#------------------------------------------------------------------------------ #$Date: 2020-08-14 04:41:46 +0300 (Fri, 14 Aug 2020) $ #$Revision: 255305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705142.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_7705142 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 'C20 H20 Co N3 O5 S, C H4 O, H2 O' _chemical_formula_sum 'C21 H26 Co N3 O7 S' _chemical_formula_weight 523.44 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2020-06-16 deposited with the CCDC. 2020-08-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.055(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0732(2) _cell_length_b 15.1381(5) _cell_length_c 18.8040(6) _cell_measurement_reflns_used 3509 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 22.9654 _cell_measurement_theta_min 2.5292 _cell_volume 2292.34(12) _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 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0495 _diffrn_reflns_av_unetI/netI 0.0431 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 19547 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.73 _diffrn_source 'Sealed tube' _diffrn_source_type 'Fine Focus' _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6843 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.517 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _refine_diff_density_max 1.578 _refine_diff_density_min -1.365 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 45 _refine_ls_number_parameters 311 _refine_ls_number_reflns 4067 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 0.978 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0629 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+9.8374P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1548 _refine_ls_wR_factor_ref 0.1680 _reflns_number_gt 3219 _reflns_number_total 4067 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02153a2.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7705142 _shelx_res_file ; BL_Co_tpbn_tdc_rep_0m.res created by SHELXL-2014/7 TITL BL_Co_tpbn_tdc_rep_0m in P2(1)/c CELL 0.71073 8.0732 15.1381 18.804 90 94.055 90 ZERR 4 0.0002 0.0005 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S Co UNIT 84 104 12 28 4 4 L.S. 5 ACTA BOND $H FMAP 2 PLAN 20 CONF FREE C20 C20A DFIX 1.51 0.01 N2 C19 DFIX 1.54 0.01 C19 C20 C19 C20A TEMP -173 WGHT 0.081924 9.837420 FVAR 0.14864 CO1 6 0.623877 0.750722 0.614241 11.00000 0.01711 0.02764 = 0.02233 0.00207 -0.00080 0.00134 S1 5 1.047408 1.014890 0.765201 11.00000 0.01832 0.03005 = 0.02784 0.00553 -0.00175 -0.00410 AFIX 6 O1S 4 0.045314 0.547458 0.939374 11.00000 0.09889 0.07623 = 0.08873 -0.04251 -0.04006 0.01995 H1SA 2 -0.012061 0.591236 0.920477 11.00000 -1.50000 H1SB 2 0.040839 0.502971 0.910002 11.00000 -1.50000 AFIX 0 O1 4 0.774331 0.644090 0.641060 11.00000 0.02504 0.04332 = 0.02550 0.00157 0.00386 0.01495 O2 4 0.953625 0.644139 0.554410 11.00000 0.03852 0.04949 = 0.03208 0.00322 0.00846 0.01530 O3 4 0.730035 0.835047 0.693088 11.00000 0.01955 0.03775 = 0.02957 0.00139 -0.00106 -0.00847 O4 4 0.946568 0.897818 0.643673 11.00000 0.02490 0.04136 = 0.03623 0.00196 0.00451 -0.00728 O5 4 0.801489 0.796697 0.541342 11.00000 0.02784 0.05185 = 0.02339 0.00975 -0.00295 -0.00897 AFIX 7 H19 2 0.867604 0.835054 0.563055 11.00000 -1.50000 H20 2 0.749338 0.821438 0.504432 11.00000 -1.50000 AFIX 0 O6 4 0.750566 0.690145 0.858322 11.00000 0.06366 0.23977 = 0.29875 -0.17081 -0.01480 0.00241 N1 3 0.460629 0.709981 0.691258 11.00000 0.02026 0.02726 = 0.02360 -0.00219 -0.00114 -0.00645 N2 3 0.414019 0.844322 0.596493 11.00000 0.02567 0.02146 = 0.04008 0.00425 -0.00971 -0.00251 N3 3 0.491507 0.693914 0.524434 11.00000 0.02457 0.03140 = 0.02431 0.00257 -0.00110 -0.00192 C1 1 0.902562 0.617390 0.611823 11.00000 0.02866 0.03789 = 0.02824 -0.00361 -0.00313 0.00802 C2 1 1.000296 1.045617 0.849681 11.00000 0.02747 0.04049 = 0.02714 0.00496 -0.00270 -0.00868 C3 1 0.872977 0.997037 0.872484 11.00000 0.03988 0.05517 = 0.02822 0.00008 0.00612 -0.02105 AFIX 43 H1 2 0.830551 1.004352 0.917968 11.00000 -1.20000 AFIX 0 C4 1 0.810323 0.934888 0.822060 11.00000 0.03477 0.04989 = 0.03421 0.00267 -0.00136 -0.02411 AFIX 43 H2 2 0.720654 0.896200 0.829714 11.00000 -1.20000 AFIX 0 C5 1 0.892074 0.935927 0.760715 11.00000 0.01899 0.03729 = 0.03064 0.00610 -0.00503 -0.00377 C6 1 0.854674 0.884954 0.693977 11.00000 0.01857 0.02952 = 0.03582 0.00620 -0.00415 0.00059 C7 1 0.357634 0.857929 0.668953 11.00000 0.02698 0.02835 = 0.05715 -0.01866 -0.00935 0.01005 AFIX 23 H4 2 0.246837 0.886263 0.665477 11.00000 -1.20000 H3 2 0.435892 0.897790 0.696205 11.00000 -1.20000 AFIX 0 C8 1 0.348381 0.771367 0.707392 11.00000 0.01921 0.04645 = 0.02951 -0.01924 -0.00197 -0.00052 C9 1 0.235611 0.755807 0.757298 11.00000 0.02190 0.11089 = 0.03224 -0.01903 0.00400 -0.00464 AFIX 43 H5 2 0.154519 0.799135 0.766220 11.00000 -1.20000 AFIX 0 C10 1 0.240238 0.677386 0.794354 11.00000 0.02974 0.15081 = 0.03070 -0.00564 0.00430 -0.03784 AFIX 43 H6 2 0.164817 0.666266 0.829866 11.00000 -1.20000 AFIX 0 C11 1 0.355811 0.616094 0.778788 11.00000 0.05254 0.08228 = 0.03225 0.02116 -0.01404 -0.04372 AFIX 43 H7 2 0.362582 0.561754 0.804099 11.00000 -1.20000 AFIX 0 C12 1 0.464026 0.632791 0.725933 11.00000 0.04014 0.03428 = 0.02878 0.00384 -0.00767 -0.01375 AFIX 43 H8 2 0.541417 0.588716 0.714322 11.00000 -1.20000 AFIX 0 C13 1 0.279673 0.799901 0.551523 11.00000 0.02135 0.02584 = 0.04022 0.00566 -0.01214 -0.00169 AFIX 23 H10 2 0.222004 0.844515 0.520244 11.00000 -1.20000 H9 2 0.197629 0.775343 0.582891 11.00000 -1.20000 AFIX 0 C14 1 0.340201 0.727228 0.506231 11.00000 0.02252 0.02410 = 0.03169 0.01202 -0.00331 -0.00725 C15 1 0.239476 0.691667 0.450778 11.00000 0.02791 0.03952 = 0.05138 0.00515 -0.01050 -0.00712 AFIX 43 H15 2 0.132972 0.716166 0.438432 11.00000 -1.20000 AFIX 0 C16 1 0.295582 0.620128 0.413574 11.00000 0.04024 0.04047 = 0.03564 -0.00258 -0.00705 -0.01497 AFIX 43 H16 2 0.227313 0.594543 0.375817 11.00000 -1.20000 AFIX 0 C17 1 0.451186 0.586263 0.431683 11.00000 0.04552 0.03681 = 0.03085 -0.00232 0.00476 -0.00413 AFIX 43 H17 2 0.492111 0.537057 0.406924 11.00000 -1.20000 AFIX 0 C18 1 0.546117 0.625756 0.486798 11.00000 0.03385 0.04032 = 0.02576 -0.00116 0.00336 0.00271 AFIX 43 H18 2 0.654798 0.603760 0.498613 11.00000 -1.20000 AFIX 0 C19 1 0.459767 0.932062 0.567357 11.00000 0.09513 0.03162 = 0.13583 0.03911 -0.07532 -0.03368 C20 1 0.494049 0.934872 0.490983 10.60000 0.01792 0.11093 = 0.13779 0.11709 -0.03170 -0.02929 C20A 1 0.404590 1.023959 0.543779 10.40000 0.03872 0.39553 = 0.13216 -0.20436 -0.04453 0.09748 C21 1 0.904211 0.694372 0.889275 11.00000 0.05414 0.05400 = 0.05139 -0.00090 -0.02205 -0.00988 HKLF 4 REM BL_Co_tpbn_tdc_rep_0m in P2(1)/c REM R1 = 0.0629 for 3219 Fo > 4sig(Fo) and 0.0792 for all 4067 data REM 311 parameters refined using 3 restraints END WGHT 0.0806 7.5641 REM Highest difference peak 1.578, deepest hole -1.365, 1-sigma level 0.106 Q1 1 0.7507 0.6416 0.9085 11.00000 0.05 1.58 Q2 1 0.3876 0.9998 0.5501 11.00000 0.05 1.06 Q3 1 0.4859 0.9588 0.5111 11.00000 0.05 1.02 Q4 1 0.5003 0.9059 0.5592 11.00000 0.05 0.67 Q5 1 0.8515 0.7415 0.5467 11.00000 0.05 0.63 Q6 1 0.5551 0.9385 0.5727 11.00000 0.05 0.59 Q7 1 0.3079 0.9857 0.5895 11.00000 0.05 0.51 Q8 1 0.3952 0.9198 0.4662 11.00000 0.05 0.49 Q9 1 0.5594 0.9018 0.5017 11.00000 0.05 0.45 Q10 1 0.4053 0.9171 0.5864 11.00000 0.05 0.40 Q11 1 1.0339 1.0326 0.8115 11.00000 0.05 0.39 Q12 1 0.5119 0.9640 0.6207 11.00000 0.05 0.39 Q13 1 0.9123 0.6902 0.8621 11.00000 0.05 0.37 Q14 1 0.0000 0.5000 1.0000 10.50000 0.05 0.36 Q15 1 0.9526 0.9808 0.7486 11.00000 0.05 0.35 Q16 1 0.5253 0.7211 0.6553 11.00000 0.05 0.35 Q17 1 0.6931 0.6250 0.8431 11.00000 0.05 0.35 Q18 1 0.6908 0.7840 0.5784 11.00000 0.05 0.34 Q19 1 0.8656 0.7356 0.8733 11.00000 0.05 0.34 Q20 1 0.9405 0.6633 0.9168 11.00000 0.05 0.33 ; _shelx_res_checksum 22820 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.62388(7) 0.75072(4) 0.61424(3) 0.0225(2) Uani d . . . 1 . . S S1 1.04741(13) 1.01489(8) 0.76520(6) 0.0256(3) Uani d . . . 1 . . O O1S 0.0453(8) 0.5475(4) 0.9394(3) 0.0902(19) Uani d . . G 1 . . H H1SA -0.0121 0.5912 0.9205 0.135 Uiso d U . G 1 . . H H1SB 0.0408 0.503 0.91 0.135 Uiso d U . G 1 . . O O1 0.7743(4) 0.6441(2) 0.64106(17) 0.0312(8) Uani d . . . 1 . . O O2 0.9536(4) 0.6441(2) 0.55441(18) 0.0397(9) Uani d . . . 1 . . O O3 0.7300(4) 0.8350(2) 0.69309(17) 0.0291(8) Uani d . . . 1 . . O O4 0.9466(4) 0.8978(2) 0.64367(18) 0.0341(8) Uani d . . . 1 . . O O5 0.8015(4) 0.7967(2) 0.54134(17) 0.0346(8) Uani d . . . 1 . . H H19 0.8676 0.8351 0.5631 0.052 Uiso d U . R 1 . . H H20 0.7493 0.8214 0.5044 0.052 Uiso d U . R 1 . . O O6 0.7506(9) 0.6901(7) 0.8583(6) 0.202(6) Uani d . . . 1 . . N N1 0.4606(4) 0.7100(2) 0.69126(19) 0.0238(8) Uani d . . . 1 . . N N2 0.4140(5) 0.8443(2) 0.5965(2) 0.0296(9) Uani d . . D 1 . . N N3 0.4915(5) 0.6939(3) 0.5244(2) 0.0269(9) Uani d . . . 1 . . C C1 0.9026(6) 0.6174(3) 0.6118(3) 0.0318(11) Uani d . . . 1 . . C C2 1.0003(6) 1.0456(3) 0.8497(2) 0.0319(11) Uani d . . . 1 . . C C3 0.8730(7) 0.9970(4) 0.8725(3) 0.0409(13) Uani d . . . 1 . . H H1 0.8306 1.0044 0.918 0.049 Uiso calc U . R 1 . . C C4 0.8103(7) 0.9349(4) 0.8221(3) 0.0398(13) Uani d . . . 1 . . H H2 0.7207 0.8962 0.8297 0.048 Uiso calc U . R 1 . . C C5 0.8921(5) 0.9359(3) 0.7607(3) 0.0293(11) Uani d . . . 1 . . C C6 0.8547(6) 0.8850(3) 0.6940(3) 0.0283(11) Uani d . . . 1 . . C C7 0.3576(6) 0.8579(3) 0.6690(3) 0.0381(13) Uani d . . . 1 . . H H4 0.2468 0.8863 0.6655 0.046 Uiso calc U . R 1 . . H H3 0.4359 0.8978 0.6962 0.046 Uiso calc U . R 1 . . C C8 0.3484(6) 0.7714(4) 0.7074(3) 0.0319(12) Uani d . . . 1 . . C C9 0.2356(7) 0.7558(5) 0.7573(3) 0.0549(18) Uani d . . . 1 . . H H5 0.1545 0.7991 0.7662 0.066 Uiso calc U . R 1 . . C C10 0.2402(8) 0.6774(7) 0.7944(3) 0.070(2) Uani d . . . 1 . . H H6 0.1648 0.6663 0.8299 0.084 Uiso calc U . R 1 . . C C11 0.3558(8) 0.6161(5) 0.7788(3) 0.0565(19) Uani d . . . 1 . . H H7 0.3626 0.5618 0.8041 0.068 Uiso calc U . R 1 . . C C12 0.4640(7) 0.6328(3) 0.7259(3) 0.0349(12) Uani d . . . 1 . . H H8 0.5414 0.5887 0.7143 0.042 Uiso calc U . R 1 . . C C13 0.2797(6) 0.7999(3) 0.5515(3) 0.0298(11) Uani d . . . 1 . . H H10 0.222 0.8445 0.5202 0.036 Uiso calc U . R 1 . . H H9 0.1976 0.7753 0.5829 0.036 Uiso calc U . R 1 . . C C14 0.3402(6) 0.7272(3) 0.5062(3) 0.0264(10) Uani d . . . 1 . . C C15 0.2395(6) 0.6917(4) 0.4508(3) 0.0402(13) Uani d . . . 1 . . H H15 0.133 0.7162 0.4384 0.048 Uiso calc U . R 1 . . C C16 0.2956(7) 0.6201(4) 0.4136(3) 0.0392(13) Uani d . . . 1 . . H H16 0.2273 0.5945 0.3758 0.047 Uiso calc U . R 1 . . C C17 0.4512(7) 0.5863(4) 0.4317(3) 0.0376(12) Uani d . . . 1 . . H H17 0.4921 0.5371 0.4069 0.045 Uiso calc U . R 1 . . C C18 0.5461(6) 0.6258(3) 0.4868(2) 0.0333(11) Uani d . . . 1 . . H H18 0.6548 0.6038 0.4986 0.04 Uiso calc U . R 1 . . C C19 0.4598(10) 0.9321(4) 0.5674(5) 0.091(3) Uani d . . D 1 . . C C20 0.4940(11) 0.9349(8) 0.4910(6) 0.091(6) Uani d . P D 0.6 . . C C20A 0.405(2) 1.0240(9) 0.5438(9) 0.19(2) Uani d . P D 0.4 . . C C21 0.9042(8) 0.6944(4) 0.8893(3) 0.0544(16) Uani d . . . 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 0.0171(3) 0.0276(4) 0.0223(4) 0.0013(2) -0.0008(2) 0.0021(3) S1 0.0183(6) 0.0301(6) 0.0278(6) -0.0041(4) -0.0017(4) 0.0055(5) O1S 0.099(4) 0.076(4) 0.089(4) 0.020(3) -0.040(3) -0.043(3) O1 0.0250(17) 0.043(2) 0.0255(17) 0.0149(15) 0.0039(13) 0.0016(15) O2 0.039(2) 0.049(2) 0.032(2) 0.0153(17) 0.0085(16) 0.0032(17) O3 0.0195(16) 0.0378(19) 0.0296(17) -0.0085(14) -0.0011(13) 0.0014(15) O4 0.0249(18) 0.041(2) 0.0362(19) -0.0073(15) 0.0045(15) 0.0020(16) O5 0.0278(18) 0.052(2) 0.0234(17) -0.0090(16) -0.0029(14) 0.0097(16) O6 0.064(4) 0.240(11) 0.299(13) 0.002(6) -0.015(6) -0.171(10) N1 0.0203(19) 0.027(2) 0.0236(19) -0.0065(16) -0.0011(15) -0.0022(17) N2 0.026(2) 0.021(2) 0.040(2) -0.0025(16) -0.0097(18) 0.0042(18) N3 0.025(2) 0.031(2) 0.024(2) -0.0019(17) -0.0011(16) 0.0026(17) C1 0.029(3) 0.038(3) 0.028(3) 0.008(2) -0.003(2) -0.004(2) C2 0.027(3) 0.040(3) 0.027(3) -0.009(2) -0.003(2) 0.005(2) C3 0.040(3) 0.055(4) 0.028(3) -0.021(3) 0.006(2) 0.000(2) C4 0.035(3) 0.050(3) 0.034(3) -0.024(3) -0.001(2) 0.003(2) C5 0.019(2) 0.037(3) 0.031(3) -0.004(2) -0.0050(19) 0.006(2) C6 0.019(2) 0.030(3) 0.036(3) 0.0006(19) -0.004(2) 0.006(2) C7 0.027(3) 0.028(3) 0.057(3) 0.010(2) -0.009(2) -0.019(2) C8 0.019(2) 0.046(3) 0.030(3) -0.001(2) -0.0020(19) -0.019(2) C9 0.022(3) 0.111(6) 0.032(3) -0.005(3) 0.004(2) -0.019(4) C10 0.030(3) 0.151(8) 0.031(3) -0.038(4) 0.004(3) -0.006(4) C11 0.053(4) 0.082(5) 0.032(3) -0.044(4) -0.014(3) 0.021(3) C12 0.040(3) 0.034(3) 0.029(3) -0.014(2) -0.008(2) 0.004(2) C13 0.021(2) 0.026(2) 0.040(3) -0.0017(19) -0.012(2) 0.006(2) C14 0.023(2) 0.024(2) 0.032(3) -0.0072(19) -0.0033(19) 0.012(2) C15 0.028(3) 0.040(3) 0.051(3) -0.007(2) -0.010(2) 0.005(3) C16 0.040(3) 0.040(3) 0.036(3) -0.015(2) -0.007(2) -0.003(2) C17 0.046(3) 0.037(3) 0.031(3) -0.004(2) 0.005(2) -0.002(2) C18 0.034(3) 0.040(3) 0.026(3) 0.003(2) 0.003(2) -0.001(2) C19 0.095(6) 0.032(3) 0.136(8) -0.034(4) -0.075(6) 0.039(4) C20 0.018(5) 0.111(10) 0.138(12) -0.029(6) -0.032(6) 0.117(10) C20A 0.039(11) 0.40(5) 0.13(2) 0.10(2) -0.045(13) -0.20(3) C21 0.054(4) 0.054(4) 0.051(4) -0.010(3) -0.022(3) -0.001(3) 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Co1 O3 . . 95.72(13) ? O1 Co1 N3 . . 97.62(14) ? O3 Co1 N3 . . 166.25(14) ? O1 Co1 N1 . . 89.37(14) ? O3 Co1 N1 . . 86.37(13) ? N3 Co1 N1 . . 97.11(14) ? O1 Co1 O5 . . 90.08(13) ? O3 Co1 O5 . . 89.78(13) ? N3 Co1 O5 . . 86.85(14) ? N1 Co1 O5 . . 176.03(13) ? O1 Co1 N2 . . 165.63(14) ? O3 Co1 N2 . . 89.26(14) ? N3 Co1 N2 . . 78.58(15) ? N1 Co1 N2 . . 77.47(15) ? O5 Co1 N2 . . 103.44(14) ? C2 S1 C5 . . 91.4(2) ? H1SA O1S H1SB . . 109.5 ? C1 O1 Co1 . . 128.8(3) ? C6 O3 Co1 . . 131.5(3) ? Co1 O5 H19 . . 109.2 ? Co1 O5 H20 . . 109.8 ? H19 O5 H20 . . 109.4 ? C12 N1 C8 . . 118.9(4) ? C12 N1 Co1 . . 126.6(3) ? C8 N1 Co1 . . 114.5(3) ? C7 N2 C13 . . 109.1(4) ? C7 N2 C19 . . 108.3(5) ? C13 N2 C19 . . 112.5(4) ? C7 N2 Co1 . . 103.4(3) ? C13 N2 Co1 . . 108.4(3) ? C19 N2 Co1 . . 114.7(4) ? C18 N3 C14 . . 118.7(4) ? C18 N3 Co1 . . 124.5(3) ? C14 N3 Co1 . . 116.7(3) ? O2 C1 O1 . . 126.8(4) ? O2 C1 C2 . 2_746 117.4(4) ? O1 C1 C2 . 2_746 115.9(4) ? C3 C2 C1 . 2_756 128.5(5) ? C3 C2 S1 . . 111.5(4) ? C1 C2 S1 2_756 . 120.0(4) ? C2 C3 C4 . . 113.2(5) ? C2 C3 H1 . . 123.4 ? C4 C3 H1 . . 123.4 ? C5 C4 C3 . . 112.9(4) ? C5 C4 H2 . . 123.5 ? C3 C4 H2 . . 123.6 ? C4 C5 C6 . . 128.6(4) ? C4 C5 S1 . . 111.0(4) ? C6 C5 S1 . . 120.2(4) ? O3 C6 O4 . . 126.7(5) ? O3 C6 C5 . . 116.0(4) ? O4 C6 C5 . . 117.3(4) ? N2 C7 C8 . . 110.5(4) ? N2 C7 H4 . . 109.5 ? C8 C7 H4 . . 109.5 ? N2 C7 H3 . . 109.5 ? C8 C7 H3 . . 109.5 ? H4 C7 H3 . . 108.1 ? N1 C8 C9 . . 121.6(6) ? N1 C8 C7 . . 115.9(4) ? C9 C8 C7 . . 122.5(5) ? C8 C9 C10 . . 119.9(6) ? C8 C9 H5 . . 120.0 ? C10 C9 H5 . . 120.0 ? C11 C10 C9 . . 118.3(6) ? C11 C10 H6 . . 120.9 ? C9 C10 H6 . . 120.9 ? C10 C11 C12 . . 120.2(6) ? C10 C11 H7 . . 119.9 ? C12 C11 H7 . . 119.9 ? N1 C12 C11 . . 121.0(6) ? N1 C12 H8 . . 119.5 ? C11 C12 H8 . . 119.5 ? N2 C13 C14 . . 113.7(4) ? N2 C13 H10 . . 108.8 ? C14 C13 H10 . . 108.8 ? N2 C13 H9 . . 108.8 ? C14 C13 H9 . . 108.8 ? H10 C13 H9 . . 107.7 ? N3 C14 C15 . . 121.4(5) ? N3 C14 C13 . . 117.3(4) ? C15 C14 C13 . . 121.1(4) ? C16 C15 C14 . . 119.3(5) ? C16 C15 H15 . . 120.4 ? C14 C15 H15 . . 120.4 ? C17 C16 C15 . . 119.5(5) ? C17 C16 H16 . . 120.3 ? C15 C16 H16 . . 120.3 ? C16 C17 C18 . . 118.2(5) ? C16 C17 H17 . . 120.9 ? C18 C17 H17 . . 120.9 ? N3 C18 C17 . . 122.9(5) ? N3 C18 H18 . . 118.6 ? C17 C18 H18 . . 118.6 ? C20 C19 N2 . . 116.7(6) ? C20 C19 C20A . . 76.2(9) ? N2 C19 C20A . . 148.0(11) ? C20A C20 C19 3_676 . 134.0(13) ? C20A C20 C20 3_676 3_676 64.7(8) ? C19 C20 C20 . 3_676 82.8(9) ? C20 C20A C19 3_676 . 114.9(12) ? 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 O1 . 2.061(3) ? Co1 O3 . 2.093(3) ? Co1 N3 . 2.116(4) ? Co1 N1 . 2.118(4) ? Co1 O5 . 2.167(3) ? Co1 N2 . 2.216(4) ? S1 C2 . 1.723(5) ? S1 C5 . 1.730(5) ? O1S H1SA . 0.8699 ? O1S H1SB . 0.8701 ? O1 C1 . 1.272(6) ? O2 C1 . 1.250(6) ? O3 C6 . 1.257(6) ? O4 C6 . 1.258(6) ? O5 H19 . 0.8706 ? O5 H20 . 0.8706 ? O6 C21 . 1.334(9) ? N1 C12 . 1.337(6) ? N1 C8 . 1.347(6) ? N2 C7 . 1.481(7) ? N2 C13 . 1.488(6) ? N2 C19 . 1.493(6) ? N3 C18 . 1.343(6) ? N3 C14 . 1.343(6) ? C1 C2 2_746 1.496(7) ? C2 C3 . 1.358(7) ? C2 C1 2_756 1.496(7) ? C3 C4 . 1.404(7) ? C3 H1 . 0.95 ? C4 C5 . 1.369(7) ? C4 H2 . 0.95 ? C5 C6 . 1.486(7) ? C7 C8 . 1.501(8) ? C7 H4 . 0.99 ? C7 H3 . 0.99 ? C8 C9 . 1.373(8) ? C9 C10 . 1.376(11) ? C9 H5 . 0.95 ? C10 C11 . 1.362(11) ? C10 H6 . 0.95 ? C11 C12 . 1.392(8) ? C11 H7 . 0.95 ? C12 H8 . 0.95 ? C13 C14 . 1.494(7) ? C13 H10 . 0.99 ? C13 H9 . 0.99 ? C14 C15 . 1.385(7) ? C15 C16 . 1.383(8) ? C15 H15 . 0.95 ? C16 C17 . 1.377(8) ? C16 H16 . 0.95 ? C17 C18 . 1.381(7) ? C17 H17 . 0.95 ? C18 H18 . 0.95 ? C19 C20 . 1.482(9) ? C19 C20A . 1.517(10) ? C20 C20A 3_676 1.25(2) ? C20 C20 3_676 2.00(3) ? C20A C20 3_676 1.25(2) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Co1 O1 C1 O2 . . . . -9.6(8) ? Co1 O1 C1 C2 . . . 2_746 171.3(3) ? C5 S1 C2 C3 . . . . 0.3(4) ? C5 S1 C2 C1 . . . 2_756 179.8(4) ? C1 C2 C3 C4 2_756 . . . 180.0(5) ? S1 C2 C3 C4 . . . . -0.6(7) ? C2 C3 C4 C5 . . . . 0.6(7) ? C3 C4 C5 C6 . . . . -175.3(5) ? C3 C4 C5 S1 . . . . -0.3(6) ? C2 S1 C5 C4 . . . . 0.0(4) ? C2 S1 C5 C6 . . . . 175.5(4) ? Co1 O3 C6 O4 . . . . 2.2(7) ? Co1 O3 C6 C5 . . . . 179.8(3) ? C4 C5 C6 O3 . . . . 1.1(8) ? S1 C5 C6 O3 . . . . -173.5(3) ? C4 C5 C6 O4 . . . . 179.0(5) ? S1 C5 C6 O4 . . . . 4.4(6) ? C13 N2 C7 C8 . . . . 70.6(5) ? C19 N2 C7 C8 . . . . -166.7(4) ? Co1 N2 C7 C8 . . . . -44.6(4) ? C12 N1 C8 C9 . . . . -1.4(7) ? Co1 N1 C8 C9 . . . . -178.8(4) ? C12 N1 C8 C7 . . . . 177.0(4) ? Co1 N1 C8 C7 . . . . -0.3(5) ? N2 C7 C8 N1 . . . . 32.4(6) ? N2 C7 C8 C9 . . . . -149.1(5) ? N1 C8 C9 C10 . . . . 2.8(8) ? C7 C8 C9 C10 . . . . -175.6(5) ? C8 C9 C10 C11 . . . . -1.6(9) ? C9 C10 C11 C12 . . . . -0.9(9) ? C8 N1 C12 C11 . . . . -1.1(7) ? Co1 N1 C12 C11 . . . . 175.9(3) ? C10 C11 C12 N1 . . . . 2.3(8) ? C7 N2 C13 C14 . . . . -136.7(4) ? C19 N2 C13 C14 . . . . 103.2(6) ? Co1 N2 C13 C14 . . . . -24.7(5) ? C18 N3 C14 C15 . . . . 1.3(7) ? Co1 N3 C14 C15 . . . . -176.4(4) ? C18 N3 C14 C13 . . . . 176.9(4) ? Co1 N3 C14 C13 . . . . -0.8(5) ? N2 C13 C14 N3 . . . . 18.1(6) ? N2 C13 C14 C15 . . . . -166.2(4) ? N3 C14 C15 C16 . . . . 0.3(8) ? C13 C14 C15 C16 . . . . -175.2(5) ? C14 C15 C16 C17 . . . . -0.8(8) ? C15 C16 C17 C18 . . . . -0.2(8) ? C14 N3 C18 C17 . . . . -2.4(7) ? Co1 N3 C18 C17 . . . . 175.1(4) ? C16 C17 C18 N3 . . . . 1.8(8) ? C7 N2 C19 C20 . . . . -170.6(6) ? C13 N2 C19 C20 . . . . -50.0(8) ? Co1 N2 C19 C20 . . . . 74.5(7) ? C7 N2 C19 C20A . . . . -63.1(18) ? C13 N2 C19 C20A . . . . 57.5(19) ? Co1 N2 C19 C20A . . . . -178.0(16) ? N2 C19 C20 C20A . . . 3_676 -142.8(13) ? C20A C19 C20 C20A . . . 3_676 68.6(16) ? N2 C19 C20 C20 . . . 3_676 173.5(7) ? C20A C19 C20 C20 . . . 3_676 24.9(8) ? C20 C19 C20A C20 . . . 3_676 -47.5(14) ? N2 C19 C20A C20 . . . 3_676 -166.2(15) ?