Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Champness, Neil' 'Barnett, Sarah A.' 'Blake, Alexander J.' 'Wilson, Claire' _publ_contact_author_name 'Dr Neil Champness' _publ_contact_author_address ; School of Chemistry University of Nottingham University Park Nottingham NG7 2RD UNITED KINGDOM ; _publ_contact_author_email 'NEIL.CHAMPNESS@NOTTINGHAM.AC.UK' _publ_section_title ; Structural Isomerism in CuSCN Coordination Polymers ; data_Compound_1 _database_code_CSD 184538 _audit_creation_method SHELXL-97 _chemical_name_systematic ; 'Copper(I) thiocyanate 2,4-bis(4-pyridyl)-1,3,5-triazine' ; _chemical_name_common CuSCN(dpt) _chemical_formula_moiety 'C14 H9 Cu N6 S' _chemical_formula_sum 'C14 H9 Cu N6 S' _chemical_formula_weight 356.87 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 Ama2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y, z' '-x+1/2, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' _cell_length_a 20.649(2) _cell_length_b 8.9701(9) _cell_length_c 7.4121(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1372.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1905 _cell_measurement_theta_min 3.55 _cell_measurement_theta_max 27.6 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.727 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 1.747 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.923 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS v2.03 (Bruker 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 4295 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.033 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 28.52 _reflns_number_total 1746 _reflns_number_gt 1489 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'Bruker SAINT version 6.02a (Bruker, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97; PLATON (Spek, 2001)' _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^)+(0.034P)^2^+0.381P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_secondary 'difference Fourier synthesis' _atom_sites_solution_hydrogens 'geometrically placed' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.030(14) _refine_ls_number_reflns 1653 _refine_ls_number_parameters 107 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_ref 0.0672 _refine_ls_wR_factor_gt 0.0645 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.7500 1.00901(4) 0.59764(5) 0.02068(12) Uani 1 2 d S . . N1S N 0.7500 0.8137(3) 0.7147(4) 0.0239(7) Uani 1 2 d S . . C1S C 0.7500 0.6883(4) 0.7502(4) 0.0184(7) Uani 1 2 d S . . S1S S 0.7500 0.50741(9) 0.79195(13) 0.0263(2) Uani 1 2 d S . . N1 N 0.67154(10) 1.1266(2) 0.7012(3) 0.0203(4) Uani 1 1 d . . . C2 C 0.66124(13) 1.1144(3) 0.8789(4) 0.0236(5) Uani 1 1 d . . . H2A H 0.6847 1.0404 0.9432 0.028 Uiso 1 1 calc R . . C3 C 0.61848(13) 1.2031(3) 0.9742(3) 0.0237(6) Uani 1 1 d . . . H3A H 0.6135 1.1912 1.1008 0.028 Uiso 1 1 calc R . . C4 C 0.58308(11) 1.3095(3) 0.8814(3) 0.0198(5) Uani 1 1 d . . . C5 C 0.59185(12) 1.3205(3) 0.6963(4) 0.0224(5) Uani 1 1 d . . . H5A H 0.5675 1.3902 0.6276 0.027 Uiso 1 1 calc R . . C6 C 0.63655(11) 1.2286(2) 0.6133(4) 0.0218(5) Uani 1 1 d . . . H6A H 0.6427 1.2384 0.4868 0.026 Uiso 1 1 calc R . . C7 C 0.53832(12) 1.4100(3) 0.9801(4) 0.0215(6) Uani 1 1 d . . . N8 N 0.5000 1.5000 0.8832(5) 0.0201(7) Uani 1 2 d S . . C11 C 0.5000 1.5000 1.2410(5) 0.0245(10) Uani 1 2 d S . . H11A H 0.5000 1.5000 1.3692 0.029 Uiso 1 2 calc SR . . N12 N 0.53962(10) 1.4044(2) 1.1603(3) 0.0220(5) 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 0.0222(2) 0.0185(2) 0.0213(2) 0.0037(2) 0.000 0.000 N1S 0.0242(17) 0.0243(17) 0.0232(16) 0.0053(13) 0.000 0.000 C1S 0.0132(17) 0.025(2) 0.0169(18) 0.0017(12) 0.000 0.000 S1S 0.0433(6) 0.0173(5) 0.0183(4) 0.0025(4) 0.000 0.000 N1 0.0168(10) 0.0195(11) 0.0246(12) 0.0016(8) -0.0016(9) -0.0012(8) C2 0.0211(13) 0.0252(13) 0.0245(13) 0.0046(10) -0.0040(10) 0.0041(10) C3 0.0240(14) 0.0261(12) 0.0210(15) 0.0016(10) -0.0022(10) 0.0004(10) C4 0.0144(12) 0.0197(12) 0.0253(13) 0.0011(9) 0.0002(10) -0.0037(9) C5 0.0188(13) 0.0227(13) 0.0256(14) 0.0052(10) -0.0015(11) 0.0023(9) C6 0.0218(12) 0.0244(11) 0.0192(13) 0.0047(12) 0.0017(11) -0.0005(9) C7 0.0164(14) 0.0192(12) 0.0288(17) -0.0001(11) -0.0015(11) -0.0048(10) N8 0.0191(16) 0.0197(15) 0.0217(16) 0.000 0.000 -0.0002(11) C11 0.027(2) 0.028(2) 0.019(2) 0.000 0.000 -0.0034(15) N12 0.0186(11) 0.0228(12) 0.0245(11) 0.0024(9) 0.0002(9) -0.0010(9) _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 N1S 1.955(3) . y Cu1 N1 2.080(2) . y Cu1 S1S 2.2659(10) 5_554 y N1S C1S 1.156(5) . ? C1S S1S 1.652(4) . ? N1 C6 1.335(3) . ? N1 C2 1.338(3) . ? C2 C3 1.383(4) . ? C3 C4 1.385(3) . ? C4 C5 1.388(4) . ? C4 C7 1.484(3) . ? C5 C6 1.382(3) . ? C7 N12 1.337(4) . ? C7 N8 1.339(3) . ? C11 N12 1.328(3) . ? 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 N1S Cu1 N1 106.90(8) . . y N1 Cu1 N1 102.30(12) 4_655 . y N1S Cu1 S1S 115.99(10) . 5_554 y N1 Cu1 S1S 111.86(6) . 5_554 y C1S N1S Cu1 166.8(3) . . ? N1S C1S S1S 177.7(3) . . ? C1S S1S Cu1 100.44(12) . 5_545 ? C6 N1 C2 116.8(2) . . ? C6 N1 Cu1 126.05(18) . . ? C2 N1 Cu1 116.44(17) . . ? N1 C2 C3 123.8(2) . . ? C2 C3 C4 118.7(2) . . ? C3 C4 C5 118.1(2) . . ? C3 C4 C7 120.2(2) . . ? C5 C4 C7 121.7(2) . . ? C6 C5 C4 119.0(2) . . ? N1 C6 C5 123.5(2) . . ? N12 C7 N8 124.8(3) . . ? N12 C7 C4 117.2(2) . . ? N8 C7 C4 118.0(2) . . ? C7 N8 C7 115.1(3) 2_685 . ? N12 C11 N12 126.5(4) . 2_685 ? C11 N12 C7 114.4(3) . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.38 _refine_diff_density_min -0.29 _refine_diff_density_rms 0.06 #===END data_compound_2 _database_code_CSD 184539 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Copper(I) thiocyanate 2,4-bis(4-pyridyl)-1,3,5-triazine ; _chemical_name_common CuSCN(dpt) _chemical_formula_moiety 'C14 H9 Cu N6 S' _chemical_formula_sum 'C14 H9 Cu N6 S' _chemical_formula_weight 356.87 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 5.6960(4) _cell_length_b 8.4957(6) _cell_length_c 14.178(1) _cell_angle_alpha 83.643(1) _cell_angle_beta 82.941(1) _cell_angle_gamma 84.974(1) _cell_volume 674.80(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4315 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 28.22 _exptl_crystal_description lath _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.756 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 360 _exptl_absorpt_coefficient_mu 1.777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.405 _exptl_absorpt_correction_T_max 0.685 _exptl_absorpt_process_details 'SADABS (Bruker, 1999b)' _exptl_special_details ; 'Copper(I) thiocyanate 2,4-bis(4-pyridyl)-1,3,5-triazine' ; _diffrn_ambient_temperature 150(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 'Bruker SMART CCD area detector' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 6860 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.022 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 28.71 _reflns_number_total 3080 _reflns_number_gt 2686 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART version 5.054 (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999a)' _computing_data_reduction 'SAINT; SHELXTL version 5.1 (Bruker, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL/PC (version 5.03)(Sheldrick, 1994)' _computing_publication_material 'SHELXL-97; PLATON (Spek, 2000)' _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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary 'difference Fourier synthesis' _atom_sites_solution_hydrogens 'placed geometrically' _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3080 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0353 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0955 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.105 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.39204(4) 0.66040(3) 0.495133(19) 0.02647(11) Uani 1 1 d . . . S1S S -0.37682(8) 0.54809(6) 0.62139(4) 0.01999(13) Uani 1 1 d . . . C1S C -0.1160(3) 0.6196(2) 0.58277(14) 0.0187(4) Uani 1 1 d . . . N1S N 0.0674(3) 0.6661(2) 0.55495(13) 0.0222(4) Uani 1 1 d . . . N1 N 0.5873(3) 0.8096(2) 0.40589(12) 0.0194(3) Uani 1 1 d . . . C2 C 0.5184(4) 0.9638(2) 0.38486(15) 0.0217(4) Uani 1 1 d . . . H2A H 0.3666 1.0028 0.4121 0.026 Uiso 1 1 calc R . . C3 C 0.6563(3) 1.0680(2) 0.32605(15) 0.0200(4) Uani 1 1 d . . . H3A H 0.6001 1.1760 0.3135 0.024 Uiso 1 1 calc R . . C4 C 0.8794(3) 1.0134(2) 0.28512(14) 0.0179(4) Uani 1 1 d . . . C5 C 0.9539(3) 0.8548(2) 0.30665(15) 0.0201(4) Uani 1 1 d . . . H5A H 1.1057 0.8136 0.2808 0.024 Uiso 1 1 calc R . . C6 C 0.8050(4) 0.7581(2) 0.36593(15) 0.0211(4) Uani 1 1 d . . . H6A H 0.8576 0.6496 0.3795 0.025 Uiso 1 1 calc R . . C7 C 1.0290(3) 1.1227(2) 0.21974(14) 0.0183(4) Uani 1 1 d . . . N8 N 0.9393(3) 1.2719(2) 0.20095(12) 0.0191(3) Uani 1 1 d . . . C9 C 1.0835(3) 1.3680(2) 0.14470(14) 0.0184(4) Uani 1 1 d . . . N10 N 1.3050(3) 1.3241(2) 0.10743(13) 0.0217(4) Uani 1 1 d . . . C11 C 1.3717(4) 1.1713(3) 0.12895(16) 0.0241(4) Uani 1 1 d . . . H11A H 1.5253 1.1349 0.1022 0.029 Uiso 1 1 calc R . . N12 N 1.2448(3) 1.0643(2) 0.18414(13) 0.0219(4) Uani 1 1 d . . . C13 C 0.9922(3) 1.5353(2) 0.12265(14) 0.0184(4) Uani 1 1 d . . . C14 C 1.1352(4) 1.6460(2) 0.06942(15) 0.0208(4) Uani 1 1 d . . . H14A H 1.2937 1.6156 0.0452 0.025 Uiso 1 1 calc R . . C15 C 1.0416(4) 1.8011(2) 0.05262(15) 0.0234(4) Uani 1 1 d . . . H15A H 1.1413 1.8759 0.0171 0.028 Uiso 1 1 calc R . . N16 N 0.8183(3) 1.8524(2) 0.08343(13) 0.0231(4) Uani 1 1 d . . . C17 C 0.6829(4) 1.7446(3) 0.13314(15) 0.0229(4) Uani 1 1 d . . . H17A H 0.5242 1.7782 0.1554 0.028 Uiso 1 1 calc R . . C18 C 0.7591(4) 1.5858(2) 0.15457(15) 0.0208(4) Uani 1 1 d . . . H18A H 0.6550 1.5137 0.1901 0.025 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 Cu1 0.01853(16) 0.02710(18) 0.03154(18) 0.00561(12) 0.00206(11) -0.00697(11) S1S 0.0163(2) 0.0210(3) 0.0210(3) 0.0001(2) 0.00240(18) -0.00203(18) C1S 0.0202(9) 0.0168(9) 0.0187(10) -0.0028(8) -0.0029(7) 0.0030(7) N1S 0.0182(8) 0.0236(9) 0.0248(9) -0.0023(7) -0.0019(7) -0.0012(7) N1 0.0183(8) 0.0190(8) 0.0204(8) 0.0017(7) -0.0016(6) -0.0039(6) C2 0.0187(9) 0.0224(10) 0.0231(10) -0.0001(8) -0.0014(8) -0.0009(8) C3 0.0208(9) 0.0154(9) 0.0228(10) -0.0002(8) -0.0009(8) -0.0002(7) C4 0.0196(9) 0.0173(9) 0.0171(9) -0.0010(7) -0.0029(7) -0.0033(7) C5 0.0184(9) 0.0192(10) 0.0209(10) 0.0004(8) 0.0014(7) 0.0004(7) C6 0.0236(10) 0.0165(9) 0.0226(10) 0.0007(8) -0.0027(8) -0.0006(8) C7 0.0193(9) 0.0185(9) 0.0170(9) -0.0007(8) -0.0021(7) -0.0024(7) N8 0.0199(8) 0.0172(8) 0.0191(8) 0.0006(7) 0.0013(6) -0.0030(6) C9 0.0211(9) 0.0179(9) 0.0165(9) -0.0001(8) -0.0018(7) -0.0052(7) N10 0.0198(8) 0.0214(9) 0.0225(9) 0.0007(7) 0.0012(7) -0.0035(7) C11 0.0195(10) 0.0247(11) 0.0260(11) 0.0014(9) 0.0019(8) -0.0016(8) N12 0.0199(8) 0.0202(9) 0.0240(9) 0.0010(7) 0.0007(7) -0.0004(7) C13 0.0209(9) 0.0183(10) 0.0162(9) -0.0002(8) -0.0018(7) -0.0050(7) C14 0.0207(9) 0.0200(10) 0.0208(10) 0.0006(8) 0.0009(8) -0.0041(8) C15 0.0259(10) 0.0198(10) 0.0233(10) 0.0024(8) 0.0006(8) -0.0068(8) N16 0.0273(9) 0.0177(8) 0.0234(9) 0.0016(7) -0.0026(7) -0.0022(7) C17 0.0208(10) 0.0226(10) 0.0247(11) -0.0013(8) -0.0005(8) -0.0022(8) C18 0.0207(9) 0.0201(10) 0.0208(10) 0.0013(8) 0.0002(8) -0.0048(8) _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 N1S 1.9363(17) . y Cu1 N1 1.9975(17) . y Cu1 S1S 2.4143(6) 1_655 y Cu1 S1S 2.5660(6) 2_566 y Cu1 Cu1 2.8863(6) 2_666 y S1S C1S 1.662(2) . ? S1S Cu1 2.4143(6) 1_455 ? S1S Cu1 2.5660(6) 2_566 ? C1S N1S 1.157(3) . ? N1 C2 1.346(3) . ? N1 C6 1.356(3) . ? C2 C3 1.376(3) . ? C3 C4 1.393(3) . ? C4 C5 1.389(3) . ? C4 C7 1.484(3) . ? C5 C6 1.376(3) . ? C7 N8 1.336(3) . ? C7 N12 1.345(3) . ? N8 C9 1.338(3) . ? C9 N10 1.345(3) . ? C9 C13 1.484(3) . ? N10 C11 1.333(3) . ? C11 N12 1.334(3) . ? C13 C14 1.394(3) . ? C13 C18 1.395(3) . ? C14 C15 1.384(3) . ? C15 N16 1.344(3) . ? N16 C17 1.333(3) . ? C17 C18 1.392(3) . ? 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 N1S Cu1 N1 135.40(7) . . y N1S Cu1 S1S 104.27(5) . 1_655 y N1 Cu1 S1S 108.52(5) . 1_655 y N1S Cu1 S1S 99.83(5) . 2_566 y N1 Cu1 S1S 97.05(5) . 2_566 y S1S Cu1 S1S 109.239(17) 1_655 2_566 y N1S Cu1 Cu1 110.97(6) . 2_666 y N1 Cu1 Cu1 112.01(5) . 2_666 y S1S Cu1 Cu1 57.074(15) 1_655 2_666 y S1S Cu1 Cu1 52.165(15) 2_566 2_666 y C1S S1S Cu1 100.90(7) . 1_455 ? C1S S1S Cu1 101.29(7) . 2_566 ? Cu1 S1S Cu1 70.761(17) 1_455 2_566 ? N1S C1S S1S 178.38(18) . . ? C1S N1S Cu1 157.72(16) . . ? C2 N1 C6 116.67(17) . . ? C2 N1 Cu1 123.41(14) . . ? C6 N1 Cu1 119.87(14) . . ? N1 C2 C3 123.45(19) . . ? C2 C3 C4 119.30(18) . . ? C5 C4 C3 117.98(18) . . ? C5 C4 C7 121.76(18) . . ? C3 C4 C7 120.25(18) . . ? C6 C5 C4 119.18(18) . . ? N1 C6 C5 123.41(18) . . ? N8 C7 N12 124.95(18) . . ? N8 C7 C4 117.46(17) . . ? N12 C7 C4 117.59(18) . . ? C7 N8 C9 115.50(17) . . ? N8 C9 N10 124.74(18) . . ? N8 C9 C13 117.40(17) . . ? N10 C9 C13 117.85(17) . . ? C11 N10 C9 114.11(17) . . ? N10 C11 N12 126.71(19) . . ? C11 N12 C7 113.93(18) . . ? C14 C13 C18 118.17(18) . . ? C14 C13 C9 121.27(18) . . ? C18 C13 C9 120.56(17) . . ? C15 C14 C13 118.66(19) . . ? N16 C15 C14 124.08(19) . . ? C17 N16 C15 116.48(18) . . ? N16 C17 C18 124.2(2) . . ? C17 C18 C13 118.36(18) . . ? _diffrn_measured_fraction_theta_max 0.882 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.53 _refine_diff_density_min -0.58 _refine_diff_density_rms 0.12 #===END