 0.067(3) Uiso 1.00 1 c . H6 H 0.3474(2) 0.0891(4) 0.7385(5) 0.067(3) Uiso 1.00 1 c . H7 H 0.4104(3) -0.0523(4) 0.6735(6) 0.090(4) Uiso 1.00 1 c . H8 H 0.3847(4) -0.1258(5) 0.5213(9) 0.125(5) Uiso 1.00 1 c . H9 H 0.3185(5) -0.0956(6) 0.3890(9) 0.140(6) Uiso 1.00 1 c . H10 H 0.2998(3) 0.0791(5) 0.5596(6) 0.087(3) Uiso 1.00 1 c . H11 H 0.2621(5) 0.0632(9) 0.3530(9) 0.191(7) Uiso 1.00 1 c . H12 H 0.2553(5) -0.0207(9) 0.3159(9) 0.191(7) Uiso 1.00 1 c . H13 H 0.2372(5) 0.0070(9) 0.4000(9) 0.191(7) Uiso 1.00 1 c . H14 H 0.3970(3) 0.2356(4) 0.6747(5) 0.077(3) Uiso 1.00 1 c . H15 H 0.3511(3) 0.1949(4) 0.6473(5) 0.076(3) Uiso 1.00 1 c . H16 H 0.3251(3) 0.2268(5) 0.4579(6) 0.090(3) Uiso 1.00 1 c . H17 H 0.3345(4) 0.2026(6) 0.2991(6) 0.103(4) Uiso 1.00 1 c . H18 H 0.3952(3) 0.1333(5) 0.2975(6) 0.091(3) Uiso 1.00 1 c . H19 H 0.4459(3) 0.0867(4) 0.4512(5) 0.071(3) Uiso 1.00 1 c . H20 H 0.9502(2) 0.1385(4) 0.9248(5) 0.065(3) Uiso 1.00 1 c . H21 H 0.9920(2) 0.1012(4) 1.0073(5) 0.065(3) Uiso 1.00 1 c . H22 H 0.9912(2) 0.2136(4) 0.5812(5) 0.064(3) Uiso 1.00 1 c . H23 H 0.9726(2) 0.2028(4) 0.4616(5) 0.063(3) Uiso 1.00 1 c . H24 H 0.9130(3) 0.1079(4) 0.3834(5) 0.082(3) Uiso 1.00 1 c . H25 H 0.9458(3) 0.0494(4) 0.4563(5) 0.082(3) Uiso 1.00 1 c . H26 H 0.8342(3) 0.0996(6) 0.3474(7) 0.102(3) Uiso 1.00 1 c . H27 H 0.7717(4) 0.0346(8) 0.369(1) 0.127(4) Uiso 1.00 1 c . H28 H 0.7861(3) -0.0733(7) 0.467(1) 0.122(5) Uiso 1.00 1 c . H29 H 0.9198(3) -0.0343(4) 0.5626(6) 0.077(3) Uiso 1.00 1 c . H30 H 0.8466(5) -0.1051(8) 0.651(2) 0.24(1) Uiso 1.00 1 c . H31 H 0.8918(5) -0.1262(8) 0.641(2) 0.24(1) Uiso 1.00 1 c . H32 H 0.8476(5) -0.1648(8) 0.570(2) 0.24(1) Uiso 1.00 1 c . H33 H 0.8852(2) 0.2070(4) 0.4522(5) 0.060(2) Uiso 1.00 1 c . H34 H 0.9183(2) 0.2484(4) 0.5488(5) 0.060(2) Uiso 1.00 1 c . H35 H 0.8185(3) 0.2363(5) 0.5023(6) 0.086(3) Uiso 1.00 1 c . H36 H 0.7793(3) 0.2021(6) 0.6105(7) 0.097(4) Uiso 1.00 1 c . H37 H 0.8138(3) 0.1238(5) 0.7529(6) 0.086(3) Uiso 1.00 1 c . H38 H 0.8860(3) 0.0811(4) 0.7842(5) 0.074(3) Uiso 1.00 1 c . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0598(5) 0.0425(5) 0.0365(4) 0.0008(4) 0.0256(4) -0.0015(3) Cu2 0.0697(6) 0.0315(4) 0.0443(5) 0.0012(4) 0.0341(4) -0.0001(3) Cl1 0.0374(8) 0.079(1) 0.0504(9) 0.0018(9) 0.0183(7) 0.0063(8) Cl2 0.042(1) 0.033(1) 0.051(1) 0.0000 0.019(1) 0.0000 Cl3 0.116(2) 0.054(2) 0.087(2) 0.0000 0.080(2) 0.0000 S1 0.063(1) 0.0448(9) 0.0422(9) -0.0017(8) 0.0307(8) -0.0033(7) S2 0.078(1) 0.0329(8) 0.0493(9) -0.0055(8) 0.0369(9) 0.0018(7) O1 0.102(6) 0.114(7) 0.22(1) -0.025(5) 0.012(6) -0.068(7) O2 0.087(5) 0.144(7) 0.146(6) 0.012(4) 0.070(5) -0.014(5) O3 0.061(3) 0.119(5) 0.085(4) 0.011(4) 0.009(3) -0.028(4) O4 0.119(6) 0.35(2) 0.116(6) 0.075(8) 0.066(5) 0.130(8) O5 0.218(9) 0.048(3) 0.058(4) 0.002(4) 0.011(4) -0.009(3) O6 0.34(2) 0.30(1) 0.093(6) -0.22(1) 0.01(1) 0.051(9) O7 0.24(1) 0.26(1) 0.38(2) 0.18(1) 0.26(1) 0.25(1) O8 0.120(5) 0.085(4) 0.080(4) 0.032(4) 0.059(4) 0.006(3) N1 0.062(4) 0.056(3) 0.040(3) 0.006(3) 0.026(3) -0.002(2) N2 0.061(4) 0.048(3) 0.043(3) -0.002(3) 0.022(3) 0.001(2) N3 0.064(3) 0.038(3) 0.037(3) -0.003(3) 0.028(2) -0.005(2) N4 0.072(4) 0.042(3) 0.043(3) -0.003(3) 0.031(3) -0.007(2) C1 0.065(4) 0.065(5) 0.045(4) -0.008(4) 0.030(3) 0.003(3) C2 0.076(5) 0.054(4) 0.044(4) -0.008(4) 0.035(3) 0.008(3) C3 0.055(4) 0.060(4) 0.053(4) -0.004(4) 0.026(3) -0.009(3) C4 0.064(5) 0.060(4) 0.055(4) -0.008(4) 0.035(4) -0.005(3) C5 0.094(6) 0.044(4) 0.087(6) -0.007(4) 0.063(5) -0.004(4) C6 0.135(9) 0.058(5) 0.118(8) -0.016(6) 0.098(7) -0.017(6) C7 0.19(1) 0.064(6) 0.094(8) -0.047(8) 0.097(9) -0.035(6) C8 0.107(8) 0.092(7) 0.053(5) -0.020(6) 0.015(5) -0.008(5) C9 0.085(6) 0.071(5) 0.061(5) 0.003(5) 0.022(4) -0.021(4) C10 0.23(2) 0.18(1) 0.073(8) -0.04(1) -0.008(9) -0.034(8) C11 0.082(6) 0.059(4) 0.051(4) 0.027(4) 0.026(4) 0.006(3) C12 0.069(5) 0.052(4) 0.050(4) 0.010(4) 0.025(3) 0.009(3) C13 0.086(6) 0.080(6) 0.060(5) 0.020(5) 0.021(4) 0.014(4) C14 0.123(8) 0.090(7) 0.044(5) -0.002(6) 0.014(5) 0.009(4) C15 0.111(7) 0.075(6) 0.041(4) 0.004(5) 0.028(4) -0.003(4) C16 0.083(5) 0.050(4) 0.043(4) -0.012(4) 0.028(4) -0.007(3) C17 0.065(5) 0.055(4) 0.043(4) -0.006(4) 0.032(3) -0.007(3) C18 0.077(5) 0.041(3) 0.041(3) 0.004(3) 0.032(3) 0.004(3) C19 0.110(6) 0.050(4) 0.044(4) -0.016(4) 0.039(4) -0.018(3) C20 0.081(6) 0.053(4) 0.045(4) -0.004(4) 0.021(4) -0.018(3) C21 0.089(7) 0.085(7) 0.081(6) -0.004(6) 0.005(5) -0.005(5) C22 0.077(8) 0.11(1) 0.13(1) -0.012(7) -0.014(7) -0.021(8) C23 0.057(6) 0.087(8) 0.16(1) -0.013(6) 0.025(7) -0.042(8) C24 0.094(7) 0.056(5) 0.102(7) -0.011(5) 0.041(6) -0.022(5) C25 0.064(5) 0.050(4) 0.079(5) -0.008(4) 0.035(4) -0.018(4) C26 0.14(1) 0.13(1) 0.33(2) 0.02(1) 0.10(1) 0.09(2) C27 0.065(4) 0.048(4) 0.037(3) 0.007(3) 0.018(3) 0.001(3) C28 0.056(4) 0.047(4) 0.042(4) -0.003(3) 0.022(3) -0.013(3) C29 0.076(6) 0.091(6) 0.048(4) 0.008(5) 0.025(4) -0.007(4) C30 0.061(5) 0.111(7) 0.071(5) -0.003(5) 0.033(4) -0.022(5) C31 0.071(5) 0.078(6) 0.067(5) -0.016(4) 0.043(4) -0.018(4) C32 0.079(5) 0.047(4) 0.059(4) -0.018(4) 0.045(4) -0.018(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cu Cu 0.284 1.430 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.017 0.010 ; International Tables for Crystallography (1992, 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_publ_flag S1 Cu1 N1 173.24(16) yes S1 Cu1 N2 102.44(16) yes N1 Cu1 N2 84.2(2) yes S2 Cu2 N3 174.14(16) yes S2 Cu2 N4 101.15(16) yes N3 Cu2 N4 84.3(2) yes O1 Cl1 O2 109.6(6) yes O1 Cl1 O3 107.0(5) yes O2 Cl1 O3 111.5(4) yes O1 Cl1 O4 108.9(8) yes O2 Cl1 O4 109.3(6) yes O3 Cl1 O4 110.5(5) yes O5 Cl2 O6 114.0(6) yes O7 Cl3 O8 108.5(4) yes Cu1 S1 C1 114.1(2) yes Cu2 S2 C17 112.4(2) yes Cu1 N1 C3 111.6(4) yes Cu1 N1 C11 105.9(4) yes C3 N1 C11 111.9(6) yes Cu1 N2 C12 113.0(4) yes Cu1 N2 C16 127.3(5) yes C12 N2 C16 119.4(6) yes Cu2 N3 C18 106.1(4) yes Cu2 N3 C19 112.9(4) yes C18 N3 C19 108.5(5) yes Cu2 N3 C27 105.6(3) yes C18 N3 C27 111.2(5) yes C19 N3 C27 112.5(6) yes Cu2 N4 C28 113.5(4) yes Cu2 N4 C32 127.4(5) yes C28 N4 C32 119.0(6) yes S1 C1 C2 113.1(4) yes S1 C1 H1 108.6(2) no C2 C1 H1 109.4(4) no S1 C1 H2 108.4(2) no C2 C1 H2 107.8(4) no H1 C1 H2 109.466 no C1 C2 H3 108.6(4) no C1 C2 H4 109.5(3) no H3 C2 H4 109.473 no N1 C3 C4 113.6(5) yes N1 C3 H5 108.8(3) no C4 C3 H5 108.1(4) no N1 C3 H6 108.3(3) no C4 C3 H6 108.5(4) no H5 C3 H6 109.462 no C3 C4 C5 120.1(7) yes C3 C4 C9 119.8(7) yes C5 C4 C9 119.9(7) yes C4 C5 C6 119.5(9) yes C4 C5 H7 119.7(5) no C6 C5 H7 120.8(6) no C5 C6 C7 120.4(9) yes C5 C6 H8 120.2(6) no C7 C6 H8 119.4(6) no C6 C7 C8 121.0(9) yes C6 C7 H9 119.1(6) no C8 C7 H9 119.9(7) no C7 C8 C9 118.9(9) yes C7 C8 C10 119.6(10) yes C9 C8 C10 121.4(11) yes C4 C9 C8 120.1(8) yes C4 C9 H10 119.7(4) no C8 C9 H10 120.2(6) no C8 C10 H11 107.8(7) no C8 C10 H12 112.7(7) no H11 C10 H12 109.475 no C8 C10 H13 107.9(7) no H11 C10 H13 109.467 no H12 C10 H13 109.462 no N1 C11 C12 111.4(5) yes N1 C11 H14 107.4(4) no C12 C11 H14 107.7(4) no N1 C11 H15 110.1(4) no C12 C11 H15 110.8(4) no H14 C11 H15 109.453 no N2 C12 C11 116.4(6) yes N2 C12 C13 121.4(7) yes C11 C12 C13 122.2(7) yes C12 C13 C14 117.7(8) yes C12 C13 H16 120.2(5) no C14 C13 H16 122.1(6) no C13 C14 C15 120.4(8) yes C13 C14 H17 119.3(6) no C15 C14 H17 120.3(5) no C14 C15 C16 119.5(7) yes C14 C15 H18 120.4(5) no C16 C15 H18 120.1(5) no N2 C16 C15 121.5(8) yes N2 C16 H19 118.6(4) no C15 C16 H19 119.9(5) no S2 C17 H20 109.3(2) no S2 C17 H21 109.4(2) no H20 C17 H21 109.468 no N3 C18 H22 109.2(3) no N3 C18 H23 109.2(3) no H22 C18 H23 109.460 no N3 C19 C20 113.2(5) yes N3 C19 H24 108.5(3) no C20 C19 H24 108.3(4) no N3 C19 H25 108.9(4) no C20 C19 H25 108.5(4) no H24 C19 H25 109.459 no C19 C20 C21 121.7(8) yes C19 C20 C25 119.7(7) yes C21 C20 C25 118.6(8) yes C20 C21 C22 121.1(10) yes C20 C21 H26 117.8(6) no C22 C21 H26 121.2(7) no C21 C22 C23 118.6(11) yes C21 C22 H27 121.2(7) no C23 C22 H27 120.2(7) no C22 C23 C24 120.9(11) yes C22 C23 H28 120.6(7) no C24 C23 H28 118.5(7) no C23 C24 C25 119.7(10) yes C23 C24 C26 118.5(11) yes C25 C24 C26 121.7(11) yes C20 C25 C24 120.7(8) yes C20 C25 H29 119.8(5) no C24 C25 H29 119.6(6) no C24 C26 H30 109.9(8) no C24 C26 H31 109.4(8) no H30 C26 H31 109.470 no C24 C26 H32 109.1(9) no H30 C26 H32 109.469 no H31 C26 H32 109.474 no N3 C27 C28 111.0(5) yes N3 C27 H33 109.0(3) no C28 C27 H33 109.2(4) no N3 C27 H34 109.2(3) no C28 C27 H34 109.0(3) no H33 C27 H34 109.458 no N4 C28 C27 115.6(6) yes N4 C28 C29 121.8(6) yes C27 C28 C29 122.6(6) yes C28 C29 C30 118.7(8) yes C28 C29 H35 120.4(4) no C30 C29 H35 120.9(5) no C29 C30 C31 119.9(8) yes C29 C30 H36 120.5(5) no C31 C30 H36 119.6(5) no C30 C31 C32 118.3(7) yes C30 C31 H37 121.2(5) no C32 C31 H37 120.5(5) no N4 C32 C31 122.2(7) yes N4 C32 H38 118.8(4) no C31 C32 H38 119.0(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu1 S1 2.2720(17) yes Cu1 N1 2.034(5) yes Cu1 N2 2.003(5) yes Cu2 S2 2.2842(17) yes Cu2 N3 2.033(5) yes Cu2 N4 1.979(6) yes Cl1 O1 1.416(8) yes Cl1 O2 1.422(6) yes Cl1 O3 1.401(6) yes Cl1 O4 1.364(7) yes Cl2 O5 1.361(6) yes Cl2 O6 1.313(9) yes Cl3 O7 1.384(8) yes Cl3 O8 1.391(6) yes S1 C1 1.838(6) yes S2 C17 1.842(6) yes N1 C3 1.499(9) yes N1 C11 1.482(9) yes N2 C12 1.322(8) yes N2 C16 1.352(8) yes N3 C18 1.484(8) yes N3 C19 1.499(8) yes N3 C27 1.474(8) yes N4 C28 1.330(8) yes N4 C32 1.344(8) yes C1 C2 1.526(9) yes C1 H1 0.950 no C1 H2 0.950 no C2 H3 0.950 no C2 H4 0.950 no C3 C4 1.518(9) yes C3 H5 0.950 no C3 H6 0.950 no C4 C5 1.39(1) yes C4 C9 1.376(11) yes C5 C6 1.386(12) yes C5 H7 0.950 no C6 C7 1.373(15) yes C6 H8 0.950 no C7 C8 1.366(15) yes C7 H9 0.950 no C8 C9 1.415(11) yes C8 C10 1.457(15) yes C9 H10 0.950 no C10 H11 0.950 no C10 H12 0.950 no C10 H13 0.950 no C11 C12 1.503(9) yes C11 H14 0.950 no C11 H15 0.950 no C12 C13 1.38(1) yes C13 C14 1.389(12) yes C13 H16 0.950 no C14 C15 1.337(12) yes C14 H17 0.950 no C15 C16 1.354(11) yes C15 H18 0.950 no C16 H19 0.950 no C17 H20 0.950 no C17 H21 0.950 no C18 H22 0.950 no C18 H23 0.950 no C19 C20 1.50(1) yes C19 H24 0.950 no C19 H25 0.950 no C20 C21 1.387(11) yes C20 C25 1.36(1) yes C21 C22 1.423(15) yes C21 H26 0.950 no C22 C23 1.321(16) yes C22 H27 0.950 no C23 C24 1.402(14) yes C23 H28 0.950 no C24 C25 1.387(11) yes C24 C26 1.414(16) yes C25 H29 0.950 no C26 H30 0.950 no C26 H31 0.950 no C26 H32 0.950 no C27 C28 1.517(9) yes C27 H33 0.950 no C27 H34 0.950 no C28 C29 1.37(1) yes C29 C30 1.379(11) yes C29 H35 0.950 no C30 C31 1.366(12) yes C30 H36 0.950 no C31 C32 1.37(1) yes C31 H37 0.950 no C32 H38 0.950 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_site_symmetry_2 _geom_contact_distance _geom_contact_publ_flag Cu1 Cu1 5_656 2.8022(16) yes Cu1 S1 . 2.2720(17) yes Cu1 S1 5_656 2.2843(17) yes Cu1 O7 8_455 3.066(11) yes Cu1 N1 . 2.034(5) yes Cu1 N2 . 2.003(5) yes Cu1 C1 . 3.457(6) yes Cu1 C1 5_656 3.091(6) yes Cu1 C2 5_656 2.835(6) yes Cu1 C3 . 2.938(6) yes Cu1 C4 . 3.205(7) yes Cu1 C5 . 3.156(8) yes Cu1 C11 . 2.825(7) yes Cu1 C12 . 2.799(7) yes Cu1 C16 . 3.020(6) yes Cu1 H1 . 3.422(6) no Cu1 H3 5_656 2.535(6) no Cu1 H5 . 3.129(6) no Cu1 H7 . 2.866(7) no Cu1 H14 . 3.126(7) no Cu1 H19 . 3.116(6) no Cu2 Cu2 5_756 2.8132(17) yes Cu2 S2 . 2.2842(17) yes Cu2 S2 5_756 2.2587(18) yes Cu2 O6 4_656 2.925(13) yes Cu2 O6 8_555 3.541(16) yes Cu2 N3 . 2.033(5) yes Cu2 N4 . 1.979(6) yes Cu2 C17 . 3.438(6) yes Cu2 C17 5_756 3.068(6) yes Cu2 C18 . 2.829(6) yes Cu2 C19 . 2.959(6) yes Cu2 C20 . 3.301(7) yes Cu2 C25 . 3.211(7) yes Cu2 C27 . 2.813(6) yes Cu2 C28 . 2.790(7) yes Cu2 C32 . 2.993(7) yes Cu2 H20 . 3.542(6) no Cu2 H21 5_756 3.531(6) no Cu2 H22 . 2.860(6) no Cu2 H25 . 3.096(6) no Cu2 H29 . 2.850(7) no Cu2 H34 . 3.142(6) no Cu2 H38 . 3.094(6) no Cl1 O1 . 1.416(8) yes Cl1 O2 . 1.422(6) yes Cl1 O3 . 1.401(6) yes Cl1 O4 . 1.364(7) yes Cl1 H6 . 3.428(7) no Cl1 H9 6_555 3.285(9) no Cl1 H15 . 3.041(8) no Cl1 H16 4_556 3.479(9) no Cl1 H26 8_455 3.37(1) no Cl1 H35 8_455 3.482(8) no Cl1 H36 5_656 3.409(8) no Cl2 O5 . 1.361(6) yes Cl2 O5 5_655 1.361(6) yes Cl2 O6 . 1.313(9) yes Cl2 O6 5_655 1.313(9) yes Cl2 H7 2_656 3.585(8) no Cl2 H7 6_554 3.585(8) no Cl2 H22 4_656 2.830(6) no Cl2 H22 8_454 2.830(6) no Cl2 H34 4_656 3.240(7) no Cl2 H34 8_454 3.240(7) no Cl3 O7 . 1.384(8) yes Cl3 O7 5_755 1.384(8) yes Cl3 O8 . 1.391(6) yes Cl3 O8 5_755 1.391(6) yes Cl3 H3 4_656 2.942(7) no Cl3 H3 8_554 2.942(7) no Cl3 H14 4_656 3.290(9) no Cl3 H14 8_554 3.290(9) no Cl3 H23 . 3.344(6) no Cl3 H23 5_755 3.344(6) no Cl3 H31 2_756 3.460(15) no Cl3 H31 6_554 3.460(15) no S1 S1 5_656 3.131(3) yes S1 O5 6_555 3.487(6) yes S1 N1 5_656 2.963(6) yes S1 N2 . 3.337(6) yes S1 C1 . 1.838(6) yes S1 C2 . 2.812(7) yes S1 C3 5_656 3.395(7) yes S1 C16 . 3.523(8) yes S1 H1 . 2.323(7) no S1 H2 . 2.319(6) no S1 H3 . 2.949(7) no S1 H5 5_656 2.922(7) no S1 H7 5_656 3.157(9) no S1 H19 . 2.969(7) no S1 H19 2_656 3.167(7) no S2 S2 5_756 3.156(3) yes S2 N3 5_756 2.955(6) yes S2 N4 . 3.299(6) yes S2 C17 . 1.842(6) yes S2 C18 5_756 2.820(6) yes S2 C19 5_756 3.387(9) yes S2 C32 . 3.476(8) yes S2 H20 . 2.335(6) no S2 H21 . 2.336(6) no S2 H21 2_757 3.328(7) no S2 H22 5_756 3.027(6) no S2 H25 5_756 2.883(8) no S2 H25 6_555 2.896(7) no S2 H29 5_756 3.291(8) no S2 H38 . 2.931(8) no O1 O2 . 2.319(12) yes O1 O3 . 2.264(9) yes O1 O4 . 2.262(15) yes O1 C23 2_656 3.499(12) yes O1 C31 5_656 3.523(13) yes O1 H6 . 2.907(11) no O1 H9 6_555 2.707(15) no O1 H10 . 3.169(13) no O1 H12 6_555 2.972(18) no O1 H15 . 3.288(13) no O1 H16 4_556 3.520(12) no O1 H28 2_656 2.932(13) no O1 H36 5_656 3.244(14) no O1 H37 5_656 2.769(13) no O2 O3 . 2.333(8) yes O2 O4 . 2.271(11) yes O2 C14 4_556 3.370(13) yes O2 C30 5_656 3.280(11) yes O2 H11 4_556 3.192(18) no O2 H16 4_556 3.322(12) no O2 H17 4_556 2.627(13) no O2 H26 8_455 3.165(13) no O2 H27 8_455 3.411(17) no O2 H35 8_455 3.056(11) no O2 H36 5_656 2.579(11) no O2 H37 5_656 3.466(12) no O3 O4 . 2.272(9) yes O3 C2 5_656 3.377(9) yes O3 C11 . 3.309(9) yes O3 C27 8_455 3.368(8) yes O3 H4 5_656 2.736(9) no O3 H6 . 2.920(9) no O3 H8 6_555 3.544(13) no O3 H9 6_555 2.817(12) no O3 H14 . 3.36(1) no O3 H15 . 2.656(9) no O3 H26 8_455 2.934(12) no O3 H33 8_455 2.475(8) no O3 H35 8_455 2.901(9) no O4 C26 3_455 3.469(17) yes O4 H11 4_556 3.13(2) no O4 H15 . 2.734(12) no O4 H16 . 3.522(12) no O4 H16 4_556 3.032(12) no O4 H26 8_455 3.552(17) no O4 H30 3_455 3.054(19) no O4 H32 3_455 2.990(17) no O5 O5 5_655 2.345(11) yes O5 O6 . 2.243(12) yes O5 O6 5_655 2.17(1) yes O5 C1 5_655 3.331(8) yes O5 C18 8_454 3.529(9) yes O5 H1 5_655 2.713(9) no O5 H2 5_655 3.094(9) no O5 H7 6_554 2.976(11) no O5 H8 6_554 3.083(16) no O5 H19 5_655 3.310(11) no O5 H22 8_454 2.685(9) no O5 H34 8_454 2.77(1) no O6 O6 5_655 1.83(3) yes O6 N3 4_656 3.435(13) yes O6 N4 4_656 3.151(11) yes O6 C17 4_656 3.492(11) yes O6 C18 4_656 3.468(15) yes O6 C18 8_454 3.262(12) yes O6 C27 4_656 3.222(12) yes O6 C28 4_656 3.367(12) yes O6 H18 5_655 3.345(19) no O6 H20 4_656 3.47(1) no O6 H22 4_656 2.721(15) no O6 H22 8_454 2.363(11) no O6 H34 4_656 2.656(12) no O7 O7 5_755 2.25(3) yes O7 O8 . 2.25(1) yes O7 O8 5_755 2.231(9) yes O7 N1 8_554 3.59(1) yes O7 N2 8_554 3.028(9) yes O7 C2 8_554 3.461(13) yes O7 C11 8_554 3.273(12) yes O7 C12 8_554 3.267(12) yes O7 C18 5_755 3.552(11) yes O7 H1 8_554 3.31(1) no O7 H3 4_656 2.793(12) no O7 H3 8_554 2.648(14) no O7 H14 8_554 2.686(12) no O7 H21 1_554 3.434(14) no O7 H23 5_755 2.82(1) no O7 H31 6_554 3.365(19) no O8 O8 5_755 2.370(12) yes O8 C18 5_755 3.450(8) yes O8 C19 5_755 3.524(8) yes O8 C26 2_756 3.390(17) yes O8 H3 8_554 2.880(9) no O8 H14 4_656 2.868(11) no O8 H21 1_554 3.039(8) no O8 H23 5_755 2.728(8) no O8 H24 5_755 2.845(9) no O8 H25 5_755 3.445(9) no O8 H29 2_756 3.44(1) no O8 H31 2_756 2.460(17) no N1 N2 . 2.708(7) yes N1 C1 5_656 2.513(9) yes N1 C2 5_656 1.486(8) yes N1 C3 . 1.499(9) yes N1 C4 . 2.525(9) yes N1 C5 . 3.307(9) yes N1 C9 . 3.36(1) yes N1 C11 . 1.482(9) yes N1 C12 . 2.465(8) yes N1 H1 5_656 3.274(9) no N1 H2 5_656 2.897(8) no N1 H3 5_656 1.684(9) no N1 H4 5_656 2.198(8) no N1 H5 . 2.017(9) no N1 H6 . 2.011(8) no N1 H7 . 3.307(9) no N1 H10 . 3.42(1) no N1 H14 . 1.985(9) no N1 H15 . 2.017(9) no N2 C3 . 3.536(8) yes N2 C4 . 3.284(8) yes N2 C5 . 3.516(8) yes N2 C11 . 2.403(9) yes N2 C12 . 1.322(8) yes N2 C13 . 2.36(1) yes N2 C14 . 2.72(1) yes N2 C15 . 2.360(9) yes N2 C16 . 1.352(8) yes N2 H1 . 3.274(9) no N2 H3 5_656 3.515(8) no N2 H14 . 2.806(9) no N2 H15 . 3.149(9) no N2 H16 . 3.21(1) no N2 H18 . 3.214(9) no N2 H19 . 1.990(9) no N3 N4 . 2.693(7) yes N3 C17 5_756 2.508(9) yes N3 C18 . 1.484(8) yes N3 C19 . 1.499(8) yes N3 C20 . 2.505(9) yes N3 C21 . 3.399(11) yes N3 C25 . 3.245(9) yes N3 C27 . 1.474(8) yes N3 C28 . 2.464(8) yes N3 H4 4_656 3.548(8) no N3 H20 5_756 3.394(9) no N3 H21 5_756 2.587(8) no N3 H22 . 2.007(8) no N3 H23 . 2.007(7) no N3 H24 . 2.013(8) no N3 H25 . 2.017(8) no N3 H26 . 3.461(11) no N3 H29 . 3.235(9) no N3 H33 . 1.997(8) no N3 H34 . 1.998(8) no N4 C19 . 3.525(8) yes N4 C20 . 3.275(8) yes N4 C25 . 3.356(8) yes N4 C27 . 2.410(8) yes N4 C28 . 1.330(8) yes N4 C29 . 2.36(1) yes N4 C30 . 2.73(1) yes N4 C31 . 2.375(9) yes N4 C32 . 1.344(8) yes N4 H20 . 3.360(8) no N4 H29 . 3.510(8) no N4 H33 . 3.135(8) no N4 H34 . 2.850(8) no N4 H35 . 3.21(1) no N4 H37 . 3.227(9) no N4 H38 . 1.985(8) no C1 C2 . 1.526(9) yes C1 C3 5_656 3.03(1) yes C1 H1 . 0.950 no C1 H2 . 0.950 no C1 H3 . 2.039(9) no C1 H4 . 2.049(9) no C1 H5 5_656 2.61(1) no C1 H6 5_656 3.48(1) no C1 H8 2_656 3.27(1) no C1 H19 . 2.983(11) no C1 H19 2_656 3.50(1) no C1 H23 4_656 3.428(9) no C2 C3 5_656 2.444(9) yes C2 C11 5_656 2.447(9) yes C2 H1 . 2.048(9) no C2 H2 . 2.029(9) no C2 H3 . 0.950 no C2 H4 . 0.950 no C2 H5 5_656 2.53(1) no C2 H6 5_656 2.70(1) no C2 H8 2_656 3.38(1) no C2 H14 5_656 2.418(9) no C2 H15 5_656 2.86(1) no C2 H23 4_656 3.019(9) no C2 H33 4_656 3.367(9) no C2 H34 4_656 3.465(8) no C3 C4 . 1.518(9) yes C3 C5 . 2.520(9) yes C3 C9 . 2.51(1) yes C3 C11 . 2.47(1) yes C3 C12 . 3.252(9) yes C3 H2 5_656 2.95(1) no C3 H3 5_656 3.03(1) no C3 H4 5_656 2.933(9) no C3 H5 . 0.950 no C3 H6 . 0.950 no C3 H7 . 2.67(1) no C3 H9 6_555 3.304(11) no C3 H10 . 2.649(11) no C3 H14 . 3.225(11) no C3 H15 . 2.50(1) no C4 C5 . 1.39(1) yes C4 C6 . 2.397(11) yes C4 C7 . 2.766(11) yes C4 C8 . 2.418(11) yes C4 C9 . 1.376(11) yes C4 C11 . 3.083(11) yes C4 C12 . 3.17(1) yes C4 H5 . 2.026(9) no C4 H6 . 2.030(9) no C4 H7 . 2.035(11) no C4 H8 . 3.257(11) no C4 H10 . 2.023(11) no C4 H15 . 3.11(1) no C4 H18 6_555 3.458(11) no C5 C6 . 1.386(12) yes C5 C7 . 2.394(15) yes C5 C8 . 2.779(13) yes C5 C9 . 2.394(12) yes C5 H5 . 2.611(9) no C5 H6 . 3.248(9) no C5 H7 . 0.950 no C5 H8 . 2.036(11) no C5 H9 . 3.246(14) no C5 H10 . 3.251(12) no C5 H18 6_555 2.855(11) no C6 C7 . 1.373(15) yes C6 C8 . 2.384(16) yes C6 C9 . 2.759(13) yes C6 H2 2_656 3.029(11) no C6 H7 . 2.042(14) no C6 H8 . 0.950 no C6 H9 . 2.014(14) no C6 H18 6_555 3.596(14) no C6 H34 3_445 3.334(12) no C6 H35 3_445 3.500(12) no C7 C8 . 1.366(15) yes C7 C9 . 2.396(12) yes C7 C10 . 2.44(2) yes C7 H5 6_554 3.486(11) no C7 H6 6_554 3.223(11) no C7 H7 . 3.254(16) no C7 H8 . 2.017(16) no C7 H9 . 0.950 no C7 H10 . 3.254(13) no C7 H11 . 3.05(2) no C7 H12 . 2.518(19) no C7 H13 . 3.01(2) no C8 C9 . 1.415(11) yes C8 C10 . 1.457(15) yes C8 H8 . 3.234(15) no C8 H9 . 2.015(13) no C8 H10 . 2.063(12) no C8 H11 . 1.968(17) no C8 H12 . 2.023(13) no C8 H13 . 1.968(17) no C9 C10 . 2.504(13) yes C9 C11 . 3.333(12) yes C9 C12 . 3.174(11) yes C9 C13 . 3.454(12) yes C9 H5 . 3.21(1) no C9 H6 . 2.571(9) no C9 H7 . 3.249(12) no C9 H9 . 3.259(11) no C9 H10 . 0.950 no C9 H11 . 2.704(14) no C9 H12 . 3.301(13) no C9 H13 . 2.710(14) no C9 H15 . 3.082(11) no C9 H28 2_656 3.282(13) no C10 H9 . 2.60(2) no C10 H10 . 2.685(13) no C10 H11 . 0.950 no C10 H12 . 0.950 no C10 H13 . 0.950 no C10 H27 5_655 3.154(18) no C10 H28 2_656 3.258(18) no C10 H37 2_656 3.381(15) no C11 C12 . 1.503(9) yes C11 C13 . 2.53(1) yes C11 C26 3_455 3.454(16) yes C11 H3 5_656 2.28(1) no C11 H4 5_656 2.809(9) no C11 H5 . 3.27(1) no C11 H6 . 2.59(1) no C11 H10 . 3.122(12) no C11 H14 . 0.950 no C11 H15 . 0.950 no C11 H16 . 2.70(1) no C11 H31 3_455 3.272(16) no C11 H32 3_455 2.851(15) no C12 C13 . 1.38(1) yes C12 C14 . 2.37(1) yes C12 C15 . 2.71(1) yes C12 C16 . 2.31(1) yes C12 H3 5_656 3.372(9) no C12 H6 . 3.565(9) no C12 H10 . 3.182(11) no C12 H14 . 2.01(1) no C12 H15 . 2.04(1) no C12 H16 . 2.033(11) no C12 H17 . 3.23(1) no C12 H19 . 3.16(1) no C12 H32 3_455 3.136(17) no C13 C14 . 1.389(12) yes C13 C15 . 2.366(13) yes C13 C16 . 2.708(12) yes C13 H10 . 3.294(12) no C13 H11 . 3.574(16) no C13 H14 . 2.923(11) no C13 H15 . 2.646(11) no C13 H16 . 0.950 no C13 H17 . 2.030(11) no C13 H18 . 3.228(12) no C13 H32 3_455 2.89(2) no C14 C15 . 1.337(12) yes C14 C16 . 2.325(13) yes C14 H16 . 2.057(13) no C14 H17 . 0.950 no C14 H18 . 1.994(12) no C14 H19 . 3.183(13) no C15 C16 . 1.354(11) yes C15 H5 6_554 3.280(11) no C15 H7 6_554 3.289(11) no C15 H16 . 3.231(13) no C15 H17 . 1.993(12) no C15 H18 . 0.950 no C15 H19 . 2.004(12) no C16 H1 . 2.922(11) no C16 H2 2_656 3.50(1) no C16 H5 6_554 3.42(1) no C16 H17 . 3.187(13) no C16 H18 . 2.006(9) no C16 H19 . 0.950 no C17 C18 5_756 1.526(9) yes C17 C19 5_756 3.014(11) yes C17 H20 . 0.950 no C17 H21 . 0.950 no C17 H22 5_756 1.904(9) no C17 H23 5_756 2.139(9) no C17 H24 5_756 3.401(11) no C17 H25 5_756 2.62(1) no C17 H25 6_555 3.27(1) no C17 H29 6_555 3.386(9) no C17 H38 . 3.09(1) no C18 C19 . 2.42(1) yes C18 C27 . 2.440(9) yes C18 H1 4_656 3.434(9) no C18 H4 4_656 3.311(9) no C18 H20 5_756 2.204(9) no C18 H21 5_756 1.779(9) no C18 H22 . 0.950 no C18 H23 . 0.950 no C18 H24 . 2.63(1) no C18 H25 . 2.542(9) no C18 H33 . 2.858(9) no C18 H34 . 2.432(9) no C19 C20 . 1.50(1) yes C19 C21 . 2.523(13) yes C19 C25 . 2.47(1) yes C19 C27 . 2.471(9) yes C19 C28 . 3.261(9) yes C19 H21 5_756 2.610(11) no C19 H22 . 3.245(9) no C19 H23 . 2.617(9) no C19 H24 . 0.950 no C19 H25 . 0.950 no C19 H26 . 2.655(13) no C19 H29 . 2.616(11) no C19 H33 . 2.48(1) no C19 H34 . 3.230(9) no C20 C21 . 1.387(11) yes C20 C22 . 2.447(14) yes C20 C23 . 2.775(13) yes C20 C24 . 2.385(12) yes C20 C25 . 1.36(1) yes C20 C27 . 3.011(9) yes C20 C28 . 3.120(9) yes C20 H24 . 2.01(1) no C20 H25 . 2.015(11) no C20 H26 . 2.013(12) no C20 H27 . 3.303(14) no C20 H29 . 2.006(11) no C20 H33 . 2.96(1) no C20 H38 6_554 3.192(9) no C21 C22 . 1.423(15) yes C21 C23 . 2.360(17) yes C21 C24 . 2.729(14) yes C21 C25 . 2.359(13) yes C21 C27 . 3.340(12) yes C21 C28 . 3.257(11) yes C21 C29 . 3.522(12) yes C21 H24 . 2.583(13) no C21 H25 . 3.213(13) no C21 H26 . 0.950 no C21 H27 . 2.081(14) no C21 H28 . 3.230(16) no C21 H29 . 3.222(12) no C21 H30 6_554 3.55(2) no C21 H33 . 2.971(12) no C21 H38 6_554 3.504(12) no C22 C23 . 1.321(16) yes C22 C24 . 2.369(16) yes C22 C25 . 2.771(14) yes C22 H11 5_655 3.491(17) no C22 H12 5_655 3.010(16) no C22 H13 2_656 3.39(2) no C22 H26 . 2.080(17) no C22 H27 . 0.950 no C22 H28 . 1.981(16) no C22 H37 6_554 3.377(15) no C23 C24 . 1.402(14) yes C23 C25 . 2.412(12) yes C23 C26 . 2.420(19) yes C23 H10 2_656 3.457(13) no C23 H13 2_656 2.853(19) no C23 H26 . 3.221(17) no C23 H27 . 1.977(15) no C23 H28 . 0.950 no C23 H29 . 3.268(12) no C23 H30 . 2.65(2) no C23 H31 . 3.207(19) no C23 H32 . 2.633(19) no C23 H37 6_554 3.313(14) no C24 C25 . 1.387(11) yes C24 C26 . 1.414(16) yes C24 H13 2_656 3.528(18) no C24 H27 . 3.228(16) no C24 H28 . 2.035(13) no C24 H29 . 2.031(12) no C24 H30 . 1.953(18) no C24 H31 . 1.948(17) no C24 H32 . 1.944(15) no C25 C26 . 2.447(16) yes C25 H20 6_554 3.411(9) no C25 H24 . 3.20(1) no C25 H25 . 2.58(1) no C25 H26 . 3.205(13) no C25 H28 . 3.258(12) no C25 H29 . 0.950 no C25 H30 . 3.034(17) no C25 H31 . 2.477(16) no C25 H32 . 3.066(15) no C25 H38 6_554 3.40(1) no C26 H14 3_545 2.837(15) no C26 H15 3_545 3.366(16) no C26 H16 3_545 3.33(2) no C26 H28 . 2.568(19) no C26 H29 . 2.628(16) no C26 H30 . 0.950 no C26 H31 . 0.950 no C26 H32 . 0.950 no C27 C28 . 1.517(9) yes C27 C29 . 2.53(1) yes C27 H4 4_656 2.907(9) no C27 H8 3_555 3.100(11) no C27 H22 . 2.62(1) no C27 H23 . 2.627(9) no C27 H24 . 2.635(9) no C27 H25 . 3.274(9) no C27 H26 . 3.185(11) no C27 H33 . 0.950 no C27 H34 . 0.950 no C27 H35 . 2.71(1) no C28 C29 . 1.37(1) yes C28 C30 . 2.36(1) yes C28 C31 . 2.72(1) yes C28 C32 . 2.304(9) yes C28 H8 3_555 3.586(11) no C28 H26 . 3.369(11) no C28 H33 . 2.037(8) no C28 H34 . 2.035(9) no C28 H35 . 2.02(1) no C28 H36 . 3.23(1) no C28 H38 . 3.16(1) no C29 C30 . 1.379(11) yes C29 C31 . 2.376(11) yes C29 C32 . 2.702(11) yes C29 H8 3_555 3.561(12) no C29 H26 . 3.513(12) no C29 H33 . 2.65(1) no C29 H34 . 2.922(11) no C29 H35 . 0.950 no C29 H36 . 2.033(11) no C29 H37 . 3.242(11) no C30 C31 . 1.366(12) yes C30 C32 . 2.348(12) yes C30 H17 8_555 3.005(12) no C30 H35 . 2.037(12) no C30 H36 . 0.950 no C30 H37 . 2.028(11) no C30 H38 . 3.204(12) no C31 C32 . 1.37(1) yes C31 H12 2_656 3.320(16) no C31 H13 2_656 3.315(15) no C31 H17 8_555 3.043(12) no C31 H35 . 3.238(12) no C31 H36 . 2.013(12) no C31 H37 . 0.950 no C31 H38 . 2.008(11) no C32 H20 . 2.99(1) no C32 H36 . 3.209(12) no C32 H37 . 2.023(9) no C32 H38 . 0.950 no H1 H2 . 1.551 no H1 H3 . 2.327(9) no H1 H4 . 2.33(1) no H1 H5 5_656 3.55(1) no H1 H8 2_656 3.472(12) no H1 H19 . 2.35(1) no H1 H22 4_656 3.105(9) no H1 H23 4_656 2.881(9) no H1 H34 4_656 3.395(9) no H2 H3 . 2.784(9) no H2 H4 . 2.315(9) no H2 H5 5_656 2.33(1) no H2 H6 5_656 3.28(1) no H2 H8 2_656 2.60(1) no H2 H19 . 3.356(11) no H2 H19 2_656 2.90(1) no H3 H4 . 1.551 no H3 H5 5_656 3.24(1) no H3 H6 5_656 3.37(1) no H3 H14 5_656 1.985(9) no H3 H15 5_656 2.93(1) no H3 H23 4_656 2.780(9) no H4 H5 5_656 3.035(9) no H4 H6 5_656 2.887(9) no H4 H8 2_656 2.84(1) no H4 H9 2_656 3.582(15) no H4 H14 5_656 2.646(9) no H4 H15 5_656 2.984(9) no H4 H22 4_656 3.483(9) no H4 H23 4_656 2.60(1) no H4 H24 4_656 3.49(1) no H4 H33 4_656 2.425(9) no H4 H34 4_656 2.629(8) no H5 H6 . 1.551 no H5 H7 . 2.469(9) no H5 H9 6_555 3.218(12) no H5 H10 . 3.454(11) no H5 H15 . 3.38(1) no H5 H18 6_555 2.961(11) no H5 H19 6_555 3.18(1) no H6 H7 . 3.52(1) no H6 H9 6_555 2.566(11) no H6 H10 . 2.39(1) no H6 H14 . 3.310(11) no H6 H15 . 2.28(1) no H7 H8 . 2.349(12) no H7 H18 6_555 2.411(11) no H8 H9 . 2.301(15) no H8 H33 3_445 3.097(11) no H8 H34 3_445 2.430(12) no H8 H35 3_445 3.168(13) no H9 H11 . 3.26(2) no H9 H12 . 2.31(2) no H9 H13 . 3.210(19) no H9 H35 3_445 3.349(14) no H10 H11 . 2.680(13) no H10 H13 . 2.696(13) no H10 H15 . 2.620(12) no H10 H16 . 3.197(12) no H10 H27 2_656 3.440(17) no H10 H28 2_656 2.632(13) no H11 H12 . 1.551 no H11 H13 . 1.551 no H11 H16 . 3.512(17) no H11 H26 5_655 3.368(15) no H11 H27 5_655 2.899(18) no H11 H28 2_656 3.369(19) no H11 H30 2_656 3.53(2) no H12 H13 . 1.551 no H12 H27 5_655 2.570(18) no H12 H37 2_656 2.746(15) no H13 H27 2_656 3.39(2) no H13 H28 2_656 2.506(18) no H13 H30 2_656 3.04(2) no H13 H37 2_656 3.149(14) no H14 H15 . 1.551 no H14 H16 . 3.045(11) no H14 H30 3_455 3.193(16) no H14 H31 3_455 2.473(16) no H14 H32 3_455 2.452(15) no H15 H16 . 2.51(1) no H15 H30 3_455 3.526(16) no H15 H31 3_455 3.422(16) no H15 H32 3_455 2.681(15) no H16 H17 . 2.358(12) no H16 H32 3_455 2.40(2) no H17 H18 . 2.297(12) no H17 H36 8_454 3.062(12) no H17 H37 8_454 3.143(13) no H18 H19 . 2.304(11) no H20 H21 . 1.551 no H20 H22 5_756 2.317(9) no H20 H23 5_756 2.648(9) no H20 H25 5_756 3.496(11) no H20 H25 6_555 3.35(1) no H20 H29 6_555 3.046(9) no H20 H38 . 2.47(1) no H21 H22 5_756 2.486(9) no H21 H23 5_756 2.077(9) no H21 H24 5_756 2.858(11) no H21 H25 5_756 2.074(11) no H21 H25 6_555 2.99(1) no H21 H29 6_555 2.927(9) no H22 H23 . 1.551 no H22 H24 . 3.495(9) no H22 H25 . 3.410(9) no H22 H33 . 3.20(1) no H22 H34 . 2.288(9) no H23 H24 . 2.47(1) no H23 H25 . 2.827(9) no H23 H33 . 2.748(9) no H23 H34 . 2.572(8) no H24 H25 . 1.551 no H24 H26 . 2.387(13) no H24 H29 . 3.472(11) no H24 H30 6_554 3.14(2) no H24 H31 6_554 3.19(2) no H24 H33 . 2.314(9) no H24 H34 . 3.330(9) no H24 H38 6_554 3.58(1) no H25 H26 . 3.444(13) no H25 H29 . 2.43(1) no H25 H33 . 3.37(1) no H25 H38 6_554 3.36(1) no H26 H27 . 2.408(15) no H26 H30 6_554 2.88(2) no H26 H33 . 2.571(12) no H26 H35 . 3.377(12) no H27 H28 . 2.285(15) no H28 H30 . 2.63(2) no H28 H31 . 3.481(19) no H28 H32 . 2.536(18) no H28 H37 6_554 3.498(14) no H29 H30 . 3.256(16) no H29 H31 . 2.296(16) no H29 H32 . 3.280(16) no H30 H31 . 1.551 no H30 H32 . 1.551 no H31 H32 . 1.551 no H33 H34 . 1.551 no H33 H35 . 2.52(1) no H34 H35 . 3.02(1) no H35 H36 . 2.349(11) no H35 H36 4_656 3.133(12) no H36 H36 4_656 3.393(19) no H36 H37 . 2.327(12) no H37 H38 . 2.31(1) no 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_publ_flag N3 Cu1 S1 C11 -54.1(2) yes N4 Cu1 S1 C11 -66.9(2) yes S1 Cu1 N3 C5 17.7(1) yes S1 Cu1 N3 C12 120.0(2) yes S1 Cu1 N3 C24 -1.9(2) yes N4 Cu1 N3 C5 114.4(4) yes N4 Cu1 N3 C12 -143.3(4) yes N4 Cu1 N3 C24 94.8(3) yes S1 Cu1 N4 C2 152.2(3) yes S1 Cu1 N4 C6 14.6(1) yes N3 Cu1 N4 C2 80.4(4) yes N3 Cu1 N4 C6 -57.2(4) yes N1 Cu2 S2 C14 2.6(7) yes N2 Cu2 S2 C14 -0.0(7) yes S2 Cu2 N1 C1 -149.4(3) yes S2 Cu2 N1 C3 -69.0(6) yes N2 Cu2 N1 C1 11.2(1) yes N2 Cu2 N1 C3 91.6(6) yes S2 Cu2 N2 C4 -35.1(3) yes S2 Cu2 N2 C8 -85.5(3) yes N1 Cu2 N2 C4 -54.7(2) yes N1 Cu2 N2 C8 -105.1(4) yes Cu2 S2 C14 C13 -149.4(8) yes Cu2 N1 C1 C16 -171.7(2) yes C3 N1 C1 C16 75.4(2) yes Cu2 N1 C3 C4 -64.9(9) yes Cu2 N1 C3 C10 -96.5(9) yes C1 N1 C3 C4 -43.7(1) yes C1 N1 C3 C10 -75.3(1) yes Cu2 N2 C4 C3 86.6(1) yes C8 N2 C4 C3 -150.2(2) yes Cu2 N2 C8 C18 -12.7(4) yes C4 N2 C8 C18 -107.2(1) yes Cu1 N3 C5 C2 4.6(2) yes C12 N3 C5 C2 -35.7(2) yes C24 N3 C5 C2 162.5(5) yes Cu1 N3 C24 C23 46.4(2) yes C5 N3 C24 C23 42.7(2) yes C12 N3 C24 C23 38.1(2) yes Cu1 N4 C2 C5 -17.3(2) yes Cu1 N4 C2 C7 -41.1(3) yes C6 N4 C2 C5 12.0(1) yes C6 N4 C2 C7 -11.8(1) yes Cu1 N4 C6 C9 24.5(2) yes C2 N4 C6 C9 11.0(3) yes N1 C1 C16 C17 153.7(3) yes N4 C2 C5 N3 -14.1(5) yes C7 C2 C5 N3 70.9(3) yes N4 C2 C7 C15 -101.2(2) yes C5 C2 C7 C15 144.5(4) yes N1 C3 C4 N2 -1.1(8) yes C10 C3 C4 N2 91.2(2) yes N1 C3 C10 C17 49.5(1) yes C4 C3 C10 C17 -50.6(3) yes N4 C6 C9 C15 41.9(8) yes C2 C7 C15 C9 -85.6(1) yes N2 C8 C18 C20 175.2(5) yes N2 C8 C18 C22 -173.0(5) yes C6 C9 C15 C7 30.5(1) yes C3 C10 C17 C16 -105.4(6) yes C1 C16 C17 C10 41.3(9) yes C8 C18 C20 C21 48.2(2) yes C22 C18 C20 C21 25.5(2) yes C8 C18 C22 C29 2.4(2) yes C20 C18 C22 C29 149.3(5) yes C29 C19 C21 C20 -100.6(2) yes C21 C19 C29 C22 12.3(1) yes C21 C19 C29 C31 88.4(2) yes C18 C20 C21 C19 23.2(7) yes C18 C22 C29 C19 0.3(7) yes C18 C22 C29 C31 -112.0(1) yes C25 C23 C24 N3 19.9(9) yes C27 C23 C24 N3 -9.2(5) yes C24 C23 C25 C30 -110.6(2) yes C27 C23 C25 C30 30.6(8) yes C24 C23 C27 C26 -16.3(1) yes C25 C23 C27 C26 -35.4(1) yes C23 C25 C30 C28 -150.8(2) yes C23 C25 C30 C32 127.4(2) yes C28 C26 C27 C23 -82.9(2) yes C27 C26 C28 C30 158.9(3) yes C26 C28 C30 C25 -11.7(1) yes C26 C28 C30 C32 52.1(1) yes