data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Dan Li' _publ_contact_author_address ; Shantou City Guangdong Province China 515063 ; _publ_contact_author_email dli@stu.edu.cn loop_ _publ_author_name 'Dan Li' 'Mian Li' 'Rong Peng' data_complexA _database_code_depnum_ccdc_archive 'CCDC 761517' #TrackingRef '- complexesAB.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H21 Cu3 N6 S4.50' _chemical_formula_sum 'C27 H21 Cu3 N6 S4.50' _chemical_formula_weight 764.39 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.8233(11) _cell_length_b 9.5733(7) _cell_length_c 38.988(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.762(2) _cell_angle_gamma 90.00 _cell_volume 5864.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 19917 _cell_measurement_theta_min 1.05 _cell_measurement_theta_max 27.94 _exptl_crystal_description Triangle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.731 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3072 _exptl_absorpt_coefficient_mu 2.506 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6341 _exptl_absorpt_correction_T_max 0.8441 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19917 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 27.94 _reflns_number_total 7028 _reflns_number_gt 4477 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0601P)^2^+7.9697P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7028 _refine_ls_number_parameters 366 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1514 _refine_ls_wR_factor_gt 0.1296 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 Cu2 Cu 0.38855(4) 0.20435(6) 0.115706(19) 0.0539(2) Uani 1 1 d . . . Cu1 Cu 0.58956(4) -0.19026(6) 0.130768(17) 0.04875(19) Uani 1 1 d . . . Cu3 Cu 0.23538(4) 0.70349(6) -0.236229(17) 0.0526(2) Uani 1 1 d . . . S5 S 0.27993(8) 0.76851(12) -0.06312(3) 0.0415(3) Uani 1 1 d . . . S3 S 0.56099(9) 0.70992(15) 0.03072(4) 0.0596(4) Uani 1 1 d . . . S4 S 0.33808(10) 1.04714(15) 0.04294(3) 0.0579(4) Uani 1 1 d . . . S2 S 0.43737(9) -0.74780(15) 0.20125(4) 0.0579(4) Uani 1 1 d . . . S1 S 0.5000 -1.2345(3) 0.2500 0.1155(12) Uani 1 2 d S . . N8 N 0.4423(2) 0.3660(4) 0.08955(11) 0.0439(10) Uani 1 1 d . . . N9 N 0.2380(2) 0.7263(4) -0.18052(10) 0.0428(9) Uani 1 1 d . . . C3 C 0.5131(3) -0.0384(5) 0.12532(11) 0.0440(10) Uani 0.50 1 d P . . C5 C 0.2483(3) 0.8933(5) -0.24918(11) 0.0485(11) Uani 0.50 1 d P . . N3 N 0.5131(3) -0.0384(5) 0.12532(11) 0.0440(10) Uani 0.50 1 d P . . N5 N 0.2483(3) 0.8933(5) -0.24918(11) 0.0485(11) Uani 0.50 1 d P . . N7 N 0.5404(2) -0.3535(4) 0.15637(11) 0.0453(10) Uani 1 1 d . . . C4 C 0.4666(3) 0.0550(5) 0.12245(11) 0.0420(10) Uani 0.50 1 d P . . N4 N 0.4666(3) 0.0550(5) 0.12245(11) 0.0420(10) Uani 0.50 1 d P . . C24 C 0.3572(3) 0.9466(5) -0.01638(11) 0.0387(10) Uani 1 1 d . . . C30 C 0.2294(3) 0.6365(5) -0.12379(12) 0.0404(11) Uani 1 1 d . . . H30 H 0.2134 0.5635 -0.1102 0.049 Uiso 1 1 calc R . . C26 C 0.2663(3) 0.7567(4) -0.10835(11) 0.0323(9) Uani 1 1 d . . . C18 C 0.5613(3) 0.4980(5) 0.07566(13) 0.0438(11) Uani 1 1 d . . . H18 H 0.6196 0.5140 0.0796 0.053 Uiso 1 1 calc R . . C17 C 0.5110(3) 0.5800(5) 0.05248(12) 0.0421(11) Uani 1 1 d . . . C11 C 0.4254(3) -0.4993(5) 0.16853(14) 0.0515(13) Uani 1 1 d . . . H11 H 0.3669 -0.5130 0.1668 0.062 Uiso 1 1 calc R . . C27 C 0.2890(3) 0.8611(5) -0.13046(12) 0.0393(11) Uani 1 1 d . . . H27 H 0.3141 0.9432 -0.1215 0.047 Uiso 1 1 calc R . . C23 C 0.3103(3) 1.0387(5) -0.00076(13) 0.0501(13) Uani 1 1 d . . . H23 H 0.2672 1.0924 -0.0125 0.060 Uiso 1 1 calc R . . C6 C 0.2425(3) 0.5106(6) -0.24634(11) 0.0547(12) Uani 0.50 1 d P . . N6 N 0.2425(3) 0.5106(6) -0.24634(11) 0.0547(12) Uani 0.50 1 d P . . C25 C 0.3470(3) 0.9226(5) -0.05440(12) 0.0437(11) Uani 1 1 d . . . H25A H 0.4021 0.9075 -0.0623 0.052 Uiso 1 1 calc R . . H25B H 0.3206 1.0032 -0.0663 0.052 Uiso 1 1 calc R . . C20 C 0.4800(3) 0.7714(5) -0.00279(13) 0.0505(13) Uani 1 1 d . . . H20A H 0.5083 0.8107 -0.0213 0.061 Uiso 1 1 calc R . . H20B H 0.4474 0.6914 -0.0121 0.061 Uiso 1 1 calc R . . C2 C 0.7020(3) -0.2326(4) 0.12259(13) 0.0494(11) Uani 0.50 1 d P . . N2 N 0.7020(3) -0.2326(4) 0.12259(13) 0.0494(11) Uani 0.50 1 d P . . C8 C 0.5113(3) -0.9804(5) 0.23269(12) 0.0454(12) Uani 1 1 d . . . C19 C 0.5254(3) 0.3926(5) 0.09299(13) 0.0440(11) Uani 1 1 d . . . H19 H 0.5610 0.3368 0.1079 0.053 Uiso 1 1 calc R . . C12 C 0.4580(3) -0.3829(5) 0.15424(15) 0.0533(13) Uani 1 1 d . . . H12 H 0.4200 -0.3209 0.1423 0.064 Uiso 1 1 calc R . . C16 C 0.4233(3) 0.5537(5) 0.04911(15) 0.0569(14) Uani 1 1 d . . . H16 H 0.3860 0.6074 0.0343 0.068 Uiso 1 1 calc R . . C10 C 0.4803(3) -0.5956(5) 0.18547(12) 0.0418(11) Uani 1 1 d . . . C21 C 0.4190(3) 0.8783(5) 0.00795(12) 0.0420(11) Uani 1 1 d . . . C28 C 0.2742(3) 0.8421(5) -0.16538(12) 0.0410(11) Uani 1 1 d . . . H28 H 0.2900 0.9132 -0.1796 0.049 Uiso 1 1 calc R . . C9 C 0.5313(3) -0.8532(5) 0.21286(14) 0.0523(13) Uani 1 1 d . . . H9A H 0.5548 -0.8813 0.1921 0.063 Uiso 1 1 calc R . . H9B H 0.5738 -0.7979 0.2267 0.063 Uiso 1 1 calc R . . C15 C 0.3936(3) 0.4480(6) 0.06792(15) 0.0583(15) Uani 1 1 d . . . H15 H 0.3352 0.4322 0.0654 0.070 Uiso 1 1 calc R . . C13 C 0.5930(3) -0.4434(5) 0.17337(15) 0.0567(14) Uani 1 1 d . . . H13 H 0.6510 -0.4248 0.1753 0.068 Uiso 1 1 calc R . . C14 C 0.5664(3) -0.5632(6) 0.18829(15) 0.0588(15) Uani 1 1 d . . . H14 H 0.6060 -0.6225 0.2003 0.071 Uiso 1 1 calc R . . C29 C 0.2169(3) 0.6267(5) -0.15896(13) 0.0471(12) Uani 1 1 d . . . H29 H 0.1921 0.5454 -0.1686 0.057 Uiso 1 1 calc R . . C22 C 0.4145(3) 0.9243(5) 0.04051(13) 0.0508(13) Uani 1 1 d . . . H22 H 0.4498 0.8919 0.0596 0.061 Uiso 1 1 calc R . . C7 C 0.5180(5) -1.1121(6) 0.22067(15) 0.077(2) Uani 1 1 d . . . H7 H 0.5312 -1.1328 0.1986 0.092 Uiso 1 1 calc R . . C1 C 0.7721(3) -0.2555(4) 0.11934(13) 0.0491(11) Uani 0.50 1 d P . . N1 N 0.7721(3) -0.2555(4) 0.11934(13) 0.0491(11) Uani 0.50 1 d P . . 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 Cu2 0.0473(4) 0.0384(4) 0.0759(5) 0.0019(3) 0.0069(3) 0.0014(3) Cu1 0.0497(4) 0.0402(4) 0.0564(4) 0.0049(3) 0.0061(3) 0.0045(3) Cu3 0.0682(4) 0.0343(3) 0.0525(4) -0.0028(3) -0.0048(3) 0.0007(3) S5 0.0475(7) 0.0397(7) 0.0372(6) -0.0002(5) 0.0049(5) -0.0081(5) S3 0.0518(8) 0.0590(9) 0.0669(9) 0.0195(7) 0.0025(7) -0.0064(7) S4 0.0791(10) 0.0540(8) 0.0428(8) -0.0087(6) 0.0165(7) -0.0057(7) S2 0.0498(8) 0.0475(8) 0.0761(10) 0.0138(7) 0.0063(7) -0.0009(6) S1 0.228(4) 0.0363(13) 0.088(2) 0.000 0.043(2) 0.000 N8 0.036(2) 0.035(2) 0.061(3) 0.0037(19) 0.0082(19) 0.0050(17) N9 0.052(2) 0.037(2) 0.038(2) -0.0039(17) 0.0004(18) -0.0021(18) C3 0.042(2) 0.045(3) 0.046(3) 0.005(2) 0.005(2) -0.004(2) C5 0.077(3) 0.028(2) 0.038(2) 0.0001(18) -0.005(2) 0.001(2) N3 0.042(2) 0.045(3) 0.046(3) 0.005(2) 0.005(2) -0.004(2) N5 0.077(3) 0.028(2) 0.038(2) 0.0001(18) -0.005(2) 0.001(2) N7 0.040(2) 0.040(2) 0.056(3) 0.0037(19) 0.0074(19) 0.0082(18) C4 0.041(2) 0.040(2) 0.047(3) 0.0008(19) 0.009(2) 0.003(2) N4 0.041(2) 0.040(2) 0.047(3) 0.0008(19) 0.009(2) 0.003(2) C24 0.051(3) 0.032(2) 0.034(2) -0.0016(19) 0.005(2) -0.007(2) C30 0.046(3) 0.036(3) 0.038(3) 0.002(2) 0.000(2) -0.006(2) C26 0.029(2) 0.031(2) 0.035(2) -0.0029(18) -0.0024(18) 0.0010(18) C18 0.036(2) 0.045(3) 0.051(3) 0.003(2) 0.006(2) 0.002(2) C17 0.041(3) 0.036(3) 0.048(3) -0.001(2) 0.005(2) -0.001(2) C11 0.032(3) 0.048(3) 0.072(4) 0.003(3) 0.001(2) 0.002(2) C27 0.045(3) 0.029(2) 0.043(3) -0.0030(19) -0.001(2) -0.005(2) C23 0.053(3) 0.047(3) 0.048(3) 0.007(2) -0.004(2) -0.005(2) C6 0.067(3) 0.054(3) 0.040(3) 0.000(2) -0.005(2) -0.004(2) N6 0.067(3) 0.054(3) 0.040(3) 0.000(2) -0.005(2) -0.004(2) C25 0.050(3) 0.042(3) 0.037(3) -0.001(2) 0.000(2) -0.011(2) C20 0.062(3) 0.046(3) 0.042(3) 0.006(2) 0.001(2) -0.004(2) C2 0.042(3) 0.033(2) 0.072(3) 0.008(2) 0.006(2) 0.004(2) N2 0.042(3) 0.033(2) 0.072(3) 0.008(2) 0.006(2) 0.004(2) C8 0.060(3) 0.034(3) 0.042(3) 0.001(2) 0.007(2) 0.004(2) C19 0.040(3) 0.039(3) 0.051(3) -0.001(2) -0.003(2) 0.010(2) C12 0.042(3) 0.045(3) 0.072(4) 0.011(3) 0.006(3) 0.012(2) C16 0.047(3) 0.047(3) 0.074(4) 0.020(3) -0.005(3) 0.008(2) C10 0.045(3) 0.038(3) 0.042(3) 0.003(2) 0.006(2) 0.002(2) C21 0.052(3) 0.037(3) 0.037(3) 0.004(2) 0.005(2) -0.008(2) C28 0.046(3) 0.033(2) 0.045(3) 0.001(2) 0.009(2) -0.001(2) C9 0.058(3) 0.044(3) 0.056(3) 0.007(2) 0.014(3) 0.005(2) C15 0.036(3) 0.055(3) 0.082(4) 0.017(3) -0.001(3) 0.000(2) C13 0.037(3) 0.053(3) 0.079(4) 0.023(3) 0.002(3) 0.004(2) C14 0.045(3) 0.054(3) 0.076(4) 0.023(3) -0.001(3) 0.007(3) C29 0.056(3) 0.028(2) 0.056(3) -0.006(2) 0.001(2) -0.007(2) C22 0.065(3) 0.052(3) 0.035(3) 0.003(2) 0.002(2) -0.007(3) C7 0.137(6) 0.046(3) 0.052(4) -0.007(3) 0.026(4) 0.006(4) C1 0.051(3) 0.027(2) 0.068(3) 0.001(2) 0.005(2) 0.004(2) N1 0.051(3) 0.027(2) 0.068(3) 0.001(2) 0.005(2) 0.004(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 Cu2 C4 1.887(4) . ? Cu2 N1 1.904(5) 3_455 ? Cu2 C1 1.904(5) 3_455 ? Cu2 N8 2.089(4) . ? Cu1 C3 1.887(5) . ? Cu1 C2 1.888(5) . ? Cu1 N7 2.056(4) . ? Cu3 C6 1.894(5) . ? Cu3 C5 1.903(5) . ? Cu3 N9 2.178(4) . ? S5 C26 1.755(4) . ? S5 C25 1.826(4) . ? S3 C17 1.747(5) . ? S3 C20 1.817(5) . ? S4 C22 1.698(6) . ? S4 C23 1.710(5) . ? S2 C10 1.750(5) . ? S2 C9 1.809(5) . ? S1 C7 1.685(6) . ? S1 C7 1.685(6) 2_655 ? N8 C15 1.330(6) . ? N8 C19 1.330(6) . ? N9 C29 1.339(6) . ? N9 C28 1.352(6) . ? C3 C4 1.155(6) . ? C5 N6 1.149(6) 4_554 ? C5 C6 1.149(6) 4_554 ? N7 C13 1.321(6) . ? N7 C12 1.326(6) . ? C24 C23 1.344(7) . ? C24 C21 1.438(6) . ? C24 C25 1.490(6) . ? C30 C29 1.365(6) . ? C30 C26 1.395(6) . ? C30 H30 0.9300 . ? C26 C27 1.394(6) . ? C18 C19 1.375(7) . ? C18 C17 1.378(6) . ? C18 H18 0.9300 . ? C17 C16 1.401(7) . ? C11 C12 1.373(7) . ? C11 C10 1.381(6) . ? C11 H11 0.9300 . ? C27 C28 1.366(6) . ? C27 H27 0.9300 . ? C23 H23 0.9300 . ? C6 N5 1.149(6) 4_544 ? C6 C5 1.149(6) 4_544 ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C20 C21 1.499(7) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C2 C1 1.152(6) . ? C8 C7 1.354(7) . ? C8 C8 1.437(9) 2_655 ? C8 C9 1.496(7) . ? C19 H19 0.9300 . ? C12 H12 0.9300 . ? C16 C15 1.366(7) . ? C16 H16 0.9300 . ? C10 C14 1.389(7) . ? C21 C22 1.353(7) . ? C28 H28 0.9300 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C15 H15 0.9300 . ? C13 C14 1.374(7) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C29 H29 0.9300 . ? C22 H22 0.9300 . ? C7 H7 0.9300 . ? C1 Cu2 1.904(5) 3_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 C4 Cu2 N1 139.96(18) . 3_455 ? C4 Cu2 C1 139.96(18) . 3_455 ? N1 Cu2 C1 0.0(3) 3_455 3_455 ? C4 Cu2 N8 109.41(16) . . ? N1 Cu2 N8 109.87(17) 3_455 . ? C1 Cu2 N8 109.87(17) 3_455 . ? C3 Cu1 C2 138.63(18) . . ? C3 Cu1 N7 111.45(16) . . ? C2 Cu1 N7 109.71(17) . . ? C6 Cu3 C5 149.8(2) . . ? C6 Cu3 N9 108.09(17) . . ? C5 Cu3 N9 100.31(17) . . ? C26 S5 C25 103.8(2) . . ? C17 S3 C20 105.0(2) . . ? C22 S4 C23 90.7(3) . . ? C10 S2 C9 102.2(2) . . ? C7 S1 C7 91.9(4) . 2_655 ? C15 N8 C19 116.3(4) . . ? C15 N8 Cu2 120.5(3) . . ? C19 N8 Cu2 123.1(3) . . ? C29 N9 C28 115.7(4) . . ? C29 N9 Cu3 125.3(3) . . ? C28 N9 Cu3 118.4(3) . . ? C4 C3 Cu1 179.1(4) . . ? N6 C5 C6 0.0(7) 4_554 4_554 ? N6 C5 Cu3 173.4(4) 4_554 . ? C6 C5 Cu3 173.4(4) 4_554 . ? C13 N7 C12 116.7(4) . . ? C13 N7 Cu1 119.1(3) . . ? C12 N7 Cu1 123.8(3) . . ? C3 C4 Cu2 177.3(4) . . ? C23 C24 C21 111.6(4) . . ? C23 C24 C25 123.5(4) . . ? C21 C24 C25 124.9(4) . . ? C29 C30 C26 119.6(4) . . ? C29 C30 H30 120.2 . . ? C26 C30 H30 120.2 . . ? C27 C26 C30 116.7(4) . . ? C27 C26 S5 124.4(3) . . ? C30 C26 S5 118.8(3) . . ? C19 C18 C17 120.0(4) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C17 C16 116.7(4) . . ? C18 C17 S3 117.6(4) . . ? C16 C17 S3 125.7(4) . . ? C12 C11 C10 119.4(5) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C28 C27 C26 119.6(4) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C24 C23 S4 113.1(4) . . ? C24 C23 H23 123.5 . . ? S4 C23 H23 123.5 . . ? N5 C6 C5 0.0(6) 4_544 4_544 ? N5 C6 Cu3 175.2(5) 4_544 . ? C5 C6 Cu3 175.2(5) 4_544 . ? C24 C25 S5 107.6(3) . . ? C24 C25 H25A 110.2 . . ? S5 C25 H25A 110.2 . . ? C24 C25 H25B 110.2 . . ? S5 C25 H25B 110.2 . . ? H25A C25 H25B 108.5 . . ? C21 C20 S3 116.3(4) . . ? C21 C20 H20A 108.2 . . ? S3 C20 H20A 108.2 . . ? C21 C20 H20B 108.2 . . ? S3 C20 H20B 108.2 . . ? H20A C20 H20B 107.4 . . ? C1 C2 Cu1 176.3(5) . . ? C7 C8 C8 111.3(3) . 2_655 ? C7 C8 C9 123.3(5) . . ? C8 C8 C9 125.2(3) 2_655 . ? N8 C19 C18 123.5(4) . . ? N8 C19 H19 118.2 . . ? C18 C19 H19 118.2 . . ? N7 C12 C11 124.1(5) . . ? N7 C12 H12 117.9 . . ? C11 C12 H12 117.9 . . ? C15 C16 C17 118.9(5) . . ? C15 C16 H16 120.6 . . ? C17 C16 H16 120.6 . . ? C11 C10 C14 116.4(4) . . ? C11 C10 S2 118.4(4) . . ? C14 C10 S2 125.2(4) . . ? C22 C21 C24 111.3(5) . . ? C22 C21 C20 126.2(5) . . ? C24 C21 C20 122.4(4) . . ? N9 C28 C27 124.0(4) . . ? N9 C28 H28 118.0 . . ? C27 C28 H28 118.0 . . ? C8 C9 S2 111.5(4) . . ? C8 C9 H9A 109.3 . . ? S2 C9 H9A 109.3 . . ? C8 C9 H9B 109.3 . . ? S2 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? N8 C15 C16 124.5(5) . . ? N8 C15 H15 117.7 . . ? C16 C15 H15 117.7 . . ? N7 C13 C14 123.4(5) . . ? N7 C13 H13 118.3 . . ? C14 C13 H13 118.3 . . ? C13 C14 C10 120.0(5) . . ? C13 C14 H14 120.0 . . ? C10 C14 H14 120.0 . . ? N9 C29 C30 124.3(4) . . ? N9 C29 H29 117.8 . . ? C30 C29 H29 117.8 . . ? C21 C22 S4 113.2(4) . . ? C21 C22 H22 123.4 . . ? S4 C22 H22 123.4 . . ? C8 C7 S1 112.7(4) . . ? C8 C7 H7 123.6 . . ? S1 C7 H7 123.6 . . ? C2 C1 Cu2 177.9(5) . 3_545 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Cu2 N8 C15 147.8(4) . . . . ? N1 Cu2 N8 C15 -24.3(5) 3_455 . . . ? C1 Cu2 N8 C15 -24.3(5) 3_455 . . . ? C4 Cu2 N8 C19 -31.5(4) . . . . ? N1 Cu2 N8 C19 156.4(4) 3_455 . . . ? C1 Cu2 N8 C19 156.4(4) 3_455 . . . ? C6 Cu3 N9 C29 -22.4(4) . . . . ? C5 Cu3 N9 C29 167.9(4) . . . . ? C6 Cu3 N9 C28 148.2(4) . . . . ? C5 Cu3 N9 C28 -21.4(4) . . . . ? C2 Cu1 C3 C4 -102(32) . . . . ? N7 Cu1 C3 C4 72(32) . . . . ? C6 Cu3 C5 N6 -152(4) . . . 4_554 ? N9 Cu3 C5 N6 8(4) . . . 4_554 ? C6 Cu3 C5 C6 -152(4) . . . 4_554 ? N9 Cu3 C5 C6 8(4) . . . 4_554 ? C3 Cu1 N7 C13 -155.3(4) . . . . ? C2 Cu1 N7 C13 20.5(5) . . . . ? C3 Cu1 N7 C12 31.6(5) . . . . ? C2 Cu1 N7 C12 -152.6(4) . . . . ? Cu1 C3 C4 Cu2 -167(100) . . . . ? N1 Cu2 C4 C3 83(9) 3_455 . . . ? C1 Cu2 C4 C3 83(9) 3_455 . . . ? N8 Cu2 C4 C3 -86(9) . . . . ? C29 C30 C26 C27 -0.4(6) . . . . ? C29 C30 C26 S5 178.8(4) . . . . ? C25 S5 C26 C27 -11.3(4) . . . . ? C25 S5 C26 C30 169.6(4) . . . . ? C19 C18 C17 C16 2.8(7) . . . . ? C19 C18 C17 S3 -178.8(4) . . . . ? C20 S3 C17 C18 169.3(4) . . . . ? C20 S3 C17 C16 -12.4(5) . . . . ? C30 C26 C27 C28 0.3(6) . . . . ? S5 C26 C27 C28 -178.8(3) . . . . ? C21 C24 C23 S4 0.0(5) . . . . ? C25 C24 C23 S4 -178.3(3) . . . . ? C22 S4 C23 C24 0.0(4) . . . . ? C5 Cu3 C6 N5 107(6) . . . 4_544 ? N9 Cu3 C6 N5 -53(6) . . . 4_544 ? C5 Cu3 C6 C5 107(6) . . . 4_544 ? N9 Cu3 C6 C5 -53(6) . . . 4_544 ? C23 C24 C25 S5 -97.8(5) . . . . ? C21 C24 C25 S5 84.0(5) . . . . ? C26 S5 C25 C24 176.2(3) . . . . ? C17 S3 C20 C21 82.9(4) . . . . ? C3 Cu1 C2 C1 87(7) . . . . ? N7 Cu1 C2 C1 -87(7) . . . . ? C15 N8 C19 C18 0.1(7) . . . . ? Cu2 N8 C19 C18 179.4(4) . . . . ? C17 C18 C19 N8 -2.1(8) . . . . ? C13 N7 C12 C11 0.1(8) . . . . ? Cu1 N7 C12 C11 173.4(4) . . . . ? C10 C11 C12 N7 -2.0(9) . . . . ? C18 C17 C16 C15 -1.7(8) . . . . ? S3 C17 C16 C15 180.0(5) . . . . ? C12 C11 C10 C14 3.1(8) . . . . ? C12 C11 C10 S2 -176.4(4) . . . . ? C9 S2 C10 C11 169.0(4) . . . . ? C9 S2 C10 C14 -10.4(5) . . . . ? C23 C24 C21 C22 -0.1(6) . . . . ? C25 C24 C21 C22 178.2(4) . . . . ? C23 C24 C21 C20 -179.5(4) . . . . ? C25 C24 C21 C20 -1.2(7) . . . . ? S3 C20 C21 C22 -5.7(7) . . . . ? S3 C20 C21 C24 173.6(3) . . . . ? C29 N9 C28 C27 -0.3(7) . . . . ? Cu3 N9 C28 C27 -171.9(4) . . . . ? C26 C27 C28 N9 0.1(7) . . . . ? C7 C8 C9 S2 114.9(6) . . . . ? C8 C8 C9 S2 -69.6(8) 2_655 . . . ? C10 S2 C9 C8 170.3(4) . . . . ? C19 N8 C15 C16 1.0(8) . . . . ? Cu2 N8 C15 C16 -178.3(5) . . . . ? C17 C16 C15 N8 -0.2(9) . . . . ? C12 N7 C13 C14 0.4(8) . . . . ? Cu1 N7 C13 C14 -173.2(5) . . . . ? N7 C13 C14 C10 0.9(9) . . . . ? C11 C10 C14 C13 -2.6(8) . . . . ? S2 C10 C14 C13 176.8(5) . . . . ? C28 N9 C29 C30 0.3(7) . . . . ? Cu3 N9 C29 C30 171.1(4) . . . . ? C26 C30 C29 N9 0.1(8) . . . . ? C24 C21 C22 S4 0.1(5) . . . . ? C20 C21 C22 S4 179.5(4) . . . . ? C23 S4 C22 C21 -0.1(4) . . . . ? C8 C8 C7 S1 -1.2(8) 2_655 . . . ? C9 C8 C7 S1 174.9(4) . . . . ? C7 S1 C7 C8 0.5(3) 2_655 . . . ? Cu1 C2 C1 Cu2 41(17) . . . 3_545 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.94 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.821 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.103 data_complexB _database_code_depnum_ccdc_archive 'CCDC 761518' #TrackingRef '- complexesAB.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H14 Cu2 N4 S3' _chemical_formula_sum 'C18 H14 Cu2 N4 S3' _chemical_formula_weight 509.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.8291(10) _cell_length_b 12.2410(9) _cell_length_c 24.3326(18) _cell_angle_alpha 90.00 _cell_angle_beta 104.604(2) _cell_angle_gamma 90.00 _cell_volume 3986.0(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 13481 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 27.93 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048 _exptl_absorpt_coefficient_mu 2.459 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7568 _exptl_absorpt_correction_T_max 0.8467 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13481 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_sigmaI/netI 0.0483 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.93 _reflns_number_total 4739 _reflns_number_gt 3342 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0451P)^2^+2.3264P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4739 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1079 _refine_ls_wR_factor_gt 0.0969 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 C2 C -0.0661(2) 0.5427(3) 0.30874(14) 0.0473(7) Uani 0.50 1 d P . . N2 N -0.0661(2) 0.5427(3) 0.30874(14) 0.0473(7) Uani 0.50 1 d P . . Cu1 Cu -0.00285(3) 0.40377(4) 0.306571(19) 0.05243(15) Uani 1 1 d . . . Cu2 Cu 0.31203(3) 0.25076(3) 0.284143(17) 0.04699(14) Uani 1 1 d . . . S1 S 0.43628(7) 0.49534(10) 0.07046(4) 0.0653(3) Uani 1 1 d . . . S3 S 0.22791(9) 0.38103(9) -0.05509(5) 0.0701(3) Uani 1 1 d . . . S2 S 0.07777(10) 0.64706(10) 0.03360(5) 0.0771(3) Uani 1 1 d . . . C4 C 0.1993(2) 0.3177(3) 0.29946(12) 0.0457(7) Uani 0.50 1 d P . . N4 N 0.1993(2) 0.3177(3) 0.29946(12) 0.0457(7) Uani 0.50 1 d P . . C16 C 0.2998(2) 0.3163(3) -0.09495(13) 0.0471(8) Uani 1 1 d . . . C3 C 0.1230(3) 0.3502(3) 0.30150(13) 0.0568(8) Uani 0.50 1 d P . . C1 C -0.1118(2) 0.6210(3) 0.30257(14) 0.0557(8) Uani 0.50 1 d P . . N3 N 0.1230(3) 0.3502(3) 0.30150(13) 0.0568(8) Uani 0.50 1 d P . . N1 N -0.1118(2) 0.6210(3) 0.30257(14) 0.0557(8) Uani 0.50 1 d P . . C15 C 0.2549(3) 0.5247(3) -0.05878(15) 0.0544(9) Uani 1 1 d . . . H15A H 0.3265 0.5371 -0.0495 0.065 Uiso 1 1 calc R . . H15B H 0.2256 0.5530 -0.0965 0.065 Uiso 1 1 calc R . . N5 N 0.35896(19) 0.3392(2) 0.22330(11) 0.0459(7) Uani 1 1 d . . . C7 C 0.4070(2) 0.4427(3) 0.13141(13) 0.0465(8) Uani 1 1 d . . . N6 N 0.4090(2) 0.1939(2) -0.15590(11) 0.0455(7) Uani 1 1 d . . . C5 C 0.4065(2) 0.2862(3) 0.18932(14) 0.0492(8) Uani 1 1 d . . . H5 H 0.4238 0.2134 0.1972 0.059 Uiso 1 1 calc R . . C14 C 0.2089(3) 0.5791(3) -0.01551(14) 0.0492(8) Uani 1 1 d . . . C18 C 0.3683(2) 0.1484(3) -0.11718(14) 0.0469(8) Uani 1 1 d . . . H18 H 0.3761 0.0735 -0.1112 0.056 Uiso 1 1 calc R . . C19 C 0.3930(3) 0.3016(3) -0.16457(15) 0.0527(9) Uani 1 1 d . . . H19 H 0.4203 0.3355 -0.1914 0.063 Uiso 1 1 calc R . . C9 C 0.3380(3) 0.4440(3) 0.21161(14) 0.0526(9) Uani 1 1 d . . . H9 H 0.3055 0.4822 0.2347 0.063 Uiso 1 1 calc R . . C8 C 0.3615(3) 0.4995(3) 0.16745(14) 0.0539(9) Uani 1 1 d . . . H8 H 0.3471 0.5735 0.1619 0.065 Uiso 1 1 calc R . . C6 C 0.4305(2) 0.3344(3) 0.14374(14) 0.0498(8) Uani 1 1 d . . . H6 H 0.4626 0.2942 0.1211 0.060 Uiso 1 1 calc R . . C20 C 0.3388(3) 0.3646(3) -0.13625(14) 0.0532(9) Uani 1 1 d . . . H20 H 0.3285 0.4385 -0.1447 0.064 Uiso 1 1 calc R . . C17 C 0.3159(3) 0.2048(3) -0.08580(13) 0.0488(8) Uani 1 1 d . . . H17 H 0.2911 0.1690 -0.0585 0.059 Uiso 1 1 calc R . . C13 C 0.1093(3) 0.5878(3) -0.02272(16) 0.0623(10) Uani 1 1 d . . . H13 H 0.0627 0.5640 -0.0551 0.075 Uiso 1 1 calc R . . C12 C 0.1994(3) 0.6621(3) 0.06757(16) 0.0673(11) Uani 1 1 d . . . H12 H 0.2210 0.6944 0.1032 0.081 Uiso 1 1 calc R . . C11 C 0.2629(3) 0.6224(3) 0.03777(14) 0.0523(9) Uani 1 1 d . . . C10 C 0.3750(3) 0.6269(3) 0.05849(16) 0.0688(12) Uani 1 1 d . . . H10A H 0.3922 0.6679 0.0937 0.083 Uiso 1 1 calc R . . H10B H 0.4011 0.6668 0.0309 0.083 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 C2 0.0474(16) 0.0336(16) 0.068(2) 0.0030(15) 0.0285(15) 0.0088(14) N2 0.0474(16) 0.0336(16) 0.068(2) 0.0030(15) 0.0285(15) 0.0088(14) Cu1 0.0472(2) 0.0529(3) 0.0632(3) 0.0053(2) 0.0250(2) 0.0145(2) Cu2 0.0436(2) 0.0484(3) 0.0523(3) 0.0041(2) 0.01835(19) 0.01101(19) S1 0.0610(6) 0.0836(8) 0.0536(5) 0.0126(5) 0.0189(4) -0.0117(5) S3 0.0984(8) 0.0525(6) 0.0761(7) -0.0142(5) 0.0532(6) -0.0100(6) S2 0.0975(9) 0.0644(7) 0.0807(7) 0.0103(6) 0.0437(7) 0.0204(6) C4 0.0403(15) 0.059(2) 0.0430(16) 0.0085(14) 0.0199(13) 0.0219(15) N4 0.0403(15) 0.059(2) 0.0430(16) 0.0085(14) 0.0199(13) 0.0219(15) C16 0.0528(19) 0.048(2) 0.0419(17) -0.0080(16) 0.0144(15) -0.0072(17) C3 0.068(2) 0.053(2) 0.0506(18) 0.0020(16) 0.0168(16) 0.0046(18) C1 0.0525(19) 0.057(2) 0.066(2) 0.0051(17) 0.0308(17) -0.0046(17) N3 0.068(2) 0.053(2) 0.0506(18) 0.0020(16) 0.0168(16) 0.0046(18) N1 0.0525(19) 0.057(2) 0.066(2) 0.0051(17) 0.0308(17) -0.0046(17) C15 0.075(2) 0.043(2) 0.0451(19) 0.0022(16) 0.0160(18) 0.0027(18) N5 0.0415(14) 0.0507(18) 0.0471(15) 0.0072(13) 0.0139(12) 0.0108(13) C7 0.0420(17) 0.055(2) 0.0398(17) 0.0059(16) 0.0052(14) -0.0092(16) N6 0.0467(15) 0.0461(17) 0.0460(15) -0.0062(13) 0.0161(12) -0.0088(13) C5 0.0440(18) 0.050(2) 0.055(2) 0.0033(17) 0.0153(16) 0.0109(16) C14 0.068(2) 0.0405(19) 0.0395(17) 0.0042(15) 0.0146(16) 0.0042(17) C18 0.0473(18) 0.044(2) 0.0491(19) 0.0026(16) 0.0114(15) -0.0046(16) C19 0.065(2) 0.047(2) 0.051(2) -0.0024(17) 0.0246(17) -0.0117(19) C9 0.059(2) 0.052(2) 0.0461(19) -0.0015(17) 0.0127(16) 0.0107(18) C8 0.073(2) 0.043(2) 0.0435(19) 0.0028(16) 0.0110(17) -0.0008(18) C6 0.0412(17) 0.063(2) 0.0481(19) 0.0008(18) 0.0161(15) 0.0063(17) C20 0.071(2) 0.040(2) 0.050(2) -0.0022(16) 0.0193(18) -0.0064(18) C17 0.056(2) 0.053(2) 0.0393(17) 0.0001(16) 0.0149(15) -0.0037(18) C13 0.073(3) 0.056(2) 0.055(2) 0.0042(19) 0.0093(19) 0.009(2) C12 0.118(4) 0.042(2) 0.046(2) 0.0029(17) 0.029(2) -0.001(2) C11 0.080(3) 0.0373(19) 0.0399(18) 0.0074(15) 0.0166(18) -0.0081(18) C10 0.093(3) 0.058(3) 0.052(2) 0.0100(19) 0.012(2) -0.029(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 C2 C1 1.137(4) . ? C2 Cu1 1.920(3) . ? Cu1 C3 1.892(4) . ? Cu1 N6 2.076(3) 8_456 ? Cu1 Cu1 2.7739(9) 2 ? Cu2 C4 1.880(3) . ? Cu2 N1 1.896(4) 3_545 ? Cu2 C1 1.896(4) 3_545 ? Cu2 N5 2.067(3) . ? S1 C7 1.756(3) . ? S1 C10 1.810(4) . ? S3 C16 1.745(3) . ? S3 C15 1.805(4) . ? S2 C12 1.687(5) . ? S2 C13 1.702(4) . ? C4 C3 1.141(4) . ? C16 C20 1.387(5) . ? C16 C17 1.392(5) . ? C1 Cu2 1.896(4) 3_455 ? C15 C14 1.515(5) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N5 C9 1.329(4) . ? N5 C5 1.346(4) . ? C7 C6 1.380(5) . ? C7 C8 1.388(5) . ? N6 C18 1.335(4) . ? N6 C19 1.344(5) . ? N6 Cu1 2.076(3) 8 ? C5 C6 1.369(5) . ? C5 H5 0.9300 . ? C14 C13 1.347(5) . ? C14 C11 1.425(5) . ? C18 C17 1.366(5) . ? C18 H18 0.9300 . ? C19 C20 1.376(5) . ? C19 H19 0.9300 . ? C9 C8 1.377(5) . ? C9 H9 0.9300 . ? C8 H8 0.9300 . ? C6 H6 0.9300 . ? C20 H20 0.9300 . ? C17 H17 0.9300 . ? C13 H13 0.9300 . ? C12 C11 1.362(5) . ? C12 H12 0.9300 . ? C11 C10 1.505(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? 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 C1 C2 Cu1 170.2(3) . . ? C3 Cu1 C2 137.89(14) . . ? C3 Cu1 N6 118.72(13) . 8_456 ? C2 Cu1 N6 100.13(11) . 8_456 ? C3 Cu1 Cu1 71.26(10) . 2 ? C2 Cu1 Cu1 98.89(10) . 2 ? N6 Cu1 Cu1 127.11(8) 8_456 2 ? C4 Cu2 N1 139.21(13) . 3_545 ? C4 Cu2 C1 139.21(13) . 3_545 ? N1 Cu2 C1 0.0(2) 3_545 3_545 ? C4 Cu2 N5 109.85(12) . . ? N1 Cu2 N5 110.64(12) 3_545 . ? C1 Cu2 N5 110.64(12) 3_545 . ? C7 S1 C10 105.32(19) . . ? C16 S3 C15 105.13(17) . . ? C12 S2 C13 90.8(2) . . ? C3 C4 Cu2 169.5(3) . . ? C20 C16 C17 117.3(3) . . ? C20 C16 S3 126.1(3) . . ? C17 C16 S3 116.6(3) . . ? C4 C3 Cu1 178.8(3) . . ? C2 C1 Cu2 174.0(3) . 3_455 ? C14 C15 S3 105.4(2) . . ? C14 C15 H15A 110.7 . . ? S3 C15 H15A 110.7 . . ? C14 C15 H15B 110.7 . . ? S3 C15 H15B 110.7 . . ? H15A C15 H15B 108.8 . . ? C9 N5 C5 116.6(3) . . ? C9 N5 Cu2 124.6(2) . . ? C5 N5 Cu2 118.5(2) . . ? C6 C7 C8 117.6(3) . . ? C6 C7 S1 116.4(3) . . ? C8 C7 S1 126.0(3) . . ? C18 N6 C19 116.0(3) . . ? C18 N6 Cu1 118.0(2) . 8 ? C19 N6 Cu1 126.0(2) . 8 ? N5 C5 C6 123.1(3) . . ? N5 C5 H5 118.5 . . ? C6 C5 H5 118.5 . . ? C13 C14 C11 111.9(3) . . ? C13 C14 C15 122.6(3) . . ? C11 C14 C15 125.4(3) . . ? N6 C18 C17 124.1(3) . . ? N6 C18 H18 117.9 . . ? C17 C18 H18 117.9 . . ? N6 C19 C20 124.1(3) . . ? N6 C19 H19 118.0 . . ? C20 C19 H19 118.0 . . ? N5 C9 C8 124.1(3) . . ? N5 C9 H9 117.9 . . ? C8 C9 H9 117.9 . . ? C9 C8 C7 118.6(3) . . ? C9 C8 H8 120.7 . . ? C7 C8 H8 120.7 . . ? C5 C6 C7 119.9(3) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C19 C20 C16 118.9(3) . . ? C19 C20 H20 120.5 . . ? C16 C20 H20 120.5 . . ? C18 C17 C16 119.5(3) . . ? C18 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C14 C13 S2 113.0(3) . . ? C14 C13 H13 123.5 . . ? S2 C13 H13 123.5 . . ? C11 C12 S2 113.4(3) . . ? C11 C12 H12 123.3 . . ? S2 C12 H12 123.3 . . ? C12 C11 C14 110.9(4) . . ? C12 C11 C10 123.8(4) . . ? C14 C11 C10 125.3(3) . . ? C11 C10 S1 115.0(3) . . ? C11 C10 H10A 108.5 . . ? S1 C10 H10A 108.5 . . ? C11 C10 H10B 108.5 . . ? S1 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 Cu1 C3 111.7(17) . . . . ? C1 C2 Cu1 N6 -90.6(17) . . . 8_456 ? C1 C2 Cu1 Cu1 39.8(17) . . . 2 ? N1 Cu2 C4 C3 -91.0(17) 3_545 . . . ? C1 Cu2 C4 C3 -91.0(17) 3_545 . . . ? N5 Cu2 C4 C3 81.8(17) . . . . ? C15 S3 C16 C20 -20.9(4) . . . . ? C15 S3 C16 C17 161.8(3) . . . . ? Cu2 C4 C3 Cu1 140(15) . . . . ? C2 Cu1 C3 C4 98(16) . . . . ? N6 Cu1 C3 C4 -57(16) 8_456 . . . ? Cu1 Cu1 C3 C4 -180(100) 2 . . . ? Cu1 C2 C1 Cu2 -37(4) . . . 3_455 ? C16 S3 C15 C14 -169.5(2) . . . . ? C4 Cu2 N5 C9 22.0(3) . . . . ? N1 Cu2 N5 C9 -163.0(3) 3_545 . . . ? C1 Cu2 N5 C9 -163.0(3) 3_545 . . . ? C4 Cu2 N5 C5 -151.7(2) . . . . ? N1 Cu2 N5 C5 23.3(3) 3_545 . . . ? C1 Cu2 N5 C5 23.3(3) 3_545 . . . ? C10 S1 C7 C6 169.0(3) . . . . ? C10 S1 C7 C8 -10.1(4) . . . . ? C9 N5 C5 C6 -1.9(5) . . . . ? Cu2 N5 C5 C6 172.4(3) . . . . ? S3 C15 C14 C13 -70.1(4) . . . . ? S3 C15 C14 C11 107.1(3) . . . . ? C19 N6 C18 C17 -2.2(5) . . . . ? Cu1 N6 C18 C17 174.3(3) 8 . . . ? C18 N6 C19 C20 0.2(5) . . . . ? Cu1 N6 C19 C20 -176.0(3) 8 . . . ? C5 N5 C9 C8 0.3(5) . . . . ? Cu2 N5 C9 C8 -173.6(3) . . . . ? N5 C9 C8 C7 2.2(6) . . . . ? C6 C7 C8 C9 -3.1(5) . . . . ? S1 C7 C8 C9 176.0(3) . . . . ? N5 C5 C6 C7 0.9(5) . . . . ? C8 C7 C6 C5 1.7(5) . . . . ? S1 C7 C6 C5 -177.5(3) . . . . ? N6 C19 C20 C16 1.8(6) . . . . ? C17 C16 C20 C19 -1.8(5) . . . . ? S3 C16 C20 C19 -179.0(3) . . . . ? N6 C18 C17 C16 2.1(5) . . . . ? C20 C16 C17 C18 0.0(5) . . . . ? S3 C16 C17 C18 177.5(3) . . . . ? C11 C14 C13 S2 -0.2(4) . . . . ? C15 C14 C13 S2 177.3(3) . . . . ? C12 S2 C13 C14 0.6(3) . . . . ? C13 S2 C12 C11 -0.8(3) . . . . ? S2 C12 C11 C14 0.8(4) . . . . ? S2 C12 C11 C10 179.4(3) . . . . ? C13 C14 C11 C12 -0.3(4) . . . . ? C15 C14 C11 C12 -177.8(3) . . . . ? C13 C14 C11 C10 -178.9(3) . . . . ? C15 C14 C11 C10 3.6(5) . . . . ? C12 C11 C10 S1 116.5(4) . . . . ? C14 C11 C10 S1 -65.1(4) . . . . ? C7 S1 C10 C11 -71.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.93 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.515 _refine_diff_density_min -0.324 _refine_diff_density_rms 0.073