#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:15:57 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252726 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557768.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_1557768 loop_ _publ_author_name 'Cliffe, Matthew J.' 'Keyzer, Evan N.' 'Bond, Andrew D.' 'Astle, Maxwell A.' 'Grey, Clare P.' _publ_section_title ; The structures of ordered defects in thiocyanate analogues of Prussian Blue ; _journal_issue 17 _journal_name_full 'Chemical Science' _journal_page_first 4430 _journal_paper_doi 10.1039/D0SC01246G _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'Bi6 C36 Co8 N36 S36, (H2 O1)12, Co1, (H2 O1)26' _chemical_formula_sum 'C36 H76 Bi6 Co9 N36 O38 S36' _chemical_formula_weight 4535.4663 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_primary dual _audit_creation_date 2019-08-02 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-27 deposited with the CCDC. 2020-04-09 downloaded from the CCDC. ; _cell_angle_alpha 94.2000(10) _cell_angle_beta 94.0030(10) _cell_angle_gamma 91.4520(10) _cell_formula_units_Z 1 _cell_length_a 12.0209(2) _cell_length_b 12.1613(2) _cell_length_c 23.8319(4) _cell_measurement_reflns_used 12220 _cell_measurement_temperature 180 _cell_measurement_theta_max 26.022 _cell_measurement_theta_min 0.998 _cell_volume 3464.52(10) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection KappaCCD _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 180 _diffrn_detector 'CCD plate' _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_unetI/netI 0.0562 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 21789 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.098 _diffrn_reflns_theta_min 1.680 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 9.248 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 2.149 _exptl_crystal_description plate _exptl_crystal_F_000 2089 _exptl_crystal_preparation 'evaporated from aqueous solution' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _refine_diff_density_max 2.497 _refine_diff_density_min -2.441 _refine_diff_density_rms 0.202 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 736 _refine_ls_number_reflns 13585 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.0791 _refine_ls_R_factor_gt 0.0587 _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^)+(0.0071P)^2^+60.4338P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1117 _refine_ls_wR_factor_ref 0.1201 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11011 _reflns_number_total 13585 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01246g3.cif _cod_data_source_block 2_Bi2Co3NCS12 _cod_depositor_comments 'Adding full bibliography for 1557765--1557770.cif.' _cod_original_formula_sum 'C36 Bi6 Co9 N36 O38 S36 H76' _cod_database_code 1557768 _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 0.913 _shelx_estimated_absorpt_t_min 0.403 _olex2_refinement_description ; ; _shelx_res_file ; TITL import_a.res in P-1 import.res created by SHELXL-2018/3 at 09:59:55 on 02-Aug-2019 REM Old TITL REM SHELXT solution in P-1 REM R1 0.141, Rweak 0.014, Alpha 0.066, Orientation as input REM Formula found by SHELXT: Co8 Bi6 S37 C42 N64 CELL 0.71073 12.0209 12.1613 23.8319 94.2 94.003 91.452 ZERR 1 0.0002 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC Bi C Co N O S UNIT 6 36 9 36 38 36 L.S. 4 PLAN 20 SIZE 0.12 0.1 0.01 TEMP -93.15 list 4 fmap 2 acta OMIT 2 0 0 OMIT -1 1 2 OMIT 1 -1 2 OMIT 1 0 1 OMIT 1 1 2 OMIT 0 -1 3 OMIT 0 0 2 OMIT 1 -1 0 OMIT 0 1 1 OMIT 1 -1 0 OMIT -1 0 1 OMIT -1 0 1 OMIT 0 1 3 OMIT -1 0 1 OMIT 2 0 1 OMIT 0 -1 1 OMIT -1 1 0 OMIT 1 1 0 OMIT 1 1 1 OMIT 0 -1 1 OMIT 0 -2 2 OMIT 0 2 1 OMIT 1 0 3 OMIT 2 1 0 OMIT 0 0 3 OMIT 2 0 2 OMIT -1 -1 3 REM REM REM WGHT 0.007100 60.433800 FVAR 0.14043 BI2 1 0.018591 0.532220 0.753990 11.00000 0.03152 0.03070 = 0.02754 0.00788 0.00387 0.00475 BI1 1 0.500000 0.500000 1.000000 10.50000 0.02634 0.03169 = 0.03183 -0.00371 0.00086 0.00508 BI4 1 1.000000 1.000000 0.500000 10.50000 0.03517 0.03478 = 0.02461 0.00508 0.00332 -0.00142 BI3 1 0.557402 1.017666 0.760070 11.00000 0.02803 0.03176 = 0.03037 -0.00306 0.00962 0.00007 CO2 3 0.000000 0.500000 1.000000 10.50000 0.02307 0.03142 = 0.02159 0.00212 0.00564 0.00464 CO1 3 0.500000 1.000000 1.000000 10.50000 0.02938 0.02256 = 0.01965 0.00081 0.00106 0.00146 CO4 3 1.052740 1.036139 0.760658 11.00000 0.02270 0.02600 = 0.02553 0.00098 0.00441 0.00048 CO6 3 0.000000 0.500000 0.500000 10.50000 0.04526 0.03022 = 0.02113 0.00530 0.00402 0.00195 CO3 3 0.517759 0.502245 0.746460 11.00000 0.03320 0.03551 = 0.03663 0.01305 0.00827 0.00854 CO5 3 0.500000 1.000000 0.500000 10.50000 0.03176 0.11996 = 0.02430 0.01509 0.00574 -0.00159 S3 6 0.348192 0.346670 0.943848 11.00000 0.02633 0.02934 = 0.05777 -0.00003 0.01305 0.00600 S11 6 1.430048 1.174568 0.826172 11.00000 0.02461 0.03272 = 0.04231 -0.00675 0.00407 0.00020 S8 6 0.166951 0.447449 0.832336 11.00000 0.03544 0.06129 = 0.02823 0.01403 0.00262 0.00402 S7 6 0.644672 0.385039 0.929241 11.00000 0.03111 0.06302 = 0.03530 0.00652 0.00261 0.01389 S1 6 0.729647 1.081259 0.845682 11.00000 0.04185 0.06896 = 0.03643 -0.00249 0.01712 -0.01463 S12 6 0.859937 1.384140 0.792379 11.00000 0.03128 0.03134 = 0.07222 0.01112 0.01556 0.00782 S13 6 0.685111 0.853954 0.715723 11.00000 0.02506 0.03961 = 0.07473 -0.02004 0.01083 -0.00419 S5 6 0.867639 0.625760 0.673785 11.00000 0.03929 0.06771 = 0.04481 0.02888 0.01521 0.01616 S2 6 0.401655 0.630725 0.919140 11.00000 0.09442 0.03137 = 0.03487 -0.00021 -0.00303 -0.01385 S4 6 -0.051386 0.703569 0.830764 11.00000 0.07758 0.04863 = 0.03714 0.01698 0.01388 0.02184 S6 6 0.451689 0.872131 0.825779 11.00000 0.05540 0.04940 = 0.02885 0.00116 0.01589 0.00086 S14 6 1.181455 0.667737 0.708988 11.00000 0.05204 0.02830 = 0.08319 0.00479 0.03951 0.00770 S9 6 0.667693 0.150092 0.687394 11.00000 0.08167 0.04672 = 0.05988 0.01213 0.03797 0.02060 S18 6 0.089265 0.361142 0.681880 11.00000 0.10558 0.04673 = 0.03189 0.01190 0.00794 0.02715 S16 6 0.381678 0.934071 0.685013 11.00000 0.03918 0.17255 = 0.03007 0.02942 0.00002 -0.02684 S10 6 1.177462 1.085762 0.574162 11.00000 0.06014 0.19104 = 0.03378 -0.00877 0.01085 -0.05363 S17 6 0.068746 0.133029 0.415858 11.00000 0.14287 0.04535 = 0.04926 -0.00376 0.04496 -0.01897 S15 6 0.874963 1.152805 0.559982 11.00000 0.05707 0.05900 = 0.10091 -0.00860 0.01353 0.00619 O1 5 0.362269 1.048834 0.943697 11.00000 0.03073 0.02863 = 0.03006 0.00297 -0.00456 0.00787 O2 5 -0.072703 0.360615 0.947785 11.00000 0.03101 0.03588 = 0.03932 -0.00193 0.00064 0.00181 O4 5 1.026420 1.007337 0.849557 11.00000 0.03998 0.03731 = 0.02566 0.00144 0.00980 0.00022 O4W 5 0.790303 0.843617 0.988666 11.00000 0.04739 0.04830 = 0.07607 0.02317 0.01975 0.00502 N10 4 1.087082 1.064620 0.678505 11.00000 0.03740 0.03698 = 0.02683 0.00138 0.00650 -0.00147 O1W 5 0.208710 0.886859 0.890195 11.00000 0.04747 0.04912 = 0.04009 0.00032 -0.00199 0.00659 N11 4 1.211223 1.102405 0.790847 11.00000 0.03289 0.03187 = 0.03434 0.00313 0.00526 0.01071 N12 4 0.977522 1.188103 0.775816 11.00000 0.03917 0.03337 = 0.02920 0.00645 0.00791 -0.00005 N3 4 0.155218 0.443888 0.981663 11.00000 0.02757 0.03834 = 0.02820 0.00496 -0.00508 0.00259 N14 4 1.119983 0.876602 0.750155 11.00000 0.03770 0.03478 = 0.04224 -0.00029 0.01567 0.00029 O2W 5 0.172041 0.805869 0.994405 11.00000 0.09820 0.06473 = 0.07257 0.00812 0.02375 -0.01834 N1 4 0.608218 1.024933 0.936961 11.00000 0.03888 0.03709 = 0.02909 -0.00222 0.00191 0.00130 O3W 5 0.919164 0.788556 1.091010 11.00000 0.04804 0.04687 = 0.04327 -0.01487 0.00019 0.00275 O6 5 -0.161165 0.433666 0.511488 11.00000 0.06637 0.10930 = 0.09220 0.02673 0.01781 -0.00223 N4 4 -0.009987 0.595447 0.930014 11.00000 0.03702 0.04172 = 0.03758 -0.00076 0.00862 0.01176 N8 4 0.361067 0.456335 0.773645 11.00000 0.02878 0.04864 = 0.05417 0.01827 0.00371 0.00878 C5 2 0.749867 0.584090 0.700072 11.00000 0.04749 0.03894 = 0.04360 0.01325 0.00303 0.01611 N2 4 0.470299 0.837222 0.971167 11.00000 0.03913 0.03370 = 0.02774 0.00517 -0.00435 -0.00097 N13 4 0.894461 0.960643 0.739075 11.00000 0.02536 0.03700 = 0.04301 -0.00871 0.00526 -0.00002 N9 4 0.554244 0.343197 0.716069 11.00000 0.05295 0.04807 = 0.04662 0.00370 0.02617 0.00161 N6 4 0.485798 0.666095 0.770501 11.00000 0.04409 0.03247 = 0.08180 0.01256 0.01657 0.00108 C13 2 0.809013 0.918670 0.729262 11.00000 0.02706 0.02780 = 0.03540 -0.00275 0.00174 0.01052 N5 4 0.667731 0.555031 0.717167 11.00000 0.04283 0.04281 = 0.07724 0.02779 0.02481 0.01110 N7 4 0.589889 0.473585 0.825878 11.00000 0.04619 0.05757 = 0.03683 0.00606 0.00953 0.02051 N18 4 0.053588 0.458733 0.579589 11.00000 0.11948 0.04622 = 0.01985 0.01198 -0.00276 0.02757 C11 2 1.300682 1.132073 0.805217 11.00000 0.02665 0.02204 = 0.02309 -0.00507 0.00973 0.00164 C14 2 1.144311 0.791192 0.733128 11.00000 0.02596 0.03024 = 0.02625 0.00700 0.00708 0.00444 O5W 5 0.915916 1.012388 0.968184 11.00000 0.04879 0.08451 = 0.09243 0.03221 -0.00020 -0.01144 C01M 2 0.930720 1.269831 0.782063 11.00000 0.02934 0.02870 = 0.02763 0.00806 0.00253 -0.00127 C8 2 0.281463 0.452529 0.797143 11.00000 0.03050 0.03642 = 0.03169 0.00956 -0.00335 0.00672 C7 2 0.610631 0.436959 0.868602 11.00000 0.02789 0.03384 = 0.03850 -0.00368 0.00418 0.00725 C10 2 1.122352 1.072571 0.635931 11.00000 0.04763 0.06314 = 0.03502 0.00091 -0.00328 -0.01816 C3 2 0.235949 0.405748 0.967446 11.00000 0.01642 0.03326 = 0.03083 -0.00054 -0.00136 0.00153 C4 2 -0.025407 0.639187 0.889114 11.00000 0.04139 0.03420 = 0.03479 0.00123 0.01356 0.01230 C1 2 0.659632 1.047316 0.899647 11.00000 0.03580 0.03488 = 0.02593 -0.00128 0.00066 0.00111 N17 4 0.038307 0.344107 0.467283 11.00000 0.10665 0.03456 = 0.03859 0.00035 0.00937 0.01521 N16 4 0.468737 0.957465 0.580540 11.00000 0.03222 0.19410 = 0.04041 0.03765 0.00296 -0.00195 O3 5 0.430879 0.524156 0.666121 11.00000 0.09318 0.15753 = 0.05450 0.04749 -0.01648 0.01512 C2 2 0.441924 0.751780 0.950619 11.00000 0.04055 0.02680 = 0.01915 0.00289 0.00599 0.00081 O6W 5 0.699260 0.724128 0.894714 11.00000 0.06485 0.13739 = 0.09677 -0.01635 -0.00758 0.00891 O5 5 0.443413 1.159648 0.520633 11.00000 0.07542 0.14874 = 0.09879 0.01514 0.01863 0.01063 C6 2 0.472315 0.750287 0.791803 11.00000 0.03069 0.03986 = 0.03783 0.01570 0.00684 -0.00154 N15 4 0.663034 1.051491 0.528243 11.00000 0.03470 0.18088 = 0.03513 -0.00468 0.00369 -0.00155 O10W 5 0.774008 0.370264 0.615740 11.00000 0.17170 0.10356 = 0.10405 -0.03297 0.06886 -0.03285 C9 2 0.601030 0.263630 0.705160 11.00000 0.05358 0.04318 = 0.02227 -0.00429 0.01051 0.00600 O13W 5 0.238816 0.736392 0.572579 11.00000 0.11223 0.15757 = 0.08084 0.01730 -0.01972 -0.03180 O7W 5 0.659178 0.752530 0.573386 11.00000 0.13217 0.13849 = 0.11627 0.02328 -0.04321 0.02077 C18 2 0.067780 0.421259 0.621010 11.00000 0.06052 0.04097 = 0.04273 0.00047 0.00719 0.01170 C15 2 0.750846 1.094375 0.541700 11.00000 0.04460 0.08224 = 0.06118 0.00169 0.01177 0.02165 C16 2 0.433713 0.949327 0.623827 11.00000 0.03240 0.16576 = 0.04912 0.02915 0.00367 -0.00928 C17 2 0.051149 0.257497 0.447560 11.00000 0.07414 0.04751 = 0.03581 0.00761 0.01096 0.00237 O12W 5 0.340787 0.316881 0.614145 11.00000 0.11659 0.20443 = 0.30120 0.01934 -0.02302 -0.02203 CO7 3 0.500000 0.500000 0.500000 10.50000 0.11973 0.12690 = 0.07330 0.01810 0.00167 -0.00121 PART 1 O8W 5 0.681572 0.595168 0.487132 11.00000 0.06442 0.14557 = 0.24151 -0.04679 0.04034 0.01261 O9W 5 0.452279 0.650736 0.580946 11.00000 0.25731 0.15469 = 0.13051 0.05128 0.02583 -0.03782 PART 0 O11W 5 0.575468 0.368281 0.569036 11.00000 0.29656 0.19161 = 0.12173 0.07050 0.04254 0.09807 HKLF 4 REM import_a.res in P-1 REM wR2 = 0.1201, GooF = S = 1.129, Restrained GooF = 1.129 for all data REM R1 = 0.0587 for 11011 Fo > 4sig(Fo) and 0.0791 for all 13585 data REM 736 parameters refined using 0 restraints END WGHT 0.0071 60.4393 REM Highest difference peak 2.497, deepest hole -2.441, 1-sigma level 0.202 Q1 1 1.1051 1.1617 0.5734 11.00000 0.05 2.50 Q2 1 0.1605 0.8635 0.5532 11.00000 0.05 2.09 Q3 1 0.5411 1.0476 0.7344 11.00000 0.05 1.95 Q4 1 0.1379 0.0621 0.4183 11.00000 0.05 1.57 Q5 1 0.4118 0.8581 0.6729 11.00000 0.05 1.54 Q6 1 0.5946 0.3143 0.5202 11.00000 0.05 1.25 Q7 1 0.5844 0.5683 0.5899 11.00000 0.05 1.24 Q8 1 0.4363 0.6977 0.6291 11.00000 0.05 1.18 Q9 1 0.1591 0.3967 0.6795 11.00000 0.05 1.06 Q10 1 0.3948 1.1266 0.6589 11.00000 0.05 1.04 Q11 1 0.6571 0.3900 0.5806 11.00000 0.05 0.95 Q12 1 0.3768 0.1767 0.6883 11.00000 0.05 0.91 Q13 1 -0.1642 0.7755 0.7892 11.00000 0.05 0.83 Q14 1 0.3265 0.2111 0.6809 11.00000 0.05 0.82 Q15 1 0.5002 0.9123 0.4901 11.00000 0.05 0.80 Q16 1 0.4056 0.9628 0.7387 11.00000 0.05 0.77 Q17 1 0.6247 1.0587 0.7701 11.00000 0.05 0.76 Q18 1 0.5900 0.2541 0.5616 11.00000 0.05 0.76 Q19 1 -0.2202 0.4382 0.5434 11.00000 0.05 0.75 Q20 1 0.5477 0.3754 0.5721 11.00000 0.05 0.74 ; _shelx_res_checksum 17834 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Bi2 Bi 0.01859(3) 0.53222(3) 0.75399(2) 0.02949(11) Uani 1 1 d . . . . . Bi1 Bi 0.500000 0.500000 1.000000 0.03024(14) Uani 1 2 d S T P . . Bi4 Bi 1.000000 1.000000 0.500000 0.03136(14) Uani 1 2 d S T P . . Bi3 Bi 0.55740(3) 1.01767(3) 0.76007(2) 0.02998(11) Uani 1 1 d . . . . . Co2 Co 0.000000 0.500000 1.000000 0.0251(4) Uani 1 2 d S T P . . Co1 Co 0.500000 1.000000 1.000000 0.0239(4) Uani 1 2 d S T P . . Co4 Co 1.05274(11) 1.03614(11) 0.76066(6) 0.0247(3) Uani 1 1 d . . . . . Co6 Co 0.000000 0.500000 0.500000 0.0319(5) Uani 1 2 d S T P . . Co3 Co 0.51776(13) 0.50225(12) 0.74646(7) 0.0342(4) Uani 1 1 d . . . . . Co5 Co 0.500000 1.000000 0.500000 0.0581(8) Uani 1 2 d S T P . . S3 S 0.3482(2) 0.3467(2) 0.94385(14) 0.0374(7) Uani 1 1 d . . . . . S11 S 1.4300(2) 1.1746(2) 0.82617(13) 0.0336(6) Uani 1 1 d . . . . . S8 S 0.1670(2) 0.4474(3) 0.83234(12) 0.0411(7) Uani 1 1 d . . . . . S7 S 0.6447(2) 0.3850(3) 0.92924(13) 0.0428(7) Uani 1 1 d . . . . . S1 S 0.7296(3) 1.0813(3) 0.84568(14) 0.0490(8) Uani 1 1 d . . . . . S12 S 0.8599(2) 1.3841(2) 0.79238(16) 0.0439(8) Uani 1 1 d . . . . . S13 S 0.6851(2) 0.8540(3) 0.71572(16) 0.0474(8) Uani 1 1 d . . . . . S5 S 0.8676(3) 0.6258(3) 0.67378(14) 0.0486(8) Uani 1 1 d . . . . . S2 S 0.4017(4) 0.6307(3) 0.91914(14) 0.0543(9) Uani 1 1 d . . . . . S4 S -0.0514(3) 0.7036(3) 0.83076(14) 0.0530(9) Uani 1 1 d . . . . . S6 S 0.4517(3) 0.8721(3) 0.82578(13) 0.0440(7) Uani 1 1 d . . . . . S14 S 1.1815(3) 0.6677(2) 0.70899(17) 0.0527(9) Uani 1 1 d . . . . . S9 S 0.6677(3) 0.1501(3) 0.68739(17) 0.0605(10) Uani 1 1 d . . . . . S18 S 0.0893(4) 0.3611(3) 0.68188(14) 0.0604(10) Uani 1 1 d . . . . . S16 S 0.3817(3) 0.9341(5) 0.68501(15) 0.0802(15) Uani 1 1 d . . . . . S10 S 1.1775(4) 1.0858(5) 0.57416(17) 0.0965(19) Uani 1 1 d . . . . . S17 S 0.0687(5) 0.1330(3) 0.41586(17) 0.0781(14) Uani 1 1 d . . . . . S15 S 0.8750(3) 1.1528(3) 0.5600(2) 0.0726(12) Uani 1 1 d . . . . . O1 O 0.3623(6) 1.0488(6) 0.9437(3) 0.0300(16) Uani 1 1 d . . . . . O2 O -0.0727(6) 0.3606(6) 0.9478(3) 0.0357(18) Uani 1 1 d . . . . . O4 O 1.0264(6) 1.0073(6) 0.8496(3) 0.0340(17) Uani 1 1 d . . . . . O4W O 0.7903(7) 0.8436(7) 0.9887(4) 0.056(2) Uani 1 1 d . . . . . N10 N 1.0871(8) 1.0646(7) 0.6785(4) 0.034(2) Uani 1 1 d . . . . . O1W O 0.2087(7) 0.8869(7) 0.8902(4) 0.046(2) Uani 1 1 d . . . . . N11 N 1.2112(8) 1.1024(7) 0.7908(4) 0.033(2) Uani 1 1 d . . . . . N12 N 0.9775(8) 1.1881(7) 0.7758(4) 0.033(2) Uani 1 1 d . . . . . N3 N 0.1552(7) 0.4439(7) 0.9817(4) 0.032(2) Uani 1 1 d . . . . . N14 N 1.1200(8) 0.8766(8) 0.7502(4) 0.038(2) Uani 1 1 d . . . . . O2W O 0.1720(10) 0.8059(9) 0.9944(5) 0.078(3) Uani 1 1 d . . . . . N1 N 0.6082(8) 1.0249(7) 0.9370(4) 0.035(2) Uani 1 1 d . . . . . O3W O 0.9192(7) 0.7886(7) 1.0910(4) 0.047(2) Uani 1 1 d . . . . . O6 O -0.1612(10) 0.4337(11) 0.5115(5) 0.088(4) Uani 1 1 d . . . . . N4 N -0.0100(8) 0.5954(8) 0.9300(4) 0.039(2) Uani 1 1 d . . . . . N8 N 0.3611(8) 0.4563(8) 0.7736(5) 0.043(2) Uani 1 1 d . . . . . C5 C 0.7499(11) 0.5841(10) 0.7001(5) 0.043(3) Uani 1 1 d . . . . . N2 N 0.4703(8) 0.8372(7) 0.9712(4) 0.034(2) Uani 1 1 d . . . . . N13 N 0.8945(8) 0.9606(8) 0.7391(4) 0.036(2) Uani 1 1 d . . . . . N9 N 0.5542(9) 0.3432(9) 0.7161(5) 0.048(3) Uani 1 1 d . . . . . N6 N 0.4858(9) 0.6661(8) 0.7705(5) 0.052(3) Uani 1 1 d . . . . . C13 C 0.8090(9) 0.9187(8) 0.7293(5) 0.030(2) Uani 1 1 d . . . . . N5 N 0.6677(9) 0.5550(8) 0.7172(5) 0.052(3) Uani 1 1 d . . . . . N7 N 0.5899(9) 0.4736(9) 0.8259(4) 0.046(3) Uani 1 1 d . . . . . N18 N 0.0536(12) 0.4587(9) 0.5796(4) 0.061(4) Uani 1 1 d . . . . . C11 C 1.3007(9) 1.1321(8) 0.8052(4) 0.024(2) Uani 1 1 d . . . . . C14 C 1.1443(8) 0.7912(8) 0.7331(4) 0.027(2) Uani 1 1 d . . . . . O5W O 0.9159(8) 1.0124(9) 0.9682(5) 0.074(3) Uani 1 1 d . . . . . C01M C 0.9307(9) 1.2698(8) 0.7821(4) 0.028(2) Uani 1 1 d . . . . . C8 C 0.2815(9) 0.4525(9) 0.7971(5) 0.033(2) Uani 1 1 d . . . . . C7 C 0.6106(9) 0.4370(9) 0.8686(5) 0.034(3) Uani 1 1 d . . . . . C10 C 1.1224(11) 1.0726(11) 0.6359(5) 0.049(3) Uani 1 1 d . . . . . C3 C 0.2359(8) 0.4057(8) 0.9674(4) 0.027(2) Uani 1 1 d . . . . . C4 C -0.0254(10) 0.6392(9) 0.8891(5) 0.036(3) Uani 1 1 d . . . . . C1 C 0.6596(9) 1.0473(9) 0.8996(5) 0.032(2) Uani 1 1 d . . . . . N17 N 0.0383(11) 0.3441(9) 0.4673(5) 0.060(3) Uani 1 1 d . . . . . N16 N 0.4687(10) 0.9575(15) 0.5805(5) 0.088(5) Uani 1 1 d . . . . . O3 O 0.4309(11) 0.5242(12) 0.6661(5) 0.101(4) Uani 1 1 d . . . . . C2 C 0.4419(9) 0.7518(8) 0.9506(4) 0.029(2) Uani 1 1 d . . . . . O6W O 0.6993(10) 0.7241(12) 0.8947(6) 0.101(4) Uani 1 1 d . . . . . O5 O 0.4434(11) 1.1596(13) 0.5206(6) 0.107(5) Uani 1 1 d . . . . . C6 C 0.4723(9) 0.7503(10) 0.7918(5) 0.035(3) Uani 1 1 d . . . . . N15 N 0.6630(10) 1.0515(15) 0.5282(5) 0.084(5) Uani 1 1 d . . . . . O10W O 0.7740(14) 0.3703(12) 0.6157(6) 0.126(6) Uani 1 1 d . . . . . C9 C 0.6010(11) 0.2636(10) 0.7052(5) 0.040(3) Uani 1 1 d . . . . . O13W O 0.2388(12) 0.7364(14) 0.5726(6) 0.118(5) Uani 1 1 d . . . . . O7W O 0.6592(14) 0.7525(14) 0.5734(7) 0.130(6) Uani 1 1 d . . . . . C18 C 0.0678(12) 0.4213(10) 0.6210(6) 0.048(3) Uani 1 1 d . . . . . C15 C 0.7508(13) 1.0944(14) 0.5417(7) 0.062(4) Uani 1 1 d . . . . . C16 C 0.4337(12) 0.9493(18) 0.6238(7) 0.082(6) Uani 1 1 d . . . . . C17 C 0.0511(12) 0.2575(11) 0.4476(6) 0.052(3) Uani 1 1 d . . . . . O12W O 0.3408(16) 0.317(2) 0.6141(12) 0.210(11) Uani 1 1 d . . . . . Co7 Co 0.500000 0.500000 0.500000 0.1065(13) Uani 1 2 d S T P . . O8W O 0.6816(11) 0.5952(14) 0.4871(9) 0.152(8) Uani 1 1 d . . . A 1 O9W O 0.452(2) 0.6507(16) 0.5809(8) 0.179(9) Uani 1 1 d . . . B 1 O11W O 0.575(2) 0.3683(18) 0.5690(8) 0.198(10) 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 Bi2 0.0315(2) 0.0307(2) 0.0275(2) 0.00788(16) 0.00387(17) 0.00475(16) Bi1 0.0263(3) 0.0317(3) 0.0318(3) -0.0037(2) 0.0009(2) 0.0051(2) Bi4 0.0352(3) 0.0348(3) 0.0246(3) 0.0051(2) 0.0033(2) -0.0014(2) Bi3 0.0280(2) 0.0318(2) 0.0304(2) -0.00306(17) 0.00962(17) 0.00007(16) Co2 0.0231(10) 0.0314(10) 0.0216(10) 0.0021(8) 0.0056(8) 0.0046(8) Co1 0.0294(11) 0.0226(9) 0.0196(10) 0.0008(7) 0.0011(8) 0.0015(8) Co4 0.0227(7) 0.0260(7) 0.0255(7) 0.0010(6) 0.0044(6) 0.0005(5) Co6 0.0453(13) 0.0302(10) 0.0211(10) 0.0053(8) 0.0040(9) 0.0019(9) Co3 0.0332(9) 0.0355(8) 0.0366(9) 0.0130(7) 0.0083(7) 0.0085(6) Co5 0.0318(13) 0.120(2) 0.0243(12) 0.0151(14) 0.0057(10) -0.0016(14) S3 0.0263(14) 0.0293(14) 0.058(2) 0.0000(13) 0.0131(13) 0.0060(11) S11 0.0246(14) 0.0327(14) 0.0423(17) -0.0067(12) 0.0041(12) 0.0002(11) S8 0.0354(16) 0.0613(19) 0.0282(15) 0.0140(14) 0.0026(12) 0.0040(14) S7 0.0311(16) 0.063(2) 0.0353(17) 0.0065(14) 0.0026(13) 0.0139(14) S1 0.0418(18) 0.069(2) 0.0364(17) -0.0025(15) 0.0171(14) -0.0146(16) S12 0.0313(16) 0.0313(15) 0.072(2) 0.0111(14) 0.0156(15) 0.0078(12) S13 0.0251(15) 0.0396(16) 0.075(2) -0.0200(16) 0.0108(15) -0.0042(12) S5 0.0393(17) 0.068(2) 0.0448(19) 0.0289(16) 0.0152(14) 0.0162(15) S2 0.094(3) 0.0314(15) 0.0349(17) -0.0002(13) -0.0030(18) -0.0138(17) S4 0.078(2) 0.0486(18) 0.0371(18) 0.0170(15) 0.0139(17) 0.0218(17) S6 0.055(2) 0.0494(18) 0.0289(16) 0.0012(13) 0.0159(14) 0.0009(15) S14 0.052(2) 0.0283(15) 0.083(3) 0.0048(15) 0.0395(19) 0.0077(14) S9 0.082(3) 0.0467(19) 0.060(2) 0.0121(17) 0.038(2) 0.0206(18) S18 0.106(3) 0.0467(19) 0.0319(18) 0.0119(15) 0.0079(19) 0.027(2) S16 0.039(2) 0.173(5) 0.0301(18) 0.029(2) 0.0000(15) -0.027(2) S10 0.060(3) 0.191(6) 0.034(2) -0.009(3) 0.0108(19) -0.054(3) S17 0.143(4) 0.045(2) 0.049(2) -0.0038(17) 0.045(3) -0.019(2) S15 0.057(2) 0.059(2) 0.101(4) -0.009(2) 0.014(2) 0.0062(19) O1 0.031(4) 0.029(4) 0.030(4) 0.003(3) -0.005(3) 0.008(3) O2 0.031(4) 0.036(4) 0.039(5) -0.002(3) 0.001(3) 0.002(3) O4 0.040(4) 0.037(4) 0.026(4) 0.001(3) 0.010(3) 0.000(3) O4W 0.047(5) 0.048(5) 0.076(7) 0.023(5) 0.020(5) 0.005(4) N10 0.037(5) 0.037(5) 0.027(5) 0.001(4) 0.007(4) -0.001(4) O1W 0.047(5) 0.049(5) 0.040(5) 0.000(4) -0.002(4) 0.007(4) N11 0.033(5) 0.032(5) 0.034(5) 0.003(4) 0.005(4) 0.011(4) N12 0.039(5) 0.033(5) 0.029(5) 0.006(4) 0.008(4) 0.000(4) N3 0.028(5) 0.038(5) 0.028(5) 0.005(4) -0.005(4) 0.003(4) N14 0.038(6) 0.035(5) 0.042(6) 0.000(4) 0.016(5) 0.000(4) O2W 0.098(9) 0.065(7) 0.073(8) 0.008(6) 0.024(7) -0.018(6) N1 0.039(6) 0.037(5) 0.029(5) -0.002(4) 0.002(4) 0.001(4) O3W 0.048(5) 0.047(5) 0.043(5) -0.015(4) 0.000(4) 0.003(4) O6 0.066(7) 0.109(10) 0.092(9) 0.027(8) 0.018(7) -0.002(7) N4 0.037(6) 0.042(5) 0.038(6) -0.001(5) 0.009(4) 0.012(4) N8 0.029(5) 0.049(6) 0.054(7) 0.018(5) 0.004(5) 0.009(4) C5 0.047(8) 0.039(6) 0.044(7) 0.013(6) 0.003(6) 0.016(6) N2 0.039(5) 0.034(5) 0.028(5) 0.005(4) -0.004(4) -0.001(4) N13 0.025(5) 0.037(5) 0.043(6) -0.009(4) 0.005(4) 0.000(4) N9 0.053(7) 0.048(6) 0.047(7) 0.004(5) 0.026(5) 0.002(5) N6 0.044(6) 0.032(6) 0.082(9) 0.013(6) 0.017(6) 0.001(5) C13 0.027(6) 0.028(5) 0.035(6) -0.003(5) 0.002(5) 0.011(5) N5 0.043(6) 0.043(6) 0.077(8) 0.028(6) 0.025(6) 0.011(5) N7 0.046(6) 0.058(7) 0.037(6) 0.006(5) 0.010(5) 0.021(5) N18 0.119(11) 0.046(6) 0.020(5) 0.012(5) -0.003(6) 0.028(7) C11 0.027(6) 0.022(5) 0.023(5) -0.005(4) 0.010(4) 0.002(4) C14 0.026(5) 0.030(6) 0.026(6) 0.007(4) 0.007(4) 0.004(4) O5W 0.049(6) 0.085(8) 0.092(9) 0.032(7) 0.000(6) -0.011(5) C01M 0.029(6) 0.029(5) 0.028(6) 0.008(4) 0.003(4) -0.001(5) C8 0.031(6) 0.036(6) 0.032(6) 0.010(5) -0.003(5) 0.007(5) C7 0.028(6) 0.034(6) 0.038(7) -0.004(5) 0.004(5) 0.007(5) C10 0.048(8) 0.063(8) 0.035(7) 0.001(6) -0.003(6) -0.018(6) C3 0.016(5) 0.033(5) 0.031(6) -0.001(4) -0.001(4) 0.002(4) C4 0.041(7) 0.034(6) 0.035(7) 0.001(5) 0.014(5) 0.012(5) C1 0.036(6) 0.035(6) 0.026(6) -0.001(5) 0.001(5) 0.001(5) N17 0.107(10) 0.035(6) 0.039(6) 0.000(5) 0.009(6) 0.015(6) N16 0.032(7) 0.194(17) 0.040(7) 0.038(9) 0.003(6) -0.002(8) O3 0.093(9) 0.158(13) 0.054(7) 0.047(8) -0.016(6) 0.015(9) C2 0.041(6) 0.027(5) 0.019(5) 0.003(4) 0.006(5) 0.001(5) O6W 0.065(8) 0.137(12) 0.097(10) -0.016(9) -0.008(7) 0.009(8) O5 0.075(9) 0.149(13) 0.099(11) 0.015(9) 0.019(8) 0.011(8) C6 0.031(6) 0.040(7) 0.038(7) 0.016(5) 0.007(5) -0.002(5) N15 0.035(7) 0.181(16) 0.035(7) -0.005(8) 0.004(5) -0.002(8) O10W 0.172(15) 0.104(10) 0.104(11) -0.033(9) 0.069(11) -0.033(10) C9 0.054(8) 0.043(7) 0.022(6) -0.004(5) 0.011(5) 0.006(6) O13W 0.112(11) 0.158(14) 0.081(10) 0.017(9) -0.020(8) -0.032(10) O7W 0.132(13) 0.138(13) 0.116(13) 0.023(10) -0.043(10) 0.021(10) C18 0.061(9) 0.041(7) 0.043(8) 0.000(6) 0.007(6) 0.012(6) C15 0.045(9) 0.082(11) 0.061(10) 0.002(8) 0.012(7) 0.022(8) C16 0.032(8) 0.166(19) 0.049(10) 0.029(11) 0.004(7) -0.009(9) C17 0.074(10) 0.048(8) 0.036(7) 0.008(6) 0.011(7) 0.002(7) O12W 0.117(16) 0.20(2) 0.30(3) 0.02(2) -0.023(18) -0.022(15) Co7 0.120(3) 0.127(4) 0.073(3) 0.018(2) 0.002(2) -0.001(3) O8W 0.064(9) 0.146(14) 0.24(2) -0.047(14) 0.040(11) 0.013(9) O9W 0.26(2) 0.155(17) 0.131(16) 0.051(13) 0.026(16) -0.038(16) O11W 0.30(3) 0.19(2) 0.122(16) 0.070(15) 0.043(17) 0.10(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S8 Bi2 S12 85.27(9) . 1_445 ? S8 Bi2 S5 178.45(11) . 1_455 ? S8 Bi2 S4 94.46(10) . . ? S8 Bi2 S14 94.83(11) . 1_455 ? S8 Bi2 S18 83.85(10) . . ? S12 Bi2 S5 95.89(10) 1_445 1_455 ? S12 Bi2 S4 90.09(10) 1_445 . ? S12 Bi2 S14 175.55(10) 1_445 1_455 ? S4 Bi2 S5 84.53(10) . 1_455 ? S14 Bi2 S5 84.09(10) 1_455 1_455 ? S14 Bi2 S4 94.33(10) 1_455 . ? S18 Bi2 S12 89.11(11) . 1_445 ? S18 Bi2 S5 97.18(11) . 1_455 ? S18 Bi2 S4 178.19(9) . . ? S18 Bi2 S14 86.47(11) . 1_455 ? S3 Bi1 S3 180.00(9) . 2_667 ? S3 Bi1 S7 99.43(9) . 2_667 ? S3 Bi1 S7 99.43(9) 2_667 . ? S3 Bi1 S7 80.57(9) . . ? S3 Bi1 S7 80.57(9) 2_667 2_667 ? S3 Bi1 S2 99.80(9) 2_667 . ? S3 Bi1 S2 99.80(9) . 2_667 ? S3 Bi1 S2 80.20(9) 2_667 2_667 ? S3 Bi1 S2 80.20(9) . . ? S7 Bi1 S7 180.0 . 2_667 ? S2 Bi1 S7 82.42(10) . 2_667 ? S2 Bi1 S7 82.42(10) 2_667 . ? S2 Bi1 S7 97.58(10) 2_667 2_667 ? S2 Bi1 S7 97.58(10) . . ? S2 Bi1 S2 180.0 2_667 . ? S10 Bi4 S10 180.0 2_776 . ? S10 Bi4 S17 89.55(14) . 2_666 ? S10 Bi4 S17 90.45(15) 2_776 2_666 ? S10 Bi4 S17 90.45(15) . 1_665 ? S10 Bi4 S17 89.55(14) 2_776 1_665 ? S17 Bi4 S17 180.0 1_665 2_666 ? S15 Bi4 S10 83.99(15) 2_776 2_776 ? S15 Bi4 S10 83.99(15) . . ? S15 Bi4 S10 96.01(15) 2_776 . ? S15 Bi4 S10 96.01(15) . 2_776 ? S15 Bi4 S17 80.74(13) 2_776 1_665 ? S15 Bi4 S17 99.26(13) . 1_665 ? S15 Bi4 S17 80.74(13) . 2_666 ? S15 Bi4 S17 99.26(13) 2_776 2_666 ? S15 Bi4 S15 180.00(14) . 2_776 ? S1 Bi3 S11 82.64(9) . 1_455 ? S13 Bi3 S11 169.84(10) . 1_455 ? S13 Bi3 S1 91.11(10) . . ? S13 Bi3 S6 91.86(10) . . ? S13 Bi3 S9 83.92(10) . 1_565 ? S13 Bi3 S16 87.75(13) . . ? S6 Bi3 S11 80.65(9) . 1_455 ? S6 Bi3 S1 94.01(10) . . ? S6 Bi3 S9 175.32(10) . 1_565 ? S6 Bi3 S16 78.79(11) . . ? S9 Bi3 S11 103.78(9) 1_565 1_455 ? S9 Bi3 S1 88.11(11) 1_565 . ? S16 Bi3 S11 97.43(12) . 1_455 ? S16 Bi3 S1 172.67(11) . . ? S16 Bi3 S9 98.96(12) . 1_565 ? O2 Co2 O2 180.0(4) . 2_567 ? N3 Co2 O2 92.0(3) . 2_567 ? N3 Co2 O2 88.0(3) 2_567 2_567 ? N3 Co2 O2 88.0(3) . . ? N3 Co2 O2 92.0(3) 2_567 . ? N3 Co2 N3 180.0(5) 2_567 . ? N3 Co2 N4 87.7(3) . 2_567 ? N3 Co2 N4 92.3(3) 2_567 2_567 ? N3 Co2 N4 87.7(3) 2_567 . ? N3 Co2 N4 92.3(3) . . ? N4 Co2 O2 90.3(3) . 2_567 ? N4 Co2 O2 90.3(3) 2_567 . ? N4 Co2 O2 89.7(3) . . ? N4 Co2 O2 89.7(3) 2_567 2_567 ? N4 Co2 N4 180.0(5) . 2_567 ? O1 Co1 O1 180.0 2_677 . ? N1 Co1 O1 89.0(3) . . ? N1 Co1 O1 91.0(3) . 2_677 ? N1 Co1 O1 91.0(3) 2_677 . ? N1 Co1 O1 89.0(3) 2_677 2_677 ? N1 Co1 N1 180.0(5) . 2_677 ? N2 Co1 O1 90.2(3) 2_677 2_677 ? N2 Co1 O1 89.8(3) 2_677 . ? N2 Co1 O1 89.8(3) . 2_677 ? N2 Co1 O1 90.2(3) . . ? N2 Co1 N1 91.9(4) 2_677 2_677 ? N2 Co1 N1 88.1(4) . 2_677 ? N2 Co1 N1 91.9(4) . . ? N2 Co1 N1 88.1(4) 2_677 . ? N2 Co1 N2 180.0 . 2_677 ? N10 Co4 O4 176.7(3) . . ? N10 Co4 N11 90.4(4) . . ? N10 Co4 N12 94.3(4) . . ? N10 Co4 N14 89.9(4) . . ? N10 Co4 N13 95.7(4) . . ? N11 Co4 O4 86.4(3) . . ? N11 Co4 N14 90.2(4) . . ? N12 Co4 O4 86.6(3) . . ? N12 Co4 N11 92.1(3) . . ? N12 Co4 N14 175.2(3) . . ? N12 Co4 N13 89.8(4) . . ? N14 Co4 O4 89.3(3) . . ? N13 Co4 O4 87.4(3) . . ? N13 Co4 N11 173.4(4) . . ? N13 Co4 N14 87.4(4) . . ? O6 Co6 O6 180.0(3) . 2_566 ? N18 Co6 O6 89.6(5) 2_566 2_566 ? N18 Co6 O6 90.4(5) 2_566 . ? N18 Co6 O6 89.6(5) . . ? N18 Co6 O6 90.4(5) . 2_566 ? N18 Co6 N18 180.0 2_566 . ? N18 Co6 N17 90.2(4) . 2_566 ? N18 Co6 N17 89.8(4) 2_566 2_566 ? N18 Co6 N17 90.2(4) 2_566 . ? N18 Co6 N17 89.8(4) . . ? N17 Co6 O6 92.8(5) . 2_566 ? N17 Co6 O6 87.2(5) . . ? N17 Co6 O6 87.2(5) 2_566 2_566 ? N17 Co6 O6 92.8(5) 2_566 . ? N17 Co6 N17 180.0(3) . 2_566 ? N8 Co3 O3 86.5(5) . . ? N9 Co3 N8 94.6(4) . . ? N9 Co3 N6 175.1(4) . . ? N9 Co3 O3 88.6(5) . . ? N6 Co3 N8 88.8(4) . . ? N6 Co3 O3 88.1(5) . . ? N5 Co3 N8 176.6(4) . . ? N5 Co3 N9 87.6(4) . . ? N5 Co3 N6 88.9(4) . . ? N5 Co3 N7 93.7(5) . . ? N5 Co3 O3 91.0(5) . . ? N7 Co3 N8 88.9(4) . . ? N7 Co3 N9 90.5(4) . . ? N7 Co3 N6 93.1(5) . . ? N7 Co3 O3 175.1(5) . . ? N16 Co5 N16 180.0(6) . 2_676 ? N16 Co5 O5 90.7(6) . 2_676 ? N16 Co5 O5 89.3(6) . . ? N16 Co5 O5 89.3(6) 2_676 2_676 ? N16 Co5 O5 90.7(6) 2_676 . ? N16 Co5 N15 90.6(5) . . ? N16 Co5 N15 90.6(5) 2_676 2_676 ? N16 Co5 N15 89.4(5) 2_676 . ? N16 Co5 N15 89.4(5) . 2_676 ? O5 Co5 O5 180.0(7) . 2_676 ? N15 Co5 O5 90.3(6) 2_676 2_676 ? N15 Co5 O5 90.3(6) . . ? N15 Co5 O5 89.7(6) 2_676 . ? N15 Co5 O5 89.7(6) . 2_676 ? N15 Co5 N15 180.0 . 2_676 ? C3 S3 Bi1 95.4(4) . . ? C11 S11 Bi3 100.8(3) . 1_655 ? C8 S8 Bi2 98.9(4) . . ? C7 S7 Bi1 100.6(4) . . ? C1 S1 Bi3 96.4(4) . . ? C01M S12 Bi2 97.3(4) . 1_665 ? C13 S13 Bi3 97.6(4) . . ? C5 S5 Bi2 97.0(4) . 1_655 ? C2 S2 Bi1 97.4(4) . . ? C4 S4 Bi2 96.7(4) . . ? C6 S6 Bi3 102.0(4) . . ? C14 S14 Bi2 100.6(4) . 1_655 ? C9 S9 Bi3 94.9(4) . 1_545 ? C18 S18 Bi2 98.0(4) . . ? C16 S16 Bi3 101.3(6) . . ? C10 S10 Bi4 100.1(5) . . ? C17 S17 Bi4 99.7(5) . 1_445 ? C15 S15 Bi4 97.2(5) . . ? C10 N10 Co4 168.6(10) . . ? C11 N11 Co4 175.1(8) . . ? C01M N12 Co4 176.0(9) . . ? C3 N3 Co2 173.2(9) . . ? C14 N14 Co4 165.0(10) . . ? C1 N1 Co1 172.1(9) . . ? C4 N4 Co2 171.9(10) . . ? C8 N8 Co3 163.9(10) . . ? N5 C5 S5 178.7(13) . . ? C2 N2 Co1 170.7(9) . . ? C13 N13 Co4 177.6(10) . . ? C9 N9 Co3 162.5(11) . . ? C6 N6 Co3 169.3(11) . . ? N13 C13 S13 178.4(11) . . ? C5 N5 Co3 178.9(12) . . ? C7 N7 Co3 163.3(11) . . ? C18 N18 Co6 167.1(13) . . ? N11 C11 S11 179.8(11) . . ? N14 C14 S14 179.1(11) . . ? N12 C01M S12 177.7(10) . . ? N8 C8 S8 179.0(11) . . ? N7 C7 S7 178.1(11) . . ? N10 C10 S10 178.4(12) . . ? N3 C3 S3 176.7(10) . . ? N4 C4 S4 178.2(11) . . ? N1 C1 S1 178.3(11) . . ? C17 N17 Co6 174.7(13) . . ? C16 N16 Co5 165.6(15) . . ? N2 C2 S2 178.2(10) . . ? N6 C6 S6 177.6(11) . . ? C15 N15 Co5 170.8(16) . . ? N9 C9 S9 178.2(11) . . ? N18 C18 S18 178.1(12) . . ? N15 C15 S15 179.0(16) . . ? N16 C16 S16 178(2) . . ? N17 C17 S17 177.4(13) . . ? 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 Bi2 S8 2.764(3) . ? Bi2 S12 2.833(3) 1_445 ? Bi2 S5 2.860(3) 1_455 ? Bi2 S4 2.854(3) . ? Bi2 S14 2.844(3) 1_455 ? Bi2 S18 2.788(3) . ? Bi1 S3 2.778(3) 2_667 ? Bi1 S3 2.778(3) . ? Bi1 S7 2.830(3) 2_667 ? Bi1 S7 2.830(3) . ? Bi1 S2 2.804(3) 2_667 ? Bi1 S2 2.804(3) . ? Bi4 S10 2.802(4) 2_776 ? Bi4 S10 2.802(4) . ? Bi4 S17 2.821(4) 1_665 ? Bi4 S17 2.821(4) 2_666 ? Bi4 S15 2.794(4) . ? Bi4 S15 2.794(4) 2_776 ? Bi3 S11 2.917(3) 1_455 ? Bi3 S1 2.854(3) . ? Bi3 S13 2.741(3) . ? Bi3 S6 2.787(3) . ? Bi3 S9 2.823(4) 1_565 ? Bi3 S16 2.791(4) . ? Co2 O2 2.156(7) 2_567 ? Co2 O2 2.156(7) . ? Co2 N3 2.067(9) 2_567 ? Co2 N3 2.067(9) . ? Co2 N4 2.099(10) 2_567 ? Co2 N4 2.099(10) . ? Co1 O1 2.180(7) . ? Co1 O1 2.180(7) 2_677 ? Co1 N1 2.088(10) 2_677 ? Co1 N1 2.088(10) . ? Co1 N2 2.061(9) 2_677 ? Co1 N2 2.061(9) . ? Co4 O4 2.215(7) . ? Co4 N10 2.081(9) . ? Co4 N11 2.108(10) . ? Co4 N12 2.097(9) . ? Co4 N14 2.125(9) . ? Co4 N13 2.106(10) . ? Co6 O6 2.123(11) . ? Co6 O6 2.123(11) 2_566 ? Co6 N18 2.061(10) 2_566 ? Co6 N18 2.061(10) . ? Co6 N17 2.072(11) . ? Co6 N17 2.072(11) 2_566 ? Co3 N8 2.109(10) . ? Co3 N9 2.083(11) . ? Co3 N6 2.085(11) . ? Co3 N5 2.081(10) . ? Co3 N7 2.083(11) . ? Co3 O3 2.153(11) . ? Co5 N16 2.081(12) 2_676 ? Co5 N16 2.081(12) . ? Co5 O5 2.109(15) 2_676 ? Co5 O5 2.109(15) . ? Co5 N15 2.092(13) . ? Co5 N15 2.092(13) 2_676 ? S3 C3 1.658(10) . ? S11 C11 1.658(11) . ? S8 C8 1.663(12) . ? S7 C7 1.649(12) . ? S1 C1 1.657(12) . ? S12 C01M 1.660(11) . ? S13 C13 1.667(12) . ? S5 C5 1.670(14) . ? S2 C2 1.648(11) . ? S4 C4 1.660(12) . ? S6 C6 1.668(13) . ? S14 C14 1.652(11) . ? S9 C9 1.657(12) . ? S18 C18 1.679(14) . ? S16 C16 1.647(16) . ? S10 C10 1.672(14) . ? S17 C17 1.667(14) . ? S15 C15 1.653(17) . ? N10 C10 1.136(15) . ? N11 C11 1.147(13) . ? N12 C01M 1.160(13) . ? N3 C3 1.148(13) . ? N14 C14 1.140(13) . ? N1 C1 1.162(14) . ? N4 C4 1.150(14) . ? N8 C8 1.144(14) . ? C5 N5 1.151(15) . ? N2 C2 1.149(13) . ? N13 C13 1.137(13) . ? N9 C9 1.154(15) . ? N6 C6 1.130(15) . ? N7 C7 1.155(15) . ? N18 C18 1.121(16) . ? N17 C17 1.140(16) . ? N16 C16 1.151(18) . ? N15 C15 1.179(19) . ?