#------------------------------------------------------------------------------ #$Date: 2020-08-14 04:41:46 +0300 (Fri, 14 Aug 2020) $ #$Revision: 255305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705144.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_7705144 loop_ _publ_author_name 'Laha, Biswajit' 'Khullar, Sadhika' 'Gogia, Alisha' 'Mandal, Sanjay' _publ_section_title ; Effecting structural diversity in a series of Co(II)-organic frameworks by the interplay between rigidity of a dicarboxylate and flexibility of bis(tridentate) spanning ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02153A _journal_year 2020 _chemical_formula_moiety 'C44 H36 Co2 N6 O8 S2' _chemical_formula_sum 'C44 H36 Co2 N6 O8 S2' _chemical_formula_weight 958.77 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_update_record ; 2020-06-16 deposited with the CCDC. 2020-08-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.433(16) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.643(2) _cell_length_b 14.622(4) _cell_length_c 14.166(4) _cell_measurement_reflns_used 6772 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 24.9996 _cell_measurement_theta_min 2.4877 _cell_volume 1993.8(9) _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker Kappa APEX II' _diffrn_measurement_method 'phi and omega scan' _diffrn_radiation_monochromator Graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_unetI/netI 0.0498 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12474 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.00 _diffrn_source 'Sealed tube' _diffrn_source_type 'Fine Focus' _exptl_absorpt_coefficient_mu 1.002 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.373 _refine_diff_density_min -0.477 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.894 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 280 _refine_ls_number_reflns 3483 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.894 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0330 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1066 _refine_ls_wR_factor_ref 0.1142 _reflns_number_gt 3073 _reflns_number_total 3483 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02153a2.cif _cod_data_source_block 4 _cod_database_code 7705144 _shelx_res_file ; Co_tpxn_tdc_rep_0m.res created by SHELXL-2014/7 TITL co_tpxn_tdc_rep_0m_a.res in P2(1)/n CELL 0.71073 9.6427 14.6219 14.1656 90 93.433 90 ZERR 2 0.0024 0.004 0.0035 0 0.016 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Co S UNIT 88 72 12 16 4 4 OMIT -3 50 L.S. 4 ACTA BOND $H FMAP 2 PLAN 5 TEMP -173 WGHT 0.100000 FVAR 0.14135 CO1 5 0.668964 0.471083 0.208582 11.00000 0.01347 0.01314 = 0.01254 0.00047 0.00072 -0.00070 S1 6 0.893650 0.283313 0.453174 11.00000 0.01823 0.01769 = 0.01707 0.00386 0.00248 0.00305 N1 3 0.742041 0.576387 0.319724 11.00000 0.01324 0.01587 = 0.01239 0.00018 0.00340 -0.00133 N2 3 0.485678 0.534477 0.241498 11.00000 0.01505 0.01728 = 0.01709 0.00090 0.00168 0.00053 N3 3 0.787588 0.558332 0.132987 11.00000 0.01788 0.01865 = 0.01402 0.00160 0.00334 0.00089 O1 4 0.778880 0.382654 0.288145 11.00000 0.01822 0.01817 = 0.01720 0.00346 0.00265 0.00352 O2 4 0.973720 0.393903 0.210531 11.00000 0.02544 0.03151 = 0.02245 0.00847 0.00741 0.00220 O3 4 0.944664 0.195521 0.646507 11.00000 0.03805 0.01860 = 0.02364 0.00119 0.00520 0.00321 O4 4 1.113027 0.104889 0.597919 11.00000 0.03031 0.02152 = 0.02268 0.00661 -0.00076 0.00702 C1 1 1.027265 0.170521 0.588471 11.00000 0.02551 0.01305 = 0.01988 -0.00015 -0.00573 -0.00280 C2 1 1.032673 0.220353 0.496921 11.00000 0.02093 0.01432 = 0.02003 0.00002 -0.00460 0.00107 C3 1 1.140804 0.223945 0.438204 11.00000 0.01437 0.01962 = 0.02445 -0.00207 -0.00262 0.00141 AFIX 43 H1 2 1.224344 0.192966 0.449699 11.00000 -1.20000 AFIX 0 C4 1 1.110770 0.280095 0.358247 11.00000 0.01926 0.02040 = 0.02304 -0.00262 0.00272 0.00080 AFIX 43 H2 2 1.173844 0.291911 0.312604 11.00000 -1.20000 AFIX 0 C5 1 0.979957 0.314911 0.355257 11.00000 0.01912 0.01476 = 0.01621 -0.00101 0.00129 -0.00136 C6 1 0.908359 0.368359 0.277788 11.00000 0.02078 0.01399 = 0.01804 -0.00231 0.00184 -0.00076 C7 1 0.441643 0.559249 0.562568 11.00000 0.02279 0.01739 = 0.01179 -0.00074 0.00271 0.00294 AFIX 43 H6 2 0.402654 0.599764 0.604100 11.00000 -1.20000 AFIX 0 C8 1 0.568339 0.579292 0.527395 11.00000 0.02225 0.01594 = 0.01372 0.00115 0.00162 -0.00253 AFIX 43 H5 2 0.614575 0.632568 0.546574 11.00000 -1.20000 AFIX 0 C9 1 0.628491 0.520697 0.463251 11.00000 0.01745 0.02013 = 0.01063 0.00320 0.00038 0.00046 C10 1 0.762462 0.546740 0.420705 11.00000 0.01706 0.01898 = 0.01169 0.00081 0.00025 -0.00314 AFIX 23 H4 2 0.805857 0.596082 0.457481 11.00000 -1.20000 H3 2 0.825096 0.494785 0.424504 11.00000 -1.20000 AFIX 0 C11 1 0.877045 0.608016 0.287596 11.00000 0.01389 0.01630 = 0.01913 -0.00056 0.00172 -0.00282 AFIX 23 H14 2 0.949338 0.565542 0.309351 11.00000 -1.20000 H13 2 0.899075 0.667349 0.315215 11.00000 -1.20000 AFIX 0 C12 1 0.874244 0.615152 0.181448 11.00000 0.01493 0.01645 = 0.01814 0.00145 0.00250 0.00209 C13 1 0.962059 0.673568 0.136166 11.00000 0.01931 0.02361 = 0.02825 0.00807 0.00056 -0.00386 AFIX 43 H15 2 1.018677 0.714696 0.170535 11.00000 -1.20000 AFIX 0 C14 1 0.963474 0.669214 0.038289 11.00000 0.02256 0.03502 = 0.02752 0.01528 0.00724 -0.00245 AFIX 43 H16 2 1.023486 0.706448 0.006525 11.00000 -1.20000 AFIX 0 C15 1 0.876335 0.609979 -0.011591 11.00000 0.02699 0.03118 = 0.01664 0.00548 0.00653 0.00362 AFIX 43 H17 2 0.876875 0.606326 -0.077112 11.00000 -1.20000 AFIX 0 C16 1 0.788207 0.556138 0.037292 11.00000 0.02798 0.02277 = 0.01549 0.00050 0.00320 0.00144 AFIX 43 H18 2 0.727223 0.517061 0.003724 11.00000 -1.20000 AFIX 0 C17 1 0.638969 0.650035 0.308783 11.00000 0.01850 0.01054 = 0.01714 -0.00020 0.00159 0.00072 AFIX 23 H8 2 0.659581 0.688061 0.255290 11.00000 -1.20000 H7 2 0.643951 0.688059 0.364995 11.00000 -1.20000 AFIX 0 C18 1 0.495365 0.611432 0.293537 11.00000 0.01936 0.01905 = 0.01333 0.00336 0.00122 0.00116 C19 1 0.380304 0.653060 0.327750 11.00000 0.02037 0.02070 = 0.01944 -0.00137 0.00126 0.00343 AFIX 43 H9 2 0.390022 0.705910 0.364072 11.00000 -1.20000 AFIX 0 C20 1 0.250565 0.615552 0.307582 11.00000 0.01589 0.03391 = 0.02606 -0.00190 0.00098 0.00241 AFIX 43 H10 2 0.171764 0.642829 0.329874 11.00000 -1.20000 AFIX 0 C21 1 0.239639 0.536575 0.253569 11.00000 0.01161 0.03365 = 0.02925 -0.00142 -0.00085 -0.00152 AFIX 43 H11 2 0.153563 0.509919 0.238556 11.00000 -1.20000 AFIX 0 C22 1 0.359787 0.498481 0.222620 11.00000 0.02100 0.02332 = 0.02070 -0.00378 -0.00101 -0.00250 AFIX 43 H12 2 0.352714 0.445150 0.186882 11.00000 -1.20000 AFIX 0 HKLF 4 REM co_tpxn_tdc_rep_0m_a.res in P2(1)/n REM R1 = 0.0330 for 3073 Fo > 4sig(Fo) and 0.0378 for all 3483 data REM 280 parameters refined using 0 restraints END WGHT 0.0452 0.9072 REM Highest difference peak 0.373, deepest hole -0.477, 1-sigma level 0.077 Q1 1 0.9360 0.3011 0.3966 11.00000 0.05 0.37 Q2 1 0.5570 0.4783 0.2037 11.00000 0.05 0.36 Q3 1 0.6650 0.4006 0.2087 11.00000 0.05 0.33 Q4 1 0.3151 0.6234 0.3162 11.00000 0.05 0.31 Q5 1 0.7437 0.6812 0.4558 11.00000 0.05 0.30 ; _shelx_res_checksum 5132 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co Co1 0.66896(3) 0.47108(2) 0.20858(2) 0.01305(15) Uani d . . . 1 . . S S1 0.89365(5) 0.28331(4) 0.45317(4) 0.01761(17) Uani d . . . 1 . . N N1 0.74204(17) 0.57639(12) 0.31972(12) 0.0137(4) Uani d . . . 1 . . N N2 0.48568(19) 0.53448(12) 0.24150(13) 0.0164(4) Uani d . . . 1 . . N N3 0.78759(18) 0.55833(13) 0.13299(12) 0.0168(4) Uani d . . . 1 . . O O1 0.77888(15) 0.38265(10) 0.28814(10) 0.0178(3) Uani d . . . 1 . . O O2 0.97372(16) 0.39390(11) 0.21053(11) 0.0262(4) Uani d . . . 1 . . O O3 0.94466(18) 0.19552(11) 0.64651(12) 0.0266(4) Uani d . . . 1 . . O O4 1.11303(17) 0.10489(11) 0.59792(11) 0.0249(4) Uani d . . . 1 . . C C1 1.0273(2) 0.17052(15) 0.58847(16) 0.0198(5) Uani d . . . 1 . . C C2 1.0327(2) 0.22035(15) 0.49692(15) 0.0187(5) Uani d . . . 1 . . C C3 1.1408(2) 0.22394(16) 0.43820(15) 0.0196(5) Uani d . . . 1 . . H H1 1.2243 0.193 0.4497 0.024 Uiso calc U . R 1 . . C C4 1.1108(2) 0.28009(15) 0.35825(16) 0.0208(5) Uani d . . . 1 . . H H2 1.1738 0.2919 0.3126 0.025 Uiso calc U . R 1 . . C C5 0.9800(2) 0.31491(15) 0.35526(15) 0.0167(5) Uani d . . . 1 . . C C6 0.9084(2) 0.36836(15) 0.27779(15) 0.0176(5) Uani d . . . 1 . . C C7 0.4416(2) 0.55925(16) 0.56257(14) 0.0173(5) Uani d . . . 1 . . H H6 0.4027 0.5998 0.6041 0.021 Uiso calc U . R 1 . . C C8 0.5683(2) 0.57929(15) 0.52739(14) 0.0173(5) Uani d . . . 1 . . H H5 0.6146 0.6326 0.5466 0.021 Uiso calc U . R 1 . . C C9 0.6285(2) 0.52070(15) 0.46325(15) 0.0161(5) Uani d . . . 1 . . C C10 0.7625(2) 0.54674(15) 0.42071(15) 0.0159(5) Uani d . . . 1 . . H H4 0.8059 0.5961 0.4575 0.019 Uiso calc U . R 1 . . H H3 0.8251 0.4948 0.4245 0.019 Uiso calc U . R 1 . . C C11 0.8770(2) 0.60802(15) 0.28760(14) 0.0164(5) Uani d . . . 1 . . H H14 0.9493 0.5655 0.3094 0.02 Uiso calc U . R 1 . . H H13 0.8991 0.6673 0.3152 0.02 Uiso calc U . R 1 . . C C12 0.8742(2) 0.61515(15) 0.18145(15) 0.0164(5) Uani d . . . 1 . . C C13 0.9621(2) 0.67357(16) 0.13617(17) 0.0238(5) Uani d . . . 1 . . H H15 1.0187 0.7147 0.1705 0.029 Uiso calc U . R 1 . . C C14 0.9635(2) 0.66921(18) 0.03829(17) 0.0281(6) Uani d . . . 1 . . H H16 1.0235 0.7064 0.0065 0.034 Uiso calc U . R 1 . . C C15 0.8763(2) 0.60998(16) -0.01159(16) 0.0247(5) Uani d . . . 1 . . H H17 0.8769 0.6063 -0.0771 0.03 Uiso calc U . R 1 . . C C16 0.7882(2) 0.55614(17) 0.03729(15) 0.0220(5) Uani d . . . 1 . . H H18 0.7272 0.5171 0.0037 0.026 Uiso calc U . R 1 . . C C17 0.6390(2) 0.65003(14) 0.30878(15) 0.0154(4) Uani d . . . 1 . . H H8 0.6596 0.6881 0.2553 0.018 Uiso calc U . R 1 . . H H7 0.644 0.6881 0.365 0.018 Uiso calc U . R 1 . . C C18 0.4954(2) 0.61143(15) 0.29354(15) 0.0172(5) Uani d . . . 1 . . C C19 0.3803(2) 0.65306(16) 0.32775(16) 0.0202(5) Uani d . . . 1 . . H H9 0.39 0.7059 0.3641 0.024 Uiso calc U . R 1 . . C C20 0.2506(2) 0.61555(17) 0.30758(17) 0.0253(5) Uani d . . . 1 . . H H10 0.1718 0.6428 0.3299 0.03 Uiso calc U . R 1 . . C C21 0.2396(2) 0.53657(16) 0.25357(17) 0.0249(6) Uani d . . . 1 . . H H11 0.1536 0.5099 0.2386 0.03 Uiso calc U . R 1 . . C C22 0.3598(2) 0.49848(17) 0.22262(16) 0.0218(5) Uani d . . . 1 . . H H12 0.3527 0.4451 0.1869 0.026 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.0135(2) 0.0131(2) 0.0125(2) -0.00070(10) 0.00072(13) 0.00047(10) S1 0.0182(3) 0.0177(3) 0.0171(3) 0.0030(2) 0.0025(2) 0.0039(2) N1 0.0132(9) 0.0159(10) 0.0124(9) -0.0013(7) 0.0034(7) 0.0002(7) N2 0.0151(9) 0.0173(10) 0.0171(10) 0.0005(7) 0.0017(7) 0.0009(7) N3 0.0179(9) 0.0186(10) 0.0140(9) 0.0009(8) 0.0033(7) 0.0016(8) O1 0.0182(8) 0.0182(8) 0.0172(8) 0.0035(6) 0.0027(6) 0.0035(6) O2 0.0254(9) 0.0315(10) 0.0224(9) 0.0022(7) 0.0074(7) 0.0085(7) O3 0.0381(10) 0.0186(9) 0.0236(9) 0.0032(7) 0.0052(7) 0.0012(7) O4 0.0303(9) 0.0215(9) 0.0227(8) 0.0070(7) -0.0008(7) 0.0066(7) C1 0.0255(12) 0.0131(11) 0.0199(12) -0.0028(9) -0.0057(9) -0.0001(9) C2 0.0209(12) 0.0143(11) 0.0200(12) 0.0011(8) -0.0046(9) 0.0000(9) C3 0.0144(11) 0.0196(12) 0.0244(12) 0.0014(9) -0.0026(9) -0.0021(9) C4 0.0193(11) 0.0204(12) 0.0230(12) 0.0008(9) 0.0027(9) -0.0026(9) C5 0.0191(11) 0.0148(11) 0.0162(11) -0.0014(9) 0.0013(8) -0.0010(9) C6 0.0208(11) 0.0140(11) 0.0180(11) -0.0008(9) 0.0018(9) -0.0023(9) C7 0.0228(11) 0.0174(11) 0.0118(10) 0.0029(9) 0.0027(8) -0.0007(9) C8 0.0222(11) 0.0159(11) 0.0137(10) -0.0025(9) 0.0016(8) 0.0012(9) C9 0.0175(11) 0.0201(12) 0.0106(10) 0.0005(8) 0.0004(8) 0.0032(8) C10 0.0171(11) 0.0190(11) 0.0117(10) -0.0031(9) 0.0002(8) 0.0008(9) C11 0.0139(10) 0.0163(11) 0.0191(11) -0.0028(9) 0.0017(8) -0.0006(9) C12 0.0149(10) 0.0164(11) 0.0181(11) 0.0021(8) 0.0025(8) 0.0015(9) C13 0.0193(11) 0.0236(13) 0.0283(13) -0.0039(9) 0.0006(9) 0.0081(10) C14 0.0226(12) 0.0350(15) 0.0275(13) -0.0024(11) 0.0072(10) 0.0153(11) C15 0.0270(12) 0.0312(14) 0.0166(11) 0.0036(10) 0.0065(9) 0.0055(10) C16 0.0280(13) 0.0228(12) 0.0155(11) 0.0014(10) 0.0032(9) 0.0005(10) C17 0.0185(11) 0.0105(10) 0.0171(11) 0.0007(8) 0.0016(8) -0.0002(9) C18 0.0194(11) 0.0190(11) 0.0133(10) 0.0012(9) 0.0012(8) 0.0034(9) C19 0.0204(11) 0.0207(12) 0.0194(11) 0.0034(9) 0.0013(9) -0.0014(10) C20 0.0159(11) 0.0339(15) 0.0261(12) 0.0024(10) 0.0010(9) -0.0019(11) C21 0.0116(11) 0.0337(15) 0.0293(14) -0.0015(9) -0.0008(10) -0.0014(11) C22 0.0210(12) 0.0233(12) 0.0207(12) -0.0025(10) -0.0010(9) -0.0038(10) 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O4 Co1 O1 4_565 . 101.33(7) ? O4 Co1 N3 4_565 . 94.00(7) ? O1 Co1 N3 . . 113.95(7) ? O4 Co1 N2 4_565 . 103.57(7) ? O1 Co1 N2 . . 126.74(7) ? N3 Co1 N2 . . 110.36(7) ? O4 Co1 N1 4_565 . 170.90(7) ? O1 Co1 N1 . . 85.14(7) ? N3 Co1 N1 . . 77.43(7) ? N2 Co1 N1 . . 77.03(7) ? C2 S1 C5 . . 91.73(11) ? C17 N1 C11 . . 109.95(17) ? C17 N1 C10 . . 111.29(16) ? C11 N1 C10 . . 108.48(16) ? C17 N1 Co1 . . 104.06(12) ? C11 N1 Co1 . . 103.87(12) ? C10 N1 Co1 . . 118.77(13) ? C22 N2 C18 . . 118.15(19) ? C22 N2 Co1 . . 123.76(15) ? C18 N2 Co1 . . 117.71(14) ? C12 N3 C16 . . 119.17(18) ? C12 N3 Co1 . . 117.88(13) ? C16 N3 Co1 . . 122.79(15) ? C6 O1 Co1 . . 122.18(14) ? C1 O4 Co1 . 4_666 131.01(15) ? O3 C1 O4 . . 126.6(2) ? O3 C1 C2 . . 119.5(2) ? O4 C1 C2 . . 113.9(2) ? C3 C2 C1 . . 127.8(2) ? C3 C2 S1 . . 111.52(17) ? C1 C2 S1 . . 120.69(17) ? C2 C3 C4 . . 112.4(2) ? C2 C3 H1 . . 123.8 ? C4 C3 H1 . . 123.8 ? C5 C4 C3 . . 112.8(2) ? C5 C4 H2 . . 123.6 ? C3 C4 H2 . . 123.6 ? C4 C5 C6 . . 127.6(2) ? C4 C5 S1 . . 111.52(17) ? C6 C5 S1 . . 120.73(15) ? O2 C6 O1 . . 125.9(2) ? O2 C6 C5 . . 119.67(19) ? O1 C6 C5 . . 114.47(18) ? C8 C7 C9 . 3_666 120.8(2) ? C8 C7 H6 . . 119.6 ? C9 C7 H6 3_666 . 119.6 ? C7 C8 C9 . . 121.0(2) ? C7 C8 H5 . . 119.5 ? C9 C8 H5 . . 119.5 ? C7 C9 C8 3_666 . 118.2(2) ? C7 C9 C10 3_666 . 121.54(19) ? C8 C9 C10 . . 120.2(2) ? N1 C10 C9 . . 112.87(17) ? N1 C10 H4 . . 109.0 ? C9 C10 H4 . . 109.0 ? N1 C10 H3 . . 109.0 ? C9 C10 H3 . . 109.0 ? H4 C10 H3 . . 107.8 ? N1 C11 C12 . . 111.44(17) ? N1 C11 H14 . . 109.3 ? C12 C11 H14 . . 109.3 ? N1 C11 H13 . . 109.3 ? C12 C11 H13 . . 109.3 ? H14 C11 H13 . . 108.0 ? N3 C12 C13 . . 121.7(2) ? N3 C12 C11 . . 116.26(17) ? C13 C12 C11 . . 122.0(2) ? C12 C13 C14 . . 118.4(2) ? C12 C13 H15 . . 120.8 ? C14 C13 H15 . . 120.8 ? C15 C14 C13 . . 120.0(2) ? C15 C14 H16 . . 120.0 ? C13 C14 H16 . . 120.0 ? C14 C15 C16 . . 118.7(2) ? C14 C15 H17 . . 120.7 ? C16 C15 H17 . . 120.7 ? N3 C16 C15 . . 122.0(2) ? N3 C16 H18 . . 119.0 ? C15 C16 H18 . . 119.0 ? N1 C17 C18 . . 110.67(17) ? N1 C17 H8 . . 109.5 ? C18 C17 H8 . . 109.5 ? N1 C17 H7 . . 109.5 ? C18 C17 H7 . . 109.5 ? H8 C17 H7 . . 108.1 ? N2 C18 C19 . . 122.1(2) ? N2 C18 C17 . . 115.28(18) ? C19 C18 C17 . . 122.6(2) ? C18 C19 C20 . . 119.4(2) ? C18 C19 H9 . . 120.3 ? C20 C19 H9 . . 120.3 ? C19 C20 C21 . . 118.9(2) ? C19 C20 H10 . . 120.5 ? C21 C20 H10 . . 120.5 ? C22 C21 C20 . . 118.3(2) ? C22 C21 H11 . . 120.8 ? C20 C21 H11 . . 120.8 ? N2 C22 C21 . . 123.2(2) ? N2 C22 H12 . . 118.4 ? C21 C22 H12 . . 118.4 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O4 4_565 1.9701(16) ? Co1 O1 . 1.9805(15) ? Co1 N3 . 2.0565(18) ? Co1 N2 . 2.0734(18) ? Co1 N1 . 2.2832(18) ? S1 C2 . 1.711(2) ? S1 C5 . 1.723(2) ? N1 C17 . 1.467(3) ? N1 C11 . 1.479(3) ? N1 C10 . 1.496(3) ? N2 C22 . 1.335(3) ? N2 C18 . 1.345(3) ? N3 C12 . 1.338(3) ? N3 C16 . 1.356(3) ? O1 C6 . 1.283(3) ? O2 C6 . 1.231(3) ? O3 C1 . 1.234(3) ? O4 C1 . 1.269(3) ? O4 Co1 4_666 1.9700(16) ? C1 C2 . 1.491(3) ? C2 C3 . 1.373(3) ? C3 C4 . 1.415(3) ? C3 H1 . 0.93 ? C4 C5 . 1.359(3) ? C4 H2 . 0.93 ? C5 C6 . 1.484(3) ? C7 C8 . 1.378(3) ? C7 C9 3_666 1.389(3) ? C7 H6 . 0.93 ? C8 C9 . 1.400(3) ? C8 H5 . 0.93 ? C9 C7 3_666 1.389(3) ? C9 C10 . 1.507(3) ? C10 H4 . 0.97 ? C10 H3 . 0.97 ? C11 C12 . 1.506(3) ? C11 H14 . 0.97 ? C11 H13 . 0.97 ? C12 C13 . 1.387(3) ? C13 C14 . 1.389(3) ? C13 H15 . 0.93 ? C14 C15 . 1.373(4) ? C14 H16 . 0.93 ? C15 C16 . 1.375(3) ? C15 H17 . 0.93 ? C16 H18 . 0.93 ? C17 C18 . 1.499(3) ? C17 H8 . 0.97 ? C17 H7 . 0.97 ? C18 C19 . 1.379(3) ? C19 C20 . 1.380(3) ? C19 H9 . 0.93 ? C20 C21 . 1.386(3) ? C20 H10 . 0.93 ? C21 C22 . 1.380(3) ? C21 H11 . 0.93 ? C22 H12 . 0.93 ?