#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:00:50 +0300 (Sat, 05 Jun 2021) $ #$Revision: 265932 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561008.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_1561008 loop_ _publ_author_name 'Iacomi, Paul' 'Lee, Ji Sun' 'Vanduyfhuys, Louis' 'Cho, Kyung Ho' 'Fertey, Pierre' 'Wieme, Jelle' 'Granier, Dominique' 'Maurin, Guillaume' 'Van Speybroeck, Veronique' 'Chang, Jong-San' 'Yot, Pascal G.' _publ_section_title ; Crystals springing into action: metal--organic framework CUK-1 as a pressure-driven molecular spring ; _journal_issue 15 _journal_name_full 'Chemical Science' _journal_page_first 5682 _journal_page_last 5687 _journal_paper_doi 10.1039/D1SC00205H _journal_volume 12 _journal_year 2021 _chemical_formula_moiety 'C14 H8 Co3 N2 O10' _chemical_formula_sum 'C14 H8 Co3 N2 O10' _chemical_formula_weight 541.01 _chemical_name_common CUK-1(Co) _chemical_name_systematic 'CUK-1(Co) MOF' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-07-09 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-10-19 deposited with the CCDC. 2021-03-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.435(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.6011(9) _cell_length_b 9.2018(9) _cell_length_c 11.0360(4) _cell_measurement_reflns_used 3651 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.2310 _cell_measurement_theta_min 2.2150 _cell_volume 1963.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_pressure 680000 _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 0.0350 _diffrn_detector_type 'RayoniX SX-165' _diffrn_measured_fraction_theta_full 0.691 _diffrn_measured_fraction_theta_max 0.691 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -39.00 38.00 1.00 1.00 -- 0.00 0.00 0.00 77 2 \w -39.00 38.00 1.00 1.00 -- 0.00 30.00 0.00 77 3 \w -39.00 38.00 1.00 1.00 -- 0.00 60.00 0.00 77 4 \w -39.00 38.00 1.00 1.00 -- 0.00 90.00 0.00 77 ; _diffrn_measurement_device '2 circle' _diffrn_measurement_device_type 'RayoniX SX-165' _diffrn_measurement_method 'omega rotation' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0134493000 _diffrn_orient_matrix_UB_12 -0.0468810000 _diffrn_orient_matrix_UB_13 0.0051688000 _diffrn_orient_matrix_UB_21 -0.0002892000 _diffrn_orient_matrix_UB_22 -0.0122262000 _diffrn_orient_matrix_UB_23 -0.0455057000 _diffrn_orient_matrix_UB_31 0.0229111000 _diffrn_orient_matrix_UB_32 -0.0276918000 _diffrn_orient_matrix_UB_33 0.0114121000 _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.5137 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_unetI/netI 0.0189 _diffrn_reflns_Laue_measured_fraction_full 0.691 _diffrn_reflns_Laue_measured_fraction_max 0.691 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 4729 _diffrn_reflns_point_group_measured_fraction_full 0.691 _diffrn_reflns_point_group_measured_fraction_max 0.691 _diffrn_reflns_theta_full 16.246 _diffrn_reflns_theta_max 16.246 _diffrn_reflns_theta_min 2.705 _diffrn_source synchrotron _diffrn_source_type 'SOLEIL CRISTAL beamline' _exptl_absorpt_coefficient_mu 1.039 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.67803 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier blackish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.823 _exptl_crystal_description rhombohedral _exptl_crystal_F_000 1060 _exptl_crystal_preparation 'outgassed at 250C in secondary vacuum' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.836 _refine_diff_density_min -0.798 _refine_diff_density_rms 0.151 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 132 _refine_ls_number_reflns 916 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.193 _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0610 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+50.4518P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1971 _refine_ls_wR_factor_ref 0.2079 _reflns_Friedel_coverage 0.000 _reflns_number_gt 835 _reflns_number_total 916 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cuk1_Co_680.res created by SHELXL-2018/3 at 10:19:26 on 15-Sep-2020 CELL 0.5137 19.6011 9.2018 11.036 90 99.435 90 ZERR 4 0.0009 0.0009 0.0004 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Co N O DISP C 0.001 0.0007 6.561 DISP Co 0.2838 0.5277 1610.767 DISP H -0 0 0.6095 DISP N 0.0024 0.0015 9.9484 DISP O 0.0048 0.0029 15.0637 UNIT 56 32 12 8 40 SADI C00F C00E C00F C00C C00D C00C C00D C00A DELU C00F C00E N008 C00A C00D C00C L.S. 10 PLAN 5 CONF MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.070700 58.737499 FVAR 0.52051 CO01 3 1.000000 0.360083 0.250000 10.50000 0.01654 0.05627 = 0.01763 0.00000 0.00409 0.00000 CO02 3 0.922841 0.453463 0.470916 11.00000 0.01745 0.05514 = 0.01824 -0.00357 0.00465 -0.00160 O003 5 0.979456 0.621873 0.557681 11.00000 0.02246 0.04134 = 0.02564 0.00126 0.00322 -0.00213 AFIX 14 H003 2 0.971902 0.680122 0.532650 11.00000 -1.50000 AFIX 0 O004 5 0.567249 0.027966 0.209375 11.00000 0.01784 0.07248 = 0.02120 0.00232 0.00295 -0.00618 O005 5 0.619970 0.131259 0.380439 11.00000 0.03173 0.05871 = 0.02256 -0.00952 0.00727 -0.00943 O006 5 0.868435 0.273211 0.389524 11.00000 0.02022 0.08135 = 0.02707 -0.01104 0.01041 -0.00998 O007 5 0.919975 0.206744 0.231552 11.00000 0.02741 0.07026 = 0.04190 -0.01502 0.00947 -0.01577 N008 4 0.673272 0.062912 0.094892 11.00000 0.02363 0.06106 = 0.02320 0.00531 0.00874 -0.00366 C009 1 0.617473 0.089665 0.271406 11.00000 0.01019 0.07132 = 0.01961 0.00116 0.00294 0.00462 C00A 1 0.679424 0.115071 0.211400 11.00000 0.01800 0.07960 = 0.01599 0.00854 0.00296 -0.00927 C00B 1 0.868194 0.222274 0.286193 11.00000 0.01931 0.06184 = 0.03062 -0.00419 0.01468 -0.01014 C00C 1 0.800314 0.161448 0.217502 11.00000 0.02666 0.05463 = 0.01858 -0.00247 0.00396 -0.01645 C00D 1 0.742321 0.162081 0.274245 11.00000 0.02671 0.04853 = 0.01943 -0.00342 0.00754 -0.00610 AFIX 43 H00D 2 0.745735 0.194254 0.354900 11.00000 -1.20000 AFIX 0 C00E 1 0.729273 0.065730 0.041802 11.00000 0.03564 0.06519 = 0.02746 -0.01152 0.01308 -0.01164 AFIX 43 H00E 2 0.724817 0.034066 -0.039141 11.00000 -1.20000 AFIX 0 C00F 1 0.794200 0.112638 0.098472 11.00000 0.03021 0.08829 = 0.03271 -0.02013 0.01403 -0.01104 AFIX 43 H00F 2 0.832008 0.111034 0.057407 11.00000 -1.20000 AFIX 0 HKLF 4 REM REM wR2 = 0.1778, GooF = S = 1.158, Restrained GooF = 1.149 for all data REM R1 = 0.0601 for 835 Fo > 4sig(Fo) and 0.0661 for all 916 data REM 133 parameters refined using 18 restraints END WGHT 0.0706 58.8196 REM Highest difference peak 0.844, deepest hole -0.786, 1-sigma level 0.141 Q1 1 0.6379 -0.0251 0.0550 11.00000 0.05 0.84 Q2 1 0.8949 0.5347 0.4621 11.00000 0.05 0.75 Q3 1 0.9768 0.7583 0.6003 11.00000 0.05 0.58 Q4 1 1.0490 0.4407 0.2816 11.00000 0.05 0.58 Q5 1 0.6419 0.2414 0.4147 11.00000 0.05 0.56 REM The information below was added by Olex2. REM REM R1 = 0.0601 for 835 Fo > 4sig(Fo) and 0.0661 for all 5046 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.84, deepest hole -0.79 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0661 REM R1_gt = 0.0601 REM wR_ref = 0.1778 REM GOOF = 1.158 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 5046 REM Reflections_gt = 835 REM Parameters = n/a REM Hole = -0.79 REM Peak = 0.84 REM Flack = n/a ; _cod_data_source_file d1sc00205h2.cif _cod_data_source_block CUK-1Co_680mpa _cod_depositor_comments 'Adding full bibliography for 1561006--1561008.cif.' _cod_original_sg_symbol_Hall '-C 2yn' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1561008 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Co3 C14 N2 O10' _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. ; _reflns_odcompleteness_completeness 69.62 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 16.03 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C00F-C00E \\sim C00F-C00C \\sim C00D-C00C \\sim C00D-C00A with sigma of 0.02 3. Rigid bond restraints C00F, C00E, N008, C00A, C00D, C00C with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4.a Aromatic/amide H refined with riding coordinates: C00D(H00D), C00E(H00E), C00F(H00F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -20 2 1 1.0564 -0.2488 -20 2 2 -4.6030 0.0570 -20 2 3 -7.7880 -0.0947 -20 2 4 1.4107 0.2240 -20 2 5 -1.0738 -0.0317 -19 1 1 0.1763 -0.2998 -19 3 1 -0.3652 -0.0838 -19 3 2 -0.0541 0.0060 -19 3 3 -4.0862 -0.2281 -19 3 4 -1.0973 -0.0017 -18 2 1 -1.9187 -0.2012 -18 2 2 -4.5292 0.0306 -18 2 3 -8.7514 0.0269 -18 2 4 0.7492 0.0379 -18 2 5 -0.0801 -0.0514 -18 2 6 3.4611 -0.0623 -18 2 7 2.1456 0.1036 -18 4 1 0.6165 0.0100 -18 4 2 -0.1727 0.1141 -18 4 3 1.5972 -0.1661 -18 4 4 -0.5651 -0.1248 -18 4 5 0.1336 -0.1114 -17 1 1 -2.7983 -0.0373 -17 1 2 -5.7073 0.3334 -17 1 3 -6.0148 0.3428 -17 1 4 7.5596 -0.5388 -17 3 1 -1.2789 -0.0656 -17 3 2 -1.8342 0.0135 -17 3 3 1.0297 -0.2669 -17 3 4 -3.2354 -0.0209 -17 3 5 0.0325 -0.0273 -17 3 6 0.1866 0.2043 -17 3 7 -0.8434 -0.0253 -17 5 1 1.4497 0.0618 -17 5 2 -1.2899 0.0857 -17 5 3 1.8485 0.0007 -17 5 4 1.9519 -0.0409 -17 5 5 -0.1152 -0.2097 -16 2 1 -3.7029 0.1906 -16 2 3 1.8818 0.1631 -16 2 4 -1.3035 -0.1720 -16 2 5 3.3484 -0.0994 -16 2 6 3.6735 -0.0795 -16 2 7 -0.9348 0.1750 -16 2 8 3.3300 -0.0577 -16 4 1 1.8516 -0.1037 -16 4 2 -4.5212 0.1481 -16 4 3 6.7110 -0.2854 -16 4 4 -0.1739 -0.1103 -16 4 5 -0.6525 -0.1269 -16 4 6 1.2191 0.3446 -16 4 7 -4.0694 0.0810 -16 6 1 -1.0706 0.1267 -16 6 2 -0.8446 -0.0475 -16 6 3 -1.4861 0.0317 -16 6 4 2.5428 0.0903 -15 1 1 -2.2680 0.3911 -15 1 2 8.3761 0.0805 -15 1 3 4.1371 0.4380 -15 1 4 2.7452 -0.9831 -15 1 5 4.3621 -0.2048 -15 1 6 3.5157 -0.3273 -15 1 7 -1.5456 0.1918 -15 1 8 4.9708 -0.7128 -15 1 9 -1.4833 -0.3588 -15 3 1 0.0277 0.0982 -15 3 2 -3.4793 0.1037 -15 3 3 12.7922 -0.2494 -15 3 4 -2.3576 -0.0047 -15 3 5 2.1949 0.0097 -15 3 6 2.8443 0.2227 -15 3 8 1.8350 0.0199 -15 3 9 -2.2711 0.4289 -15 5 1 0.9528 -0.0416 -15 5 2 -5.0288 0.0403 -15 5 3 2.6461 -0.0769 -15 5 4 3.4915 -0.0618 -15 5 5 -1.6839 -0.1455 -15 5 6 4.0152 0.1822 -15 5 7 -3.9626 0.1829 -15 7 1 -3.3640 0.0559 -15 7 2 -1.5530 -0.0760 -15 7 3 -2.9097 -0.0739 -14 2 1 0.6030 0.6168 -14 2 2 5.8227 0.0492 -14 2 3 16.3032 0.1911 -14 2 4 -2.2027 -0.2135 -14 2 5 5.2919 -0.1713 -14 2 6 1.7448 -0.0691 -14 2 7 -6.2875 0.1354 -14 2 8 2.8128 -0.1066 -14 2 9 -4.3725 -0.0056 -14 4 1 1.6269 -0.1578 -14 4 2 -7.3050 0.1258 -14 4 3 11.6093 -0.2522 -14 4 4 3.2795 -0.1422 -14 4 5 0.8382 0.0457 -14 4 6 5.2731 0.2803 -14 4 7 -6.5372 0.2358 -14 4 8 -0.2256 -0.1392 -14 6 1 -3.7053 0.0978 -14 6 2 -4.0430 -0.0740 -14 6 3 -2.3969 -0.0382 -14 6 4 2.0596 0.1015 -14 6 5 -3.0712 -0.0008 -14 6 6 4.3416 0.0548 -13 1 1 3.2964 0.6202 -13 1 2 14.5069 0.0130 -13 1 3 11.2777 0.3366 -13 1 4 -3.0728 -0.8826 -13 1 5 3.1310 -0.3392 -13 1 6 -2.2081 -0.0077 -13 1 7 -4.9419 0.0979 -13 1 8 2.7044 -0.3514 -13 1 9 -3.2532 -0.3161 -13 1 10 4.3602 0.4112 -13 3 1 2.8623 0.2674 -13 3 2 -0.5704 0.1984 -13 3 3 19.7104 -0.1566 -13 3 4 2.2867 -0.0186 -13 3 5 3.8167 0.1259 -13 3 6 3.1935 0.1064 -13 3 7 -8.5745 0.1286 -13 3 8 -0.7264 -0.1109 -13 3 9 -6.2311 0.3403 -13 5 1 -2.9564 -0.1067 -13 5 2 -6.5479 -0.1125 -13 5 3 2.8468 -0.0576 -13 5 4 4.2769 -0.1210 -13 5 5 0.6958 0.0069 -13 5 6 6.7535 0.1202 -13 5 7 -2.9508 0.1750 -13 5 8 -1.0815 -0.0498 -13 7 1 -4.7747 0.0242 -13 7 2 -5.7256 0.0299 -13 7 3 -2.7937 -0.1285 -13 7 4 -0.9273 0.1312 -13 7 5 -4.2587 0.1417 -12 0 10 4.9602 1.1643 -12 2 1 7.0375 0.6887 -12 2 2 8.4394 0.1701 -12 2 3 16.7514 0.0835 -12 2 4 -0.1178 -0.0934 -12 2 5 1.8863 -0.2343 -12 2 6 -1.5566 -0.0024 -12 2 8 -2.1685 0.0006 -12 2 9 -6.1756 -0.0212 -12 2 10 1.7517 0.0727 -12 4 1 -1.7739 -0.0801 -12 4 2 -2.4232 0.0220 -12 4 3 10.8904 -0.0677 -12 4 4 6.3200 -0.2283 -12 4 5 4.6903 0.2205 -12 4 6 4.7388 0.1418 -12 4 7 -5.0010 0.1854 -12 4 8 -2.8665 -0.2008 -12 4 9 -5.3029 0.1784 -12 6 1 -6.8975 0.0324 -12 6 2 -6.3675 -0.1216 -12 6 3 -1.1970 -0.1093 -12 6 4 -0.6454 0.0825 -12 6 5 -0.2006 0.0544 -12 6 6 5.0630 0.0287 -12 6 7 1.0403 -0.1371 -12 8 2 -7.3518 0.0844 -12 8 3 -1.9594 -0.0753 -11 1 1 7.2773 0.4009 -11 1 2 3.6736 0.2834 -11 1 3 3.9887 0.1145 -11 1 4 -2.1227 -0.2834 -11 1 5 -2.4179 -0.4131 -11 1 6 -1.6544 0.5933 -11 1 7 -4.0555 0.1212 -11 1 8 -2.1211 0.2222 -11 1 9 -1.9943 -0.1586 -11 1 10 3.1128 0.8342 -11 1 11 0.0584 0.2924 -11 3 1 1.9231 0.3066 -11 3 2 6.9032 0.1667 -11 3 3 10.1108 -0.0644 -11 3 4 5.4067 -0.1037 -11 3 5 2.5776 0.1747 -11 3 6 -1.5754 -0.0260 -11 3 7 -5.4736 -0.0195 -11 3 8 -6.2882 -0.1675 -11 3 9 -7.0264 0.1707 -11 3 10 -1.8578 -0.0611 -11 5 1 -7.5298 -0.0616 -11 5 2 -2.1640 -0.2302 -11 5 3 3.0403 0.0179 -11 5 4 1.8288 -0.1504 -11 5 5 6.0567 0.0733 -11 5 6 4.4195 0.0440 -11 5 7 0.8223 0.0558 -11 5 8 -1.8369 -0.0312 -11 7 1 -4.5945 -0.0263 -11 7 2 -8.5457 0.1188 -11 7 3 -0.2696 -0.1665 -11 7 4 -3.6072 0.0931 -11 7 5 -1.6225 0.1449 -11 7 6 1.7273 0.0821 -10 0 6 4.9166 1.5004 -10 0 8 -2.5081 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3.3018 -0.3740 11 1 7 1.0123 0.0561 11 1 8 -0.3593 -0.7523 11 1 9 1.5908 -0.2382 11 3 0 -5.0127 0.0433 11 3 1 -4.1372 0.0716 11 3 2 -6.4141 0.1763 11 3 3 -2.5312 -0.1642 11 3 4 -1.6222 0.0556 11 3 6 1.6989 0.1662 11 3 8 -0.6201 0.0624 11 5 0 -1.5973 0.0947 11 5 1 0.4003 -0.0493 11 5 2 -1.3410 0.0571 11 5 3 -5.3450 0.0488 11 5 4 -0.3669 -0.0870 11 5 5 -3.7551 0.0952 11 5 6 -1.5830 0.1741 11 5 7 1.2065 0.2058 11 7 0 0.6966 -0.1284 11 7 1 -1.0784 0.0416 11 7 2 2.8165 -0.1569 11 7 3 -1.2662 -0.0519 11 7 4 1.4404 -0.1885 12 0 2 -0.6315 -0.5693 12 0 4 -3.2015 -1.5717 12 0 6 0.8503 -0.2749 12 0 8 -0.2638 -0.8529 12 2 0 1.3598 -0.1964 12 2 1 5.9426 0.0286 12 2 2 -3.1016 -0.1593 12 2 3 4.1933 0.0181 12 2 4 -2.0277 -0.2150 12 2 5 -0.6018 -0.3071 12 2 6 2.2159 -0.0773 12 2 7 1.3169 -0.0380 12 2 8 -0.6401 -0.0583 12 4 0 -7.0526 0.1043 12 4 1 2.7369 -0.0116 12 4 2 -3.8387 0.2765 12 4 3 -1.9912 -0.0138 12 4 4 0.8229 0.0231 12 4 5 -3.9548 0.1199 12 4 6 -0.3063 0.2731 12 4 7 1.9309 0.0545 12 6 0 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0 -5.5363 -0.0191 14 4 1 6.6608 0.1037 14 4 2 0.0240 0.2063 14 4 3 1.3305 0.0793 14 4 4 2.7767 0.0189 14 4 5 -2.0931 0.0607 14 6 0 -3.0125 -0.2265 14 6 1 1.3773 -0.1540 14 6 2 1.2604 -0.2103 14 6 3 -2.0932 -0.0736 14 6 4 0.7252 -0.0557 15 1 0 5.8452 -0.7123 15 1 1 7.1897 -0.3800 15 1 2 -5.0819 0.1748 15 1 3 2.2790 0.1172 15 1 4 -3.7350 -0.1759 15 1 5 0.3658 -0.1134 15 1 6 -2.3100 0.5714 15 3 0 0.4513 0.1588 15 3 1 9.4972 0.1578 15 3 2 0.5120 0.1177 15 3 3 3.7991 -0.0219 15 3 4 1.2201 0.0306 15 3 5 -0.8294 -0.0598 15 3 6 0.2159 0.1374 15 5 0 -3.5320 -0.2547 15 5 1 3.3077 -0.0782 15 5 2 0.7603 -0.0134 15 5 3 -0.6319 0.0534 15 5 4 1.9925 -0.0207 15 7 0 0.0337 -0.0187 16 0 4 -1.6231 0.0360 16 0 6 -3.2363 0.7321 16 2 0 0.9608 0.0174 16 2 1 5.4670 -0.2485 16 2 2 -1.3366 0.0925 16 2 3 2.0278 0.0843 16 2 4 -0.2816 0.1239 16 2 5 0.5479 -0.0453 16 4 0 0.4581 -0.1119 16 4 1 4.6742 0.1818 16 4 2 1.0113 0.1167 16 4 3 1.5439 0.0237 16 4 4 2.2720 -0.0762 16 6 0 -0.9494 -0.1195 16 6 1 2.7966 -0.1646 17 1 0 -7.4233 -0.2322 17 1 1 -0.4795 -0.4409 17 1 2 -2.5949 0.7278 17 1 3 -0.0794 0.2902 17 1 4 0.8623 0.3016 17 1 5 0.9314 0.1316 17 3 0 2.0923 0.0203 17 3 1 1.6384 0.1444 17 3 2 0.2236 -0.0204 17 3 3 1.2953 -0.0206 17 3 4 1.3407 -0.0242 17 5 0 0.7516 -0.1546 17 5 1 3.2374 -0.0397 17 5 2 0.4169 0.0518 18 0 4 2.8083 0.3794 18 2 0 -4.1316 0.0419 18 2 1 -3.7592 -0.2086 18 2 2 -0.7120 0.1374 18 2 3 -0.2108 0.2081 18 2 4 1.4680 0.2011 18 4 0 2.9510 -0.1372 18 4 1 1.3953 0.1644 19 1 0 -11.7648 0.1696 19 1 1 -4.4404 -0.2872 19 1 2 0.2536 0.7967 19 1 3 -0.4320 0.3603 19 3 0 0.4524 -0.1273 19 3 1 -2.8098 0.1373 19 3 2 -0.8960 -0.1015 20 2 0 -5.0830 0.0053 20 2 1 -4.9200 -0.0298 0 0 0 0.0 0.0 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Co01 Co 1.000000 0.3601(3) 0.250000 0.0300(8) Uani 1 2 d S T P . . Co02 Co 0.92284(6) 0.4535(2) 0.47092(11) 0.0301(7) Uani 1 1 d . . . . . O003 O 0.9795(3) 0.6219(10) 0.5577(6) 0.030(2) Uani 1 1 d . . . . . H003 H 0.972(2) 0.680(16) 0.533(7) 0.045 Uiso 1 1 calc R U . . . O004 O 0.5672(3) 0.0280(11) 0.2094(6) 0.037(2) Uani 1 1 d . . . . . O005 O 0.6200(4) 0.1312(11) 0.3804(6) 0.037(2) Uani 1 1 d . . . . . O006 O 0.8684(3) 0.2732(11) 0.3895(6) 0.042(3) Uani 1 1 d . . . . . O007 O 0.9200(4) 0.2067(12) 0.2316(7) 0.046(3) Uani 1 1 d . . . . . N008 N 0.6733(4) 0.0629(13) 0.0949(8) 0.035(3) Uani 1 1 d . U . . . C009 C 0.6175(5) 0.0897(16) 0.2714(9) 0.034(3) Uani 1 1 d . . . . . C00A C 0.6794(5) 0.1151(16) 0.2114(8) 0.038(4) Uani 1 1 d D U . . . C00B C 0.8682(5) 0.2223(17) 0.2862(10) 0.036(4) Uani 1 1 d . . . . . C00C C 0.8003(5) 0.1614(15) 0.2175(8) 0.033(3) Uani 1 1 d D U . . . C00D C 0.7423(4) 0.1621(15) 0.2742(9) 0.031(3) Uani 1 1 d D U . . . H00D H 0.745737 0.194281 0.354891 0.037 Uiso 1 1 calc R U . . . C00E C 0.7293(5) 0.0658(18) 0.0418(10) 0.042(4) Uani 1 1 d D U . . . H00E H 0.724809 0.034119 -0.039156 0.050 Uiso 1 1 calc R U . . . C00F C 0.7942(5) 0.1127(18) 0.0985(9) 0.049(4) Uani 1 1 d D U . . . H00F H 0.832005 0.111063 0.057395 0.059 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 Co01 0.0165(11) 0.056(2) 0.0176(10) 0.000 0.0041(7) 0.000 Co02 0.0175(9) 0.0551(17) 0.0183(9) -0.0036(7) 0.0047(6) -0.0016(6) O003 0.022(4) 0.041(8) 0.026(3) 0.001(4) 0.003(3) -0.002(3) O004 0.018(4) 0.073(9) 0.021(4) 0.002(4) 0.003(3) -0.006(4) O005 0.032(4) 0.059(9) 0.023(4) -0.010(4) 0.007(3) -0.009(4) O006 0.020(4) 0.081(9) 0.027(4) -0.011(4) 0.010(3) -0.010(4) O007 0.027(4) 0.070(10) 0.042(4) -0.015(5) 0.009(4) -0.016(4) N008 0.024(4) 0.061(10) 0.023(4) 0.005(4) 0.009(3) -0.004(4) C009 0.010(6) 0.071(12) 0.020(5) 0.001(6) 0.003(4) 0.005(5) C00A 0.018(5) 0.080(13) 0.016(4) 0.009(5) 0.003(4) -0.009(5) C00B 0.019(6) 0.062(13) 0.031(6) -0.004(6) 0.015(5) -0.010(5) C00C 0.027(5) 0.055(12) 0.019(4) -0.002(5) 0.004(4) -0.016(5) C00D 0.027(5) 0.049(11) 0.019(5) -0.003(5) 0.008(4) -0.006(5) C00E 0.036(6) 0.065(13) 0.027(5) -0.011(6) 0.013(4) -0.012(6) C00F 0.030(6) 0.088(15) 0.033(5) -0.020(7) 0.014(5) -0.011(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0007 '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 0.2838 0.5277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0024 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0048 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -2 546.91 4.43 0 0 2 519.49 5.12 0 0 -2 493.4 4.99 0 0 2 585.7 5.18 0 0 2 569.72 5.39 0 0 -2 533.04 5.21 0 0 -3 1.44 2.32 0 0 -3 -0.02 2.24 0 0 -3 1.41 1.99 0 0 3 -1.65 2.53 0 0 3 -0.23 2.47 0 0 3 0.67 2.64 0 0 -5 5.25 4.35 0 0 5 2.31 5.05 0 0 5 7.63 4.52 0 0 -5 7.01 3.59 0 0 -5 1.51 4.34 0 0 5 5.68 4.17 0 0 5 2.98 1.74 0 0 6 7807.63 28.26 0 0 6 8219.99 34.85 0 0 -7 -1.88 7.06 0 0 7 7.48 6.3 0 0 -7 1.31 5.24 0 0 -7 -0.39 6.86 0 0 7 2.6 7.54 0 0 7 4.99 6.06 0 0 7 -1.04 2 0 0 -8 1978.27 15.44 0 0 -8 1983.66 19.63 0 0 8 1934.71 20.56 0 0 -8 1984.65 19.94 0 0 8 1977.76 6.87 0 0 9 -13.18 8.45 0 0 -9 -18.65 10.63 0 0 -9 -10.22 9.99 0 0 9 -2.54 1.91 0 0 9 -21.8 11.4 0 0 9 -11.08 9.44 0 0 -10 128.35 11.43 0 0 10 87.88 8.78 0 0 -10 107.67 11.66 0 0 10 104.21 12.58 0 0 -10 89.49 7.91 0 0 10 121.58 14.61 0 0 11 -2.99 8.41 0 0 11 -19.47 14.66 0 0 -11 6.16 11.75 0 0 11 10.28 12.78 0 0 -11 -9.37 12.19 0 0 -11 2.54 7.57 0 2 3 2723.88 16.18 0 -2 -3 2565.84 15.87 0 -2 -4 1723.81 9.82 0 2 4 1829.66 12.31 0 -2 -5 2067.74 16.38 0 -2 5 2157.06 16.3 0 2 5 2042.24 16.28 0 -2 5 2177.9 17.26 0 2 -5 2108.75 15.35 0 -2 -5 2167.63 18.2 0 2 5 2334.86 15.33 0 -2 5 2251.57 16.79 0 -2 -5 2272.9 11.82 0 2 -6 1326.96 12.8 0 -2 -6 1330.05 16.83 0 2 6 1334.07 13.17 0 -2 6 1363.65 14.89 0 -2 6 1370.01 14.54 0 -2 -6 1371.77 11.28 0 2 -6 1289.13 13.43 0 -2 6 1299.53 15.3 0 -2 -6 1348.55 15.58 0 -2 7 660.48 12.72 0 -2 -7 628.52 13.71 0 -2 7 628.86 7.36 0 -2 -7 634.26 14.6 0 2 -7 602.98 10.5 0 -2 -7 649.57 10.56 0 -2 7 600.87 13.85 0 -2 7 632.62 13 0 2 7 622.97 10.82 0 2 7 600.45 12.34 0 2 -7 606.02 10.95 0 2 8 258.1 9.67 0 -2 8 264.05 6.16 0 2 -8 261.38 8.85 0 -2 -8 240.64 10.12 0 -2 -8 273.36 11.95 0 2 -8 251.06 9.75 0 -2 8 244.44 12.65 0 -2 8 257.59 12.14 0 2 8 250.18 11.41 0 2 8 252.44 6.55 0 -2 -8 235.53 13.17 0 -2 9 2179.06 26.88 0 -2 9 1973.31 14.75 0 2 -9 2102.51 21.43 0 2 -9 2112.07 20.63 0 2 9 2200.63 21.82 0 -2 -9 2236.65 28.45 0 -2 -9 2340.99 25.88 0 2 9 2088.2 24.58 0 -2 -9 2293.8 19.24 0 2 9 2041.51 14.23 0 -2 9 2126.2 27.77 0 -2 9 2128.14 25.39 0 2 10 7.09 11.77 0 -2 10 5.68 6.1 0 -2 -10 16.76 12.6 0 2 -10 6.67 10.19 0 -2 -10 14.85 13.39 0 -2 -10 11.11 8.38 0 2 10 10.7 10.17 0 2 10 15.91 6.31 0 -2 11 238.8 8.38 0 -2 11 290.3 17.81 0 -2 11 303.53 18.46 0 2 11 255.18 13.64 0 2 11 341.02 16.99 0 -2 -11 271.09 10.66 0 -2 -11 281.04 18.26 0 -2 -11 272.8 17.27 0 -2 11 312.95 20.62 0 2 -11 305.72 13.37 0 2 11 244.89 8.77 0 2 -11 262.89 13.83 0 -4 -5 973.96 15.53 0 -4 -6 2110.47 23.36 0 4 6 2065.39 23.28 0 -4 -7 1650.65 21.92 0 4 7 1623.29 22.26 0 4 8 335.8 10.64 0 -4 -8 358.62 14.95 0 4 9 994.96 21.48 0 -4 -9 969.18 22.23 0 4 9 972.44 15.13 0 -4 -9 926.7 19.9 0 -4 -9 954.73 13.54 0 -4 -10 228.77 10.79 0 4 10 180.45 16.44 0 -4 -10 180.91 15.79 0 -4 -10 175 17.85 0 4 10 217.35 11.32 1 1 -11 16.05 10.65 -1 -1 11 6.44 10.78 1 -1 -11 1.93 11.82 -1 -1 11 16.69 4.4 1 1 -11 16.07 11.48 -1 -1 11 8.78 15.23 -1 1 11 6.46 13.13 1 -1 -11 11.7 12.55 -1 -1 11 17.98 13.97 -1 1 11 24.03 9.87 1 -1 -11 13.23 7.29 -1 1 11 -0.85 14.61 -1 -1 10 13.22 13.3 -1 1 10 0.83 6.32 -1 -1 10 18.36 12.45 -1 1 10 15.95 11.05 -1 -1 10 3.98 10.18 1 -1 -10 12.65 6.63 -1 1 10 14.21 11.76 -1 -1 10 18.08 4.67 1 1 -10 17.77 9.83 1 -1 -10 6.32 11.94 1 -1 -10 7.05 11.5 1 1 -10 20.91 10.8 -1 1 9 501.04 14.44 1 1 -9 503.23 13.21 1 -1 -9 467.26 13.44 -1 -1 9 518.24 16.17 -1 -1 9 465.43 7.02 1 -1 -9 525.56 9.62 1 -1 -9 488.38 15.04 -1 1 9 502.21 9.13 1 1 -9 518.88 12.58 -1 -1 9 473.96 17.03 -1 -1 9 479.52 15.15 -1 1 8 787.02 9.3 -1 -1 8 706.79 7.15 1 -1 -8 740.75 15.65 -1 -1 8 691.57 15.69 1 1 -8 755.9 12.57 1 1 -8 740.21 9.93 -1 1 8 746.95 14.71 1 -1 -8 771.61 9.99 -1 -1 8 715.75 14.73 1 1 -8 727.83 13.23 1 -1 -8 729.29 13.88 -1 -1 8 747.03 15.49 -1 1 8 725.73 14.4 -1 1 7 542.92 7.23 -1 -1 7 571.27 13.23 -1 -1 7 514.65 10.86 -1 -1 7 525.49 5.42 1 -1 -7 550.71 11.52 1 1 -7 549.37 10.68 1 -1 -7 544.23 8.1 1 1 -7 545.71 8.15 -1 -1 7 510.76 12.86 1 -1 -7 491.85 12.6 -1 1 7 549.4 11.11 1 1 -7 525.11 10.17 -1 1 7 499.82 11.46 1 1 -6 1675.64 14.62 -1 1 6 1678.09 10.18 1 -1 -6 1638.91 15.73 1 1 -6 1723.52 11.92 1 1 -6 1702.77 14.12 -1 -1 6 1680.87 14.59 -1 1 6 1627.11 15.39 1 -1 -6 1672.07 11.56 1 -1 -6 1622.98 16.93 -1 -1 6 1679.71 8.25 -1 -1 6 1595.28 16 -1 -1 6 1820.5 18.4 -1 1 6 1598.25 15.7 -1 1 3 1103.12 8.68 1 -1 -3 1058.02 5.58 1 1 -3 1053.99 8.34 -1 -1 3 1086.26 8.4 -1 -1 3 1067.9 8.71 1 -1 -3 1068.37 9.24 1 -1 -3 1079.99 8.21 1 1 -3 1065.46 8.08 -1 1 -2 474.64 4.98 -1 -1 -2 540.29 5.41 -1 1 -2 494.85 4.47 1 1 2 535.55 4.87 1 1 2 537.1 6.14 1 -1 2 523.92 4.8 1 -1 2 452.33 3.81 -1 1 -2 470.65 4.76 -1 1 -2 508.06 4.01 1 -1 2 478.19 5.22 -1 -1 -2 563 5.98 -1 -1 -2 545.89 4.46 1 -1 2 491.51 5.42 1 -1 3 2620.79 14.03 -1 1 -3 2444.87 12.26 -1 -1 -4 4339.63 20.93 1 1 4 4150.39 19.65 1 -1 4 4101.36 20.12 1 -1 4 4351.14 21.67 -1 -1 -5 4751.97 25.56 -1 -1 -5 4576.98 25.46 1 -1 5 4737.27 26.12 -1 1 -5 4518.72 19.79 1 -1 5 4537.14 25.39 1 -1 5 4686.94 24.79 1 1 5 4493.56 22.72 -1 1 -5 4535.6 22.33 1 1 5 4736.97 23.11 1 1 6 1660.8 15.35 -1 1 -6 1698.27 13.54 -1 1 -6 1691.58 14.88 1 -1 6 1659.82 18.31 1 1 6 1797.14 16.51 1 -1 6 1651.86 10.51 -1 -1 -6 1793.36 6.86 1 -1 6 1750.93 18.15 -1 1 -6 1671.21 15.6 -1 -1 -6 1688.43 17.47 -1 -1 -6 1780.48 18.03 1 -1 6 1794.83 17.57 -1 -1 -6 1703.96 16.07 -1 -1 -7 126.11 8.8 1 -1 7 132.56 9.03 -1 -1 -7 138.66 2.17 -1 -1 -7 128.44 7.58 -1 -1 -7 136.04 9.79 1 -1 7 125.58 9.68 -1 1 -7 124.41 7.45 1 1 7 112.4 8.42 1 -1 7 127.97 5.07 1 -1 7 112.89 9.86 1 1 7 120.79 7.73 -1 1 -7 109.19 6.24 1 1 7 119.53 5.79 -1 1 -7 122.49 7.57 1 -1 8 -1.3 4.38 1 1 8 15.61 8.22 -1 -1 -8 -0.37 7.57 1 1 8 -1.33 7.69 1 -1 8 14.72 10.35 -1 1 -8 3.68 7.76 -1 1 -8 -2.11 6.03 -1 -1 -8 2.95 9.62 -1 1 -8 -0.52 7.21 -1 -1 -8 -2.28 9.72 1 -1 8 4.4 8.87 1 -1 8 -4.61 8.69 1 1 8 6.95 9.29 1 1 9 1490.89 20.41 -1 -1 -9 1310.14 22.29 1 1 9 1599.68 21.64 1 -1 9 1555.89 22.66 -1 1 -9 1510.79 18.81 1 -1 9 1379.89 22.69 1 -1 9 1394.5 18.92 -1 1 -9 1368.4 14.65 1 1 9 1822.43 18.23 -1 -1 -9 1253.95 15.62 -1 1 -9 1403.74 19.11 1 -1 9 1445.8 11.25 -1 -1 -9 1273.05 22.17 -1 1 -10 1280.98 18.26 1 -1 10 1178.61 17.41 1 -1 10 1208.94 9.77 -1 -1 -10 1222.79 15.49 -1 1 -10 1238.81 19.47 -1 -1 -10 1272.78 22.28 1 -1 10 1331.84 21.4 1 1 10 1293.83 20.83 -1 -1 -10 1193.33 21.14 1 1 10 1261.04 21.67 -1 1 -10 1176.59 14.75 1 -1 10 1181.64 23.07 1 -1 11 181.45 13.26 1 -1 11 154.24 5.01 -1 -1 -11 166.56 10.75 -1 1 -11 178.75 13.87 1 -1 11 153.92 12.99 -1 1 -11 175.9 12.73 1 -1 11 158.82 17.05 -1 -1 -11 189.41 15.05 1 1 11 157.52 14.2 -1 1 -11 148.02 9.5 1 1 11 164.14 15.19 1 1 11 173.81 9.79 -1 -1 -11 179.16 14.74 -1 -3 11 66.22 18.4 1 -3 -11 25.12 17.32 -1 -3 11 67.09 17.35 -1 -3 11 50.3 15.12 -1 3 11 49.39 11.16 -1 3 11 21.83 14.87 1 -3 -11 37.31 15.77 1 -3 -10 825.88 13.52 1 -3 -10 805.57 23.04 -1 3 10 827.19 15.86 -1 3 10 749.22 18.82 -1 -3 10 874.96 19.87 1 -3 -10 803.85 19.94 -1 3 9 2082.52 19.17 -1 -3 9 2059.46 24.31 -1 -3 9 2043.86 26.17 1 -3 -9 2077.67 27.17 1 -3 -9 2067.52 24.39 -1 3 9 2068.81 24.24 1 -3 -8 21.47 10.49 -1 3 8 30.21 10.61 1 -3 -8 34.35 6.91 -1 3 8 29.06 7.61 1 -3 -8 16.8 11.16 1 -3 -7 731.6 4.58 1 -3 -7 720.38 13.69 -1 3 7 772.82 11.32 1 -3 -7 720.31 14.8 -1 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3 -1 271.71 11.24 19 -3 1 286.44 12.48 -19 3 -2 122.79 20.77 -19 3 -2 155.86 18.28 -19 3 -2 138 11.1 19 -3 2 145.13 12.37 -20 2 5 -5.16 8.25 -20 2 5 -0.6 9.89 -20 2 5 8.61 13.17 -20 2 4 1033.49 17.19 -20 2 4 1069.83 22.63 -20 2 3 576.06 14.72 -20 2 3 606.56 18.53 -20 2 2 481.04 10.33 -20 2 2 474.8 14.61 -20 2 2 492.53 18.46 -20 2 1 584.6 17.66 -20 2 1 557.26 19.83 20 -2 -1 548.37 13 -20 2 0 968.36 23.78 20 -2 0 963.39 15.71 -20 2 0 920.94 14.76 -20 2 -1 133.65 17.75 20 -2 1 171.68 12.92 -20 2 -1 165.12 11.68 -20 2 -1 4.65 20.39 20 -2 1 52.99 11.52 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 O007 Co01 O007 95.3(6) . 2_755 ? O007 Co01 O003 99.7(3) . 5_766 ? O007 Co01 O003 86.5(3) 2_755 5_766 ? O007 Co01 O003 86.5(3) . 6_565 ? O007 Co01 O003 99.7(3) 2_755 6_565 ? O003 Co01 O003 170.9(5) 5_766 6_565 ? O007 Co01 O004 161.7(3) . 3 ? O007 Co01 O004 91.7(4) 2_755 3 ? O003 Co01 O004 97.6(3) 5_766 3 ? O003 Co01 O004 75.7(3) 6_565 3 ? O007 Co01 O004 91.7(4) . 4_655 ? O007 Co01 O004 161.7(3) 2_755 4_655 ? O003 Co01 O004 75.7(3) 5_766 4_655 ? O003 Co01 O004 97.6(3) 6_565 4_655 ? O004 Co01 O004 86.8(5) 3 4_655 ? O003 Co02 O006 176.7(3) . . ? O003 Co02 O003 83.3(3) . 5_766 ? O006 Co02 O003 95.0(3) . 5_766 ? O003 Co02 O005 99.8(3) . 7_656 ? O006 Co02 O005 78.5(3) . 7_656 ? O003 Co02 O005 118.8(3) 5_766 7_656 ? O003 Co02 O004 93.9(3) . 4_655 ? O006 Co02 O004 88.4(3) . 4_655 ? O003 Co02 O004 75.1(3) 5_766 4_655 ? O005 Co02 O004 161.4(3) 7_656 4_655 ? O003 Co02 N008 100.4(4) . 4_655 ? O006 Co02 N008 82.5(4) . 4_655 ? O003 Co02 N008 150.3(3) 5_766 4_655 ? O005 Co02 N008 89.9(3) 7_656 4_655 ? O004 Co02 N008 75.2(3) 4_655 4_655 ? Co02 O003 Co01 122.1(4) . 5_766 ? Co02 O003 Co02 96.7(3) . 5_766 ? Co01 O003 Co02 98.6(3) 5_766 5_766 ? Co02 O003 H003 112.3 . . ? Co01 O003 H003 112.3 5_766 . ? Co02 O003 H003 112.3 5_766 . ? C009 O004 Co01 132.8(7) . 3_445 ? C009 O004 Co02 118.3(6) . 4_645 ? Co01 O004 Co02 96.7(4) 3_445 4_645 ? C009 O005 Co02 132.4(8) . 7_656 ? C00B O006 Co02 128.5(8) . . ? C00B O007 Co01 121.4(8) . . ? C00E N008 C00A 117.4(9) . . ? C00E N008 Co02 127.0(8) . 4_645 ? C00A N008 Co02 114.9(6) . 4_645 ? O004 C009 O005 124.8(9) . . ? O004 C009 C00A 117.1(9) . . ? O005 C009 C00A 118.1(9) . . ? N008 C00A C00D 121.3(9) . . ? N008 C00A C009 114.3(9) . . ? C00D C00A C009 123.4(9) . . ? O006 C00B O007 126.9(10) . . ? O006 C00B C00C 118.0(9) . . ? O007 C00B C00C 115.0(9) . . ? C00F C00C C00D 119.0(9) . . ? C00F C00C C00B 121.8(8) . . ? C00D C00C C00B 119.2(8) . . ? C00A C00D C00C 120.2(9) . . ? C00A C00D H00D 119.9 . . ? C00C C00D H00D 119.9 . . ? N008 C00E C00F 124.7(10) . . ? N008 C00E H00E 117.6 . . ? C00F C00E H00E 117.6 . . ? C00C C00F C00E 117.4(10) . . ? C00C C00F H00F 121.3 . . ? C00E C00F H00F 121.3 . . ? 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 Co01 O007 2.095(9) . ? Co01 O007 2.095(9) 2_755 ? Co01 O003 2.101(6) 5_766 ? Co01 O003 2.101(6) 6_565 ? Co01 O004 2.126(9) 3 ? Co01 O004 2.126(9) 4_655 ? Co02 O003 2.050(8) . ? Co02 O006 2.093(9) . ? Co02 O003 2.109(7) 5_766 ? Co02 O005 2.110(7) 7_656 ? Co02 O004 2.143(8) 4_655 ? Co02 N008 2.155(9) 4_655 ? O003 H003 0.61(16) . ? O004 C009 1.241(13) . ? O005 C009 1.256(13) . ? O006 C00B 1.232(13) . ? O007 C00B 1.271(13) . ? N008 C00E 1.326(14) . ? N008 C00A 1.359(15) . ? C009 C00A 1.494(14) . ? C00A C00D 1.381(12) . ? C00B C00C 1.526(14) . ? C00C C00F 1.375(12) . ? C00C C00D 1.385(11) . ? C00D H00D 0.9300 . ? C00E C00F 1.391(12) . ? C00E H00E 0.9300 . ? C00F H00F 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co01 O004 C009 O005 -43(2) 3_445 . . . ? Co02 O004 C009 O005 -175.8(10) 4_645 . . . ? Co01 O004 C009 C00A 136.6(10) 3_445 . . . ? Co02 O004 C009 C00A 3.8(16) 4_645 . . . ? Co02 O005 C009 O004 33.5(19) 7_656 . . . ? Co02 O005 C009 C00A -146.1(10) 7_656 . . . ? C00E N008 C00A C00D -3(2) . . . . ? Co02 N008 C00A C00D 167.3(11) 4_645 . . . ? C00E N008 C00A C009 -171.9(12) . . . . ? Co02 N008 C00A C009 -1.3(15) 4_645 . . . ? O004 C009 C00A N008 -1.6(18) . . . . ? O005 C009 C00A N008 178.1(12) . . . . ? O004 C009 C00A C00D -169.9(13) . . . . ? O005 C009 C00A C00D 10(2) . . . . ? Co02 O006 C00B O007 41(2) . . . . ? Co02 O006 C00B C00C -143.2(9) . . . . ? Co01 O007 C00B O006 -36.6(19) . . . . ? Co01 O007 C00B C00C 147.7(9) . . . . ? O006 C00B C00C C00F 175.0(14) . . . . ? O007 C00B C00C C00F -9(2) . . . . ? O006 C00B C00C C00D -2(2) . . . . ? O007 C00B C00C C00D 174.5(12) . . . . ? N008 C00A C00D C00C 2(2) . . . . ? C009 C00A C00D C00C 169.8(13) . . . . ? C00F C00C C00D C00A 0(2) . . . . ? C00B C00C C00D C00A 176.4(13) . . . . ? C00A N008 C00E C00F 3(2) . . . . ? Co02 N008 C00E C00F -166.6(12) 4_645 . . . ? C00D C00C C00F C00E 0(2) . . . . ? C00B C00C C00F C00E -176.9(14) . . . . ? N008 C00E C00F C00C -1(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 -0.248 125.0 49.5 '6 N' 2 0.500 0.500 -0.616 125.0 49.5 '6 N'