# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Xiao-Ming chen' _publ_contact_author_email cxm@mail.sysu.edu.cn _publ_author_name 'Xiao-Ming chen' data_a1 _database_code_depnum_ccdc_archive 'CCDC 890531' #TrackingRef '- comp1 and comp3-120910.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H8 Co N10 O2 S2' _chemical_formula_weight 375.27 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' O O 0.0106 0.0060 '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' Co Co 0.3494 0.9721 '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 6.071(3) _cell_length_b 6.917(3) _cell_length_c 9.026(4) _cell_angle_alpha 84.037(6) _cell_angle_beta 81.307(5) _cell_angle_gamma 70.132(5) _cell_volume 351.8(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'dark yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 1.771 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 189 _exptl_absorpt_coefficient_mu 1.538 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6555 _exptl_absorpt_correction_T_max 0.7187 _exptl_absorpt_process_details 'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.' _exptl_special_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 2697 _diffrn_reflns_av_R_equivalents 0.0152 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1362 _reflns_number_gt 1336 _reflns_threshold_expression >2sigma(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_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^)+(0.0880P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1362 _refine_ls_number_parameters 105 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_ref 0.0961 _refine_ls_wR_factor_gt 0.0945 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 Co1 Co 0.0000 0.5000 0.5000 0.02530(18) Uani 1 2 d S . . C1 C -0.0587(3) 0.7463(3) 0.78361(19) 0.0314(3) Uani 1 1 d . . . H1 H -0.1894 0.7098 0.8263 0.038 Uiso 1 1 calc R . . C2 C 0.2246(3) 0.8764(3) 0.74824(18) 0.0342(4) Uani 1 1 d . . . H2 H 0.3244 0.9475 0.7623 0.041 Uiso 1 1 calc R . . C3 C 0.3266(3) 0.6572(2) 0.23391(17) 0.0304(4) Uani 1 1 d . . . N1 N -0.0515(2) 0.9405(2) 0.98772(14) 0.0284(3) Uani 1 1 d . . . N2 N 0.0374(2) 0.8614(2) 0.84785(13) 0.0282(3) Uani 1 1 d . . . N3 N 0.0590(2) 0.6944(2) 0.65325(14) 0.0291(3) Uani 1 1 d . . . N4 N 0.2418(2) 0.7765(2) 0.63124(15) 0.0344(3) Uani 1 1 d . . . N5 N 0.1843(3) 0.6124(2) 0.31467(17) 0.0358(3) Uani 1 1 d . . . O1 O 0.3185(2) 0.27778(19) 0.54826(15) 0.0356(3) Uani 1 1 d . . . H1A H 0.431(6) 0.274(4) 0.501(3) 0.064(8) Uiso 1 1 d . . . H1B H 0.347(5) 0.273(4) 0.630(3) 0.060(8) Uiso 1 1 d . . . S1 S 0.53059(9) 0.72752(8) 0.12248(5) 0.0433(2) 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 Co1 0.0264(2) 0.0333(2) 0.0209(2) -0.00841(15) 0.00253(15) -0.01619(16) C1 0.0322(7) 0.0398(8) 0.0284(8) -0.0139(6) 0.0041(6) -0.0199(6) C2 0.0340(9) 0.0424(9) 0.0330(9) -0.0136(7) 0.0060(6) -0.0223(7) C3 0.0306(8) 0.0372(8) 0.0246(8) -0.0028(6) -0.0023(6) -0.0130(6) N1 0.0309(6) 0.0336(7) 0.0242(6) -0.0120(5) 0.0013(5) -0.0140(5) N2 0.0305(7) 0.0341(7) 0.0237(7) -0.0122(5) 0.0024(5) -0.0149(6) N3 0.0299(6) 0.0355(7) 0.0274(6) -0.0111(5) 0.0009(5) -0.0171(5) N4 0.0362(7) 0.0427(8) 0.0314(7) -0.0139(6) 0.0063(6) -0.0232(6) N5 0.0375(8) 0.0457(8) 0.0296(7) -0.0063(6) 0.0034(6) -0.0227(6) O1 0.0297(6) 0.0448(7) 0.0328(7) -0.0070(5) 0.0013(5) -0.0136(5) S1 0.0377(3) 0.0666(4) 0.0317(3) 0.0054(2) 0.0010(2) -0.0297(3) _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 Co1 O1 2.0942(14) . ? Co1 O1 2.0942(14) 2_566 ? Co1 N5 2.0999(15) 2_566 ? Co1 N5 2.0999(15) . ? Co1 N3 2.1713(14) . ? Co1 N3 2.1713(14) 2_566 ? C1 N3 1.297(2) . ? C1 N2 1.350(2) . ? C2 N4 1.293(2) . ? C2 N2 1.365(2) . ? C3 N5 1.148(2) . ? C3 S1 1.6473(17) . ? N1 N1 1.244(3) 2_577 ? N1 N2 1.3863(18) . ? N3 N4 1.3896(19) . ? 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 O1 Co1 O1 180.0 . 2_566 ? O1 Co1 N5 90.69(7) . 2_566 ? O1 Co1 N5 89.31(7) 2_566 2_566 ? O1 Co1 N5 89.31(7) . . ? O1 Co1 N5 90.69(7) 2_566 . ? N5 Co1 N5 180.000(1) 2_566 . ? O1 Co1 N3 87.57(6) . . ? O1 Co1 N3 92.43(6) 2_566 . ? N5 Co1 N3 86.98(6) 2_566 . ? N5 Co1 N3 93.02(6) . . ? O1 Co1 N3 92.43(6) . 2_566 ? O1 Co1 N3 87.57(6) 2_566 2_566 ? N5 Co1 N3 93.02(6) 2_566 2_566 ? N5 Co1 N3 86.98(6) . 2_566 ? N3 Co1 N3 180.0 . 2_566 ? N3 C1 N2 109.65(14) . . ? N4 C2 N2 109.58(13) . . ? N5 C3 S1 177.88(16) . . ? N1 N1 N2 109.66(15) 2_577 . ? C1 N2 C2 105.88(13) . . ? C1 N2 N1 122.91(13) . . ? C2 N2 N1 131.21(13) . . ? C1 N3 N4 107.59(12) . . ? C1 N3 Co1 127.16(11) . . ? N4 N3 Co1 125.16(10) . . ? C2 N4 N3 107.30(12) . . ? C3 N5 Co1 164.06(13) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.357 _refine_diff_density_min -0.579 _refine_diff_density_rms 0.152 data_a _database_code_depnum_ccdc_archive 'CCDC 890532' #TrackingRef '- comp1 and comp3-120910.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H4 Cd N10 S2' _chemical_formula_weight 392.71 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' Cd Cd -0.8075 1.2024 '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' _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 5.849(2) _cell_length_b 6.931(2) _cell_length_c 8.268(2) _cell_angle_alpha 106.923(3) _cell_angle_beta 96.000(3) _cell_angle_gamma 98.006(3) _cell_volume 313.81(16) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas . _exptl_crystal_density_diffrn 2.078 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 190 _exptl_absorpt_coefficient_mu 2.075 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6042 _exptl_absorpt_correction_T_max 0.6468 _exptl_absorpt_process_details 'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 1919 _diffrn_reflns_av_R_equivalents 0.0116 _diffrn_reflns_av_sigmaI/netI 0.0201 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1209 _reflns_number_gt 1203 _reflns_threshold_expression >2sigma(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_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^)+(0.0305P)^2^+0.1384P] 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 1209 _refine_ls_number_parameters 88 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0165 _refine_ls_R_factor_gt 0.0165 _refine_ls_wR_factor_ref 0.0440 _refine_ls_wR_factor_gt 0.0440 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 Cd1 Cd 0.5000 0.5000 0.0000 0.01493(8) Uani 1 2 d S . . C1 C 0.7431(4) 0.3048(3) 0.4450(3) 0.0213(4) Uani 1 1 d . . . H1 H 0.8620 0.2999 0.5306 0.026 Uiso 1 1 calc R . . C2 C 0.4128(4) 0.2376(3) 0.2725(3) 0.0202(4) Uani 1 1 d . . . H2 H 0.2581 0.1792 0.2153 0.024 Uiso 1 1 calc R . . C3 C 0.0579(3) 0.7486(3) 0.1254(2) 0.0162(4) Uani 1 1 d . . . N1 N 0.4245(3) 0.0238(2) 0.4542(2) 0.0173(3) Uani 1 1 d . . . N2 N 0.5264(3) 0.1818(2) 0.3990(2) 0.0171(3) Uani 1 1 d . . . N3 N 0.7608(3) 0.4286(3) 0.3537(2) 0.0228(4) Uani 1 1 d . . . N4 N 0.5490(3) 0.3833(3) 0.2422(2) 0.0208(3) Uani 1 1 d . . . N5 N 0.2279(3) 0.6827(3) 0.1074(2) 0.0236(4) Uani 1 1 d . . . S1 S -0.17945(8) 0.84884(7) 0.15606(6) 0.01963(12) 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 Cd1 0.01250(12) 0.01584(12) 0.01825(12) 0.00747(8) 0.00335(7) 0.00308(7) C1 0.0225(10) 0.0207(9) 0.0194(10) 0.0088(8) -0.0011(8) -0.0025(8) C2 0.0196(9) 0.0197(9) 0.0221(10) 0.0097(7) 0.0007(7) 0.0019(7) C3 0.0153(9) 0.0141(8) 0.0160(9) 0.0027(7) 0.0009(7) -0.0023(7) N1 0.0211(8) 0.0161(7) 0.0153(8) 0.0063(6) 0.0046(6) 0.0009(6) N2 0.0199(8) 0.0161(7) 0.0166(8) 0.0076(6) 0.0034(6) 0.0009(6) N3 0.0222(9) 0.0224(8) 0.0222(9) 0.0102(7) -0.0023(7) -0.0037(7) N4 0.0195(8) 0.0207(8) 0.0224(9) 0.0094(7) 0.0000(6) 0.0011(7) N5 0.0159(8) 0.0195(8) 0.0305(9) 0.0009(7) 0.0018(7) 0.0029(7) S1 0.0132(2) 0.0160(2) 0.0277(3) 0.00316(19) 0.00389(19) 0.00333(18) _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 Cd1 N5 2.2643(18) . ? Cd1 N5 2.2643(18) 2_665 ? Cd1 N4 2.3731(17) 2_665 ? Cd1 N4 2.3731(17) . ? Cd1 S1 2.7280(7) 1_655 ? Cd1 S1 2.7280(7) 2_565 ? C1 N3 1.299(3) . ? C1 N2 1.374(3) . ? C2 N4 1.297(3) . ? C2 N2 1.359(3) . ? C3 N5 1.156(3) . ? C3 S1 1.648(2) . ? N1 N1 1.244(3) 2_656 ? N1 N2 1.389(2) . ? N3 N4 1.403(2) . ? S1 Cd1 2.7280(7) 1_455 ? 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 N5 Cd1 N5 180.0 . 2_665 ? N5 Cd1 N4 88.35(7) . 2_665 ? N5 Cd1 N4 91.65(7) 2_665 2_665 ? N5 Cd1 N4 91.65(7) . . ? N5 Cd1 N4 88.35(7) 2_665 . ? N4 Cd1 N4 180.00(7) 2_665 . ? N5 Cd1 S1 86.57(5) . 1_655 ? N5 Cd1 S1 93.43(5) 2_665 1_655 ? N4 Cd1 S1 87.73(4) 2_665 1_655 ? N4 Cd1 S1 92.27(4) . 1_655 ? N5 Cd1 S1 93.43(5) . 2_565 ? N5 Cd1 S1 86.57(5) 2_665 2_565 ? N4 Cd1 S1 92.27(4) 2_665 2_565 ? N4 Cd1 S1 87.73(4) . 2_565 ? S1 Cd1 S1 180.0 1_655 2_565 ? N3 C1 N2 109.64(17) . . ? N4 C2 N2 109.21(17) . . ? N5 C3 S1 178.15(17) . . ? N1 N1 N2 109.57(19) 2_656 . ? C2 N2 C1 106.10(16) . . ? C2 N2 N1 121.75(16) . . ? C1 N2 N1 132.11(16) . . ? C1 N3 N4 106.74(16) . . ? C2 N4 N3 108.30(16) . . ? C2 N4 Cd1 126.89(13) . . ? N3 N4 Cd1 123.16(12) . . ? C3 N5 Cd1 163.74(15) . . ? C3 S1 Cd1 97.82(7) . 1_455 ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.401 _refine_diff_density_min -0.429 _refine_diff_density_rms 0.088 # Attachment '- comp2-120910.cif' data_new _database_code_depnum_ccdc_archive 'CCDC 901257' #TrackingRef '- comp2-120910.cif' _audit_creation_date 2012-09-06 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.635(4) _cell_length_b 6.908(5) _cell_length_c 8.225(6) _cell_angle_alpha 102.247(3) _cell_angle_beta 98.237(6) _cell_angle_gamma 104.470(5) _cell_volume 296.4(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 Co1 Co 0.50000 0.50000 0.00000 0.00400 Uiso 1.00 N1 N 0.56890 0.05480 0.46130 0.00400 Uiso 1.00 N2 N 0.48330 0.19410 0.38310 0.00400 Uiso 1.00 N3 N 0.42720 0.37950 0.20130 0.00400 Uiso 1.00 N4 N 0.23990 0.36690 0.28360 0.00400 Uiso 1.00 N5 N 0.26790 0.69440 0.08190 0.00400 Uiso 1.00 S1 S -0.13570 0.80560 0.19740 0.00400 Uiso 1.00 C1 C 0.57510 0.27530 0.26290 0.00400 Uiso 1.00 H1 H 0.73880 0.25290 0.21620 0.00400 Uiso 1.00 C2 C 0.27400 0.25300 0.39510 0.00400 Uiso 1.00 H2 H 0.14590 0.20690 0.47510 0.00400 Uiso 1.00 C3 C 0.10170 0.73530 0.13450 0.00400 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Co1 N5 2.171 2_665 S Co1 N3 2.052 2_665 S N1 N1 1.278 2_656 D N2 N1 1.406 . S N2 C2 1.350 . S N2 C1 1.340 . S N3 C1 1.343 . D N3 Co1 2.052 . S N4 N3 1.328 . S N4 C2 1.352 . D N5 C3 1.158 . D N5 Co1 2.171 . S S1 C3 1.646 . D C1 H1 1.082 . S C2 H2 1.080 . S