#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:44:49 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242530 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132585.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_4132585 loop_ _publ_author_name 'Mokhtarzadeh, Charles C.' 'Moore, Curtis E.' 'Rheingold, Arnold L.' 'Figueroa, Joshua S.' _publ_section_title ; A Highly-Reduced Cobalt Terminal Carbyne: Divergent Metal- and \a-Carbon-Centered Reactivity. ; _journal_issue 26 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8100 _journal_page_last 8104 _journal_paper_doi 10.1021/jacs.8b05019 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C51 H75 Co K N O' _chemical_formula_sum 'C51 H75 Co K N O' _chemical_formula_weight 816.15 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2017-01-19 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) ; _cell_angle_alpha 90 _cell_angle_beta 108.693(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1895(6) _cell_length_b 42.067(3) _cell_length_c 10.8206(6) _cell_measurement_reflns_used 1712 _cell_measurement_temperature 100 _cell_measurement_theta_max 21.91 _cell_measurement_theta_min 2.21 _cell_volume 4824.7(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 v2014.11-0 (Bruker, 2014)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker APEX-II CCD' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'Kappa Four-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_unetI/netI 0.1293 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 15464 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 24.406 _diffrn_reflns_theta_max 24.406 _diffrn_reflns_theta_min 1.921 _diffrn_source 'rotating anode' _diffrn_source_type fine-focus _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.476 _exptl_absorpt_correction_T_max 0.6462 _exptl_absorpt_correction_T_min 0.5491 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0712 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.8497. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'dull dark orange' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.124 _exptl_crystal_description plate _exptl_crystal_F_000 1768 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.371 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 519 _refine_ls_number_reflns 7905 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.985 _refine_ls_R_factor_all 0.1360 _refine_ls_R_factor_gt 0.0592 _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^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1083 _refine_ls_wR_factor_ref 0.1321 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4452 _reflns_number_total 7905 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b05019_si_002.cif _cod_data_source_block JFig1122 _cod_database_code 4132585 _publcif_datablock.id {1b72817c-aac0-4034-92e5-39e7569f33dc} _shelx_shelxl_version_number 2014/7 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C10(H10), C18(H18), C13(H13), C24(H24), C34(H34), C29(H29) 2.b Secondary CH2 refined with riding coordinates: C47(H47A,H47B), C49(H49A,H49B) 2.c Aromatic/amide H refined with riding coordinates: C6(H6), C4(H4), C5(H5), C21(H21), C16(H16), C32(H32), C27(H27) 2.d Idealised Me refined as rotating group: C44(H44A,H44B,H44C), C11(H11A,H11B,H11C), C46(H46A,H46B,H46C), C19(H19A,H19B, H19C), C38(H38A,H38B,H38C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C20(H20A, H20B,H20C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C31(H31A,H31B, H31C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C50(H50A, H50B,H50C) ; _shelx_res_file ; jfig1122.res created by SHELXL-2014/7 TITL jfig1122_a.res in P2(1)/c REM Old TITL JFig1122 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.193, Rweak 0.015, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C50 N3 K Co CELL 0.71073 11.1895 42.0672 10.8206 90 108.693 90 ZERR 4 0.0006 0.0027 0.0006 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Co K N O UNIT 204 300 4 4 4 4 L.S. 20 0 0 PLAN -30 TEMP -173.15 FREE K1 C48 FREE Co1 K1 BOND $H list 4 ACTA 52 fmap 2 53 REM REM REM WGHT 0.052200 FVAR 0.32201 CO1 3 0.374912 0.600472 0.369396 11.00000 0.01548 0.02471 = 0.03999 0.00138 0.00758 -0.00117 K1 4 0.642688 0.593997 0.611603 11.00000 0.02529 0.04398 = 0.03857 0.00922 0.00743 0.00045 O1 6 0.622260 0.560224 0.815174 11.00000 0.04776 0.03373 = 0.03531 0.00398 0.01096 0.00096 N1 5 0.602605 0.637830 0.398278 11.00000 0.01330 0.02419 = 0.03293 0.00086 0.00740 0.00066 C45 1 0.244975 0.604524 0.471835 11.00000 0.01273 0.03042 = 0.02617 -0.00866 0.00658 -0.00205 C7 1 0.646702 0.672336 0.233184 11.00000 0.01853 0.01095 = 0.02444 -0.00276 0.00176 0.00077 C41 1 0.201357 0.579078 0.273290 11.00000 0.01862 0.01983 = 0.03461 -0.00531 0.00903 -0.00410 C43 1 0.234342 0.574587 0.411704 11.00000 0.01495 0.02256 = 0.02927 0.00263 0.00303 -0.00036 C8 1 0.521257 0.688624 0.196212 11.00000 0.01661 0.01517 = 0.03007 -0.00098 0.00865 0.00103 C3 1 0.804391 0.635612 0.364954 11.00000 0.01477 0.01699 = 0.02557 -0.00226 -0.00030 0.00067 C9 1 0.495960 0.710749 0.282936 11.00000 0.01158 0.01922 = 0.03334 0.00430 0.00735 -0.00567 C39 1 0.191732 0.612150 0.250164 11.00000 0.01567 0.02949 = 0.03438 0.00197 0.01038 -0.00402 C2 1 0.680982 0.648060 0.326757 11.00000 0.01526 0.01767 = 0.02695 -0.00581 0.00945 -0.00132 C6 1 0.734056 0.681969 0.173401 11.00000 0.02102 0.01719 = 0.03133 0.00316 0.00727 -0.00425 AFIX 43 H6 2 0.711431 0.698333 0.109604 11.00000 -1.20000 AFIX 0 C4 1 0.887103 0.645208 0.299394 11.00000 0.01535 0.01860 = 0.03772 -0.00284 0.00728 -0.00166 AFIX 43 H4 2 0.968147 0.635682 0.320399 11.00000 -1.20000 AFIX 0 C37 1 0.223083 0.628161 0.373815 11.00000 0.01488 0.02412 = 0.04273 -0.00170 0.00973 -0.00211 C10 1 0.591609 0.716856 0.416121 11.00000 0.01968 0.02282 = 0.03031 -0.00670 0.00217 0.00229 AFIX 13 H10 2 0.637847 0.696462 0.445697 11.00000 -1.20000 AFIX 0 C5 1 0.852434 0.668458 0.204060 11.00000 0.02194 0.02064 = 0.03796 0.00207 0.01346 -0.00484 AFIX 43 H5 2 0.909426 0.675046 0.160216 11.00000 -1.20000 AFIX 0 C21 1 0.383477 0.727687 0.241715 11.00000 0.02423 0.01388 = 0.03589 -0.00273 0.01153 -0.00302 AFIX 43 H21 2 0.366506 0.742681 0.299604 11.00000 -1.20000 AFIX 0 C22 1 0.849590 0.613621 0.479252 11.00000 0.01172 0.02674 = 0.02769 0.00175 0.00254 0.00022 C23 1 0.897506 0.626837 0.604269 11.00000 0.01346 0.03388 = 0.02791 0.00386 0.00059 0.00268 C16 1 0.320588 0.701064 0.037292 11.00000 0.01773 0.02417 = 0.02640 -0.00327 -0.00004 -0.00439 AFIX 43 H16 2 0.259773 0.697146 -0.045532 11.00000 -1.20000 AFIX 0 C17 1 0.294748 0.723536 0.118932 11.00000 0.01737 0.01799 = 0.03376 0.00345 0.00793 -0.00160 C00O 1 0.433615 0.684040 0.073580 11.00000 0.01970 0.02142 = 0.02846 0.00029 0.00636 -0.00185 C44 1 0.242044 0.543034 0.479879 11.00000 0.02182 0.03299 = 0.03816 0.00006 0.00394 -0.00241 AFIX 137 H44A 2 0.275822 0.526954 0.434507 11.00000 -1.50000 H44B 2 0.157592 0.536665 0.479205 11.00000 -1.50000 H44C 2 0.297724 0.544973 0.570243 11.00000 -1.50000 AFIX 0 C18 1 0.171926 0.742074 0.079359 11.00000 0.01607 0.01893 = 0.03499 -0.00065 0.00158 -0.00087 AFIX 13 H18 2 0.182595 0.760130 0.142092 11.00000 -1.20000 AFIX 0 C33 1 0.847755 0.580626 0.462535 11.00000 0.01619 0.02586 = 0.03115 0.00576 0.00610 0.00212 C1 1 0.500380 0.623393 0.370959 11.00000 0.02117 0.01863 = 0.03586 0.00433 0.00700 0.00814 C11 1 0.534478 0.726713 0.520287 11.00000 0.02658 0.03991 = 0.03038 -0.00887 -0.00323 -0.00235 AFIX 137 H11A 2 0.492707 0.747363 0.497320 11.00000 -1.50000 H11B 2 0.601322 0.728356 0.604687 11.00000 -1.50000 H11C 2 0.472591 0.710771 0.525978 11.00000 -1.50000 AFIX 0 C32 1 0.900328 0.561469 0.572267 11.00000 0.03011 0.02102 = 0.04499 0.00739 0.01579 0.00412 AFIX 43 H32 2 0.900285 0.539054 0.561565 11.00000 -1.20000 AFIX 0 C13 1 0.456498 0.660570 -0.024731 11.00000 0.02043 0.03173 = 0.02970 -0.00711 0.00170 0.00088 AFIX 13 H13 2 0.545136 0.652754 0.013522 11.00000 -1.20000 AFIX 0 C27 1 0.949311 0.606986 0.710577 11.00000 0.02211 0.04002 = 0.02834 -0.00642 0.00482 0.00221 AFIX 43 H27 2 0.983353 0.616022 0.795085 11.00000 -1.20000 AFIX 0 C28 1 0.952466 0.574187 0.696093 11.00000 0.02441 0.04335 = 0.03082 0.00717 0.00591 0.00565 C24 1 0.898006 0.662664 0.628809 11.00000 0.02503 0.03126 = 0.02971 -0.00558 0.00173 -0.00228 AFIX 13 H24 2 0.853190 0.672991 0.543233 11.00000 -1.20000 AFIX 0 C34 1 0.794109 0.565797 0.328075 11.00000 0.02301 0.01638 = 0.03768 0.00632 0.00708 0.00129 AFIX 13 H34 2 0.748355 0.582889 0.266907 11.00000 -1.20000 AFIX 0 C46 1 0.268974 0.609812 0.615583 11.00000 0.03052 0.04036 = 0.04983 -0.00716 0.01215 -0.00149 AFIX 137 H46A 2 0.333440 0.594852 0.665800 11.00000 -1.50000 H46B 2 0.190665 0.606387 0.635903 11.00000 -1.50000 H46C 2 0.298416 0.631636 0.638481 11.00000 -1.50000 AFIX 0 C19 1 0.062683 0.721728 0.090088 11.00000 0.02123 0.02942 = 0.05348 0.01046 0.01052 0.00340 AFIX 137 H19A 2 0.048998 0.703889 0.028870 11.00000 -1.50000 H19B 2 -0.014021 0.734687 0.069029 11.00000 -1.50000 H19C 2 0.082955 0.713550 0.179252 11.00000 -1.50000 AFIX 0 C38 1 0.227054 0.663402 0.393220 11.00000 0.02205 0.02432 = 0.05820 -0.00683 0.00641 -0.00035 AFIX 137 H38A 2 0.280555 0.668436 0.482177 11.00000 -1.50000 H38B 2 0.141464 0.671347 0.379664 11.00000 -1.50000 H38C 2 0.261746 0.673509 0.330530 11.00000 -1.50000 AFIX 0 C14 1 0.370923 0.631540 -0.043288 11.00000 0.04474 0.02600 = 0.03822 -0.00488 0.01261 0.00239 AFIX 137 H14A 2 0.379682 0.622043 0.041868 11.00000 -1.50000 H14B 2 0.395014 0.615929 -0.098251 11.00000 -1.50000 H14C 2 0.283079 0.637992 -0.085408 11.00000 -1.50000 AFIX 0 C12 1 0.689864 0.741604 0.406438 11.00000 0.02120 0.03799 = 0.04188 -0.01237 0.00038 -0.00365 AFIX 137 H12A 2 0.731912 0.734025 0.345286 11.00000 -1.50000 H12B 2 0.752611 0.744680 0.492669 11.00000 -1.50000 H12C 2 0.647519 0.761835 0.375204 11.00000 -1.50000 AFIX 0 C20 1 0.139307 0.756242 -0.056522 11.00000 0.02985 0.03273 = 0.05517 0.01437 0.01084 0.00987 AFIX 137 H20A 2 0.210565 0.768924 -0.062901 11.00000 -1.50000 H20B 2 0.064717 0.769850 -0.073156 11.00000 -1.50000 H20C 2 0.121590 0.739095 -0.121195 11.00000 -1.50000 AFIX 0 C42 1 0.177649 0.553539 0.171540 11.00000 0.03088 0.03511 = 0.03747 -0.00277 0.00591 -0.00183 AFIX 137 H42A 2 0.210973 0.560272 0.102261 11.00000 -1.50000 H42B 2 0.086696 0.549753 0.134432 11.00000 -1.50000 H42C 2 0.219785 0.533906 0.211444 11.00000 -1.50000 AFIX 0 C40 1 0.147107 0.628034 0.119648 11.00000 0.02390 0.03904 = 0.04635 0.00776 0.01032 0.00361 AFIX 137 H40A 2 0.192537 0.648118 0.123489 11.00000 -1.50000 H40B 2 0.056425 0.632281 0.095888 11.00000 -1.50000 H40C 2 0.163127 0.614107 0.054072 11.00000 -1.50000 AFIX 0 C35 1 0.699024 0.539347 0.324020 11.00000 0.03447 0.03077 = 0.04624 -0.00416 0.01190 -0.00504 AFIX 137 H35A 2 0.741481 0.521984 0.381866 11.00000 -1.50000 H35B 2 0.663903 0.531339 0.234599 11.00000 -1.50000 H35C 2 0.630799 0.547780 0.352997 11.00000 -1.50000 AFIX 0 C29 1 1.018895 0.553542 0.813872 11.00000 0.04042 0.04265 = 0.03874 0.00723 0.01085 0.00781 AFIX 13 H29 2 1.035482 0.567371 0.892762 11.00000 -1.20000 AFIX 0 C15 1 0.447295 0.676108 -0.153715 11.00000 0.04403 0.04637 = 0.04054 -0.01513 0.01596 -0.01789 AFIX 137 H15A 2 0.359925 0.682647 -0.197905 11.00000 -1.50000 H15B 2 0.473594 0.660931 -0.208698 11.00000 -1.50000 H15C 2 0.502411 0.694801 -0.138007 11.00000 -1.50000 AFIX 0 C36 1 0.899663 0.553526 0.278805 11.00000 0.02725 0.05173 = 0.04874 -0.01098 0.01133 -0.00242 AFIX 137 H36A 2 0.955021 0.571211 0.274014 11.00000 -1.50000 H36B 2 0.862685 0.544184 0.191909 11.00000 -1.50000 H36C 2 0.948773 0.537339 0.338991 11.00000 -1.50000 AFIX 0 C48 1 0.567028 0.517545 0.663994 11.00000 0.03754 0.04065 = 0.06318 -0.00464 0.01076 -0.00948 AFIX 137 H48A 2 0.507335 0.530616 0.597288 11.00000 -1.50000 H48B 2 0.539816 0.495288 0.652756 11.00000 -1.50000 H48C 2 0.651214 0.519381 0.655135 11.00000 -1.50000 AFIX 0 C31 1 1.145107 0.542013 0.810446 11.00000 0.04617 0.04612 = 0.04444 0.01417 0.00325 0.02049 AFIX 137 H31A 2 1.133238 0.528818 0.732785 11.00000 -1.50000 H31B 2 1.185889 0.529415 0.888829 11.00000 -1.50000 H31C 2 1.198387 0.560300 0.807493 11.00000 -1.50000 AFIX 0 C47 1 0.571209 0.528856 0.797557 11.00000 0.05175 0.04154 = 0.06249 0.00911 0.01915 -0.00660 AFIX 23 H47A 2 0.485199 0.528942 0.804724 11.00000 -1.20000 H47B 2 0.624721 0.514506 0.865401 11.00000 -1.20000 AFIX 0 C25 1 0.826960 0.671481 0.721760 11.00000 0.05587 0.04171 = 0.06110 -0.01267 0.02545 0.00212 AFIX 137 H25A 2 0.739511 0.664101 0.686320 11.00000 -1.50000 H25B 2 0.827983 0.694622 0.732497 11.00000 -1.50000 H25C 2 0.867414 0.661426 0.806612 11.00000 -1.50000 AFIX 0 C26 1 1.032891 0.675790 0.674958 11.00000 0.03313 0.04317 = 0.07921 -0.01214 0.00727 -0.00558 AFIX 137 H26A 2 1.078602 0.667008 0.761044 11.00000 -1.50000 H26B 2 1.030256 0.699016 0.680631 11.00000 -1.50000 H26C 2 1.076061 0.669740 0.612707 11.00000 -1.50000 AFIX 0 C30 1 0.938613 0.526985 0.830422 11.00000 0.05241 0.05147 = 0.06470 0.02340 -0.01021 -0.01193 AFIX 137 H30A 2 0.861677 0.535518 0.842640 11.00000 -1.50000 H30B 2 0.984928 0.514392 0.906990 11.00000 -1.50000 H30C 2 0.916074 0.513459 0.752597 11.00000 -1.50000 AFIX 0 C49 1 0.644782 0.571773 0.943498 11.00000 0.06931 0.05718 = 0.04023 0.00463 0.01718 0.01606 AFIX 23 H49A 2 0.695457 0.556187 1.007570 11.00000 -1.20000 H49B 2 0.563707 0.574992 0.960300 11.00000 -1.20000 AFIX 0 C50 1 0.715282 0.603011 0.957446 11.00000 0.09366 0.04300 = 0.04698 -0.01584 0.01540 0.00473 AFIX 137 H50A 2 0.665478 0.618129 0.892279 11.00000 -1.50000 H50B 2 0.796803 0.599477 0.944000 11.00000 -1.50000 H50C 2 0.729167 0.611631 1.045080 11.00000 -1.50000 AFIX 0 H 2 0.463790 0.574059 0.397144 11.00000 0.05040 HKLF 4 REM jfig1122_a.res in P2(1)/c REM R1 = 0.0592 for 4452 Fo > 4sig(Fo) and 0.1360 for all 7905 data REM 519 parameters refined using 0 restraints END WGHT 0.0522 0.0000 REM Highest difference peak 0.371, deepest hole -0.345, 1-sigma level 0.064 Q1 1 0.4260 0.6011 0.4851 11.00000 0.05 0.37 Q2 1 0.3985 0.5986 0.2357 11.00000 0.05 0.36 Q3 1 0.5026 0.6016 0.4232 11.00000 0.05 0.34 Q4 1 0.2587 0.6018 0.3219 11.00000 0.05 0.34 Q5 1 0.9288 0.5404 0.9101 11.00000 0.05 0.30 Q6 1 0.1845 0.6200 0.3151 11.00000 0.05 0.29 Q7 1 0.2992 0.6046 0.2446 11.00000 0.05 0.28 Q8 1 0.7674 0.5992 0.6520 11.00000 0.05 0.28 Q9 1 0.6922 0.5954 0.7466 11.00000 0.05 0.26 Q10 1 0.2878 0.6217 0.4219 11.00000 0.05 0.25 Q11 1 0.9668 0.5408 0.7732 11.00000 0.05 0.25 Q12 1 0.2544 0.6399 -0.1098 11.00000 0.05 0.24 Q13 1 0.7364 0.5620 0.9716 11.00000 0.05 0.24 Q14 1 0.1070 0.6005 0.1192 11.00000 0.05 0.24 Q15 1 0.7380 0.6991 0.1672 11.00000 0.05 0.24 Q16 1 0.6971 0.6825 0.2233 11.00000 0.05 0.24 Q17 1 0.2004 0.6181 0.4249 11.00000 0.05 0.23 Q18 1 0.8984 0.5584 0.6561 11.00000 0.05 0.22 Q19 1 0.4983 0.6976 0.2168 11.00000 0.05 0.22 Q20 1 0.3443 0.6038 0.7065 11.00000 0.05 0.22 Q21 1 0.2259 0.5591 0.4408 11.00000 0.05 0.22 Q22 1 0.6087 0.6201 0.3971 11.00000 0.05 0.22 Q23 1 0.4300 0.5806 0.2772 11.00000 0.05 0.22 Q24 1 0.5400 0.5814 0.5564 11.00000 0.05 0.22 Q25 1 0.5390 0.5815 0.6981 11.00000 0.05 0.22 Q26 1 0.7120 0.5805 0.7239 11.00000 0.05 0.21 Q27 1 0.6254 0.6382 0.3354 11.00000 0.05 0.21 Q28 1 0.7839 0.5638 0.3975 11.00000 0.05 0.21 Q29 1 0.4350 0.6222 0.2946 11.00000 0.05 0.21 Q30 1 0.3318 0.6157 0.7306 11.00000 0.05 0.21 ; _shelx_res_checksum 6899 _shelx_hkl_file ; 0 0 3 12.50 5.50 0 0 4 2742.53 48.70 0 0 -4 2606.34 47.60 0 0 5 7.10 8.50 0 0 -5 11.50 8.50 0 0 -6 -1.10 9.30 0 0 6 -7.70 8.80 0 0 7 -2.60 10.60 0 0 -7 5.10 10.70 0 0 8 60.39 15.00 0 0 9 27.50 16.80 0 0 10 13.30 18.70 0 0 11 -8.30 21.10 0 1 2 331.17 11.30 0 1 3 989.30 22.20 0 -1 3 1041.50 22.00 0 1 4 15.70 6.90 0 1 -4 19.90 7.20 0 -1 -4 0.50 7.40 0 -1 4 26.30 6.90 0 1 5 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11.90 18.10 -8 29 2 13.90 17.30 -8 29 2 -8.50 19.40 -8 29 1 13.20 19.60 -8 29 1 69.39 17.90 -8 -29 1 45.70 13.40 -8 29 0 141.19 23.10 -8 -29 0 143.89 17.70 -8 29 -1 44.20 22.20 -8 -29 -1 22.90 17.30 -8 29 -2 12.20 22.30 -8 -29 -2 16.80 19.00 -8 29 -3 -0.90 21.90 -8 -29 -3 -25.20 19.90 -8 30 8 75.19 26.80 -8 30 7 -2.80 23.10 -8 30 6 111.79 23.80 -8 30 6 53.09 21.10 -8 30 5 -0.70 20.60 -8 30 5 -31.50 17.90 -8 30 4 194.38 23.10 -8 30 4 146.39 22.90 -8 30 3 5.20 18.00 -8 30 3 -12.70 18.80 -8 30 2 38.30 20.50 -8 30 2 13.30 17.70 -8 30 1 -10.60 19.50 -8 30 1 4.80 18.50 -8 -30 1 41.20 16.80 -8 30 0 213.68 25.40 -8 -30 0 253.37 20.80 -8 30 -1 138.49 25.10 -8 -30 -1 148.99 20.60 -8 30 -2 50.39 22.60 -8 -30 -2 33.20 20.50 -8 30 -3 48.50 24.40 -8 -30 -3 29.60 21.80 -8 31 8 -7.70 24.80 -8 31 7 0.60 23.20 -8 31 6 27.60 22.10 -8 31 6 -11.80 20.30 -8 31 5 124.99 22.30 -8 31 5 132.29 23.80 -8 31 4 13.90 19.50 -8 31 4 36.70 20.30 -8 31 3 52.09 21.00 -8 31 3 26.00 18.90 -8 31 2 34.60 18.50 -8 31 2 56.59 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-13.00 26.60 -11 12 8 18.80 26.80 -11 12 7 2.20 23.50 -11 12 6 14.00 23.30 -11 12 6 2.30 17.20 -11 -12 6 17.40 21.00 -11 12 5 48.80 18.60 -11 12 5 56.39 24.00 -11 -12 5 64.39 21.40 -11 12 4 1.10 17.80 -11 12 4 8.40 22.00 -11 12 3 48.10 22.60 -11 12 3 19.20 17.50 -11 12 2 -16.10 16.60 -11 -12 2 14.00 15.00 -11 12 1 409.96 30.10 -11 -12 1 422.16 23.00 -11 12 0 97.39 21.40 -11 -12 0 113.49 18.20 -11 12 -1 -3.70 19.60 -11 -12 -1 -14.40 17.30 -11 12 -2 -8.00 20.30 -11 -12 -2 7.10 19.70 -11 13 8 72.69 27.10 -11 13 7 56.19 25.40 -11 13 6 23.60 17.00 -11 13 6 17.70 24.90 -11 -13 6 13.40 19.80 -11 13 5 -20.20 17.40 -11 13 5 21.00 24.20 -11 13 4 265.27 29.20 -11 13 4 227.28 22.40 -11 13 3 29.00 23.00 -11 13 3 71.89 19.00 -11 13 2 20.70 18.20 -11 13 1 36.50 19.50 -11 -13 1 46.50 14.20 -11 13 0 283.07 25.50 -11 -13 0 356.56 25.40 -11 13 -1 -3.30 20.70 -11 -13 -1 37.60 18.80 -11 13 -2 37.90 22.60 -11 -13 -2 92.79 22.30 -11 14 8 52.09 26.30 -11 14 7 27.50 24.90 -11 14 6 90.79 26.00 -11 14 6 20.40 18.00 -11 14 5 42.60 19.00 -11 14 5 59.09 24.30 -11 14 4 92.89 25.00 -11 14 4 114.29 20.20 -11 14 3 9.30 22.20 -11 14 3 4.70 17.60 -11 14 2 94.69 19.50 -11 14 1 36.50 19.60 -11 -14 1 21.80 14.00 -11 14 0 157.28 23.40 -11 -14 0 199.38 19.90 -11 14 -1 -22.80 20.40 -11 -14 -1 16.80 18.10 -11 15 8 35.50 26.90 -11 15 7 107.09 28.60 -11 15 6 36.10 24.60 -11 15 6 -20.10 17.70 -11 15 5 16.90 23.20 -11 15 5 -25.50 17.80 -11 15 4 4.80 17.80 -11 15 4 -15.50 22.80 -11 15 3 230.58 22.60 -11 15 3 237.28 28.40 -11 15 2 -19.40 17.50 -11 15 1 10.00 18.60 -11 -15 1 -0.90 13.20 -11 15 0 56.29 21.30 -11 -15 0 54.19 17.10 -11 15 -1 212.38 26.50 -11 -15 -1 209.88 22.90 -11 16 8 73.99 29.70 -11 16 7 21.30 26.80 -11 16 6 11.00 18.10 -11 16 6 52.39 26.50 -11 16 5 34.70 25.50 -11 16 5 77.19 19.80 -11 16 4 65.59 19.30 -11 16 4 45.10 23.20 -11 16 3 20.90 18.10 -11 16 3 7.80 23.00 -11 16 2 13.40 18.20 -11 16 1 54.19 20.20 -11 -16 1 119.59 15.70 -11 16 0 66.49 21.60 -11 -16 0 31.90 16.00 -11 16 -1 39.50 22.30 -11 -16 -1 31.40 18.90 -11 17 8 76.39 29.10 -11 17 7 23.20 26.40 -11 17 6 71.89 27.00 -11 17 6 94.99 20.30 -11 17 5 -6.10 18.90 -11 17 5 64.19 25.30 -11 17 4 159.18 22.20 -11 17 4 182.08 27.30 -11 17 3 38.80 19.30 -11 17 3 36.00 23.60 -11 17 2 -64.29 21.00 -11 17 2 20.30 18.80 -11 17 1 53.89 21.00 -11 -17 1 84.59 15.40 -11 17 0 123.49 23.50 -11 -17 0 118.39 18.30 -11 17 -1 19.10 21.50 -11 -17 -1 10.50 18.60 -11 18 8 13.80 27.60 -11 18 7 -2.20 26.30 -11 18 7 -22.40 18.50 -11 18 6 88.49 20.40 -11 18 6 135.29 28.80 -11 18 5 197.18 28.90 -11 18 5 195.58 23.10 -11 18 4 31.70 20.10 -11 18 4 33.80 23.60 -11 18 3 24.40 23.50 -11 18 3 -3.40 18.60 -11 18 2 30.40 19.40 -11 18 2 -21.80 22.20 -11 18 1 -7.60 20.10 -11 -18 1 19.40 14.50 -11 18 0 29.60 21.90 -11 -18 0 43.00 16.80 -11 18 -1 12.50 21.80 -11 -18 -1 -1.90 17.80 -11 19 7 71.19 27.60 -11 19 7 53.99 21.00 -11 19 6 28.40 19.50 -11 19 6 13.80 25.30 -11 19 5 -1.70 19.50 -11 19 5 23.00 24.70 -11 19 4 75.79 25.50 -11 19 4 38.60 20.50 -11 19 3 155.98 27.40 -11 19 3 163.88 22.40 -11 19 2 16.20 19.20 -11 19 2 -5.00 22.50 -11 19 1 7.10 19.80 -11 19 0 -6.00 20.50 -11 -19 0 2.10 16.00 -11 20 7 3.90 26.80 -11 20 7 -15.20 19.50 -11 20 6 61.09 20.80 -11 20 6 67.99 27.20 -11 20 5 4.40 19.20 -11 20 5 3.50 24.00 -11 20 4 117.39 22.50 -11 20 4 101.39 26.30 -11 20 3 8.30 23.50 -11 20 3 7.20 19.40 -11 20 2 18.10 19.50 -11 20 2 0.90 22.70 -11 20 1 -22.90 19.90 -11 20 0 90.09 23.60 -11 -20 0 58.49 16.80 -11 21 7 3.90 26.60 -11 21 7 -9.00 20.20 -11 21 6 0.50 25.40 -11 21 6 10.10 19.60 -11 21 5 27.80 24.60 -11 21 5 4.90 20.00 -11 21 4 75.59 25.40 -11 21 4 35.30 21.00 -11 21 3 21.50 20.40 -11 21 3 16.30 23.60 -11 21 2 11.80 23.40 -11 21 2 29.70 20.60 -11 21 1 107.79 22.90 -11 21 0 -16.90 21.40 -11 -21 0 3.70 16.30 -11 22 6 13.20 25.90 -11 22 6 18.80 20.10 -11 22 5 100.99 27.20 -11 22 5 84.79 21.90 -11 22 4 56.29 24.40 -11 22 4 17.30 20.40 -11 22 3 -16.60 23.30 -11 22 3 41.80 20.90 -11 22 2 -44.40 21.60 -11 22 2 0.90 20.30 -11 22 1 149.19 24.40 -11 22 0 81.89 24.50 -11 -22 0 102.69 18.20 -11 23 6 47.80 26.40 -11 23 6 5.50 20.70 -11 23 5 43.50 25.70 -11 23 5 4.60 19.70 -11 23 4 119.89 23.40 -11 23 4 196.58 28.40 -11 23 3 20.00 21.40 -11 23 3 44.90 24.60 -11 23 2 0.20 22.90 -11 23 2 56.49 22.30 -11 23 1 13.20 21.00 -11 24 5 68.19 21.80 -11 24 5 53.49 25.70 -11 24 4 63.69 25.10 -11 24 4 27.40 21.40 -11 24 3 -3.70 24.00 -11 24 3 20.20 21.90 -11 24 2 -49.99 22.10 -11 24 2 18.60 21.50 -11 24 1 23.80 21.90 -11 25 5 43.80 21.10 -11 25 5 32.00 25.20 -11 25 4 43.50 25.00 -11 25 4 -8.10 21.20 -11 25 3 49.80 22.90 -11 25 3 31.90 24.90 -11 25 2 37.50 21.80 -11 25 2 10.20 23.90 -11 26 4 110.09 24.30 -11 26 4 111.79 26.70 -11 26 3 43.00 23.30 -11 26 3 -28.20 23.60 -12 0 8 104.39 27.30 -12 0 7 1.10 24.10 -12 0 6 36.50 23.50 -12 0 5 -7.40 22.30 -12 0 4 17.00 22.30 -12 0 3 19.00 15.50 -12 0 2 13.70 16.10 -12 0 1 0.60 16.90 -12 0 0 166.38 22.00 -12 1 8 89.79 27.50 -12 -1 8 107.99 27.40 -12 1 7 29.90 24.50 -12 -1 7 39.30 24.00 -12 1 6 70.89 24.80 -12 -1 6 52.89 23.50 -12 1 5 21.00 23.30 -12 -1 5 41.90 23.70 -12 1 4 -3.40 21.70 -12 1 4 20.90 16.50 -12 -1 4 -20.80 21.50 -12 1 3 62.29 17.10 -12 -1 3 63.89 16.40 -12 1 2 47.00 16.80 -12 -1 2 32.10 16.50 -12 1 1 14.40 17.50 -12 -1 1 19.00 16.80 -12 1 0 -6.60 18.00 -12 -1 0 23.20 18.30 -12 2 8 4.60 24.80 -12 -2 8 3.60 24.20 -12 2 7 96.79 26.50 -12 -2 7 150.08 26.00 -12 2 6 13.90 22.90 -12 -2 6 -8.10 21.90 -12 2 5 304.57 30.40 -12 -2 5 248.58 29.20 -12 2 4 58.49 16.20 -12 2 4 37.90 22.80 -12 2 3 31.40 16.50 -12 -2 3 45.00 15.70 -12 2 2 30.70 16.80 -12 -2 2 21.40 16.10 -12 2 1 49.00 18.60 -12 -2 1 55.89 17.50 -12 2 0 2.70 18.40 -12 -2 0 14.80 18.20 -12 3 8 31.50 26.70 -12 -3 8 28.70 24.50 -12 3 7 -1.10 24.40 -12 -3 7 42.30 23.50 -12 3 6 225.98 28.70 -12 -3 6 196.38 26.80 -12 3 5 -22.70 22.80 -12 -3 5 -3.80 21.90 -12 3 4 259.57 20.40 -12 3 4 269.37 29.40 -12 3 3 16.60 16.90 -12 -3 3 23.40 14.80 -12 3 2 209.88 21.00 -12 -3 2 179.48 18.70 -12 3 1 -8.00 17.10 -12 -3 1 8.50 16.10 -12 3 0 6.60 18.30 -12 -3 0 16.40 17.10 -12 4 8 68.69 27.90 -12 -4 8 48.70 25.30 -12 4 7 11.00 24.50 -12 -4 7 15.40 22.70 -12 4 6 6.40 23.20 -12 -4 6 37.00 22.60 -12 4 5 103.69 26.50 -12 -4 5 73.59 23.30 -12 4 4 22.90 22.70 -12 4 4 29.10 16.20 -12 4 3 -8.30 16.60 -12 -4 3 20.10 16.90 -12 4 2 9.60 17.10 -12 -4 2 1.00 14.50 -12 4 1 79.09 19.30 -12 -4 1 70.59 17.90 -12 4 0 85.99 20.40 -12 -4 0 112.89 20.10 -12 5 8 32.60 26.80 -12 -5 8 -28.40 23.00 -12 5 7 25.60 24.70 -12 -5 7 35.80 23.00 -12 5 6 24.20 23.60 -12 -5 6 25.60 22.70 -12 5 5 28.30 23.90 -12 5 5 -1.70 21.50 -12 -5 5 -2.60 21.90 -12 5 4 26.90 16.50 -12 5 4 -7.80 22.60 -12 5 3 88.79 18.70 -12 5 2 3.10 17.20 -12 -5 2 -19.30 14.20 -12 5 1 96.09 19.60 -12 -5 1 63.09 17.40 -12 5 0 -1.90 19.30 -12 -5 0 1.80 16.80 -12 6 8 25.10 26.50 -12 -6 8 -16.70 23.10 -12 6 7 27.60 25.50 -12 -6 7 -1.00 22.20 -12 6 6 -31.50 22.90 -12 -6 6 -3.30 21.80 -12 6 5 64.69 24.80 -12 6 5 81.29 18.40 -12 -6 5 43.60 23.20 -12 6 4 46.30 24.60 -12 6 4 44.30 17.30 -12 6 3 13.00 17.20 -12 6 2 23.40 17.70 -12 -6 2 -0.30 14.90 -12 6 1 70.59 19.50 -12 -6 1 11.20 16.50 -12 6 0 83.89 21.30 -12 -6 0 65.99 18.80 -12 7 7 -3.00 24.20 -12 -7 7 -8.40 21.60 -12 7 6 37.30 25.20 -12 -7 6 67.99 23.30 -12 7 5 -23.10 16.60 -12 7 5 29.40 25.30 -12 -7 5 -19.50 21.10 -12 7 4 66.59 18.30 -12 7 4 17.20 23.70 -12 7 3 -15.80 16.80 -12 7 2 69.29 19.00 -12 -7 2 57.19 15.90 -12 7 1 22.20 18.30 -12 -7 1 15.50 15.70 -12 7 0 17.20 19.80 -12 -7 0 -9.40 16.70 -12 8 7 67.09 26.20 -12 -8 7 -5.80 21.30 -12 8 6 -0.80 24.30 -12 -8 6 -19.80 23.00 -12 8 5 167.98 20.20 -12 8 5 163.38 28.20 -12 -8 5 130.99 25.90 -12 8 4 16.50 23.60 -12 8 4 37.90 17.40 -12 8 3 17.40 17.40 -12 8 2 2.70 17.60 -12 -8 2 4.90 14.30 -12 8 1 4.00 18.40 -12 -8 1 11.90 15.90 -12 8 0 30.00 20.40 -12 -8 0 38.40 17.40 -12 9 7 2.50 26.30 -12 -9 7 38.10 23.20 -12 9 6 76.09 27.90 -12 9 6 67.19 24.60 -12 -9 6 74.19 24.80 -12 9 5 41.10 25.30 -12 9 5 51.39 18.60 -12 9 4 45.70 25.40 -12 9 4 66.29 18.50 -12 9 3 13.70 17.70 -12 9 3 -44.90 22.40 -12 9 2 28.10 18.60 -12 -9 2 50.49 17.30 -12 9 1 -5.00 18.30 -12 -9 1 40.20 16.60 -12 9 0 -4.50 20.20 -12 -9 0 -2.00 16.30 -12 10 7 1.50 26.00 -12 -10 7 1.80 23.10 -12 10 6 -15.00 24.20 -12 10 6 48.90 18.10 -12 -10 6 -7.80 21.70 -12 10 5 5.00 18.10 -12 10 5 -4.80 24.50 -12 10 4 116.09 27.90 -12 10 4 149.79 21.00 -12 10 3 -24.00 24.50 -12 10 3 -19.80 17.40 -12 10 2 41.30 19.30 -12 10 1 17.50 19.70 -12 -10 1 13.60 15.50 -12 10 0 18.60 20.80 -12 -10 0 34.70 17.00 -12 11 7 31.00 28.50 -12 -11 7 -10.80 21.50 -12 11 6 15.10 25.60 -12 11 6 15.30 18.00 -12 -11 6 34.70 23.30 -12 11 5 -21.90 24.20 -12 11 5 52.99 19.60 -12 11 4 37.30 26.10 -12 11 4 34.20 18.80 -12 11 3 52.69 19.30 -12 11 3 4.20 24.20 -12 11 2 25.30 19.40 -12 11 1 128.19 22.00 -12 -11 1 96.29 17.20 -12 11 0 -27.80 19.30 -12 -11 0 -4.00 15.90 -12 12 7 48.10 27.00 -12 12 6 -22.50 17.60 -12 12 6 -9.20 24.60 -12 -12 6 -25.20 21.30 -12 12 5 106.99 29.20 -12 12 5 180.88 22.30 -12 12 4 13.20 24.90 -12 12 4 7.40 18.70 -12 12 3 -9.60 24.30 -12 12 3 -1.80 18.50 -12 12 2 -10.50 18.20 -12 12 1 45.30 21.20 -12 -12 1 53.79 16.40 -12 13 7 12.10 26.30 -12 13 6 66.79 29.60 -12 13 6 52.19 19.50 -12 13 5 41.50 25.70 -12 13 5 -6.90 18.80 -12 13 4 18.60 25.80 -12 13 4 -24.30 18.20 -12 13 3 29.30 19.90 -12 13 3 25.20 25.20 -12 13 2 102.29 21.60 -12 13 1 10.40 20.20 -12 -13 1 12.00 15.10 -12 14 6 45.60 27.00 -12 14 6 54.39 19.50 -12 14 5 100.79 27.20 -12 14 5 105.99 21.20 -12 14 4 177.38 23.00 -12 14 4 236.68 31.00 -12 14 3 22.80 19.20 -12 14 3 -5.50 24.70 -12 14 2 -22.60 18.40 -12 14 1 85.99 22.50 -12 -14 1 44.20 16.00 -12 15 6 -1.90 25.80 -12 15 6 20.40 19.80 -12 15 5 199.88 24.20 -12 15 5 191.68 30.60 -12 15 4 -1.10 26.60 -12 15 4 32.10 20.20 -12 15 3 44.20 24.60 -12 15 3 41.50 20.40 -12 15 2 51.69 20.60 -12 15 1 79.89 21.80 -12 -15 1 64.89 21.90 -12 16 6 24.80 27.10 -12 16 6 44.20 19.90 -12 16 5 -15.90 20.00 -12 16 5 23.80 26.60 -12 16 4 35.40 20.50 -12 16 4 26.00 25.90 -12 16 3 -16.00 24.10 -12 16 3 24.90 20.00 -12 16 2 25.40 20.30 -12 17 5 38.20 21.60 -12 17 5 62.49 27.10 -12 17 4 7.10 20.20 -12 17 4 51.29 26.60 -12 17 3 -21.90 25.10 -12 17 3 5.00 19.10 -12 17 2 28.50 20.50 -12 18 5 199.58 31.70 -12 18 5 124.29 23.60 -12 18 4 -12.40 26.00 -12 18 4 22.80 20.80 -12 18 3 2.70 25.90 -12 18 3 36.60 20.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 74618 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 Co1 Co 0.37491(5) 0.60047(2) 0.36940(6) 0.02704(18) Uani 1 1 d . K1 K 0.64269(8) 0.59400(2) 0.61160(10) 0.0366(3) Uani 1 1 d . O1 O 0.6223(3) 0.56022(7) 0.8152(3) 0.0395(8) Uani 1 1 d . N1 N 0.6026(3) 0.63783(7) 0.3983(3) 0.0235(8) Uani 1 1 d . C45 C 0.2450(3) 0.60452(10) 0.4718(4) 0.0230(10) Uani 1 1 d . C7 C 0.6467(3) 0.67234(8) 0.2332(4) 0.0192(9) Uani 1 1 d . C41 C 0.2014(3) 0.57908(9) 0.2733(4) 0.0242(10) Uani 1 1 d . C43 C 0.2343(3) 0.57459(9) 0.4117(4) 0.0232(10) Uani 1 1 d . C8 C 0.5213(3) 0.68862(9) 0.1962(4) 0.0203(10) Uani 1 1 d . C3 C 0.8044(3) 0.63561(9) 0.3650(4) 0.0207(10) Uani 1 1 d . C9 C 0.4960(3) 0.71075(9) 0.2829(4) 0.0213(10) Uani 1 1 d . C39 C 0.1917(3) 0.61215(10) 0.2502(4) 0.0260(10) Uani 1 1 d . C2 C 0.6810(3) 0.64806(9) 0.3268(4) 0.0193(9) Uani 1 1 d . C6 C 0.7341(3) 0.68197(9) 0.1734(4) 0.0234(10) Uani 1 1 d . H6 H 0.7114 0.6983 0.1096 0.028 Uiso 1 1 calc R C4 C 0.8871(3) 0.64521(9) 0.2994(4) 0.0242(10) Uani 1 1 d . H4 H 0.9681 0.6357 0.3204 0.029 Uiso 1 1 calc R C37 C 0.2231(3) 0.62816(9) 0.3738(4) 0.0271(11) Uani 1 1 d . C10 C 0.5916(3) 0.71686(9) 0.4161(4) 0.0257(10) Uani 1 1 d . H10 H 0.6378 0.6965 0.4457 0.031 Uiso 1 1 calc R C5 C 0.8524(4) 0.66846(9) 0.2041(4) 0.0259(10) Uani 1 1 d . H5 H 0.9094 0.6750 0.1602 0.031 Uiso 1 1 calc R C21 C 0.3835(3) 0.72769(9) 0.2417(4) 0.0242(10) Uani 1 1 d . H21 H 0.3665 0.7427 0.2996 0.029 Uiso 1 1 calc R C22 C 0.8496(3) 0.61362(9) 0.4793(4) 0.0229(10) Uani 1 1 d . C23 C 0.8975(3) 0.62684(10) 0.6043(4) 0.0265(10) Uani 1 1 d . C16 C 0.3206(3) 0.70106(9) 0.0373(4) 0.0245(10) Uani 1 1 d . H16 H 0.2598 0.6971 -0.0455 0.029 Uiso 1 1 calc R C17 C 0.2947(3) 0.72354(9) 0.1189(4) 0.0231(10) Uani 1 1 d . C00O C 0.4336(4) 0.68404(9) 0.0736(4) 0.0235(10) Uani 1 1 d . C44 C 0.2420(4) 0.54303(9) 0.4799(4) 0.0323(11) Uani 1 1 d . H44A H 0.2758 0.5270 0.4345 0.049 Uiso 1 1 calc GR H44B H 0.1576 0.5367 0.4792 0.049 Uiso 1 1 calc GR H44C H 0.2977 0.5450 0.5702 0.049 Uiso 1 1 calc GR C18 C 0.1719(3) 0.74207(9) 0.0794(4) 0.0249(10) Uani 1 1 d . H18 H 0.1826 0.7601 0.1421 0.030 Uiso 1 1 calc R C33 C 0.8478(3) 0.58063(9) 0.4625(4) 0.0248(10) Uani 1 1 d . C1 C 0.5004(4) 0.62339(9) 0.3710(4) 0.0257(10) Uani 1 1 d . C11 C 0.5345(4) 0.72671(10) 0.5203(4) 0.0352(12) Uani 1 1 d . H11A H 0.4927 0.7474 0.4973 0.053 Uiso 1 1 calc GR H11B H 0.6013 0.7284 0.6047 0.053 Uiso 1 1 calc GR H11C H 0.4726 0.7108 0.5260 0.053 Uiso 1 1 calc GR C32 C 0.9003(4) 0.56147(10) 0.5723(4) 0.0311(11) Uani 1 1 d . H32 H 0.9003 0.5391 0.5616 0.037 Uiso 1 1 calc R C13 C 0.4565(4) 0.66057(9) -0.0247(4) 0.0288(11) Uani 1 1 d . H13 H 0.5451 0.6528 0.0135 0.035 Uiso 1 1 calc R C27 C 0.9493(4) 0.60699(10) 0.7106(4) 0.0309(11) Uani 1 1 d . H27 H 0.9834 0.6160 0.7951 0.037 Uiso 1 1 calc R C28 C 0.9525(4) 0.57419(11) 0.6961(4) 0.0336(11) Uani 1 1 d . C24 C 0.8980(4) 0.66266(9) 0.6288(4) 0.0303(11) Uani 1 1 d . H24 H 0.8532 0.6730 0.5432 0.036 Uiso 1 1 calc R C34 C 0.7941(4) 0.56580(9) 0.3281(4) 0.0263(10) Uani 1 1 d . H34 H 0.7484 0.5829 0.2669 0.032 Uiso 1 1 calc R C46 C 0.2690(4) 0.60981(10) 0.6156(4) 0.0404(12) Uani 1 1 d . H46A H 0.3334 0.5949 0.6658 0.061 Uiso 1 1 calc GR H46B H 0.1907 0.6064 0.6359 0.061 Uiso 1 1 calc GR H46C H 0.2984 0.6316 0.6385 0.061 Uiso 1 1 calc GR C19 C 0.0627(4) 0.72173(10) 0.0901(5) 0.0351(12) Uani 1 1 d . H19A H 0.0490 0.7039 0.0289 0.053 Uiso 1 1 calc GR H19B H -0.0140 0.7347 0.0690 0.053 Uiso 1 1 calc GR H19C H 0.0830 0.7135 0.1793 0.053 Uiso 1 1 calc GR C38 C 0.2271(4) 0.66340(9) 0.3932(5) 0.0364(12) Uani 1 1 d . H38A H 0.2806 0.6684 0.4822 0.055 Uiso 1 1 calc GR H38B H 0.1415 0.6713 0.3797 0.055 Uiso 1 1 calc GR H38C H 0.2617 0.6735 0.3305 0.055 Uiso 1 1 calc GR C14 C 0.3709(4) 0.63154(9) -0.0433(4) 0.0365(12) Uani 1 1 d . H14A H 0.3797 0.6220 0.0419 0.055 Uiso 1 1 calc GR H14B H 0.3950 0.6159 -0.0983 0.055 Uiso 1 1 calc GR H14C H 0.2831 0.6380 -0.0854 0.055 Uiso 1 1 calc GR C12 C 0.6899(4) 0.74160(10) 0.4064(4) 0.0360(12) Uani 1 1 d . H12A H 0.7319 0.7340 0.3453 0.054 Uiso 1 1 calc GR H12B H 0.7526 0.7447 0.4927 0.054 Uiso 1 1 calc GR H12C H 0.6475 0.7618 0.3752 0.054 Uiso 1 1 calc GR C20 C 0.1393(4) 0.75624(10) -0.0565(4) 0.0399(12) Uani 1 1 d . H20A H 0.2106 0.7689 -0.0629 0.060 Uiso 1 1 calc GR H20B H 0.0647 0.7698 -0.0732 0.060 Uiso 1 1 calc GR H20C H 0.1216 0.7391 -0.1212 0.060 Uiso 1 1 calc GR C42 C 0.1776(4) 0.55354(10) 0.1715(4) 0.0357(12) Uani 1 1 d . H42A H 0.2110 0.5603 0.1023 0.054 Uiso 1 1 calc GR H42B H 0.0867 0.5498 0.1344 0.054 Uiso 1 1 calc GR H42C H 0.2198 0.5339 0.2114 0.054 Uiso 1 1 calc GR C40 C 0.1471(4) 0.62803(10) 0.1196(4) 0.0367(12) Uani 1 1 d . H40A H 0.1925 0.6481 0.1235 0.055 Uiso 1 1 calc GR H40B H 0.0564 0.6323 0.0959 0.055 Uiso 1 1 calc GR H40C H 0.1631 0.6141 0.0541 0.055 Uiso 1 1 calc GR C35 C 0.6990(4) 0.53935(10) 0.3240(4) 0.0374(12) Uani 1 1 d . H35A H 0.7415 0.5220 0.3819 0.056 Uiso 1 1 calc GR H35B H 0.6639 0.5313 0.2346 0.056 Uiso 1 1 calc GR H35C H 0.6308 0.5478 0.3530 0.056 Uiso 1 1 calc GR C29 C 1.0189(4) 0.55354(11) 0.8139(5) 0.0410(12) Uani 1 1 d . H29 H 1.0355 0.5674 0.8928 0.049 Uiso 1 1 calc R C15 C 0.4473(4) 0.67611(11) -0.1537(4) 0.0431(13) Uani 1 1 d . H15A H 0.3599 0.6826 -0.1979 0.065 Uiso 1 1 calc GR H15B H 0.4736 0.6609 -0.2087 0.065 Uiso 1 1 calc GR H15C H 0.5024 0.6948 -0.1380 0.065 Uiso 1 1 calc GR C36 C 0.8997(4) 0.55353(11) 0.2788(5) 0.0428(13) Uani 1 1 d . H36A H 0.9550 0.5712 0.2740 0.064 Uiso 1 1 calc GR H36B H 0.8627 0.5442 0.1919 0.064 Uiso 1 1 calc GR H36C H 0.9488 0.5373 0.3390 0.064 Uiso 1 1 calc GR C48 C 0.5670(4) 0.51755(11) 0.6640(5) 0.0484(14) Uani 1 1 d . H48A H 0.5073 0.5306 0.5973 0.073 Uiso 1 1 calc GR H48B H 0.5398 0.4953 0.6528 0.073 Uiso 1 1 calc GR H48C H 0.6512 0.5194 0.6551 0.073 Uiso 1 1 calc GR C31 C 1.1451(4) 0.54201(11) 0.8104(5) 0.0483(14) Uani 1 1 d . H31A H 1.1332 0.5288 0.7328 0.072 Uiso 1 1 calc GR H31B H 1.1859 0.5294 0.8888 0.072 Uiso 1 1 calc GR H31C H 1.1984 0.5603 0.8075 0.072 Uiso 1 1 calc GR C47 C 0.5712(5) 0.52886(11) 0.7976(5) 0.0517(14) Uani 1 1 d . H47A H 0.4852 0.5289 0.8047 0.062 Uiso 1 1 calc R H47B H 0.6247 0.5145 0.8654 0.062 Uiso 1 1 calc R C25 C 0.8270(5) 0.67148(11) 0.7218(5) 0.0513(14) Uani 1 1 d . H25A H 0.7395 0.6641 0.6863 0.077 Uiso 1 1 calc GR H25B H 0.8280 0.6946 0.7325 0.077 Uiso 1 1 calc GR H25C H 0.8674 0.6614 0.8066 0.077 Uiso 1 1 calc GR C26 C 1.0329(4) 0.67579(11) 0.6750(5) 0.0544(15) Uani 1 1 d . H26A H 1.0786 0.6670 0.7610 0.082 Uiso 1 1 calc GR H26B H 1.0303 0.6990 0.6806 0.082 Uiso 1 1 calc GR H26C H 1.0761 0.6697 0.6127 0.082 Uiso 1 1 calc GR C30 C 0.9386(5) 0.52698(12) 0.8304(5) 0.0631(16) Uani 1 1 d . H30A H 0.8617 0.5355 0.8426 0.095 Uiso 1 1 calc GR H30B H 0.9849 0.5144 0.9070 0.095 Uiso 1 1 calc GR H30C H 0.9161 0.5135 0.7526 0.095 Uiso 1 1 calc GR C49 C 0.6448(5) 0.57177(12) 0.9435(5) 0.0557(15) Uani 1 1 d . H49A H 0.6955 0.5562 1.0076 0.067 Uiso 1 1 calc R H49B H 0.5637 0.5750 0.9603 0.067 Uiso 1 1 calc R C50 C 0.7153(5) 0.60301(12) 0.9574(5) 0.0629(16) Uani 1 1 d . H50A H 0.6655 0.6181 0.8923 0.094 Uiso 1 1 calc GR H50B H 0.7968 0.5995 0.9440 0.094 Uiso 1 1 calc GR H50C H 0.7292 0.6116 1.0451 0.094 Uiso 1 1 calc GR H H 0.464(4) 0.5741(9) 0.397(4) 0.050(12) Uiso 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 Co1 0.0155(3) 0.0247(3) 0.0400(4) 0.0014(3) 0.0076(3) -0.0012(3) K1 0.0253(5) 0.0440(6) 0.0386(6) 0.0092(5) 0.0074(5) 0.0004(4) O1 0.0478(19) 0.0337(19) 0.035(2) 0.0040(16) 0.0110(17) 0.0010(15) N1 0.0133(17) 0.0242(19) 0.033(2) 0.0009(17) 0.0074(16) 0.0007(15) C45 0.0127(19) 0.030(3) 0.026(3) -0.009(2) 0.0066(18) -0.0020(18) C7 0.019(2) 0.011(2) 0.024(2) -0.0028(19) 0.0018(19) 0.0008(17) C41 0.019(2) 0.020(2) 0.035(3) -0.005(2) 0.009(2) -0.0041(18) C43 0.015(2) 0.023(2) 0.029(3) 0.003(2) 0.003(2) -0.0004(17) C8 0.017(2) 0.015(2) 0.030(3) -0.001(2) 0.009(2) 0.0010(17) C3 0.015(2) 0.017(2) 0.026(2) -0.002(2) -0.0003(19) 0.0007(17) C9 0.012(2) 0.019(2) 0.033(3) 0.004(2) 0.007(2) -0.0057(17) C39 0.016(2) 0.029(3) 0.034(3) 0.002(2) 0.010(2) -0.0040(18) C2 0.015(2) 0.018(2) 0.027(3) -0.006(2) 0.0094(19) -0.0013(17) C6 0.021(2) 0.017(2) 0.031(3) 0.003(2) 0.007(2) -0.0043(18) C4 0.015(2) 0.019(2) 0.038(3) -0.003(2) 0.007(2) -0.0017(18) C37 0.015(2) 0.024(2) 0.043(3) -0.002(2) 0.010(2) -0.0021(18) C10 0.020(2) 0.023(2) 0.030(3) -0.007(2) 0.002(2) 0.0023(18) C5 0.022(2) 0.021(2) 0.038(3) 0.002(2) 0.013(2) -0.0048(18) C21 0.024(2) 0.014(2) 0.036(3) -0.003(2) 0.012(2) -0.0030(18) C22 0.012(2) 0.027(2) 0.028(3) 0.002(2) 0.0025(19) 0.0002(17) C23 0.013(2) 0.034(3) 0.028(3) 0.004(2) 0.001(2) 0.0027(19) C16 0.018(2) 0.024(2) 0.026(3) -0.003(2) 0.000(2) -0.0044(18) C17 0.017(2) 0.018(2) 0.034(3) 0.003(2) 0.008(2) -0.0016(17) C00O 0.020(2) 0.021(2) 0.028(3) 0.000(2) 0.006(2) -0.0019(18) C44 0.022(2) 0.033(3) 0.038(3) 0.000(2) 0.004(2) -0.0024(19) C18 0.016(2) 0.019(2) 0.035(3) -0.001(2) 0.002(2) -0.0009(17) C33 0.016(2) 0.026(3) 0.031(3) 0.006(2) 0.006(2) 0.0021(18) C1 0.021(2) 0.019(2) 0.036(3) 0.004(2) 0.007(2) 0.0081(18) C11 0.027(2) 0.040(3) 0.030(3) -0.009(2) -0.003(2) -0.002(2) C32 0.030(2) 0.021(2) 0.045(3) 0.007(2) 0.016(2) 0.004(2) C13 0.020(2) 0.032(3) 0.030(3) -0.007(2) 0.002(2) 0.0009(19) C27 0.022(2) 0.040(3) 0.028(3) -0.006(2) 0.005(2) 0.002(2) C28 0.024(2) 0.043(3) 0.031(3) 0.007(2) 0.006(2) 0.006(2) C24 0.025(2) 0.031(3) 0.030(3) -0.006(2) 0.002(2) -0.0023(19) C34 0.023(2) 0.016(2) 0.038(3) 0.006(2) 0.007(2) 0.0013(18) C46 0.031(3) 0.040(3) 0.050(3) -0.007(2) 0.012(2) -0.001(2) C19 0.021(2) 0.029(3) 0.053(3) 0.010(2) 0.011(2) 0.0034(19) C38 0.022(2) 0.024(3) 0.058(3) -0.007(2) 0.006(2) -0.0004(19) C14 0.045(3) 0.026(3) 0.038(3) -0.005(2) 0.013(2) 0.002(2) C12 0.021(2) 0.038(3) 0.042(3) -0.012(2) 0.000(2) -0.004(2) C20 0.030(2) 0.033(3) 0.055(3) 0.014(3) 0.011(2) 0.010(2) C42 0.031(2) 0.035(3) 0.037(3) -0.003(2) 0.006(2) -0.002(2) C40 0.024(2) 0.039(3) 0.046(3) 0.008(3) 0.010(2) 0.004(2) C35 0.034(3) 0.031(3) 0.046(3) -0.004(2) 0.012(2) -0.005(2) C29 0.040(3) 0.043(3) 0.039(3) 0.007(2) 0.011(2) 0.008(2) C15 0.044(3) 0.046(3) 0.041(3) -0.015(3) 0.016(3) -0.018(2) C36 0.027(3) 0.052(3) 0.049(3) -0.011(3) 0.011(2) -0.002(2) C48 0.038(3) 0.041(3) 0.063(4) -0.005(3) 0.011(3) -0.009(2) C31 0.046(3) 0.046(3) 0.044(3) 0.014(3) 0.003(3) 0.020(2) C47 0.052(3) 0.042(3) 0.062(4) 0.009(3) 0.019(3) -0.007(3) C25 0.056(3) 0.042(3) 0.061(4) -0.013(3) 0.025(3) 0.002(3) C26 0.033(3) 0.043(3) 0.079(4) -0.012(3) 0.007(3) -0.006(2) C30 0.052(3) 0.051(3) 0.065(4) 0.023(3) -0.010(3) -0.012(3) C49 0.069(4) 0.057(4) 0.040(4) 0.005(3) 0.017(3) 0.016(3) C50 0.094(4) 0.043(3) 0.047(3) -0.016(3) 0.015(3) 0.005(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C45 Co1 C39 66.46(16) C45 Co1 H 119.7(15) C41 Co1 C45 66.87(15) C41 Co1 C39 39.37(15) C41 Co1 H 103.8(15) C43 Co1 C45 39.28(14) C43 Co1 C41 40.26(15) C43 Co1 C39 66.42(15) C43 Co1 H 94.0(15) C39 Co1 H 140.6(15) C37 Co1 C45 39.70(15) C37 Co1 C41 67.40(15) C37 Co1 C43 66.81(15) C37 Co1 C39 40.28(15) C37 Co1 H 159.1(15) C1 Co1 C45 131.21(17) C1 Co1 C41 151.95(18) C1 Co1 C43 167.24(18) C1 Co1 C39 120.93(17) C1 Co1 C37 111.20(16) C1 Co1 H 85.6(15) O1 K1 N1 164.41(9) O1 K1 C22 140.05(10) O1 K1 C23 124.03(10) O1 K1 C33 125.00(10) O1 K1 C1 143.55(11) O1 K1 C32 101.02(10) O1 K1 C27 100.03(10) O1 K1 C28 89.84(10) O1 K1 H 108.0(8) N1 K1 C22 54.81(9) N1 K1 C23 67.25(10) N1 K1 C33 70.47(9) N1 K1 C32 94.55(10) N1 K1 C27 91.88(10) N1 K1 C28 104.88(10) N1 K1 H 67.8(8) C22 K1 C33 25.06(9) C22 K1 C32 43.10(10) C22 K1 C27 43.51(10) C22 K1 C28 50.22(10) C22 K1 H 98.1(8) C23 K1 C22 25.33(10) C23 K1 C33 44.27(10) C23 K1 C32 50.18(10) C23 K1 C27 24.66(9) C23 K1 C28 43.07(10) C23 K1 H 122.8(8) C33 K1 C32 24.47(9) C33 K1 C27 50.41(10) C33 K1 C28 42.97(10) C33 K1 H 88.1(8) C1 K1 N1 25.05(9) C1 K1 C22 75.66(11) C1 K1 C23 91.80(11) C1 K1 C33 84.18(11) C1 K1 C32 108.21(11) C1 K1 C27 116.22(11) C1 K1 C28 125.02(11) C1 K1 H 45.6(8) C32 K1 C28 23.74(10) C32 K1 H 101.4(8) C27 K1 C32 42.10(10) C27 K1 C28 23.94(10) C27 K1 H 138.4(8) C28 K1 H 125.0(8) C47 O1 K1 121.0(3) C49 O1 K1 125.9(3) C49 O1 C47 112.7(4) C2 N1 K1 132.2(2) C1 N1 K1 76.9(2) C1 N1 C2 134.8(4) C43 C45 Co1 69.7(2) C43 C45 C37 108.3(3) C43 C45 C46 124.8(4) C37 C45 Co1 69.2(2) C37 C45 C46 126.8(4) C46 C45 Co1 129.2(3) C2 C7 C8 122.9(3) C6 C7 C8 118.7(3) C6 C7 C2 118.5(3) C43 C41 Co1 69.5(2) C43 C41 C42 126.7(4) C39 C41 Co1 70.7(2) C39 C41 C43 107.1(4) C39 C41 C42 126.2(4) C42 C41 Co1 126.2(3) C45 C43 Co1 71.0(2) C45 C43 C41 108.7(3) C45 C43 C44 125.4(4) C41 C43 Co1 70.2(2) C41 C43 C44 125.6(4) C44 C43 Co1 129.8(3) C9 C8 C7 119.6(3) C00O C8 C7 120.5(4) C00O C8 C9 119.7(3) C2 C3 C22 120.8(3) C4 C3 C2 119.4(4) C4 C3 C22 119.7(3) C8 C9 C10 120.8(3) C21 C9 C8 118.6(4) C21 C9 C10 120.6(4) C41 C39 Co1 69.9(2) C41 C39 C37 108.4(4) C41 C39 C40 126.2(4) C37 C39 Co1 68.8(2) C37 C39 C40 125.3(4) C40 C39 Co1 130.5(3) C7 C2 N1 123.0(3) C7 C2 C3 119.9(3) C3 C2 N1 116.7(3) C7 C6 H6 119.0 C5 C6 C7 122.0(4) C5 C6 H6 119.0 C3 C4 H4 119.6 C5 C4 C3 120.7(4) C5 C4 H4 119.6 C45 C37 Co1 71.1(2) C45 C37 C39 107.5(3) C45 C37 C38 126.9(4) C39 C37 Co1 70.9(2) C39 C37 C38 125.6(4) C38 C37 Co1 124.9(3) C9 C10 H10 107.1 C9 C10 C11 114.5(3) C9 C10 C12 110.6(3) C11 C10 H10 107.1 C11 C10 C12 110.2(3) C12 C10 H10 107.1 C6 C5 C4 119.2(4) C6 C5 H5 120.4 C4 C5 H5 120.4 C9 C21 H21 118.7 C9 C21 C17 122.5(4) C17 C21 H21 118.7 C3 C22 K1 115.4(2) C23 C22 K1 77.2(2) C23 C22 C3 118.4(3) C33 C22 K1 79.6(2) C33 C22 C3 121.3(4) C33 C22 C23 120.3(4) C22 C23 K1 77.5(2) C22 C23 C24 122.5(4) C27 C23 K1 81.8(2) C27 C23 C22 119.4(4) C27 C23 C24 118.1(4) C24 C23 K1 112.1(2) C17 C16 H16 119.1 C17 C16 C00O 121.7(4) C00O C16 H16 119.1 C21 C17 C18 120.6(4) C16 C17 C21 117.6(3) C16 C17 C18 121.7(4) C8 C00O C16 119.8(4) C8 C00O C13 122.0(3) C16 C00O C13 118.3(4) C43 C44 H44A 109.5 C43 C44 H44B 109.5 C43 C44 H44C 109.5 H44A C44 H44B 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C17 C18 H18 107.4 C17 C18 C19 111.4(3) C17 C18 C20 112.9(3) C19 C18 H18 107.4 C20 C18 H18 107.4 C20 C18 C19 110.1(3) C22 C33 K1 75.4(2) C22 C33 C32 118.5(4) C22 C33 C34 121.1(4) C32 C33 K1 81.4(2) C32 C33 C34 120.4(4) C34 C33 K1 114.9(2) Co1 C1 K1 88.90(16) N1 C1 Co1 166.8(4) N1 C1 K1 78.1(2) C10 C11 H11A 109.5 C10 C11 H11B 109.5 C10 C11 H11C 109.5 H11A C11 H11B 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 K1 C32 H32 117.1 C33 C32 K1 74.1(2) C33 C32 H32 119.0 C28 C32 K1 80.3(2) C28 C32 C33 122.0(4) C28 C32 H32 119.0 C00O C13 H13 106.8 C14 C13 C00O 111.7(3) C14 C13 H13 106.8 C15 C13 C00O 112.6(3) C15 C13 H13 106.8 C15 C13 C14 111.7(3) K1 C27 H27 115.7 C23 C27 K1 73.5(2) C23 C27 H27 119.3 C23 C27 C28 121.5(4) C28 C27 K1 82.0(2) C28 C27 H27 119.3 C32 C28 K1 75.9(2) C32 C28 C27 118.3(4) C32 C28 C29 122.0(4) C27 C28 K1 74.1(2) C27 C28 C29 119.6(4) C29 C28 K1 123.2(3) C23 C24 H24 107.1 C23 C24 C26 111.1(3) C25 C24 C23 112.5(4) C25 C24 H24 107.1 C25 C24 C26 111.5(4) C26 C24 H24 107.1 C33 C34 H34 107.5 C33 C34 C35 112.6(3) C33 C34 C36 111.1(3) C35 C34 H34 107.5 C35 C34 C36 110.6(3) C36 C34 H34 107.5 C45 C46 H46A 109.5 C45 C46 H46B 109.5 C45 C46 H46C 109.5 H46A C46 H46B 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C18 C19 H19A 109.5 C18 C19 H19B 109.5 C18 C19 H19C 109.5 H19A C19 H19B 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C37 C38 H38A 109.5 C37 C38 H38B 109.5 C37 C38 H38C 109.5 H38A C38 H38B 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C13 C14 H14A 109.5 C13 C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14B 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C10 C12 H12A 109.5 C10 C12 H12B 109.5 C10 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C18 C20 H20A 109.5 C18 C20 H20B 109.5 C18 C20 H20C 109.5 H20A C20 H20B 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C41 C42 H42A 109.5 C41 C42 H42B 109.5 C41 C42 H42C 109.5 H42A C42 H42B 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C39 C40 H40A 109.5 C39 C40 H40B 109.5 C39 C40 H40C 109.5 H40A C40 H40B 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C34 C35 H35A 109.5 C34 C35 H35B 109.5 C34 C35 H35C 109.5 H35A C35 H35B 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C28 C29 H29 106.8 C31 C29 C28 111.9(4) C31 C29 H29 106.8 C30 C29 C28 112.3(4) C30 C29 H29 106.8 C30 C29 C31 111.7(4) C13 C15 H15A 109.5 C13 C15 H15B 109.5 C13 C15 H15C 109.5 H15A C15 H15B 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C34 C36 H36A 109.5 C34 C36 H36B 109.5 C34 C36 H36C 109.5 H36A C36 H36B 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 H48A C48 H48B 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 C47 C48 H48A 109.5 C47 C48 H48B 109.5 C47 C48 H48C 109.5 C29 C31 H31A 109.5 C29 C31 H31B 109.5 C29 C31 H31C 109.5 H31A C31 H31B 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 O1 C47 C48 107.9(4) O1 C47 H47A 110.1 O1 C47 H47B 110.1 C48 C47 H47A 110.1 C48 C47 H47B 110.1 H47A C47 H47B 108.4 C24 C25 H25A 109.5 C24 C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C24 C26 H26A 109.5 C24 C26 H26B 109.5 C24 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C29 C30 H30A 109.5 C29 C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 O1 C49 H49A 110.0 O1 C49 H49B 110.0 O1 C49 C50 108.6(4) H49A C49 H49B 108.4 C50 C49 H49A 110.0 C50 C49 H49B 110.0 C49 C50 H50A 109.5 C49 C50 H50B 109.5 C49 C50 H50C 109.5 H50A C50 H50B 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 C45 2.099(4) Co1 C41 2.090(4) Co1 C43 2.081(4) Co1 C39 2.100(4) Co1 C37 2.073(4) Co1 C1 1.699(4) Co1 H 1.46(4) K1 O1 2.692(3) K1 N1 2.875(3) K1 C22 3.196(4) K1 C23 3.192(4) K1 C33 3.249(4) K1 C1 2.861(4) K1 C32 3.339(4) K1 C27 3.296(4) K1 C28 3.393(4) K1 H 2.67(4) O1 C47 1.426(5) O1 C49 1.415(5) N1 C2 1.410(5) N1 C1 1.244(5) C45 C43 1.405(5) C45 C37 1.417(5) C45 C46 1.508(6) C7 C8 1.497(5) C7 C2 1.402(5) C7 C6 1.394(5) C41 C43 1.436(6) C41 C39 1.412(5) C41 C42 1.500(5) C43 C44 1.508(5) C8 C9 1.413(5) C8 C00O 1.388(5) C3 C2 1.409(5) C3 C4 1.394(5) C3 C22 1.497(5) C9 C10 1.516(5) C9 C21 1.390(5) C39 C37 1.437(6) C39 C40 1.496(6) C6 H6 0.9500 C6 C5 1.381(5) C4 H4 0.9500 C4 C5 1.384(5) C37 C38 1.496(5) C10 H10 1.0000 C10 C11 1.521(5) C10 C12 1.542(5) C5 H5 0.9500 C21 H21 0.9500 C21 C17 1.391(5) C22 C23 1.401(5) C22 C33 1.399(5) C23 C27 1.389(5) C23 C24 1.530(5) C16 H16 0.9500 C16 C17 1.386(5) C16 C00O 1.396(5) C17 C18 1.518(5) C00O C13 1.532(5) C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C18 H18 1.0000 C18 C19 1.527(5) C18 C20 1.519(6) C33 C32 1.399(5) C33 C34 1.519(6) C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C32 H32 0.9500 C32 C28 1.386(6) C13 H13 1.0000 C13 C14 1.525(5) C13 C15 1.514(6) C27 H27 0.9500 C27 C28 1.390(6) C28 C29 1.524(6) C24 H24 1.0000 C24 C25 1.514(6) C24 C26 1.533(5) C34 H34 1.0000 C34 C35 1.530(5) C34 C36 1.533(5) C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C19 H19A 0.9800 C19 H19B 0.9800 C19 H19C 0.9800 C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C42 H42A 0.9800 C42 H42B 0.9800 C42 H42C 0.9800 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C29 H29 1.0000 C29 C31 1.505(6) C29 C30 1.480(6) C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C48 C47 1.508(6) C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C47 H47A 0.9900 C47 H47B 0.9900 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C49 H49A 0.9900 C49 H49B 0.9900 C49 C50 1.515(7) C50 H50A 0.9800 C50 H50B 0.9800 C50 H50C 0.9800 loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {1b72817c-aac0-4034-92e5-39e7569f33dc} y y y