#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:00:50 +0300 (Sat, 05 Jun 2021) $ #$Revision: 265932 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561007.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_1561007 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 mixed _atom_sites_solution_primary dual _audit_creation_date 2020-09-18 _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 100.796(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.974(3) _cell_length_b 11.0427(15) _cell_length_c 10.9677(6) _cell_measurement_reflns_used 922 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.0250 _cell_measurement_theta_min 2.1510 _cell_volume 2257.3(5) _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 300000 _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 0.523 _diffrn_measured_fraction_theta_max 0.523 _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 30.00 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 0.0202544000 _diffrn_orient_matrix_UB_12 -0.0278473000 _diffrn_orient_matrix_UB_13 -0.0084832000 _diffrn_orient_matrix_UB_21 0.0058454000 _diffrn_orient_matrix_UB_22 -0.0114330000 _diffrn_orient_matrix_UB_23 0.0461602000 _diffrn_orient_matrix_UB_31 -0.0178016000 _diffrn_orient_matrix_UB_32 -0.0354217000 _diffrn_orient_matrix_UB_33 -0.0082719000 _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.5137 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0294 _diffrn_reflns_Laue_measured_fraction_full 0.523 _diffrn_reflns_Laue_measured_fraction_max 0.523 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1396 _diffrn_reflns_point_group_measured_fraction_full 0.523 _diffrn_reflns_point_group_measured_fraction_max 0.523 _diffrn_reflns_theta_full 16.031 _diffrn_reflns_theta_max 16.031 _diffrn_reflns_theta_min 2.161 _diffrn_source synchrotron _diffrn_source_type 'SOLEIL CRISTAL beamline' _exptl_absorpt_coefficient_mu 0.904 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33966 _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 1.592 _exptl_crystal_description rhombohedral _exptl_crystal_F_000 1068 _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 0.553 _refine_diff_density_min -0.522 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 131 _refine_ls_number_reflns 771 _refine_ls_number_restraints 19 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0522 _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^)+(0.0926P)^2^+22.8540P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1394 _refine_ls_wR_factor_ref 0.1490 _reflns_Friedel_coverage 0.000 _reflns_number_gt 666 _reflns_number_total 771 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cuk1_Co_300.res in C2/c cuk1_Co_300.res created by SHELXL-2018/3 at 21:23:36 on 18-Sep-2020 CELL 0.5137 18.9743 11.0427 10.9677 90 100.796 90 ZERR 4 0.0027 0.0015 0.0006 0 0.009 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 DFIX 0.96 H004 O004 DELU N007 C00B C00C C00A C00D C00E DELU O006 C00F O008 O003 C009 O005 L.S. 20 0 0 PLAN 2 CONF BOND list 4 ABIN MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.092600 22.853998 FVAR 0.52292 CO01 3 0.500000 0.115793 0.750000 10.50000 0.01475 0.04507 = 0.01716 0.00000 0.00578 0.00000 CO02 3 0.918307 0.462809 0.463969 11.00000 0.01385 0.05169 = 0.01390 -0.00043 0.00539 0.00000 O003 5 0.930286 0.480051 0.785670 11.00000 0.02235 0.05655 = 0.01893 -0.00368 0.00870 -0.00095 O004 5 0.980295 0.604052 0.555558 11.00000 0.02887 O005 5 0.875112 0.392269 0.609804 11.00000 0.02190 0.06651 = 0.01602 -0.00569 0.01359 -0.01086 O006 5 0.580630 0.247285 0.772291 11.00000 0.04820 0.05629 = 0.02978 -0.01438 0.00994 -0.00730 N007 4 0.821666 0.433891 0.899744 11.00000 0.03914 0.06164 = 0.01281 -0.00096 -0.00034 -0.00511 O008 5 0.639305 0.189923 0.622061 11.00000 0.05494 0.07399 = 0.01640 -0.01198 0.00587 -0.03411 C009 1 0.876742 0.421025 0.721369 11.00000 0.03401 0.04673 = 0.00619 -0.00199 0.00322 0.00070 C00A 1 0.697396 0.311698 0.781543 11.00000 0.02695 0.05006 = 0.01926 0.01119 0.01026 -0.01629 C00B 1 0.817370 0.388615 0.781384 11.00000 0.02328 0.06980 = 0.01601 -0.00558 0.01070 0.00029 C00C 1 0.757656 0.327669 0.720480 11.00000 0.02949 0.05302 = 0.02526 -0.01273 0.00952 -0.01433 AFIX 43 H00C 2 0.756295 0.297259 0.641000 11.00000 -1.20000 AFIX 0 C00D 1 0.702544 0.360020 0.898049 11.00000 0.03167 0.04555 = 0.04108 -0.00049 0.01434 -0.00503 AFIX 43 H00D 2 0.664637 0.352930 0.940440 11.00000 -1.20000 AFIX 0 C00E 1 0.766460 0.420999 0.953126 11.00000 0.04439 0.10142 = 0.01612 -0.01278 0.00563 -0.02230 AFIX 43 H00E 2 0.768993 0.453632 1.031999 11.00000 -1.20000 AFIX 0 C00F 1 0.633161 0.245686 0.718159 11.00000 0.04797 0.04779 = 0.01646 0.00573 0.00640 -0.00201 H004 2 0.961127 0.671383 0.504148 11.00000 0.05152 HKLF 4 REM cuk1_Co_300.res in C2/c REM wR2 = 0.1490, GooF = S = 1.063, Restrained GooF = 1.055 for all data REM R1 = 0.0522 for 666 Fo > 4sig(Fo) and 0.0590 for all 771 data REM 131 parameters refined using 19 restraints END WGHT 0.0926 22.8602 REM Highest difference peak 0.553, deepest hole -0.522, 1-sigma level 0.089 Q1 1 0.5343 0.0349 0.8031 11.00000 0.05 0.55 Q2 1 0.6244 0.1124 0.5833 11.00000 0.05 0.49 REM The information below was added by Olex2. REM REM R1 = 0.0522 for 666 Fo > 4sig(Fo) and 0.0590 for all 1457 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.55, deepest hole -0.52 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0590 REM R1_gt = 0.0522 REM wR_ref = 0.1490 REM GOOF = 1.063 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1457 REM Reflections_gt = 666 REM Parameters = n/a REM Hole = -0.52 REM Peak = 0.55 REM Flack = n/a ; _cod_data_source_file d1sc00205h2.cif _cod_data_source_block CUK-1Co_300mpa _cod_depositor_comments 'Adding full bibliography for 1561006--1561008.cif.' _cod_original_cell_volume 2257.4(5) _cod_database_code 1561007 _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 51.27 _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 H004-O004 0.96 with sigma of 0.02 3. Rigid bond restraints N007, C00B, C00C, C00A, C00D, C00E with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 O006, C00F, O008, O003, C009, O005 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: C00C(H00C), C00D(H00D), C00E(H00E) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -16 6 1 -3.5679 -0.1376 -16 6 2 2.1145 0.1286 -16 6 3 9.3281 0.0476 -15 7 1 9.8404 -0.0488 -15 7 2 -1.4275 0.0997 -15 7 3 1.7160 -0.0974 -14 6 1 0.1771 -0.0532 -14 6 2 1.4591 0.3344 -14 6 3 0.2221 0.1227 -14 6 4 -3.8777 -0.0630 -14 8 1 7.9854 0.1726 -14 8 2 4.4368 -0.0784 -13 5 1 -5.9885 0.2489 -13 5 2 7.2316 -0.0326 -13 7 1 5.6842 -0.1555 -13 7 2 3.5254 0.1552 -13 7 3 2.5872 -0.2237 -12 4 1 -2.7159 -0.3583 -12 6 1 -0.5437 0.0022 -12 6 3 17.0914 0.0486 -12 6 4 -0.1909 -0.0868 -12 6 6 2.3240 0.1371 -12 6 7 -14.7944 0.2917 -12 6 8 -0.5739 -0.2002 -12 8 1 3.5853 0.0755 -11 5 1 -9.1845 0.2172 -11 5 2 -1.1564 0.0858 -11 5 3 15.1316 0.1350 -11 5 6 -3.8015 -0.1181 -11 5 7 6.0139 -0.0362 -11 5 8 -7.0381 0.1637 -11 5 9 3.0120 0.0029 -11 7 1 4.0675 -0.1094 -11 7 2 -7.7112 -0.0378 -10 4 1 -5.3273 -0.1284 -10 4 7 8.4980 -0.0280 -10 4 8 6.5174 0.3023 -10 4 9 5.0907 -0.1554 -10 4 10 -1.8897 0.0253 -10 6 1 -2.8497 0.0113 -10 6 2 -3.5614 0.1393 -10 6 7 -0.4033 0.1843 -10 6 8 1.8743 0.1445 -10 6 9 -0.3904 0.4181 -10 10 1 -2.2862 -0.2378 -9 3 8 27.5093 -0.3099 -9 3 9 2.1304 0.0207 -9 3 10 -2.4186 -0.0969 -9 5 1 -2.2720 0.0646 -9 5 2 -4.2049 0.1202 -9 5 5 4.6047 -0.1148 -9 5 6 -6.4391 0.0615 -9 5 7 1.7196 0.0702 -9 5 8 0.0392 0.4038 -9 5 9 -1.3877 0.3466 -9 7 1 -2.0132 0.1038 -9 7 8 11.0210 -0.0995 -9 9 1 3.5498 -0.1888 -8 2 9 -0.0348 0.2805 -8 2 10 -10.5393 -0.1436 -8 2 11 -1.1313 0.0076 -8 4 1 4.6748 0.0897 -8 4 2 -3.9643 0.1244 -8 4 5 -0.6986 -0.0876 -8 4 6 -5.9745 0.0418 -8 4 7 1.3652 0.1321 -8 4 8 4.0414 0.2189 -8 4 9 0.1492 -0.0213 -8 4 10 -2.7799 -0.0621 -8 6 6 -3.8989 0.0056 -8 6 7 0.2013 0.1024 -8 6 8 5.5865 -0.1273 -8 6 9 -4.1782 0.1746 -8 8 1 -2.3477 0.1020 -8 10 1 3.9061 -0.2184 -8 10 2 -3.8767 -0.1272 -7 1 10 -7.1091 0.1225 -7 1 11 4.4468 -0.2510 -7 3 5 -11.3254 0.2058 -7 3 6 -2.1911 -0.1799 -7 3 7 -8.3601 -0.1291 -7 3 9 0.9294 0.0166 -7 3 11 -6.6965 0.1206 -7 5 1 -4.4541 -0.2380 -7 5 5 -4.3682 -0.0835 -7 5 6 -0.2441 -0.0105 -7 5 7 3.8167 0.0939 -7 5 8 -0.0647 0.1186 -7 5 9 0.3326 0.1139 -7 5 10 2.0695 0.2278 -7 7 1 2.1272 0.1983 -7 7 9 -5.5723 -0.4203 -7 9 1 0.5808 -0.2334 -7 9 2 1.8773 -0.0116 -7 11 1 6.1480 0.2008 -6 2 6 -4.2930 -0.1898 -6 2 7 -22.2922 -0.3311 -6 2 8 1.1334 0.1356 -6 2 9 -1.2058 0.2134 -6 2 11 -2.5830 0.0271 -6 4 4 -11.3106 0.2844 -6 4 5 2.8205 -0.1045 -6 4 7 1.3279 0.1369 -6 4 8 -1.1605 0.1396 -6 4 9 0.9376 -0.1065 -6 4 10 1.3522 -0.1733 -6 4 11 5.0563 -0.0454 -6 6 1 5.1156 -0.2261 -6 6 8 -0.7746 -0.1564 -6 6 9 0.5477 -0.2372 -6 8 1 -1.0591 0.1212 -6 10 1 1.3939 0.0819 -6 10 2 -10.7322 -0.1045 -5 1 6 -6.9489 -0.0093 -5 1 7 -10.1673 -0.0115 -5 1 8 0.7061 -0.5545 -5 1 9 -1.8711 -0.1670 -5 1 10 -2.3294 -0.3121 -5 1 11 -0.8922 -0.4360 -5 3 4 -13.4569 -0.0872 -5 3 5 -5.4634 0.1754 -5 3 6 1.3139 0.1300 -5 3 7 -3.0326 -0.0558 -5 3 8 -0.5000 0.1913 -5 3 9 -1.6361 0.0963 -5 3 10 3.6240 0.1007 -5 3 11 6.0730 0.2416 -5 5 1 1.3771 -0.1869 -5 5 6 3.3368 -0.1571 -5 5 7 0.5184 -0.0476 -5 5 8 -0.0610 -0.0052 -5 5 9 2.3493 -0.0549 -5 5 10 -2.3448 -0.0017 -5 7 1 -1.8562 0.1361 -5 7 5 -11.7550 -0.0277 -5 7 7 -0.0836 0.0621 -5 7 8 0.8494 -0.0771 -5 7 9 2.8744 -0.3848 -5 9 1 -7.9819 -0.0546 -5 9 2 -1.4955 0.0467 -5 9 5 1.7618 -0.0278 -5 9 6 1.2790 -0.2122 -5 9 7 0.4311 -0.5689 -4 0 6 -0.8439 -0.4446 -4 0 8 -3.1003 -2.6375 -4 0 10 1.5577 -0.6923 -4 2 4 -0.5994 0.3290 -4 2 5 -10.4047 0.3204 -4 2 6 -3.6085 0.2644 -4 2 7 2.1194 -0.2255 -4 2 8 -1.3007 0.4806 -4 2 9 -0.7862 0.4239 -4 2 10 3.8994 0.2009 -4 2 11 0.0244 0.1158 -4 4 4 -11.1719 0.0166 -4 4 5 2.0439 -0.1627 -4 4 6 1.0440 -0.3091 -4 4 7 -2.0595 0.0536 -4 4 8 2.5594 0.0436 -4 4 9 -1.1934 -0.1586 -4 4 10 1.9908 -0.2651 -4 4 11 15.2299 -0.3978 -4 6 1 15.8477 -0.1755 -4 6 4 5.7988 -0.0426 -4 6 5 -1.8598 -0.0452 -4 6 6 -0.9953 0.2459 -4 6 7 3.1445 0.1190 -4 6 8 0.8207 -0.0937 -4 6 9 3.5040 -0.0938 -4 6 10 -2.5976 0.1046 -4 8 4 -2.6581 -0.0287 -4 8 5 6.7402 0.0567 -4 8 6 -1.0528 -0.1045 -4 8 7 0.1121 -0.2116 -4 8 8 1.0483 -0.0930 -4 10 5 2.5243 0.0125 -3 1 3 -8.3721 0.1587 -3 1 5 -7.1693 -0.1670 -3 1 6 -2.4464 -0.3391 -3 1 7 0.7154 0.0809 -3 1 8 -0.1560 -0.5750 -3 1 9 -1.0908 -0.0517 -3 1 10 1.0551 -0.0883 -3 1 11 -2.4801 -0.1660 -3 3 3 -15.5707 -0.2063 -3 3 4 0.5766 0.2004 -3 3 5 -1.4811 0.1580 -3 3 6 -4.6125 0.3293 -3 3 8 1.2331 0.1895 -3 3 9 0.2217 0.1643 -3 3 10 4.6237 -0.0405 -3 3 11 6.2864 -0.0128 -3 5 3 1.9596 0.0892 -3 5 4 5.6263 -0.0301 -3 5 5 4.5499 -0.0421 -3 5 6 2.5240 -0.2377 -3 5 7 1.2763 -0.0621 -3 5 8 -0.3844 -0.0580 -3 5 9 0.9348 -0.1094 -3 5 10 -1.2843 0.0655 -3 7 4 -1.5820 0.0502 -3 7 5 8.3059 0.0297 -3 7 6 -3.5089 0.1584 -3 7 7 0.9544 0.1860 -3 7 8 4.5651 0.0017 -3 7 9 1.6667 0.1652 -3 9 6 4.5018 -0.0029 -3 9 7 -0.0897 -0.3124 -2 0 6 -10.1835 -0.8149 -2 0 8 1.5766 -2.1967 -2 0 10 -0.2830 0.3212 -2 2 3 -0.0154 -0.3170 -2 2 6 -3.8776 0.3543 -2 2 7 -3.7342 -0.2442 -2 2 8 0.8947 0.4035 -2 2 9 -0.6224 0.3296 -2 2 10 -1.0390 0.0433 -2 2 11 -2.7788 0.1053 -2 4 3 -2.9373 0.0964 -2 4 4 9.9624 -0.0271 -2 4 5 1.5293 -0.1103 -2 4 6 2.0512 -0.3626 -2 4 7 -1.1842 0.0433 -2 4 9 0.5305 -0.1775 -2 4 10 0.9262 -0.2054 -2 6 5 3.9412 -0.0192 -2 6 6 -1.9100 0.2118 -2 6 7 4.1709 0.1995 -2 6 8 3.0027 0.1083 -2 6 9 0.1025 0.0452 -2 6 10 3.5953 0.2245 -2 8 5 6.3170 0.0704 -2 8 6 1.1013 -0.0656 -2 8 7 -3.6165 -0.1376 -2 8 8 2.2737 -0.3370 -2 10 6 5.3182 0.2893 -1 1 3 23.3714 0.1843 -1 1 5 -6.2212 -0.0920 -1 1 6 -10.3854 -0.1611 -1 1 7 -5.1150 0.1929 -1 1 8 -0.0110 -0.2328 -1 1 9 -3.2363 0.0044 -1 1 10 -2.7005 0.3880 -1 1 11 -1.1806 0.2192 -1 3 3 9.4918 -0.2283 -1 3 4 17.6861 0.2819 -1 3 5 -6.2528 0.1413 -1 3 6 2.4512 0.2152 -1 3 7 -1.8715 -0.0981 -1 3 8 -1.8634 0.0015 -1 3 9 0.4578 0.0057 -1 3 10 -0.6142 -0.2084 -1 3 11 2.0765 -0.2173 -1 5 4 -0.4961 -0.0552 -1 5 5 -1.8160 -0.0058 -1 5 6 1.5434 -0.1696 -1 5 7 4.3478 -0.0186 -1 5 8 -0.7807 0.0929 -1 5 9 -1.2962 -0.0497 -1 5 10 1.7222 0.2788 -1 7 5 -4.4025 -0.0595 -1 7 6 -2.0726 0.0033 -1 7 7 0.1029 0.0975 -1 7 8 4.7220 0.0018 -1 7 9 0.8496 0.2646 -1 9 7 -0.9722 0.0240 0 0 2 21.3086 -0.6516 0 0 6 -14.0933 0.5830 0 0 8 -1.0943 -0.5562 0 0 10 -0.2148 1.7471 0 2 3 32.6900 -0.3976 0 2 4 4.3879 0.3487 0 2 5 -2.4658 0.2834 0 2 6 -0.1549 0.0646 0 2 7 -1.9856 -0.2316 0 2 8 -0.5000 -0.0042 0 2 9 0.4705 0.2251 0 2 10 -2.1689 -0.2522 0 2 11 6.0689 -0.0169 0 4 3 -12.8521 0.1500 0 4 4 3.2304 0.0942 0 4 5 -2.9171 -0.1066 0 4 6 2.7183 -0.2106 0 4 7 1.7743 0.0008 0 4 8 -3.8855 0.1135 0 4 9 -1.9422 -0.0614 0 4 10 -0.8702 0.0464 0 6 5 -7.9023 -0.1593 0 6 6 -1.6247 0.0965 0 6 7 5.5665 0.1279 0 6 8 5.3086 0.0177 0 6 9 -0.0358 -0.0845 0 8 6 -0.9466 0.0436 0 8 7 -0.3732 -0.0042 0 8 8 0.2460 -0.4040 1 1 1 86.3109 0.1593 1 1 2 15.3244 -0.0856 1 1 3 19.9010 0.1576 1 1 4 -2.6599 -0.3277 1 1 5 3.0793 -0.0459 1 1 6 -4.0028 0.4132 1 1 7 -1.9855 0.2470 1 1 8 0.7732 0.2452 1 1 9 -0.0663 0.0320 1 1 10 0.8883 0.6565 1 1 11 9.7259 0.3679 1 3 2 -18.5762 0.1075 1 3 3 1.3999 -0.1547 1 3 4 3.0059 0.0079 1 3 5 2.8446 0.0908 1 3 6 -0.2381 -0.0690 1 3 7 -0.3263 -0.1355 1 3 8 -4.0535 -0.3020 1 3 9 3.8922 -0.0119 1 3 11 12.7526 -0.1423 1 5 4 -10.5839 0.0696 1 5 5 -4.0434 -0.0418 1 5 6 0.4692 0.0065 1 5 7 5.2022 -0.0283 1 5 8 -0.3589 0.1091 1 5 9 -3.1959 0.1123 1 5 10 -1.0518 0.2275 1 7 7 2.2498 -0.0117 1 7 8 4.6530 -0.0834 1 7 9 3.2141 0.1650 2 0 2 14.2090 0.9552 2 0 4 8.1527 -0.3807 2 0 6 -1.7330 2.2777 2 0 8 -2.3091 0.7299 2 0 10 8.4242 2.3183 2 2 2 1.2179 -0.1011 2 2 3 1.9337 -0.3599 2 2 4 5.3779 -0.1181 2 2 5 1.2621 0.3471 2 2 6 -0.5621 -0.3433 2 2 7 -1.4570 -0.2535 2 2 8 -1.2788 -0.3180 2 2 9 3.1394 0.2038 2 2 10 -1.0057 -0.2997 2 2 11 17.7385 -0.0905 2 4 1 -20.6680 -0.0894 2 4 2 -27.0090 -0.0941 2 4 3 -11.8517 0.1687 2 4 4 -6.3381 0.3241 2 4 5 4.4634 -0.0696 2 4 7 0.5510 0.0005 2 4 8 -6.3827 0.2049 2 4 9 1.7826 -0.0074 2 4 10 -0.5196 -0.0574 2 6 4 -6.5040 -0.2064 2 6 5 -3.6042 -0.1183 2 6 6 -3.4506 -0.0113 2 6 7 3.8871 0.1011 2 6 8 3.3968 0.0172 2 6 9 -1.4526 0.2358 2 8 8 -1.0785 -0.3641 3 1 0 -4.1249 -0.3200 3 1 2 4.9321 0.4934 3 1 3 -7.1931 0.1923 3 1 4 8.5675 0.2730 3 1 5 -2.7834 -0.0156 3 1 6 -0.1092 0.7516 3 1 7 -1.2903 0.1731 3 1 8 -7.9315 0.4231 3 1 9 -5.1645 -0.0350 3 1 10 6.7799 0.5423 3 1 11 13.8315 0.0237 3 3 0 -11.3970 -0.0319 3 3 2 -9.5236 -0.1167 3 3 3 -10.6199 -0.0846 3 3 4 2.6181 -0.2720 3 3 5 1.2714 0.1445 3 3 6 -3.7890 -0.3042 3 3 7 -0.1107 -0.1705 3 3 8 -3.0744 -0.3472 3 3 9 3.4998 -0.0954 3 3 10 -1.6052 -0.1096 3 5 0 5.8184 -0.0491 3 5 1 -6.5811 -0.0154 3 5 2 -14.3774 0.0325 3 5 3 -4.0490 -0.0786 3 5 4 -7.3308 0.2447 3 5 5 -0.8519 0.0409 3 5 6 -3.0139 0.1361 3 5 7 1.3599 0.0509 3 5 8 -4.4103 0.2862 3 5 9 -1.1792 0.2737 3 5 10 2.7642 -0.0847 3 7 3 3.0422 0.0822 3 7 6 -0.4832 -0.1960 3 7 7 1.6508 -0.1085 3 7 8 1.4858 -0.0139 4 0 2 -9.4053 2.6917 4 0 4 7.5434 0.8555 4 0 6 -6.8114 2.6836 4 0 8 -16.9058 0.4200 4 0 10 6.2809 1.3598 4 2 0 0.9437 -0.1716 4 2 1 -12.2117 0.3598 4 2 2 -0.0093 -0.5090 4 2 4 4.5797 -0.3735 4 2 5 -4.7968 0.3118 4 2 6 -2.2279 -0.4489 4 2 7 0.9354 -0.2640 4 2 8 -3.8006 -0.2469 4 2 9 -6.1278 0.2355 4 2 10 -0.9074 -0.1800 4 4 0 7.4598 0.2249 4 4 2 -6.5746 0.0314 4 4 3 -8.6303 0.1090 4 4 4 -4.6699 0.3997 4 4 5 -0.2904 -0.0535 4 4 6 -2.9250 -0.0098 4 4 7 -0.4861 0.0249 4 4 8 -2.7070 0.2519 4 4 9 2.2293 -0.1244 4 4 10 2.0972 0.0099 4 6 0 3.3998 -0.0817 4 6 1 -1.0104 -0.0697 4 6 2 -5.6476 -0.0754 4 6 3 2.3619 -0.0015 4 6 4 -0.8633 -0.2721 4 6 5 -3.7828 -0.1736 4 6 6 -2.0801 -0.0189 4 6 7 2.7488 0.1855 4 6 8 -2.5826 0.0801 4 6 9 -2.8331 0.2250 4 8 1 1.6619 0.0833 4 8 2 0.9112 0.1179 4 8 3 2.8368 0.0074 4 8 4 -0.2263 0.1313 4 8 5 -1.1753 0.2113 4 8 6 4.3038 0.1250 4 8 7 6.0468 -0.0033 5 1 1 1.7529 -0.1392 5 1 2 -11.9095 0.8290 5 1 3 -10.5476 0.1151 5 1 4 3.8111 0.3548 5 1 5 0.1011 -0.1531 5 1 6 -9.2559 0.5672 5 1 7 -0.6455 0.0706 5 1 8 -9.2909 -0.0098 5 1 9 -4.3904 -0.1807 5 1 10 -8.9170 -0.1175 5 3 0 7.1800 -0.0043 5 3 1 -9.4958 0.3194 5 3 2 2.6057 -0.2526 5 3 3 -10.6657 -0.1206 5 3 4 0.1279 -0.3495 5 3 5 -2.7686 0.0276 5 3 6 -1.8934 -0.1903 5 3 7 -0.0162 -0.0729 5 3 8 3.0672 -0.1217 5 3 9 -1.2851 0.0922 5 3 10 1.0778 0.1175 5 5 0 9.4892 0.0917 5 5 1 -8.6797 -0.2598 5 5 2 -1.1096 -0.0100 5 5 3 1.6136 -0.0645 5 5 4 -3.6757 0.2037 5 5 5 -7.0376 -0.0116 5 5 6 -0.7273 0.0762 5 5 7 2.8746 0.0603 5 5 8 -3.1143 0.0370 5 5 9 0.9410 -0.1632 5 7 1 4.6870 0.1476 5 7 2 0.1143 -0.0319 5 7 3 0.0822 0.1543 5 7 5 0.3142 -0.0782 5 7 7 7.5200 0.1867 5 7 8 1.7762 0.1738 5 9 0 2.6716 -0.0232 5 9 1 -4.1473 -0.1190 5 9 2 0.2487 0.0065 5 9 3 2.3257 -0.0142 5 9 4 0.6544 -0.1062 5 9 5 -3.1230 0.0115 5 9 6 0.2150 0.0843 6 0 2 -13.1556 2.8024 6 0 4 5.0398 0.2585 6 0 6 -13.7721 1.3681 6 0 8 -4.6998 -1.1093 6 0 10 -28.8242 0.0764 6 2 1 10.3602 0.3211 6 2 3 -6.4969 -0.3148 6 2 4 -0.4056 -0.2336 6 2 5 -1.3721 0.2339 6 2 6 -4.4534 -0.1818 6 2 7 -0.2914 -0.1953 6 2 8 2.0757 0.0761 6 2 9 2.2764 0.2603 6 2 10 -8.0762 -0.0690 6 4 1 -3.2434 -0.1239 6 4 2 4.5515 0.0873 6 4 3 -0.8818 0.1216 6 4 4 -0.5472 0.3047 6 4 5 -4.2299 -0.1118 6 4 6 2.6979 -0.0978 6 4 7 0.7520 0.0389 6 4 8 3.1980 0.0669 6 4 9 0.3514 -0.0164 6 6 0 0.1328 -0.3055 6 6 1 0.7570 -0.2052 6 6 2 -2.6834 -0.0831 6 6 3 0.6517 0.0765 6 6 4 4.2067 -0.2099 6 6 5 -3.4094 -0.0983 6 6 6 -2.2064 0.0655 6 6 7 7.3875 0.2023 6 6 8 -0.1562 0.0035 6 8 0 0.0186 0.0852 6 8 1 -2.7471 0.1546 6 8 2 1.6625 0.2044 6 8 3 -2.6049 -0.0315 6 8 4 -0.4225 0.1625 6 8 5 -0.3590 0.0835 6 8 6 2.1170 0.4008 6 8 7 4.6981 0.2123 6 10 0 -0.4177 0.0460 6 10 1 -2.5483 -0.0240 6 10 2 -7.7073 -0.2076 6 10 3 -1.0322 0.2227 6 10 4 -0.8273 -0.2690 7 1 1 9.7431 -0.2152 7 1 2 -5.2685 0.5021 7 1 3 -2.3091 0.1057 7 1 4 -0.0003 -0.0738 7 1 5 0.4361 -0.2360 7 1 6 -6.1891 -0.0795 7 1 8 0.8895 -0.5427 7 1 10 -25.7045 -0.0623 7 3 1 13.0829 0.2666 7 3 2 2.8079 -0.1062 7 3 3 1.8392 -0.0829 7 3 4 3.1293 -0.0711 7 3 5 -1.2954 0.1280 7 3 6 -0.1512 0.1784 7 3 7 -0.0349 -0.0055 7 3 8 4.4291 0.2822 7 3 9 1.9595 0.3623 7 5 0 -9.7451 -0.0832 7 5 1 0.4769 -0.2341 7 5 2 -1.5242 -0.0441 7 5 3 0.3096 -0.0289 7 5 4 1.1236 0.0592 7 5 5 -5.4549 0.0230 7 5 6 1.6525 -0.1376 7 5 7 2.8730 -0.0778 7 5 8 1.3176 -0.1760 7 7 0 -9.6080 0.0032 7 7 1 0.3234 0.0530 7 7 2 -0.1338 0.0695 7 7 5 2.8380 0.0492 7 7 6 -1.5522 0.1502 7 9 0 3.9026 -0.0606 7 9 1 -3.5650 -0.0498 7 9 2 -2.4197 0.0544 7 9 3 -1.0255 0.0568 7 9 4 0.5277 -0.0655 7 9 5 -2.5064 -0.1272 7 11 1 5.8988 0.1405 8 0 4 1.0985 -1.4412 8 0 6 -0.8849 -0.2696 8 0 8 0.3967 -2.2481 8 2 0 90.9987 -0.0586 8 2 2 0.7467 -0.1858 8 2 3 3.4256 -0.2476 8 2 4 -0.1313 0.1686 8 2 5 -0.8987 0.3233 8 2 6 -3.1826 0.1899 8 2 7 3.8566 -0.1898 8 2 8 1.1127 0.3995 8 2 9 6.3431 0.4008 8 4 0 -3.0988 0.3277 8 4 1 1.6185 -0.1127 8 4 2 0.7505 -0.1137 8 4 3 -1.3101 0.1356 8 4 4 0.1026 0.1264 8 4 5 0.0445 -0.0746 8 4 6 2.5392 -0.1302 8 4 7 -3.2619 -0.0370 8 4 8 1.0308 0.0717 8 6 0 -15.8805 -0.3324 8 6 1 5.2908 -0.1021 8 6 2 -3.8023 0.0790 8 6 3 -1.9692 0.0445 8 6 4 -1.5044 -0.1769 8 6 5 -1.9362 -0.0465 8 6 6 -1.4935 -0.0840 8 6 7 -1.1873 -0.0973 8 8 0 -1.0319 0.1153 8 8 1 1.9866 0.1294 8 8 2 4.8731 0.1128 8 8 3 -0.7566 -0.1688 8 8 4 -0.9137 -0.0369 8 8 5 0.7942 0.1482 8 8 6 1.6237 0.3150 8 10 0 1.7336 -0.1118 8 10 1 2.9137 -0.0202 8 10 2 -1.4110 -0.2203 8 10 3 -2.7658 0.2969 9 1 2 -1.2958 -0.0107 9 1 3 -0.8126 0.0069 9 1 4 -1.1164 -0.6177 9 1 5 -0.1894 -0.2356 9 1 6 0.7572 -0.3591 9 1 7 3.5654 -0.0901 9 1 8 0.1397 -0.5443 9 1 9 1.5844 -0.0579 9 3 0 15.4331 0.1977 9 3 1 4.0791 0.0866 9 3 2 -0.0033 0.1714 9 3 3 1.7073 -0.0654 9 3 4 -0.6781 0.1504 9 3 5 2.1963 0.1729 9 3 6 -3.6624 0.3369 9 3 7 -1.6123 0.1016 9 3 8 -0.9061 0.1998 9 3 9 2.9402 0.5993 9 5 0 -6.2963 -0.1451 9 5 1 -0.3654 -0.0054 9 5 2 -0.8739 -0.1600 9 5 3 0.0449 -0.0009 9 5 4 -5.2703 -0.0830 9 5 5 -3.8449 -0.1059 9 5 6 2.0678 -0.2001 9 5 7 -6.1808 -0.2048 9 7 0 -5.1382 0.1011 9 7 1 12.1395 0.0350 9 7 3 1.1905 0.0492 9 7 4 -1.0654 0.0725 9 7 5 1.8546 0.0861 9 7 6 1.3647 -0.0919 9 9 0 -1.2097 -0.1355 9 9 1 1.8086 -0.0150 9 9 3 -0.8194 -0.1095 9 9 4 3.7349 -0.0650 10 0 4 1.2841 -2.5716 10 0 6 2.7730 -0.8129 10 0 8 0.7276 -1.9045 10 2 1 0.4400 0.2941 10 2 2 1.3118 0.2184 10 2 3 1.3174 -0.3489 10 2 4 -3.8167 0.4166 10 2 5 -1.0378 0.1880 10 2 6 -2.2164 0.3157 10 2 7 1.4494 -0.1482 10 2 8 0.7727 0.3590 10 4 0 -4.1869 -0.0289 10 4 1 -2.0395 -0.1880 10 4 2 -0.4566 -0.2737 10 4 3 1.0460 0.1037 10 4 4 -3.6285 0.0285 10 4 6 -0.1171 -0.3028 10 4 7 -5.0123 0.0899 10 4 8 -5.8434 -0.2138 10 6 0 1.1579 0.0477 10 6 1 6.1299 0.1225 10 6 4 0.3764 0.0001 10 6 5 -1.7396 -0.1862 10 6 6 0.2001 0.0422 10 8 0 -3.1595 -0.0186 10 8 1 8.9301 -0.0403 10 8 2 1.4082 -0.2963 10 8 3 0.2180 -0.2490 10 8 4 0.9140 0.0473 10 8 5 1.5902 0.2175 11 1 3 -6.9952 0.0519 11 1 4 -0.3916 -0.6845 11 1 5 -1.2181 -0.1766 11 1 6 1.3430 -0.1951 11 1 7 0.8979 0.0560 11 1 8 1.0167 0.0235 11 3 0 10.0767 0.1389 11 3 1 -2.7722 0.0159 11 3 2 0.7569 0.2983 11 3 3 4.4466 -0.1025 11 3 4 -0.4797 0.3034 11 3 5 -0.1573 0.1731 11 3 6 -0.8327 0.1127 11 3 7 0.4432 0.0761 11 5 0 -2.2042 -0.1053 11 5 1 4.1541 0.0946 11 5 2 0.8423 -0.1463 11 5 3 2.6186 -0.0504 11 5 4 0.2339 -0.0652 11 5 5 -4.0873 0.0215 11 5 6 -0.4101 -0.0807 11 5 7 -0.8101 -0.0337 11 7 0 -0.5107 0.1568 11 7 1 2.7590 -0.0231 11 7 2 -4.1717 0.1119 11 7 3 0.5411 0.0779 11 7 4 1.8869 0.1669 11 7 5 3.3443 -0.0465 11 9 0 -2.7296 -0.0562 11 9 1 0.9016 -0.1034 11 9 2 0.5716 -0.3739 11 9 3 -1.9403 -0.2738 12 0 6 -0.4058 0.2845 12 2 3 -5.9470 -0.2326 12 2 4 1.0986 0.3309 12 2 5 0.1329 0.2481 12 2 7 3.3242 -0.1924 12 4 0 5.2505 -0.3066 12 4 1 4.1837 -0.2175 12 4 2 -1.1389 -0.3516 12 4 3 0.6593 0.0940 12 4 4 -0.6290 0.0566 12 4 5 -0.6636 0.0324 12 4 6 0.8549 -0.1564 12 4 7 2.4676 -0.0006 12 6 0 -4.7733 0.2171 12 6 1 -0.2845 0.1548 12 6 2 -0.4597 0.3279 12 6 3 1.6612 0.0360 12 6 4 3.7645 -0.0525 12 6 5 -0.5064 -0.1431 12 8 0 -0.1061 -0.1686 12 8 1 -0.7348 -0.2188 12 8 2 -2.7084 -0.1589 12 8 3 -1.5543 -0.1922 13 1 5 1.5707 0.0702 13 1 6 -1.8648 0.3062 13 1 7 1.7373 0.2530 13 3 2 5.8127 0.1571 13 3 3 -2.9837 -0.0414 13 3 4 -0.6987 -0.0609 13 3 5 3.1025 0.0668 13 3 6 0.3045 0.1129 13 3 7 4.2942 -0.1848 13 5 0 1.7548 -0.0920 13 5 2 -1.4780 -0.2148 13 5 3 0.8575 0.0134 13 5 4 -2.1621 -0.0168 13 5 5 -2.8637 -0.1104 13 7 0 -0.2534 0.0186 13 7 1 -0.8854 -0.0417 13 7 2 -0.9498 0.1377 13 7 3 1.2317 0.0211 13 7 4 3.1636 -0.0159 13 9 0 -1.2796 -0.0418 14 2 4 -2.8681 -0.0177 14 2 5 1.2506 0.1632 14 4 2 -3.6135 -0.1631 14 4 3 -0.5297 0.1569 14 4 4 -4.9008 0.0687 14 4 5 0.2751 -0.0961 14 6 0 6.1201 0.1441 14 6 1 2.0124 0.0195 14 6 2 -0.2386 0.0239 14 6 3 5.2304 0.1450 14 6 4 2.9955 -0.0500 14 8 0 -3.2199 -0.2278 14 8 1 0.3823 -0.1716 15 3 3 2.9611 -0.2614 15 3 4 -3.7069 0.1645 15 3 5 -1.5241 -0.0822 15 5 0 -8.6528 0.0806 15 5 1 -2.9574 -0.0741 15 5 2 -1.9358 -0.0347 15 5 3 2.8533 0.1455 15 5 4 -0.1588 0.1016 15 7 0 0.2705 -0.0728 15 7 1 2.1790 -0.0423 16 4 2 -6.1596 0.1123 16 4 3 2.1481 -0.0850 16 6 0 -9.4390 -0.0509 16 6 1 -3.9482 -0.0982 17 5 0 -41.3880 0.0096 17 5 1 0.3133 0.0185 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 0.500000 0.11579(18) 0.750000 0.0253(7) Uani 1 2 d S T P . . Co02 Co 0.91831(7) 0.46281(13) 0.46397(9) 0.0261(6) Uani 1 1 d . . . . . O003 O 0.9303(4) 0.4801(7) 0.7857(5) 0.032(2) Uani 1 1 d . U . . . O004 O 0.9803(4) 0.6041(6) 0.5556(5) 0.0289(15) Uiso 1 1 d D . . . . O005 O 0.8751(4) 0.3923(7) 0.6098(5) 0.034(2) Uani 1 1 d . U . . . O006 O 0.5806(5) 0.2473(7) 0.7723(6) 0.044(2) Uani 1 1 d . U . . . N007 N 0.8217(6) 0.4339(8) 0.8997(6) 0.039(3) Uani 1 1 d . U . . . O008 O 0.6393(5) 0.1899(8) 0.6221(5) 0.049(3) Uani 1 1 d . U . . . C009 C 0.8767(6) 0.4210(10) 0.7214(7) 0.029(3) Uani 1 1 d . U . . . C00A C 0.6974(6) 0.3117(11) 0.7815(7) 0.031(3) Uani 1 1 d . U . . . C00B C 0.8174(7) 0.3886(11) 0.7814(8) 0.035(3) Uani 1 1 d . U . . . C00C C 0.7577(6) 0.3277(10) 0.7205(8) 0.035(3) Uani 1 1 d . U . . . H00C H 0.756295 0.297259 0.641000 0.042 Uiso 1 1 calc R U . . . C00D C 0.7025(7) 0.3600(10) 0.8980(9) 0.038(3) Uani 1 1 d . U . . . H00D H 0.664637 0.352930 0.940440 0.046 Uiso 1 1 calc R U . . . C00E C 0.7665(8) 0.4210(13) 0.9531(9) 0.054(4) Uani 1 1 d . U . . . H00E H 0.768993 0.453632 1.031999 0.065 Uiso 1 1 calc R U . . . C00F C 0.6332(8) 0.2457(10) 0.7182(8) 0.037(3) Uani 1 1 d . U . . . H004 H 0.961(7) 0.671(6) 0.504(8) 0.05(3) Uiso 1 1 d 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 Co01 0.0148(17) 0.0451(15) 0.0172(9) 0.000 0.0058(9) 0.000 Co02 0.0139(13) 0.0517(12) 0.0139(7) -0.0004(5) 0.0054(6) 0.0000(5) O003 0.022(6) 0.057(6) 0.019(3) -0.004(3) 0.009(3) -0.001(3) O005 0.022(6) 0.067(6) 0.016(3) -0.006(3) 0.014(3) -0.011(3) O006 0.048(7) 0.056(5) 0.030(3) -0.014(3) 0.010(4) -0.007(4) N007 0.039(7) 0.062(7) 0.013(3) -0.001(3) 0.000(4) -0.005(4) O008 0.055(7) 0.074(6) 0.016(3) -0.012(3) 0.006(3) -0.034(4) C009 0.034(9) 0.047(8) 0.006(4) -0.002(4) 0.003(5) 0.001(5) C00A 0.027(7) 0.050(8) 0.019(4) 0.011(4) 0.010(4) -0.016(5) C00B 0.023(8) 0.070(9) 0.016(4) -0.006(4) 0.011(5) 0.000(5) C00C 0.029(8) 0.053(8) 0.025(4) -0.013(4) 0.010(4) -0.014(5) C00D 0.032(8) 0.046(8) 0.041(5) 0.000(4) 0.014(5) -0.005(4) C00E 0.044(10) 0.101(11) 0.016(4) -0.013(5) 0.006(4) -0.022(7) C00F 0.048(10) 0.048(8) 0.016(4) 0.006(4) 0.006(4) -0.002(5) 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 2 969.87 14.65 0 0 -2 1083.02 15.68 0 0 3 -3.87 4.02 0 0 -3 3.07 3.65 0 0 5 1.6 6.48 0 0 -5 -5.31 8.14 0 0 6 9952.71 74.76 0 0 -6 9999 88.18 0 0 7 12.31 10.4 0 0 -7 1.47 11.46 0 0 -8 709.64 29.07 0 0 8 765.72 26.74 0 0 9 -25.09 15.18 0 0 -9 -0.19 17.02 0 0 10 898.8 31.57 0 0 -10 915.21 39.06 0 0 -11 30.91 24.61 0 0 11 -0.69 17.53 0 -2 3 303.21 9.45 0 2 -3 317.87 9.04 0 2 4 1677.5 28.6 0 -2 4 1776.47 27.77 0 -2 -5 2467.5 41.38 0 2 -5 2441.95 35.22 0 2 5 2370.19 37.08 0 2 -6 118.92 11.37 0 -2 -6 135.96 13.33 0 -2 6 108.76 11.48 0 2 6 102.64 10.79 0 2 7 677.7 24.16 0 -2 7 644.14 24.04 0 -2 -7 645.73 27.28 0 -2 8 536.84 25.17 0 2 8 611.55 25.57 0 -2 -8 591.87 29.94 0 2 -8 609.43 26.06 0 -2 -9 3073.3 68.07 0 -2 9 2902.05 54.98 0 -2 -10 607.59 36.94 0 2 -10 605.18 32.91 0 2 10 561.83 29.18 0 2 11 616.28 33.61 0 2 -11 626.94 33.55 0 -2 -11 673.35 41.76 0 -2 11 650.97 33.22 0 -4 3 0.16 3.84 0 -4 4 702.95 18.16 0 4 -5 3954.17 44.31 0 -4 -5 3966.32 61.69 0 -4 5 3908.72 45.08 0 -4 6 1945.05 36.99 0 4 -6 1974.76 31.9 0 4 -7 2922.64 40.45 0 -4 7 2760.91 50.42 0 4 -8 749.41 25.8 0 -4 8 680.44 28.1 0 -4 -9 1207.07 48.16 0 -4 9 1201.24 38.06 0 -4 -10 3.25 26.5 0 4 -10 12.48 16.32 0 -4 10 -4.97 19.08 0 -6 5 5.73 8.49 0 -6 6 601.02 21.86 0 -6 7 3173.63 55.1 0 -6 8 19.91 17.08 0 -6 9 239.21 23.51 0 -8 6 401.89 17.72 0 -8 7 763.98 26.28 0 -8 8 132.38 17.85 -1 1 11 10.86 18.43 1 1 -11 2.37 20.82 1 -1 -11 4.4 24.07 -1 -1 11 24.52 16.56 -1 1 10 273.99 22.74 1 -1 -10 210.31 28.07 1 1 -10 226.91 22.64 -1 -1 10 218.84 19.65 1 1 -9 648.62 30.8 1 -1 -9 648.96 32.55 -1 -1 9 597.29 25.23 -1 1 8 740.36 26.25 1 1 -8 701.82 28.26 1 -1 -8 673.68 30.5 -1 -1 8 682.06 24.64 1 -1 -7 396.73 21.09 -1 -1 7 425.85 18.64 1 1 -7 437.62 20.56 -1 1 7 413.07 18.59 -1 1 6 66.61 8.99 -1 -1 6 87.26 8.73 1 1 -6 69.96 11.07 1 -1 -6 61.05 10.31 1 -1 -5 4467.72 51.33 -1 1 5 4841.7 49.13 1 1 -5 4732.69 50.93 -1 -1 5 4432.21 44.77 1 -1 -3 802.9 15.8 1 1 -3 837.08 16.09 1 -1 1 1361.6 15.27 -1 -1 -2 1715.17 21.88 1 1 2 1712.17 22.2 1 -1 2 1669.46 19.27 -1 1 -3 2062.67 25.6 1 -1 3 2012.07 25.88 1 1 3 2052.54 27.58 -1 1 -4 1725.93 27.29 -1 -1 -4 1702.88 30.98 1 1 4 1686.27 28.42 1 -1 4 1672.44 28.55 1 -1 5 3068.18 44.56 -1 1 -5 2981.24 41.94 -1 -1 -5 3079.47 50.89 -1 1 -6 4754.57 57.41 1 -1 6 4702.66 58.07 -1 1 -7 44.76 12.89 -1 -1 -7 38.11 14.35 1 -1 7 26.84 12.07 1 1 7 24.73 11.63 1 1 8 149.91 16.61 1 -1 8 125.16 17.84 -1 -1 -8 118.89 17.25 -1 1 -8 137.78 17.66 -1 1 -9 1271.95 46.63 1 1 9 1357.76 43.34 -1 -1 -10 2304.8 58.97 1 -1 10 2485.24 55.55 -1 1 -10 2459.39 58.12 -1 -1 -11 253.02 29.73 -1 1 -11 225.22 26.77 1 1 11 234.62 24.36 1 -1 11 241.12 27.04 1 3 -11 69.34 20.63 -1 -3 11 105.75 19.9 1 -3 -11 86.53 33.35 1 3 -10 54.28 19.16 -1 -3 10 59.89 17 1 -3 -10 82.09 26.32 -1 -3 9 2307.65 48.04 1 3 -9 2445.07 49.39 1 -3 -9 2418.8 64.8 1 3 -8 96.15 15.33 -1 -3 8 109.75 16.01 1 -3 -8 128 20.78 1 3 -7 1190.33 35.19 1 -3 -6 2985.32 53.38 -1 -3 6 3021.88 42.05 -1 -3 5 2087.25 33.87 1 3 -5 1988.64 29.04 -1 -3 4 1751.2 25.81 1 3 -4 1607 21.51 1 3 -3 152.25 6.73 -1 -3 3 143.36 6.81 -1 -3 -2 3734.23 36.76 -1 -3 -3 2676.8 35.92 1 -3 3 2566.46 29.04 -1 3 -4 47.28 6.16 1 3 4 43.91 7.31 1 -3 4 40.52 6.92 -1 -3 -4 44.57 8.49 -1 -3 -5 5148.65 60.65 -1 3 -5 5221.3 46.95 -1 3 -6 22.33 8.62 1 -3 6 21.89 10.75 -1 -3 -6 32.77 13.99 1 3 6 20.95 10.16 -1 3 -7 1795.23 36.27 1 3 7 1758.87 40.8 1 -3 7 1741.72 42.8 -1 -3 -7 1736.92 45.03 -1 -3 -8 1630.75 47.6 -1 3 -8 1714.36 39.8 1 3 8 1606.93 42.12 1 -3 8 1690.97 42.82 -1 -3 -9 1048.42 45.44 -1 3 -9 1188.98 37.31 -1 3 -11 1388.5 49.39 -1 -5 10 421.14 24.7 1 5 -10 503.02 25.23 1 5 -9 960.36 29.14 1 5 -8 233.01 16.55 -1 -5 8 260.02 18.83 -1 -5 7 2589 47.17 1 5 -7 2362.59 37.2 1 5 -6 1479.01 28.88 -1 -5 6 1325.04 29.57 -1 -5 5 244.41 12.81 -1 -5 4 181.91 10 1 -5 4 111.97 8.79 1 -5 5 2365.14 38.19 -1 -5 -5 2456.68 51.74 1 -5 6 1379.02 32.65 -1 -5 -6 1284.84 42.45 1 -5 7 1817.41 41.78 -1 -5 -7 1827.88 51.19 -1 5 -8 367.79 22.16 -1 -5 -8 324.93 32.23 1 -5 8 340.56 25.35 -1 5 -9 215.76 19.4 -1 -5 -9 169.81 27.39 1 -5 9 199.67 23.84 1 -5 10 0.26 20.91 -1 -5 -10 -6.75 28.21 -1 5 -10 -9.45 16.71 -1 -7 9 333.86 24.89 -1 -7 8 0.04 16.92 -1 -7 7 1421.51 34.37 -1 -7 6 -6.4 11.41 -1 -7 5 199.45 12.83 1 -7 7 1807.32 40.28 1 -7 8 20.54 17.01 1 -7 9 -41.41 21.67 -1 -9 7 89.62 13.15 2 0 -11 -8.77 20.5 -2 0 11 -4.62 17.33 -2 0 10 212.79 20.78 2 0 -10 227.9 25.7 -2 0 9 -33.35 16.23 2 0 -9 -44.08 21.72 2 0 -8 2837.81 56.18 -2 0 8 3348.62 48.81 -2 0 7 -2.25 8.4 2 0 -7 -9.38 9.62 -2 0 6 1184.38 25.55 2 0 -6 1219.82 28.05 -2 0 5 0.62 5.03 2 0 -5 4.05 5.73 2 0 -3 0.04 2.39 -2 0 -1 1.84 1.54 2 0 1 0.26 1.71 2 0 2 797.07 14.81 -2 0 -2 766.07 14.28 2 0 3 -6.1 4.38 -2 0 -3 0.75 3.52 -2 0 -4 2029.81 31.33 2 0 4 1829.06 32.91 -2 0 -5 13.19 9.57 -2 0 -6 5342.06 64.28 2 0 6 5489.41 68.05 2 0 7 -17.63 13.47 -2 0 -7 -11.85 12.4 -2 0 -8 1134.57 35.79 2 0 8 1213.92 35.89 2 0 9 -14.56 18.14 -2 0 -9 -9.28 17.79 2 0 10 4528.79 76.54 -2 0 -10 4886.86 85.52 2 0 11 3.76 22.14 -2 0 -11 12.57 23.65 2 -2 -11 32.52 27.29 -2 -2 11 15.6 16.01 2 2 -11 11.75 17.16 -2 -2 10 132.61 16.82 2 2 -10 152.05 20.98 2 -2 -10 190.36 28.6 -2 -2 9 460.39 20.06 2 2 -9 435.63 26.59 2 -2 -8 683.45 29.88 2 2 -8 601.96 23.98 -2 -2 8 663.98 22.58 2 2 -7 640.3 22.82 -2 -2 7 553.95 19.06 -2 -2 6 5787.22 52 2 2 -6 5575.04 57.82 2 -2 -6 5717.3 69.72 -2 -2 3 46.24 3.59 2 2 -3 53.15 4.45 2 2 2 463.48 12.65 -2 -2 -2 480.86 13.56 -2 2 -3 25.22 4.56 -2 -2 -3 25.98 6.45 2 2 3 20.94 5.28 2 -2 3 29.49 4.88 -2 2 -4 14.04 4.6 -2 -2 -4 18.04 7.88 2 2 4 2.86 5.58 2 -2 4 4.17 5.57 2 -2 5 5987.67 59.67 2 2 5 5894.44 60.61 -2 2 -5 5991.94 51.7 2 2 6 4064.41 55.05 2 -2 6 4111.51 58.37 2 -2 7 -14.04 16.9 2 2 7 18.77 12.94 -2 2 -7 35.65 12.04 -2 -2 -7 -1 15.93 -2 -2 -8 1269.73 40.71 2 2 8 1334.65 36.45 2 -2 9 1039.76 41.49 -2 2 -9 1183.55 39.72 -2 -2 -9 967.37 39.7 2 2 9 1290.92 37.02 -2 2 -10 990.62 39.24 -2 -2 -10 984.04 44.08 2 -2 10 980.3 38.5 2 -2 11 145.19 27.06 -2 -2 -11 -4.53 37.74 -2 -4 10 1796 42.79 2 4 -10 1811.61 43.89 -2 -4 9 1885.29 37.7 2 4 -9 1975.03 42.46 2 4 -7 419.71 17.67 -2 -4 7 473.52 18.03 2 4 -6 2300.76 30.6 -2 -4 6 2291.78 35.29 -2 -4 5 22.91 7.99 2 4 -5 14.24 5.2 2 4 -4 910.09 17.14 -2 -4 4 782.61 16.97 -2 -4 3 28.51 4.13 -2 -4 -1 270.4 9.66 -2 -4 -2 1492.97 27.25 -2 -4 -3 8706.85 72.34 2 4 3 8834.88 69.44 -2 -4 -4 1895.21 38.11 2 -4 4 1925.51 31.98 2 -4 5 3325.82 46.06 2 4 5 3409.52 49.37 2 -4 7 517.66 25.38 2 4 7 476.7 25.51 -2 4 -7 501.91 20.47 -2 -4 -7 469.19 28.06 -2 4 -8 972.22 32.72 -2 -4 -8 1958.66 62.97 2 -4 9 -10.57 21.14 -2 4 -9 33.31 16.04 2 4 9 31.58 19.34 -2 -4 -9 38.22 22.98 2 4 10 2.86 20.2 -2 -4 -10 1.45 25.02 -2 4 -10 10.45 16.8 2 -4 10 -20.22 22.42 2 6 -10 326.3 23.82 -2 -6 10 394.08 26.63 2 6 -9 312.81 21.05 -2 -6 9 226.23 19.27 2 6 -8 10.87 11.87 -2 -6 8 6.02 13.9 -2 -6 7 1487.8 32.46 -2 -6 6 382.71 18.24 -2 -6 5 1058.32 22.88 -2 -6 -4 204.56 19.4 -2 -6 -5 221.06 23.78 -2 -6 -6 47.42 18.48 2 -6 6 56.01 14.15 2 -6 7 1393.59 37.66 -2 -6 -7 1301.06 49.78 -2 -6 -8 63.92 25.3 2 -6 9 239.82 26.64 -2 -6 -9 221.78 35.67 -2 -8 8 14.61 15.53 -2 -8 7 96.37 13.93 -2 -8 6 109.42 11.35 -2 -8 5 61.79 8.22 2 -8 8 297.41 22.48 -2 -10 6 324.54 13.31 3 1 -11 119.6 21.93 -3 -1 11 61.23 18.88 3 1 -10 32.5 18.05 -3 -1 10 7.32 14.19 3 -1 -10 45.2 23.99 -3 -1 9 150.34 15.05 3 -1 -9 187.95 24.54 3 1 -9 150.86 18.82 3 -1 -8 2843.57 55.71 3 1 -8 2815.39 53.54 3 -1 -7 338.12 20.94 3 1 -7 325.6 17.42 -3 -1 6 4225.04 44.31 3 -1 -6 4154.94 57.92 3 1 -5 4264.89 42.51 3 1 -3 557.22 10.39 3 1 0 92.74 3.64 -3 -1 0 95.6 3.5 3 1 2 959.15 18.49 -3 1 -2 902.59 16.99 -3 -1 -2 891.89 16.93 3 -1 2 980.01 17.16 3 1 3 36.15 6.55 3 -1 3 34.91 5.83 -3 -1 -3 29.1 5.45 -3 1 -3 44.05 4.93 -3 -1 -4 246.79 13.59 3 -1 4 213.58 11.81 3 1 4 244.57 13.53 -3 1 -4 237.34 11.85 3 -1 5 622.72 21.53 -3 1 -5 509.27 19 -3 -1 -5 553.61 21.43 3 1 5 433.04 19.47 -3 1 -6 6410.1 68.81 3 1 6 6557.71 72.73 -3 -1 -6 6652.01 76.06 3 -1 6 6307.32 76.28 3 1 7 6.71 13.16 -3 -1 -7 1.02 14.89 3 -1 7 -2.12 15.42 3 -1 8 1847.1 45.62 -3 -1 -8 1860.81 47.15 3 1 8 1793.79 45.24 -3 -1 -9 166.93 21.33 3 1 9 189.14 22.74 -3 1 -9 190.17 22.13 3 -1 9 239.04 24.99 3 -1 10 3140.79 70.29 -3 1 -10 3005.5 66 -3 -1 -11 1381.7 59.11 3 3 -11 356.5 24.95 -3 -3 11 357.36 22.16 -3 -3 10 1560.15 35.43 3 3 -10 1573.66 42.07 -3 -3 9 301.49 17.19 3 3 -9 417.73 22.47 3 3 -8 614.29 22.64 -3 -3 8 522.05 18.07 3 3 -6 7876.49 64.12 -3 -3 6 7997.64 56.77 3 3 -5 1680.54 25.75 -3 -3 5 1635.35 22.81 3 3 -4 65.72 5.73 -3 -3 4 62.45 4.95 -3 -3 3 1698.57 14.75 3 3 -3 1675.82 15.18 3 3 0 398.35 7.21 -3 -3 0 401.38 8.35 -3 -3 -2 503.81 15.75 3 3 2 501.76 13.82 3 3 3 777.46 19.54 -3 -3 -3 585.81 18.93 -3 -3 -4 4878.79 60.05 3 3 4 4989.56 53.75 -3 3 -5 3873.24 46.99 3 -3 5 3810.41 50.9 3 3 5 3797.72 52.57 -3 3 -6 840.43 24.24 3 3 6 877.39 28.86 -3 -3 -6 804.01 32.71 3 3 7 1240.66 35.52 -3 -3 -7 1274.67 39.84 3 -3 7 1330.22 38.61 -3 3 -7 1254.72 30.51 -3 -3 -8 840.01 35.71 3 3 8 815.66 30.08 -3 3 -8 835.05 27.97 3 -3 8 889.46 37.57 3 -3 9 122.67 23.79 3 3 9 89.63 17.9 -3 3 -9 114.14 18.58 -3 -3 -9 83.24 21.64 3 3 10 186.71 21.7 -3 -3 -10 106.69 25.52 3 -3 10 183.17 27.8 -3 3 -10 176 24.2 3 5 -10 2495.32 49.04 -3 -5 10 2504.01 47.08 -3 -5 9 164.88 15.81 3 5 -9 182.17 15.9 3 5 -8 105.63 13.06 -3 -5 8 72.6 10.5 -3 -5 7 3.75 8.92 3 5 -7 6.91 8.4 3 5 -6 1935.08 26.38 -3 -5 6 1815.51 29.54 -3 -5 5 1728.44 25.68 -3 -5 4 33.55 5.83 -3 -5 3 420.66 8.62 -3 -5 0 457.31 11.31 -3 -5 -1 3118.87 36.31 -3 -5 -2 1198.02 26.99 -3 -5 -3 8154.49 77.81 -3 -5 -4 936.46 31.47 3 -5 5 24.47 9.55 3 5 6 90.95 16.66 -3 -5 -6 77.66 19.19 3 -5 6 52.69 14.17 -3 -5 -7 14.93 19.44 3 5 7 6.11 16.54 3 -5 7 -12.9 14.96 3 -5 8 342.56 28.71 3 -5 9 720.79 37.01 -3 -5 -9 616.3 40.36 -3 5 -10 -40.17 26.35 3 5 10 -44.77 31.4 3 -5 10 -33.21 34.65 -3 -7 9 34.28 14.58 -3 -7 8 -5.34 12.98 -3 -7 7 185.83 14.67 -3 -7 6 -9.65 10.65 -3 -7 5 1583.83 25.18 -3 -7 4 75.47 6.92 -3 -7 -3 2603.99 48.61 -3 -7 -6 922.23 44.41 -3 -7 -7 523.82 39.07 3 -7 7 446.71 26.13 -3 -7 -8 205.09 33.73 3 -7 8 204.65 22.24 -3 -9 7 82.17 14.52 -3 -9 6 888.24 20.95 4 0 -11 -34.52 28.31 4 0 -10 -18.52 20.83 4 0 -9 -36.37 19.94 4 0 -8 2612.09 50.74 4 0 -7 1.13 10.44 4 0 -6 1429.17 32.37 4 0 1 0.16 2.57 -4 0 -2 2403.7 26.43 4 0 2 2511.15 29.32 -4 0 -3 -1.68 3.84 4 0 3 3.45 4.72 4 0 4 147.48 11.13 -4 0 -4 192.64 12.15 -4 0 -5 2.91 7.49 4 0 5 13.58 9.15 -4 0 -6 6809.06 74.68 4 0 6 6977.46 82.82 -4 0 -7 5.79 13.61 4 0 7 -2.65 15.38 -4 0 -8 3357.55 67.84 -4 0 -9 32.61 19.07 4 0 9 13.52 18.78 -4 0 -10 2199.3 59.1 4 0 10 2178.66 60.35 4 2 -11 148.29 23.38 -4 -2 11 240.37 25.19 -4 -2 10 1778.34 40.68 4 2 -10 1380.17 39.82 4 2 -9 239.74 20.82 -4 -2 9 148.59 16.28 -4 -2 8 2062.14 36.73 4 2 -8 1849.2 39.86 -4 -2 7 2058.19 34.26 4 2 -7 2458.69 41.33 -4 -2 6 3022.15 40.02 4 2 -6 3309.97 40.5 4 2 -5 252.16 10.89 4 2 -4 15.97 4.05 4 2 0 87.51 4.3 -4 -2 0 92.81 3.87 4 2 1 3764.48 32.69 -4 -2 -1 3758.87 31.63 -4 -2 -2 2930.02 33.24 4 2 2 2904.59 35.75 -4 2 -4 1136.07 24.39 -4 -2 -4 1143.48 28.19 4 2 4 1125.22 27.6 -4 2 -5 1720.31 31.26 -4 -2 -5 1712.83 38.16 4 -2 5 1437.82 32.38 4 2 5 1470.85 36.22 4 -2 6 4687.75 66.97 -4 -2 -6 4665.74 66.45 -4 2 -6 4651.8 54.38 4 -2 7 1372.04 39.19 -4 -2 -7 1359.01 40.91 4 2 7 1357.14 37.62 -4 2 -7 1306.74 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46.37 17.07 -8 -10 -3 1162.92 42.49 9 1 2 2132.09 38.96 -9 -1 -3 5618.33 59.61 9 1 3 5511.03 69.8 -9 -1 -4 3521.04 48.28 9 1 4 3883.74 60.01 -9 -1 -5 359.53 19.98 9 1 5 360.37 23.95 -9 1 -5 432.57 21.93 9 -1 5 409.3 25.66 -9 1 -6 1755.52 44.11 9 -1 6 1651.99 41.79 -9 -1 -6 1748.35 40.56 9 1 7 1023.83 42.29 -9 1 -7 943.45 34.97 9 -1 7 936.56 39.25 -9 -1 -7 906.47 31.7 -9 1 -8 711.89 32.48 9 -1 8 689.45 40.37 -9 -1 -8 784.86 36.19 9 1 8 757.61 42.2 9 -1 9 1573.06 60.31 -9 1 -9 1428.4 46.71 9 1 9 1561.09 58.22 -9 -1 -9 1467.05 49.1 9 3 -10 109.62 17.65 9 3 -9 221.9 19.27 9 3 -8 4946.49 64.43 9 3 0 1816.58 28.41 -9 -3 -1 575.53 16.7 9 3 1 549.82 18.19 -9 -3 -2 1551.73 28.34 9 3 2 1463.9 30.41 9 3 3 4489.55 60.77 -9 -3 -3 4383.3 49.57 9 3 4 88.07 15.87 -9 -3 -4 92.97 12.62 9 3 5 20.47 15.53 -9 -3 -5 31.9 13.09 -9 -3 -6 2037.12 51.86 9 3 6 2447.5 65.65 -9 -3 -7 174.23 21.24 9 3 7 205.71 23.18 9 -3 8 443.73 33.41 -9 -3 -8 399.46 30.93 9 3 8 459.96 35.81 9 -3 9 256.63 29.71 9 3 9 331.92 36.24 9 5 -9 964.23 25.21 9 5 -8 855.62 21.36 9 5 -7 116.6 9.58 9 5 -6 6.35 8.48 9 5 -5 191.18 6.71 9 5 -2 1213.03 16.51 9 5 -1 2305.45 29.17 -9 -5 0 1852.98 26.24 9 5 0 1926.86 32.1 9 5 1 3679.17 48.49 -9 -5 -1 3653.28 38.11 -9 -5 -2 38.74 9.81 9 5 2 53.14 11.51 -9 -5 -3 583.54 22.46 9 5 3 752.49 27.68 -9 -5 -4 455.52 22.87 9 5 4 406.77 24.31 -9 -5 -5 591.99 27.72 9 5 5 556.44 27.73 -9 -5 -6 1813.67 48.55 9 5 6 1884.21 48.29 -9 -5 -7 -37 24.5 9 5 7 -7.49 22.34 9 7 -8 -0.74 4.48 -9 -7 1 195.16 9.03 9 7 0 -8.16 6.09 -9 -7 0 -6.65 7.28 9 7 1 4242.79 44.87 -9 -7 -1 4190.83 52.07 -9 -7 -3 63.1 14.46 9 7 3 98.52 12.75 9 7 4 -9.04 12.99 -9 -7 -4 2.29 15.11 -9 -7 -5 1150.31 40.22 9 7 5 1109.07 35.9 9 7 6 19.46 17.74 -9 -7 -6 36.37 22.66 -9 -9 1 727.3 12.89 -9 -9 0 402.79 16.66 -9 -9 -1 151.59 15.4 -9 -9 -3 479.9 27.52 -9 -9 -4 -12.18 21.32 10 0 4 7503.97 95.27 10 0 5 -5.58 16.19 -10 0 -5 7.47 12.52 -10 0 -6 520.26 26.45 10 0 6 478.62 30.87 10 0 7 22.81 19.01 -10 0 -7 18.75 15.61 10 0 8 609.15 38.87 -10 0 -8 847.5 35.92 10 2 1 12.55 8.88 10 2 2 5386.47 65.03 -10 -2 -3 5593.65 63.45 10 2 3 5751.49 70.73 -10 -2 -4 872.98 25.71 10 2 4 885.43 31.15 -10 -2 -5 684 25.82 10 2 5 742.7 33.25 10 2 6 2204.37 55.8 -10 -2 -6 2313.65 45.86 10 -2 7 33.59 19.06 10 2 7 43.31 23.72 -10 -2 -7 50.61 17.53 10 2 8 119.8 27.56 10 -2 8 125.96 28.68 -10 -2 -8 113.03 21.62 -10 2 -8 106.59 24.38 10 4 -10 -7.49 12.54 10 4 -9 99.04 11.84 10 4 -8 2993.18 39.67 10 4 -7 329.03 14.68 10 4 -1 4042.62 37.77 10 4 0 805.25 20.25 10 4 1 587.04 20.72 -10 -4 -1 658.04 18.96 -10 -4 -2 979.38 24.12 10 4 2 933.71 27.27 10 4 3 632.54 26.98 -10 -4 -3 672.38 21.93 -10 -4 -4 5.77 11.63 10 4 4 -9.87 17.01 -10 -4 -6 1794.79 45.25 10 4 6 1714.59 47.95 -10 -4 -7 -36.63 20.12 -10 -4 -8 59.17 22.74 10 4 8 47.01 25.1 10 6 -9 225.5 14.02 10 6 -8 167.1 11.37 10 6 -7 1256.75 19.57 10 6 -2 366.64 8.9 10 6 -1 202.06 10.64 -10 -6 0 164.25 10.39 10 6 0 154.49 11.78 10 6 1 2486.32 38.94 -10 -6 -1 2450.17 33.59 -10 -6 -4 118.03 17.66 10 6 4 128.73 18.51 -10 -6 -5 217.81 22.39 10 6 5 290.02 24.94 -10 -6 -6 427.82 28.87 10 6 6 379.93 30.81 -10 -8 0 278.05 11.86 -10 -8 -1 701.43 21.54 -10 -8 -2 206.44 17 -10 -8 -3 35.28 15.99 10 8 3 21.75 12.68 -10 -8 -4 22.96 17.66 10 8 4 30.99 14.98 -10 -8 -5 -27.57 22.61 10 8 5 -30.86 21.39 -10 -10 1 433.36 10.17 11 1 3 500.41 26.76 -11 -1 -4 5617.91 69.87 11 1 4 5612.75 83.39 -11 -1 -5 843.33 31.03 11 1 5 913.79 37.42 11 -1 6 417.28 31.01 11 1 6 608.87 24.23 -11 1 -7 -25.7 18.31 11 1 7 -42.27 27.9 11 -1 7 27.56 22.09 -11 -1 -8 392.09 27.24 11 -1 8 373.45 33.91 -11 1 -8 422.86 30.25 11 3 0 1139.15 26.39 11 3 1 60.39 11.12 -11 -3 -2 4040.94 49.95 11 3 2 3923.18 56.36 -11 -3 -3 360.54 19.08 11 3 3 387.48 22.76 -11 -3 -4 -28.12 14.41 11 3 4 -14.49 16.91 11 3 5 1130.59 40.2 -11 -3 -5 1127.82 32.54 -11 -3 -6 1840.33 43.41 11 3 6 1823.67 55.1 11 3 7 29.65 23.32 -11 -3 -7 86.53 21.42 11 5 -9 14.65 9.32 11 5 -8 878.93 17.88 11 5 -7 2525.34 28.04 11 5 -6 463.98 11.23 11 5 -3 2926.7 21.8 11 5 -2 2823.06 29.61 11 5 -1 130.34 10.14 11 5 0 220.83 14.11 11 5 1 439.19 19.76 -11 -5 -1 489.87 17.8 -11 -5 -2 1257.69 27.32 11 5 2 1096.18 32.21 11 5 3 3.99 16.39 -11 -5 -3 18.32 11.26 11 5 4 104.09 19.22 -11 -5 -4 82.82 16.2 11 5 5 364.5 27.97 -11 -5 -5 319.42 23.4 11 5 6 407.69 30.44 -11 -5 -6 385.96 26.55 -11 -5 -7 384.42 30.12 11 7 -2 10.01 3.08 11 7 -1 38.29 6.03 -11 -7 0 110.81 9.75 11 7 0 102.28 9.19 11 7 1 895.45 22.82 -11 -7 -1 1128.06 23.02 11 7 2 184.82 15.66 -11 -7 -2 231.84 16.64 11 7 3 106.71 16.11 -11 -7 -3 107.91 16.13 11 7 4 1.15 18.08 -11 -7 -4 2.51 17.08 11 7 5 -28.95 19.39 -11 -7 -5 -9.62 17.55 -11 -9 0 24.29 8.13 -11 -9 -1 47.67 12.65 -11 -9 -2 747.91 27.89 11 9 3 27.71 13.74 12 0 5 -19.09 21.06 -12 0 -6 41.98 17.44 12 0 6 66.63 22.79 -12 0 -7 -5.73 19.86 12 0 7 7.79 24.06 12 2 3 54.19 16.02 -12 -2 -4 740.16 28.24 12 2 4 679.25 33.75 -12 -2 -5 1842.82 44.43 12 2 5 1940.49 54.5 12 2 7 7.22 24.21 -12 -2 -7 3.15 18.14 12 4 -1 534.63 15.96 12 4 0 625.99 19.76 12 4 1 238.98 15.79 12 4 2 1862.72 42.25 -12 -4 -2 1969.74 36.93 -12 -4 -3 59.53 14.15 12 4 3 58.29 16.41 12 4 4 502.56 29.89 -12 -4 -4 571.88 24.39 -12 -4 -5 1157.36 34.74 12 4 5 1123.82 44.01 12 4 6 421.48 33.57 -12 -4 -6 462.27 25.84 -12 -4 -7 411.19 29.99 12 6 -8 2.78 7.41 12 6 -7 3322.44 28.14 12 6 -6 219.59 6.61 12 6 -4 94.52 5.8 12 6 -3 1522.38 23.71 12 6 -1 255.07 15.05 12 6 0 -18.2 13.47 -12 -6 -1 548.38 18.59 12 6 1 595.47 24.81 -12 -6 -2 110.93 13 12 6 2 100.87 16.96 12 6 3 752.63 30.75 -12 -6 -3 749.54 25.16 -12 -6 -4 22.17 14.74 12 6 4 5.55 17.78 12 6 5 595.91 35.6 -12 -6 -5 526.18 27.68 12 8 -1 31.77 5.16 -12 -8 0 36.43 8.42 12 8 0 8.3 6.69 12 8 1 0.08 10.01 -12 -8 -1 10.87 10.35 12 8 2 763.3 25.72 -12 -8 -2 860.88 27.4 12 8 3 599.78 27.76 -12 -8 -3 513.63 26.02 13 1 5 809.95 41.84 13 1 6 69.17 23.83 -13 -1 -6 67.26 21.16 13 1 7 91.61 29.32 -13 -1 -7 46.36 21.74 13 3 2 627.07 28.35 13 3 3 26.76 17.68 -13 -3 -4 66.43 17.05 13 3 4 24.35 17.43 13 3 5 1761.47 55.22 -13 -3 -5 1916.83 46.93 13 3 6 44.63 26.01 -13 -3 -6 50.82 17.54 13 3 7 -63.61 39.93 13 5 -2 -9.62 7 13 5 -1 -22.36 10.55 13 5 0 336.66 16.61 -13 -5 -2 656.65 24.14 -13 -5 -3 1655.72 38.04 13 5 3 1659.46 46.03 -13 -5 -4 413.99 23.27 13 5 4 377.95 30.84 -13 -5 -5 838.65 31.17 13 7 -3 1619.4 16.44 13 7 -2 364.8 13.43 13 7 -1 2380.72 35.49 13 7 0 102.69 13.65 -13 -7 -1 23.45 10.73 13 7 1 32.63 15.06 -13 -7 -2 66.49 13.02 13 7 2 31.14 17.75 -13 -7 -3 2749.9 46.52 13 7 3 2676.41 54.31 -13 -7 -4 24.48 16.45 13 7 4 -4.27 23.51 13 9 0 0.83 6.48 14 2 4 -34.91 22.16 14 2 5 1859.3 60.47 14 4 2 317.23 21.47 14 4 3 841.91 35.51 -14 -4 -4 585.31 29.8 14 4 4 126.54 21.58 -14 -4 -5 993.92 36.14 14 6 -4 131.6 6.38 14 6 -3 371.68 12.71 14 6 -2 278.68 13.56 14 6 -1 2482.46 39.62 14 6 0 24.42 12.97 14 6 1 385.21 25.19 14 6 2 85.21 20.38 -14 -6 -2 102.12 15.22 -14 -6 -3 4468.76 64.33 14 6 3 4489.22 74.58 -14 -6 -4 174.56 20.17 14 6 4 167.86 25.48 14 8 -2 335.69 8.55 14 8 -1 942.08 18.7 14 8 0 165.53 13.8 14 8 1 368.84 21.2 15 3 3 111.99 21.13 15 3 4 253.63 28.83 -15 -3 -5 796.17 34.63 15 5 0 106.62 13.34 15 5 1 720.15 27.71 15 5 2 139.79 19.84 15 5 3 1599.33 45.12 -15 -5 -4 932.24 35.17 15 5 4 934.01 42.41 15 7 -3 -8.1 9.62 15 7 -2 1.64 11.52 15 7 -1 2971.26 48.61 15 7 0 35.09 16.01 15 7 1 583.28 28.45 16 4 2 69.79 18.36 16 4 3 113.33 20.35 16 6 -3 21.03 6.26 16 6 -2 246.97 12.91 16 6 -1 2615.68 38.9 16 6 0 161.72 16.33 16 6 1 271.16 20.66 17 5 0 1.45 10.21 17 5 1 24.74 14.01 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 O003 Co01 O003 88.0(4) 3_445 4_646 ? O003 Co01 O004 98.5(3) 4_646 4_646 ? O003 Co01 O004 98.5(3) 3_445 3_445 ? O003 Co01 O004 76.3(2) 4_646 3_445 ? O003 Co01 O004 76.3(3) 3_445 4_646 ? O003 Co01 O006 162.6(2) 3_445 . ? O003 Co01 O006 92.6(3) 4_646 . ? O003 Co01 O006 92.6(3) 3_445 2_656 ? O003 Co01 O006 162.6(2) 4_646 2_656 ? O004 Co01 O004 172.9(4) 3_445 4_646 ? O006 Co01 O004 98.6(3) . 3_445 ? O006 Co01 O004 86.4(3) 2_656 3_445 ? O006 Co01 O004 86.4(3) . 4_646 ? O006 Co01 O004 98.6(3) 2_656 4_646 ? O006 Co01 O006 92.0(5) . 2_656 ? O003 Co02 O004 75.6(3) 6_565 5_766 ? O003 Co02 N007 76.8(3) 6_565 6_565 ? O003 Co02 O008 87.8(3) 6_565 7_656 ? O004 Co02 O003 94.2(3) . 6_565 ? O004 Co02 O004 82.4(3) . 5_766 ? O004 Co02 N007 152.3(3) 5_766 6_565 ? O004 Co02 N007 97.4(3) . 6_565 ? O004 Co02 O008 175.9(3) . 7_656 ? O004 Co02 O008 94.6(3) 5_766 7_656 ? O005 Co02 O003 162.2(3) . 6_565 ? O005 Co02 O004 116.4(3) . 5_766 ? O005 Co02 O004 100.2(3) . . ? O005 Co02 N007 90.9(3) . 6_565 ? O005 Co02 O008 78.5(3) . 7_656 ? O008 Co02 N007 86.6(4) 7_656 6_565 ? Co01 O003 Co02 98.1(3) 3 6_566 ? C009 O003 Co01 135.9(6) . 3 ? C009 O003 Co02 116.4(7) . 6_566 ? Co01 O004 Co02 97.6(2) 3 5_766 ? Co01 O004 H004 122(6) 3 . ? Co02 O004 Co01 120.7(4) . 3 ? Co02 O004 Co02 97.6(3) . 5_766 ? Co02 O004 H004 118(8) 5_766 . ? Co02 O004 H004 100(6) . . ? C009 O005 Co02 135.3(7) . . ? C00F O006 Co01 124.4(7) . . ? C00B N007 Co02 113.3(8) . 6_566 ? C00E N007 Co02 128.1(6) . 6_566 ? C00E N007 C00B 118.3(9) . . ? C00F O008 Co02 130.1(8) . 7_656 ? O003 C009 C00B 118.2(8) . . ? O005 C009 O003 121.9(11) . . ? O005 C009 C00B 119.9(9) . . ? C00C C00A C00F 119.9(8) . . ? C00D C00A C00C 117.5(9) . . ? C00D C00A C00F 122.6(11) . . ? N007 C00B C009 115.0(9) . . ? C00C C00B N007 122.1(11) . . ? C00C C00B C009 122.5(8) . . ? C00A C00C H00C 120.4 . . ? C00B C00C C00A 119.1(8) . . ? C00B C00C H00C 120.4 . . ? C00A C00D H00D 120.4 . . ? C00A C00D C00E 119.2(13) . . ? C00E C00D H00D 120.4 . . ? N007 C00E C00D 123.8(10) . . ? N007 C00E H00E 118.1 . . ? C00D C00E H00E 118.1 . . ? O006 C00F C00A 115.5(9) . . ? O008 C00F O006 128.1(11) . . ? O008 C00F C00A 116.3(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 Co01 O003 2.084(8) 3_445 ? Co01 O003 2.084(8) 4_646 ? Co01 O004 2.099(6) 4_646 ? Co01 O004 2.099(6) 3_445 ? Co01 O006 2.090(9) 2_656 ? Co01 O006 2.090(9) . ? Co02 O003 2.107(7) 6_565 ? Co02 O004 2.109(8) 5_766 ? Co02 O004 2.093(6) . ? Co02 O005 2.080(7) . ? Co02 N007 2.162(10) 6_565 ? Co02 O008 2.132(7) 7_656 ? O003 C009 1.298(13) . ? O004 H004 0.96(2) . ? O005 C009 1.259(11) . ? O006 C00F 1.252(16) . ? N007 C00B 1.379(13) . ? N007 C00E 1.300(18) . ? O008 C00F 1.245(14) . ? C009 C00B 1.452(18) . ? C00A C00C 1.440(17) . ? C00A C00D 1.371(16) . ? C00A C00F 1.477(17) . ? C00B C00C 1.378(16) . ? C00C H00C 0.9300 . ? C00D H00D 0.9300 . ? C00D C00E 1.419(18) . ? C00E H00E 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 O003 C009 O005 35.6(16) 3 . . . ? Co01 O003 C009 C00B -144.1(9) 3 . . . ? Co01 O006 C00F O008 20.2(15) . . . . ? Co01 O006 C00F C00A -155.2(7) . . . . ? Co02 O003 C009 O005 173.3(8) 6_566 . . . ? Co02 O003 C009 C00B -6.4(12) 6_566 . . . ? Co02 O005 C009 O003 -27.9(17) . . . . ? Co02 O005 C009 C00B 151.8(8) . . . . ? Co02 N007 C00B C009 -1.6(12) 6_566 . . . ? Co02 N007 C00B C00C -175.3(9) 6_566 . . . ? Co02 N007 C00E C00D 174.0(9) 6_566 . . . ? Co02 O008 C00F O006 -20.1(17) 7_656 . . . ? Co02 O008 C00F C00A 155.3(8) 7_656 . . . ? O003 C009 C00B N007 5.3(15) . . . . ? O003 C009 C00B C00C 179.0(11) . . . . ? O005 C009 C00B N007 -174.4(10) . . . . ? O005 C009 C00B C00C -0.7(17) . . . . ? N007 C00B C00C C00A 0.7(17) . . . . ? C009 C00B C00C C00A -172.6(11) . . . . ? C00A C00D C00E N007 -0.3(19) . . . . ? C00B N007 C00E C00D 1.8(19) . . . . ? C00C C00A C00D C00E -1.0(16) . . . . ? C00C C00A C00F O006 -172.7(9) . . . . ? C00C C00A C00F O008 11.3(15) . . . . ? C00D C00A C00C C00B 0.8(16) . . . . ? C00D C00A C00F O006 7.1(15) . . . . ? C00D C00A C00F O008 -168.9(10) . . . . ? C00E N007 C00B C009 171.8(11) . . . . ? C00E N007 C00B C00C -2.0(17) . . . . ? C00F C00A C00C C00B -179.5(11) . . . . ? C00F C00A C00D C00E 179.3(12) . . . . ? 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 -0.006 388.8 121.4 ? 2 0.500 0.500 -0.557 388.8 121.4 ?