# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Bu, Xian-He' _publ_contact_author_email buxh@nankai.edu.cn _publ_section_title ; Synthesis, Structure and Magnetic Properties of Two New Azido-CoII Coordination Architectures: from Ferromagnetic Coupling to Single-Chain-Magnets ; _publ_author_name 'Xian-He Bu' # Attachment '- cif new.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 715892' #TrackingRef '- cif new.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H5 Co N5 O3' _chemical_formula_weight 242.07 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 Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.048(4) _cell_length_b 7.100(3) _cell_length_c 8.112(4) _cell_angle_alpha 103.814(7) _cell_angle_beta 95.828(8) _cell_angle_gamma 103.003(7) _cell_volume 378.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 1191 _cell_measurement_theta_min 2.62 _cell_measurement_theta_max 26.35 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.122 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 242 _exptl_absorpt_coefficient_mu 2.252 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.615 _exptl_absorpt_correction_T_max 0.730 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% none _diffrn_reflns_number 1872 _diffrn_reflns_av_R_equivalents 0.0150 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 25.02 _reflns_number_total 1344 _reflns_number_gt 1170 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _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^)+(0.0525P)^2^+0.2115P] 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 1344 _refine_ls_number_parameters 135 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0829 _refine_ls_wR_factor_gt 0.0792 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.55659(6) 0.53678(6) 0.71402(5) 0.01630(17) Uani 1 1 d . . . O1 O 0.5937(3) 0.3139(3) 0.8331(3) 0.0212(5) Uani 1 1 d . . . N2 N 0.3430(4) 0.1504(4) 0.4885(3) 0.0195(6) Uani 1 1 d . . . O1W O 0.6293(4) 0.7796(4) 0.9301(3) 0.0271(6) Uani 1 1 d . . . N1 N 0.4464(4) 0.3032(4) 0.4758(3) 0.0201(6) Uani 1 1 d . . . O2 O 0.8078(4) 0.1444(4) 0.9000(3) 0.0275(6) Uani 1 1 d . . . N4 N 0.8626(4) 0.5589(4) 0.7288(3) 0.0183(6) Uani 1 1 d . . . C1 C 0.9184(4) 0.4113(5) 0.7802(4) 0.0168(7) Uani 1 1 d . . . C5 C 0.7612(5) 0.2748(5) 0.8416(4) 0.0180(7) Uani 1 1 d . . . C4 C 1.0021(5) 0.6938(5) 0.6908(4) 0.0223(7) Uani 1 1 d . . . H4A H 0.9692 0.8005 0.6574 0.027 Uiso 1 1 calc R . . N3 N 0.2465(5) 0.0059(5) 0.5045(4) 0.0363(8) Uani 1 1 d . . . H1WA H 0.677(6) 0.890(7) 0.924(5) 0.037(13) Uiso 1 1 d . . . H1WB H 0.563(6) 0.782(6) 1.000(6) 0.034(12) Uiso 1 1 d . . . N5 N 1.2487(4) 0.5269(4) 0.7401(3) 0.0184(6) Uani 1 1 d . . . C3 C 1.1936(5) 0.6800(5) 0.6995(4) 0.0230(7) Uani 1 1 d . . . H3A H 1.2881 0.7807 0.6763 0.028 Uiso 1 1 calc R . . C2 C 1.1100(5) 0.3933(5) 0.7834(4) 0.0178(7) Uani 1 1 d . . . H2A H 1.1430 0.2863 0.8162 0.021 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 0.0173(3) 0.0200(3) 0.0153(3) 0.00857(17) 0.00598(16) 0.00685(17) O1 0.0208(12) 0.0280(13) 0.0189(11) 0.0124(10) 0.0077(9) 0.0064(10) N2 0.0252(15) 0.0235(16) 0.0143(13) 0.0083(11) 0.0038(11) 0.0112(13) O1W 0.0352(15) 0.0225(14) 0.0235(13) 0.0049(11) 0.0161(11) 0.0031(11) N1 0.0249(15) 0.0193(15) 0.0185(13) 0.0075(11) 0.0066(11) 0.0064(12) O2 0.0296(14) 0.0268(13) 0.0331(14) 0.0181(11) 0.0085(10) 0.0090(11) N4 0.0200(14) 0.0219(14) 0.0170(13) 0.0092(11) 0.0067(11) 0.0077(11) C1 0.0205(17) 0.0181(16) 0.0131(15) 0.0056(13) 0.0048(13) 0.0055(13) C5 0.0214(17) 0.0195(17) 0.0127(15) 0.0049(13) 0.0031(12) 0.0036(13) C4 0.0236(18) 0.0226(17) 0.0283(18) 0.0158(15) 0.0087(14) 0.0095(14) N3 0.046(2) 0.0264(17) 0.0338(18) 0.0151(15) 0.0033(15) -0.0012(15) N5 0.0198(14) 0.0222(14) 0.0156(13) 0.0060(11) 0.0055(11) 0.0083(11) C3 0.0227(17) 0.0269(18) 0.0245(17) 0.0130(14) 0.0101(14) 0.0071(14) C2 0.0232(17) 0.0186(16) 0.0138(15) 0.0052(13) 0.0043(12) 0.0084(13) _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 O1W 2.070(3) . ? Co1 O1 2.091(2) . ? Co1 N4 2.115(3) . ? Co1 N1 2.122(3) 2_666 ? Co1 N1 2.162(3) . ? Co1 N5 2.188(3) 1_455 ? O1 C5 1.271(4) . ? N2 N3 1.140(4) . ? N2 N1 1.196(4) . ? N1 Co1 2.122(3) 2_666 ? O2 C5 1.226(4) . ? N4 C4 1.326(4) . ? N4 C1 1.337(4) . ? C1 C2 1.383(4) . ? C1 C5 1.508(4) . ? C4 C3 1.371(5) . ? N5 C3 1.332(4) . ? N5 C2 1.339(4) . ? N5 Co1 2.188(3) 1_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 O1W Co1 O1 98.66(11) . . ? O1W Co1 N4 87.04(11) . . ? O1 Co1 N4 77.13(9) . . ? O1W Co1 N1 98.28(12) . 2_666 ? O1 Co1 N1 159.91(10) . 2_666 ? N4 Co1 N1 93.07(10) . 2_666 ? O1W Co1 N1 171.36(10) . . ? O1 Co1 N1 88.02(10) . . ? N4 Co1 N1 99.86(10) . . ? N1 Co1 N1 76.30(12) 2_666 . ? O1W Co1 N5 86.13(10) . 1_455 ? O1 Co1 N5 99.03(9) . 1_455 ? N4 Co1 N5 171.56(9) . 1_455 ? N1 Co1 N5 92.81(10) 2_666 1_455 ? N1 Co1 N5 87.42(10) . 1_455 ? C5 O1 Co1 117.43(18) . . ? N3 N2 N1 178.4(3) . . ? N2 N1 Co1 133.1(2) . 2_666 ? N2 N1 Co1 115.4(2) . . ? Co1 N1 Co1 103.70(12) 2_666 . ? C4 N4 C1 116.8(3) . . ? C4 N4 Co1 129.2(2) . . ? C1 N4 Co1 113.94(19) . . ? N4 C1 C2 121.5(3) . . ? N4 C1 C5 115.2(3) . . ? C2 C1 C5 123.2(3) . . ? O2 C5 O1 126.7(3) . . ? O2 C5 C1 117.9(3) . . ? O1 C5 C1 115.3(3) . . ? N4 C4 C3 121.6(3) . . ? C3 N5 C2 116.5(3) . . ? C3 N5 Co1 112.1(2) . 1_655 ? C2 N5 Co1 131.4(2) . 1_655 ? N5 C3 C4 122.1(3) . . ? N5 C2 C1 121.2(3) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.538 _refine_diff_density_min -0.763 _refine_diff_density_rms 0.090 data_2 _database_code_depnum_ccdc_archive 'CCDC 715893' #TrackingRef '- cif new.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C5 H3 Co N8 Na O2' _chemical_formula_weight 289.07 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' Na Na 0.0362 0.0249 '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 Monoclinic _symmetry_space_group_name_H-M 'C2/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 29.219(6) _cell_length_b 10.655(2) _cell_length_c 6.2540(13) _cell_angle_alpha 90.00 _cell_angle_beta 96.92(3) _cell_angle_gamma 90.00 _cell_volume 1932.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7352 _cell_measurement_theta_min 3.28 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.987 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 1.824 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.640 _exptl_absorpt_correction_T_max 0.733 _exptl_absorpt_process_details SADABS _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 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% none _diffrn_reflns_number 7647 _diffrn_reflns_av_R_equivalents 0.1368 _diffrn_reflns_av_sigmaI/netI 0.0986 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1711 _reflns_number_gt 1210 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _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^)+(0.0500P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1711 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1214 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.1435 _refine_ls_wR_factor_gt 0.1282 _refine_ls_goodness_of_fit_ref 1.151 _refine_ls_restrained_S_all 1.151 _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 0.35465(3) 0.56858(8) 0.24187(15) 0.0254(3) Uani 1 1 d . . . Na2 Na 0.24325(8) 0.5769(2) 0.1830(4) 0.0290(7) Uani 1 1 d . . . O2 O 0.30757(14) 0.7082(4) 0.1729(7) 0.0221(11) Uani 1 1 d . . . N7 N 0.39392(18) 0.7334(5) 0.3437(8) 0.0223(13) Uani 1 1 d . . . N4 N 0.30760(19) 0.4374(5) 0.0771(9) 0.0282(14) Uani 1 1 d . . . N1 N 0.38942(18) 0.5473(5) -0.0294(9) 0.0278(15) Uani 1 1 d . . . N5 N 0.30741(19) 0.3300(5) 0.1358(9) 0.0244(14) Uani 1 1 d . . . C5 C 0.4380(2) 0.7454(7) 0.4237(12) 0.0345(19) Uani 1 1 d . . . H5A H 0.4556 0.6739 0.4579 0.041 Uiso 1 1 calc R . . C2 C 0.3696(2) 0.8399(6) 0.2989(11) 0.0238(16) Uani 1 1 d . . . N8 N 0.4350(2) 0.9680(6) 0.4129(10) 0.0353(16) Uani 1 1 d . . . C3 C 0.3906(3) 0.9563(6) 0.3341(11) 0.0313(18) Uani 1 1 d . . . H3A H 0.3733 1.0284 0.3017 0.038 Uiso 1 1 calc R . . C4 C 0.4581(2) 0.8628(7) 0.4570(12) 0.036(2) Uani 1 1 d . . . H4A H 0.4890 0.8676 0.5126 0.043 Uiso 1 1 calc R . . N2 N 0.4247(2) 0.5999(7) -0.0536(11) 0.050(2) Uani 1 1 d . . . N3 N 0.4588(3) 0.6482(10) -0.0691(14) 0.114(4) Uani 1 1 d . . . N6 N 0.3072(2) 0.2255(6) 0.1795(10) 0.0418(18) Uani 1 1 d . . . C1 C 0.3194(2) 0.8209(6) 0.2030(10) 0.0223(16) Uani 1 1 d . . . O1 O 0.29527(15) 0.9156(4) 0.1651(7) 0.0293(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 Co1 0.0242(5) 0.0172(5) 0.0332(6) -0.0018(5) -0.0028(4) 0.0027(5) Na2 0.0267(15) 0.0248(15) 0.0356(16) 0.0011(13) 0.0043(12) -0.0013(13) O2 0.024(3) 0.014(2) 0.027(3) 0.002(2) 0.000(2) -0.001(2) N7 0.021(3) 0.020(3) 0.024(3) 0.001(2) -0.004(3) 0.000(3) N4 0.032(3) 0.020(3) 0.030(4) 0.004(3) -0.004(3) -0.001(3) N1 0.020(3) 0.034(4) 0.030(4) -0.010(3) 0.004(3) -0.007(3) N5 0.028(3) 0.021(4) 0.025(3) -0.003(3) 0.006(3) 0.000(3) C5 0.027(4) 0.037(5) 0.039(5) -0.002(4) 0.000(4) 0.007(4) C2 0.028(4) 0.018(3) 0.026(4) 0.003(3) 0.008(3) 0.005(3) N8 0.023(4) 0.034(4) 0.047(4) -0.003(3) 0.000(3) -0.008(3) C3 0.044(5) 0.018(4) 0.033(5) 0.003(3) 0.010(4) 0.004(3) C4 0.021(4) 0.039(5) 0.045(5) -0.003(4) -0.006(4) -0.005(4) N2 0.042(4) 0.072(5) 0.037(4) -0.013(4) 0.002(3) -0.026(4) N3 0.094(7) 0.182(11) 0.072(7) -0.037(7) 0.034(6) -0.103(8) N6 0.068(5) 0.023(4) 0.037(4) 0.004(3) 0.015(4) -0.009(4) C1 0.031(4) 0.020(4) 0.017(4) -0.002(3) 0.006(3) -0.001(3) O1 0.031(3) 0.018(3) 0.036(3) 0.001(2) -0.005(2) 0.004(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 Co1 O2 2.037(4) . ? Co1 N1 2.062(5) 6_566 ? Co1 N1 2.092(6) . ? Co1 N4 2.137(5) . ? Co1 N7 2.152(5) . ? Co1 Na2 3.233(3) . ? Na2 O1 2.319(5) 4_545 ? Na2 O1 2.329(5) 7_565 ? Na2 O2 2.350(5) . ? Na2 N6 2.394(7) 4 ? Na2 N4 2.546(6) . ? Na2 N4 2.918(6) 6_566 ? Na2 C1 3.050(7) 7_565 ? Na2 Na2 3.530(2) 6_565 ? Na2 Na2 3.530(2) 6_566 ? O2 C1 1.258(7) . ? N7 C5 1.330(8) . ? N7 C2 1.350(8) . ? N4 N5 1.201(7) . ? N4 Na2 2.918(6) 6_565 ? N1 N2 1.199(8) . ? N1 Co1 2.062(5) 6_565 ? N5 N6 1.146(7) . ? C5 C4 1.387(9) . ? C2 C3 1.389(9) . ? C2 C1 1.529(9) . ? N8 C4 1.320(8) . ? N8 C3 1.336(8) . ? N2 N3 1.135(9) . ? N6 Na2 2.394(7) 4_545 ? C1 O1 1.238(7) . ? C1 Na2 3.050(7) 7_565 ? O1 Na2 2.319(5) 4 ? O1 Na2 2.329(5) 7_565 ? 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 O2 Co1 N1 148.0(2) . 6_566 ? O2 Co1 N1 106.8(2) . . ? N1 Co1 N1 104.5(2) 6_566 . ? O2 Co1 N4 89.83(19) . . ? N1 Co1 N4 100.2(2) 6_566 . ? N1 Co1 N4 83.4(2) . . ? O2 Co1 N7 77.81(18) . . ? N1 Co1 N7 94.8(2) 6_566 . ? N1 Co1 N7 92.0(2) . . ? N4 Co1 N7 165.0(2) . . ? O2 Co1 Na2 46.44(12) . . ? N1 Co1 Na2 120.02(16) 6_566 . ? N1 Co1 Na2 119.43(16) . . ? N4 Co1 Na2 51.86(16) . . ? N7 Co1 Na2 120.33(15) . . ? O1 Na2 O1 101.81(18) 4_545 7_565 ? O1 Na2 O2 151.80(18) 4_545 . ? O1 Na2 O2 104.62(17) 7_565 . ? O1 Na2 N6 89.6(2) 4_545 4 ? O1 Na2 N6 93.6(2) 7_565 4 ? O2 Na2 N6 98.3(2) . 4 ? O1 Na2 N4 94.82(19) 4_545 . ? O1 Na2 N4 93.78(19) 7_565 . ? O2 Na2 N4 73.90(18) . . ? N6 Na2 N4 170.4(2) 4 . ? O1 Na2 N4 84.88(17) 4_545 6_566 ? O1 Na2 N4 168.84(19) 7_565 6_566 ? O2 Na2 N4 67.52(16) . 6_566 ? N6 Na2 N4 95.4(2) 4 6_566 ? N4 Na2 N4 76.62(16) . 6_566 ? O1 Na2 C1 108.30(18) 4_545 7_565 ? O1 Na2 C1 21.75(16) 7_565 7_565 ? O2 Na2 C1 99.90(18) . 7_565 ? N6 Na2 C1 73.2(2) 4 7_565 ? N4 Na2 C1 113.2(2) . 7_565 ? N4 Na2 C1 162.05(19) 6_566 7_565 ? O1 Na2 Co1 117.70(14) 4_545 . ? O1 Na2 Co1 118.30(15) 7_565 . ? O2 Na2 Co1 38.91(11) . . ? N6 Na2 Co1 129.26(18) 4 . ? N4 Na2 Co1 41.30(13) . . ? N4 Na2 Co1 50.58(12) 6_566 . ? C1 Na2 Co1 126.88(15) 7_565 . ? O1 Na2 Na2 94.06(16) 4_545 6_565 ? O1 Na2 Na2 40.49(12) 7_565 6_565 ? O2 Na2 Na2 99.62(12) . 6_565 ? N6 Na2 Na2 133.71(17) 4 6_565 ? N4 Na2 Na2 54.54(14) . 6_565 ? N4 Na2 Na2 130.94(14) 6_566 6_565 ? C1 Na2 Na2 61.88(13) 7_565 6_565 ? Co1 Na2 Na2 88.89(6) . 6_565 ? O1 Na2 Na2 40.68(13) 4_545 6_566 ? O1 Na2 Na2 142.43(14) 7_565 6_566 ? O2 Na2 Na2 112.67(12) . 6_566 ? N6 Na2 Na2 85.59(16) 4 6_566 ? N4 Na2 Na2 92.20(15) . 6_566 ? N4 Na2 Na2 45.29(12) 6_566 6_566 ? C1 Na2 Na2 143.40(13) 7_565 6_566 ? Co1 Na2 Na2 89.65(6) . 6_566 ? Na2 Na2 Na2 124.71(14) 6_565 6_566 ? C1 O2 Co1 119.9(4) . . ? C1 O2 Na2 140.5(4) . . ? Co1 O2 Na2 94.66(17) . . ? C5 N7 C2 117.3(6) . . ? C5 N7 Co1 130.3(5) . . ? C2 N7 Co1 112.1(4) . . ? N5 N4 Co1 120.1(4) . . ? N5 N4 Na2 116.5(5) . . ? Co1 N4 Na2 86.8(2) . . ? N5 N4 Na2 100.5(4) . 6_565 ? Co1 N4 Na2 138.8(2) . 6_565 ? Na2 N4 Na2 80.17(16) . 6_565 ? N2 N1 Co1 123.5(5) . 6_565 ? N2 N1 Co1 124.1(5) . . ? Co1 N1 Co1 112.4(3) 6_565 . ? N6 N5 N4 176.0(7) . . ? N7 C5 C4 121.1(7) . . ? N7 C2 C3 120.3(6) . . ? N7 C2 C1 115.2(5) . . ? C3 C2 C1 124.4(6) . . ? C4 N8 C3 116.5(6) . . ? N8 C3 C2 122.2(6) . . ? N8 C4 C5 122.6(6) . . ? N3 N2 N1 177.4(10) . . ? N5 N6 Na2 138.5(6) . 4_545 ? O1 C1 O2 127.5(6) . . ? O1 C1 C2 117.7(6) . . ? O2 C1 C2 114.8(6) . . ? O1 C1 Na2 44.2(3) . 7_565 ? O2 C1 Na2 95.4(4) . 7_565 ? C2 C1 Na2 136.0(4) . 7_565 ? C1 O1 Na2 145.0(4) . 4 ? C1 O1 Na2 114.1(4) . 7_565 ? Na2 O1 Na2 98.83(18) 4 7_565 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.425 _refine_diff_density_min -0.403 _refine_diff_density_rms 0.112