#------------------------------------------------------------------------------ #$Date: 2024-01-06 10:02:25 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288802 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247730.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_7247730 loop_ _publ_author_name 'Uvarova, Marina A.' 'Lutsenko, Irina A.' 'Babeshkin, Konstantin A.' 'Sokolov, Andrey V.' 'Alexandrov, Eugeny V.' 'Efimov, Nikolay N.' 'Shmelev, Maxim A.' 'Khoroshilov, Andrey V.' 'Eremenko, Igor L.' 'Kiskin, Mikhail A.' _publ_section_title ; Solvent effect in the chemical design of coordination polymers of various topologies with Co2+ and Ni2+ ions and 2-furoate anions ; _journal_issue 48 _journal_name_full CrystEngComm _journal_page_first 6786 _journal_page_last 6795 _journal_paper_doi 10.1039/D3CE00813D _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C48 H48 Co2 N4 O16' _chemical_formula_sum 'C48 H48 Co2 N4 O16' _chemical_formula_weight 1054.76 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-02-20 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2023-05-26 deposited with the CCDC. 2023-11-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.994(3) _cell_length_b 18.489(4) _cell_length_c 20.221(4) _cell_measurement_reflns_used 1305 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 28.10 _cell_measurement_theta_min 2.62 _cell_volume 4858.0(18) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 150.0 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0977 _diffrn_reflns_av_unetI/netI 0.1362 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 29590 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 1.863 _exptl_absorpt_coefficient_mu 0.758 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6698 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1440 before and 0.0716 after correction. The Ratio of minimum to maximum transmission is 0.8977. The \l/2 correction factor is Not present. ; _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description parallelograme _exptl_crystal_F_000 2184 _exptl_crystal_preparation 'Magnetic properties,TGA' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.441 _refine_diff_density_min -0.503 _refine_diff_density_rms 0.086 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.40(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 644 _refine_ls_number_reflns 11108 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all 0.1222 _refine_ls_R_factor_gt 0.0675 _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^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1084 _refine_ls_wR_factor_ref 0.1274 _reflns_Friedel_coverage 0.812 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 7046 _reflns_number_total 11108 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00813d2.cif _cod_data_source_block 1_a _cod_depositor_comments 'Adding full bibliography for 7247730--7247733.cif.' _cod_original_cell_volume 4858.1(17) _cod_database_code 7247730 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.992 _shelx_estimated_absorpt_t_min 0.928 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.60(2) 0.40(2) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 3. Restrained distances O13-H13 0.87 with sigma of 0.01 O16-H16 0.87 with sigma of 0.01 C01X-H16 1.911779 with sigma of 0.02 Co1-H13 2.719016 with sigma of 0.02 Co2-H16 2.742689 with sigma of 0.02 C00W-H13 1.937447 with sigma of 0.02 4.a Aromatic/amide H refined with riding coordinates: C8(H8), C22(H22), C36(H36), C34(H34), C29(H29), C30(H30), C26(H26), C27(H27), C37(H37), C15(H15A), C31(H31), C43(H43), C33(H33), C44(H44), C25(H25), C38(H38), C21(H21), C20(H20), C42(H42), C39(H39), C13(H13A), C24(H24), C9(H9), C14(H14A), C10(H10), C3(H3), C32(H32), C18(H18), C19(H19), C4(H4), C5(H5), C41(H41) 4.b Idealised Me refined as rotating group: C00W(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01Q(H01D,H01E,H01F), C01X(H01G, H01H,H01I) 4.c Idealised tetrahedral OH refined as rotating group: O14(H14), O15(H15) ; _shelx_res_file ; TITL 1_a.res in P2(1)2(1)2(1) 1_a.res created by SHELXL-2018/3 at 11:38:46 on 20-Feb-2021 REM Old TITL 1 in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.154, Rweak 0.040, Alpha 0.168, Orientation as input REM Flack x = 0.412 ( 0.018 ) from Parsons' quotients REM Formula found by SHELXT: C39 Co2 N11 O19 CELL 0.71073 12.9944 18.4887 20.2212 90 90 90 ZERR 4 0.0029 0.0038 0.0039 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Co N O UNIT 192 192 8 16 64 DFIX 0.87 0.01 O13 H13 DANG 1.911779 0.02 C01X H16 DANG 2.719016 0.02 Co1 H13 DFIX 0.87 0.01 O16 H16 DANG 2.742689 0.02 Co2 H16 DANG 1.937447 0.02 C00W H13 L.S. 10 PLAN 1 SIZE 0.01 0.02 0.1 TEMP -123.15 CONF BOND $H LIST 6 MORE -1 fmap 2 acta SHEL 0.77 30 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -2 4 2 OMIT 0 5 2 REM REM REM WGHT 0.033700 BASF 0.40395 FVAR 0.15126 CO1 3 0.621782 0.407880 0.844540 11.00000 0.01890 0.01888 = 0.01498 0.00627 0.00036 -0.00025 CO2 3 0.628864 0.915799 0.350358 11.00000 0.01697 0.01936 = 0.01424 0.00557 -0.00047 0.00139 O13 5 0.778074 0.383181 0.825687 11.00000 0.01549 0.02817 = 0.01856 0.00255 0.00190 -0.00062 H13 2 0.824447 0.404104 0.852039 11.00000 -1.50000 O10 5 0.546395 0.848360 0.287460 11.00000 0.02284 0.02610 = 0.01483 0.00358 0.00458 0.00009 O1 5 0.665791 0.482683 0.914562 11.00000 0.01858 0.02283 = 0.02103 0.00066 -0.00001 -0.00374 O14 5 0.464508 0.427422 0.864551 11.00000 0.02631 0.01972 = 0.02529 0.00191 0.00013 0.00239 AFIX 147 H14 2 0.433752 0.405237 0.834162 11.00000 -1.50000 AFIX 0 O15 5 0.490858 0.952974 0.394976 11.00000 0.01604 0.02419 = 0.02375 -0.00034 -0.00134 0.00177 AFIX 147 H15 2 0.517356 0.991670 0.408537 11.00000 -1.50000 AFIX 0 O4 5 0.581990 0.333914 0.772167 11.00000 0.02261 0.03015 = 0.01329 0.00040 0.00181 -0.00001 O9 5 0.736790 1.116790 0.536090 11.00000 0.02320 0.04054 = 0.04249 -0.01640 -0.00539 -0.00900 C8 1 0.575995 0.232256 0.661750 11.00000 0.02385 0.03463 = 0.02116 0.00810 0.00025 0.00172 AFIX 43 H8 2 0.644430 0.227492 0.677692 11.00000 -1.20000 AFIX 0 O16 5 0.767556 0.872650 0.312073 11.00000 0.02181 0.03524 = 0.01563 0.00189 0.00127 -0.00090 H16 2 0.766091 0.835496 0.284399 11.00000 -1.50000 N4 4 0.623891 0.000938 1.275236 11.00000 0.02468 0.02345 = 0.01890 0.00773 0.00012 -0.00196 N2 4 0.630868 0.832929 0.424289 11.00000 0.01945 0.02074 = 0.01616 0.00803 0.00654 0.00311 O3 5 0.850356 0.581988 1.007004 11.00000 0.03133 0.04934 = 0.04586 -0.02294 -0.00088 -0.00815 O2 5 0.838696 0.477863 0.912922 11.00000 0.02891 0.04127 = 0.04228 -0.01324 0.00222 0.00131 O7 5 0.714210 0.981917 0.412791 11.00000 0.02131 0.02736 = 0.01891 0.00282 0.00097 0.00032 C28 1 0.636155 0.723296 0.520610 11.00000 0.02215 0.02792 = 0.02093 0.01196 0.00625 0.00450 O8 5 0.591943 1.051977 0.459495 11.00000 0.02466 0.02890 = 0.02993 -0.00362 -0.00164 0.00453 C22 1 0.639606 0.622027 0.745805 11.00000 0.02509 0.02871 = 0.02839 0.00212 0.00255 0.00286 AFIX 43 H22 2 0.645387 0.670318 0.761420 11.00000 -1.20000 AFIX 0 O11 5 0.671066 0.799187 0.223664 11.00000 0.02741 0.03626 = 0.03880 -0.00839 0.00178 0.00601 N3 4 0.617642 0.326473 0.919169 11.00000 0.00947 0.02386 = 0.01832 0.00255 0.00212 -0.00109 C36 1 0.622121 0.201345 0.950052 11.00000 0.01571 0.01710 = 0.02610 0.00121 -0.00298 0.00117 AFIX 43 H36 2 0.624971 0.152148 0.936621 11.00000 -1.20000 AFIX 0 C7 1 0.500592 0.271955 0.688616 11.00000 0.02499 0.03155 = 0.03105 0.00002 -0.00686 -0.00598 C34 1 0.608459 0.292913 1.032518 11.00000 0.01685 0.02648 = 0.01319 0.00414 -0.00068 0.00015 AFIX 43 H34 2 0.604382 0.308011 1.077348 11.00000 -1.20000 AFIX 0 C29 1 0.632795 0.796382 0.537936 11.00000 0.01838 0.03758 = 0.00903 0.00627 0.00195 0.00001 AFIX 43 H29 2 0.632596 0.810107 0.583209 11.00000 -1.20000 AFIX 0 O12 5 0.526125 0.734185 0.146163 11.00000 0.03792 0.04280 = 0.03236 -0.01301 -0.00303 -0.00381 O5 5 0.410801 0.338021 0.769818 11.00000 0.01687 0.07576 = 0.06337 -0.03713 0.00465 -0.00066 C17 1 0.497753 0.782974 0.194104 11.00000 0.03310 0.02527 = 0.02194 -0.00324 0.00292 -0.00048 C2 1 0.755286 0.558885 0.985767 11.00000 0.02759 0.02597 = 0.03012 0.00191 -0.00590 -0.00878 N1 4 0.625039 0.494981 0.771179 11.00000 0.01922 0.03635 = 0.02449 0.01371 0.00241 0.00301 C30 1 0.629760 0.848732 0.489178 11.00000 0.01052 0.02460 = 0.01972 0.00333 0.00199 0.00212 AFIX 43 H30 2 0.626757 0.898089 0.502098 11.00000 -1.20000 AFIX 0 C00W 1 0.826045 0.377413 0.762147 11.00000 0.02495 0.05259 = 0.02855 0.00128 0.01056 -0.00449 AFIX 137 H00A 2 0.787907 0.342744 0.734882 11.00000 -1.50000 H00B 2 0.897119 0.360705 0.767568 11.00000 -1.50000 H00C 2 0.825937 0.424841 0.740508 11.00000 -1.50000 AFIX 0 O6 5 0.413500 0.265177 0.651453 11.00000 0.02664 0.07091 = 0.03952 -0.02513 -0.00962 0.00784 C6 1 0.494153 0.318016 0.747841 11.00000 0.02472 0.03194 = 0.01989 0.00488 -0.00536 0.00121 C16 1 0.578605 0.811001 0.238127 11.00000 0.03208 0.02035 = 0.01529 0.00543 -0.00149 0.00456 C26 1 0.635780 0.669458 0.631907 11.00000 0.03409 0.02698 = 0.02606 0.00964 0.00369 0.00426 AFIX 43 H26 2 0.634719 0.716893 0.649953 11.00000 -1.20000 AFIX 0 C27 1 0.637037 0.663516 0.567581 11.00000 0.02217 0.03268 = 0.02746 0.01257 0.00061 0.00497 AFIX 43 H27 2 0.638675 0.615970 0.549800 11.00000 -1.20000 AFIX 0 C37 1 0.625781 0.255823 0.903474 11.00000 0.02476 0.01966 = 0.01458 0.00614 -0.00182 0.00309 AFIX 43 H37 2 0.634423 0.242979 0.858326 11.00000 -1.20000 AFIX 0 C23 1 0.635876 0.608131 0.678923 11.00000 0.01318 0.02655 = 0.03116 0.00291 0.00832 0.00357 C15 1 0.824257 1.139481 0.567377 11.00000 0.03603 0.05480 = 0.03939 -0.02165 -0.00875 -0.01964 AFIX 43 H15A 2 0.826365 1.173951 0.602192 11.00000 -1.20000 AFIX 0 C31 1 0.635751 0.763382 0.407652 11.00000 0.01981 0.02229 = 0.02029 0.00343 0.00425 0.00050 AFIX 43 H31 2 0.638509 0.751442 0.361992 11.00000 -1.20000 AFIX 0 C43 1 0.676360 0.063026 1.283773 11.00000 0.04429 0.04041 = 0.02250 0.01843 -0.01100 -0.01739 AFIX 43 H43 2 0.714994 0.068779 1.323309 11.00000 -1.20000 AFIX 0 C33 1 0.608752 0.342514 0.983444 11.00000 0.01300 0.01980 = 0.02253 0.00378 0.00044 0.00212 AFIX 43 H33 2 0.602220 0.392006 0.995351 11.00000 -1.20000 AFIX 0 C44 1 0.677268 0.118288 1.238834 11.00000 0.04132 0.03823 = 0.02767 0.01778 -0.01117 -0.01684 AFIX 43 H44 2 0.714275 0.161426 1.248102 11.00000 -1.20000 AFIX 0 C25 1 0.620776 0.481245 0.706578 11.00000 0.03187 0.02463 = 0.02210 0.00342 0.00120 0.00432 AFIX 43 H25 2 0.613152 0.432595 0.692278 11.00000 -1.20000 AFIX 0 C01A 1 0.413165 0.493884 0.877502 11.00000 0.03970 0.04079 = 0.03063 0.00192 0.00109 0.02120 AFIX 137 H01A 2 0.425815 0.527663 0.841050 11.00000 -1.50000 H01B 2 0.439252 0.514663 0.918816 11.00000 -1.50000 H01C 2 0.339057 0.485112 0.881564 11.00000 -1.50000 AFIX 0 C38 1 0.611980 0.160956 1.066496 11.00000 0.02547 0.01955 = 0.03181 0.01149 0.00536 0.00475 AFIX 43 H38 2 0.599424 0.113218 1.051106 11.00000 -1.20000 AFIX 0 C21 1 0.634850 0.564917 0.790133 11.00000 0.03062 0.02667 = 0.02443 0.00609 -0.00109 -0.00108 AFIX 43 H21 2 0.638660 0.575346 0.836071 11.00000 -1.20000 AFIX 0 C20 1 0.439229 0.719147 0.112253 11.00000 0.06041 0.05211 = 0.03595 -0.01044 -0.00373 -0.02271 AFIX 43 H20 2 0.437081 0.686514 0.075990 11.00000 -1.20000 AFIX 0 C42 1 0.573286 -0.005825 1.218742 11.00000 0.03023 0.02325 = 0.02486 0.00097 -0.00381 -0.00163 AFIX 43 H42 2 0.536890 -0.049577 1.211002 11.00000 -1.20000 AFIX 0 C12 1 0.764980 1.066070 0.490578 11.00000 0.03000 0.02135 = 0.02049 -0.00533 0.00066 -0.00365 C39 1 0.626025 0.169665 1.130877 11.00000 0.02320 0.03380 = 0.03295 0.01673 -0.00200 0.00507 AFIX 43 H39 2 0.638342 0.217324 1.146550 11.00000 -1.20000 AFIX 0 C40 1 0.623944 0.111268 1.179531 11.00000 0.02218 0.02296 = 0.02629 0.01344 0.00196 -0.00038 C11 1 0.681133 1.031573 0.451898 11.00000 0.03417 0.01139 = 0.01711 -0.00046 0.00199 -0.00142 C13 1 0.867436 1.056364 0.492278 11.00000 0.02363 0.04445 = 0.03419 -0.01053 0.00445 -0.00462 AFIX 43 H13A 2 0.906463 1.023536 0.466253 11.00000 -1.20000 AFIX 0 C35 1 0.614207 0.218879 1.017027 11.00000 0.01569 0.02555 = 0.01853 0.00698 -0.00549 -0.00418 C1 1 0.755662 0.501394 0.933720 11.00000 0.03671 0.02078 = 0.01941 0.00119 -0.00617 -0.00178 C24 1 0.627199 0.536483 0.658737 11.00000 0.02335 0.03868 = 0.01959 0.00589 0.00666 0.00434 AFIX 43 H24 2 0.625612 0.524853 0.612988 11.00000 -1.20000 AFIX 0 C9 1 0.532706 0.197974 0.603562 11.00000 0.04618 0.03030 = 0.02857 -0.00203 0.00232 -0.00594 AFIX 43 H9 2 0.566209 0.165594 0.574115 11.00000 -1.20000 AFIX 0 C14 1 0.906526 1.106048 0.541807 11.00000 0.03060 0.07180 = 0.04268 -0.01133 -0.01002 -0.00879 AFIX 43 H14A 2 0.976476 1.113386 0.553707 11.00000 -1.20000 AFIX 0 C10 1 0.434523 0.221891 0.600126 11.00000 0.04631 0.06460 = 0.03670 -0.02395 -0.01172 0.00061 AFIX 43 H10 2 0.387168 0.209707 0.566112 11.00000 -1.20000 AFIX 0 C01Q 1 0.399465 0.968690 0.359816 11.00000 0.02176 0.06466 = 0.04188 -0.01036 -0.01437 0.02142 AFIX 137 H01D 2 0.376618 0.925392 0.336025 11.00000 -1.50000 H01E 2 0.412631 1.007715 0.328130 11.00000 -1.50000 H01F 2 0.345818 0.983853 0.390930 11.00000 -1.50000 AFIX 0 C3 1 0.679749 0.593303 1.017832 11.00000 0.04839 0.02296 = 0.02742 0.00088 0.00640 -0.00223 AFIX 43 H3 2 0.607853 0.586074 1.012453 11.00000 -1.20000 AFIX 0 C32 1 0.637046 0.707147 0.453416 11.00000 0.02475 0.01582 = 0.02590 0.00361 0.00048 0.00145 AFIX 43 H32 2 0.638521 0.658280 0.438924 11.00000 -1.20000 AFIX 0 C18 1 0.397020 0.796374 0.189251 11.00000 0.02848 0.08899 = 0.04575 -0.04123 -0.00632 0.00710 AFIX 43 H18 2 0.357650 0.827750 0.216530 11.00000 -1.20000 AFIX 0 C19 1 0.359322 0.753321 0.133782 11.00000 0.02952 0.12751 = 0.06729 -0.05789 -0.01320 -0.00748 AFIX 43 H19 2 0.291012 0.750971 0.117180 11.00000 -1.20000 AFIX 0 C4 1 0.728962 0.643417 1.062062 11.00000 0.06421 0.03738 = 0.03355 -0.01712 0.00341 0.00473 AFIX 43 H4 2 0.696353 0.676700 1.091078 11.00000 -1.20000 AFIX 0 C5 1 0.830650 0.633449 1.053878 11.00000 0.07322 0.03858 = 0.04493 -0.02640 -0.00769 -0.00735 AFIX 43 H5 2 0.882255 0.658925 1.077645 11.00000 -1.20000 AFIX 0 C01X 1 0.854193 0.915813 0.293355 11.00000 0.01988 0.06748 = 0.04404 0.00034 0.00635 -0.01182 AFIX 137 H01G 2 0.833774 0.949604 0.258397 11.00000 -1.50000 H01H 2 0.909330 0.884360 0.277036 11.00000 -1.50000 H01I 2 0.878808 0.943037 0.331812 11.00000 -1.50000 AFIX 0 C41 1 0.570220 0.046846 1.170422 11.00000 0.02618 0.03160 = 0.02008 0.01071 -0.00653 0.00052 AFIX 43 H41 2 0.531646 0.039199 1.131131 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in P2(1)2(1)2(1) REM wR2 = 0.127352, GooF = S = 1.00759, Restrained GooF = 1.00929 for all data REM R1 = 0.067545 for 7046 Fo > 4sig(Fo) and 0.122163 for all 11108 data REM 644 parameters refined using 6 restraints END WGHT 0.0332 0.0000 REM Highest difference peak 0.441, deepest hole -0.503, 1-sigma level 0.086 Q1 1 0.6206 0.9213 0.3900 11.00000 0.05 0.44 ; _shelx_res_checksum 36165 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.62178(8) 0.40788(5) 0.84454(4) 0.0176(2) Uani 1 1 d D . . . . Co2 Co 0.62886(8) 0.91580(5) 0.35036(4) 0.0169(2) Uani 1 1 d D . . . . O13 O 0.7781(4) 0.3832(3) 0.8257(2) 0.0207(12) Uani 1 1 d D . . . . H13 H 0.8244(17) 0.404(3) 0.8520(15) 0.031 Uiso 1 1 d D U . . . O10 O 0.5464(4) 0.8484(3) 0.2875(2) 0.0213(12) Uani 1 1 d . . . . . O1 O 0.6658(4) 0.4827(3) 0.9146(2) 0.0208(12) Uani 1 1 d . . . . . O14 O 0.4645(4) 0.4274(3) 0.8646(2) 0.0238(12) Uani 1 1 d . . . . . H14 H 0.433752 0.405237 0.834162 0.036 Uiso 1 1 calc R U . . . O15 O 0.4909(4) 0.9530(3) 0.3950(2) 0.0213(12) Uani 1 1 d . . . . . H15 H 0.517356 0.991670 0.408537 0.032 Uiso 1 1 calc R U . . . O4 O 0.5820(4) 0.3339(3) 0.7722(2) 0.0220(12) Uani 1 1 d . . . . . O9 O 0.7368(4) 1.1168(3) 0.5361(3) 0.0354(15) Uani 1 1 d . . . . . C8 C 0.5760(6) 0.2323(4) 0.6617(3) 0.0265(19) Uani 1 1 d . . . . . H8 H 0.644430 0.227492 0.677692 0.032 Uiso 1 1 calc R U . . . O16 O 0.7676(4) 0.8726(3) 0.3121(2) 0.0242(13) Uani 1 1 d D . . . . H16 H 0.766(3) 0.8355(19) 0.284(2) 0.036 Uiso 1 1 d D U . . . N4 N 0.6239(5) 0.0009(3) 1.2752(3) 0.0223(14) Uani 1 1 d . . . . . N2 N 0.6309(5) 0.8329(3) 0.4243(2) 0.0188(13) Uani 1 1 d . . . . . O3 O 0.8504(5) 0.5820(3) 1.0070(3) 0.0422(16) Uani 1 1 d . . . . . O2 O 0.8387(4) 0.4779(3) 0.9129(2) 0.0375(15) Uani 1 1 d . . . . . O7 O 0.7142(4) 0.9819(3) 0.4128(2) 0.0225(12) Uani 1 1 d . . . . . C28 C 0.6362(7) 0.7233(4) 0.5206(3) 0.0237(18) Uani 1 1 d . . . . . O8 O 0.5919(4) 1.0520(3) 0.4595(2) 0.0278(13) Uani 1 1 d . . . . . C22 C 0.6396(6) 0.6220(4) 0.7458(3) 0.0274(19) Uani 1 1 d . . . . . H22 H 0.645387 0.670318 0.761420 0.033 Uiso 1 1 calc R U . . . O11 O 0.6711(4) 0.7992(3) 0.2237(2) 0.0342(14) Uani 1 1 d . . . . . N3 N 0.6176(5) 0.3265(3) 0.9192(2) 0.0172(13) Uani 1 1 d . . . . . C36 C 0.6221(6) 0.2013(4) 0.9501(3) 0.0196(16) Uani 1 1 d . . . . . H36 H 0.624971 0.152148 0.936621 0.024 Uiso 1 1 calc R U . . . C7 C 0.5006(7) 0.2720(4) 0.6886(3) 0.029(2) Uani 1 1 d . . . . . C34 C 0.6085(6) 0.2929(4) 1.0325(3) 0.0188(17) Uani 1 1 d . . . . . H34 H 0.604382 0.308011 1.077348 0.023 Uiso 1 1 calc R U . . . C29 C 0.6328(6) 0.7964(4) 0.5379(3) 0.0217(17) Uani 1 1 d . . . . . H29 H 0.632596 0.810107 0.583209 0.026 Uiso 1 1 calc R U . . . O12 O 0.5261(4) 0.7342(3) 0.1462(3) 0.0377(15) Uani 1 1 d . . . . . O5 O 0.4108(5) 0.3380(4) 0.7698(3) 0.0520(18) Uani 1 1 d . . . . . C17 C 0.4978(7) 0.7830(4) 0.1941(3) 0.0268(19) Uani 1 1 d . . . . . C2 C 0.7553(7) 0.5589(4) 0.9858(4) 0.0279(19) Uani 1 1 d . . . . . N1 N 0.6250(5) 0.4950(3) 0.7712(3) 0.0267(15) Uani 1 1 d . . . . . C30 C 0.6298(6) 0.8487(4) 0.4892(3) 0.0183(15) Uani 1 1 d . . . . . H30 H 0.626757 0.898089 0.502098 0.022 Uiso 1 1 calc R U . . . C00W C 0.8260(6) 0.3774(4) 0.7621(3) 0.035(2) Uani 1 1 d D . . . . H00A H 0.787907 0.342744 0.734882 0.053 Uiso 1 1 calc R U . . . H00B H 0.897119 0.360705 0.767568 0.053 Uiso 1 1 calc R U . . . H00C H 0.825937 0.424841 0.740508 0.053 Uiso 1 1 calc R U . . . O6 O 0.4135(4) 0.2652(3) 0.6515(3) 0.0457(16) Uani 1 1 d . . . . . C6 C 0.4942(7) 0.3180(4) 0.7478(3) 0.0255(18) Uani 1 1 d . . . . . C16 C 0.5786(7) 0.8110(4) 0.2381(3) 0.0226(18) Uani 1 1 d . . . . . C26 C 0.6358(7) 0.6695(4) 0.6319(3) 0.0290(19) Uani 1 1 d . . . . . H26 H 0.634719 0.716893 0.649953 0.035 Uiso 1 1 calc R U . . . C27 C 0.6370(6) 0.6635(4) 0.5676(3) 0.0274(19) Uani 1 1 d . . . . . H27 H 0.638675 0.615970 0.549800 0.033 Uiso 1 1 calc R U . . . C37 C 0.6258(6) 0.2558(3) 0.9035(3) 0.0197(16) Uani 1 1 d . . . . . H37 H 0.634423 0.242979 0.858326 0.024 Uiso 1 1 calc R U . . . C23 C 0.6359(6) 0.6081(4) 0.6789(3) 0.0236(17) Uani 1 1 d . . . . . C15 C 0.8243(7) 1.1395(5) 0.5674(4) 0.043(3) Uani 1 1 d . . . . . H15A H 0.826365 1.173951 0.602192 0.052 Uiso 1 1 calc R U . . . C31 C 0.6358(6) 0.7634(4) 0.4077(3) 0.0208(16) Uani 1 1 d . . . . . H31 H 0.638509 0.751442 0.361992 0.025 Uiso 1 1 calc R U . . . C43 C 0.6764(7) 0.0630(4) 1.2838(3) 0.036(2) Uani 1 1 d . . . . . H43 H 0.714994 0.068779 1.323309 0.043 Uiso 1 1 calc R U . . . C33 C 0.6088(5) 0.3425(4) 0.9834(3) 0.0184(16) Uani 1 1 d . . . . . H33 H 0.602220 0.392006 0.995351 0.022 Uiso 1 1 calc R U . . . C44 C 0.6773(7) 0.1183(4) 1.2388(3) 0.036(2) Uani 1 1 d . . . . . H44 H 0.714275 0.161426 1.248102 0.043 Uiso 1 1 calc R U . . . C25 C 0.6208(7) 0.4812(4) 0.7066(3) 0.0262(18) Uani 1 1 d . . . . . H25 H 0.613152 0.432595 0.692278 0.031 Uiso 1 1 calc R U . . . C01A C 0.4132(7) 0.4939(4) 0.8775(4) 0.037(2) Uani 1 1 d . . . . . H01A H 0.425815 0.527663 0.841050 0.056 Uiso 1 1 calc R U . . . H01B H 0.439252 0.514663 0.918816 0.056 Uiso 1 1 calc R U . . . H01C H 0.339057 0.485112 0.881564 0.056 Uiso 1 1 calc R U . . . C38 C 0.6120(6) 0.1610(4) 1.0665(3) 0.0256(19) Uani 1 1 d . . . . . H38 H 0.599424 0.113218 1.051106 0.031 Uiso 1 1 calc R U . . . C21 C 0.6349(7) 0.5649(4) 0.7901(3) 0.0272(18) Uani 1 1 d . . . . . H21 H 0.638660 0.575346 0.836071 0.033 Uiso 1 1 calc R U . . . C20 C 0.4392(8) 0.7191(5) 0.1123(4) 0.049(3) Uani 1 1 d . . . . . H20 H 0.437081 0.686514 0.075990 0.059 Uiso 1 1 calc R U . . . C42 C 0.5733(6) -0.0058(4) 1.2187(3) 0.0261(19) Uani 1 1 d . . . . . H42 H 0.536890 -0.049577 1.211002 0.031 Uiso 1 1 calc R U . . . C12 C 0.7650(6) 1.0661(4) 0.4906(3) 0.0239(18) Uani 1 1 d . . . . . C39 C 0.6260(6) 0.1697(4) 1.1309(3) 0.0300(19) Uani 1 1 d . . . . . H39 H 0.638342 0.217324 1.146550 0.036 Uiso 1 1 calc R U . . . C40 C 0.6239(7) 0.1113(4) 1.1795(3) 0.0238(17) Uani 1 1 d . . . . . C11 C 0.6811(7) 1.0316(4) 0.4519(3) 0.0209(18) Uani 1 1 d . . . . . C13 C 0.8674(7) 1.0564(4) 0.4923(3) 0.034(2) Uani 1 1 d . . . . . H13A H 0.906463 1.023536 0.466253 0.041 Uiso 1 1 calc R U . . . C35 C 0.6142(6) 0.2189(4) 1.0170(3) 0.0199(17) Uani 1 1 d . . . . . C1 C 0.7557(7) 0.5014(4) 0.9337(3) 0.0256(19) Uani 1 1 d . . . . . C24 C 0.6272(6) 0.5365(4) 0.6587(3) 0.0272(17) Uani 1 1 d . . . . . H24 H 0.625612 0.524853 0.612988 0.033 Uiso 1 1 calc R U . . . C9 C 0.5327(7) 0.1980(4) 0.6036(4) 0.035(2) Uani 1 1 d . . . . . H9 H 0.566209 0.165594 0.574115 0.042 Uiso 1 1 calc R U . . . C14 C 0.9065(7) 1.1060(5) 0.5418(4) 0.048(3) Uani 1 1 d . . . . . H14A H 0.976476 1.113386 0.553707 0.058 Uiso 1 1 calc R U . . . C10 C 0.4345(8) 0.2219(5) 0.6001(4) 0.049(3) Uani 1 1 d . . . . . H10 H 0.387168 0.209707 0.566112 0.059 Uiso 1 1 calc R U . . . C01Q C 0.3995(6) 0.9687(5) 0.3598(4) 0.043(2) Uani 1 1 d . . . . . H01D H 0.376618 0.925392 0.336025 0.064 Uiso 1 1 calc R U . . . H01E H 0.412631 1.007715 0.328130 0.064 Uiso 1 1 calc R U . . . H01F H 0.345818 0.983853 0.390930 0.064 Uiso 1 1 calc R U . . . C3 C 0.6797(7) 0.5933(4) 1.0178(3) 0.033(2) Uani 1 1 d . . . . . H3 H 0.607853 0.586074 1.012453 0.040 Uiso 1 1 calc R U . . . C32 C 0.6370(6) 0.7071(4) 0.4534(3) 0.0222(17) Uani 1 1 d . . . . . H32 H 0.638521 0.658280 0.438924 0.027 Uiso 1 1 calc R U . . . C18 C 0.3970(7) 0.7964(6) 0.1893(4) 0.054(3) Uani 1 1 d . . . . . H18 H 0.357650 0.827750 0.216530 0.065 Uiso 1 1 calc R U . . . C19 C 0.3593(9) 0.7533(6) 0.1338(5) 0.075(4) Uani 1 1 d . . . . . H19 H 0.291012 0.750971 0.117180 0.090 Uiso 1 1 calc R U . . . C4 C 0.7290(8) 0.6434(5) 1.0621(4) 0.045(3) Uani 1 1 d . . . . . H4 H 0.696353 0.676700 1.091078 0.054 Uiso 1 1 calc R U . . . C5 C 0.8307(9) 0.6334(5) 1.0539(4) 0.052(3) Uani 1 1 d . . . . . H5 H 0.882255 0.658925 1.077645 0.063 Uiso 1 1 calc R U . . . C01X C 0.8542(6) 0.9158(5) 0.2934(4) 0.044(2) Uani 1 1 d D . . . . H01G H 0.833774 0.949604 0.258397 0.066 Uiso 1 1 calc R U . . . H01H H 0.909330 0.884360 0.277036 0.066 Uiso 1 1 calc R U . . . H01I H 0.878808 0.943037 0.331812 0.066 Uiso 1 1 calc R U . . . C41 C 0.5702(6) 0.0468(4) 1.1704(3) 0.0260(19) Uani 1 1 d . . . . . H41 H 0.531646 0.039199 1.131131 0.031 Uiso 1 1 calc R U . . . 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 0.0189(6) 0.0189(5) 0.0150(4) 0.0063(4) 0.0004(4) -0.0002(5) Co2 0.0170(5) 0.0194(5) 0.0142(4) 0.0056(4) -0.0005(4) 0.0014(5) O13 0.015(3) 0.028(3) 0.019(2) 0.003(2) 0.002(2) -0.001(2) O10 0.023(3) 0.026(3) 0.015(2) 0.004(2) 0.005(2) 0.000(2) O1 0.019(3) 0.023(3) 0.021(2) 0.001(2) 0.000(2) -0.004(2) O14 0.026(3) 0.020(3) 0.025(3) 0.002(2) 0.000(2) 0.002(2) O15 0.016(3) 0.024(3) 0.024(3) 0.000(2) -0.001(2) 0.002(2) O4 0.023(3) 0.030(3) 0.013(2) 0.000(2) 0.002(2) 0.000(2) O9 0.023(4) 0.041(3) 0.042(3) -0.016(3) -0.005(3) -0.009(3) C8 0.024(5) 0.035(5) 0.021(4) 0.008(4) 0.000(4) 0.002(4) O16 0.022(3) 0.035(3) 0.016(3) 0.002(2) 0.001(2) -0.001(3) N4 0.025(4) 0.023(3) 0.019(3) 0.008(3) 0.000(3) -0.002(3) N2 0.019(4) 0.021(3) 0.016(3) 0.008(2) 0.007(3) 0.003(3) O3 0.031(4) 0.049(4) 0.046(3) -0.023(3) -0.001(3) -0.008(3) O2 0.029(4) 0.041(4) 0.042(3) -0.013(3) 0.002(3) 0.001(3) O7 0.021(3) 0.027(3) 0.019(3) 0.003(2) 0.001(2) 0.000(2) C28 0.022(5) 0.028(4) 0.021(4) 0.012(3) 0.006(4) 0.004(4) O8 0.025(4) 0.029(3) 0.030(3) -0.004(2) -0.002(3) 0.005(3) C22 0.025(5) 0.029(4) 0.028(4) 0.002(3) 0.003(4) 0.003(4) O11 0.027(4) 0.036(3) 0.039(3) -0.008(3) 0.002(3) 0.006(3) N3 0.009(3) 0.024(3) 0.018(3) 0.003(2) 0.002(3) -0.001(3) C36 0.016(4) 0.017(4) 0.026(4) 0.001(3) -0.003(4) 0.001(4) C7 0.025(5) 0.032(5) 0.031(4) 0.000(4) -0.007(4) -0.006(4) C34 0.017(5) 0.026(4) 0.013(3) 0.004(3) -0.001(3) 0.000(3) C29 0.018(5) 0.038(4) 0.009(3) 0.006(3) 0.002(3) 0.000(4) O12 0.038(4) 0.043(3) 0.032(3) -0.013(3) -0.003(3) -0.004(3) O5 0.017(4) 0.076(5) 0.063(4) -0.037(4) 0.005(3) -0.001(3) C17 0.033(6) 0.025(5) 0.022(4) -0.003(3) 0.003(4) 0.000(4) C2 0.028(5) 0.026(5) 0.030(4) 0.002(4) -0.006(4) -0.009(4) N1 0.019(4) 0.036(4) 0.024(3) 0.014(3) 0.002(3) 0.003(4) C30 0.011(4) 0.025(4) 0.020(3) 0.003(3) 0.002(3) 0.002(3) C00W 0.025(5) 0.053(6) 0.029(4) 0.001(4) 0.011(4) -0.004(4) O6 0.027(4) 0.071(4) 0.040(3) -0.025(3) -0.010(3) 0.008(3) C6 0.025(5) 0.032(5) 0.020(4) 0.005(4) -0.005(4) 0.001(4) C16 0.032(5) 0.020(4) 0.015(4) 0.005(3) -0.001(4) 0.005(4) C26 0.034(5) 0.027(4) 0.026(4) 0.010(3) 0.004(4) 0.004(4) C27 0.022(5) 0.033(4) 0.027(4) 0.013(3) 0.001(4) 0.005(4) C37 0.025(5) 0.020(4) 0.015(3) 0.006(3) -0.002(3) 0.003(4) C23 0.013(4) 0.027(4) 0.031(4) 0.003(3) 0.008(4) 0.004(4) C15 0.036(6) 0.055(6) 0.039(5) -0.022(5) -0.009(4) -0.020(5) C31 0.020(5) 0.022(4) 0.020(3) 0.003(3) 0.004(3) 0.001(3) C43 0.044(6) 0.040(5) 0.022(4) 0.018(4) -0.011(4) -0.017(4) C33 0.013(5) 0.020(4) 0.023(3) 0.004(3) 0.000(3) 0.002(3) C44 0.041(6) 0.038(5) 0.028(4) 0.018(4) -0.011(4) -0.017(4) C25 0.032(5) 0.025(4) 0.022(4) 0.003(3) 0.001(4) 0.004(4) C01A 0.040(6) 0.041(5) 0.031(4) 0.002(4) 0.001(4) 0.021(4) C38 0.025(5) 0.020(4) 0.032(4) 0.011(3) 0.005(4) 0.005(4) C21 0.031(5) 0.027(4) 0.024(4) 0.006(3) -0.001(4) -0.001(4) C20 0.060(8) 0.052(7) 0.036(5) -0.010(5) -0.004(5) -0.023(6) C42 0.030(5) 0.023(4) 0.025(4) 0.001(3) -0.004(4) -0.002(4) C12 0.030(5) 0.021(4) 0.020(4) -0.005(3) 0.001(3) -0.004(4) C39 0.023(5) 0.034(4) 0.033(4) 0.017(3) -0.002(4) 0.005(4) C40 0.022(5) 0.023(4) 0.026(4) 0.013(3) 0.002(4) 0.000(4) C11 0.034(5) 0.011(4) 0.017(4) 0.000(3) 0.002(4) -0.001(3) C13 0.024(5) 0.044(5) 0.034(4) -0.011(4) 0.004(4) -0.005(5) C35 0.016(5) 0.026(4) 0.019(3) 0.007(3) -0.005(3) -0.004(3) C1 0.037(6) 0.021(4) 0.019(4) 0.001(3) -0.006(4) -0.002(4) C24 0.023(4) 0.039(4) 0.020(3) 0.006(3) 0.007(4) 0.004(4) C9 0.046(7) 0.030(5) 0.029(4) -0.002(4) 0.002(4) -0.006(4) C14 0.031(6) 0.072(7) 0.043(5) -0.011(5) -0.010(5) -0.009(5) C10 0.046(7) 0.065(7) 0.037(5) -0.024(5) -0.012(5) 0.001(5) C01Q 0.022(5) 0.065(6) 0.042(5) -0.010(5) -0.014(4) 0.021(4) C3 0.048(6) 0.023(4) 0.027(4) 0.001(4) 0.006(4) -0.002(4) C32 0.025(5) 0.016(4) 0.026(4) 0.004(3) 0.000(4) 0.001(4) C18 0.028(7) 0.089(8) 0.046(5) -0.041(5) -0.006(5) 0.007(5) C19 0.030(7) 0.128(11) 0.067(7) -0.058(7) -0.013(6) -0.007(7) C4 0.064(8) 0.037(5) 0.034(5) -0.017(4) 0.003(5) 0.005(5) C5 0.073(9) 0.039(6) 0.045(6) -0.026(5) -0.008(5) -0.007(5) C01X 0.020(5) 0.067(6) 0.044(5) 0.000(5) 0.006(4) -0.012(5) C41 0.026(5) 0.032(4) 0.020(4) 0.011(3) -0.007(3) 0.001(4) 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' Co Co 0.3494 0.9721 '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' 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 O13 Co1 N3 90.0(2) . . ? O13 Co1 N1 91.0(2) . . ? O1 Co1 O13 90.13(19) . . ? O1 Co1 O14 91.26(19) . . ? O1 Co1 O4 178.0(2) . . ? O1 Co1 N3 89.68(19) . . ? O1 Co1 N1 88.1(2) . . ? O14 Co1 O13 177.32(19) . . ? O14 Co1 N3 87.8(2) . . ? O14 Co1 N1 91.3(2) . . ? O4 Co1 O13 88.27(19) . . ? O4 Co1 O14 90.4(2) . . ? O4 Co1 N3 91.59(19) . . ? O4 Co1 N1 90.7(2) . . ? N3 Co1 N1 177.6(2) . . ? O10 Co2 O15 91.08(19) . . ? O10 Co2 O16 89.4(2) . . ? O10 Co2 N4 89.51(19) . 1_564 ? O10 Co2 N2 90.2(2) . . ? O15 Co2 N4 92.1(2) . 1_564 ? O15 Co2 N2 86.9(2) . . ? O16 Co2 O15 175.42(19) . . ? O16 Co2 N4 92.4(2) . 1_564 ? O16 Co2 N2 88.6(2) . . ? N2 Co2 N4 179.0(3) . 1_564 ? O7 Co2 O10 178.7(2) . . ? O7 Co2 O15 90.12(19) . . ? O7 Co2 O16 89.40(19) . . ? O7 Co2 N4 90.8(2) . 1_564 ? O7 Co2 N2 89.4(2) . . ? Co1 O13 H13 117(2) . . ? C00W O13 Co1 126.5(4) . . ? C00W O13 H13 106(2) . . ? C16 O10 Co2 129.1(5) . . ? C1 O1 Co1 130.1(5) . . ? Co1 O14 H14 103.7 . . ? C01A O14 Co1 129.5(5) . . ? C01A O14 H14 109.5 . . ? Co2 O15 H15 93.9 . . ? C01Q O15 Co2 124.2(4) . . ? C01Q O15 H15 109.5 . . ? C6 O4 Co1 130.4(5) . . ? C12 O9 C15 107.5(7) . . ? C7 C8 H8 126.7 . . ? C7 C8 C9 106.6(8) . . ? C9 C8 H8 126.7 . . ? Co2 O16 H16 120(2) . . ? C01X O16 Co2 123.8(5) . . ? C01X O16 H16 106(2) . . ? C43 N4 Co2 120.6(5) . 1_546 ? C42 N4 Co2 123.1(5) . 1_546 ? C42 N4 C43 116.3(6) . . ? C30 N2 Co2 121.7(5) . . ? C31 N2 Co2 121.0(4) . . ? C31 N2 C30 117.2(6) . . ? C5 O3 C2 105.3(7) . . ? C11 O7 Co2 128.0(5) . . ? C29 C28 C27 124.8(6) . . ? C32 C28 C29 116.9(6) . . ? C32 C28 C27 118.3(7) . . ? C23 C22 H22 120.3 . . ? C23 C22 C21 119.4(7) . . ? C21 C22 H22 120.3 . . ? C37 N3 Co1 121.0(4) . . ? C33 N3 Co1 122.2(5) . . ? C33 N3 C37 116.7(6) . . ? C37 C36 H36 120.2 . . ? C37 C36 C35 119.7(6) . . ? C35 C36 H36 120.2 . . ? C8 C7 O6 109.5(7) . . ? C8 C7 C6 133.5(8) . . ? O6 C7 C6 117.0(7) . . ? C33 C34 H34 120.1 . . ? C33 C34 C35 119.8(6) . . ? C35 C34 H34 120.1 . . ? C28 C29 H29 120.0 . . ? C30 C29 C28 120.0(6) . . ? C30 C29 H29 120.0 . . ? C20 O12 C17 105.6(7) . . ? O12 C17 C16 117.8(7) . . ? C18 C17 O12 109.4(7) . . ? C18 C17 C16 132.8(8) . . ? O3 C2 C1 115.9(8) . . ? C3 C2 O3 111.1(7) . . ? C3 C2 C1 133.0(8) . . ? C25 N1 Co1 121.6(5) . . ? C25 N1 C21 117.6(6) . . ? C21 N1 Co1 120.8(4) . . ? N2 C30 C29 122.9(6) . . ? N2 C30 H30 118.5 . . ? C29 C30 H30 118.5 . . ? O13 C00W H00A 109.5 . . ? O13 C00W H00B 109.5 . . ? O13 C00W H00C 109.5 . . ? H00A C00W H00B 109.5 . . ? H00A C00W H00C 109.5 . . ? H00B C00W H00C 109.5 . . ? C10 O6 C7 108.2(7) . . ? O4 C6 C7 113.3(7) . . ? O5 C6 O4 125.4(7) . . ? O5 C6 C7 121.3(8) . . ? O10 C16 C17 115.3(7) . . ? O11 C16 O10 125.9(7) . . ? O11 C16 C17 118.8(7) . . ? C27 C26 H26 117.4 . . ? C27 C26 C23 125.1(7) . . ? C23 C26 H26 117.4 . . ? C28 C27 H27 117.1 . . ? C26 C27 C28 125.8(7) . . ? C26 C27 H27 117.1 . . ? N3 C37 C36 122.9(6) . . ? N3 C37 H37 118.5 . . ? C36 C37 H37 118.5 . . ? C22 C23 C26 119.2(7) . . ? C22 C23 C24 117.9(7) . . ? C24 C23 C26 122.8(6) . . ? O9 C15 H15A 125.0 . . ? C14 C15 O9 110.1(7) . . ? C14 C15 H15A 125.0 . . ? N2 C31 H31 118.2 . . ? N2 C31 C32 123.7(6) . . ? C32 C31 H31 118.2 . . ? N4 C43 H43 118.1 . . ? N4 C43 C44 123.8(7) . . ? C44 C43 H43 118.1 . . ? N3 C33 C34 124.3(6) . . ? N3 C33 H33 117.9 . . ? C34 C33 H33 117.9 . . ? C43 C44 H44 120.0 . . ? C43 C44 C40 119.9(7) . . ? C40 C44 H44 120.0 . . ? N1 C25 H25 118.9 . . ? N1 C25 C24 122.2(7) . . ? C24 C25 H25 118.9 . . ? O14 C01A H01A 109.5 . . ? O14 C01A H01B 109.5 . . ? O14 C01A H01C 109.5 . . ? H01A C01A H01B 109.5 . . ? H01A C01A H01C 109.5 . . ? H01B C01A H01C 109.5 . . ? C39 C38 H38 117.3 . . ? C39 C38 C35 125.4(7) . . ? C35 C38 H38 117.3 . . ? C22 C21 H21 118.4 . . ? N1 C21 C22 123.2(6) . . ? N1 C21 H21 118.4 . . ? O12 C20 H20 123.2 . . ? C19 C20 O12 113.6(8) . . ? C19 C20 H20 123.2 . . ? N4 C42 H42 118.0 . . ? N4 C42 C41 124.0(7) . . ? C41 C42 H42 118.0 . . ? O9 C12 C11 117.0(7) . . ? C13 C12 O9 109.9(7) . . ? C13 C12 C11 133.1(7) . . ? C38 C39 H39 117.6 . . ? C38 C39 C40 124.7(7) . . ? C40 C39 H39 117.6 . . ? C44 C40 C39 120.2(7) . . ? C44 C40 C41 116.3(6) . . ? C41 C40 C39 123.5(7) . . ? O7 C11 C12 112.7(7) . . ? O8 C11 O7 127.7(7) . . ? O8 C11 C12 119.6(7) . . ? C12 C13 H13A 126.9 . . ? C12 C13 C14 106.3(8) . . ? C14 C13 H13A 126.9 . . ? C36 C35 C34 116.5(6) . . ? C36 C35 C38 119.6(6) . . ? C34 C35 C38 123.9(6) . . ? O1 C1 C2 113.7(7) . . ? O2 C1 O1 126.8(7) . . ? O2 C1 C2 119.5(8) . . ? C23 C24 C25 119.6(6) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C8 C9 H9 127.3 . . ? C10 C9 C8 105.4(8) . . ? C10 C9 H9 127.3 . . ? C15 C14 C13 106.2(8) . . ? C15 C14 H14A 126.9 . . ? C13 C14 H14A 126.9 . . ? O6 C10 C9 110.4(8) . . ? O6 C10 H10 124.8 . . ? C9 C10 H10 124.8 . . ? O15 C01Q H01D 109.5 . . ? O15 C01Q H01E 109.5 . . ? O15 C01Q H01F 109.5 . . ? H01D C01Q H01E 109.5 . . ? H01D C01Q H01F 109.5 . . ? H01E C01Q H01F 109.5 . . ? C2 C3 H3 126.8 . . ? C2 C3 C4 106.4(8) . . ? C4 C3 H3 126.8 . . ? C28 C32 H32 120.4 . . ? C31 C32 C28 119.3(6) . . ? C31 C32 H32 120.4 . . ? C17 C18 H18 126.7 . . ? C17 C18 C19 106.5(8) . . ? C19 C18 H18 126.7 . . ? C20 C19 C18 104.8(9) . . ? C20 C19 H19 127.6 . . ? C18 C19 H19 127.6 . . ? C3 C4 H4 127.1 . . ? C5 C4 C3 105.8(8) . . ? C5 C4 H4 127.1 . . ? O3 C5 H5 124.3 . . ? C4 C5 O3 111.4(8) . . ? C4 C5 H5 124.3 . . ? O16 C01X H01G 109.5 . . ? O16 C01X H01H 109.5 . . ? O16 C01X H01I 109.5 . . ? H01G C01X H01H 109.5 . . ? H01G C01X H01I 109.5 . . ? H01H C01X H01I 109.5 . . ? C42 C41 C40 119.7(7) . . ? C42 C41 H41 120.2 . . ? C40 C41 H41 120.2 . . ? 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 O13 2.116(5) . ? Co1 O1 2.060(5) . ? Co1 O14 2.114(5) . ? Co1 O4 2.069(5) . ? Co1 N3 2.132(5) . ? Co1 N1 2.190(6) . ? Co2 O10 2.079(5) . ? Co2 O15 2.122(5) . ? Co2 O16 2.118(5) . ? Co2 N4 2.188(5) 1_564 ? Co2 N2 2.141(5) . ? Co2 O7 2.078(5) . ? O13 H13 0.893(13) . ? O13 C00W 1.432(8) . ? O10 C16 1.284(8) . ? O1 C1 1.278(9) . ? O14 H14 0.8400 . ? O14 C01A 1.423(8) . ? O15 H15 0.8400 . ? O15 C01Q 1.414(8) . ? O4 C6 1.277(9) . ? O9 C15 1.367(9) . ? O9 C12 1.364(8) . ? C8 H8 0.9500 . ? C8 C7 1.339(10) . ? C8 C9 1.450(10) . ? O16 H16 0.886(13) . ? O16 C01X 1.431(9) . ? N4 C43 1.346(9) . ? N4 C42 1.324(9) . ? N2 C30 1.344(7) . ? N2 C31 1.331(8) . ? O3 C2 1.376(9) . ? O3 C5 1.367(9) . ? O2 C1 1.237(9) . ? O7 C11 1.286(8) . ? C28 C29 1.397(9) . ? C28 C27 1.457(9) . ? C28 C32 1.391(8) . ? O8 C11 1.228(9) . ? C22 H22 0.9500 . ? C22 C23 1.377(9) . ? C22 C21 1.386(9) . ? O11 C16 1.256(9) . ? N3 C37 1.348(8) . ? N3 C33 1.338(7) . ? C36 H36 0.9500 . ? C36 C37 1.380(8) . ? C36 C35 1.396(8) . ? C7 O6 1.364(9) . ? C7 C6 1.472(10) . ? C34 H34 0.9500 . ? C34 C33 1.351(9) . ? C34 C35 1.406(9) . ? C29 H29 0.9500 . ? C29 C30 1.382(9) . ? O12 C17 1.375(8) . ? O12 C20 1.350(10) . ? O5 C6 1.228(9) . ? C17 C16 1.471(10) . ? C17 C18 1.336(12) . ? C2 C1 1.496(10) . ? C2 C3 1.337(11) . ? N1 C25 1.332(8) . ? N1 C21 1.355(8) . ? C30 H30 0.9500 . ? C00W H00A 0.9800 . ? C00W H00B 0.9800 . ? C00W H00C 0.9800 . ? O6 C10 1.339(9) . ? C26 H26 0.9500 . ? C26 C27 1.305(8) . ? C26 C23 1.480(9) . ? C27 H27 0.9500 . ? C37 H37 0.9500 . ? C23 C24 1.391(9) . ? C15 H15A 0.9500 . ? C15 C14 1.339(12) . ? C31 H31 0.9500 . ? C31 C32 1.392(9) . ? C43 H43 0.9500 . ? C43 C44 1.367(9) . ? C33 H33 0.9500 . ? C44 H44 0.9500 . ? C44 C40 1.391(9) . ? C25 H25 0.9500 . ? C25 C24 1.409(9) . ? C01A H01A 0.9800 . ? C01A H01B 0.9800 . ? C01A H01C 0.9800 . ? C38 H38 0.9500 . ? C38 C39 1.324(9) . ? C38 C35 1.466(9) . ? C21 H21 0.9500 . ? C20 H20 0.9500 . ? C20 C19 1.291(13) . ? C42 H42 0.9500 . ? C42 C41 1.380(9) . ? C12 C11 1.485(10) . ? C12 C13 1.344(12) . ? C39 H39 0.9500 . ? C39 C40 1.461(9) . ? C40 C41 1.393(10) . ? C13 H13A 0.9500 . ? C13 C14 1.451(11) . ? C24 H24 0.9500 . ? C9 H9 0.9500 . ? C9 C10 1.352(12) . ? C14 H14A 0.9500 . ? C10 H10 0.9500 . ? C01Q H01D 0.9800 . ? C01Q H01E 0.9800 . ? C01Q H01F 0.9800 . ? C3 H3 0.9500 . ? C3 C4 1.438(11) . ? C32 H32 0.9500 . ? C18 H18 0.9500 . ? C18 C19 1.460(11) . ? C19 H19 0.9500 . ? C4 H4 0.9500 . ? C4 C5 1.344(13) . ? C5 H5 0.9500 . ? C01X H01G 0.9800 . ? C01X H01H 0.9800 . ? C01X H01I 0.9800 . ? C41 H41 0.9500 . ? 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 Co1 O1 C1 O2 0.6(11) . . . . ? Co1 O1 C1 C2 179.4(4) . . . . ? Co1 O4 C6 C7 169.4(4) . . . . ? Co1 O4 C6 O5 -10.4(11) . . . . ? Co1 N3 C37 C36 -179.1(6) . . . . ? Co1 N3 C33 C34 -178.2(6) . . . . ? Co1 N1 C25 C24 -177.2(6) . . . . ? Co1 N1 C21 C22 178.5(6) . . . . ? Co2 O10 C16 O11 11.5(11) . . . . ? Co2 O10 C16 C17 -165.8(5) . . . . ? Co2 N4 C43 C44 179.6(7) 1_546 . . . ? Co2 N4 C42 C41 -179.2(6) 1_546 . . . ? Co2 N2 C30 C29 -178.9(6) . . . . ? Co2 N2 C31 C32 -179.8(6) . . . . ? Co2 O7 C11 O8 -2.1(11) . . . . ? Co2 O7 C11 C12 178.2(4) . . . . ? O9 C15 C14 C13 -2.3(11) . . . . ? O9 C12 C11 O7 -176.6(6) . . . . ? O9 C12 C11 O8 3.7(10) . . . . ? O9 C12 C13 C14 -1.3(9) . . . . ? C8 C7 O6 C10 -1.1(10) . . . . ? C8 C7 C6 O4 14.7(12) . . . . ? C8 C7 C6 O5 -165.4(9) . . . . ? C8 C9 C10 O6 -2.0(10) . . . . ? N4 C43 C44 C40 -1.7(14) . . . . ? N4 C42 C41 C40 1.0(12) . . . . ? N2 C31 C32 C28 -1.9(13) . . . . ? O3 C2 C1 O1 -178.7(6) . . . . ? O3 C2 C1 O2 0.2(10) . . . . ? O3 C2 C3 C4 1.3(9) . . . . ? C28 C29 C30 N2 -0.7(13) . . . . ? C22 C23 C24 C25 1.1(13) . . . . ? C7 C8 C9 C10 1.3(9) . . . . ? C7 O6 C10 C9 1.9(10) . . . . ? C29 C28 C27 C26 -0.7(15) . . . . ? C29 C28 C32 C31 0.7(13) . . . . ? O12 C17 C16 O10 -170.8(6) . . . . ? O12 C17 C16 O11 11.7(11) . . . . ? O12 C17 C18 C19 -0.5(11) . . . . ? O12 C20 C19 C18 -0.3(13) . . . . ? C17 O12 C20 C19 0.0(11) . . . . ? C17 C18 C19 C20 0.5(12) . . . . ? C2 O3 C5 C4 -0.5(10) . . . . ? C2 C3 C4 C5 -1.5(10) . . . . ? N1 C25 C24 C23 -1.5(13) . . . . ? C30 N2 C31 C32 1.7(13) . . . . ? O6 C7 C6 O4 -166.3(7) . . . . ? O6 C7 C6 O5 13.5(11) . . . . ? C6 C7 O6 C10 179.7(7) . . . . ? C16 C17 C18 C19 177.9(9) . . . . ? C26 C23 C24 C25 -175.7(8) . . . . ? C27 C28 C29 C30 -178.4(8) . . . . ? C27 C28 C32 C31 179.7(8) . . . . ? C27 C26 C23 C22 176.8(9) . . . . ? C27 C26 C23 C24 -6.5(14) . . . . ? C37 N3 C33 C34 0.6(12) . . . . ? C37 C36 C35 C34 1.2(12) . . . . ? C37 C36 C35 C38 -179.0(8) . . . . ? C23 C22 C21 N1 -1.0(13) . . . . ? C23 C26 C27 C28 179.5(8) . . . . ? C15 O9 C12 C11 177.9(7) . . . . ? C15 O9 C12 C13 -0.1(9) . . . . ? C31 N2 C30 C29 -0.4(12) . . . . ? C43 N4 C42 C41 -1.4(12) . . . . ? C43 C44 C40 C39 -179.0(8) . . . . ? C43 C44 C40 C41 1.1(12) . . . . ? C33 N3 C37 C36 2.0(12) . . . . ? C33 C34 C35 C36 1.3(12) . . . . ? C33 C34 C35 C38 -178.5(8) . . . . ? C44 C40 C41 C42 -0.8(11) . . . . ? C25 N1 C21 C22 0.6(13) . . . . ? C38 C39 C40 C44 154.5(9) . . . . ? C38 C39 C40 C41 -25.7(14) . . . . ? C21 C22 C23 C26 177.0(8) . . . . ? C21 C22 C23 C24 0.1(13) . . . . ? C21 N1 C25 C24 0.7(13) . . . . ? C20 O12 C17 C16 -178.4(7) . . . . ? C20 O12 C17 C18 0.3(9) . . . . ? C42 N4 C43 C44 1.8(13) . . . . ? C12 O9 C15 C14 1.6(10) . . . . ? C12 C13 C14 C15 2.2(10) . . . . ? C39 C38 C35 C36 165.2(8) . . . . ? C39 C38 C35 C34 -15.0(14) . . . . ? C39 C40 C41 C42 179.3(8) . . . . ? C11 C12 C13 C14 -178.8(8) . . . . ? C13 C12 C11 O7 0.9(12) . . . . ? C13 C12 C11 O8 -178.9(8) . . . . ? C35 C36 C37 N3 -2.9(13) . . . . ? C35 C34 C33 N3 -2.3(12) . . . . ? C35 C38 C39 C40 -179.8(8) . . . . ? C1 C2 C3 C4 -179.7(7) . . . . ? C9 C8 C7 O6 -0.2(9) . . . . ? C9 C8 C7 C6 178.9(8) . . . . ? C3 C2 C1 O1 2.3(12) . . . . ? C3 C2 C1 O2 -178.9(8) . . . . ? C3 C4 C5 O3 1.2(11) . . . . ? C32 C28 C29 C30 0.5(13) . . . . ? C32 C28 C27 C26 -179.6(9) . . . . ? C18 C17 C16 O10 10.9(13) . . . . ? C18 C17 C16 O11 -166.6(10) . . . . ? C5 O3 C2 C1 -179.8(6) . . . . ? C5 O3 C2 C3 -0.5(9) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.60(2) 2 0.40(2)