#------------------------------------------------------------------------------ #$Date: 2021-10-15 02:05:50 +0300 (Fri, 15 Oct 2021) $ #$Revision: 269959 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708563.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_7708563 loop_ _publ_author_name 'Guti\'errez-Tarri\~no, Silvia' 'Gaona-Migu\'elez, Jos\'e' 'O\~na-Burgos, Pascual' _publ_section_title ; Tailoring the electron density of cobalt oxide clusters to provide highly selective superoxide and peroxide species for aerobic cyclohexane oxidation. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt02347k _journal_year 2021 _chemical_formula_moiety 'C52 H48 Co4 N4 O16, 0.767(C H2 Cl2), 2.437(H2 O)' _chemical_formula_sum 'C52.77 H54.41 Cl1.53 Co4 N4 O18.44' _chemical_formula_weight 1329.69 _chemical_name_common 'POB-076 - 17OBA005' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_update_record ; 2021-09-03 deposited with the CCDC. 2021-09-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.5540(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.1722(3) _cell_length_b 22.6021(5) _cell_length_c 19.3273(4) _cell_measurement_reflns_used 9872 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 27.2107 _cell_measurement_theta_min 2.3507 _cell_volume 5543.4(2) _computing_cell_refinement 'SAINT V8.37A (Bruker AXS Inc., 2015)' _computing_data_collection 'Bruker APEX2 software' _computing_data_reduction 'SAINT V8.37A (Bruker AXS Inc., 2015)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1242)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 16.6666 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device '\k--geometry diffractometer' _diffrn_measurement_device_type '\k--geometry diffractometer' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0546 _diffrn_reflns_av_unetI/netI 0.0461 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 72930 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_min 1.80 _diffrn_source 'sealed x-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.50 _diffrn_source_type 'SIEMENS KFN MO 2K-90' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.328 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_correction_T_min 0.73 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour 'translucent brown' _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 2722 _exptl_crystal_size_max 0.421 _exptl_crystal_size_mid 0.141 _exptl_crystal_size_min 0.114 _refine_diff_density_max 1.514 _refine_diff_density_min -0.553 _refine_ls_extinction_coef 0.00083(10) _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 794 _refine_ls_number_reflns 12704 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0632 _refine_ls_R_factor_gt 0.0416 _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^)+(0.0581P)^2^+1.7222P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1026 _refine_ls_wR_factor_ref 0.1115 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9452 _reflns_number_total 12704 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02347k2.cif _cod_data_source_block 17OBA005 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7708563 _shelx_res_file ; TITL 17OBA005_a.res in P2(1)/n 17OBA005.res created by SHELXL-2018/3 at 20:03:19 on 01-Sep-2021 CELL 0.71073 13.1722 22.6021 19.3273 90.000 105.554 90.000 ZERR 4.00 0.0003 0.0005 0.0004 0.000 0.001 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O CL CO UNIT 211.067 217.632 16 73.7491 6.13392 16 TEMP -173.150 SIZE 0.114 0.141 0.421 LIST 4 DFIX 1.65 0.05 H2_3 O1_4 EQIV $3 1-x, 1-y, 1-z DFIX 2.0 0.05 H2_5 O49_$3 ACTA WPDB -2 L.S. 14 REM Restraints for Fragment water, Water, H2O from: REM pbe1pbe/6-311++G(3df,3pd), Ilia A. Guzei. Please cite REM https://doi.org/10.1107/S1600576718004508 DFIX_H2O 0.9584 0.001 O1 H1 O1 H2 DFIX_H2O 1.5150 0.001 H1 H2 SAME_H2O O1 > H2 SIMU 0.04 0.08 1 ISOR 0.01 0.01 O1_4 DFIX -2.1 0.01 H17 H1_5 DFIX -2.1 0.01 H53 H2_5 FMAP 2 PLAN 30 HTAB 2.0 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y, -z+1 EQIV $2 -x+1, -y+1, -z+1 HTAB O1_1 O61 HTAB O1_2 O1_1 HTAB_1 O1_2 O1_$1 HTAB O1_3 O1 HTAB O1_3 O71 HTAB O1_5 O11 HTAB O1_5 O49_$2 BOND $H CONF WGHT 0.058100 1.722200 EXTI 0.000829 FVAR 0.21746 0.76674 0.79074 O1 4 0.567997 0.280172 0.422093 11.00000 0.01619 0.01645 = 0.01634 0.00062 0.00703 0.00141 CO1 6 0.581858 0.237041 0.506855 11.00000 0.01796 0.01467 = 0.01456 0.00008 0.00500 0.00159 N1 3 0.595366 0.195411 0.597194 11.00000 0.01889 0.01649 = 0.01696 -0.00030 0.00509 0.00160 C2 1 0.604051 0.227724 0.656375 11.00000 0.01992 0.01712 = 0.02085 -0.00112 0.00506 0.00008 AFIX 43 H2 2 0.608019 0.269543 0.652915 11.00000 -1.20000 AFIX 0 C3 1 0.607538 0.202977 0.722643 11.00000 0.01754 0.02326 = 0.01908 -0.00245 0.00438 0.00021 AFIX 43 H3 2 0.615431 0.227218 0.763905 11.00000 -1.20000 AFIX 0 C4 1 0.599236 0.142046 0.727262 11.00000 0.02016 0.02721 = 0.02046 0.00669 0.00360 0.00153 C5 1 0.591180 0.108401 0.666087 11.00000 0.03127 0.01555 = 0.02403 0.00342 0.00297 0.00078 AFIX 43 H5 2 0.586595 0.066515 0.668012 11.00000 -1.20000 AFIX 0 C6 1 0.589882 0.136237 0.602482 11.00000 0.03033 0.01475 = 0.01797 0.00016 0.00325 0.00076 AFIX 43 H6 2 0.584941 0.112824 0.560887 11.00000 -1.20000 AFIX 0 O7 4 0.597827 0.113060 0.788168 11.00000 0.03797 0.02423 = 0.01957 0.00661 0.00630 -0.00358 C8 1 0.614731 0.148173 0.852432 11.00000 0.03920 0.03513 = 0.01692 0.00422 0.00606 -0.00549 AFIX 137 H8A 2 0.682428 0.168801 0.861134 11.00000 -1.50000 H8B 2 0.615425 0.122377 0.893311 11.00000 -1.50000 H8C 2 0.557842 0.177237 0.846584 11.00000 -1.50000 AFIX 0 O9 4 0.694428 0.291358 0.554215 11.00000 0.02087 0.01483 = 0.01805 0.00018 0.00613 0.00129 C10 1 0.683726 0.347467 0.550630 11.00000 0.02203 0.01846 = 0.01446 -0.00070 0.00881 -0.00035 O11 4 0.607660 0.376573 0.510664 11.00000 0.02138 0.01529 = 0.01684 0.00070 0.00413 0.00034 C12 1 0.769105 0.382576 0.599953 11.00000 0.01884 0.01845 = 0.01594 0.00118 0.00777 -0.00141 C13 1 0.854814 0.354517 0.645664 11.00000 0.02358 0.01912 = 0.02231 0.00227 0.00532 0.00109 AFIX 43 H13 2 0.862481 0.312881 0.642598 11.00000 -1.20000 AFIX 0 C14 1 0.929057 0.386498 0.695552 11.00000 0.02182 0.02847 = 0.02799 0.00155 0.00017 -0.00086 AFIX 43 H14 2 0.986546 0.366676 0.727365 11.00000 -1.20000 AFIX 0 C15 1 0.920156 0.447230 0.699443 11.00000 0.02490 0.02636 = 0.02932 -0.00786 0.00336 -0.00625 AFIX 43 H15 2 0.971585 0.469160 0.733705 11.00000 -1.20000 AFIX 0 C16 1 0.836424 0.475937 0.653464 11.00000 0.02956 0.01949 = 0.03193 -0.00318 0.00793 -0.00127 AFIX 43 H16 2 0.830678 0.517764 0.655467 11.00000 -1.20000 AFIX 0 C17 1 0.760307 0.443539 0.604097 11.00000 0.02179 0.02294 = 0.02377 0.00023 0.00652 0.00082 AFIX 43 H17 2 0.701991 0.463315 0.573064 11.00000 -1.20000 AFIX 0 O21 4 0.376314 0.290000 0.394432 11.00000 0.01616 0.01348 = 0.01688 -0.00086 0.00736 -0.00070 CO21 6 0.360951 0.248039 0.474073 11.00000 0.01817 0.01581 = 0.01533 -0.00069 0.00770 0.00006 N21 3 0.340964 0.201526 0.554940 11.00000 0.02041 0.01937 = 0.02036 0.00019 0.00951 -0.00074 C22 1 0.320735 0.142804 0.547007 11.00000 0.02500 0.02125 = 0.02501 -0.00078 0.01106 0.00002 AFIX 43 H22 2 0.316633 0.125148 0.501732 11.00000 -1.20000 AFIX 0 C23 1 0.305951 0.107769 0.601114 11.00000 0.02875 0.02320 = 0.03221 0.00185 0.01361 -0.00387 AFIX 43 H23 2 0.291297 0.066769 0.593471 11.00000 -1.20000 AFIX 0 C24 1 0.312833 0.133476 0.667685 11.00000 0.02259 0.03279 = 0.02484 0.00985 0.01001 0.00008 C25 1 0.333618 0.193565 0.677001 11.00000 0.02129 0.03501 = 0.01923 0.00289 0.00911 0.00141 AFIX 43 H25 2 0.338233 0.212215 0.721789 11.00000 -1.20000 AFIX 0 C26 1 0.347447 0.225573 0.619041 11.00000 0.01826 0.02261 = 0.02278 -0.00024 0.00786 -0.00073 AFIX 43 H26 2 0.362275 0.266663 0.625252 11.00000 -1.20000 AFIX 0 O27 4 0.296542 0.096414 0.719209 11.00000 0.04424 0.03845 = 0.02605 0.01166 0.01589 -0.00308 C28 1 0.312562 0.120314 0.789376 11.00000 0.03627 0.05753 = 0.02562 0.01369 0.00941 -0.00862 AFIX 137 H28A 2 0.384842 0.135230 0.806405 11.00000 -1.50000 H28B 2 0.301057 0.089377 0.821988 11.00000 -1.50000 H28C 2 0.262829 0.152806 0.788095 11.00000 -1.50000 AFIX 0 O29 4 0.245308 0.206162 0.408540 11.00000 0.01980 0.01889 = 0.02130 -0.00212 0.00926 -0.00209 C30 1 0.253136 0.184686 0.349129 11.00000 0.02263 0.01477 = 0.01654 0.00137 0.00633 0.00103 O31 4 0.333233 0.185682 0.324341 11.00000 0.01951 0.01883 = 0.01883 -0.00241 0.00881 -0.00058 C32 1 0.155178 0.155668 0.303597 11.00000 0.02231 0.01651 = 0.02199 0.00293 0.00853 -0.00001 C33 1 0.060715 0.158700 0.324918 11.00000 0.02373 0.01943 = 0.03012 -0.00396 0.00136 -0.00859 AFIX 43 H33 2 0.058953 0.177480 0.368555 11.00000 -1.20000 AFIX 0 C34 1 -0.029659 0.133428 0.280259 11.00000 0.02284 0.03475 = 0.04843 -0.00757 0.01429 -0.00933 AFIX 43 H34 2 -0.093755 0.134961 0.293879 11.00000 -1.20000 AFIX 0 C35 1 -0.028184 0.106015 0.216208 11.00000 0.02674 0.03384 = 0.03533 -0.00504 0.00363 -0.01030 AFIX 43 H35 2 -0.090917 0.089467 0.186168 11.00000 -1.20000 AFIX 0 C36 1 0.064943 0.102936 0.196416 11.00000 0.03240 0.03335 = 0.02205 -0.00439 0.00551 -0.00928 AFIX 43 H36 2 0.066272 0.084043 0.152759 11.00000 -1.20000 AFIX 0 C37 1 0.156682 0.127352 0.240079 11.00000 0.02219 0.02757 = 0.01791 -0.00169 0.00519 -0.00560 AFIX 43 H37 2 0.220672 0.124675 0.226454 11.00000 -1.20000 AFIX 0 O41 4 0.482440 0.287253 0.526424 11.00000 0.02093 0.01285 = 0.01580 0.00067 0.00706 0.00248 CO41 6 0.483187 0.337439 0.450297 11.00000 0.01665 0.01412 = 0.01509 0.00046 0.00567 0.00087 N41 3 0.475505 0.389752 0.368088 11.00000 0.01967 0.01549 = 0.01829 0.00073 0.00635 -0.00092 C42 1 0.383464 0.415096 0.335151 11.00000 0.02197 0.01907 = 0.02186 0.00030 0.00751 0.00035 AFIX 43 H42 2 0.327316 0.412270 0.357232 11.00000 -1.20000 AFIX 0 C43 1 0.365581 0.445234 0.270599 11.00000 0.02423 0.02300 = 0.02176 0.00446 0.00441 0.00023 AFIX 43 H43 2 0.299120 0.462949 0.249359 11.00000 -1.20000 AFIX 0 C44 1 0.446528 0.448970 0.237768 11.00000 0.03339 0.01898 = 0.02192 0.00497 0.00773 -0.00319 C45 1 0.544213 0.424801 0.273562 11.00000 0.02526 0.03258 = 0.03375 0.00691 0.01463 -0.00577 AFIX 43 H45 2 0.602638 0.428377 0.253793 11.00000 -1.20000 AFIX 0 C46 1 0.554848 0.395835 0.337603 11.00000 0.01591 0.02810 = 0.02814 0.00351 0.00605 -0.00167 AFIX 43 H46 2 0.621493 0.379402 0.361274 11.00000 -1.20000 AFIX 0 O47 4 0.439294 0.473382 0.173204 11.00000 0.03774 0.03982 = 0.02491 0.01203 0.01063 -0.00221 C48 1 0.338313 0.496193 0.133675 11.00000 0.04841 0.04229 = 0.02321 0.01417 0.00562 0.00033 AFIX 137 H48A 2 0.344458 0.514036 0.088762 11.00000 -1.50000 H48B 2 0.314836 0.526214 0.162564 11.00000 -1.50000 H48C 2 0.286926 0.463851 0.122800 11.00000 -1.50000 AFIX 0 O49 4 0.384279 0.386701 0.484071 11.00000 0.01937 0.01657 = 0.01959 0.00000 0.00790 0.00158 C50 1 0.307007 0.364914 0.503245 11.00000 0.01949 0.02022 = 0.01187 -0.00009 0.00408 0.00384 O51 4 0.276483 0.311589 0.497973 11.00000 0.02028 0.01757 = 0.01906 -0.00218 0.00911 -0.00047 C52 1 0.242661 0.407430 0.533163 11.00000 0.02184 0.02148 = 0.01339 -0.00225 0.00490 0.00305 C53 1 0.273152 0.466324 0.544665 11.00000 0.02611 0.02437 = 0.02339 -0.00104 0.00960 0.00102 AFIX 43 H53 2 0.337717 0.479269 0.536721 11.00000 -1.20000 AFIX 0 C54 1 0.209062 0.506056 0.567746 11.00000 0.03864 0.02515 = 0.04235 -0.01126 0.01621 0.00130 AFIX 43 H54 2 0.229023 0.546486 0.574372 11.00000 -1.20000 AFIX 0 C55 1 0.116650 0.487371 0.581151 11.00000 0.03701 0.03678 = 0.04992 -0.01804 0.02118 0.00560 AFIX 43 H55 2 0.072974 0.514908 0.596763 11.00000 -1.20000 AFIX 0 C56 1 0.087615 0.428915 0.571948 11.00000 0.03476 0.04371 = 0.06041 -0.01900 0.03261 -0.00506 AFIX 43 H56 2 0.024595 0.415861 0.582133 11.00000 -1.20000 AFIX 0 C57 1 0.150255 0.389027 0.547818 11.00000 0.03140 0.02717 = 0.04177 -0.00957 0.01925 -0.00072 AFIX 43 H57 2 0.129687 0.348684 0.541254 11.00000 -1.20000 AFIX 0 O61 4 0.461097 0.195406 0.457005 11.00000 0.02164 0.01335 = 0.01507 -0.00012 0.00746 -0.00023 CO61 6 0.460958 0.231226 0.370049 11.00000 0.01596 0.01631 = 0.01439 -0.00078 0.00602 0.00060 N61 3 0.465357 0.264955 0.277378 11.00000 0.01805 0.01697 = 0.01536 -0.00033 0.00582 -0.00073 C62 1 0.551742 0.259764 0.253438 11.00000 0.01612 0.02820 = 0.01968 -0.00091 0.00611 -0.00188 AFIX 43 H62 2 0.613365 0.242949 0.284506 11.00000 -1.20000 AFIX 0 C63 1 0.555207 0.277721 0.185776 11.00000 0.01819 0.03559 = 0.02207 -0.00064 0.00909 -0.00283 AFIX 43 H63 2 0.617850 0.273226 0.170828 11.00000 -1.20000 AFIX 0 C64 1 0.465485 0.302483 0.139917 11.00000 0.02446 0.02901 = 0.01652 0.00056 0.00656 -0.00688 C65 1 0.376378 0.309208 0.165202 11.00000 0.01811 0.02638 = 0.02254 0.00389 0.00306 0.00057 AFIX 43 H65 2 0.314100 0.326653 0.135715 11.00000 -1.20000 AFIX 0 C66 1 0.380008 0.290262 0.233258 11.00000 0.01667 0.02099 = 0.02397 -0.00161 0.00754 -0.00301 AFIX 43 H66 2 0.319049 0.295299 0.250035 11.00000 -1.20000 AFIX 0 O67 4 0.456479 0.320354 0.071932 11.00000 0.02641 0.05944 = 0.01861 0.01020 0.00679 -0.00558 C68 1 0.546663 0.313269 0.044233 11.00000 0.03405 0.09958 = 0.02410 0.01594 0.01531 -0.00625 AFIX 137 H68A 2 0.565788 0.271311 0.045320 11.00000 -1.50000 H68B 2 0.605964 0.335937 0.073842 11.00000 -1.50000 H68C 2 0.529749 0.327725 -0.005354 11.00000 -1.50000 AFIX 0 O69 4 0.564614 0.170306 0.361258 11.00000 0.01905 0.01885 = 0.01886 -0.00103 0.00642 0.00221 C70 1 0.644355 0.156910 0.412814 11.00000 0.02029 0.01712 = 0.02006 0.00071 0.00953 0.00173 O71 4 0.670418 0.179639 0.475179 11.00000 0.02167 0.01493 = 0.01866 -0.00074 0.00600 0.00265 C72 1 0.716042 0.109840 0.398728 11.00000 0.01870 0.01678 = 0.02701 0.00001 0.00925 0.00143 C73 1 0.699055 0.084650 0.330950 11.00000 0.02047 0.02463 = 0.02649 -0.00394 0.00881 -0.00063 AFIX 43 H73 2 0.640716 0.096906 0.293023 11.00000 -1.20000 AFIX 0 C74 1 0.767593 0.041438 0.318669 11.00000 0.02858 0.02923 = 0.03388 -0.00937 0.01531 -0.00078 AFIX 43 H74 2 0.756110 0.024451 0.272247 11.00000 -1.20000 AFIX 0 C75 1 0.851928 0.023243 0.373546 11.00000 0.02954 0.03037 = 0.04529 -0.00324 0.01685 0.00858 AFIX 43 H75 2 0.898225 -0.006479 0.365158 11.00000 -1.20000 AFIX 0 C76 1 0.869034 0.048506 0.441186 11.00000 0.03141 0.03801 = 0.03922 0.00117 0.00665 0.01602 AFIX 43 H76 2 0.927367 0.036225 0.479102 11.00000 -1.20000 AFIX 0 C77 1 0.801372 0.091436 0.453375 11.00000 0.02946 0.03083 = 0.02806 -0.00484 0.00249 0.01088 AFIX 43 H77 2 0.813492 0.108543 0.499778 11.00000 -1.20000 AFIX 0 RESI H2O 1 O1 4 0.439582 0.078884 0.419582 11.00000 0.09165 0.02105 = 0.04630 0.00108 0.03462 0.00034 H1 2 0.441659 0.119283 0.434946 11.00000 -1.20000 H2 2 0.435370 0.081236 0.369388 11.00000 -1.20000 PART 0 31.00 RESI H2O 2 O1 4 0.628397 0.008117 0.502683 31.00000 0.08839 0.05154 = 0.06391 0.00359 0.03008 -0.01884 H1 2 0.571693 0.015466 0.460704 31.00000 -1.20000 H2 2 0.602475 -0.022600 0.527596 31.00000 -1.20000 RESI 0 PART 1 21.00 C1 1 0.817132 0.271207 0.440834 21.00000 0.01937 0.02644 = 0.02060 -0.00169 0.00911 0.00317 AFIX 23 H1A 2 0.741208 0.281231 0.428136 21.00000 -1.20000 H1B 2 0.831965 0.243972 0.482461 21.00000 -1.20000 AFIX 0 CL2 5 0.847394 0.235315 0.366531 21.00000 0.03147 0.02604 = 0.03192 -0.00350 0.01638 -0.00048 CL3 5 0.892450 0.336382 0.464515 21.00000 0.03833 0.03307 = 0.03102 -0.01012 0.01714 -0.01102 PART 2 -21.00 RESI H2O 3 O1 4 0.769507 0.295633 0.419226 -21.00000 0.03934 0.10929 = 0.07194 0.02895 0.03094 -0.00634 H1 2 0.695195 0.289145 0.410208 -21.00000 -1.20000 H2 2 0.796547 0.258640 0.407667 -21.00000 -1.20000 PART 2 -20.70 RESI H2O 4 O1 4 0.889292 0.245713 0.365176 -20.70000 0.08460 0.05509 = 0.06770 -0.00329 0.02259 0.02816 H1 2 0.829599 0.226753 0.333496 -20.70000 -1.20000 H2 2 0.918015 0.269826 0.334256 -20.70000 -1.20000 PART -1 10.25 RESI H2O 5 O1 4 0.510959 0.498284 0.533421 10.25000 0.05538 0.03902 = 0.10907 0.01161 0.01519 0.00068 H1 2 0.540429 0.462608 0.520260 10.25000 -1.20000 H2 2 0.551341 0.529326 0.519863 10.25000 -1.20000 RESI 0 PART 0 HKLF 4 REM 17OBA005_a.res in P2(1)/n REM wR2 = 0.111456, GooF = S = 1.05906, Restrained GooF = 1.05846 for all data REM R1 = 0.041581 for 9452 Fo > 4sig(Fo) and 0.063237 for all 12704 data REM 794 parameters refined using 36 restraints END WGHT 0.0581 1.7222 REM Instructions for potential hydrogen bonds EQIV $4 x+1/2, -y+1/2, z+1/2 HTAB C8 O21_$4 HTAB C8 O51_$4 HTAB C42 O49 HTAB O1_1 O61 HTAB O1_2 O1_1 HTAB_1 O1_2 O1_$1 HTAB C1 O1 HTAB C1 O67_$4 HTAB O1_3 O1 HTAB O1_3 O1_4 HTAB O1_5 O11 HTAB O1_5 O49_$2 REM Highest difference peak 1.514, deepest hole -0.553, 1-sigma level 0.093 Q1 1 0.6356 0.2343 0.9001 11.00000 0.05 1.51 Q2 1 0.5107 0.2321 0.7625 11.00000 0.05 1.47 Q3 1 0.0340 0.1657 0.3483 11.00000 0.05 0.75 Q4 1 0.9175 0.2710 0.4804 11.00000 0.05 0.55 Q5 1 0.4610 0.2726 0.3645 11.00000 0.05 0.52 Q6 1 0.4054 0.2585 0.2621 11.00000 0.05 0.50 Q7 1 0.3736 0.2888 0.4779 11.00000 0.05 0.49 Q8 1 0.9219 0.2503 0.3674 11.00000 0.05 0.48 Q9 1 0.4345 0.3357 0.0627 11.00000 0.05 0.46 Q10 1 0.5986 0.3368 0.5842 11.00000 0.05 0.45 Q11 1 0.1642 0.1242 0.4000 11.00000 0.05 0.45 Q12 1 0.2633 0.2154 0.4529 11.00000 0.05 0.44 Q13 1 0.5410 0.2360 0.1164 11.00000 0.05 0.44 Q14 1 0.4231 0.1507 0.3396 11.00000 0.05 0.43 Q15 1 0.0381 0.1611 0.3028 11.00000 0.05 0.43 Q16 1 0.0271 0.1465 0.3015 11.00000 0.05 0.42 Q17 1 0.5179 0.1913 0.8582 11.00000 0.05 0.42 Q18 1 0.6230 0.2788 0.8161 11.00000 0.05 0.41 Q19 1 0.4625 0.2327 0.4199 11.00000 0.05 0.40 Q20 1 0.4990 0.3391 0.4988 11.00000 0.05 0.39 Q21 1 0.5916 0.2366 0.5606 11.00000 0.05 0.39 Q22 1 0.8098 0.2511 0.5817 11.00000 0.05 0.39 Q23 1 0.0815 0.1362 0.3358 11.00000 0.05 0.38 Q24 1 0.3629 0.2065 0.4767 11.00000 0.05 0.37 Q25 1 0.9079 0.2909 0.4578 11.00000 0.05 0.37 Q26 1 0.1464 0.3092 0.4820 11.00000 0.05 0.37 Q27 1 0.4782 0.2383 0.2799 11.00000 0.05 0.36 Q28 1 0.4958 0.3231 0.0627 11.00000 0.05 0.35 Q29 1 0.5564 0.0191 0.4995 11.00000 0.05 0.35 Q30 1 0.3723 0.2482 0.5188 11.00000 0.05 0.35 ; _shelx_res_checksum 82859 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.56800(14) 0.28017(8) 0.42209(9) 0.0158(4) Uani d . . . 1.000000 . . Co Co1 0.58186(3) 0.23704(2) 0.50685(2) 0.01561(9) Uani d . . . 1.000000 . . N N1 0.59537(18) 0.19541(10) 0.59719(11) 0.0174(5) Uani d . . . 1.000000 . . C C2 0.6041(2) 0.22772(13) 0.65637(14) 0.0194(6) Uani d . . . 1.000000 . . H H2 0.608019 0.269543 0.652915 0.023000 Uiso calc U . R 1.000000 . . C C3 0.6075(2) 0.20298(13) 0.72264(14) 0.0201(6) Uani d . . . 1.000000 . . H H3 0.615431 0.227218 0.763905 0.024000 Uiso calc U . R 1.000000 . . C C4 0.5992(2) 0.14205(14) 0.72726(14) 0.0230(6) Uani d . . . 1.000000 . . C C5 0.5912(2) 0.10840(13) 0.66609(15) 0.0245(6) Uani d . . . 1.000000 . . H H5 0.586595 0.066515 0.668012 0.029000 Uiso calc U . R 1.000000 . . C C6 0.5899(2) 0.13624(12) 0.60248(14) 0.0216(6) Uani d . . . 1.000000 . . H H6 0.584941 0.112824 0.560887 0.026000 Uiso calc U . R 1.000000 . . O O7 0.59783(17) 0.11306(9) 0.78817(10) 0.0275(5) Uani d . . . 1.000000 . . C C8 0.6147(3) 0.14817(15) 0.85243(15) 0.0307(7) Uani d . . . 1.000000 . . H H8A 0.682428 0.168801 0.861134 0.046000 Uiso calc U . R 1.000000 . . H H8B 0.615425 0.122377 0.893311 0.046000 Uiso calc U . R 1.000000 . . H H8C 0.557842 0.177237 0.846584 0.046000 Uiso calc U . R 1.000000 . . O O9 0.69443(15) 0.29136(8) 0.55421(9) 0.0177(4) Uani d . . . 1.000000 . . C C10 0.6837(2) 0.34747(12) 0.55063(13) 0.0176(6) Uani d . . . 1.000000 . . O O11 0.60766(15) 0.37657(8) 0.51066(9) 0.0180(4) Uani d . . . 1.000000 . . C C12 0.7691(2) 0.38258(12) 0.59995(13) 0.0171(6) Uani d . . . 1.000000 . . C C13 0.8548(2) 0.35452(13) 0.64566(14) 0.0218(6) Uani d . . . 1.000000 . . H H13 0.862481 0.312881 0.642598 0.026000 Uiso calc U . R 1.000000 . . C C14 0.9291(2) 0.38650(14) 0.69555(16) 0.0273(7) Uani d . . . 1.000000 . . H H14 0.986546 0.366676 0.727365 0.033000 Uiso calc U . R 1.000000 . . C C15 0.9202(2) 0.44723(14) 0.69944(16) 0.0276(7) Uani d . . . 1.000000 . . H H15 0.971585 0.469160 0.733705 0.033000 Uiso calc U . R 1.000000 . . C C16 0.8364(2) 0.47594(14) 0.65346(16) 0.0271(7) Uani d . . . 1.000000 . . H H16 0.830678 0.517764 0.655467 0.032000 Uiso calc U . R 1.000000 . . C C17 0.7603(2) 0.44354(13) 0.60410(15) 0.0228(6) Uani d . . . 1.000000 . . H H17 0.701991 0.463315 0.573064 0.027000 Uiso calc U . DR 1.000000 . . O O21 0.37631(14) 0.29000(8) 0.39443(9) 0.0149(4) Uani d . . . 1.000000 . . Co Co21 0.36095(3) 0.24804(2) 0.47407(2) 0.01582(9) Uani d . . . 1.000000 . . N N21 0.34096(19) 0.20153(10) 0.55494(12) 0.0193(5) Uani d . . . 1.000000 . . C C22 0.3207(2) 0.14280(13) 0.54701(15) 0.0229(6) Uani d . . . 1.000000 . . H H22 0.316633 0.125148 0.501732 0.027000 Uiso calc U . R 1.000000 . . C C23 0.3060(2) 0.10777(14) 0.60111(16) 0.0270(7) Uani d . . . 1.000000 . . H H23 0.291297 0.066769 0.593471 0.032000 Uiso calc U . R 1.000000 . . C C24 0.3128(2) 0.13348(14) 0.66768(15) 0.0260(7) Uani d . . . 1.000000 . . C C25 0.3336(2) 0.19356(14) 0.67700(15) 0.0245(7) Uani d . . . 1.000000 . . H H25 0.338233 0.212215 0.721789 0.029000 Uiso calc U . R 1.000000 . . C C26 0.3474(2) 0.22557(13) 0.61904(14) 0.0208(6) Uani d . . . 1.000000 . . H H26 0.362275 0.266663 0.625252 0.025000 Uiso calc U . R 1.000000 . . O O27 0.29654(19) 0.09641(10) 0.71921(11) 0.0350(6) Uani d . . . 1.000000 . . C C28 0.3126(3) 0.12031(17) 0.78938(16) 0.0396(9) Uani d . . . 1.000000 . . H H28A 0.384842 0.135230 0.806405 0.059000 Uiso calc U . R 1.000000 . . H H28B 0.301057 0.089377 0.821988 0.059000 Uiso calc U . R 1.000000 . . H H28C 0.262829 0.152806 0.788095 0.059000 Uiso calc U . R 1.000000 . . O O29 0.24531(15) 0.20616(8) 0.40854(10) 0.0193(4) Uani d . . . 1.000000 . . C C30 0.2531(2) 0.18469(12) 0.34913(13) 0.0178(6) Uani d . . . 1.000000 . . O O31 0.33323(15) 0.18568(8) 0.32434(9) 0.0184(4) Uani d . . . 1.000000 . . C C32 0.1552(2) 0.15567(12) 0.30360(14) 0.0198(6) Uani d . . . 1.000000 . . C C33 0.0607(2) 0.15870(13) 0.32492(16) 0.0256(7) Uani d . . . 1.000000 . . H H33 0.058953 0.177480 0.368555 0.031000 Uiso calc U . R 1.000000 . . C C34 -0.0297(3) 0.13343(15) 0.28026(18) 0.0344(8) Uani d . . . 1.000000 . . H H34 -0.093755 0.134961 0.293879 0.041000 Uiso calc U . R 1.000000 . . C C35 -0.0282(3) 0.10601(15) 0.21621(17) 0.0329(8) Uani d . . . 1.000000 . . H H35 -0.090917 0.089467 0.186168 0.039000 Uiso calc U . R 1.000000 . . C C36 0.0649(3) 0.10294(14) 0.19642(16) 0.0296(7) Uani d . . . 1.000000 . . H H36 0.066272 0.084043 0.152759 0.036000 Uiso calc U . R 1.000000 . . C C37 0.1567(2) 0.12735(13) 0.24008(14) 0.0226(6) Uani d . . . 1.000000 . . H H37 0.220672 0.124675 0.226454 0.027000 Uiso calc U . R 1.000000 . . O O41 0.48244(15) 0.28725(8) 0.52642(9) 0.0161(4) Uani d . . . 1.000000 . . Co Co41 0.48319(3) 0.33744(2) 0.45030(2) 0.01501(9) Uani d . . . 1.000000 . . N N41 0.47550(18) 0.38975(10) 0.36809(11) 0.0176(5) Uani d . . . 1.000000 . . C C42 0.3835(2) 0.41510(12) 0.33515(14) 0.0207(6) Uani d . . . 1.000000 . . H H42 0.327316 0.412270 0.357232 0.025000 Uiso calc U . R 1.000000 . . C C43 0.3656(2) 0.44523(13) 0.27060(14) 0.0233(6) Uani d . . . 1.000000 . . H H43 0.299120 0.462949 0.249359 0.028000 Uiso calc U . R 1.000000 . . C C44 0.4465(3) 0.44897(13) 0.23777(15) 0.0247(7) Uani d . . . 1.000000 . . C C45 0.5442(3) 0.42480(14) 0.27356(16) 0.0292(7) Uani d . . . 1.000000 . . H H45 0.602638 0.428377 0.253793 0.035000 Uiso calc U . R 1.000000 . . C C46 0.5548(2) 0.39583(13) 0.33760(15) 0.0240(6) Uani d . . . 1.000000 . . H H46 0.621493 0.379402 0.361274 0.029000 Uiso calc U . R 1.000000 . . O O47 0.43929(18) 0.47338(10) 0.17320(11) 0.0337(5) Uani d . . . 1.000000 . . C C48 0.3383(3) 0.49619(16) 0.13368(16) 0.0387(9) Uani d . . . 1.000000 . . H H48A 0.344458 0.514036 0.088762 0.058000 Uiso calc U . R 1.000000 . . H H48B 0.314836 0.526214 0.162564 0.058000 Uiso calc U . R 1.000000 . . H H48C 0.286926 0.463851 0.122800 0.058000 Uiso calc U . R 1.000000 . . O O49 0.38428(15) 0.38670(8) 0.48407(9) 0.0180(4) Uani d . . . 1.000000 . . C C50 0.3070(2) 0.36491(12) 0.50324(13) 0.0172(6) Uani d . . . 1.000000 . . O O51 0.27648(15) 0.31159(8) 0.49797(9) 0.0182(4) Uani d . . . 1.000000 . . C C52 0.2427(2) 0.40743(13) 0.53316(13) 0.0189(6) Uani d . . . 1.000000 . . C C53 0.2732(2) 0.46632(13) 0.54467(14) 0.0241(6) Uani d . . . 1.000000 . . H H53 0.337717 0.479269 0.536721 0.029000 Uiso calc U . DR 1.000000 . . C C54 0.2091(3) 0.50606(15) 0.56775(18) 0.0343(8) Uani d . . . 1.000000 . . H H54 0.229023 0.546486 0.574372 0.041000 Uiso calc U . R 1.000000 . . C C55 0.1166(3) 0.48737(16) 0.58115(19) 0.0394(9) Uani d . . . 1.000000 . . H H55 0.072974 0.514908 0.596763 0.047000 Uiso calc U . R 1.000000 . . C C56 0.0876(3) 0.42891(16) 0.5719(2) 0.0425(9) Uani d . . . 1.000000 . . H H56 0.024595 0.415861 0.582133 0.051000 Uiso calc U . R 1.000000 . . C C57 0.1503(3) 0.38903(15) 0.54782(17) 0.0316(7) Uani d . . . 1.000000 . . H H57 0.129687 0.348684 0.541254 0.038000 Uiso calc U . R 1.000000 . . O O61 0.46110(15) 0.19541(8) 0.45701(9) 0.0162(4) Uani d . . . 1.000000 . . Co Co61 0.46096(3) 0.23123(2) 0.37005(2) 0.01518(9) Uani d . . . 1.000000 . . N N61 0.46536(18) 0.26495(10) 0.27738(11) 0.0165(5) Uani d . . . 1.000000 . . C C62 0.5517(2) 0.25976(13) 0.25344(14) 0.0211(6) Uani d . . . 1.000000 . . H H62 0.613365 0.242949 0.284506 0.025000 Uiso calc U . R 1.000000 . . C C63 0.5552(2) 0.27772(14) 0.18578(15) 0.0246(6) Uani d . . . 1.000000 . . H H63 0.617850 0.273226 0.170828 0.029000 Uiso calc U . R 1.000000 . . C C64 0.4655(2) 0.30248(14) 0.13992(14) 0.0231(6) Uani d . . . 1.000000 . . C C65 0.3764(2) 0.30921(13) 0.16520(15) 0.0228(6) Uani d . . . 1.000000 . . H H65 0.314100 0.326653 0.135715 0.027000 Uiso calc U . R 1.000000 . . C C66 0.3800(2) 0.29026(12) 0.23326(14) 0.0201(6) Uani d . . . 1.000000 . . H H66 0.319049 0.295299 0.250035 0.024000 Uiso calc U . R 1.000000 . . O O67 0.45648(17) 0.32035(11) 0.07193(10) 0.0347(6) Uani d . . . 1.000000 . . C C68 0.5467(3) 0.3133(2) 0.04423(18) 0.0511(11) Uani d . . . 1.000000 . . H H68A 0.565788 0.271311 0.045320 0.077000 Uiso calc U . R 1.000000 . . H H68B 0.605964 0.335937 0.073842 0.077000 Uiso calc U . R 1.000000 . . H H68C 0.529749 0.327725 -0.005354 0.077000 Uiso calc U . R 1.000000 . . O O69 0.56461(15) 0.17031(8) 0.36126(9) 0.0187(4) Uani d . . . 1.000000 . . C C70 0.6444(2) 0.15691(12) 0.41281(14) 0.0184(6) Uani d . . . 1.000000 . . O O71 0.67042(15) 0.17964(8) 0.47518(9) 0.0183(4) Uani d . . . 1.000000 . . C C72 0.7160(2) 0.10984(12) 0.39873(15) 0.0202(6) Uani d . . . 1.000000 . . C C73 0.6991(2) 0.08465(13) 0.33095(15) 0.0234(6) Uani d . . . 1.000000 . . H H73 0.640716 0.096906 0.293023 0.028000 Uiso calc U . R 1.000000 . . C C74 0.7676(2) 0.04144(14) 0.31867(17) 0.0292(7) Uani d . . . 1.000000 . . H H74 0.756110 0.024451 0.272247 0.035000 Uiso calc U . R 1.000000 . . C C75 0.8519(3) 0.02324(15) 0.37355(18) 0.0338(8) Uani d . . . 1.000000 . . H H75 0.898225 -0.006479 0.365158 0.041000 Uiso calc U . R 1.000000 . . C C76 0.8690(3) 0.04851(15) 0.44119(18) 0.0368(8) Uani d . . . 1.000000 . . H H76 0.927367 0.036225 0.479102 0.044000 Uiso calc U . R 1.000000 . . C C77 0.8014(3) 0.09144(14) 0.45338(16) 0.0305(7) Uani d . . . 1.000000 . . H H77 0.813492 0.108543 0.499778 0.037000 Uiso calc U . R 1.000000 . . O O1_1 0.4396(2) 0.07888(10) 0.41958(13) 0.0499(7) Uani d . . D 1.000000 . . H H1_1 0.442(3) 0.1193(3) 0.4349(12) 0.060000 Uiso d U . D 1.000000 . . H H2_1 0.435(3) 0.0812(10) 0.3694(4) 0.060000 Uiso d U . D 1.000000 . . O O1_2 0.6284(3) 0.00812(17) 0.5027(2) 0.0661(16) Uani d . P D 0.791(8) . . H H1_2 0.5717(18) 0.0155(16) 0.4607(12) 0.079000 Uiso d U P D 0.791(8) . . H H2_2 0.602(2) -0.0226(11) 0.5276(13) 0.079000 Uiso d U P D 0.791(8) . . C C1 0.8171(3) 0.27121(19) 0.4408(2) 0.0214(9) Uani d U P . 0.767(3) A 1 H H1A 0.741208 0.281231 0.428136 0.026000 Uiso calc U P R 0.767(3) A 1 H H1B 0.831965 0.243972 0.482461 0.026000 Uiso calc U P R 0.767(3) A 1 Cl Cl2 0.84739(11) 0.23532(6) 0.36653(6) 0.0283(3) Uani d U P . 0.767(3) A 1 Cl Cl3 0.89245(9) 0.33638(5) 0.46452(5) 0.0326(3) Uani d . P . 0.767(3) A 1 O O1_3 0.7695(10) 0.2956(7) 0.4192(7) 0.070(4) Uani d U P D 0.233(3) A 2 H H1_3 0.6952(12) 0.2891(19) 0.410(5) 0.085000 Uiso d U P D 0.233(3) A 2 H H2_3 0.797(2) 0.2586(11) 0.408(3) 0.085000 Uiso d U P D 0.233(3) A 2 O O1_4 0.8893(17) 0.2457(10) 0.3652(10) 0.069(8) Uani d U P D 0.1633(19) A 2 H H1_4 0.830(2) 0.2268(17) 0.333(2) 0.082000 Uiso d U P D 0.1633(19) A 2 H H2_4 0.918(3) 0.2698(17) 0.3343(19) 0.082000 Uiso d U P D 0.1633(19) A 2 O O1_5 0.5110(10) 0.4983(5) 0.5334(6) 0.069(4) Uani d . P D 0.250000 B -1 H H1_5 0.5404(10) 0.4626(8) 0.520(2) 0.083000 Uiso d U P D 0.250000 C -1 H H2_5 0.551(3) 0.5293(9) 0.520(3) 0.083000 Uiso d U P D 0.250000 D -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0162(10) 0.0164(10) 0.0163(9) 0.0014(8) 0.0070(7) 0.0006(7) Co1 0.0180(2) 0.0147(2) 0.01456(17) 0.00159(15) 0.00500(14) 0.00008(14) N1 0.0189(13) 0.0165(12) 0.0170(10) 0.0016(10) 0.0051(9) -0.0003(9) C2 0.0199(15) 0.0171(14) 0.0209(13) 0.0001(12) 0.0051(11) -0.0011(11) C3 0.0175(15) 0.0233(16) 0.0191(13) 0.0002(12) 0.0044(11) -0.0025(11) C4 0.0202(16) 0.0272(17) 0.0205(13) 0.0015(13) 0.0036(11) 0.0067(12) C5 0.0313(18) 0.0156(15) 0.0240(14) 0.0008(13) 0.0030(13) 0.0034(11) C6 0.0303(17) 0.0147(14) 0.0180(13) 0.0008(12) 0.0032(12) 0.0002(11) O7 0.0380(13) 0.0242(12) 0.0196(10) -0.0036(10) 0.0063(9) 0.0066(8) C8 0.039(2) 0.0351(19) 0.0169(14) -0.0055(15) 0.0061(13) 0.0042(13) O9 0.0209(11) 0.0148(10) 0.0180(9) 0.0013(8) 0.0061(8) 0.0002(7) C10 0.0220(15) 0.0185(15) 0.0145(12) -0.0003(12) 0.0088(11) -0.0007(10) O11 0.0214(11) 0.0153(10) 0.0168(9) 0.0003(8) 0.0041(8) 0.0007(7) C12 0.0188(15) 0.0184(15) 0.0159(12) -0.0014(11) 0.0078(11) 0.0012(10) C13 0.0236(16) 0.0191(15) 0.0223(14) 0.0011(12) 0.0053(12) 0.0023(11) C14 0.0218(17) 0.0285(18) 0.0280(15) -0.0009(13) 0.0002(13) 0.0015(13) C15 0.0249(17) 0.0264(17) 0.0293(15) -0.0063(13) 0.0034(13) -0.0079(13) C16 0.0296(18) 0.0195(16) 0.0319(16) -0.0013(13) 0.0079(13) -0.0032(12) C17 0.0218(16) 0.0229(16) 0.0238(14) 0.0008(12) 0.0065(12) 0.0002(12) O21 0.0162(10) 0.0135(9) 0.0169(9) -0.0007(8) 0.0074(7) -0.0009(7) Co21 0.0182(2) 0.0158(2) 0.01533(17) 0.00006(15) 0.00770(15) -0.00069(14) N21 0.0204(13) 0.0194(13) 0.0204(11) -0.0007(10) 0.0095(10) 0.0002(9) C22 0.0250(16) 0.0213(16) 0.0250(14) 0.0000(13) 0.0111(12) -0.0008(12) C23 0.0287(18) 0.0232(17) 0.0322(16) -0.0039(13) 0.0136(14) 0.0019(13) C24 0.0226(16) 0.0328(18) 0.0248(14) 0.0001(13) 0.0100(12) 0.0098(13) C25 0.0213(16) 0.0350(18) 0.0192(13) 0.0014(13) 0.0091(12) 0.0029(12) C26 0.0183(15) 0.0226(16) 0.0228(14) -0.0007(12) 0.0079(11) -0.0002(11) O27 0.0442(15) 0.0385(14) 0.0261(11) -0.0031(11) 0.0159(10) 0.0117(10) C28 0.036(2) 0.058(2) 0.0256(16) -0.0086(17) 0.0094(15) 0.0137(16) O29 0.0198(11) 0.0189(10) 0.0213(9) -0.0021(8) 0.0093(8) -0.0021(8) C30 0.0226(15) 0.0148(14) 0.0165(12) 0.0010(11) 0.0063(11) 0.0014(10) O31 0.0195(10) 0.0188(10) 0.0188(9) -0.0006(8) 0.0088(8) -0.0024(7) C32 0.0223(16) 0.0165(15) 0.0220(13) 0.0000(12) 0.0085(12) 0.0029(11) C33 0.0237(17) 0.0194(16) 0.0301(15) -0.0086(13) 0.0014(13) -0.0040(12) C34 0.0228(18) 0.0348(19) 0.048(2) -0.0093(15) 0.0143(15) -0.0076(16) C35 0.0267(18) 0.0338(19) 0.0353(17) -0.0103(15) 0.0036(14) -0.0050(14) C36 0.0324(19) 0.0333(18) 0.0220(14) -0.0093(15) 0.0055(13) -0.0044(13) C37 0.0222(16) 0.0276(17) 0.0179(13) -0.0056(13) 0.0052(11) -0.0017(11) O41 0.0209(10) 0.0129(10) 0.0158(9) 0.0025(8) 0.0071(8) 0.0007(7) Co41 0.0167(2) 0.0141(2) 0.01509(17) 0.00087(15) 0.00567(14) 0.00046(14) N41 0.0197(13) 0.0155(12) 0.0183(11) -0.0009(10) 0.0064(9) 0.0007(9) C42 0.0220(16) 0.0191(15) 0.0219(13) 0.0004(12) 0.0075(12) 0.0003(11) C43 0.0242(16) 0.0230(16) 0.0218(14) 0.0002(13) 0.0044(12) 0.0045(12) C44 0.0334(18) 0.0190(16) 0.0219(14) -0.0032(13) 0.0077(13) 0.0050(11) C45 0.0253(17) 0.0326(18) 0.0337(16) -0.0058(14) 0.0146(14) 0.0069(14) C46 0.0159(15) 0.0281(17) 0.0281(15) -0.0017(12) 0.0060(12) 0.0035(12) O47 0.0377(14) 0.0398(14) 0.0249(10) -0.0022(11) 0.0106(10) 0.0120(10) C48 0.048(2) 0.042(2) 0.0232(15) 0.0003(17) 0.0056(15) 0.0142(14) O49 0.0194(11) 0.0166(10) 0.0196(9) 0.0016(8) 0.0079(8) 0.0000(7) C50 0.0195(15) 0.0202(15) 0.0119(12) 0.0038(12) 0.0041(10) -0.0001(10) O51 0.0203(10) 0.0176(10) 0.0191(9) -0.0005(8) 0.0091(8) -0.0022(8) C52 0.0218(15) 0.0215(15) 0.0134(12) 0.0031(12) 0.0049(11) -0.0023(10) C53 0.0261(17) 0.0244(16) 0.0234(14) 0.0010(13) 0.0096(12) -0.0010(12) C54 0.039(2) 0.0251(18) 0.0424(18) 0.0013(15) 0.0162(16) -0.0113(14) C55 0.037(2) 0.037(2) 0.050(2) 0.0056(16) 0.0212(17) -0.0180(17) C56 0.035(2) 0.044(2) 0.060(2) -0.0051(17) 0.0326(18) -0.0190(18) C57 0.0314(19) 0.0272(18) 0.0418(18) -0.0007(14) 0.0192(15) -0.0096(14) O61 0.0216(10) 0.0133(10) 0.0151(8) -0.0002(8) 0.0075(8) -0.0001(7) Co61 0.0160(2) 0.0163(2) 0.01439(17) 0.00060(15) 0.00602(14) -0.00078(14) N61 0.0180(12) 0.0170(12) 0.0154(10) -0.0007(10) 0.0058(9) -0.0003(9) C62 0.0161(15) 0.0282(17) 0.0197(13) -0.0019(12) 0.0061(11) -0.0009(11) C63 0.0182(15) 0.0356(18) 0.0221(14) -0.0028(13) 0.0091(12) -0.0006(12) C64 0.0245(16) 0.0290(17) 0.0165(13) -0.0069(13) 0.0066(11) 0.0006(11) C65 0.0181(15) 0.0264(17) 0.0225(14) 0.0006(12) 0.0031(11) 0.0039(12) C66 0.0167(15) 0.0210(15) 0.0240(14) -0.0030(12) 0.0075(11) -0.0016(11) O67 0.0264(12) 0.0594(16) 0.0186(10) -0.0056(11) 0.0068(9) 0.0102(10) C68 0.034(2) 0.100(3) 0.0241(17) -0.006(2) 0.0153(15) 0.0159(19) O69 0.0191(10) 0.0188(10) 0.0189(9) 0.0022(8) 0.0064(8) -0.0010(8) C70 0.0203(15) 0.0171(14) 0.0201(13) 0.0017(11) 0.0095(11) 0.0007(11) O71 0.0217(11) 0.0149(10) 0.0187(9) 0.0027(8) 0.0060(8) -0.0007(7) C72 0.0187(15) 0.0168(15) 0.0270(14) 0.0014(12) 0.0093(12) 0.0000(11) C73 0.0205(16) 0.0246(16) 0.0265(14) -0.0006(12) 0.0088(12) -0.0039(12) C74 0.0286(18) 0.0292(18) 0.0339(16) -0.0008(14) 0.0153(14) -0.0094(13) C75 0.0295(19) 0.0304(19) 0.0453(19) 0.0086(15) 0.0169(15) -0.0032(15) C76 0.031(2) 0.038(2) 0.0392(18) 0.0160(16) 0.0066(15) 0.0012(15) C77 0.0295(18) 0.0308(18) 0.0281(15) 0.0109(14) 0.0025(13) -0.0048(13) O1_1 0.092(2) 0.0211(13) 0.0463(14) 0.0003(14) 0.0346(15) 0.0011(11) O1_2 0.088(3) 0.052(3) 0.064(3) -0.019(2) 0.030(2) 0.0036(19) C1 0.019(2) 0.026(2) 0.0206(19) 0.0032(17) 0.0091(16) -0.0017(16) Cl2 0.0315(7) 0.0260(6) 0.0319(6) -0.0005(5) 0.0164(5) -0.0035(4) Cl3 0.0383(7) 0.0331(6) 0.0310(5) -0.0110(5) 0.0171(5) -0.0101(4) O1_3 0.039(8) 0.109(13) 0.072(9) -0.006(8) 0.031(7) 0.029(9) O1_4 0.085(12) 0.055(10) 0.068(10) 0.028(8) 0.023(8) -0.003(7) O1_5 0.055(8) 0.039(6) 0.109(11) 0.001(6) 0.015(9) 0.012(8) 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' 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' Cl Cl 0.1484 0.1585 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Co61 O1 Co1 . . 92.60(8) ? Co61 O1 Co41 . . 98.21(9) ? Co1 O1 Co41 . . 91.77(8) ? O41 Co1 O1 . . 87.20(8) ? O41 Co1 O61 . . 82.15(8) ? O1 Co1 O61 . . 86.65(8) ? O41 Co1 N1 . . 90.72(8) ? O1 Co1 N1 . . 177.45(9) ? O61 Co1 N1 . . 94.53(9) ? O41 Co1 O71 . . 171.83(8) ? O1 Co1 O71 . . 89.88(8) ? O61 Co1 O71 . . 90.07(8) ? N1 Co1 O71 . . 92.38(8) ? O41 Co1 O9 . . 90.50(8) ? O1 Co1 O9 . . 88.08(8) ? O61 Co1 O9 . . 171.14(8) ? N1 Co1 O9 . . 90.47(9) ? O71 Co1 O9 . . 97.03(8) ? O41 Co1 Co41 . . 43.52(5) ? O1 Co1 Co41 . . 44.27(6) ? O61 Co1 Co41 . . 87.93(6) ? N1 Co1 Co41 . . 133.45(7) ? O71 Co1 Co41 . . 134.15(5) ? O9 Co1 Co41 . . 83.33(5) ? O41 Co1 Co61 . . 88.05(6) ? O1 Co1 Co61 . . 43.53(6) ? O61 Co1 Co61 . . 43.66(5) ? N1 Co1 Co61 . . 137.91(7) ? O71 Co1 Co61 . . 84.58(5) ? O9 Co1 Co61 . . 131.60(5) ? Co41 Co1 Co61 . . 63.274(13) ? O41 Co1 Co21 . . 41.05(6) ? O1 Co1 Co21 . . 84.54(6) ? O61 Co1 Co21 . . 41.14(6) ? N1 Co1 Co21 . . 94.86(7) ? O71 Co1 Co21 . . 131.05(6) ? O9 Co1 Co21 . . 131.16(6) ? Co41 Co1 Co21 . . 58.550(13) ? Co61 Co1 Co21 . . 58.780(13) ? C2 N1 C6 . . 118.2(2) ? C2 N1 Co1 . . 117.99(18) ? C6 N1 Co1 . . 123.67(18) ? N1 C2 C3 . . 123.0(3) ? N1 C2 H2 . . 118.500000 ? C3 C2 H2 . . 118.500000 ? C4 C3 C2 . . 118.5(3) ? C4 C3 H3 . . 120.800000 ? C2 C3 H3 . . 120.800000 ? O7 C4 C5 . . 117.5(3) ? O7 C4 C3 . . 123.9(3) ? C5 C4 C3 . . 118.7(2) ? C6 C5 C4 . . 119.4(3) ? C6 C5 H5 . . 120.300000 ? C4 C5 H5 . . 120.300000 ? N1 C6 C5 . . 122.3(3) ? N1 C6 H6 . . 118.900000 ? C5 C6 H6 . . 118.900000 ? C4 O7 C8 . . 116.7(2) ? O7 C8 H8A . . 109.500000 ? O7 C8 H8B . . 109.500000 ? H8A C8 H8B . . 109.500000 ? O7 C8 H8C . . 109.500000 ? H8A C8 H8C . . 109.500000 ? H8B C8 H8C . . 109.500000 ? C10 O9 Co1 . . 122.71(18) ? O11 C10 O9 . . 127.2(3) ? O11 C10 C12 . . 116.7(2) ? O9 C10 C12 . . 116.1(2) ? C10 O11 Co41 . . 121.83(17) ? C13 C12 C17 . . 118.9(3) ? C13 C12 C10 . . 120.6(2) ? C17 C12 C10 . . 120.3(2) ? C14 C13 C12 . . 120.6(3) ? C14 C13 H13 . . 119.700000 ? C12 C13 H13 . . 119.700000 ? C13 C14 C15 . . 120.3(3) ? C13 C14 H14 . . 119.900000 ? C15 C14 H14 . . 119.900000 ? C16 C15 C14 . . 119.8(3) ? C16 C15 H15 . . 120.100000 ? C14 C15 H15 . . 120.100000 ? C15 C16 C17 . . 119.9(3) ? C15 C16 H16 . . 120.000000 ? C17 C16 H16 . . 120.000000 ? C12 C17 C16 . . 120.4(3) ? C12 C17 H17 . . 119.800000 ? C16 C17 H17 . . 119.800000 ? Co21 O21 Co41 . . 92.67(8) ? Co21 O21 Co61 . . 92.90(8) ? Co41 O21 Co61 . . 98.36(8) ? O21 Co21 O61 . . 86.57(8) ? O21 Co21 O41 . . 86.51(8) ? O61 Co21 O41 . . 81.68(8) ? O21 Co21 O29 . . 87.10(8) ? O61 Co21 O29 . . 92.40(8) ? O41 Co21 O29 . . 171.53(8) ? O21 Co21 O51 . . 90.92(8) ? O61 Co21 O51 . . 170.47(8) ? O41 Co21 O51 . . 89.00(8) ? O29 Co21 O51 . . 96.65(8) ? O21 Co21 N21 . . 177.54(9) ? O61 Co21 N21 . . 92.95(9) ? O41 Co21 N21 . . 95.81(9) ? O29 Co21 N21 . . 90.52(9) ? O51 Co21 N21 . . 89.94(9) ? O21 Co21 Co41 . . 43.68(6) ? O61 Co21 Co41 . . 87.99(6) ? O41 Co21 Co41 . . 43.51(5) ? O29 Co21 Co41 . . 130.70(6) ? O51 Co21 Co41 . . 83.86(6) ? N21 Co21 Co41 . . 138.73(7) ? O21 Co21 Co61 . . 43.69(6) ? O61 Co21 Co61 . . 43.42(5) ? O41 Co21 Co61 . . 87.26(5) ? O29 Co21 Co61 . . 84.28(6) ? O51 Co21 Co61 . . 134.59(6) ? N21 Co21 Co61 . . 135.46(7) ? Co41 Co21 Co61 . . 63.110(13) ? O21 Co21 Co1 . . 84.05(6) ? O61 Co21 Co1 . . 41.32(6) ? O41 Co21 Co1 . . 40.40(5) ? O29 Co21 Co1 . . 133.19(6) ? O51 Co21 Co1 . . 129.28(6) ? N21 Co21 Co1 . . 97.17(7) ? Co41 Co21 Co1 . . 58.474(13) ? Co61 Co21 Co1 . . 58.422(13) ? C26 N21 C22 . . 117.8(2) ? C26 N21 Co21 . . 122.23(19) ? C22 N21 Co21 . . 120.00(18) ? N21 C22 C23 . . 123.0(3) ? N21 C22 H22 . . 118.500000 ? C23 C22 H22 . . 118.500000 ? C22 C23 C24 . . 118.6(3) ? C22 C23 H23 . . 120.700000 ? C24 C23 H23 . . 120.700000 ? O27 C24 C25 . . 124.9(3) ? O27 C24 C23 . . 115.8(3) ? C25 C24 C23 . . 119.3(3) ? C26 C25 C24 . . 118.0(3) ? C26 C25 H25 . . 121.000000 ? C24 C25 H25 . . 121.000000 ? N21 C26 C25 . . 123.2(3) ? N21 C26 H26 . . 118.400000 ? C25 C26 H26 . . 118.400000 ? C24 O27 C28 . . 116.8(3) ? O27 C28 H28A . . 109.500000 ? O27 C28 H28B . . 109.500000 ? H28A C28 H28B . . 109.500000 ? O27 C28 H28C . . 109.500000 ? H28A C28 H28C . . 109.500000 ? H28B C28 H28C . . 109.500000 ? C30 O29 Co21 . . 122.19(18) ? O31 C30 O29 . . 127.5(3) ? O31 C30 C32 . . 117.1(2) ? O29 C30 C32 . . 115.4(2) ? C30 O31 Co61 . . 122.44(17) ? C37 C32 C33 . . 120.1(3) ? C37 C32 C30 . . 120.3(3) ? C33 C32 C30 . . 119.5(2) ? C34 C33 C32 . . 118.2(3) ? C34 C33 H33 . . 120.900000 ? C32 C33 H33 . . 120.900000 ? C35 C34 C33 . . 121.4(3) ? C35 C34 H34 . . 119.300000 ? C33 C34 H34 . . 119.300000 ? C36 C35 C34 . . 119.7(3) ? C36 C35 H35 . . 120.200000 ? C34 C35 H35 . . 120.200000 ? C35 C36 C37 . . 120.3(3) ? C35 C36 H36 . . 119.900000 ? C37 C36 H36 . . 119.900000 ? C36 C37 C32 . . 120.2(3) ? C36 C37 H37 . . 119.900000 ? C32 C37 H37 . . 119.900000 ? Co1 O41 Co41 . . 93.34(8) ? Co1 O41 Co21 . . 98.55(8) ? Co41 O41 Co21 . . 92.65(8) ? O41 Co41 O21 . . 86.80(8) ? O41 Co41 O1 . . 86.51(8) ? O21 Co41 O1 . . 81.47(8) ? O41 Co41 O11 . . 89.16(8) ? O21 Co41 O11 . . 171.58(8) ? O1 Co41 O11 . . 90.92(8) ? O41 Co41 O49 . . 86.44(8) ? O21 Co41 O49 . . 93.07(8) ? O1 Co41 O49 . . 171.31(8) ? O11 Co41 O49 . . 94.05(8) ? O41 Co41 N41 . . 176.83(9) ? O21 Co41 N41 . . 90.61(9) ? O1 Co41 N41 . . 94.91(9) ? O11 Co41 N41 . . 93.65(9) ? O49 Co41 N41 . . 91.89(9) ? O41 Co41 Co1 . . 43.14(6) ? O21 Co41 Co1 . . 87.58(6) ? O1 Co41 Co1 . . 43.96(5) ? O11 Co41 Co1 . . 84.42(6) ? O49 Co41 Co1 . . 129.50(5) ? N41 Co41 Co1 . . 138.61(7) ? O41 Co41 Co21 . . 43.84(6) ? O21 Co41 Co21 . . 43.64(5) ? O1 Co41 Co21 . . 87.82(6) ? O11 Co41 Co21 . . 132.98(5) ? O49 Co41 Co21 . . 83.57(6) ? N41 Co41 Co21 . . 133.30(7) ? Co1 Co41 Co21 . . 62.976(14) ? O41 Co41 Co61 . . 83.94(6) ? O21 Co41 Co61 . . 40.92(6) ? O1 Co41 Co61 . . 40.60(6) ? O11 Co41 Co61 . . 131.23(6) ? O49 Co41 Co61 . . 133.31(6) ? N41 Co41 Co61 . . 95.29(7) ? Co1 Co41 Co61 . . 58.411(13) ? Co21 Co41 Co61 . . 58.633(13) ? C46 N41 C42 . . 117.5(2) ? C46 N41 Co41 . . 122.84(19) ? C42 N41 Co41 . . 119.14(19) ? N41 C42 C43 . . 123.6(3) ? N41 C42 H42 . . 118.200000 ? C43 C42 H42 . . 118.200000 ? C44 C43 C42 . . 118.5(3) ? C44 C43 H43 . . 120.700000 ? C42 C43 H43 . . 120.700000 ? O47 C44 C43 . . 125.5(3) ? O47 C44 C45 . . 116.5(3) ? C43 C44 C45 . . 118.0(3) ? C46 C45 C44 . . 119.3(3) ? C46 C45 H45 . . 120.300000 ? C44 C45 H45 . . 120.300000 ? N41 C46 C45 . . 122.9(3) ? N41 C46 H46 . . 118.600000 ? C45 C46 H46 . . 118.600000 ? C44 O47 C48 . . 117.7(2) ? O47 C48 H48A . . 109.500000 ? O47 C48 H48B . . 109.500000 ? H48A C48 H48B . . 109.500000 ? O47 C48 H48C . . 109.500000 ? H48A C48 H48C . . 109.500000 ? H48B C48 H48C . . 109.500000 ? C50 O49 Co41 . . 122.27(17) ? O51 C50 O49 . . 127.4(2) ? O51 C50 C52 . . 116.2(2) ? O49 C50 C52 . . 116.4(2) ? C50 O51 Co21 . . 122.15(18) ? C57 C52 C53 . . 119.1(3) ? C57 C52 C50 . . 120.4(3) ? C53 C52 C50 . . 120.5(3) ? C54 C53 C52 . . 119.8(3) ? C54 C53 H53 . . 120.100000 ? C52 C53 H53 . . 120.100000 ? C55 C54 C53 . . 120.5(3) ? C55 C54 H54 . . 119.800000 ? C53 C54 H54 . . 119.800000 ? C56 C55 C54 . . 120.0(3) ? C56 C55 H55 . . 120.000000 ? C54 C55 H55 . . 120.000000 ? C55 C56 C57 . . 120.0(3) ? C55 C56 H56 . . 120.000000 ? C57 C56 H56 . . 120.000000 ? C56 C57 C52 . . 120.6(3) ? C56 C57 H57 . . 119.700000 ? C52 C57 H57 . . 119.700000 ? Co61 O61 Co21 . . 93.01(8) ? Co61 O61 Co1 . . 92.34(8) ? Co21 O61 Co1 . . 97.55(8) ? O1 Co61 O61 . . 87.33(8) ? O1 Co61 O21 . . 81.85(8) ? O61 Co61 O21 . . 86.45(8) ? O1 Co61 N61 . . 93.38(9) ? O61 Co61 N61 . . 176.69(9) ? O21 Co61 N61 . . 96.85(9) ? O1 Co61 O31 . . 170.45(8) ? O61 Co61 O31 . . 88.37(8) ? O21 Co61 O31 . . 89.37(8) ? N61 Co61 O31 . . 91.40(8) ? O1 Co61 O69 . . 91.14(8) ? O61 Co61 O69 . . 86.64(8) ? O21 Co61 O69 . . 170.37(8) ? N61 Co61 O69 . . 90.12(9) ? O31 Co61 O69 . . 97.12(8) ? O1 Co61 Co1 . . 43.87(5) ? O61 Co61 Co1 . . 44.00(6) ? O21 Co61 Co1 . . 87.34(5) ? N61 Co61 Co1 . . 136.16(7) ? O31 Co61 Co1 . . 132.37(5) ? O69 Co61 Co1 . . 83.02(5) ? O1 Co61 Co21 . . 87.95(6) ? O61 Co61 Co21 . . 43.57(6) ? O21 Co61 Co21 . . 43.41(5) ? N61 Co61 Co21 . . 139.66(7) ? O31 Co61 Co21 . . 83.06(5) ? O69 Co61 Co21 . . 130.20(5) ? Co1 Co61 Co21 . . 62.798(13) ? O1 Co61 Co41 . . 41.19(6) ? O61 Co61 Co41 . . 84.23(6) ? O21 Co61 Co41 . . 40.71(6) ? N61 Co61 Co41 . . 98.43(7) ? O31 Co61 Co41 . . 129.79(6) ? O69 Co61 Co41 . . 131.69(6) ? Co1 Co61 Co41 . . 58.315(12) ? Co21 Co61 Co41 . . 58.257(13) ? C66 N61 C62 . . 117.4(2) ? C66 N61 Co61 . . 121.37(19) ? C62 N61 Co61 . . 121.04(19) ? N61 C62 C63 . . 123.1(3) ? N61 C62 H62 . . 118.400000 ? C63 C62 H62 . . 118.400000 ? C62 C63 C64 . . 118.9(3) ? C62 C63 H63 . . 120.500000 ? C64 C63 H63 . . 120.500000 ? O67 C64 C63 . . 125.4(3) ? O67 C64 C65 . . 116.5(3) ? C63 C64 C65 . . 118.1(2) ? C66 C65 C64 . . 119.0(3) ? C66 C65 H65 . . 120.500000 ? C64 C65 H65 . . 120.500000 ? N61 C66 C65 . . 123.3(3) ? N61 C66 H66 . . 118.300000 ? C65 C66 H66 . . 118.300000 ? C64 O67 C68 . . 117.6(3) ? O67 C68 H68A . . 109.500000 ? O67 C68 H68B . . 109.500000 ? H68A C68 H68B . . 109.500000 ? O67 C68 H68C . . 109.500000 ? H68A C68 H68C . . 109.500000 ? H68B C68 H68C . . 109.500000 ? C70 O69 Co61 . . 122.75(17) ? O71 C70 O69 . . 127.0(3) ? O71 C70 C72 . . 115.9(2) ? O69 C70 C72 . . 117.0(2) ? C70 O71 Co1 . . 122.34(18) ? C77 C72 C73 . . 119.2(3) ? C77 C72 C70 . . 119.9(2) ? C73 C72 C70 . . 120.9(3) ? C72 C73 C74 . . 120.0(3) ? C72 C73 H73 . . 120.000000 ? C74 C73 H73 . . 120.000000 ? C75 C74 C73 . . 120.3(3) ? C75 C74 H74 . . 119.900000 ? C73 C74 H74 . . 119.900000 ? C74 C75 C76 . . 119.7(3) ? C74 C75 H75 . . 120.100000 ? C76 C75 H75 . . 120.100000 ? C77 C76 C75 . . 120.1(3) ? C77 C76 H76 . . 120.000000 ? C75 C76 H76 . . 120.000000 ? C76 C77 C72 . . 120.7(3) ? C76 C77 H77 . . 119.600000 ? C72 C77 H77 . . 119.600000 ? H1_1 O1_1 H2_1 . . 104.47(15) ? H1_2 O1_2 H2_2 . . 104.42(15) ? Cl3 C1 Cl2 . . 110.9(2) ? Cl3 C1 H1A . . 109.500000 ? Cl2 C1 H1A . . 109.500000 ? Cl3 C1 H1B . . 109.500000 ? Cl2 C1 H1B . . 109.500000 ? H1A C1 H1B . . 108.100000 ? H1_3 O1_3 H2_3 . . 104.44(15) ? H1_4 O1_4 H2_4 . . 104.44(15) ? H1_5 O1_5 H2_5 . . 104.44(15) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 Co61 . 1.8609(18) ? O1 Co1 . 1.8727(17) ? O1 Co41 . 1.8834(18) ? Co1 O41 . 1.8471(18) ? Co1 O61 . 1.8767(19) ? Co1 N1 . 1.949(2) ? Co1 O71 . 1.9498(19) ? Co1 O9 . 1.9534(19) ? Co1 Co41 . 2.6966(5) ? Co1 Co61 . 2.6993(5) ? Co1 Co21 . 2.8181(5) ? N1 C2 . 1.336(3) ? N1 C6 . 1.345(4) ? C2 C3 . 1.387(4) ? C2 H2 . 0.950000 ? C3 C4 . 1.386(4) ? C3 H3 . 0.950000 ? C4 O7 . 1.352(3) ? C4 C5 . 1.386(4) ? C5 C6 . 1.377(4) ? C5 H5 . 0.950000 ? C6 H6 . 0.950000 ? O7 C8 . 1.440(3) ? C8 H8A . 0.980000 ? C8 H8B . 0.980000 ? C8 H8C . 0.980000 ? O9 C10 . 1.276(3) ? C10 O11 . 1.272(3) ? C10 C12 . 1.493(4) ? O11 Co41 . 1.9509(19) ? C12 C13 . 1.387(4) ? C12 C17 . 1.387(4) ? C13 C14 . 1.379(4) ? C13 H13 . 0.950000 ? C14 C15 . 1.381(4) ? C14 H14 . 0.950000 ? C15 C16 . 1.379(4) ? C15 H15 . 0.950000 ? C16 C17 . 1.392(4) ? C16 H16 . 0.950000 ? C17 H17 . 0.950000 ? O21 Co21 . 1.8646(17) ? O21 Co41 . 1.8660(18) ? O21 Co61 . 1.8740(18) ? Co21 O61 . 1.8702(19) ? Co21 O41 . 1.8713(19) ? Co21 O29 . 1.9457(19) ? Co21 O51 . 1.9468(19) ? Co21 N21 . 1.959(2) ? Co21 Co41 . 2.6988(5) ? Co21 Co61 . 2.7097(5) ? N21 C26 . 1.334(3) ? N21 C22 . 1.354(4) ? C22 C23 . 1.367(4) ? C22 H22 . 0.950000 ? C23 C24 . 1.392(4) ? C23 H23 . 0.950000 ? C24 O27 . 1.362(3) ? C24 C25 . 1.388(4) ? C25 C26 . 1.386(4) ? C25 H25 . 0.950000 ? C26 H26 . 0.950000 ? O27 C28 . 1.422(4) ? C28 H28A . 0.980000 ? C28 H28B . 0.980000 ? C28 H28C . 0.980000 ? O29 C30 . 1.276(3) ? C30 O31 . 1.271(3) ? C30 C32 . 1.504(4) ? O31 Co61 . 1.9681(19) ? C32 C37 . 1.389(4) ? C32 C33 . 1.413(4) ? C33 C34 . 1.392(4) ? C33 H33 . 0.950000 ? C34 C35 . 1.389(4) ? C34 H34 . 0.950000 ? C35 C36 . 1.381(5) ? C35 H35 . 0.950000 ? C36 C37 . 1.389(4) ? C36 H36 . 0.950000 ? C37 H37 . 0.950000 ? O41 Co41 . 1.8599(18) ? Co41 O49 . 1.9543(18) ? Co41 N41 . 1.961(2) ? Co41 Co61 . 2.8303(5) ? N41 C46 . 1.337(4) ? N41 C42 . 1.338(4) ? C42 C43 . 1.385(4) ? C42 H42 . 0.950000 ? C43 C44 . 1.382(4) ? C43 H43 . 0.950000 ? C44 O47 . 1.344(3) ? C44 C45 . 1.398(4) ? C45 C46 . 1.374(4) ? C45 H45 . 0.950000 ? C46 H46 . 0.950000 ? O47 C48 . 1.440(4) ? C48 H48A . 0.980000 ? C48 H48B . 0.980000 ? C48 H48C . 0.980000 ? O49 C50 . 1.272(3) ? C50 O51 . 1.266(3) ? C50 C52 . 1.496(4) ? C52 C57 . 1.386(4) ? C52 C53 . 1.391(4) ? C53 C54 . 1.386(4) ? C53 H53 . 0.950000 ? C54 C55 . 1.377(5) ? C54 H54 . 0.950000 ? C55 C56 . 1.374(5) ? C55 H55 . 0.950000 ? C56 C57 . 1.385(4) ? C56 H56 . 0.950000 ? C57 H57 . 0.950000 ? O61 Co61 . 1.8650(17) ? Co61 N61 . 1.962(2) ? Co61 O69 . 1.9782(19) ? N61 C66 . 1.343(4) ? N61 C62 . 1.343(4) ? C62 C63 . 1.382(4) ? C62 H62 . 0.950000 ? C63 C64 . 1.391(4) ? C63 H63 . 0.950000 ? C64 O67 . 1.349(3) ? C64 C65 . 1.395(4) ? C65 C66 . 1.372(4) ? C65 H65 . 0.950000 ? C66 H66 . 0.950000 ? O67 C68 . 1.437(4) ? C68 H68A . 0.980000 ? C68 H68B . 0.980000 ? C68 H68C . 0.980000 ? O69 C70 . 1.275(3) ? C70 O71 . 1.270(3) ? C70 C72 . 1.495(4) ? C72 C77 . 1.384(4) ? C72 C73 . 1.390(4) ? C73 C74 . 1.393(4) ? C73 H73 . 0.950000 ? C74 C75 . 1.377(4) ? C74 H74 . 0.950000 ? C75 C76 . 1.388(5) ? C75 H75 . 0.950000 ? C76 C77 . 1.380(4) ? C76 H76 . 0.950000 ? C77 H77 . 0.950000 ? O1_1 H1_1 . 0.9583(10) ? O1_1 H2_1 . 0.9582(10) ? O1_2 H1_2 . 0.9585(10) ? O1_2 H2_2 . 0.9585(10) ? C1 Cl3 . 1.766(4) ? C1 Cl2 . 1.785(4) ? C1 H1A . 0.990000 ? C1 H1B . 0.990000 ? O1_3 H1_3 . 0.9584(10) ? O1_3 H2_3 . 0.9584(10) ? O1_4 H1_4 . 0.9584(10) ? O1_4 H2_4 . 0.9584(10) ? O1_5 H1_5 . 0.9584(10) ? O1_5 H2_5 . 0.9584(11) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1_1 H1_1 O61 . 0.9583(10) 1.775(6) 2.726(3) 171.(3) ? O1_2 H1_2 O1_1 . 0.9585(10) 2.23(3) 3.030(5) 140.(3) ? O1_2 H2_2 O1_1 3_656 0.9585(10) 1.809(5) 2.765(4) 176.(3) ? O1_3^b H1_3^b O1 . 0.9584(10) 1.76(3) 2.692(12) 163.(8) ? O1_3^b H1_3^b O71 . 0.9584(10) 2.83(7) 3.241(13) 107.(5) ? O1_5^a H1_5^a O11 . 0.9584(10) 2.165(11) 3.112(13) 169.(4) ? O1_5^a H2_5^a O49 3_666 0.9584(11) 2.088(14) 3.004(12) 159.(4) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Co61 O1 Co1 O41 . . . . -90.12(8) ? Co41 O1 Co1 O41 . . . . 8.18(8) ? Co61 O1 Co1 O61 . . . . -7.84(8) ? Co41 O1 Co1 O61 . . . . 90.47(8) ? Co61 O1 Co1 O71 . . . . 82.24(8) ? Co41 O1 Co1 O71 . . . . -179.45(8) ? Co61 O1 Co1 O9 . . . . 179.28(8) ? Co41 O1 Co1 O9 . . . . -82.41(8) ? Co61 O1 Co1 Co41 . . . . -98.30(9) ? Co41 O1 Co1 Co61 . . . . 98.30(9) ? Co61 O1 Co1 Co21 . . . . -49.05(6) ? Co41 O1 Co1 Co21 . . . . 49.25(6) ? C6 N1 C2 C3 . . . . -0.1(4) ? Co1 N1 C2 C3 . . . . 175.9(2) ? N1 C2 C3 C4 . . . . -1.5(4) ? C2 C3 C4 O7 . . . . -177.6(3) ? C2 C3 C4 C5 . . . . 2.0(4) ? O7 C4 C5 C6 . . . . 178.5(3) ? C3 C4 C5 C6 . . . . -1.1(4) ? C2 N1 C6 C5 . . . . 1.1(4) ? Co1 N1 C6 C5 . . . . -174.6(2) ? C4 C5 C6 N1 . . . . -0.5(5) ? C5 C4 O7 C8 . . . . 175.2(3) ? C3 C4 O7 C8 . . . . -5.2(4) ? Co1 O9 C10 O11 . . . . -9.3(4) ? Co1 O9 C10 C12 . . . . 169.42(16) ? O9 C10 O11 Co41 . . . . 5.0(4) ? C12 C10 O11 Co41 . . . . -173.73(16) ? O11 C10 C12 C13 . . . . 179.7(2) ? O9 C10 C12 C13 . . . . 0.9(4) ? O11 C10 C12 C17 . . . . 4.0(4) ? O9 C10 C12 C17 . . . . -174.8(2) ? C17 C12 C13 C14 . . . . 1.4(4) ? C10 C12 C13 C14 . . . . -174.4(3) ? C12 C13 C14 C15 . . . . -1.5(5) ? C13 C14 C15 C16 . . . . 0.3(5) ? C14 C15 C16 C17 . . . . 1.0(5) ? C13 C12 C17 C16 . . . . 0.0(4) ? C10 C12 C17 C16 . . . . 175.7(3) ? C15 C16 C17 C12 . . . . -1.2(4) ? Co41 O21 Co21 O61 . . . . -90.69(8) ? Co61 O21 Co21 O61 . . . . 7.83(8) ? Co41 O21 Co21 O41 . . . . -8.83(8) ? Co61 O21 Co21 O41 . . . . 89.69(8) ? Co41 O21 Co21 O29 . . . . 176.73(8) ? Co61 O21 Co21 O29 . . . . -84.75(8) ? Co41 O21 Co21 O51 . . . . 80.11(8) ? Co61 O21 Co21 O51 . . . . 178.63(8) ? Co61 O21 Co21 Co41 . . . . 98.52(9) ? Co41 O21 Co21 Co61 . . . . -98.52(9) ? Co41 O21 Co21 Co1 . . . . -49.30(6) ? Co61 O21 Co21 Co1 . . . . 49.22(6) ? C26 N21 C22 C23 . . . . 0.6(4) ? Co21 N21 C22 C23 . . . . -180.0(2) ? N21 C22 C23 C24 . . . . -0.5(5) ? C22 C23 C24 O27 . . . . 179.5(3) ? C22 C23 C24 C25 . . . . 0.4(5) ? O27 C24 C25 C26 . . . . -179.4(3) ? C23 C24 C25 C26 . . . . -0.4(4) ? C22 N21 C26 C25 . . . . -0.6(4) ? Co21 N21 C26 C25 . . . . -180.0(2) ? C24 C25 C26 N21 . . . . 0.5(4) ? C25 C24 O27 C28 . . . . -6.6(4) ? C23 C24 O27 C28 . . . . 174.4(3) ? Co21 O29 C30 O31 . . . . 1.4(4) ? Co21 O29 C30 C32 . . . . -177.82(17) ? O29 C30 O31 Co61 . . . . -8.0(4) ? C32 C30 O31 Co61 . . . . 171.28(17) ? O31 C30 C32 C37 . . . . 4.9(4) ? O29 C30 C32 C37 . . . . -175.7(2) ? O31 C30 C32 C33 . . . . -173.4(3) ? O29 C30 C32 C33 . . . . 5.9(4) ? C37 C32 C33 C34 . . . . -0.9(4) ? C30 C32 C33 C34 . . . . 177.5(3) ? C32 C33 C34 C35 . . . . -0.2(5) ? C33 C34 C35 C36 . . . . 0.8(5) ? C34 C35 C36 C37 . . . . -0.3(5) ? C35 C36 C37 C32 . . . . -0.8(5) ? C33 C32 C37 C36 . . . . 1.3(4) ? C30 C32 C37 C36 . . . . -177.0(3) ? O1 Co1 O41 Co41 . . . . -8.29(8) ? O61 Co1 O41 Co41 . . . . -95.29(8) ? N1 Co1 O41 Co41 . . . . 170.23(9) ? O9 Co1 O41 Co41 . . . . 79.76(8) ? Co61 Co1 O41 Co41 . . . . -51.85(6) ? Co21 Co1 O41 Co41 . . . . -93.19(9) ? O1 Co1 O41 Co21 . . . . 84.90(8) ? O61 Co1 O41 Co21 . . . . -2.10(8) ? N1 Co1 O41 Co21 . . . . -96.58(9) ? O9 Co1 O41 Co21 . . . . 172.95(8) ? Co41 Co1 O41 Co21 . . . . 93.19(9) ? Co61 Co1 O41 Co21 . . . . 41.34(6) ? O21 Co21 O41 Co1 . . . . -84.93(8) ? O61 Co21 O41 Co1 . . . . 2.11(8) ? O51 Co21 O41 Co1 . . . . -175.91(8) ? N21 Co21 O41 Co1 . . . . 94.25(9) ? Co41 Co21 O41 Co1 . . . . -93.78(9) ? Co61 Co21 O41 Co1 . . . . -41.18(6) ? O21 Co21 O41 Co41 . . . . 8.86(8) ? O61 Co21 O41 Co41 . . . . 95.89(8) ? O51 Co21 O41 Co41 . . . . -82.12(8) ? N21 Co21 O41 Co41 . . . . -171.97(9) ? Co61 Co21 O41 Co41 . . . . 52.60(6) ? Co1 Co21 O41 Co41 . . . . 93.78(9) ? Co1 O41 Co41 O21 . . . . 89.89(8) ? Co21 O41 Co41 O21 . . . . -8.85(8) ? Co1 O41 Co41 O1 . . . . 8.25(8) ? Co21 O41 Co41 O1 . . . . -90.48(8) ? Co1 O41 Co41 O11 . . . . -82.72(8) ? Co21 O41 Co41 O11 . . . . 178.54(8) ? Co1 O41 Co41 O49 . . . . -176.83(8) ? Co21 O41 Co41 O49 . . . . 84.43(8) ? Co21 O41 Co41 Co1 . . . . -98.73(9) ? Co1 O41 Co41 Co21 . . . . 98.73(9) ? Co1 O41 Co41 Co61 . . . . 48.92(6) ? Co21 O41 Co41 Co61 . . . . -49.82(5) ? Co21 O21 Co41 O41 . . . . 8.88(8) ? Co61 O21 Co41 O41 . . . . -84.45(8) ? Co21 O21 Co41 O1 . . . . 95.83(8) ? Co61 O21 Co41 O1 . . . . 2.50(8) ? Co21 O21 Co41 O49 . . . . -77.37(8) ? Co61 O21 Co41 O49 . . . . -170.70(8) ? Co21 O21 Co41 N41 . . . . -169.29(9) ? Co61 O21 Co41 N41 . . . . 97.38(9) ? Co21 O21 Co41 Co1 . . . . 52.07(6) ? Co61 O21 Co41 Co1 . . . . -41.26(6) ? Co61 O21 Co41 Co21 . . . . -93.33(9) ? Co21 O21 Co41 Co61 . . . . 93.33(9) ? Co61 O1 Co41 O41 . . . . 84.76(8) ? Co1 O1 Co41 O41 . . . . -8.13(8) ? Co61 O1 Co41 O21 . . . . -2.52(8) ? Co1 O1 Co41 O21 . . . . -95.40(8) ? Co61 O1 Co41 O11 . . . . 173.86(8) ? Co1 O1 Co41 O11 . . . . 80.97(8) ? Co61 O1 Co41 N41 . . . . -92.40(9) ? Co1 O1 Co41 N41 . . . . 174.72(9) ? Co61 O1 Co41 Co1 . . . . 92.88(9) ? Co61 O1 Co41 Co21 . . . . 40.88(6) ? Co1 O1 Co41 Co21 . . . . -52.00(6) ? Co1 O1 Co41 Co61 . . . . -92.88(9) ? C46 N41 C42 C43 . . . . 2.2(4) ? Co41 N41 C42 C43 . . . . -169.8(2) ? N41 C42 C43 C44 . . . . 0.7(4) ? C42 C43 C44 O47 . . . . 175.6(3) ? C42 C43 C44 C45 . . . . -3.4(4) ? O47 C44 C45 C46 . . . . -175.8(3) ? C43 C44 C45 C46 . . . . 3.3(5) ? C42 N41 C46 C45 . . . . -2.4(4) ? Co41 N41 C46 C45 . . . . 169.4(2) ? C44 C45 C46 N41 . . . . -0.4(5) ? C43 C44 O47 C48 . . . . -1.8(4) ? C45 C44 O47 C48 . . . . 177.2(3) ? Co41 O49 C50 O51 . . . . -6.7(4) ? Co41 O49 C50 C52 . . . . 175.50(16) ? O49 C50 O51 Co21 . . . . 11.6(4) ? C52 C50 O51 Co21 . . . . -170.61(16) ? O51 C50 C52 C57 . . . . -5.4(4) ? O49 C50 C52 C57 . . . . 172.7(3) ? O51 C50 C52 C53 . . . . 176.5(2) ? O49 C50 C52 C53 . . . . -5.5(4) ? C57 C52 C53 C54 . . . . -2.5(4) ? C50 C52 C53 C54 . . . . 175.6(3) ? C52 C53 C54 C55 . . . . 1.7(5) ? C53 C54 C55 C56 . . . . 0.3(6) ? C54 C55 C56 C57 . . . . -1.3(6) ? C55 C56 C57 C52 . . . . 0.4(6) ? C53 C52 C57 C56 . . . . 1.5(5) ? C50 C52 C57 C56 . . . . -176.6(3) ? O21 Co21 O61 Co61 . . . . -7.87(8) ? O41 Co21 O61 Co61 . . . . -94.84(8) ? O29 Co21 O61 Co61 . . . . 79.08(8) ? N21 Co21 O61 Co61 . . . . 169.72(9) ? Co41 Co21 O61 Co61 . . . . -51.58(6) ? Co1 Co21 O61 Co61 . . . . -92.76(9) ? O21 Co21 O61 Co1 . . . . 84.90(8) ? O41 Co21 O61 Co1 . . . . -2.07(7) ? O29 Co21 O61 Co1 . . . . 171.84(8) ? N21 Co21 O61 Co1 . . . . -97.52(9) ? Co41 Co21 O61 Co1 . . . . 41.18(6) ? Co61 Co21 O61 Co1 . . . . 92.76(9) ? O41 Co1 O61 Co61 . . . . 95.45(8) ? O1 Co1 O61 Co61 . . . . 7.82(8) ? N1 Co1 O61 Co61 . . . . -174.45(9) ? O71 Co1 O61 Co61 . . . . -82.06(8) ? Co41 Co1 O61 Co61 . . . . 52.13(6) ? Co21 Co1 O61 Co61 . . . . 93.35(9) ? O41 Co1 O61 Co21 . . . . 2.10(8) ? O1 Co1 O61 Co21 . . . . -85.53(8) ? N1 Co1 O61 Co21 . . . . 92.20(9) ? O71 Co1 O61 Co21 . . . . -175.41(8) ? Co41 Co1 O61 Co21 . . . . -41.22(6) ? Co61 Co1 O61 Co21 . . . . -93.35(9) ? Co1 O1 Co61 O61 . . . . 7.88(8) ? Co41 O1 Co61 O61 . . . . -84.28(8) ? Co1 O1 Co61 O21 . . . . 94.67(8) ? Co41 O1 Co61 O21 . . . . 2.51(8) ? Co1 O1 Co61 N61 . . . . -168.88(9) ? Co41 O1 Co61 N61 . . . . 98.96(9) ? Co1 O1 Co61 O69 . . . . -78.70(8) ? Co41 O1 Co61 O69 . . . . -170.86(8) ? Co41 O1 Co61 Co1 . . . . -92.16(8) ? Co1 O1 Co61 Co21 . . . . 51.48(6) ? Co41 O1 Co61 Co21 . . . . -40.68(6) ? Co1 O1 Co61 Co41 . . . . 92.16(8) ? Co21 O61 Co61 O1 . . . . 89.83(8) ? Co1 O61 Co61 O1 . . . . -7.86(8) ? Co21 O61 Co61 O21 . . . . 7.83(8) ? Co1 O61 Co61 O21 . . . . -89.86(8) ? Co21 O61 Co61 O31 . . . . -81.64(8) ? Co1 O61 Co61 O31 . . . . -179.33(8) ? Co21 O61 Co61 O69 . . . . -178.88(8) ? Co1 O61 Co61 O69 . . . . 83.44(8) ? Co21 O61 Co61 Co1 . . . . 97.69(9) ? Co1 O61 Co61 Co21 . . . . -97.69(9) ? Co21 O61 Co61 Co41 . . . . 48.63(6) ? Co1 O61 Co61 Co41 . . . . -49.06(6) ? Co21 O21 Co61 O1 . . . . -95.66(8) ? Co41 O21 Co61 O1 . . . . -2.53(8) ? Co21 O21 Co61 O61 . . . . -7.85(8) ? Co41 O21 Co61 O61 . . . . 85.28(8) ? Co21 O21 Co61 N61 . . . . 171.89(9) ? Co41 O21 Co61 N61 . . . . -94.98(9) ? Co21 O21 Co61 O31 . . . . 80.56(8) ? Co41 O21 Co61 O31 . . . . 173.69(8) ? Co21 O21 Co61 Co1 . . . . -51.91(6) ? Co41 O21 Co61 Co1 . . . . 41.22(6) ? Co41 O21 Co61 Co21 . . . . 93.13(9) ? Co21 O21 Co61 Co41 . . . . -93.13(9) ? C66 N61 C62 C63 . . . . -1.7(4) ? Co61 N61 C62 C63 . . . . 173.6(2) ? N61 C62 C63 C64 . . . . 0.1(5) ? C62 C63 C64 O67 . . . . -178.0(3) ? C62 C63 C64 C65 . . . . 1.4(4) ? O67 C64 C65 C66 . . . . 178.2(3) ? C63 C64 C65 C66 . . . . -1.2(4) ? C62 N61 C66 C65 . . . . 1.9(4) ? Co61 N61 C66 C65 . . . . -173.4(2) ? C64 C65 C66 N61 . . . . -0.4(4) ? C63 C64 O67 C68 . . . . 0.1(5) ? C65 C64 O67 C68 . . . . -179.3(3) ? Co61 O69 C70 O71 . . . . -0.9(4) ? Co61 O69 C70 C72 . . . . 179.77(18) ? O69 C70 O71 Co1 . . . . 5.7(4) ? C72 C70 O71 Co1 . . . . -174.98(17) ? O71 C70 C72 C77 . . . . 3.4(4) ? O69 C70 C72 C77 . . . . -177.2(3) ? O71 C70 C72 C73 . . . . -175.7(3) ? O69 C70 C72 C73 . . . . 3.7(4) ? C77 C72 C73 C74 . . . . 0.0(4) ? C70 C72 C73 C74 . . . . 179.1(3) ? C72 C73 C74 C75 . . . . 0.4(5) ? C73 C74 C75 C76 . . . . -0.5(5) ? C74 C75 C76 C77 . . . . 0.4(5) ? C75 C76 C77 C72 . . . . 0.0(5) ? C73 C72 C77 C76 . . . . -0.1(5) ? C70 C72 C77 C76 . . . . -179.3(3) ?