# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 186/1544 data_cuthbp _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [Cu2(SCN)2(4,4'-bipy)]n _chemical_formula_sum 'C12 H8 Cu2 N4 S2' _chemical_formula_weight 399.42 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 Orthorhombic _symmetry_space_group_name_H-M Pnnm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.257(3) _cell_length_b 21.694(8) _cell_length_c 3.7543(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 672.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 52 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_crystal_description needle _exptl_crystal_colour Brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.973 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 396 _exptl_absorpt_coefficient_mu 3.464 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.578 _exptl_absorpt_correction_T_max 0.835 _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(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 'Stoe stadi-4' _diffrn_measurement_method Omega-theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% +/-5 _diffrn_reflns_number 5137 _diffrn_reflns_av_R_equivalents 0.1879 _diffrn_reflns_av_sigmaI/netI 0.0769 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 25.08 _reflns_number_total 702 _reflns_number_gt 492 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 'SHELXL-97 (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^)+(0.0184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'calculated postions' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.005(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 702 _refine_ls_number_parameters 71 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0788 _refine_ls_wR_factor_gt 0.0703 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.49380(10) 0.17688(4) 0.0000 0.0316(3) Uani 1 d S . . N4 N 0.3110(6) 0.1130(2) 0.048(3) 0.0170(16) Uiso 0.50 d P A -1 C9 C 0.3399(8) 0.0549(3) 0.140(2) 0.0225(19) Uani 0.50 d P A -1 H9 H 0.4458 0.0442 0.2080 0.027 Uiso 0.50 calc PR A -1 C8 C 0.2224(9) 0.0089(3) 0.140(3) 0.0227(19) Uani 0.50 d P A -1 H8 H 0.2491 -0.0317 0.2051 0.027 Uiso 0.50 calc PR A -1 C7 C 0.0644(7) 0.0239(3) 0.042(3) 0.0180(18) Uiso 0.50 d P A -1 C6 C 0.0350(7) 0.0844(3) -0.049(12) 0.020(7) Uani 0.50 d P A -1 H6 H -0.0707 0.0968 -0.1083 0.025 Uiso 0.50 calc PR A -1 C5 C 0.1593(9) 0.1272(3) -0.053(10) 0.025(7) Uani 0.50 d P A -1 H5 H 0.1369 0.1675 -0.1305 0.030 Uiso 0.50 calc PR A -1 S1 S 0.65146(19) 0.15051(7) -0.5000 0.0259(4) Uani 1 d S . . C2 C 0.7949(7) 0.2048(3) -0.5000 0.0229(14) Uani 1 d S . . N3 N 0.8939(6) 0.2420(2) -0.5000 0.0291(13) Uani 1 d S . . 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 0.0162(4) 0.0262(4) 0.0523(5) 0.000 0.000 -0.0020(4) C9 0.009(3) 0.026(4) 0.032(5) -0.003(4) 0.000(4) -0.007(3) C8 0.023(4) 0.013(4) 0.033(5) 0.006(3) -0.006(4) -0.001(3) C6 0.009(3) 0.028(3) 0.02(2) 0.003(5) 0.000(5) -0.001(2) C5 0.030(4) 0.019(3) 0.03(2) 0.005(5) -0.011(7) -0.001(3) S1 0.0192(8) 0.0237(8) 0.0348(9) 0.000 0.000 -0.0032(7) C2 0.021(3) 0.027(3) 0.021(3) 0.000 0.000 0.003(3) N3 0.025(3) 0.025(3) 0.037(3) 0.000 0.000 -0.005(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 Cu1 N3 1.944(5) 7_566 y Cu1 N4 2.057(5) . y Cu1 N4 2.057(5) 6 y Cu1 S1 2.3549(13) . y Cu1 S1 2.3549(13) 1_556 y N4 C9 1.329(8) . ? N4 C5 1.345(14) . ? C9 C8 1.392(9) . ? C8 C7 1.393(10) . ? C7 C6 1.378(14) . ? C6 C5 1.384(9) . ? S1 C2 1.670(6) . ? S1 Cu1 2.3549(13) 1_554 ? C2 N3 1.149(7) . ? N3 Cu1 1.944(5) 7_665 ? 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 N3 Cu1 N4 107.4(2) 7_566 . y N3 Cu1 N4 107.4(2) 7_566 6 y N4 Cu1 N4 10.2(5) . 6 y N3 Cu1 S1 117.04(8) 7_566 . y N4 Cu1 S1 108.2(2) . . y N4 Cu1 S1 99.9(2) 6 . y N3 Cu1 S1 117.04(8) 7_566 1_556 y N4 Cu1 S1 99.9(2) . 1_556 y N4 Cu1 S1 108.2(2) 6 1_556 y S1 Cu1 S1 105.71(8) . 1_556 y C9 N4 C5 117.2(6) . . ? C9 N4 Cu1 122.0(4) . . ? C5 N4 Cu1 120.3(6) . . ? N4 C9 C8 123.7(6) . . ? C9 C8 C7 119.1(6) . . ? C6 C7 C8 116.9(7) . . ? C7 C6 C5 120.7(11) . . ? N4 C5 C6 122.3(13) . . ? C2 S1 Cu1 102.74(13) . 1_554 ? C2 S1 Cu1 102.74(13) . . ? Cu1 S1 Cu1 105.71(8) 1_554 . ? N3 C2 S1 179.8(6) . . ? C2 N3 Cu1 159.7(5) . 7_665 ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 25.08 _diffrn_measured_fraction_theta_full 0.927 _refine_diff_density_max 0.705 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.117 #===END data_cuscn2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [Cu2(SCN)2(bpe)]n _chemical_formula_sum 'C14 H10 Cu2 N4 S2' _chemical_formula_weight 425.46 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' _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 5.7282(17) _cell_length_b 7.049(2) _cell_length_c 9.861(3) _cell_angle_alpha 100.802(19) _cell_angle_beta 103.338(19) _cell_angle_gamma 101.623(17) _cell_volume 367.9(2) _cell_formula_units_Z 1 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 15 _cell_measurement_theta_max 16 _exptl_crystal_description tablet _exptl_crystal_colour Orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.921 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 212 _exptl_absorpt_coefficient_mu 3.172 _exptl_absorpt_correction_type 'Optimised integration' _exptl_absorpt_correction_T_min 0.5290 _exptl_absorpt_correction_T_max 0.7854 _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(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 'Stoe Stadi-4' _diffrn_measurement_method Omega-theta _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% -2 _diffrn_reflns_number 3465 _diffrn_reflns_av_R_equivalents 0.0169 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.05 _reflns_number_total 1307 _reflns_number_gt 1127 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material 'SHELXL-97 (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^)+(0.0259P)^2^+0.2747P] 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 'riding model' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0013(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1307 _refine_ls_number_parameters 117 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0316 _refine_ls_R_factor_gt 0.0229 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0509 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.038 _refine_ls_shift/su_mean 0.011 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 0.15316(3) -0.00076(3) 0.13646(2) 0.03243(6) Uani 1 d . . . N4 N -0.0111(3) -0.1651(2) 0.24935(17) 0.0243(5) Uani 0.80 d P A 1 C9 C 0.1052(4) -0.1694(3) 0.3810(2) 0.0247(5) Uani 0.80 d P A 1 H9 H 0.2763 -0.1078 0.4148 0.030 Uiso 0.80 calc PR A 1 C8 C -0.0036(3) -0.2562(3) 0.4719(2) 0.0236(5) Uani 0.80 d P A 1 H8 H 0.0913 -0.2522 0.5644 0.028 Uiso 0.80 calc PR A 1 C7 C -0.2563(3) -0.3505(3) 0.42574(19) 0.0191(5) Uani 0.80 d P A 1 C6 C -0.3817(3) -0.3515(3) 0.2857(2) 0.0228(5) Uani 0.80 d P A 1 H6 H -0.5520 -0.4146 0.2479 0.027 Uiso 0.80 calc PR A 1 C5 C -0.2533(4) -0.2594(3) 0.2043(2) 0.0268(5) Uani 0.80 d P A 1 H5 H -0.3413 -0.2626 0.1104 0.032 Uiso 0.80 calc PR A 1 C10 C -0.3830(3) -0.4437(2) 0.51824(18) 0.0191(4) Uani 0.80 d PD . 1 H10 H -0.2901 -0.4224 0.6142 0.023 Uiso 0.80 calc PR . 1 N4' N -0.0243(6) -0.1624(5) 0.2459(4) 0.0171(18) Uiso 0.20 d PG A 2 C9' C 0.0747(7) -0.1781(7) 0.3848(4) 0.032(3) Uiso 0.20 d PG A 2 H9' H 0.2426 -0.1164 0.4331 0.038 Uiso 0.20 calc PR A 2 C8' C -0.0746(9) -0.2850(8) 0.4522(4) 0.0131(16) Uiso 0.20 d PG A 2 H8' H -0.0077 -0.2956 0.5461 0.016 Uiso 0.20 calc PR A 2 C7' C -0.3229(9) -0.3762(7) 0.3808(6) 0.0066(14) Uiso 0.20 d PG A 2 C6' C -0.4219(6) -0.3605(7) 0.2419(6) 0.0150(17) Uiso 0.20 d PG A 2 H6' H -0.5898 -0.4222 0.1936 0.018 Uiso 0.20 calc PR A 2 C5' C -0.2726(6) -0.2536(6) 0.1745(4) 0.0068(15) Uiso 0.20 d PG A 2 H5' H -0.3395 -0.2430 0.0806 0.008 Uiso 0.20 calc PR A 2 C10' C -0.532(2) -0.5024(16) 0.4325(6) 0.057(3) Uiso 0.20 d PD . 2 H10' H -0.6882 -0.5744 0.3703 0.068 Uiso 0.20 calc PR . 2 S1 S 0.05536(6) -0.25871(5) -0.09674(4) 0.02365(10) Uani 1 d . . . N3 N 0.5001(2) -0.12658(19) -0.16653(14) 0.0257(3) Uani 1 d . . . C2 C 0.3164(3) -0.1811(2) -0.13943(16) 0.0203(4) Uani 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 0.02570(9) 0.03960(11) 0.03950(10) 0.01777(8) 0.01984(7) 0.00519(8) N4 0.0239(7) 0.0253(8) 0.0304(8) 0.0120(6) 0.0157(6) 0.0071(6) C9 0.0241(8) 0.0263(9) 0.0270(9) 0.0081(8) 0.0114(7) 0.0076(7) C8 0.0196(8) 0.0256(9) 0.0245(9) 0.0075(8) 0.0043(7) 0.0041(7) C7 0.0239(8) 0.0189(8) 0.0129(8) 0.0028(7) 0.0031(7) 0.0055(7) C6 0.0172(8) 0.0274(9) 0.0219(9) 0.0081(8) 0.0037(7) 0.0018(7) C5 0.0297(9) 0.0367(10) 0.0189(8) 0.0162(8) 0.0059(7) 0.0117(8) C10 0.0250(7) 0.0229(8) 0.0147(8) 0.0093(7) 0.0110(6) 0.0074(7) S1 0.01883(15) 0.02447(18) 0.02769(18) 0.00569(15) 0.00984(14) 0.00244(14) N3 0.0198(5) 0.0314(7) 0.0265(6) 0.0052(5) 0.0092(5) 0.0064(5) C2 0.0202(6) 0.0202(7) 0.0187(7) 0.0020(6) 0.0033(5) 0.0066(5) _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 N3 1.9361(13) 2_655 y Cu1 N4 1.9988(18) . y Cu1 N4' 1.999(4) . y Cu1 S1 2.4203(8) 2 y Cu1 S1 2.5171(9) . y Cu1 Cu1 2.8568(9) 2 y N4 C9 1.324(3) . ? N4 C5 1.341(2) . ? C9 C8 1.369(3) . ? C8 C7 1.393(2) . ? C7 C6 1.400(3) . ? C7 C10 1.459(3) . ? C6 C5 1.372(3) . ? C10 C10 1.341(3) 2_446 ? N4' C9' 1.3900 . ? N4' C5' 1.3900 . ? C9' C8' 1.3900 . ? C8' C7' 1.3900 . ? C7' C6' 1.3900 . ? C7' C10' 1.583(12) . ? C6' C5' 1.3900 . ? C10' C10' 1.289(12) 2_446 ? S1 C2 1.6613(16) . ? S1 Cu1 2.4203(8) 2 ? N3 C2 1.154(2) . ? N3 Cu1 1.9361(13) 2_655 ? 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 N3 Cu1 N4 130.51(6) 2_655 . y N3 Cu1 N4' 132.70(11) 2_655 . y N4 Cu1 N4' 2.37(12) . . y N3 Cu1 S1 104.05(5) 2_655 2 y N4 Cu1 S1 109.41(5) . 2 y N4' Cu1 S1 107.31(11) . 2 y N3 Cu1 S1 102.05(5) 2_655 . y N4 Cu1 S1 100.04(5) . . y N4' Cu1 S1 99.90(10) . . y S1 Cu1 S1 109.33(3) 2 . y N3 Cu1 Cu1 112.93(5) 2_655 2 ? N4 Cu1 Cu1 115.80(5) . 2 ? N4' Cu1 Cu1 113.81(10) . 2 ? S1 Cu1 Cu1 56.25(2) 2 2 ? S1 Cu1 Cu1 53.08(2) . 2 ? C9 N4 C5 115.28(17) . . ? C9 N4 Cu1 121.96(12) . . ? C5 N4 Cu1 122.33(14) . . ? N4 C9 C8 125.26(17) . . ? C9 C8 C7 119.29(18) . . ? C8 C7 C6 116.35(18) . . ? C8 C7 C10 121.77(16) . . ? C6 C7 C10 121.88(15) . . ? C5 C6 C7 119.27(16) . . ? N4 C5 C6 124.52(18) . . ? C10 C10 C7 127.3(2) 2_446 . ? C9' N4' C5' 120.0 . . ? C9' N4' Cu1 125.91(17) . . ? C5' N4' Cu1 113.96(17) . . ? C8' C9' N4' 120.0 . . ? C9' C8' C7' 120.0 . . ? C8' C7' C6' 120.0 . . ? C8' C7' C10' 130.2(4) . . ? C6' C7' C10' 109.7(4) . . ? C5' C6' C7' 120.0 . . ? C6' C5' N4' 120.0 . . ? C10' C10' C7' 114.0(12) 2_446 . ? C2 S1 Cu1 102.01(6) . 2 ? C2 S1 Cu1 97.92(5) . . ? Cu1 S1 Cu1 70.67(3) 2 . ? C2 N3 Cu1 158.99(12) . 2_655 ? N3 C2 S1 178.77(14) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.292 _refine_diff_density_min -0.330 _refine_diff_density_rms 0.058