# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Dan Li' _publ_contact_author_email DLI@STU.EDU.CN _publ_section_title ; An unprecedented 2-D CuSCN coordination network containing both regular and irregular [Cu3(SCN)3] rings supported by tridentate N-donor ligand ; loop_ _publ_author_name 'Dan Li.' 'Mian Li.' 'Shi-Hong Lin.' 'Seik Weng Ng.' 'Rong Peng.' ; Shun-Ze Zhan ; # Attachment 'Hbppz.CIF' data_a _database_code_depnum_ccdc_archive 'CCDC 736108' #TrackingRef 'Hbppz.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H10 N4' _chemical_formula_sum 'C13 H10 N4' _chemical_formula_weight 222.25 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc 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' _cell_length_a 18.395(3) _cell_length_b 5.3096(9) _cell_length_c 11.993(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.004(3) _cell_angle_gamma 90.00 _cell_volume 1107.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 555 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 21.8 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 464 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_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 '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 2744 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 25.00 _reflns_number_total 979 _reflns_number_gt 892 _reflns_threshold_expression I>\2s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0685P)^2^] 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_abs_structure_details 'Friedel pairs were merged' _refine_ls_abs_structure_Flack 0 _refine_ls_number_reflns 979 _refine_ls_number_parameters 154 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0520 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1110 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 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 N1 N 0.4999(2) 0.4167(8) 0.5000(3) 0.0636(11) Uani 1 1 d . . . N2 N 0.32595(17) 0.9236(6) 0.6355(3) 0.0400(8) Uani 1 1 d . . . N3 N 0.27696(17) 1.1120(6) 0.5875(2) 0.0389(8) Uani 1 1 d . . . H3 H 0.2486 1.1849 0.6224 0.047 Uiso 1 1 d R . . N4 N 0.20248(19) 1.6428(6) 0.2371(3) 0.0437(8) Uani 1 1 d . . . C1 C 0.4502(3) 0.6036(9) 0.4916(4) 0.0558(12) Uani 1 1 d . . . H1 H 0.4387 0.7055 0.4250 0.067 Uiso 1 1 calc R . . C2 C 0.5163(3) 0.2763(9) 0.5954(4) 0.0572(12) Uani 1 1 d . . . H2 H 0.5508 0.1438 0.6034 0.069 Uiso 1 1 calc R . . C3 C 0.4851(2) 0.3155(8) 0.6841(4) 0.0539(12) Uani 1 1 d . . . H3A H 0.4984 0.2113 0.7501 0.065 Uiso 1 1 calc R . . C4 C 0.4344(3) 0.5091(8) 0.6740(4) 0.0503(10) Uani 1 1 d . . . H4 H 0.4135 0.5405 0.7335 0.060 Uiso 1 1 calc R . . C5 C 0.4144(2) 0.6587(7) 0.5733(3) 0.0384(9) Uani 1 1 d . . . C6 C 0.3577(2) 0.8625(7) 0.5534(3) 0.0357(9) Uani 1 1 d . . . C7 C 0.3292(2) 1.0170(7) 0.4538(3) 0.0348(9) Uani 1 1 d . . . H7 H 0.3427 1.0126 0.3856 0.042 Uiso 1 1 calc R . . C8 C 0.2770(2) 1.1764(7) 0.4775(3) 0.0352(8) Uani 1 1 d . . . C9 C 0.2301(2) 1.3788(7) 0.4077(3) 0.0336(8) Uani 1 1 d . . . C10 C 0.1741(2) 1.5022(8) 0.4407(3) 0.0489(11) Uani 1 1 d . . . H10 H 0.1644 1.4557 0.5093 0.059 Uiso 1 1 calc R . . C11 C 0.1328(3) 1.6951(9) 0.3712(4) 0.0535(12) Uani 1 1 d . . . H11 H 0.0948 1.7800 0.3918 0.064 Uiso 1 1 calc R . . C12 C 0.1491(3) 1.7586(8) 0.2707(3) 0.0490(11) Uani 1 1 d . . . H12 H 0.1215 1.8889 0.2241 0.059 Uiso 1 1 calc R . . C13 C 0.2408(2) 1.4555(7) 0.3040(3) 0.0397(9) Uani 1 1 d . . . H13 H 0.2772 1.3705 0.2796 0.048 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 N1 0.069(2) 0.069(3) 0.060(2) -0.001(2) 0.031(2) 0.021(2) N2 0.053(2) 0.0397(18) 0.0319(16) 0.0024(14) 0.0202(15) 0.0020(17) N3 0.054(2) 0.0394(19) 0.0320(17) -0.0018(14) 0.0259(15) 0.0031(16) N4 0.053(2) 0.049(2) 0.0328(16) 0.0040(15) 0.0194(15) 0.0014(17) C1 0.065(3) 0.067(3) 0.045(2) 0.001(2) 0.030(2) 0.010(3) C2 0.052(3) 0.050(3) 0.068(3) -0.006(2) 0.016(2) 0.008(2) C3 0.051(3) 0.051(3) 0.056(3) 0.009(2) 0.013(2) 0.006(2) C4 0.052(2) 0.061(3) 0.044(2) -0.001(2) 0.0239(19) 0.002(2) C5 0.041(2) 0.042(2) 0.0329(19) -0.0050(17) 0.0127(16) -0.0080(17) C6 0.041(2) 0.036(2) 0.033(2) -0.0012(17) 0.0161(16) 0.0008(18) C7 0.048(2) 0.038(2) 0.0232(17) -0.0030(15) 0.0184(16) -0.0047(18) C8 0.046(2) 0.037(2) 0.0272(17) -0.0008(16) 0.0187(15) -0.0028(17) C9 0.038(2) 0.037(2) 0.0285(17) -0.0051(15) 0.0141(15) -0.0043(16) C10 0.054(2) 0.065(3) 0.036(2) 0.008(2) 0.0264(18) 0.009(2) C11 0.051(2) 0.067(3) 0.050(3) 0.003(2) 0.028(2) 0.019(2) C12 0.057(3) 0.055(3) 0.035(2) 0.0079(19) 0.0140(19) 0.013(2) C13 0.049(2) 0.041(2) 0.036(2) -0.0040(17) 0.0226(18) -0.0007(19) 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 N1 C2 1.315(6) . ? N1 C1 1.331(6) . ? N2 C6 1.339(4) . ? N2 N3 1.344(4) . ? N3 C8 1.364(4) . ? N4 C12 1.327(5) . ? N4 C13 1.328(5) . ? C1 C5 1.378(5) . ? C2 C3 1.380(7) . ? C3 C4 1.367(6) . ? C4 C5 1.391(6) . ? C5 C6 1.468(5) . ? C6 C7 1.403(5) . ? C7 C8 1.376(5) . ? C8 C9 1.459(5) . ? C9 C13 1.382(5) . ? C9 C10 1.382(5) . ? C10 C11 1.382(6) . ? C11 C12 1.375(6) . ? 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 C2 N1 C1 116.5(4) . . ? C6 N2 N3 104.9(3) . . ? N2 N3 C8 112.9(3) . . ? C12 N4 C13 117.6(3) . . ? N1 C1 C5 125.4(4) . . ? N1 C2 C3 123.4(4) . . ? C4 C3 C2 119.2(4) . . ? C3 C4 C5 119.1(4) . . ? C1 C5 C4 116.4(4) . . ? C1 C5 C6 121.3(3) . . ? C4 C5 C6 122.3(4) . . ? N2 C6 C7 110.7(3) . . ? N2 C6 C5 121.1(3) . . ? C7 C6 C5 128.2(3) . . ? C8 C7 C6 106.1(3) . . ? N3 C8 C7 105.4(3) . . ? N3 C8 C9 123.6(3) . . ? C7 C8 C9 131.0(3) . . ? C13 C9 C10 117.1(4) . . ? C13 C9 C8 120.1(3) . . ? C10 C9 C8 122.8(3) . . ? C11 C10 C9 119.5(4) . . ? C12 C11 C10 118.4(4) . . ? N4 C12 C11 123.2(4) . . ? N4 C13 C9 124.1(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N3 H3 N4 0.86 2.05 2.897(4) 168 2_585 yes _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.185 _refine_diff_density_min -0.146 _refine_diff_density_rms 0.035 # Attachment 'complex.CIF' data_cu _database_code_depnum_ccdc_archive 'CCDC 736109' #TrackingRef 'complex.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cu3 (C N S)3 (C13 H10 N4)' _chemical_formula_sum 'C16 H10 Cu3 N7 S3' _chemical_formula_weight 587.11 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 Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 5.7798(6) _cell_length_b 8.7059(9) _cell_length_c 10.3704(11) _cell_angle_alpha 83.700(2) _cell_angle_beta 84.555(2) _cell_angle_gamma 76.231(2) _cell_volume 502.49(9) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1285 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 26.6 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.940 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 290 _exptl_absorpt_coefficient_mu 3.475 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.523 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _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 '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 2653 _diffrn_reflns_av_R_equivalents 0.0107 _diffrn_reflns_av_sigmaI/netI 0.0289 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2128 _reflns_number_gt 2075 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0626P)^2^+0.0846P] 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_abs_structure_details 'Flack parameter from 339 Fridel pairs' _refine_ls_abs_structure_Flack -0.01(2) _refine_ls_number_reflns 2128 _refine_ls_number_parameters 262 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0348 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_ref 0.0879 _refine_ls_wR_factor_gt 0.0873 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 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 Cu1 Cu 0.50048(13) 0.49971(10) 0.49974(8) 0.0383(2) Uani 1 1 d . . . Cu2 Cu 0.71502(13) 0.64825(9) 0.83352(8) 0.0447(3) Uani 1 1 d . . . Cu3 Cu 0.79897(14) 0.76127(10) 0.15660(9) 0.0501(3) Uani 1 1 d . . . S1 S 0.5448(3) 0.47661(19) 0.72162(15) 0.0344(4) Uani 1 1 d . . . S2 S 0.6262(3) 0.5893(2) 1.05426(17) 0.0412(4) Uani 1 1 d . . . S3 S 0.7031(3) 0.68565(19) 0.38875(15) 0.0349(4) Uani 1 1 d . . . N1 N 0.5573(11) -0.1294(7) 0.7544(6) 0.0411(14) Uani 1 1 d . . . N2 N 0.6773(12) 0.2892(6) 0.4271(6) 0.0430(15) Uani 1 1 d . . . N3 N 0.8404(11) 0.3013(6) 0.3274(6) 0.0415(15) Uani 1 1 d . . . H3 H 0.8470 0.3884 0.2809 0.050 Uiso 1 1 d R . . N4 N 1.5682(11) -0.0230(7) 0.1383(6) 0.0399(14) Uani 1 1 d . . . N5 N 0.0569(12) 0.5859(9) 0.7981(6) 0.0522(17) Uani 1 1 d . . . N6 N 0.1374(11) 0.7087(8) 1.1145(6) 0.0450(15) Uani 1 1 d . . . N7 N 1.1719(11) 0.5739(8) 0.4609(7) 0.0491(16) Uani 1 1 d . . . C1 C 0.6763(13) -0.0643(7) 0.6550(7) 0.0373(15) Uani 1 1 d . . . H1 H 0.8333 -0.1157 0.6333 0.045 Uiso 1 1 calc R . . C2 C 0.3301(15) -0.0541(9) 0.7820(8) 0.0493(19) Uani 1 1 d . . . H2 H 0.2427 -0.0976 0.8503 0.059 Uiso 1 1 calc R . . C3 C 0.2215(15) 0.0830(9) 0.7149(9) 0.054(2) Uani 1 1 d . . . H3A H 0.0641 0.1317 0.7385 0.065 Uiso 1 1 calc R . . C4 C 0.3428(13) 0.1495(8) 0.6128(8) 0.0436(17) Uani 1 1 d . . . H4 H 0.2687 0.2419 0.5650 0.052 Uiso 1 1 calc R . . C5 C 0.5790(12) 0.0758(7) 0.5821(6) 0.0320(14) Uani 1 1 d . . . C6 C 0.7269(13) 0.1353(8) 0.4717(7) 0.0380(16) Uani 1 1 d . . . C7 C 0.9238(13) 0.0536(7) 0.4012(7) 0.0349(15) Uani 1 1 d . . . H7 H 0.9945 -0.0541 0.4142 0.042 Uiso 1 1 calc R . . C8 C 0.9955(13) 0.1605(7) 0.3086(7) 0.0363(15) Uani 1 1 d . . . C9 C 1.1968(12) 0.1432(7) 0.2106(6) 0.0340(15) Uani 1 1 d . . . C10 C 1.2197(18) 0.2534(10) 0.1057(9) 0.069(3) Uani 1 1 d . . . H10 H 1.1011 0.3455 0.0918 0.082 Uiso 1 1 calc R . . C11 C 1.421(2) 0.2231(11) 0.0232(10) 0.077(3) Uani 1 1 d . . . H11 H 1.4452 0.2982 -0.0447 0.092 Uiso 1 1 calc R . . C12 C 1.5867(15) 0.0845(9) 0.0396(8) 0.0495(19) Uani 1 1 d . . . H12 H 1.7177 0.0642 -0.0205 0.059 Uiso 1 1 calc R . . C13 C 1.3775(14) 0.0087(8) 0.2213(7) 0.0443(18) Uani 1 1 d . . . H13 H 1.3653 -0.0655 0.2918 0.053 Uiso 1 1 calc R . . C14 C 0.2573(13) 0.5425(8) 0.7662(6) 0.0382(16) Uani 1 1 d . . . C15 C 0.3373(12) 0.6617(8) 1.0884(7) 0.0363(15) Uani 1 1 d . . . C16 C 0.9780(12) 0.6189(7) 0.4327(6) 0.0337(14) 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 Cu1 0.0282(4) 0.0450(5) 0.0375(4) -0.0032(3) 0.0023(3) -0.0020(3) Cu2 0.0320(5) 0.0518(5) 0.0460(5) 0.0062(4) 0.0058(4) -0.0091(4) Cu3 0.0262(5) 0.0598(6) 0.0551(6) 0.0019(4) 0.0048(4) 0.0022(4) S1 0.0280(8) 0.0455(9) 0.0278(8) -0.0036(7) 0.0023(6) -0.0067(7) S2 0.0257(8) 0.0631(11) 0.0291(9) -0.0052(7) 0.0020(6) 0.0000(8) S3 0.0295(9) 0.0379(8) 0.0337(9) 0.0061(6) -0.0017(7) -0.0051(7) N1 0.040(4) 0.039(3) 0.043(3) -0.002(2) 0.006(3) -0.013(3) N2 0.053(4) 0.028(3) 0.040(3) 0.003(2) 0.012(3) -0.001(3) N3 0.054(4) 0.025(3) 0.039(3) -0.001(2) 0.011(3) -0.001(3) N4 0.036(3) 0.035(3) 0.043(4) 0.000(2) 0.004(3) -0.003(2) N5 0.038(4) 0.082(5) 0.040(4) -0.010(3) 0.009(3) -0.022(3) N6 0.027(3) 0.064(4) 0.042(4) -0.009(3) 0.007(3) -0.007(3) N7 0.030(4) 0.063(4) 0.051(4) 0.001(3) -0.009(3) -0.006(3) C1 0.041(4) 0.034(3) 0.039(4) -0.010(3) 0.002(3) -0.012(3) C2 0.048(5) 0.052(4) 0.051(5) 0.001(3) 0.009(4) -0.024(4) C3 0.034(4) 0.048(4) 0.080(6) -0.005(4) 0.009(4) -0.015(3) C4 0.041(4) 0.038(4) 0.049(4) 0.006(3) -0.006(3) -0.008(3) C5 0.034(4) 0.036(3) 0.029(3) -0.001(3) 0.002(3) -0.017(3) C6 0.050(4) 0.035(4) 0.030(4) -0.003(3) 0.001(3) -0.015(3) C7 0.041(4) 0.023(3) 0.038(4) 0.001(3) 0.003(3) -0.005(3) C8 0.043(4) 0.027(3) 0.037(4) -0.008(3) -0.003(3) -0.001(3) C9 0.042(4) 0.031(3) 0.028(3) -0.001(3) 0.002(3) -0.010(3) C10 0.068(6) 0.044(4) 0.069(6) 0.022(4) 0.025(5) 0.012(4) C11 0.090(7) 0.054(5) 0.063(6) 0.028(4) 0.036(5) 0.000(5) C12 0.059(5) 0.045(4) 0.038(4) 0.003(3) 0.015(3) -0.011(4) C13 0.047(4) 0.040(4) 0.035(4) 0.011(3) 0.009(3) 0.000(3) C14 0.037(4) 0.053(4) 0.028(4) -0.003(3) 0.001(3) -0.018(3) C15 0.032(4) 0.049(4) 0.028(3) -0.006(3) 0.002(3) -0.010(3) C16 0.038(4) 0.033(3) 0.030(3) -0.005(2) -0.001(3) -0.007(3) 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 N7 1.921(6) 1_455 ? Cu1 N2 2.058(6) . ? Cu1 S1 2.321(2) . ? Cu1 S3 2.357(2) . ? Cu2 N5 1.931(7) 1_655 ? Cu2 N1 2.051(6) 1_565 ? Cu2 S2 2.326(2) . ? Cu2 S1 2.418(2) . ? Cu3 N6 1.919(6) 1_654 ? Cu3 N4 2.030(6) 1_465 ? Cu3 S2 2.372(2) 1_554 ? Cu3 S3 2.472(2) . ? S1 C14 1.662(7) . ? S2 C15 1.657(7) . ? S2 Cu3 2.372(2) 1_556 ? S3 C16 1.646(7) . ? N1 C1 1.334(9) . ? N1 C2 1.340(10) . ? N1 Cu2 2.051(6) 1_545 ? N2 C6 1.341(8) . ? N2 N3 1.344(8) . ? N3 C8 1.357(8) . ? N4 C12 1.324(9) . ? N4 C13 1.326(10) . ? N4 Cu3 2.030(6) 1_645 ? N5 C14 1.158(10) . ? N5 Cu2 1.931(7) 1_455 ? N6 C15 1.147(9) . ? N6 Cu3 1.919(6) 1_456 ? N7 C16 1.150(9) . ? N7 Cu1 1.921(6) 1_655 ? C1 C5 1.388(9) . ? C2 C3 1.359(11) . ? C3 C4 1.365(11) . ? C4 C5 1.387(10) . ? C5 C6 1.485(10) . ? C6 C7 1.381(10) . ? C7 C8 1.367(9) . ? C8 C9 1.461(10) . ? C9 C13 1.373(10) . ? C9 C10 1.388(9) . ? C10 C11 1.369(13) . ? C11 C12 1.354(12) . ? 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 N7 Cu1 N2 115.6(3) 1_455 . ? N7 Cu1 S1 111.9(2) 1_455 . ? N2 Cu1 S1 108.4(2) . . ? N7 Cu1 S3 106.1(2) 1_455 . ? N2 Cu1 S3 103.3(2) . . ? S1 Cu1 S3 111.11(7) . . ? N5 Cu2 N1 115.0(3) 1_655 1_565 ? N5 Cu2 S2 108.4(2) 1_655 . ? N1 Cu2 S2 116.9(2) 1_565 . ? N5 Cu2 S1 106.6(2) 1_655 . ? N1 Cu2 S1 102.9(2) 1_565 . ? S2 Cu2 S1 106.0(1) . . ? N6 Cu3 N4 128.5(3) 1_654 1_465 ? N6 Cu3 S2 108.2(2) 1_654 1_554 ? N4 Cu3 S2 105.5(2) 1_465 1_554 ? N6 Cu3 S3 111.0(2) 1_654 . ? N4 Cu3 S3 98.9(2) 1_465 . ? S2 Cu3 S3 101.34(7) 1_554 . ? C14 S1 Cu1 96.3(2) . . ? C14 S1 Cu2 99.9(3) . . ? Cu1 S1 Cu2 125.53(7) . . ? C15 S2 Cu2 108.6(2) . . ? C15 S2 Cu3 101.7(3) . 1_556 ? Cu2 S2 Cu3 103.88(8) . 1_556 ? C16 S3 Cu1 103.1(2) . . ? C16 S3 Cu3 98.2(2) . . ? Cu1 S3 Cu3 133.97(8) . . ? C1 N1 C2 116.8(6) . . ? C1 N1 Cu2 117.8(5) . 1_545 ? C2 N1 Cu2 124.7(5) . 1_545 ? C6 N2 N3 105.2(6) . . ? C6 N2 Cu1 136.2(5) . . ? N3 N2 Cu1 115.6(4) . . ? N2 N3 C8 112.4(5) . . ? C12 N4 C13 117.3(6) . . ? C12 N4 Cu3 122.8(5) . 1_645 ? C13 N4 Cu3 119.6(4) . 1_645 ? C14 N5 Cu2 173.3(6) . 1_455 ? C15 N6 Cu3 173.0(6) . 1_456 ? C16 N7 Cu1 177.4(6) . 1_655 ? N1 C1 C5 123.7(7) . . ? N1 C2 C3 123.1(7) . . ? C2 C3 C4 120.2(8) . . ? C3 C4 C5 118.4(6) . . ? C4 C5 C1 117.8(6) . . ? C4 C5 C6 123.2(6) . . ? C1 C5 C6 119.0(6) . . ? N2 C6 C7 109.9(6) . . ? N2 C6 C5 120.6(7) . . ? C7 C6 C5 129.4(6) . . ? C8 C7 C6 107.3(6) . . ? N3 C8 C7 105.2(6) . . ? N3 C8 C9 123.2(6) . . ? C7 C8 C9 131.6(6) . . ? C13 C9 C10 116.8(7) . . ? C13 C9 C8 118.5(5) . . ? C10 C9 C8 124.7(6) . . ? C11 C10 C9 118.3(7) . . ? C12 C11 C10 120.5(7) . . ? N4 C12 C11 122.3(8) . . ? N4 C13 C9 124.7(6) . . ? N5 C14 S1 178.9(7) . . ? N6 C15 S2 178.2(7) . . ? N7 C16 S3 178.5(6) . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.498 _refine_diff_density_min -0.285 _refine_diff_density_rms 0.082