# Copyright The Royal Society of Chemistry, 1998 # Manuscript title: "Effects of Non-molecular Forces on Molecular Structure # in Tris(thiourea)copper(I)" data_cuth18 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H84 Cl2 Cu2 N16 O14 S8' _chemical_formula_weight 1371.61 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 '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' 'N' 'N' 0.0061 0.0033 '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 10.1764(4) _cell_length_b 11.1352(4) _cell_length_c 13.5561(4) _cell_angle_alpha 89.647(1) _cell_angle_beta 93.263(1) _cell_angle_gamma 99.868(1) _cell_volume 1510.94(9) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used N/A _cell_measurement_theta_min N/A _cell_measurement_theta_max N/A _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.507 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 1.136 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min 0.6594 _exptl_absorpt_correction_T_max 0.8047 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '2o frames in phi' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13159 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5542 _reflns_number_gt 5136 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement 'DENZO-SMN' _computing_data_reduction 'DENZO-SMN' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'RES2INS (Barbour, 1997), Ortep-3 (ORNL, 1997)' _computing_publication_material 'Ciftab (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+1.2151P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0099(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5542 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0783 _refine_ls_wR_factor_gt 0.0762 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.09220(2) 0.06834(2) 0.455978(17) 0.01503(9) Uani 1 d . . . Cl1 Cl 0.25115(5) 0.53141(5) 0.02056(4) 0.02344(13) Uani 1 d . . . S1 S 0.03881(5) 0.22396(4) 0.35775(3) 0.01442(12) Uani 1 d . . . S2 S 0.01719(5) -0.13924(4) 0.40520(3) 0.01372(12) Uani 1 d . . . S3 S 0.30879(5) 0.04628(4) 0.48735(4) 0.01521(12) Uani 1 d . . . S4 S 0.20568(5) 0.16716(4) -0.01749(4) 0.01577(12) Uani 1 d . . . N1 N 0.2067(2) 0.14409(17) 0.24055(15) 0.0221(4) Uani 1 d . . . H12 H 0.240(3) 0.135(2) 0.189(2) 0.022(6) Uiso 1 d . . . H11 H 0.222(3) 0.094(2) 0.287(2) 0.025(7) Uiso 1 d . . . N2 N 0.1083(2) 0.30058(16) 0.18014(14) 0.0166(4) Uani 1 d . . . H22 H 0.059(3) 0.347(2) 0.1853(18) 0.015(6) Uiso 1 d . . . H21 H 0.141(3) 0.297(2) 0.131(2) 0.023(7) Uiso 1 d . . . N3 N -0.0969(2) -0.24359(17) 0.23955(15) 0.0196(4) Uani 1 d . . . H32 H -0.066(3) -0.302(3) 0.259(2) 0.034(8) Uiso 1 d . . . H31 H -0.130(3) -0.241(2) 0.182(2) 0.025(7) Uiso 1 d . . . N4 N -0.1319(2) -0.04926(17) 0.26342(15) 0.0214(4) Uani 1 d . . . H42 H -0.114(3) 0.012(2) 0.295(2) 0.020(6) Uiso 1 d . . . H41 H -0.176(3) -0.051(2) 0.211(2) 0.030(7) Uiso 1 d . . . N5 N 0.53423(18) 0.20252(17) 0.51652(14) 0.0191(4) Uani 1 d . . . H52 H 0.573(3) 0.140(3) 0.509(2) 0.029(7) Uiso 1 d . . . H51 H 0.580(3) 0.263(2) 0.5306(19) 0.021(7) Uiso 1 d . . . N6 N 0.3435(2) 0.28332(17) 0.52623(15) 0.0234(4) Uani 1 d . . . H62 H 0.258(3) 0.275(3) 0.523(2) 0.033(7) Uiso 1 d . . . H61 H 0.384(3) 0.353(3) 0.548(2) 0.037(8) Uiso 1 d . . . N7 N 0.45174(19) 0.12868(17) -0.03942(13) 0.0182(4) Uani 1 d . . . H72 H 0.540(3) 0.151(2) -0.0358(19) 0.021(6) Uiso 1 d . . . H71 H 0.415(3) 0.062(2) -0.0543(19) 0.023(7) Uiso 1 d . . . N8 N 0.4361(2) 0.31757(16) 0.02047(14) 0.0193(4) Uani 1 d . . . H82 H 0.383(3) 0.370(2) 0.0265(18) 0.015(6) Uiso 1 d . . . H81 H 0.521(3) 0.339(2) 0.0148(19) 0.024(7) Uiso 1 d . . . C1 C 0.1245(2) 0.22256(17) 0.25160(14) 0.0141(4) Uani 1 d . . . C2 C -0.07753(19) -0.14377(17) 0.29517(15) 0.0146(4) Uani 1 d . . . C3 C 0.4021(2) 0.18814(17) 0.51214(14) 0.0151(4) Uani 1 d . . . C4 C 0.3767(2) 0.20723(17) -0.01212(14) 0.0142(4) Uani 1 d . . . O1A O 0.73640(14) 0.15610(13) -0.03183(10) 0.0184(3) Uani 1 d . . . O2A O 0.67116(14) 0.09127(12) 0.16177(10) 0.0161(3) Uani 1 d . . . O3A O 0.39550(14) -0.02334(12) 0.19402(10) 0.0158(3) Uani 1 d . . . C1A C 0.8312(2) 0.18381(18) 0.04935(15) 0.0186(4) Uani 1 d . . . H1A2 H 0.8954 0.2585 0.0355 0.022 Uiso 1 calc R . . H1A1 H 0.8815 0.1159 0.0607 0.022 Uiso 1 calc R . . C2A C 0.7568(2) 0.20277(17) 0.13920(15) 0.0182(4) Uani 1 d . . . H2A2 H 0.8209 0.2281 0.1959 0.022 Uiso 1 calc R . . H2A1 H 0.7030 0.2679 0.1264 0.022 Uiso 1 calc R . . C3A C 0.5995(2) 0.10424(18) 0.24747(15) 0.0183(4) Uani 1 d . . . H3A2 H 0.5489 0.1722 0.2379 0.022 Uiso 1 calc R . . H3A1 H 0.6631 0.1236 0.3055 0.022 Uiso 1 calc R . . C4A C 0.5049(2) -0.01189(19) 0.26570(15) 0.0187(4) Uani 1 d . . . H4A2 H 0.5517 -0.0824 0.2609 0.022 Uiso 1 calc R . . H4A1 H 0.4718 -0.0106 0.3329 0.022 Uiso 1 calc R . . C5A C 0.3054(2) -0.13483(18) 0.20587(15) 0.0187(4) Uani 1 d . . . H5A2 H 0.2629 -0.1344 0.2697 0.022 Uiso 1 calc R . . H5A1 H 0.3545 -0.2043 0.2058 0.022 Uiso 1 calc R . . C6A C 0.2002(2) -0.14847(18) 0.12215(15) 0.0183(4) Uani 1 d . . . H6A2 H 0.1337 -0.2231 0.1313 0.022 Uiso 1 calc R . . H6A1 H 0.1533 -0.0775 0.1206 0.022 Uiso 1 calc R . . O1B O 0.30878(15) 0.48006(12) 0.65797(11) 0.0193(3) Uani 1 d . . . O2B O 0.28283(14) 0.56328(12) 0.46339(10) 0.0168(3) Uani 1 d . . . O3B O 0.45081(15) 0.61444(12) 0.30949(11) 0.0184(3) Uani 1 d . . . C1B C 0.2416(2) 0.57868(18) 0.63349(16) 0.0213(4) Uani 1 d . . . H1B2 H 0.3057 0.6564 0.6376 0.026 Uiso 1 calc R . . H1B1 H 0.1717 0.5827 0.6806 0.026 Uiso 1 calc R . . C2B C 0.1795(2) 0.56000(18) 0.53045(16) 0.0193(4) Uani 1 d . . . H2B2 H 0.1188 0.4804 0.5255 0.023 Uiso 1 calc R . . H2B1 H 0.1266 0.6249 0.5139 0.023 Uiso 1 calc R . . C3B C 0.2314(2) 0.55054(19) 0.36281(16) 0.0204(4) Uani 1 d . . . H3B2 H 0.2051 0.6279 0.3394 0.025 Uiso 1 calc R . . H3B1 H 0.1515 0.4857 0.3574 0.025 Uiso 1 calc R . . C4B C 0.3380(2) 0.51836(19) 0.30115(16) 0.0220(4) Uani 1 d . . . H4B2 H 0.3640 0.4408 0.3244 0.026 Uiso 1 calc R . . H4B1 H 0.3042 0.5078 0.2313 0.026 Uiso 1 calc R . . C5B C 0.5435(2) 0.6100(2) 0.23484(16) 0.0224(4) Uani 1 d . . . H5B2 H 0.6072 0.6879 0.2354 0.027 Uiso 1 calc R . . H5B1 H 0.4942 0.6017 0.1695 0.027 Uiso 1 calc R . . C6B C 0.6210(2) 0.5064(2) 0.24812(16) 0.0224(5) Uani 1 d . . . H6B2 H 0.5591 0.4274 0.2444 0.027 Uiso 1 calc R . . H6B1 H 0.6846 0.5083 0.1953 0.027 Uiso 1 calc R . . O1S O 0.0129(3) 0.47473(16) -0.15232(14) 0.0134(3) Uani 1 d . . . H1S2 H 0.056(3) 0.485(3) -0.122(2) 0.024(11) Uiso 1 d . . . H1S1 H -0.027(3) 0.469(3) -0.134(2) 0.005(10) Uiso 1 d . . . 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 Cu1 0.01357(14) 0.01642(13) 0.01543(15) 0.00463(10) 0.00093(10) 0.00364(9) Cl1 0.0237(3) 0.0223(2) 0.0252(3) 0.0038(2) 0.0019(2) 0.0064(2) S1 0.0180(2) 0.0149(2) 0.0121(2) 0.00279(18) 0.00374(18) 0.00684(18) S2 0.0155(2) 0.0145(2) 0.0121(2) 0.00093(18) -0.00028(18) 0.00542(18) S3 0.0124(2) 0.0119(2) 0.0214(3) -0.00102(18) -0.00035(19) 0.00288(18) S4 0.0150(2) 0.0186(2) 0.0145(2) -0.00081(18) 0.00162(19) 0.00462(18) N1 0.0280(10) 0.0264(9) 0.0164(9) 0.0035(8) 0.0075(8) 0.0151(8) N2 0.0206(9) 0.0182(8) 0.0124(9) 0.0021(7) 0.0044(7) 0.0056(7) N3 0.0239(10) 0.0188(9) 0.0151(9) -0.0003(7) -0.0032(8) 0.0022(7) N4 0.0260(10) 0.0200(9) 0.0187(10) -0.0005(8) -0.0083(8) 0.0083(8) N5 0.0157(9) 0.0126(8) 0.0280(10) -0.0045(7) 0.0001(7) -0.0004(7) N6 0.0206(10) 0.0159(9) 0.0340(11) -0.0081(8) -0.0061(8) 0.0066(8) N7 0.0161(10) 0.0190(9) 0.0204(9) -0.0033(7) 0.0009(7) 0.0058(7) N8 0.0172(10) 0.0191(8) 0.0220(10) -0.0029(7) 0.0014(7) 0.0040(8) C1 0.0134(9) 0.0138(8) 0.0145(10) -0.0013(7) 0.0006(8) 0.0004(7) C2 0.0118(9) 0.0182(9) 0.0133(10) 0.0036(8) 0.0035(8) 0.0005(7) C3 0.0201(10) 0.0144(9) 0.0110(9) -0.0002(7) -0.0009(8) 0.0043(8) C4 0.0182(10) 0.0182(9) 0.0072(9) 0.0034(7) 0.0026(7) 0.0055(8) O1A 0.0150(7) 0.0248(7) 0.0157(7) -0.0026(6) 0.0014(6) 0.0040(6) O2A 0.0188(7) 0.0153(6) 0.0146(7) -0.0020(5) 0.0030(6) 0.0034(6) O3A 0.0178(7) 0.0157(6) 0.0143(7) 0.0015(5) 0.0008(6) 0.0041(6) C1A 0.0153(10) 0.0210(9) 0.0192(11) 0.0008(8) -0.0021(8) 0.0036(8) C2A 0.0194(10) 0.0166(9) 0.0178(10) 0.0000(8) -0.0016(8) 0.0017(8) C3A 0.0208(10) 0.0214(10) 0.0137(10) -0.0041(8) 0.0015(8) 0.0064(8) C4A 0.0218(11) 0.0245(10) 0.0110(10) 0.0007(8) 0.0016(8) 0.0068(9) C5A 0.0237(11) 0.0168(9) 0.0162(10) 0.0036(8) 0.0056(9) 0.0034(8) C6A 0.0172(10) 0.0195(9) 0.0188(10) 0.0003(8) 0.0059(8) 0.0034(8) O1B 0.0253(8) 0.0171(7) 0.0172(7) -0.0021(6) -0.0008(6) 0.0091(6) O2B 0.0141(7) 0.0188(7) 0.0168(7) -0.0013(6) -0.0006(6) 0.0013(6) O3B 0.0183(7) 0.0180(7) 0.0183(7) -0.0004(6) 0.0016(6) 0.0018(6) C1B 0.0259(11) 0.0179(9) 0.0224(11) -0.0018(8) 0.0051(9) 0.0094(8) C2B 0.0146(10) 0.0200(9) 0.0252(11) 0.0008(8) 0.0042(8) 0.0071(8) C3B 0.0179(10) 0.0209(10) 0.0202(11) 0.0026(8) -0.0039(8) -0.0014(8) C4B 0.0260(12) 0.0192(9) 0.0183(11) -0.0016(8) -0.0009(9) -0.0029(9) C5B 0.0255(11) 0.0271(10) 0.0151(10) 0.0047(9) 0.0027(9) 0.0053(9) C6B 0.0246(11) 0.0276(11) 0.0156(10) -0.0031(9) 0.0014(9) 0.0062(9) O1S 0.0116(9) 0.0153(8) 0.0141(8) 0.0024(6) 0.0010(9) 0.0052(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 S3 2.2752(5) . ? Cu1 S1 2.2985(5) . ? Cu1 S2 2.3988(5) . ? Cu1 S2 2.4417(5) 2_556 ? Cu1 Cu1 2.5526(5) 2_556 ? S1 C1 1.726(2) . ? S2 C2 1.725(2) . ? S2 Cu1 2.4417(5) 2_556 ? S3 C3 1.722(2) . ? S4 C4 1.718(2) . ? N1 C1 1.324(3) . ? N2 C1 1.319(3) . ? N3 C2 1.327(3) . ? N4 C2 1.329(3) . ? N5 C3 1.325(3) . ? N6 C3 1.322(3) . ? N7 C4 1.323(2) . ? N8 C4 1.339(3) . ? O1A C1A 1.421(2) . ? O1A C6A 1.426(2) 2_655 ? O2A C3A 1.427(2) . ? O2A C2A 1.431(2) . ? O3A C4A 1.424(3) . ? O3A C5A 1.426(2) . ? C1A C2A 1.505(3) . ? C3A C4A 1.503(3) . ? C5A C6A 1.505(3) . ? C6A O1A 1.426(2) 2_655 ? O1B C1B 1.418(2) . ? O1B C6B 1.420(3) 2_666 ? O2B C2B 1.425(2) . ? O2B C3B 1.431(2) . ? O3B C4B 1.429(3) . ? O3B C5B 1.429(2) . ? C1B C2B 1.501(3) . ? C3B C4B 1.498(3) . ? C5B C6B 1.509(3) . ? C6B O1B 1.420(3) 2_666 ? 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 S3 Cu1 S1 120.83(2) . . ? S3 Cu1 S2 94.906(18) . . ? S1 Cu1 S2 119.681(19) . . ? S3 Cu1 S2 115.621(19) . 2_556 ? S1 Cu1 S2 91.444(17) . 2_556 ? S2 Cu1 S2 116.354(14) . 2_556 ? S3 Cu1 Cu1 119.603(19) . 2_556 ? S1 Cu1 Cu1 119.303(19) . 2_556 ? S2 Cu1 Cu1 58.996(14) . 2_556 ? S2 Cu1 Cu1 57.358(14) 2_556 2_556 ? C1 S1 Cu1 107.03(7) . . ? C2 S2 Cu1 109.91(7) . . ? C2 S2 Cu1 113.09(7) . 2_556 ? Cu1 S2 Cu1 63.646(14) . 2_556 ? C3 S3 Cu1 108.29(7) . . ? N2 C1 N1 119.19(18) . . ? N2 C1 S1 119.86(15) . . ? N1 C1 S1 120.95(16) . . ? N3 C2 N4 118.3(2) . . ? N3 C2 S2 119.79(16) . . ? N4 C2 S2 121.88(16) . . ? N6 C3 N5 119.45(19) . . ? N6 C3 S3 120.80(16) . . ? N5 C3 S3 119.74(15) . . ? N7 C4 N8 118.98(19) . . ? N7 C4 S4 120.29(16) . . ? N8 C4 S4 120.73(15) . . ? C1A O1A C6A 111.68(15) . 2_655 ? C3A O2A C2A 111.22(14) . . ? C4A O3A C5A 111.16(15) . . ? O1A C1A C2A 108.12(16) . . ? O2A C2A C1A 109.11(15) . . ? O2A C3A C4A 109.90(15) . . ? O3A C4A C3A 109.07(16) . . ? O3A C5A C6A 108.91(16) . . ? O1A C6A C5A 108.56(16) 2_655 . ? C1B O1B C6B 113.13(15) . 2_666 ? C2B O2B C3B 112.12(16) . . ? C4B O3B C5B 113.26(16) . . ? O1B C1B C2B 108.83(16) . . ? O2B C2B C1B 108.83(17) . . ? O2B C3B C4B 108.49(17) . . ? O3B C4B C3B 108.56(16) . . ? O3B C5B C6B 113.34(17) . . ? O1B C6B C5B 108.11(16) 2_666 . ? 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 S3 Cu1 S1 C1 49.20(7) . . . . ? S2 Cu1 S1 C1 -67.85(7) . . . . ? S2 Cu1 S1 C1 170.45(7) 2_556 . . . ? Cu1 Cu1 S1 C1 -136.75(7) 2_556 . . . ? S3 Cu1 S2 C2 -131.59(7) . . . . ? S1 Cu1 S2 C2 -1.72(7) . . . . ? S2 Cu1 S2 C2 106.62(7) 2_556 . . . ? Cu1 Cu1 S2 C2 106.62(7) 2_556 . . . ? S3 Cu1 S2 Cu1 121.79(2) . . . 2_556 ? S1 Cu1 S2 Cu1 -108.34(2) . . . 2_556 ? S2 Cu1 S2 Cu1 0.0 2_556 . . 2_556 ? S1 Cu1 S3 C3 43.31(8) . . . . ? S2 Cu1 S3 C3 172.36(7) . . . . ? S2 Cu1 S3 C3 -65.28(7) 2_556 . . . ? Cu1 Cu1 S3 C3 -130.72(7) 2_556 . . . ? Cu1 S1 C1 N2 177.64(15) . . . . ? Cu1 S1 C1 N1 -2.40(19) . . . . ? Cu1 S2 C2 N3 160.68(14) . . . . ? Cu1 S2 C2 N3 -130.35(15) 2_556 . . . ? Cu1 S2 C2 N4 -18.89(19) . . . . ? Cu1 S2 C2 N4 50.08(19) 2_556 . . . ? Cu1 S3 C3 N6 10.76(19) . . . . ? Cu1 S3 C3 N5 -168.76(15) . . . . ? C6A O1A C1A C2A 174.29(15) 2_655 . . . ? C3A O2A C2A C1A 179.24(16) . . . . ? O1A C1A C2A O2A 63.6(2) . . . . ? C2A O2A C3A C4A 176.71(16) . . . . ? C5A O3A C4A C3A 177.68(15) . . . . ? O2A C3A C4A O3A -73.3(2) . . . . ? C4A O3A C5A C6A -174.02(15) . . . . ? O3A C5A C6A O1A 62.95(19) . . . 2_655 ? C6B O1B C1B C2B 175.86(17) 2_666 . . . ? C3B O2B C2B C1B -177.85(16) . . . . ? O1B C1B C2B O2B -63.7(2) . . . . ? C2B O2B C3B C4B -163.62(16) . . . . ? C5B O3B C4B C3B -164.33(17) . . . . ? O2B C3B C4B O3B -60.5(2) . . . . ? C4B O3B C5B C6B -71.4(2) . . . . ? O3B C5B C6B O1B -58.8(2) . . . 2_666 ? _refine_diff_density_max 0.503 _refine_diff_density_min -0.720 _refine_diff_density_rms 0.070