# 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_email Gaosong@pku.edu.cn _publ_contact_author_name 'Song Gao' loop_ _publ_author_name 'Jing Zhang' 'Song Gao' 'Xi-Xiang Zhang' 'Zhe-Ming Wang' 'Chi-Ming Che' data_CoPymO-complex3 _database_code_depnum_ccdc_archive 'CCDC 221189' #TrackingRef '- CoPymO-revised.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C2 H1.50 Co0.25 N O0.50' _chemical_formula_weight 62.27 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I-42d loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' _cell_length_a 7.4098(10) _cell_length_b 7.4098(10) _cell_length_c 17.084(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 938.0(3) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1683 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.5 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.764 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 1.812 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.6326 _exptl_absorpt_correction_T_max 0.7866 _exptl_absorpt_process_details 'SADABS; Sheldrick 1996' _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 3002 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.52 _reflns_number_total 541 _reflns_number_gt 459 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0358P)^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 SHELXL _refine_ls_extinction_coef 0.0035(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(5) _refine_ls_number_reflns 541 _refine_ls_number_parameters 37 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0681 _refine_ls_wR_factor_gt 0.0660 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 Co Co 0.5000 0.5000 0.0000 0.0356(3) Uani 1 4 d S . . C1 C 0.5626(6) 0.2500 0.1250 0.0421(11) Uani 1 2 d S . . C2 C 0.9310(6) 0.2500 0.1250 0.0786(19) Uani 1 2 d S . . H2 H 1.0566 0.2500 0.1250 0.094 Uiso 1 2 calc SR . . C3 C 0.8333(5) 0.3305(6) 0.0670(2) 0.0599(10) Uani 1 1 d . . . H3 H 0.8953 0.3836 0.0256 0.072 Uiso 1 1 calc R . . N1 N 0.6550(3) 0.3370(4) 0.06647(12) 0.0408(6) Uani 1 1 d . . . O1 O 0.3960(4) 0.2500 0.1250 0.0635(12) Uani 1 2 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 Co 0.0415(3) 0.0415(3) 0.0237(3) 0.000 0.000 0.000 C1 0.039(2) 0.060(3) 0.028(2) 0.018(2) 0.000 0.000 C2 0.029(2) 0.116(5) 0.091(4) 0.043(4) 0.000 0.000 C3 0.0358(17) 0.080(3) 0.064(2) 0.0310(19) 0.0099(16) -0.0041(18) N1 0.0304(13) 0.0587(16) 0.0334(12) 0.0145(12) 0.0008(11) -0.0022(11) O1 0.0282(18) 0.113(3) 0.049(2) 0.024(3) 0.000 0.000 _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 Co N1 2.017(2) 3_565 ? Co N1 2.017(2) 4_655 ? Co N1 2.017(2) . ? Co N1 2.017(2) 2_665 ? C1 O1 1.234(5) . ? C1 N1 1.373(3) 14_454 ? C1 N1 1.373(3) . ? C2 C3 1.365(4) 14_454 ? C2 C3 1.365(4) . ? C3 N1 1.322(4) . ? 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 Co N1 111.47(13) 3_565 4_655 ? N1 Co N1 108.48(6) 3_565 . ? N1 Co N1 108.48(6) 4_655 . ? N1 Co N1 108.48(6) 3_565 2_665 ? N1 Co N1 108.48(6) 4_655 2_665 ? N1 Co N1 111.47(13) . 2_665 ? O1 C1 N1 119.9(2) . 14_454 ? O1 C1 N1 119.9(2) . . ? N1 C1 N1 120.1(4) 14_454 . ? C3 C2 C3 115.9(4) 14_454 . ? N1 C3 C2 123.4(3) . . ? C3 N1 C1 118.5(3) . . ? C3 N1 Co 126.5(2) . . ? C1 N1 Co 114.0(2) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.361 _refine_diff_density_min -0.294 _refine_diff_density_rms 0.060 data_CopymS-complex-2 _database_code_depnum_ccdc_archive 'CCDC 844805' #TrackingRef '- copyms-revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H6 Co N4 S2' _chemical_formula_weight 281.22 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P2(1)2(1)2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.7915(3) _cell_length_b 7.7915(3) _cell_length_c 16.5088(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1002.21(8) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 49188 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 27.485 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.864 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 564 _exptl_absorpt_coefficient_mu 2.095 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6119 _exptl_absorpt_correction_T_max 0.8179 _exptl_absorpt_process_details '(Blessing, 1995, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'NONIUS KappaCCD' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 0.76 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2297 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0824 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.60 _diffrn_reflns_theta_max 27.45 _reflns_number_total 1255 _reflns_number_gt 909 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD (Nonius B. V., 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _publ_section_references ; collect: "Collect" data collection software, Nonius B.V., Delft, The Netherlands, 1998. HKL Scalepack & HKL Denzo: Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet, Eds., Academic Press. absorption correction: R.H. Blessing (1995) Acta Cryst. A51, 33-37. R.H. Blessing (1997) J.Appl. Cryst. 30, 421-426. maXus: S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland "maXus: a computer program for the solution and refinement of crystal structures from diffraction data", University of Glasgow, Scotland, UK, Nonius BV, Delft, The Netherlands and MacScience Co. Ltd., Yokohama, Japan (1998). Sheldrick, G. M. (1998). SHELXTL Version 5.1. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1997). SHELX-97. PC Version. University of Goettingen, Germany. ; _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^)+(0.0322P)^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 SHELXL _refine_ls_extinction_coef 0.0059(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.48(4) _refine_ls_number_reflns 1255 _refine_ls_number_parameters 137 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.0611 _refine_ls_wR_factor_gt 0.0523 _refine_ls_goodness_of_fit_ref 0.874 _refine_ls_restrained_S_all 0.874 _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 0.08183(13) 0.80958(13) 0.37295(7) 0.0340(3) Uani 1 1 d . . . S1 S -0.1612(2) 0.5964(3) 0.24110(12) 0.0467(5) Uani 1 1 d . . . S2 S -0.1134(3) 0.8953(3) 0.54221(11) 0.0452(5) Uani 1 1 d . . . N1 N 0.1669(8) 0.6686(7) 0.2739(3) 0.0365(15) Uani 1 1 d . . . N2 N 0.1081(8) 0.4738(7) 0.1657(3) 0.0371(14) Uani 1 1 d . . . N3 N -0.0435(6) 0.6325(7) 0.4456(3) 0.0338(16) Uani 1 1 d . . . N4 N -0.2337(7) 0.5796(7) 0.5549(3) 0.0328(14) Uani 1 1 d . . . C1 C 0.0512(9) 0.5813(9) 0.2266(4) 0.0362(17) Uani 1 1 d . . . C2 C 0.3332(10) 0.6574(10) 0.2543(4) 0.044(2) Uani 1 1 d . . . H2 H 0.4119 0.7204 0.2845 0.053 Uiso 1 1 calc R . . C3 C 0.3928(10) 0.5591(10) 0.1931(4) 0.048(2) Uani 1 1 d . . . H3 H 0.5088 0.5568 0.1798 0.058 Uiso 1 1 calc R . . C4 C 0.2748(10) 0.4630(10) 0.1512(4) 0.0398(19) Uani 1 1 d . . . H4 H 0.3133 0.3879 0.1114 0.048 Uiso 1 1 calc R . . C5 C -0.1321(8) 0.6885(10) 0.5117(4) 0.0335(17) Uani 1 1 d . . . C6 C -0.0481(9) 0.4650(9) 0.4286(4) 0.0418(19) Uani 1 1 d . . . H6 H 0.0134 0.4257 0.3840 0.050 Uiso 1 1 calc R . . C7 C -0.1382(10) 0.3489(9) 0.4731(4) 0.044(2) Uani 1 1 d . . . H7 H -0.1345 0.2321 0.4616 0.053 Uiso 1 1 calc R . . C8 C -0.2344(9) 0.4118(9) 0.5355(4) 0.0384(18) Uani 1 1 d . . . H8 H -0.3022 0.3367 0.5654 0.046 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 Co1 0.0353(6) 0.0393(6) 0.0275(4) 0.0012(5) -0.0010(5) -0.0006(5) S1 0.0342(10) 0.0619(14) 0.0440(12) -0.0107(11) -0.0008(10) 0.0027(10) S2 0.0559(14) 0.0404(11) 0.0392(10) -0.0046(9) 0.0065(9) -0.0030(11) N1 0.035(3) 0.042(4) 0.032(3) -0.004(3) -0.004(3) -0.004(3) N2 0.041(4) 0.036(3) 0.035(3) -0.006(3) 0.000(3) -0.001(3) N3 0.037(4) 0.040(4) 0.024(3) 0.005(2) 0.005(3) 0.004(3) N4 0.031(3) 0.038(4) 0.029(3) 0.003(3) 0.005(2) -0.001(3) C1 0.042(5) 0.033(4) 0.033(4) -0.002(3) 0.002(3) 0.002(3) C2 0.039(4) 0.058(6) 0.035(4) 0.002(4) -0.001(4) -0.005(4) C3 0.033(4) 0.068(6) 0.043(4) -0.007(4) 0.010(4) -0.002(4) C4 0.039(4) 0.046(5) 0.035(4) -0.004(3) 0.009(3) 0.008(4) C5 0.030(4) 0.044(4) 0.027(3) 0.002(4) -0.005(3) -0.001(4) C6 0.052(5) 0.041(5) 0.033(4) -0.006(3) 0.005(4) 0.006(4) C7 0.060(6) 0.035(5) 0.037(4) -0.005(3) 0.009(4) 0.000(3) C8 0.044(4) 0.036(4) 0.036(4) 0.001(3) 0.002(3) -0.005(4) _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 N4 2.057(6) 4_566 ? Co1 N2 2.058(6) 3 ? Co1 N3 2.072(5) . ? Co1 N1 2.079(6) . ? S1 C1 1.676(7) . ? S2 C5 1.694(8) . ? N1 C2 1.338(8) . ? N1 C1 1.373(9) . ? N2 C4 1.323(9) . ? N2 C1 1.381(8) . ? N2 Co1 2.058(6) 3_545 ? N3 C6 1.336(8) . ? N3 C5 1.363(8) . ? N4 C8 1.346(8) . ? N4 C5 1.363(8) . ? N4 Co1 2.057(6) 4_466 ? C2 C3 1.351(10) . ? C2 H2 0.9300 . ? C3 C4 1.372(10) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C6 C7 1.361(10) . ? C6 H6 0.9300 . ? C7 C8 1.365(10) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? 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 N4 Co1 N2 114.9(2) 4_566 3 ? N4 Co1 N3 105.88(19) 4_566 . ? N2 Co1 N3 104.8(2) 3 . ? N4 Co1 N1 117.0(2) 4_566 . ? N2 Co1 N1 108.3(2) 3 . ? N3 Co1 N1 104.7(2) . . ? C2 N1 C1 117.8(6) . . ? C2 N1 Co1 122.2(5) . . ? C1 N1 Co1 120.0(5) . . ? C4 N2 C1 119.0(6) . . ? C4 N2 Co1 127.6(5) . 3_545 ? C1 N2 Co1 111.8(5) . 3_545 ? C6 N3 C5 117.9(6) . . ? C6 N3 Co1 122.8(4) . . ? C5 N3 Co1 119.3(5) . . ? C8 N4 C5 118.9(6) . . ? C8 N4 Co1 122.8(5) . 4_466 ? C5 N4 Co1 116.6(5) . 4_466 ? N1 C1 N2 120.2(6) . . ? N1 C1 S1 122.2(5) . . ? N2 C1 S1 117.6(6) . . ? N1 C2 C3 123.4(8) . . ? N1 C2 H2 118.3 . . ? C3 C2 H2 118.3 . . ? C2 C3 C4 117.1(7) . . ? C2 C3 H3 121.4 . . ? C4 C3 H3 121.4 . . ? N2 C4 C3 122.1(6) . . ? N2 C4 H4 118.9 . . ? C3 C4 H4 118.9 . . ? N4 C5 N3 120.9(7) . . ? N4 C5 S2 119.1(5) . . ? N3 C5 S2 119.9(5) . . ? N3 C6 C7 123.4(6) . . ? N3 C6 H6 118.3 . . ? C7 C6 H6 118.3 . . ? C6 C7 C8 116.9(7) . . ? C6 C7 H7 121.5 . . ? C8 C7 H7 121.5 . . ? N4 C8 C7 121.7(7) . . ? N4 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Co1 N1 C2 -3.8(7) 4_566 . . . ? N2 Co1 N1 C2 128.0(6) 3 . . . ? N3 Co1 N1 C2 -120.6(6) . . . . ? N4 Co1 N1 C1 175.4(5) 4_566 . . . ? N2 Co1 N1 C1 -52.8(6) 3 . . . ? N3 Co1 N1 C1 58.6(5) . . . . ? N4 Co1 N3 C6 -119.9(5) 4_566 . . . ? N2 Co1 N3 C6 118.3(5) 3 . . . ? N1 Co1 N3 C6 4.4(5) . . . . ? N4 Co1 N3 C5 63.2(4) 4_566 . . . ? N2 Co1 N3 C5 -58.6(5) 3 . . . ? N1 Co1 N3 C5 -172.5(4) . . . . ? C2 N1 C1 N2 5.8(10) . . . . ? Co1 N1 C1 N2 -173.5(4) . . . . ? C2 N1 C1 S1 -175.7(5) . . . . ? Co1 N1 C1 S1 5.1(8) . . . . ? C4 N2 C1 N1 -3.4(10) . . . . ? Co1 N2 C1 N1 163.6(5) 3_545 . . . ? C4 N2 C1 S1 178.0(5) . . . . ? Co1 N2 C1 S1 -15.0(7) 3_545 . . . ? C1 N1 C2 C3 -3.0(11) . . . . ? Co1 N1 C2 C3 176.2(5) . . . . ? N1 C2 C3 C4 -2.1(11) . . . . ? C1 N2 C4 C3 -2.0(11) . . . . ? Co1 N2 C4 C3 -166.7(6) 3_545 . . . ? C2 C3 C4 N2 4.7(11) . . . . ? C8 N4 C5 N3 5.5(9) . . . . ? Co1 N4 C5 N3 -160.2(5) 4_466 . . . ? C8 N4 C5 S2 -173.2(5) . . . . ? Co1 N4 C5 S2 21.0(6) 4_466 . . . ? C6 N3 C5 N4 -5.5(8) . . . . ? Co1 N3 C5 N4 171.6(4) . . . . ? C6 N3 C5 S2 173.3(5) . . . . ? Co1 N3 C5 S2 -9.7(7) . . . . ? C5 N3 C6 C7 0.9(10) . . . . ? Co1 N3 C6 C7 -176.0(5) . . . . ? N3 C6 C7 C8 3.4(11) . . . . ? C5 N4 C8 C7 -1.0(9) . . . . ? Co1 N4 C8 C7 163.8(5) 4_466 . . . ? C6 C7 C8 N4 -3.3(10) . . . . ? _diffrn_measured_fraction_theta_max 0.542 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.542 _refine_diff_density_max 0.258 _refine_diff_density_min -0.292 _refine_diff_density_rms 0.068 data_MnpymS-complex1 _database_code_depnum_ccdc_archive 'CCDC 844806' #TrackingRef '- mnpyms-revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H12 Mn2 N8 S4' _chemical_formula_weight 554.46 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.8413(5) _cell_length_b 17.1764(10) _cell_length_c 7.8467(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.0340(10) _cell_angle_gamma 90.00 _cell_volume 1050.98(11) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3763 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 27.36 _exptl_crystal_description Block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 1.621 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6780 _exptl_absorpt_correction_T_max 0.8547 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 6170 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 27.42 _reflns_number_total 3480 _reflns_number_gt 3440 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0396P)^2^+0.0284P] 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 H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.66(2) _refine_ls_number_reflns 3480 _refine_ls_number_parameters 272 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0275 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0672 _refine_ls_wR_factor_gt 0.0669 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 0.0738(5) 0.2665(2) 0.6812(5) 0.0254(8) Uani 1 1 d . . . C2 C -0.0213(6) 0.1893(3) 0.4484(6) 0.0392(11) Uani 1 1 d . . . H2 H -0.0832 0.1468 0.4017 0.047 Uiso 1 1 calc R . . C3 C 0.0661(8) 0.2361(3) 0.3425(6) 0.0478(13) Uani 1 1 d . . . H3 H 0.0678 0.2247 0.2268 0.057 Uiso 1 1 calc R . . C4 C 0.1485(7) 0.2989(3) 0.4145(6) 0.0392(11) Uani 1 1 d . . . H4 H 0.2036 0.3322 0.3445 0.047 Uiso 1 1 calc R . . C5 C -0.4331(5) 0.3088(2) 0.8388(5) 0.0252(8) Uani 1 1 d . . . C6 C -0.3775(6) 0.2710(3) 1.1220(6) 0.0361(10) Uani 1 1 d . . . H6 H -0.3267 0.2370 1.2046 0.043 Uiso 1 1 calc R . . C7 C -0.4715(7) 0.3328(3) 1.1729(6) 0.0372(11) Uani 1 1 d . . . H7 H -0.4801 0.3429 1.2881 0.045 Uiso 1 1 calc R . . C8 C -0.5518(6) 0.3785(3) 1.0465(6) 0.0336(10) Uani 1 1 d . . . H8 H -0.6208 0.4191 1.0776 0.040 Uiso 1 1 calc R . . C9 C 0.3281(5) 0.5285(2) 0.3945(5) 0.0245(8) Uani 1 1 d . . . C10 C 0.6091(6) 0.4957(3) 0.4770(6) 0.0370(10) Uani 1 1 d . . . H10 H 0.6892 0.4624 0.5343 0.044 Uiso 1 1 calc R . . C11 C 0.6665(6) 0.5569(3) 0.3855(7) 0.0445(12) Uani 1 1 d . . . H11 H 0.7827 0.5656 0.3795 0.053 Uiso 1 1 calc R . . C12 C 0.5429(6) 0.6045(3) 0.3034(7) 0.0387(11) Uani 1 1 d . . . H12 H 0.5780 0.6473 0.2436 0.046 Uiso 1 1 calc R . . C13 C 0.1548(5) 0.5447(2) 0.8991(5) 0.0252(8) Uani 1 1 d . . . C14 C -0.0762(6) 0.4614(3) 0.8464(7) 0.0384(11) Uani 1 1 d . . . H14 H -0.1233 0.4154 0.8001 0.046 Uiso 1 1 calc R . . C15 C -0.1769(6) 0.5103(3) 0.9304(7) 0.0430(12) Uani 1 1 d . . . H15 H -0.2922 0.4996 0.9373 0.052 Uiso 1 1 calc R . . C16 C -0.1002(6) 0.5760(3) 1.0044(7) 0.0378(11) Uani 1 1 d . . . H16 H -0.1655 0.6097 1.0639 0.045 Uiso 1 1 calc R . . Mn1 Mn -0.19022(8) 0.17983(4) 0.82074(8) 0.02582(13) Uani 1 1 d . . . Mn2 Mn 0.28711(8) 0.42701(4) 0.67773(8) 0.02614(14) Uani 1 1 d . . . N1 N -0.0183(5) 0.20371(19) 0.6136(5) 0.0278(7) Uani 1 1 d . . . N2 N 0.1547(5) 0.3159(2) 0.5825(4) 0.0290(8) Uani 1 1 d . . . N3 N -0.3571(5) 0.2584(2) 0.9564(5) 0.0300(8) Uani 1 1 d . . . N4 N -0.5356(5) 0.3677(2) 0.8804(5) 0.0277(7) Uani 1 1 d . . . N5 N 0.4433(5) 0.4823(2) 0.4865(5) 0.0307(8) Uani 1 1 d . . . N6 N 0.3747(4) 0.5921(2) 0.3053(5) 0.0277(8) Uani 1 1 d . . . N7 N 0.0867(5) 0.4776(2) 0.8287(5) 0.0290(8) Uani 1 1 d . . . N8 N 0.0655(5) 0.5931(2) 0.9935(5) 0.0269(7) Uani 1 1 d . . . S1 S 0.07690(16) 0.27873(6) 0.89672(14) 0.0348(3) Uani 1 1 d . . . S2 S -0.39082(17) 0.29498(7) 0.63191(14) 0.0356(3) Uani 1 1 d . . . S3 S 0.11793(14) 0.50437(7) 0.40044(16) 0.0357(3) Uani 1 1 d . . . S4 S 0.35979(15) 0.56593(7) 0.85966(16) 0.0329(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 C1 0.024(2) 0.0236(19) 0.029(2) -0.0005(16) 0.0030(15) 0.0004(16) C2 0.052(3) 0.029(2) 0.036(2) -0.0072(19) 0.000(2) -0.009(2) C3 0.077(4) 0.043(3) 0.024(2) 0.002(2) 0.007(2) -0.011(3) C4 0.055(3) 0.032(2) 0.032(2) 0.0030(19) 0.014(2) -0.004(2) C5 0.0246(19) 0.0219(19) 0.029(2) 0.0013(16) 0.0000(15) -0.0025(16) C6 0.046(3) 0.031(2) 0.030(2) 0.0059(19) -0.0010(19) 0.004(2) C7 0.050(3) 0.040(3) 0.021(2) -0.0046(19) 0.0021(18) 0.002(2) C8 0.038(3) 0.030(2) 0.033(2) -0.0037(19) 0.0064(18) 0.008(2) C9 0.030(2) 0.0227(19) 0.0210(18) -0.0037(15) 0.0019(15) 0.0028(15) C10 0.030(2) 0.043(3) 0.038(2) 0.004(2) -0.0009(18) 0.012(2) C11 0.023(2) 0.048(3) 0.061(3) 0.007(3) 0.003(2) 0.001(2) C12 0.034(2) 0.033(2) 0.050(3) 0.009(2) 0.009(2) -0.001(2) C13 0.029(2) 0.0216(19) 0.025(2) 0.0040(15) -0.0007(15) 0.0002(16) C14 0.039(3) 0.029(2) 0.044(3) 0.000(2) -0.010(2) -0.006(2) C15 0.026(2) 0.044(3) 0.059(3) -0.003(2) 0.003(2) -0.006(2) C16 0.031(2) 0.038(3) 0.044(3) -0.004(2) 0.006(2) 0.002(2) Mn1 0.0268(3) 0.0208(3) 0.0298(3) -0.0001(2) 0.0030(2) -0.0024(2) Mn2 0.0301(3) 0.0211(3) 0.0270(3) 0.0015(3) 0.0017(2) 0.0010(3) N1 0.0321(19) 0.0205(16) 0.0302(18) -0.0011(14) 0.0008(14) -0.0049(14) N2 0.035(2) 0.0241(18) 0.0287(18) 0.0015(15) 0.0071(14) -0.0026(15) N3 0.036(2) 0.0226(17) 0.031(2) 0.0038(14) 0.0018(15) 0.0025(15) N4 0.0298(19) 0.0242(17) 0.0288(18) -0.0020(14) 0.0017(13) 0.0034(14) N5 0.0341(19) 0.0281(17) 0.0299(18) 0.0043(14) 0.0034(14) 0.0076(15) N6 0.0270(18) 0.0261(18) 0.0303(19) 0.0065(14) 0.0041(14) 0.0038(15) N7 0.034(2) 0.0222(16) 0.0301(19) -0.0044(14) -0.0004(15) -0.0002(15) N8 0.0290(18) 0.0220(16) 0.0296(18) -0.0013(14) 0.0020(14) 0.0048(14) S1 0.0484(7) 0.0315(6) 0.0244(5) 0.0001(4) 0.0033(4) -0.0142(5) S2 0.0464(7) 0.0347(6) 0.0263(5) 0.0020(4) 0.0073(4) 0.0079(5) S3 0.0270(5) 0.0328(6) 0.0470(7) 0.0102(5) 0.0020(5) -0.0008(5) S4 0.0298(6) 0.0286(5) 0.0417(6) -0.0046(5) 0.0098(4) -0.0013(4) _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 N2 1.352(5) . ? C1 N1 1.372(5) . ? C1 S1 1.702(4) . ? C2 N1 1.318(6) . ? C2 C3 1.388(7) . ? C2 H2 0.9300 . ? C3 C4 1.351(7) . ? C3 H3 0.9300 . ? C4 N2 1.346(6) . ? C4 H4 0.9300 . ? C5 N4 1.352(5) . ? C5 N3 1.357(5) . ? C5 S2 1.708(4) . ? C6 N3 1.344(6) . ? C6 C7 1.375(7) . ? C6 H6 0.9300 . ? C7 C8 1.366(7) . ? C7 H7 0.9300 . ? C8 N4 1.336(6) . ? C8 H8 0.9300 . ? C9 N5 1.354(5) . ? C9 N6 1.368(5) . ? C9 S3 1.705(4) . ? C10 N5 1.330(6) . ? C10 C11 1.375(7) . ? C10 H10 0.9300 . ? C11 C12 1.376(7) . ? C11 H11 0.9300 . ? C12 N6 1.337(6) . ? C12 H12 0.9300 . ? C13 N8 1.355(5) . ? C13 N7 1.363(5) . ? C13 S4 1.708(4) . ? C14 N7 1.328(6) . ? C14 C15 1.368(8) . ? C14 H14 0.9300 . ? C15 C16 1.378(7) . ? C15 H15 0.9300 . ? C16 N8 1.344(6) . ? C16 H16 0.9300 . ? Mn1 N3 2.226(4) . ? Mn1 N8 2.237(4) 2_547 ? Mn1 N6 2.245(3) 2_546 ? Mn1 N1 2.256(4) . ? Mn1 S1 2.7140(13) . ? Mn1 S2 2.8447(13) . ? Mn2 N7 2.240(4) . ? Mn2 N4 2.244(4) 1_655 ? Mn2 N5 2.245(4) . ? Mn2 N2 2.262(4) . ? Mn2 S3 2.7664(13) . ? Mn2 S4 2.8080(13) . ? N4 Mn2 2.244(4) 1_455 ? N6 Mn1 2.245(3) 2_556 ? N8 Mn1 2.236(4) 2_557 ? 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 N2 C1 N1 122.1(4) . . ? N2 C1 S1 122.2(3) . . ? N1 C1 S1 115.7(3) . . ? N1 C2 C3 121.4(4) . . ? N1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C4 C3 C2 117.2(5) . . ? C4 C3 H3 121.4 . . ? C2 C3 H3 121.4 . . ? N2 C4 C3 123.3(4) . . ? N2 C4 H4 118.3 . . ? C3 C4 H4 118.3 . . ? N4 C5 N3 122.9(4) . . ? N4 C5 S2 120.9(3) . . ? N3 C5 S2 116.2(3) . . ? N3 C6 C7 121.8(4) . . ? N3 C6 H6 119.1 . . ? C7 C6 H6 119.1 . . ? C8 C7 C6 117.0(4) . . ? C8 C7 H7 121.5 . . ? C6 C7 H7 121.5 . . ? N4 C8 C7 122.9(4) . . ? N4 C8 H8 118.5 . . ? C7 C8 H8 118.5 . . ? N5 C9 N6 122.9(4) . . ? N5 C9 S3 115.8(3) . . ? N6 C9 S3 121.3(3) . . ? N5 C10 C11 122.5(4) . . ? N5 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C10 C11 C12 116.5(4) . . ? C10 C11 H11 121.8 . . ? C12 C11 H11 121.8 . . ? N6 C12 C11 123.2(4) . . ? N6 C12 H12 118.4 . . ? C11 C12 H12 118.4 . . ? N8 C13 N7 122.5(4) . . ? N8 C13 S4 121.2(3) . . ? N7 C13 S4 116.3(3) . . ? N7 C14 C15 122.2(5) . . ? N7 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? C14 C15 C16 117.2(4) . . ? C14 C15 H15 121.4 . . ? C16 C15 H15 121.4 . . ? N8 C16 C15 122.2(4) . . ? N8 C16 H16 118.9 . . ? C15 C16 H16 118.9 . . ? N3 Mn1 N8 109.32(13) . 2_547 ? N3 Mn1 N6 103.48(13) . 2_546 ? N8 Mn1 N6 93.29(13) 2_547 2_546 ? N3 Mn1 N1 131.30(13) . . ? N8 Mn1 N1 109.71(13) 2_547 . ? N6 Mn1 N1 102.18(13) 2_546 . ? N3 Mn1 S1 89.68(10) . . ? N8 Mn1 S1 89.97(9) 2_547 . ? N6 Mn1 S1 164.48(10) 2_546 . ? N1 Mn1 S1 62.52(9) . . ? N3 Mn1 S2 60.47(9) . . ? N8 Mn1 S2 169.33(10) 2_547 . ? N6 Mn1 S2 86.65(10) 2_546 . ? N1 Mn1 S2 80.68(9) . . ? S1 Mn1 S2 92.92(4) . . ? N7 Mn2 N4 102.59(14) . 1_655 ? N7 Mn2 N5 130.71(13) . . ? N4 Mn2 N5 108.95(14) 1_655 . ? N7 Mn2 N2 100.29(13) . . ? N4 Mn2 N2 94.56(13) 1_655 . ? N5 Mn2 N2 113.54(13) . . ? N7 Mn2 S3 85.69(10) . . ? N4 Mn2 S3 170.29(10) 1_655 . ? N5 Mn2 S3 61.41(10) . . ? N2 Mn2 S3 88.85(10) . . ? N7 Mn2 S4 61.18(10) . . ? N4 Mn2 S4 87.03(9) 1_655 . ? N5 Mn2 S4 83.39(10) . . ? N2 Mn2 S4 161.19(10) . . ? S3 Mn2 S4 92.67(4) . . ? C2 N1 C1 118.8(4) . . ? C2 N1 Mn1 136.4(3) . . ? C1 N1 Mn1 101.2(3) . . ? C4 N2 C1 117.0(4) . . ? C4 N2 Mn2 118.3(3) . . ? C1 N2 Mn2 124.6(3) . . ? C6 N3 C5 117.7(4) . . ? C6 N3 Mn1 134.1(3) . . ? C5 N3 Mn1 107.5(3) . . ? C8 N4 C5 117.4(4) . . ? C8 N4 Mn2 120.8(3) . 1_455 ? C5 N4 Mn2 120.5(3) . 1_455 ? C10 N5 C9 118.0(4) . . ? C10 N5 Mn2 135.7(3) . . ? C9 N5 Mn2 103.0(3) . . ? C12 N6 C9 116.7(4) . . ? C12 N6 Mn1 118.6(3) . 2_556 ? C9 N6 Mn1 124.5(3) . 2_556 ? C14 N7 C13 118.3(4) . . ? C14 N7 Mn2 135.2(3) . . ? C13 N7 Mn2 106.0(3) . . ? C16 N8 C13 117.4(4) . . ? C16 N8 Mn1 117.6(3) . 2_557 ? C13 N8 Mn1 123.3(3) . 2_557 ? C1 S1 Mn1 76.94(14) . . ? C5 S2 Mn1 75.74(15) . . ? C9 S3 Mn2 75.74(14) . . ? C13 S4 Mn2 76.49(15) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.280 _refine_diff_density_min -0.185 _refine_diff_density_rms 0.050