Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name 'Caradoc-Davies, Paula L.' 'Hanton, Lyall R.' 'Hodgliss, Justin M.' 'Spicer, Mark D.' _publ_contact_author 'Hanton, Lyall R.' _publ_contact_author_email lhanton@alkali.otago.ac.nz _publ_author_address ; Department of Chemistry University of Otago PO Box 56 Dunedin New Zealand ; _publ_section_title ; Methyl group influence on the formation of CuI complexes with thio-pyridine ligands ; _journal_name_full 'Dalton Transactions' data_[Cu4(L1)2I4] #Compound 1 _database_code_CSD 176214 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H32 Cu4 I4 N4 S2' _chemical_formula_weight 1250.46 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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.351(5) _cell_length_b 10.314(5) _cell_length_c 10.441(5) _cell_angle_alpha 105.338(5) _cell_angle_beta 102.112(5) _cell_angle_gamma 102.073(5) _cell_volume 911.3(8) _cell_formula_units_Z 1 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 3680 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 26.40 _exptl_crystal_description rectangular _exptl_crystal_colour 'light green' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.278 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 588 _exptl_absorpt_coefficient_mu 5.829 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.514 _exptl_absorpt_correction_T_max 0.592 _exptl_absorpt_process_details 'SADABS (sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11726 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0203 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 26.40 _reflns_number_total 3680 _reflns_number_gt 3187 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3680 _refine_ls_number_parameters 192 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0324 _refine_ls_R_factor_gt 0.0273 _refine_ls_wR_factor_ref 0.0708 _refine_ls_wR_factor_gt 0.0694 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 C1 C 1.0088(5) 0.3863(4) 1.2715(4) 0.0344(9) Uani 1 1 d . . . C2 C 1.0728(5) 0.2749(5) 1.2629(5) 0.0476(11) Uani 1 1 d . . . H2 H 1.1756 0.2909 1.3056 0.057 Uiso 1 1 calc R . . C3 C 0.9833(6) 0.1433(5) 1.1917(5) 0.0522(12) Uani 1 1 d . . . H3 H 1.0247 0.0680 1.1841 0.063 Uiso 1 1 calc R . . C4 C 0.8283(5) 0.1203(4) 1.1294(5) 0.0433(10) Uani 1 1 d . . . H4 H 0.7651 0.0299 1.0822 0.052 Uiso 1 1 calc R . . C5 C 0.7710(4) 0.2345(4) 1.1393(4) 0.0282(8) Uani 1 1 d . . . C6 C 0.6059(4) 0.2190(4) 1.0767(4) 0.0298(8) Uani 1 1 d . . . H6A H 0.5562 0.2360 1.1498 0.036 Uiso 1 1 calc R . . H6B H 0.5572 0.1237 1.0155 0.036 Uiso 1 1 calc R . . C7 C 0.6677(4) 0.2712(4) 0.8469(4) 0.0282(8) Uani 1 1 d . . . H7A H 0.6751 0.3320 0.7904 0.034 Uiso 1 1 calc R . . H7B H 0.7700 0.2708 0.8900 0.034 Uiso 1 1 calc R . . C8 C 0.5769(4) 0.1255(4) 0.7568(4) 0.0272(8) Uani 1 1 d . . . C9 C 0.6460(5) 0.0208(4) 0.7267(4) 0.0375(9) Uani 1 1 d . . . H9 H 0.7502 0.0384 0.7644 0.045 Uiso 1 1 calc R . . C10 C 0.5584(5) -0.1121(4) 0.6391(4) 0.0443(11) Uani 1 1 d . . . H10 H 0.6025 -0.1852 0.6187 0.053 Uiso 1 1 calc R . . C11 C 0.4043(5) -0.1330(4) 0.5832(4) 0.0418(10) Uani 1 1 d . . . H11 H 0.3440 -0.2204 0.5231 0.050 Uiso 1 1 calc R . . C12 C 0.3399(5) -0.0242(4) 0.6166(4) 0.0343(9) Uani 1 1 d . . . C13 C 0.1763(5) -0.0395(5) 0.5525(5) 0.0555(13) Uani 1 1 d . . . H13A H 0.1296 -0.0070 0.6237 0.083 Uiso 1 1 calc R . . H13B H 0.1249 -0.1362 0.5015 0.083 Uiso 1 1 calc R . . H13C H 0.1694 0.0151 0.4910 0.083 Uiso 1 1 calc R . . C14 C 1.1017(5) 0.5321(5) 1.3537(5) 0.0560(13) Uani 1 1 d . . . H14A H 1.0939 0.5913 1.2969 0.084 Uiso 1 1 calc R . . H14B H 1.2063 0.5337 1.3855 0.084 Uiso 1 1 calc R . . H14C H 1.0648 0.5655 1.4318 0.084 Uiso 1 1 calc R . . N1 N 0.8613(3) 0.3667(3) 1.2079(3) 0.0271(7) Uani 1 1 d . . . N2 N 0.4241(3) 0.1033(3) 0.7047(3) 0.0262(6) Uani 1 1 d . . . S1 S 0.58042(10) 0.33909(9) 0.98004(9) 0.02490(19) Uani 1 1 d . . . Cu1 Cu 0.33751(5) 0.26379(5) 0.77776(5) 0.03207(13) Uani 1 1 d . . . Cu2 Cu 0.76565(5) 0.52310(4) 1.18387(5) 0.02905(12) Uani 1 1 d . . . I1 I 0.10799(3) 0.26305(3) 0.87876(3) 0.03471(9) Uani 1 1 d . . . I2 I 0.40978(3) 0.44687(3) 0.64871(3) 0.03398(9) Uani 1 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 C1 0.034(2) 0.035(2) 0.035(2) 0.0133(17) 0.0055(18) 0.0132(17) C2 0.038(2) 0.053(3) 0.056(3) 0.023(2) 0.003(2) 0.025(2) C3 0.055(3) 0.043(3) 0.071(3) 0.026(2) 0.016(3) 0.032(2) C4 0.057(3) 0.028(2) 0.050(3) 0.0152(19) 0.017(2) 0.017(2) C5 0.038(2) 0.0244(18) 0.0287(19) 0.0148(15) 0.0122(17) 0.0105(16) C6 0.034(2) 0.0210(17) 0.035(2) 0.0088(15) 0.0139(17) 0.0045(15) C7 0.0234(19) 0.0310(19) 0.032(2) 0.0103(16) 0.0104(16) 0.0078(15) C8 0.031(2) 0.0321(19) 0.0254(18) 0.0114(15) 0.0141(16) 0.0133(16) C9 0.037(2) 0.044(2) 0.037(2) 0.0117(19) 0.0114(18) 0.0237(19) C10 0.059(3) 0.037(2) 0.042(2) 0.0066(19) 0.017(2) 0.030(2) C11 0.061(3) 0.0211(19) 0.037(2) -0.0022(17) 0.016(2) 0.0099(19) C12 0.038(2) 0.031(2) 0.027(2) 0.0058(16) 0.0073(17) 0.0008(17) C13 0.051(3) 0.057(3) 0.047(3) 0.003(2) 0.010(2) 0.012(2) C14 0.044(3) 0.053(3) 0.066(3) 0.022(3) 0.004(2) 0.011(2) N1 0.0277(16) 0.0255(15) 0.0286(16) 0.0085(13) 0.0066(13) 0.0103(13) N2 0.0307(17) 0.0238(15) 0.0244(15) 0.0045(12) 0.0096(13) 0.0104(13) S1 0.0210(4) 0.0227(4) 0.0280(5) 0.0042(4) 0.0052(4) 0.0068(3) Cu1 0.0280(3) 0.0266(2) 0.0462(3) 0.0108(2) 0.0162(2) 0.01271(19) Cu2 0.0279(2) 0.0217(2) 0.0384(3) 0.00839(19) 0.0097(2) 0.01005(18) I1 0.02670(14) 0.02937(14) 0.05537(19) 0.01732(12) 0.02058(12) 0.00925(10) I2 0.04596(17) 0.03530(15) 0.03154(15) 0.01517(11) 0.02025(12) 0.01895(12) _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 C1 N1 1.346(5) . ? C1 C2 1.394(5) . ? C1 C14 1.487(6) . ? C2 C3 1.351(6) . ? C3 C4 1.400(6) . ? C4 C5 1.381(5) . ? C5 N1 1.354(4) . ? C5 C6 1.502(5) . ? C6 S1 1.814(4) . ? C7 C8 1.499(5) . ? C7 S1 1.813(4) . ? C8 N2 1.364(5) . ? C8 C9 1.371(5) . ? C9 C10 1.393(6) . ? C10 C11 1.384(6) . ? C11 C12 1.381(6) . ? C12 N2 1.349(5) . ? C12 C13 1.492(6) . ? N1 Cu2 2.047(3) . ? N2 Cu1 2.031(3) . ? S1 Cu2 2.4642(12) . ? S1 Cu1 2.5699(14) . ? Cu1 Cu2 2.5506(12) 2_667 ? Cu1 I1 2.5818(12) . ? Cu1 I2 2.6519(10) . ? Cu2 Cu1 2.5506(12) 2_667 ? Cu2 I1 2.5857(11) 2_667 ? Cu2 I2 2.6405(11) 2_667 ? I1 Cu2 2.5857(10) 2_667 ? I2 Cu2 2.6405(11) 2_667 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 121.8(4) . . ? N1 C1 C14 117.4(3) . . ? C2 C1 C14 120.7(4) . . ? C3 C2 C1 119.0(4) . . ? C2 C3 C4 120.0(4) . . ? C5 C4 C3 118.7(4) . . ? N1 C5 C4 121.4(4) . . ? N1 C5 C6 116.5(3) . . ? C4 C5 C6 122.1(3) . . ? C5 C6 S1 112.3(2) . . ? C8 C7 S1 111.3(2) . . ? N2 C8 C9 122.0(3) . . ? N2 C8 C7 116.9(3) . . ? C9 C8 C7 121.0(4) . . ? C8 C9 C10 119.3(4) . . ? C11 C10 C9 118.5(4) . . ? C12 C11 C10 120.1(4) . . ? N2 C12 C11 121.3(4) . . ? N2 C12 C13 116.7(4) . . ? C11 C12 C13 122.0(4) . . ? C1 N1 C5 119.0(3) . . ? C1 N1 Cu2 124.8(2) . . ? C5 N1 Cu2 115.7(2) . . ? C12 N2 C8 118.7(3) . . ? C12 N2 Cu1 124.5(3) . . ? C8 N2 Cu1 116.6(2) . . ? C7 S1 C6 98.17(17) . . ? C7 S1 Cu2 112.51(13) . . ? C6 S1 Cu2 86.39(13) . . ? C7 S1 Cu1 84.48(13) . . ? C6 S1 Cu1 117.56(12) . . ? Cu2 S1 Cu1 149.22(4) . . ? N2 Cu1 Cu2 166.27(9) . 2_667 ? N2 Cu1 S1 82.47(9) . . ? Cu2 Cu1 S1 104.12(3) 2_667 . ? N2 Cu1 I1 129.45(9) . . ? Cu2 Cu1 I1 60.50(2) 2_667 . ? S1 Cu1 I1 108.14(5) . . ? N2 Cu1 I2 106.26(9) . . ? Cu2 Cu1 I2 60.96(3) 2_667 . ? S1 Cu1 I2 100.88(4) . . ? I1 Cu1 I2 119.03(2) . . ? N1 Cu2 S1 84.79(9) . . ? N1 Cu2 Cu1 165.08(9) . 2_667 ? S1 Cu2 Cu1 106.51(4) . 2_667 ? N1 Cu2 I1 125.11(9) . 2_667 ? S1 Cu2 I1 111.83(4) . 2_667 ? Cu1 Cu2 I1 60.35(4) 2_667 2_667 ? N1 Cu2 I2 107.85(9) . 2_667 ? S1 Cu2 I2 99.29(4) . 2_667 ? Cu1 Cu2 I2 61.41(2) 2_667 2_667 ? I1 Cu2 I2 119.32(3) 2_667 2_667 ? Cu1 I1 Cu2 59.15(2) . 2_667 ? Cu2 I2 Cu1 57.62(2) 2_667 . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.313 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.127 #===END data_[Cu4(L2)2I4] #Compound 2 _database_code_CSD 176215 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 Cu4 I4 N4 S2' _chemical_formula_weight 1222.40 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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.354(5) _cell_length_b 16.245(5) _cell_length_c 10.528(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 100.080(5) _cell_angle_gamma 90.000(5) _cell_volume 1743.5(13) _cell_formula_units_Z 2 _cell_measurement_temperature 168(2) _cell_measurement_reflns_used 3508 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 26.36 _exptl_crystal_description plate _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.329 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 6.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4490 _exptl_absorpt_correction_T_max 0.5780 _exptl_absorpt_process_details 'SADABS (sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 168(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21993 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0177 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 26.36 _reflns_number_total 3508 _reflns_number_gt 2967 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0607P)^2^+5.8100P] 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 3508 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.1050 _refine_ls_wR_factor_gt 0.1016 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.000 _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 C1 C 0.3085(6) 0.1299(5) 0.1562(7) 0.0545(18) Uani 1 1 d . . . H1 H 0.3067 0.1844 0.1831 0.065 Uiso 1 1 calc R . . C2 C 0.3416(7) 0.1125(7) 0.0367(8) 0.067(2) Uani 1 1 d . . . H2 H 0.3614 0.1548 -0.0163 0.080 Uiso 1 1 calc R . . C3 C 0.3445(7) 0.0330(7) -0.0018(7) 0.070(3) Uani 1 1 d . . . H3 H 0.3662 0.0210 -0.0819 0.084 Uiso 1 1 calc R . . C4 C 0.3158(6) -0.0309(6) 0.0763(6) 0.0549(19) Uani 1 1 d . . . H4 H 0.3184 -0.0855 0.0505 0.066 Uiso 1 1 calc R . . C5 C 0.2827(5) -0.0098(4) 0.1950(5) 0.0353(12) Uani 1 1 d . . . C6 C 0.2526(6) -0.0747(4) 0.2873(6) 0.0380(13) Uani 1 1 d . . . H6A H 0.3286 -0.0821 0.3546 0.046 Uiso 1 1 calc R . . H6B H 0.2362 -0.1265 0.2414 0.046 Uiso 1 1 calc R . . C7 C -0.0182(6) -0.0517(4) 0.2196(6) 0.0371(13) Uani 1 1 d . . . H7A H -0.0987 -0.0310 0.2429 0.045 Uiso 1 1 calc R . . H7B H 0.0053 -0.0160 0.1533 0.045 Uiso 1 1 calc R . . C8 C -0.0404(5) -0.1384(3) 0.1668(5) 0.0325(11) Uani 1 1 d . . . C9 C 0.0030(6) -0.1621(4) 0.0549(6) 0.0426(14) Uani 1 1 d . . . H9 H 0.0437 -0.1245 0.0083 0.051 Uiso 1 1 calc R . . C10 C -0.0155(8) -0.2434(5) 0.0135(6) 0.0556(18) Uani 1 1 d . . . H10 H 0.0132 -0.2610 -0.0609 0.067 Uiso 1 1 calc R . . C11 C -0.0773(7) -0.2977(4) 0.0849(6) 0.0490(16) Uani 1 1 d . . . H11 H -0.0904 -0.3522 0.0586 0.059 Uiso 1 1 calc R . . C12 C -0.1191(6) -0.2709(4) 0.1946(6) 0.0393(13) Uani 1 1 d . . . C13 C -0.1865(8) -0.3278(4) 0.2735(8) 0.0599(19) Uani 1 1 d . . . H13A H -0.1394 -0.3288 0.3605 0.090 Uiso 1 1 calc R . . H13B H -0.1889 -0.3822 0.2376 0.090 Uiso 1 1 calc R . . H13C H -0.2744 -0.3088 0.2729 0.090 Uiso 1 1 calc R . . N1 N 0.2790(5) 0.0691(3) 0.2342(5) 0.0367(11) Uani 1 1 d . . . N2 N -0.0995(4) -0.1920(3) 0.2362(4) 0.0315(10) Uani 1 1 d . . . S1 S 0.11217(16) -0.04951(10) 0.36092(14) 0.0398(3) Uani 1 1 d . . . Cu1 Cu 0.20016(8) 0.08802(5) 0.39735(7) 0.0413(2) Uani 1 1 d . . . Cu2 Cu -0.15727(7) -0.15795(4) 0.39963(7) 0.03892(19) Uani 1 1 d . . . I1 I -0.35896(4) -0.06111(2) 0.38049(4) 0.03757(13) Uani 1 1 d . . . I2 I -0.05997(5) -0.22081(3) 0.61951(4) 0.05549(16) Uani 1 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 C1 0.035(3) 0.067(5) 0.061(4) 0.030(4) 0.009(3) -0.004(3) C2 0.033(3) 0.112(7) 0.056(4) 0.043(5) 0.011(3) 0.000(4) C3 0.036(4) 0.143(9) 0.035(4) 0.018(5) 0.015(3) 0.017(5) C4 0.039(3) 0.090(6) 0.035(3) -0.008(3) 0.006(3) 0.020(4) C5 0.024(2) 0.050(4) 0.032(3) -0.001(2) 0.005(2) 0.008(2) C6 0.038(3) 0.040(3) 0.034(3) -0.001(2) 0.000(2) 0.004(2) C7 0.036(3) 0.039(3) 0.039(3) 0.002(2) 0.014(2) -0.001(2) C8 0.029(3) 0.036(3) 0.031(3) -0.002(2) 0.003(2) 0.005(2) C9 0.047(3) 0.050(4) 0.033(3) 0.005(3) 0.012(3) 0.002(3) C10 0.079(5) 0.060(4) 0.031(3) -0.011(3) 0.017(3) 0.009(4) C11 0.065(4) 0.043(4) 0.037(3) -0.015(3) 0.003(3) 0.000(3) C12 0.042(3) 0.038(3) 0.036(3) -0.003(2) 0.001(2) 0.001(3) C13 0.070(5) 0.048(4) 0.061(5) -0.010(3) 0.012(4) -0.009(4) N1 0.029(2) 0.051(3) 0.031(2) 0.008(2) 0.0078(18) 0.000(2) N2 0.031(2) 0.035(2) 0.027(2) -0.0069(19) 0.0026(17) -0.0002(19) S1 0.0535(9) 0.0392(8) 0.0295(7) -0.0032(6) 0.0149(6) -0.0123(6) Cu1 0.0507(4) 0.0402(4) 0.0360(4) -0.0068(3) 0.0159(3) -0.0016(3) Cu2 0.0496(4) 0.0371(4) 0.0332(4) -0.0029(3) 0.0160(3) 0.0030(3) I1 0.0393(2) 0.0400(2) 0.0347(2) 0.00312(15) 0.01010(15) 0.00531(16) I2 0.0733(3) 0.0557(3) 0.0385(2) 0.00691(19) 0.0125(2) 0.0241(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 C1 N1 1.353(8) . ? C1 C2 1.390(11) . ? C2 C3 1.355(13) . ? C3 C4 1.388(12) . ? C4 C5 1.395(8) . ? C5 N1 1.349(8) . ? C5 C6 1.504(8) . ? C6 S1 1.810(6) . ? C7 C8 1.517(8) . ? C7 S1 1.826(6) . ? C8 N2 1.350(7) . ? C8 C9 1.387(8) . ? C9 C10 1.393(10) . ? C10 C11 1.387(10) . ? C11 C12 1.372(9) . ? C12 N2 1.360(7) . ? C12 C13 1.494(10) . ? N1 Cu1 2.050(5) . ? N2 Cu2 1.995(5) . ? S1 Cu1 2.4179(18) . ? Cu1 Cu2 2.5275(13) 3_556 ? Cu1 I2 2.5887(11) 3_556 ? Cu1 I1 2.6493(13) 3_556 ? Cu2 Cu1 2.5275(14) 3_556 ? Cu2 I2 2.5690(13) . ? Cu2 I1 2.5941(12) . ? I1 Cu1 2.6493(13) 3_556 ? I2 Cu1 2.5887(11) 3_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 121.2(8) . . ? C3 C2 C1 119.1(7) . . ? C2 C3 C4 121.1(7) . . ? C3 C4 C5 117.3(8) . . ? N1 C5 C4 122.2(6) . . ? N1 C5 C6 116.6(5) . . ? C4 C5 C6 121.2(6) . . ? C5 C6 S1 113.0(4) . . ? C8 C7 S1 111.1(4) . . ? N2 C8 C9 121.7(5) . . ? N2 C8 C7 117.0(5) . . ? C9 C8 C7 121.2(5) . . ? C8 C9 C10 118.8(6) . . ? C11 C10 C9 119.0(6) . . ? C12 C11 C10 119.8(6) . . ? N2 C12 C11 121.3(6) . . ? N2 C12 C13 117.5(5) . . ? C11 C12 C13 121.2(6) . . ? C5 N1 C1 119.0(6) . . ? C5 N1 Cu1 115.9(4) . . ? C1 N1 Cu1 124.4(5) . . ? C8 N2 C12 119.3(5) . . ? C8 N2 Cu2 121.4(4) . . ? C12 N2 Cu2 119.3(4) . . ? C6 S1 C7 100.4(3) . . ? C6 S1 Cu1 88.2(2) . . ? C7 S1 Cu1 110.6(2) . . ? N1 Cu1 S1 85.57(15) . . ? N1 Cu1 Cu2 158.53(15) . 3_556 ? S1 Cu1 Cu2 115.62(5) . 3_556 ? N1 Cu1 I2 111.60(14) . 3_556 ? S1 Cu1 I2 124.61(6) . 3_556 ? Cu2 Cu1 I2 60.27(3) 3_556 3_556 ? N1 Cu1 I1 116.00(14) . 3_556 ? S1 Cu1 I1 98.40(5) . 3_556 ? Cu2 Cu1 I1 60.09(4) 3_556 3_556 ? I2 Cu1 I1 116.87(3) 3_556 3_556 ? N2 Cu2 Cu1 167.68(14) . 3_556 ? N2 Cu2 I2 122.50(14) . . ? Cu1 Cu2 I2 61.05(4) 3_556 . ? N2 Cu2 I1 117.36(13) . . ? Cu1 Cu2 I1 62.28(3) 3_556 . ? I2 Cu2 I1 119.63(3) . . ? Cu2 I1 Cu1 57.62(3) . 3_556 ? Cu2 I2 Cu1 58.69(3) . 3_556 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 3.151 _refine_diff_density_min -1.887 _refine_diff_density_rms 0.148 #===END data_[Cu2(L3)I2] #Compound 3 _database_code_CSD 176216 _audit_creation_date 2001-11-22T10:59:44-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category ? #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety '(C24 H24 Cu4 I4 N4 S2)n' _chemical_formula_structural '(C24 H24 CU4 I4 N4 S2)n' _chemical_formula_sum '(C24 H24 Cu4 I4 N4 S2)n' _chemical_formula_weight 1194.36 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.854(5) _cell_length_b 9.670(5) _cell_length_c 11.468(5) _cell_angle_alpha 78.079(5) _cell_angle_beta 70.344(5) _cell_angle_gamma 69.319(5) _cell_volume 763.6(7) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 3165 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 27.485 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow-brown' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.951 _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.221393E-1 _diffrn_orient_matrix_ub_12 0.537035E-1 _diffrn_orient_matrix_ub_13 0.720749E-1 _diffrn_orient_matrix_ub_21 -0.721228E-1 _diffrn_orient_matrix_ub_22 -0.669192E-1 _diffrn_orient_matrix_ub_23 0.567442E-1 _diffrn_orient_matrix_ub_31 0.12043 _diffrn_orient_matrix_ub_32 -0.705646E-1 _diffrn_orient_matrix_ub_33 0.156336E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD; rotation images; thick slices' _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0425 _diffrn_reflns_number 6386 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 27.42 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _reflns_number_total 3462 _reflns_number_gt 2910 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0207P)^2^+1.5127P] 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_number_reflns 3462 _refine_ls_number_parameters 172 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0634 _refine_ls_wR_factor_gt 0.0604 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.885 _refine_diff_density_min -0.905 _refine_diff_density_rms 0.166 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 I1 I 0.53393(4) 0.17958(3) 0.66098(3) 0.01933(8) Uani 1 1 d . . . I2 I 0.97552(4) 0.15971(3) 0.81388(3) 0.01826(8) Uani 1 1 d . . . Cu1 Cu 0.79560(8) 0.01763(6) 0.75616(6) 0.02283(14) Uani 1 1 d . . . Cu2 Cu 0.31801(7) 0.05134(5) 0.85209(5) 0.01772(13) Uani 1 1 d . . . S1 S 0.71873(14) -0.13109(11) 0.96359(10) 0.0144(2) Uani 1 1 d . . . N1 N 0.9385(5) -0.1858(4) 0.6953(4) 0.0188(8) Uani 1 1 d . . . N2 N 0.4363(5) -0.1679(4) 0.8177(3) 0.0156(7) Uani 1 1 d . . . C1 C 0.9731(6) -0.2123(5) 0.5779(4) 0.0190(9) Uani 1 1 d . . . H1 H 0.9362 -0.1313 0.5193 0.023 Uiso 1 1 calc R . . C2 C 1.0608(6) -0.3534(5) 0.5390(4) 0.0220(10) Uani 1 1 d . . . H2 H 1.0817 -0.3691 0.4556 0.026 Uiso 1 1 calc R . . C3 C 1.1168(6) -0.4701(5) 0.6230(5) 0.0228(10) Uani 1 1 d . . . H3 H 1.1783 -0.5676 0.5979 0.027 Uiso 1 1 calc R . . C4 C 1.0833(6) -0.4451(5) 0.7447(4) 0.0188(9) Uani 1 1 d . . . H4 H 1.1215 -0.5246 0.804 0.023 Uiso 1 1 calc R . . C5 C 0.9925(6) -0.3008(5) 0.7775(4) 0.0164(9) Uani 1 1 d . . . C6 C 0.9541(6) -0.2634(5) 0.9076(4) 0.0197(9) Uani 1 1 d . . . H6A H 1.0516 -0.2211 0.9081 0.024 Uiso 1 1 calc R . . H6B H 0.965 -0.3558 0.965 0.024 Uiso 1 1 calc R . . C7 C 0.5654(6) -0.2470(4) 0.9954(4) 0.0160(9) Uani 1 1 d . . . H7A H 0.6202 -0.3422 1.0411 0.019 Uiso 1 1 calc R . . H7B H 0.4395 -0.1969 1.0505 0.019 Uiso 1 1 calc R . . C8 C 0.5376(6) -0.2800(4) 0.8824(4) 0.0153(9) Uani 1 1 d . . . C9 C 0.6115(6) -0.4246(4) 0.8475(4) 0.0167(9) Uani 1 1 d . . . H9 H 0.6813 -0.5022 0.8951 0.02 Uiso 1 1 calc R . . C10 C 0.5838(6) -0.4552(5) 0.7447(4) 0.0211(10) Uani 1 1 d . . . H10 H 0.633 -0.5533 0.7207 0.025 Uiso 1 1 calc R . . C11 C 0.4815(6) -0.3384(5) 0.6764(4) 0.0203(9) Uani 1 1 d . . . H11 H 0.4597 -0.3553 0.6046 0.024 Uiso 1 1 calc R . . C12 C 0.4132(6) -0.1988(5) 0.7152(4) 0.0188(9) Uani 1 1 d . . . H12 H 0.3461 -0.1194 0.6674 0.023 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 I1 0.01789(15) 0.02054(15) 0.02037(17) 0.00252(11) -0.00807(12) -0.00698(11) I2 0.01561(14) 0.01647(14) 0.02534(18) -0.00106(11) -0.00981(12) -0.00493(11) Cu1 0.0264(3) 0.0160(3) 0.0282(3) -0.0039(2) -0.0141(3) -0.0022(2) Cu2 0.0188(3) 0.0154(3) 0.0198(3) -0.0032(2) -0.0074(2) -0.0038(2) S1 0.0138(5) 0.0143(5) 0.0158(6) -0.0024(4) -0.0044(4) -0.0043(4) N1 0.0195(18) 0.0166(18) 0.022(2) -0.0013(15) -0.0072(16) -0.0067(15) N2 0.0148(17) 0.0146(17) 0.018(2) -0.0020(14) -0.0042(15) -0.0053(14) C1 0.024(2) 0.023(2) 0.010(2) -0.0002(17) -0.0056(18) -0.0078(19) C2 0.021(2) 0.026(2) 0.018(2) -0.0094(19) -0.0025(19) -0.0057(19) C3 0.020(2) 0.020(2) 0.028(3) -0.0121(19) -0.004(2) -0.0041(18) C4 0.015(2) 0.016(2) 0.024(3) -0.0005(18) -0.0052(19) -0.0044(17) C5 0.0118(19) 0.019(2) 0.020(2) -0.0030(18) -0.0056(18) -0.0056(17) C6 0.014(2) 0.021(2) 0.022(3) -0.0023(18) -0.0056(19) -0.0025(17) C7 0.018(2) 0.0125(19) 0.016(2) 0.0016(16) -0.0040(18) -0.0057(17) C8 0.0111(19) 0.017(2) 0.016(2) -0.0006(17) 0.0007(17) -0.0068(16) C9 0.016(2) 0.013(2) 0.021(2) 0.0008(17) -0.0059(18) -0.0053(17) C10 0.021(2) 0.019(2) 0.024(3) -0.0088(19) -0.001(2) -0.0083(18) C11 0.024(2) 0.027(2) 0.013(2) -0.0040(18) -0.0023(19) -0.0139(19) C12 0.018(2) 0.020(2) 0.021(2) 0.0012(18) -0.0089(19) -0.0084(18) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 I1 Cu1 2.5292(12) . ? I1 Cu2 2.6607(10) . ? I2 Cu1 2.5882(11) . ? I2 Cu2 2.6717(17) 1_655 ? Cu1 N1 2.024(4) . ? Cu1 S1 2.5150(15) . ? Cu2 N2 2.055(3) . ? Cu2 S1 2.2917(15) 2_657 ? Cu2 I2 2.6717(17) 1_455 ? S1 Cu2 2.2917(15) 2_657 ? S1 C6 1.827(4) . ? S1 C7 1.825(4) . ? C1 N1 1.341(6) . ? C1 C2 1.384(6) . ? C2 C3 1.370(6) . ? C3 C4 1.387(6) . ? C4 C5 1.390(6) . ? C5 C6 1.513(6) . ? C5 N1 1.344(5) . ? C7 C8 1.495(6) . ? C8 N2 1.347(5) . ? C8 C9 1.398(6) . ? C9 C10 1.373(6) . ? C10 C11 1.397(6) . ? C11 C12 1.374(6) . ? C12 N2 1.352(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 I1 Cu2 83.25(5) . . ? Cu1 I2 Cu2 127.63(4) . 1_655 ? N1 Cu1 S1 82.99(11) . . ? N1 Cu1 I1 116.55(11) . . ? S1 Cu1 I1 120.49(4) . . ? N1 Cu1 I2 119.32(11) . . ? S1 Cu1 I2 96.97(4) . . ? I1 Cu1 I2 114.96(4) . . ? N2 Cu2 S1 122.89(11) . 2_657 ? N2 Cu2 I1 101.65(10) . . ? S1 Cu2 I1 111.34(4) 2_657 . ? N2 Cu2 I2 109.84(10) . 1_455 ? S1 Cu2 I2 105.77(3) 2_657 1_455 ? I1 Cu2 I2 103.89(4) . 1_455 ? C7 S1 C6 101.7(2) . . ? C7 S1 Cu2 107.88(14) . 2_657 ? C6 S1 Cu2 111.42(15) . 2_657 ? C7 S1 Cu1 120.94(14) . . ? C6 S1 Cu1 86.27(15) . . ? Cu2 S1 Cu1 123.33(6) 2_657 . ? C5 C6 S1 112.5(3) . . ? C2 C3 C4 119.7(4) . . ? C3 C2 C1 118.9(4) . . ? N1 C1 C2 122.4(4) . . ? C1 N1 C5 118.5(4) . . ? C1 N1 Cu1 122.8(3) . . ? C5 N1 Cu1 118.6(3) . . ? N1 C5 C4 122.2(4) . . ? N1 C5 C6 116.1(4) . . ? C4 C5 C6 121.7(4) . . ? C9 C10 C11 118.4(4) . . ? C8 C7 S1 114.8(3) . . ? C8 N2 C12 117.8(3) . . ? C8 N2 Cu2 127.4(3) . . ? C12 N2 Cu2 114.7(3) . . ? N2 C8 C9 121.3(4) . . ? N2 C8 C7 118.3(3) . . ? C9 C8 C7 120.4(4) . . ? C12 C11 C10 118.5(4) . . ? C3 C4 C5 118.3(4) . . ? C10 C9 C8 120.4(4) . . ? N2 C12 C11 123.7(4) . . ? #===END