#------------------------------------------------------------------------------ #$Date: 2014-08-08 02:26:41 +0300 (Fri, 08 Aug 2014) $ #$Revision: 121600 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/21/67/7216773.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7216773 loop_ _publ_author_name 'Singh, Namita' 'Anantharaman, Ganapathi' _publ_section_title ; Structural diversity and luminescence properties of coordination polymers based on mixed ligands, 2,5-bis(imidazol-1-yl)thiophene (thim2) and aromatic multicarboxylates ; _journal_issue 34 _journal_name_full CrystEngComm _journal_page_first 7914 _journal_paper_doi 10.1039/C4CE00927D _journal_volume 16 _journal_year 2014 _chemical_formula_moiety 'C24 H20 Co N4 O7 S' _chemical_formula_sum 'C24 H20 Co N4 O7 S' _chemical_formula_weight 567.43 _chemical_name_common 'Coordination polymer' _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 108.09(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 28.205(6) _cell_length_b 12.181(2) _cell_length_c 15.442(3) _cell_measurement_reflns_used 3292 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.74 _cell_measurement_theta_min 2.44 _cell_volume 5043.1(19) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0451 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12911 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.84 _exptl_absorpt_coefficient_mu 0.815 _exptl_absorpt_correction_T_max 0.9604 _exptl_absorpt_correction_T_min 0.9377 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details sadabs _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2328 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _platon_squeeze_details ; ; _refine_diff_density_max 0.379 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 316 _refine_ls_number_reflns 4442 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0431 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+6.2433P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1155 _refine_ls_wR_factor_ref 0.1334 _reflns_number_gt 3561 _reflns_number_total 4442 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c4ce00927d2.cif _[local]_cod_data_source_block 24marb _[local]_cod_cif_authors_sg_H-M C2/c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius Adding full bibliography for 7216769--7216775.cif. ; _cod_original_cell_volume 5043.1(17) _cod_database_code 7216773 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' 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 Co1 Co 0.140241(16) 1.24261(3) 0.47233(3) 0.02088(16) Uani 1 1 d . S1 S 0.17294(3) 0.72210(7) 0.40133(6) 0.0261(2) Uani 1 1 d . O1 O 0.08394(8) 1.2060(2) 0.52011(16) 0.0284(6) Uani 1 1 d . O2 O 0.06128(9) 1.1797(2) 0.37165(16) 0.0295(6) Uani 1 1 d . O3 O -0.14396(8) 1.0916(2) 0.45437(15) 0.0290(6) Uani 1 1 d . O4 O -0.30330(9) 1.24017(18) 0.08576(15) 0.0259(5) Uani 1 1 d . O5 O -0.33234(9) 1.0721(2) 0.09670(15) 0.0292(6) Uani 1 1 d . N1 N 0.16971(10) 1.1080(2) 0.42764(17) 0.0212(6) Uani 1 1 d . N2 N 0.17486(10) 0.9420(2) 0.37526(17) 0.0218(6) Uani 1 1 d . N3 N 0.13664(10) 0.5287(2) 0.31944(18) 0.0224(6) Uani 1 1 d . N4 N 0.13683(10) 0.3667(2) 0.38299(18) 0.0248(6) Uani 1 1 d . C1 C 0.14463(13) 1.0281(2) 0.3762(2) 0.0215(7) Uani 1 1 d . H1 H 0.1107 1.0304 0.3447 0.026 Uiso 1 1 calc R C2 C 0.21815(12) 1.0713(3) 0.4630(2) 0.0235(7) Uani 1 1 d . H2 H 0.2443 1.1108 0.5023 0.028 Uiso 1 1 calc R C3 C 0.22177(12) 0.9692(3) 0.4317(2) 0.0243(7) Uani 1 1 d . H3 H 0.2503 0.9258 0.4455 0.029 Uiso 1 1 calc R C4 C 0.15890(12) 0.8387(3) 0.3338(2) 0.0218(7) Uani 1 1 d . C5 C 0.13004(13) 0.8173(3) 0.2473(2) 0.0254(8) Uani 1 1 d . H5 H 0.1191 0.8706 0.2024 0.031 Uiso 1 1 calc R C6 C 0.11846(13) 0.7042(3) 0.2337(2) 0.0236(7) Uani 1 1 d . H6 H 0.0989 0.6746 0.1787 0.028 Uiso 1 1 calc R C7 C 0.13905(13) 0.6443(3) 0.3096(2) 0.0249(7) Uani 1 1 d . C8 C 0.14065(13) 0.4734(3) 0.3974(2) 0.0256(8) Uani 1 1 d . H8 H 0.1455 0.5064 0.4538 0.031 Uiso 1 1 calc R C9 C 0.12974(14) 0.4520(3) 0.2510(2) 0.0312(8) Uani 1 1 d . H9 H 0.1262 0.4653 0.1900 0.037 Uiso 1 1 calc R C10 C 0.12927(15) 0.3539(3) 0.2908(2) 0.0324(8) Uani 1 1 d . H10 H 0.1245 0.2869 0.2605 0.039 Uiso 1 1 calc R C11 C 0.05093(13) 1.1790(3) 0.4445(2) 0.0273(8) Uani 1 1 d . C12 C 0.00013(12) 1.1505(3) 0.4468(2) 0.0266(8) Uani 1 1 d . C13 C -0.03787(12) 1.1304(3) 0.3662(2) 0.0240(7) Uani 1 1 d . H13 H -0.0310 1.1312 0.3111 0.029 Uiso 1 1 calc R C14 C -0.08623(12) 1.1089(3) 0.3671(2) 0.0244(7) Uani 1 1 d . H14 H -0.1114 1.0942 0.3131 0.029 Uiso 1 1 calc R C15 C -0.09633(12) 1.1097(3) 0.4485(2) 0.0249(7) Uani 1 1 d . C16 C -0.05873(14) 1.1269(3) 0.5295(2) 0.0368(9) Uani 1 1 d . H16 H -0.0657 1.1253 0.5845 0.044 Uiso 1 1 calc R C17 C -0.01119(14) 1.1463(3) 0.5282(2) 0.0354(9) Uani 1 1 d . H17 H 0.0141 1.1569 0.5829 0.043 Uiso 1 1 calc R C18 C -0.18361(12) 1.1070(3) 0.3741(2) 0.0249(7) Uani 1 1 d . C19 C -0.21133(13) 1.0166(3) 0.3339(2) 0.0253(7) Uani 1 1 d . H19 H -0.2037 0.9470 0.3591 0.030 Uiso 1 1 calc R C20 C -0.25081(13) 1.0324(3) 0.2550(2) 0.0249(7) Uani 1 1 d . H20 H -0.2703 0.9726 0.2277 0.030 Uiso 1 1 calc R C21 C -0.26192(12) 1.1352(3) 0.2160(2) 0.0220(7) Uani 1 1 d . C22 C -0.23345(13) 1.2248(3) 0.2584(2) 0.0245(7) Uani 1 1 d . H22 H -0.2405 1.2943 0.2325 0.029 Uiso 1 1 calc R C23 C -0.19492(13) 1.2116(3) 0.3386(2) 0.0261(8) Uani 1 1 d . H23 H -0.1769 1.2719 0.3684 0.031 Uiso 1 1 calc R C24 C -0.30259(12) 1.1488(3) 0.1267(2) 0.0226(7) 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 0.0224(3) 0.0182(3) 0.0193(3) -0.00093(17) 0.00253(19) -0.00182(17) S1 0.0350(5) 0.0189(4) 0.0197(4) 0.0016(3) 0.0016(4) -0.0005(4) O1 0.0187(12) 0.0358(13) 0.0277(13) -0.0042(11) 0.0027(10) -0.0036(10) O2 0.0247(13) 0.0352(14) 0.0273(13) 0.0040(11) 0.0064(11) 0.0009(11) O3 0.0209(12) 0.0422(14) 0.0193(12) 0.0079(10) -0.0004(10) -0.0057(11) O4 0.0277(13) 0.0259(12) 0.0204(12) 0.0058(10) 0.0021(10) 0.0046(10) O5 0.0267(13) 0.0357(14) 0.0219(12) 0.0008(11) 0.0026(10) -0.0056(11) N1 0.0306(16) 0.0157(13) 0.0176(14) 0.0006(11) 0.0081(12) -0.0013(11) N2 0.0283(15) 0.0184(13) 0.0172(13) 0.0010(11) 0.0051(12) -0.0007(12) N3 0.0262(15) 0.0152(13) 0.0231(14) 0.0007(11) 0.0037(12) 0.0006(11) N4 0.0262(15) 0.0227(14) 0.0226(15) -0.0018(12) 0.0033(12) 0.0001(12) C1 0.0262(18) 0.0174(16) 0.0183(16) 0.0024(13) 0.0031(14) 0.0009(13) C2 0.0219(18) 0.0199(16) 0.0260(17) 0.0021(14) 0.0034(14) 0.0011(13) C3 0.0220(18) 0.0235(17) 0.0280(18) 0.0031(14) 0.0087(15) 0.0004(14) C4 0.0296(18) 0.0178(16) 0.0191(16) 0.0014(13) 0.0090(14) 0.0012(14) C5 0.0303(19) 0.0248(17) 0.0217(17) 0.0029(14) 0.0086(15) 0.0054(15) C6 0.0289(19) 0.0204(16) 0.0206(17) -0.0001(13) 0.0062(14) 0.0015(14) C7 0.0288(19) 0.0192(16) 0.0262(18) 0.0012(14) 0.0077(15) -0.0008(14) C8 0.036(2) 0.0172(16) 0.0203(17) 0.0017(13) 0.0044(15) 0.0007(14) C9 0.046(2) 0.0268(18) 0.0229(18) -0.0047(15) 0.0132(17) -0.0021(16) C10 0.051(2) 0.0236(18) 0.0235(18) -0.0025(14) 0.0135(17) -0.0042(17) C11 0.0257(19) 0.0248(18) 0.0277(19) 0.0047(15) 0.0027(15) 0.0004(14) C12 0.0227(18) 0.0244(17) 0.0287(18) 0.0006(15) 0.0024(14) 0.0003(14) C13 0.0270(18) 0.0227(17) 0.0217(17) -0.0011(14) 0.0068(14) 0.0007(14) C14 0.0250(18) 0.0237(17) 0.0182(17) -0.0013(13) -0.0025(14) -0.0016(14) C15 0.0211(18) 0.0299(18) 0.0231(18) 0.0069(14) 0.0059(14) 0.0002(14) C16 0.030(2) 0.061(3) 0.0177(18) 0.0042(17) 0.0055(15) -0.0047(18) C17 0.0244(19) 0.054(2) 0.0215(19) 0.0037(17) -0.0017(15) -0.0039(17) C18 0.0216(17) 0.0335(19) 0.0168(16) 0.0018(14) 0.0018(14) -0.0007(15) C19 0.0275(19) 0.0247(17) 0.0220(17) 0.0029(14) 0.0050(14) 0.0007(14) C20 0.0269(18) 0.0219(17) 0.0214(17) 0.0015(13) 0.0011(14) -0.0051(14) C21 0.0190(17) 0.0255(17) 0.0204(17) 0.0002(14) 0.0046(13) 0.0020(13) C22 0.0280(19) 0.0212(17) 0.0220(18) 0.0001(13) 0.0045(15) 0.0048(14) C23 0.0272(19) 0.0250(17) 0.0234(18) -0.0047(14) 0.0038(15) -0.0046(15) C24 0.0187(17) 0.0305(18) 0.0166(16) 0.0011(14) 0.0024(13) 0.0046(15) 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' 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 O4 Co1 O1 102.13(10) 8_576 . O4 Co1 N4 112.22(10) 8_576 1_565 O1 Co1 N4 122.84(11) . 1_565 O4 Co1 N1 94.80(10) 8_576 . O1 Co1 N1 113.38(10) . . N4 Co1 N1 107.78(11) 1_565 . C7 S1 C4 89.48(16) . . C11 O1 Co1 99.0(2) . . C15 O3 C18 116.3(2) . . C24 O4 Co1 114.5(2) . 8_475 C1 N1 C2 106.3(3) . . C1 N1 Co1 126.6(2) . . C2 N1 Co1 125.5(2) . . C1 N2 C3 106.9(3) . . C1 N2 C4 125.3(3) . . C3 N2 C4 127.2(3) . . C8 N3 C9 107.3(3) . . C8 N3 C7 126.5(3) . . C9 N3 C7 126.2(3) . . C8 N4 C10 105.3(3) . . C8 N4 Co1 129.5(2) . 1_545 C10 N4 Co1 125.2(2) . 1_545 N1 C1 N2 110.9(3) . . N1 C1 H1 124.5 . . N2 C1 H1 124.5 . . C3 C2 N1 109.4(3) . . C3 C2 H2 125.3 . . N1 C2 H2 125.3 . . C2 C3 N2 106.4(3) . . C2 C3 H3 126.8 . . N2 C3 H3 126.8 . . C5 C4 N2 128.5(3) . . C5 C4 S1 113.0(2) . . N2 C4 S1 118.2(2) . . C4 C5 C6 111.9(3) . . C4 C5 H5 124.1 . . C6 C5 H5 124.1 . . C7 C6 C5 112.3(3) . . C7 C6 H6 123.8 . . C5 C6 H6 123.8 . . C6 C7 N3 127.4(3) . . C6 C7 S1 113.3(3) . . N3 C7 S1 119.3(2) . . N4 C8 N3 111.1(3) . . N4 C8 H8 124.4 . . N3 C8 H8 124.4 . . C10 C9 N3 105.7(3) . . C10 C9 H9 127.2 . . N3 C9 H9 127.2 . . C9 C10 N4 110.5(3) . . C9 C10 H10 124.7 . . N4 C10 H10 124.7 . . O2 C11 O1 120.6(3) . . O2 C11 C12 121.4(3) . . O1 C11 C12 118.0(3) . . C13 C12 C17 118.3(3) . . C13 C12 C11 120.1(3) . . C17 C12 C11 121.6(3) . . C12 C13 C14 120.6(3) . . C12 C13 H13 119.7 . . C14 C13 H13 119.7 . . C15 C14 C13 119.4(3) . . C15 C14 H14 120.3 . . C13 C14 H14 120.3 . . C14 C15 C16 120.7(3) . . C14 C15 O3 122.5(3) . . C16 C15 O3 116.8(3) . . C17 C16 C15 119.6(3) . . C17 C16 H16 120.2 . . C15 C16 H16 120.2 . . C16 C17 C12 121.4(3) . . C16 C17 H17 119.3 . . C12 C17 H17 119.3 . . C19 C18 C23 121.8(3) . . C19 C18 O3 118.4(3) . . C23 C18 O3 119.7(3) . . C18 C19 C20 118.2(3) . . C18 C19 H19 120.9 . . C20 C19 H19 120.9 . . C21 C20 C19 121.4(3) . . C21 C20 H20 119.3 . . C19 C20 H20 119.3 . . C20 C21 C22 119.0(3) . . C20 C21 C24 120.3(3) . . C22 C21 C24 120.6(3) . . C23 C22 C21 120.6(3) . . C23 C22 H22 119.7 . . C21 C22 H22 119.7 . . C22 C23 C18 118.9(3) . . C22 C23 H23 120.6 . . C18 C23 H23 120.6 . . O5 C24 O4 124.4(3) . . O5 C24 C21 119.5(3) . . O4 C24 C21 116.1(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O4 1.979(2) 8_576 Co1 O1 1.998(2) . Co1 N4 2.029(3) 1_565 Co1 N1 2.052(3) . S1 C7 1.725(3) . S1 C4 1.733(3) . O1 C11 1.289(4) . O2 C11 1.248(4) . O3 C15 1.392(4) . O3 C18 1.401(4) . O4 C24 1.277(4) . O4 Co1 1.979(2) 8_475 O5 C24 1.245(4) . N1 C1 1.315(4) . N1 C2 1.379(4) . N2 C1 1.354(4) . N2 C3 1.380(4) . N2 C4 1.421(4) . N3 C8 1.353(4) . N3 C9 1.378(4) . N3 C7 1.420(4) . N4 C8 1.317(4) . N4 C10 1.381(4) . N4 Co1 2.029(3) 1_545 C1 H1 0.9300 . C2 C3 1.350(5) . C2 H2 0.9300 . C3 H3 0.9300 . C4 C5 1.355(5) . C5 C6 1.417(5) . C5 H5 0.9300 . C6 C7 1.349(5) . C6 H6 0.9300 . C8 H8 0.9300 . C9 C10 1.346(5) . C9 H9 0.9300 . C10 H10 0.9300 . C11 C12 1.485(5) . C12 C13 1.389(5) . C12 C17 1.391(5) . C13 C14 1.393(5) . C13 H13 0.9300 . C14 C15 1.373(5) . C14 H14 0.9300 . C15 C16 1.381(5) . C16 C17 1.367(5) . C16 H16 0.9300 . C17 H17 0.9300 . C18 C19 1.381(5) . C18 C23 1.384(5) . C19 C20 1.385(4) . C19 H19 0.9300 . C20 C21 1.382(5) . C20 H20 0.9300 . C21 C22 1.393(5) . C21 C24 1.504(4) . C22 C23 1.381(5) . C22 H22 0.9300 . C23 H23 0.9300 . 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 O4 Co1 O1 C11 -170.3(2) 8_576 N4 Co1 O1 C11 62.9(2) 1_565 N1 Co1 O1 C11 -69.6(2) . O4 Co1 N1 C1 150.7(3) 8_576 O1 Co1 N1 C1 45.2(3) . N4 Co1 N1 C1 -94.1(3) 1_565 O4 Co1 N1 C2 -12.9(3) 8_576 O1 Co1 N1 C2 -118.3(3) . N4 Co1 N1 C2 102.3(3) 1_565 C2 N1 C1 N2 -1.1(4) . Co1 N1 C1 N2 -167.2(2) . C3 N2 C1 N1 1.4(4) . C4 N2 C1 N1 173.5(3) . C1 N1 C2 C3 0.4(4) . Co1 N1 C2 C3 166.7(2) . N1 C2 C3 N2 0.5(4) . C1 N2 C3 C2 -1.2(4) . C4 N2 C3 C2 -173.1(3) . C1 N2 C4 C5 52.4(5) . C3 N2 C4 C5 -137.1(4) . C1 N2 C4 S1 -122.0(3) . C3 N2 C4 S1 48.5(4) . C7 S1 C4 C5 0.2(3) . C7 S1 C4 N2 175.5(3) . N2 C4 C5 C6 -174.7(3) . S1 C4 C5 C6 0.0(4) . C4 C5 C6 C7 -0.3(4) . C5 C6 C7 N3 -177.6(3) . C5 C6 C7 S1 0.5(4) . C8 N3 C7 C6 -154.2(4) . C9 N3 C7 C6 25.8(6) . C8 N3 C7 S1 27.7(5) . C9 N3 C7 S1 -152.3(3) . C4 S1 C7 C6 -0.4(3) . C4 S1 C7 N3 177.8(3) . C10 N4 C8 N3 -0.9(4) . Co1 N4 C8 N3 179.6(2) 1_545 C9 N3 C8 N4 0.1(4) . C7 N3 C8 N4 -179.9(3) . C8 N3 C9 C10 0.8(4) . C7 N3 C9 C10 -179.2(3) . N3 C9 C10 N4 -1.4(4) . C8 N4 C10 C9 1.5(4) . Co1 N4 C10 C9 -179.0(3) 1_545 Co1 O1 C11 O2 1.6(4) . Co1 O1 C11 C12 -176.6(3) . O2 C11 C12 C13 -3.9(5) . O1 C11 C12 C13 174.3(3) . O2 C11 C12 C17 177.9(3) . O1 C11 C12 C17 -3.9(5) . C17 C12 C13 C14 1.4(5) . C11 C12 C13 C14 -176.8(3) . C12 C13 C14 C15 1.1(5) . C13 C14 C15 C16 -2.8(5) . C13 C14 C15 O3 178.4(3) . C18 O3 C15 C14 -19.7(5) . C18 O3 C15 C16 161.5(3) . C14 C15 C16 C17 1.8(6) . O3 C15 C16 C17 -179.3(3) . C15 C16 C17 C12 0.8(6) . C13 C12 C17 C16 -2.4(6) . C11 C12 C17 C16 175.8(4) . C15 O3 C18 C19 113.1(4) . C15 O3 C18 C23 -68.8(4) . C23 C18 C19 C20 1.3(5) . O3 C18 C19 C20 179.3(3) . C18 C19 C20 C21 1.2(5) . C19 C20 C21 C22 -1.6(5) . C19 C20 C21 C24 175.5(3) . C20 C21 C22 C23 -0.5(5) . C24 C21 C22 C23 -177.6(3) . C21 C22 C23 C18 2.9(5) . C19 C18 C23 C22 -3.3(5) . O3 C18 C23 C22 178.7(3) . Co1 O4 C24 O5 4.7(4) 8_475 Co1 O4 C24 C21 -176.6(2) 8_475 C20 C21 C24 O5 13.6(5) . C22 C21 C24 O5 -169.3(3) . C20 C21 C24 O4 -165.2(3) . C22 C21 C24 O4 11.9(5) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 0.030 482 87 ' ' 2 0.000 0.500 0.762 482 87 ' ''two water molecules / formula unit'