#------------------------------------------------------------------------------ #$Date: 2023-01-27 11:23:34 +0200 (Fri, 27 Jan 2023) $ #$Revision: 280634 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106601.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_8106601 loop_ _publ_author_name 'Yuhua, Guo' 'Youzhu, Yu' 'Weiyun, Shi' 'Aimin, Wei' 'Fengli, Wang' _publ_section_title ; Crystal structure of tetrakis(\m3-2-(N-(2-hydroxyethyl)amino)ethoxo)-tetrachloro-tetra-cobalt(II) methanol solvate, C17H44Cl4Co4N4O9 ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 557 _journal_page_last 559 _journal_paper_doi 10.1515/ncrs-2016-0324 _journal_volume 232 _journal_year 2017 _chemical_formula_sum 'C17 H44 Cl4 Co4 N4 O9' _chemical_formula_weight 826.08 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 91.286(13) _cell_angle_beta 91.755(14) _cell_angle_gamma 111.673(13) _cell_formula_units_Z 2 _cell_length_a 10.918(14) _cell_length_b 11.899(15) _cell_length_c 13.327(17) _cell_measurement_reflns_used 7930 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.11 _cell_measurement_theta_min 3.19 _cell_volume 1607(4) _computing_cell_refinement 'Bruker SAINT [9]' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT [9]' _computing_molecular_graphics 'SHELXL-97 [10]' _computing_publication_material 'SHELXL-97 [10]' _computing_structure_refinement 'SHELXL-97 [10]' _computing_structure_solution 'SHELXS-97 [10]' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_unetI/netI 0.0195 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 40621 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 2.438 _exptl_absorpt_coefficient_mu 2.408 _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.707 _exptl_crystal_description block _exptl_crystal_F_000 844 _exptl_crystal_size_max 0.154 _exptl_crystal_size_mid 0.126 _exptl_crystal_size_min 0.095 _refine_diff_density_max 1.281 _refine_diff_density_min -1.263 _refine_diff_density_rms 0.342 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.221 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 6179 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.221 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.7817P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0988 _refine_ls_wR_factor_ref 0.1257 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5670 _reflns_number_total 6179 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 1 in P-1 CELL 0.71073 10.9176 11.8991 13.3269 91.286 91.755 111.673 ZERR 2 0.0143 0.0154 0.0173 0.013 0.014 0.013 LATT 1 SFAC C H N O Cl Co UNIT 34 88 8 18 8 8 OMIT -3.00 52.00 L.S. 40 ACTA bond $H FMAP 2 PLAN 5 HTAB C12 Cl2 HTAB C11 O11_$3 HTAB C11 Cl1_$5 EQIV $5 -x+1, -y+1, -z+1 HTAB C5 Cl1 HTAB C4 Cl4 HTAB C3 Cl2_$4 EQIV $4 -x+1, -y+1, -z HTAB N4 O11_$3 EQIV $3 x+1, y, z HTAB N3 Cl3_$2 EQIV $2 -x+2, -y+2, -z+1 HTAB N2 Cl4_$1 EQIV $1 -x+1, -y+2, -z HTAB N1 O11 HTAB O11 Cl1 size 0.095 0.126 0.154 conf htab 2 TEMP 23.000 WGHT 0.078300 0.781700 FVAR 0.10591 CO1 6 0.747280 0.722619 0.187242 11.00000 0.02289 0.02712 = 0.02644 0.00186 -0.00095 0.00834 CO2 6 0.471575 0.675192 0.278451 11.00000 0.02273 0.02729 = 0.02477 0.00345 -0.00182 0.00576 CO3 6 0.721373 0.863284 0.398421 11.00000 0.02757 0.02589 = 0.02460 0.00139 -0.00589 0.00848 CO4 6 0.645629 0.940540 0.187693 11.00000 0.02621 0.02653 = 0.02680 0.00559 -0.00276 0.00939 O1 4 0.434432 0.483175 0.234258 11.00000 0.04166 0.03388 = 0.04481 -0.00007 -0.00526 0.00961 AFIX 3 H1AA 2 0.481222 0.440055 0.263348 11.00000 -1.20000 AFIX 0 O2 4 0.572861 0.749931 0.149044 11.00000 0.02405 0.02966 = 0.02303 0.00145 -0.00433 0.00860 O3 4 0.554354 0.866803 0.321731 11.00000 0.02690 0.02726 = 0.02537 0.00292 -0.00089 0.01179 O4 4 0.750904 1.129085 0.252602 11.00000 0.05373 0.03684 = 0.06360 0.00214 -0.02034 0.01281 AFIX 3 H4C 2 0.840394 1.160645 0.270812 11.00000 -1.20000 AFIX 0 O5 4 0.658368 0.686994 0.329481 11.00000 0.02687 0.02523 = 0.02426 0.00323 -0.00337 0.00915 O6 4 0.591753 0.806654 0.532075 11.00000 0.04176 0.04832 = 0.03176 0.00508 0.00108 0.01736 AFIX 3 H6C 2 0.515743 0.823264 0.540115 11.00000 -1.20000 AFIX 0 O7 4 0.807577 0.777358 0.031443 11.00000 0.03377 0.05264 = 0.03356 0.00732 0.00174 0.01447 AFIX 3 H7C 2 0.748138 0.777198 -0.020107 11.00000 -1.20000 AFIX 0 O8 4 0.801484 0.900589 0.249746 11.00000 0.02260 0.02695 = 0.03002 0.00474 -0.00273 0.00549 O11 4 0.062199 0.603635 0.319761 11.00000 0.06599 0.10487 = 0.10324 0.01963 -0.00731 0.04176 AFIX 3 H11D 2 0.142619 0.629705 0.340341 11.00000 -1.20000 AFIX 0 N1 3 0.303174 0.629798 0.172384 11.00000 0.02609 0.04425 = 0.03443 0.00028 -0.00294 0.00932 AFIX 3 H1AB 2 0.245414 0.661068 0.197434 11.00000 -1.20000 AFIX 0 N2 3 0.492188 1.014647 0.185520 11.00000 0.04362 0.04263 = 0.03165 0.00447 -0.00499 0.02407 AFIX 3 H1AC 2 0.443188 0.988807 0.127150 11.00000 -1.20000 AFIX 0 N3 3 0.831693 0.787373 0.493461 11.00000 0.03068 0.03371 = 0.03276 0.00358 -0.00842 0.00790 AFIX 3 H1AD 2 0.918603 0.835203 0.491611 11.00000 -1.20000 AFIX 0 N4 3 0.958911 0.770453 0.199887 11.00000 0.02678 0.04018 = 0.04141 0.00793 0.00078 0.01371 AFIX 3 H1AE 2 0.975851 0.717863 0.241497 11.00000 -1.20000 AFIX 0 C1 1 0.332467 0.431092 0.157452 11.00000 0.05162 0.03289 = 0.04863 -0.00367 -0.00675 -0.00103 AFIX 3 H1A 2 0.287617 0.345222 0.167182 11.00000 -1.20000 H1B 2 0.370477 0.441282 0.091862 11.00000 -1.20000 AFIX 0 C2 1 0.235555 0.494810 0.164020 11.00000 0.03404 0.04805 = 0.05659 0.00277 -0.01021 -0.00281 AFIX 3 H2A 2 0.177135 0.473260 0.104490 11.00000 -1.20000 H2B 2 0.182065 0.467110 0.221870 11.00000 -1.20000 AFIX 0 C3 1 0.351147 0.689633 0.076114 11.00000 0.03119 0.04499 = 0.02836 0.00037 -0.00744 0.01356 AFIX 3 H3A 2 0.347757 0.769973 0.077704 11.00000 -1.20000 H3B 2 0.293937 0.643243 0.020594 11.00000 -1.20000 AFIX 0 C4 1 0.492866 0.698859 0.059909 11.00000 0.02940 0.03549 = 0.02342 -0.00034 -0.00440 0.00799 AFIX 3 H4A 2 0.493976 0.619189 0.044529 11.00000 -1.20000 H4B 2 0.527816 0.749689 0.003649 11.00000 -1.20000 AFIX 0 C5 1 0.477836 0.933584 0.359053 11.00000 0.03706 0.03467 = 0.03144 0.00163 0.00369 0.01884 AFIX 3 H5A 2 0.535516 1.007334 0.394163 11.00000 -1.20000 H5B 2 0.414996 0.885454 0.405923 11.00000 -1.20000 AFIX 0 C6 1 0.404481 0.964479 0.270640 11.00000 0.03523 0.04232 = 0.03829 -0.00051 -0.00229 0.02130 AFIX 3 H6A 2 0.331581 0.892069 0.247010 11.00000 -1.20000 H6B 2 0.368181 1.023299 0.293320 11.00000 -1.20000 AFIX 0 C7 1 0.555116 1.148464 0.185371 11.00000 0.06258 0.04099 = 0.05642 0.01390 0.00544 0.02972 AFIX 3 H7A 2 0.488946 1.183184 0.197001 11.00000 -1.20000 H7B 2 0.589876 1.172294 0.119761 11.00000 -1.20000 AFIX 0 C8 1 0.663836 1.197559 0.263329 11.00000 0.07764 0.03577 = 0.06741 0.00282 -0.00813 0.02530 AFIX 3 H8A 2 0.712486 1.282919 0.253909 11.00000 -1.20000 H8B 2 0.628366 1.188259 0.329809 11.00000 -1.20000 AFIX 0 C9 1 0.790164 0.790319 0.598213 11.00000 0.05917 0.05224 = 0.02719 -0.00150 -0.01456 0.02391 AFIX 3 H9A 2 0.826164 0.872939 0.625252 11.00000 -1.20000 H9B 2 0.825374 0.742099 0.639302 11.00000 -1.20000 AFIX 0 C10 1 0.640781 0.742074 0.603327 11.00000 0.06059 0.04742 = 0.02674 0.00730 0.00491 0.02234 AFIX 3 H10A 2 0.604381 0.656004 0.586437 11.00000 -1.20000 H10B 2 0.615611 0.754825 0.670547 11.00000 -1.20000 AFIX 0 C11 1 0.814653 0.664464 0.452521 11.00000 0.03335 0.03625 = 0.03554 0.00702 -0.00478 0.01519 AFIX 3 H11A 2 0.820673 0.615344 0.507201 11.00000 -1.20000 H11B 2 0.884673 0.671314 0.407161 11.00000 -1.20000 AFIX 0 C12 1 0.681846 0.603240 0.396321 11.00000 0.03639 0.02642 = 0.02757 0.00522 -0.00283 0.01219 AFIX 3 H12A 2 0.681457 0.532609 0.358331 11.00000 -1.20000 H12B 2 0.612287 0.576929 0.443981 11.00000 -1.20000 AFIX 0 C13 1 1.003540 0.752913 0.098300 11.00000 0.03091 0.05082 = 0.05080 0.00500 0.00902 0.01758 AFIX 3 H13A 2 0.974840 0.667023 0.081680 11.00000 -1.20000 H13B 2 1.099140 0.786863 0.098590 11.00000 -1.20000 AFIX 0 C14 1 0.947809 0.813426 0.018366 11.00000 0.03849 0.05380 = 0.04033 0.01003 0.01175 0.01526 AFIX 3 H14A 2 0.990659 0.900706 0.025746 11.00000 -1.20000 H14B 2 0.963459 0.788426 -0.048254 11.00000 -1.20000 AFIX 0 C15 1 1.021109 0.895132 0.246929 11.00000 0.02392 0.04500 = 0.04651 -0.00067 -0.00793 0.00738 AFIX 3 H15A 2 1.106429 0.935682 0.218599 11.00000 -1.20000 H15B 2 1.035319 0.889302 0.318519 11.00000 -1.20000 AFIX 0 C16 1 0.935549 0.970738 0.229971 11.00000 0.02393 0.03072 = 0.03987 0.00292 -0.00237 0.00085 AFIX 3 H16A 2 0.967319 1.042476 0.274082 11.00000 -1.20000 H16B 2 0.941289 0.996387 0.161131 11.00000 -1.20000 AFIX 0 CL1 5 0.339967 0.621933 0.424707 11.00000 0.03538 0.04676 = 0.03661 0.01110 0.00648 0.00641 CL2 5 0.698370 0.511795 0.143528 11.00000 0.04684 0.03320 = 0.04380 -0.00569 0.00061 0.01545 CL3 5 0.831903 1.069274 0.464978 11.00000 0.04383 0.03291 = 0.04478 -0.00602 -0.01344 0.00829 CL4 5 0.714105 0.997273 0.016943 11.00000 0.03628 0.04776 = 0.03615 0.01751 0.00286 0.01374 C17 1 -0.029736 0.478836 0.336019 11.00000 0.06688 0.09286 = 0.14166 0.00767 0.01050 0.03590 AFIX 3 H17A 2 -0.115066 0.467146 0.306459 11.00000 -1.50000 H17B 2 0.002834 0.421956 0.305739 11.00000 -1.50000 H17C 2 -0.036726 0.466526 0.406889 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1 in P-1 REM R1 = 0.0308 for 5670 Fo > 4sig(Fo) and 0.0430 for all 6179 data REM 343 parameters refined using 0 restraints END WGHT 0.0783 0.7817 REM Instructions for potential hydrogen bonds HTAB O11 Cl1 HTAB N1 O11 HTAB N2 Cl4_$1 HTAB N3 Cl3_$2 HTAB N4 O11_$3 HTAB C3 Cl2_$4 HTAB C4 Cl4 HTAB C5 Cl1 HTAB C11 Cl1_$5 HTAB C11 O11_$3 HTAB C12 Cl2 REM Highest difference peak 1.281, deepest hole -1.263, 1-sigma level 0.342 Q1 1 0.1381 0.7295 0.3539 11.00000 0.05 1.28 Q2 1 0.8162 1.0776 0.5983 11.00000 0.05 0.76 Q3 1 0.2173 0.9900 0.3079 11.00000 0.05 0.74 Q4 1 1.2142 1.0084 0.2452 11.00000 0.05 0.73 Q5 1 1.1580 0.9637 0.3239 11.00000 0.05 0.73 ; _cod_data_source_file suppl_ncrs-2016-0324_suppl.cif _cod_data_source_block 1 _cod_database_code 8106601 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.708 _shelx_estimated_absorpt_t_max 0.804 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.74728(4) 0.72262(4) 0.18724(3) 0.02577(13) Uani 1 1 d . . . Co2 Co 0.47158(4) 0.67519(4) 0.27845(3) 0.02595(13) Uani 1 1 d . . . Co3 Co 0.72137(4) 0.86328(4) 0.39842(3) 0.02657(13) Uani 1 1 d . . . Co4 Co 0.64563(4) 0.94054(4) 0.18769(3) 0.02663(13) Uani 1 1 d . . . O1 O 0.4344(3) 0.4832(2) 0.23426(19) 0.0415(6) Uani 1 1 d . . . H1AA H 0.4812 0.4401 0.2633 0.050 Uiso 1 1 d R . . O2 O 0.5729(2) 0.74993(19) 0.14904(15) 0.0261(4) Uani 1 1 d . . . O3 O 0.5544(2) 0.86680(18) 0.32173(15) 0.0260(4) Uani 1 1 d . . . O4 O 0.7509(3) 1.1291(2) 0.2526(2) 0.0530(7) Uani 1 1 d . . . H4C H 0.8404 1.1606 0.2708 0.064 Uiso 1 1 d R . . O5 O 0.6584(2) 0.68699(18) 0.32948(15) 0.0257(4) Uani 1 1 d . . . O6 O 0.5918(3) 0.8067(2) 0.53207(17) 0.0404(5) Uani 1 1 d . . . H6C H 0.5157 0.8233 0.5401 0.048 Uiso 1 1 d R . . O7 O 0.8076(2) 0.7774(2) 0.03144(18) 0.0403(6) Uani 1 1 d . . . H7C H 0.7481 0.7772 -0.0201 0.048 Uiso 1 1 d R . . O8 O 0.8015(2) 0.90059(19) 0.24975(16) 0.0276(4) Uani 1 1 d . . . O11 O 0.0622(4) 0.6036(4) 0.3198(3) 0.0885(12) Uani 1 1 d . . . H11D H 0.1426 0.6297 0.3403 0.106 Uiso 1 1 d R . . N1 N 0.3032(3) 0.6298(3) 0.1724(2) 0.0361(6) Uani 1 1 d . . . H1AB H 0.2454 0.6611 0.1974 0.043 Uiso 1 1 d R . . N2 N 0.4922(3) 1.0146(3) 0.1855(2) 0.0371(6) Uani 1 1 d . . . H1AC H 0.4432 0.9888 0.1271 0.044 Uiso 1 1 d R . . N3 N 0.8317(3) 0.7874(2) 0.4935(2) 0.0337(6) Uani 1 1 d . . . H1AD H 0.9186 0.8352 0.4916 0.040 Uiso 1 1 d R . . N4 N 0.9589(3) 0.7705(3) 0.1999(2) 0.0357(6) Uani 1 1 d . . . H1AE H 0.9759 0.7179 0.2415 0.043 Uiso 1 1 d R . . C1 C 0.3325(4) 0.4311(3) 0.1575(3) 0.0494(9) Uani 1 1 d . . . H1A H 0.2876 0.3452 0.1672 0.059 Uiso 1 1 d R . . H1B H 0.3705 0.4413 0.0919 0.059 Uiso 1 1 d R . . C2 C 0.2356(4) 0.4948(4) 0.1640(3) 0.0516(10) Uani 1 1 d . . . H2A H 0.1771 0.4733 0.1045 0.062 Uiso 1 1 d R . . H2B H 0.1821 0.4671 0.2219 0.062 Uiso 1 1 d R . . C3 C 0.3511(3) 0.6896(3) 0.0761(2) 0.0352(7) Uani 1 1 d . . . H3A H 0.3478 0.7700 0.0777 0.042 Uiso 1 1 d R . . H3B H 0.2939 0.6432 0.0206 0.042 Uiso 1 1 d R . . C4 C 0.4929(3) 0.6989(3) 0.0599(2) 0.0307(6) Uani 1 1 d . . . H4A H 0.4940 0.6192 0.0445 0.037 Uiso 1 1 d R . . H4B H 0.5278 0.7497 0.0036 0.037 Uiso 1 1 d R . . C5 C 0.4778(3) 0.9336(3) 0.3591(2) 0.0327(7) Uani 1 1 d . . . H5A H 0.5355 1.0073 0.3942 0.039 Uiso 1 1 d R . . H5B H 0.4150 0.8855 0.4059 0.039 Uiso 1 1 d R . . C6 C 0.4045(3) 0.9645(3) 0.2706(3) 0.0367(7) Uani 1 1 d . . . H6A H 0.3316 0.8921 0.2470 0.044 Uiso 1 1 d R . . H6B H 0.3682 1.0233 0.2933 0.044 Uiso 1 1 d R . . C7 C 0.5551(4) 1.1485(3) 0.1854(3) 0.0501(9) Uani 1 1 d . . . H7A H 0.4889 1.1832 0.1970 0.060 Uiso 1 1 d R . . H7B H 0.5899 1.1723 0.1198 0.060 Uiso 1 1 d R . . C8 C 0.6638(5) 1.1976(4) 0.2633(4) 0.0593(11) Uani 1 1 d . . . H8A H 0.7125 1.2829 0.2539 0.071 Uiso 1 1 d R . . H8B H 0.6284 1.1883 0.3298 0.071 Uiso 1 1 d R . . C9 C 0.7902(4) 0.7903(4) 0.5982(3) 0.0457(9) Uani 1 1 d . . . H9A H 0.8262 0.8729 0.6253 0.055 Uiso 1 1 d R . . H9B H 0.8254 0.7421 0.6393 0.055 Uiso 1 1 d R . . C10 C 0.6408(4) 0.7421(4) 0.6033(3) 0.0441(8) Uani 1 1 d . . . H10A H 0.6044 0.6560 0.5864 0.053 Uiso 1 1 d R . . H10B H 0.6156 0.7548 0.6705 0.053 Uiso 1 1 d R . . C11 C 0.8147(3) 0.6645(3) 0.4525(3) 0.0344(7) Uani 1 1 d . . . H11A H 0.8207 0.6153 0.5072 0.041 Uiso 1 1 d R . . H11B H 0.8847 0.6713 0.4072 0.041 Uiso 1 1 d R . . C12 C 0.6818(3) 0.6032(3) 0.3963(2) 0.0300(6) Uani 1 1 d . . . H12A H 0.6815 0.5326 0.3583 0.036 Uiso 1 1 d R . . H12B H 0.6123 0.5769 0.4440 0.036 Uiso 1 1 d R . . C13 C 1.0035(4) 0.7529(4) 0.0983(3) 0.0433(8) Uani 1 1 d . . . H13A H 0.9748 0.6670 0.0817 0.052 Uiso 1 1 d R . . H13B H 1.0991 0.7869 0.0986 0.052 Uiso 1 1 d R . . C14 C 0.9478(4) 0.8134(4) 0.0184(3) 0.0444(8) Uani 1 1 d . . . H14A H 0.9907 0.9007 0.0257 0.053 Uiso 1 1 d R . . H14B H 0.9635 0.7884 -0.0483 0.053 Uiso 1 1 d R . . C15 C 1.0211(3) 0.8951(3) 0.2469(3) 0.0403(8) Uani 1 1 d . . . H15A H 1.1064 0.9357 0.2186 0.048 Uiso 1 1 d R . . H15B H 1.0353 0.8893 0.3185 0.048 Uiso 1 1 d R . . C16 C 0.9355(3) 0.9707(3) 0.2300(3) 0.0342(7) Uani 1 1 d . . . H16A H 0.9673 1.0425 0.2741 0.041 Uiso 1 1 d R . . H16B H 0.9413 0.9964 0.1611 0.041 Uiso 1 1 d R . . Cl1 Cl 0.33997(8) 0.62193(8) 0.42471(6) 0.0418(2) Uani 1 1 d . . . Cl2 Cl 0.69837(9) 0.51180(7) 0.14353(7) 0.0412(2) Uani 1 1 d . . . Cl3 Cl 0.83190(9) 1.06927(7) 0.46498(7) 0.0427(2) Uani 1 1 d . . . Cl4 Cl 0.71411(8) 0.99727(8) 0.01694(6) 0.0403(2) Uani 1 1 d . . . C17 C -0.0297(6) 0.4788(6) 0.3360(6) 0.098(2) Uani 1 1 d . . . H17A H -0.1151 0.4671 0.3065 0.148 Uiso 1 1 d R . . H17B H 0.0028 0.4220 0.3057 0.148 Uiso 1 1 d R . . H17C H -0.0367 0.4665 0.4069 0.148 Uiso 1 1 d R . . 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 0.0229(2) 0.0271(2) 0.0264(2) 0.00186(16) -0.00095(16) 0.00835(17) Co2 0.0227(2) 0.0273(2) 0.0248(2) 0.00345(16) -0.00182(16) 0.00576(17) Co3 0.0276(2) 0.0259(2) 0.0246(2) 0.00139(16) -0.00589(16) 0.00848(17) Co4 0.0262(2) 0.0265(2) 0.0268(2) 0.00559(16) -0.00276(16) 0.00939(17) O1 0.0417(14) 0.0339(12) 0.0448(14) -0.0001(10) -0.0053(11) 0.0096(10) O2 0.0240(10) 0.0297(10) 0.0230(10) 0.0014(8) -0.0043(8) 0.0086(8) O3 0.0269(10) 0.0273(10) 0.0254(10) 0.0029(8) -0.0009(8) 0.0118(8) O4 0.0537(16) 0.0368(13) 0.0636(18) 0.0021(12) -0.0203(14) 0.0128(12) O5 0.0269(10) 0.0252(10) 0.0243(10) 0.0032(8) -0.0034(8) 0.0091(8) O6 0.0418(14) 0.0483(14) 0.0318(12) 0.0051(10) 0.0011(10) 0.0174(11) O7 0.0338(13) 0.0526(15) 0.0336(12) 0.0073(11) 0.0017(10) 0.0145(11) O8 0.0226(10) 0.0269(10) 0.0300(11) 0.0047(8) -0.0027(8) 0.0055(8) O11 0.066(2) 0.105(3) 0.103(3) 0.020(2) -0.007(2) 0.042(2) N1 0.0261(13) 0.0442(16) 0.0344(14) 0.0003(12) -0.0029(11) 0.0093(12) N2 0.0436(16) 0.0426(16) 0.0317(14) 0.0045(12) -0.0050(12) 0.0241(13) N3 0.0307(14) 0.0337(14) 0.0328(14) 0.0036(11) -0.0084(11) 0.0079(11) N4 0.0268(13) 0.0402(15) 0.0414(15) 0.0079(12) 0.0008(11) 0.0137(12) C1 0.052(2) 0.0329(18) 0.049(2) -0.0037(16) -0.0067(18) -0.0010(16) C2 0.0340(19) 0.048(2) 0.057(2) 0.0028(18) -0.0102(17) -0.0028(16) C3 0.0312(16) 0.0450(18) 0.0284(16) 0.0004(13) -0.0074(13) 0.0136(14) C4 0.0294(15) 0.0355(16) 0.0234(14) -0.0003(12) -0.0044(12) 0.0080(13) C5 0.0371(17) 0.0347(16) 0.0314(16) 0.0016(13) 0.0037(13) 0.0188(14) C6 0.0352(17) 0.0423(18) 0.0383(18) -0.0005(14) -0.0023(14) 0.0213(15) C7 0.063(2) 0.041(2) 0.056(2) 0.0139(17) 0.0054(19) 0.0297(19) C8 0.078(3) 0.036(2) 0.067(3) 0.0028(19) -0.008(2) 0.025(2) C9 0.059(2) 0.052(2) 0.0272(16) -0.0015(15) -0.0146(16) 0.0239(18) C10 0.061(2) 0.047(2) 0.0267(16) 0.0073(14) 0.0049(16) 0.0223(18) C11 0.0333(16) 0.0362(16) 0.0355(17) 0.0070(13) -0.0048(13) 0.0152(14) C12 0.0364(16) 0.0264(14) 0.0276(15) 0.0052(12) -0.0028(12) 0.0122(13) C13 0.0309(17) 0.051(2) 0.051(2) 0.0050(17) 0.0090(15) 0.0176(16) C14 0.0385(19) 0.054(2) 0.0403(19) 0.0100(16) 0.0117(15) 0.0153(17) C15 0.0239(15) 0.0450(19) 0.047(2) -0.0007(15) -0.0079(14) 0.0074(14) C16 0.0239(15) 0.0307(16) 0.0399(18) 0.0029(13) -0.0024(13) 0.0009(12) Cl1 0.0354(4) 0.0468(5) 0.0366(4) 0.0111(4) 0.0065(3) 0.0064(4) Cl2 0.0468(5) 0.0332(4) 0.0438(5) -0.0057(3) 0.0006(4) 0.0155(4) Cl3 0.0438(5) 0.0329(4) 0.0448(5) -0.0060(3) -0.0134(4) 0.0083(3) Cl4 0.0363(4) 0.0478(5) 0.0361(4) 0.0175(4) 0.0029(3) 0.0137(4) C17 0.067(4) 0.093(4) 0.142(6) 0.008(4) 0.011(4) 0.036(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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 Co1 O8 81.83(9) . . O2 Co1 O5 81.77(10) . . O8 Co1 O5 78.96(9) . . O2 Co1 N4 155.32(10) . . O8 Co1 N4 81.22(10) . . O5 Co1 N4 112.24(11) . . O2 Co1 O7 86.26(10) . . O8 Co1 O7 96.18(11) . . O5 Co1 O7 167.59(9) . . N4 Co1 O7 77.90(10) . . O2 Co1 Cl2 104.50(8) . . O8 Co1 Cl2 170.17(6) . . O5 Co1 Cl2 94.34(7) . . N4 Co1 Cl2 94.89(8) . . O7 Co1 Cl2 91.78(9) . . O5 Co2 O2 82.72(11) . . O5 Co2 O3 81.12(9) . . O2 Co2 O3 78.57(10) . . O5 Co2 N1 156.00(10) . . O2 Co2 N1 81.15(13) . . O3 Co2 N1 112.70(10) . . O5 Co2 O1 86.60(9) . . O2 Co2 O1 95.82(10) . . O3 Co2 O1 167.03(9) . . N1 Co2 O1 77.52(11) . . O5 Co2 Cl1 104.17(10) . . O2 Co2 Cl1 168.69(6) . . O3 Co2 Cl1 93.47(7) . . N1 Co2 Cl1 94.77(13) . . O1 Co2 Cl1 93.57(8) . . O3 Co3 O5 82.42(9) . . O3 Co3 N3 155.51(10) . . O5 Co3 N3 81.11(12) . . O3 Co3 O8 81.58(11) . . O5 Co3 O8 77.84(10) . . N3 Co3 O8 112.26(12) . . O3 Co3 O6 85.88(13) . . O5 Co3 O6 95.35(10) . . N3 Co3 O6 77.78(13) . . O8 Co3 O6 166.39(9) . . O3 Co3 Cl3 104.10(8) . . O5 Co3 Cl3 169.60(7) . . N3 Co3 Cl3 95.00(11) . . O8 Co3 Cl3 94.92(8) . . O6 Co3 Cl3 93.23(9) . . O8 Co4 O3 82.93(11) . . O8 Co4 O2 81.40(10) . . O3 Co4 O2 78.90(10) . . O8 Co4 N2 156.09(11) . . O3 Co4 N2 81.46(11) . . O2 Co4 N2 112.99(12) . . O8 Co4 O4 86.45(12) . . O3 Co4 O4 95.79(12) . . O2 Co4 O4 167.23(9) . . N2 Co4 O4 77.26(14) . . O8 Co4 Cl4 103.16(9) . . O3 Co4 Cl4 169.18(6) . . O2 Co4 Cl4 93.05(8) . . N2 Co4 Cl4 95.29(9) . . O4 Co4 Cl4 93.53(10) . . C1 O1 Co2 114.8(2) . . C1 O1 H1AA 122.5 . . Co2 O1 H1AA 122.6 . . C4 O2 Co1 123.67(19) . . C4 O2 Co2 110.76(19) . . Co1 O2 Co2 96.58(11) . . C4 O2 Co4 122.64(17) . . Co1 O2 Co4 96.70(10) . . Co2 O2 Co4 101.72(10) . . C5 O3 Co3 122.7(2) . . C5 O3 Co4 110.82(18) . . Co3 O3 Co4 97.50(12) . . C5 O3 Co2 123.9(2) . . Co3 O3 Co2 96.46(9) . . Co4 O3 Co2 100.64(10) . . C8 O4 Co4 113.1(3) . . C8 O4 H4C 123.4 . . Co4 O4 H4C 123.5 . . C12 O5 Co2 124.06(18) . . C12 O5 Co3 110.85(19) . . Co2 O5 Co3 97.78(9) . . C12 O5 Co1 121.57(19) . . Co2 O5 Co1 96.17(11) . . Co3 O5 Co1 102.09(10) . . C10 O6 Co3 112.3(2) . . C10 O6 H6C 123.9 . . Co3 O6 H6C 123.8 . . C14 O7 Co1 113.7(2) . . C14 O7 H7C 123.1 . . Co1 O7 H7C 123.2 . . C16 O8 Co4 121.80(19) . . C16 O8 Co1 110.32(19) . . Co4 O8 Co1 98.16(10) . . C16 O8 Co3 125.32(19) . . Co4 O8 Co3 95.50(11) . . Co1 O8 Co3 100.91(10) . . C17 O11 H11D 122.5 . . C3 N1 C2 115.2(3) . . C3 N1 Co2 108.1(2) . . C2 N1 Co2 108.8(2) . . C3 N1 H1AB 108.2 . . C2 N1 H1AB 108.1 . . Co2 N1 H1AB 108.3 . . C7 N2 C6 115.7(3) . . C7 N2 Co4 108.5(2) . . C6 N2 Co4 108.43(19) . . C7 N2 H1AC 108.1 . . C6 N2 H1AC 108.0 . . Co4 N2 H1AC 108.0 . . C9 N3 C11 114.7(3) . . C9 N3 Co3 108.6(2) . . C11 N3 Co3 109.1(2) . . C9 N3 H1AD 108.1 . . C11 N3 H1AD 108.1 . . Co3 N3 H1AD 108.1 . . C13 N4 C15 115.9(3) . . C13 N4 Co1 107.4(2) . . C15 N4 Co1 108.86(19) . . C13 N4 H1AE 108.1 . . C15 N4 H1AE 108.1 . . Co1 N4 H1AE 108.2 . . O1 C1 C2 108.1(3) . . O1 C1 H1A 110.2 . . C2 C1 H1A 110.0 . . O1 C1 H1B 110.0 . . C2 C1 H1B 110.2 . . H1A C1 H1B 108.4 . . N1 C2 C1 112.3(3) . . N1 C2 H2A 109.0 . . C1 C2 H2A 109.0 . . N1 C2 H2B 109.3 . . C1 C2 H2B 109.2 . . H2A C2 H2B 107.8 . . N1 C3 C4 110.7(2) . . N1 C3 H3A 109.5 . . C4 C3 H3A 109.6 . . N1 C3 H3B 109.5 . . C4 C3 H3B 109.5 . . H3A C3 H3B 108.1 . . O2 C4 C3 109.4(3) . . O2 C4 H4A 109.9 . . C3 C4 H4A 109.9 . . O2 C4 H4B 109.8 . . C3 C4 H4B 109.7 . . H4A C4 H4B 108.3 . . O3 C5 C6 109.1(3) . . O3 C5 H5A 109.8 . . C6 C5 H5A 109.9 . . O3 C5 H5B 109.9 . . C6 C5 H5B 109.8 . . H5A C5 H5B 108.3 . . N2 C6 C5 112.3(3) . . N2 C6 H6A 109.1 . . C5 C6 H6A 109.2 . . N2 C6 H6B 109.1 . . C5 C6 H6B 109.2 . . H6A C6 H6B 107.9 . . N2 C7 C8 112.3(3) . . N2 C7 H7A 109.2 . . C8 C7 H7A 109.2 . . N2 C7 H7B 109.0 . . C8 C7 H7B 109.2 . . H7A C7 H7B 107.9 . . O4 C8 C7 107.3(3) . . O4 C8 H8A 110.3 . . C7 C8 H8A 110.2 . . O4 C8 H8B 110.3 . . C7 C8 H8B 110.2 . . H8A C8 H8B 108.5 . . N3 C9 C10 111.5(3) . . N3 C9 H9A 109.3 . . C10 C9 H9A 109.2 . . N3 C9 H9B 109.4 . . C10 C9 H9B 109.4 . . H9A C9 H9B 108.0 . . O6 C10 C9 107.4(3) . . O6 C10 H10A 110.2 . . C9 C10 H10A 110.1 . . O6 C10 H10B 110.2 . . C9 C10 H10B 110.3 . . H10A C10 H10B 108.5 . . N3 C11 C12 111.9(3) . . N3 C11 H11A 108.8 . . C12 C11 H11A 108.9 . . N3 C11 H11B 109.2 . . C12 C11 H11B 109.1 . . H11A C11 H11B 108.8 . . O5 C12 C11 109.6(2) . . O5 C12 H12A 109.8 . . C11 C12 H12A 109.8 . . O5 C12 H12B 109.7 . . C11 C12 H12B 109.7 . . H12A C12 H12B 108.3 . . N4 C13 C14 111.3(3) . . N4 C13 H13A 109.3 . . C14 C13 H13A 109.3 . . N4 C13 H13B 109.5 . . C14 C13 H13B 109.3 . . H13A C13 H13B 108.0 . . O7 C14 C13 108.1(3) . . O7 C14 H14A 110.2 . . C13 C14 H14A 110.0 . . O7 C14 H14B 110.0 . . C13 C14 H14B 110.2 . . H14A C14 H14B 108.4 . . N4 C15 C16 112.1(3) . . N4 C15 H15A 109.1 . . C16 C15 H15A 109.2 . . N4 C15 H15B 109.3 . . C16 C15 H15B 109.2 . . H15A C15 H15B 107.9 . . O8 C16 C15 109.8(3) . . O8 C16 H16A 109.7 . . C15 C16 H16A 109.7 . . O8 C16 H16B 109.6 . . C15 C16 H16B 109.7 . . H16A C16 H16B 108.2 . . O11 C17 H17A 109.6 . . O11 C17 H17B 109.8 . . H17A C17 H17B 109.5 . . O11 C17 H17C 109.1 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O2 2.097(3) . Co1 O8 2.120(3) . Co1 O5 2.135(3) . Co1 N4 2.166(4) . Co1 O7 2.235(3) . Co1 Cl2 2.417(3) . Co2 O5 2.083(3) . Co2 O2 2.109(3) . Co2 O3 2.176(3) . Co2 N1 2.178(3) . Co2 O1 2.230(4) . Co2 Cl1 2.412(3) . Co3 O3 2.077(3) . Co3 O5 2.128(3) . Co3 N3 2.152(3) . Co3 O8 2.179(3) . Co3 O6 2.266(3) . Co3 Cl3 2.430(3) . Co4 O8 2.082(3) . Co4 O3 2.118(3) . Co4 O2 2.152(3) . Co4 N2 2.162(4) . Co4 O4 2.247(4) . Co4 Cl4 2.448(3) . O1 C1 1.436(5) . O1 H1AA 0.9300 . O2 C4 1.434(4) . O3 C5 1.440(4) . O4 C8 1.471(5) . O4 H4C 0.9300 . O5 C12 1.438(3) . O6 C10 1.444(4) . O6 H6C 0.9300 . O7 C14 1.447(5) . O7 H7C 0.9300 . O8 C16 1.428(4) . O11 C17 1.479(7) . O11 H11D 0.8501 . N1 C3 1.495(4) . N1 C2 1.499(5) . N1 H1AB 0.9100 . N2 C7 1.483(5) . N2 C6 1.495(5) . N2 H1AC 0.9100 . N3 C9 1.485(5) . N3 C11 1.493(5) . N3 H1AD 0.9100 . N4 C13 1.489(5) . N4 C15 1.498(5) . N4 H1AE 0.9100 . C1 C2 1.516(6) . C1 H1A 0.9700 . C1 H1B 0.9699 . C2 H2A 0.9701 . C2 H2B 0.9700 . C3 C4 1.533(5) . C3 H3A 0.9700 . C3 H3B 0.9700 . C4 H4A 0.9699 . C4 H4B 0.9700 . C5 C6 1.531(5) . C5 H5A 0.9700 . C5 H5B 0.9700 . C6 H6A 0.9700 . C6 H6B 0.9701 . C7 C8 1.488(7) . C7 H7A 0.9701 . C7 H7B 0.9700 . C8 H8A 0.9700 . C8 H8B 0.9700 . C9 C10 1.520(6) . C9 H9A 0.9700 . C9 H9B 0.9700 . C10 H10A 0.9701 . C10 H10B 0.9700 . C11 C12 1.524(5) . C11 H11A 0.9600 . C11 H11B 0.9700 . C12 H12A 0.9700 . C12 H12B 0.9701 . C13 C14 1.530(5) . C13 H13A 0.9700 . C13 H13B 0.9700 . C14 H14A 0.9700 . C14 H14B 0.9700 . C15 C16 1.533(5) . C15 H15A 0.9699 . C15 H15B 0.9700 . C16 H16A 0.9700 . C16 H16B 0.9699 . C17 H17A 0.9601 . C17 H17B 0.9600 . C17 H17C 0.9600 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C12 H12A Cl2 0.97 2.89 3.547(5) 126.4 . C11 H11B O11 0.97 2.65 3.555(6) 155.8 1_655 C11 H11A Cl1 0.96 2.90 3.648(5) 135.3 2_666 C5 H5B Cl1 0.97 2.95 3.590(5) 124.3 . C4 H4B Cl4 0.97 2.89 3.551(5) 125.9 . C3 H3B Cl2 0.97 2.85 3.638(5) 138.7 2_665 N4 H1AE O11 0.91 2.18 3.074(5) 165.4 1_655 N3 H1AD Cl3 0.91 2.58 3.451(5) 161.7 2_776 N2 H1AC Cl4 0.91 2.59 3.427(4) 154.1 2_675 N1 H1AB O11 0.91 2.52 3.258(6) 138.2 . O11 H11D Cl1 0.85 2.43 3.231(5) 156.7 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O5 Co2 O1 C1 -157.4(2) . . . . O2 Co2 O1 C1 -75.1(3) . . . . O3 Co2 O1 C1 -138.7(4) . . . . N1 Co2 O1 C1 4.5(2) . . . . Cl1 Co2 O1 C1 98.6(3) . . . . O8 Co1 O2 C4 147.2(2) . . . . O5 Co1 O2 C4 -132.8(2) . . . . N4 Co1 O2 C4 100.2(3) . . . . O7 Co1 O2 C4 50.4(2) . . . . Cl2 Co1 O2 C4 -40.4(2) . . . . O8 Co1 O2 Co2 -92.39(11) . . . . O5 Co1 O2 Co2 -12.45(8) . . . . N4 Co1 O2 Co2 -139.4(2) . . . . O7 Co1 O2 Co2 170.81(10) . . . . Cl2 Co1 O2 Co2 79.93(10) . . . . O8 Co1 O2 Co4 10.29(8) . . . . O5 Co1 O2 Co4 90.23(9) . . . . N4 Co1 O2 Co4 -36.7(3) . . . . O7 Co1 O2 Co4 -86.51(10) . . . . Cl2 Co1 O2 Co4 -177.39(5) . . . . O5 Co2 O2 C4 142.6(2) . . . . O3 Co2 O2 C4 -135.07(19) . . . . N1 Co2 O2 C4 -19.60(19) . . . . O1 Co2 O2 C4 56.8(2) . . . . Cl1 Co2 O2 C4 -89.1(4) . . . . O5 Co2 O2 Co1 12.74(9) . . . . O3 Co2 O2 Co1 95.09(10) . . . . N1 Co2 O2 Co1 -149.44(12) . . . . O1 Co2 O2 Co1 -73.07(10) . . . . Cl1 Co2 O2 Co1 141.0(3) . . . . O5 Co2 O2 Co4 -85.53(10) . . . . O3 Co2 O2 Co4 -3.18(8) . . . . N1 Co2 O2 Co4 112.29(11) . . . . O1 Co2 O2 Co4 -171.34(9) . . . . Cl1 Co2 O2 Co4 42.8(4) . . . . O8 Co4 O2 C4 -148.1(2) . . . . O3 Co4 O2 C4 127.5(2) . . . . N2 Co4 O2 C4 51.9(2) . . . . O4 Co4 O2 C4 -166.1(4) . . . . Cl4 Co4 O2 C4 -45.2(2) . . . . O8 Co4 O2 Co1 -10.49(8) . . . . O3 Co4 O2 Co1 -94.92(11) . . . . N2 Co4 O2 Co1 -170.57(9) . . . . O4 Co4 O2 Co1 -28.6(5) . . . . Cl4 Co4 O2 Co1 92.37(8) . . . . O8 Co4 O2 Co2 87.68(12) . . . . O3 Co4 O2 Co2 3.26(8) . . . . N2 Co4 O2 Co2 -72.40(12) . . . . O4 Co4 O2 Co2 69.6(5) . . . . Cl4 Co4 O2 Co2 -169.45(7) . . . . O5 Co3 O3 C5 148.8(2) . . . . N3 Co3 O3 C5 100.7(3) . . . . O8 Co3 O3 C5 -132.5(2) . . . . O6 Co3 O3 C5 52.8(2) . . . . Cl3 Co3 O3 C5 -39.5(2) . . . . O5 Co3 O3 Co4 -90.56(11) . . . . N3 Co3 O3 Co4 -138.6(2) . . . . O8 Co3 O3 Co4 -11.81(8) . . . . O6 Co3 O3 Co4 173.48(9) . . . . Cl3 Co3 O3 Co4 81.18(9) . . . . O5 Co3 O3 Co2 11.11(8) . . . . N3 Co3 O3 Co2 -36.9(3) . . . . O8 Co3 O3 Co2 89.86(9) . . . . O6 Co3 O3 Co2 -84.85(10) . . . . Cl3 Co3 O3 Co2 -177.15(5) . . . . O8 Co4 O3 C5 141.6(2) . . . . O2 Co4 O3 C5 -135.8(2) . . . . N2 Co4 O3 C5 -20.3(2) . . . . O4 Co4 O3 C5 55.9(2) . . . . Cl4 Co4 O3 C5 -93.4(4) . . . . O8 Co4 O3 Co3 12.33(9) . . . . O2 Co4 O3 Co3 94.91(10) . . . . N2 Co4 O3 Co3 -149.50(12) . . . . O4 Co4 O3 Co3 -73.35(11) . . . . Cl4 Co4 O3 Co3 137.3(3) . . . . O8 Co4 O3 Co2 -85.72(10) . . . . O2 Co4 O3 Co2 -3.15(7) . . . . N2 Co4 O3 Co2 112.44(13) . . . . O4 Co4 O3 Co2 -171.40(10) . . . . Cl4 Co4 O3 Co2 39.3(4) . . . . O5 Co2 O3 C5 -148.3(2) . . . . O2 Co2 O3 C5 127.4(2) . . . . N1 Co2 O3 C5 52.1(2) . . . . O1 Co2 O3 C5 -167.3(3) . . . . Cl1 Co2 O3 C5 -44.5(2) . . . . O5 Co2 O3 Co3 -11.39(8) . . . . O2 Co2 O3 Co3 -95.69(12) . . . . N1 Co2 O3 Co3 -170.93(9) . . . . O1 Co2 O3 Co3 -30.3(4) . . . . Cl1 Co2 O3 Co3 92.42(11) . . . . O5 Co2 O3 Co4 87.52(11) . . . . O2 Co2 O3 Co4 3.21(8) . . . . N1 Co2 O3 Co4 -72.02(14) . . . . O1 Co2 O3 Co4 68.6(4) . . . . Cl1 Co2 O3 Co4 -168.67(7) . . . . O8 Co4 O4 C8 -159.8(3) . . . . O3 Co4 O4 C8 -77.2(3) . . . . O2 Co4 O4 C8 -141.9(4) . . . . N2 Co4 O4 C8 2.6(3) . . . . Cl4 Co4 O4 C8 97.2(3) . . . . O2 Co2 O5 C12 -147.6(2) . . . . O3 Co2 O5 C12 132.9(2) . . . . N1 Co2 O5 C12 -99.6(3) . . . . O1 Co2 O5 C12 -51.3(2) . . . . Cl1 Co2 O5 C12 41.5(2) . . . . O2 Co2 O5 Co3 90.65(11) . . . . O3 Co2 O5 Co3 11.15(8) . . . . N1 Co2 O5 Co3 138.7(2) . . . . O1 Co2 O5 Co3 -173.04(9) . . . . Cl1 Co2 O5 Co3 -80.22(9) . . . . O2 Co2 O5 Co1 -12.49(8) . . . . O3 Co2 O5 Co1 -91.99(9) . . . . N1 Co2 O5 Co1 35.6(3) . . . . O1 Co2 O5 Co1 83.82(10) . . . . Cl1 Co2 O5 Co1 176.64(5) . . . . O3 Co3 O5 C12 -142.70(19) . . . . N3 Co3 O5 C12 19.12(19) . . . . O8 Co3 O5 C12 134.3(2) . . . . O6 Co3 O5 C12 -57.6(2) . . . . Cl3 Co3 O5 C12 87.8(4) . . . . O3 Co3 O5 Co2 -11.64(8) . . . . N3 Co3 O5 Co2 150.18(11) . . . . O8 Co3 O5 Co2 -94.61(11) . . . . O6 Co3 O5 Co2 73.47(12) . . . . Cl3 Co3 O5 Co2 -141.1(3) . . . . O3 Co3 O5 Co1 86.41(12) . . . . N3 Co3 O5 Co1 -111.76(14) . . . . O8 Co3 O5 Co1 3.45(8) . . . . O6 Co3 O5 Co1 171.53(9) . . . . Cl3 Co3 O5 Co1 -43.1(4) . . . . O2 Co1 O5 C12 149.3(2) . . . . O8 Co1 O5 C12 -127.5(2) . . . . N4 Co1 O5 C12 -51.9(2) . . . . O7 Co1 O5 C12 164.6(4) . . . . Cl2 Co1 O5 C12 45.2(2) . . . . O2 Co1 O5 Co2 12.60(9) . . . . O8 Co1 O5 Co2 95.82(9) . . . . N4 Co1 O5 Co2 171.47(9) . . . . O7 Co1 O5 Co2 27.9(4) . . . . Cl2 Co1 O5 Co2 -91.45(7) . . . . O2 Co1 O5 Co3 -86.75(11) . . . . O8 Co1 O5 Co3 -3.53(8) . . . . N4 Co1 O5 Co3 72.12(12) . . . . O7 Co1 O5 Co3 -71.4(4) . . . . Cl2 Co1 O5 Co3 169.21(7) . . . . O3 Co3 O6 C10 156.3(2) . . . . O5 Co3 O6 C10 74.4(2) . . . . N3 Co3 O6 C10 -5.3(2) . . . . O8 Co3 O6 C10 133.5(4) . . . . Cl3 Co3 O6 C10 -99.8(2) . . . . O2 Co1 O7 C14 161.5(2) . . . . O8 Co1 O7 C14 80.2(2) . . . . O5 Co1 O7 C14 146.4(4) . . . . N4 Co1 O7 C14 0.6(2) . . . . Cl2 Co1 O7 C14 -94.0(2) . . . . O3 Co4 O8 C16 -149.7(2) . . . . O2 Co4 O8 C16 130.5(2) . . . . N2 Co4 O8 C16 -100.2(3) . . . . O4 Co4 O8 C16 -53.4(2) . . . . Cl4 Co4 O8 C16 39.4(2) . . . . O3 Co4 O8 Co1 90.19(11) . . . . O2 Co4 O8 Co1 10.41(8) . . . . N2 Co4 O8 Co1 139.7(2) . . . . O4 Co4 O8 Co1 -173.53(10) . . . . Cl4 Co4 O8 Co1 -80.73(9) . . . . O3 Co4 O8 Co3 -11.70(8) . . . . O2 Co4 O8 Co3 -91.48(9) . . . . N2 Co4 O8 Co3 37.8(3) . . . . O4 Co4 O8 Co3 84.58(11) . . . . Cl4 Co4 O8 Co3 177.38(5) . . . . O2 Co1 O8 C16 -139.1(2) . . . . O5 Co1 O8 C16 137.80(19) . . . . N4 Co1 O8 C16 22.95(19) . . . . O7 Co1 O8 C16 -53.75(19) . . . . Cl2 Co1 O8 C16 90.2(4) . . . . O2 Co1 O8 Co4 -10.68(8) . . . . O5 Co1 O8 Co4 -93.83(12) . . . . N4 Co1 O8 Co4 151.32(11) . . . . O7 Co1 O8 Co4 74.63(12) . . . . Cl2 Co1 O8 Co4 -141.4(3) . . . . O2 Co1 O8 Co3 86.58(11) . . . . O5 Co1 O8 Co3 3.43(8) . . . . N4 Co1 O8 Co3 -111.42(11) . . . . O7 Co1 O8 Co3 171.88(9) . . . . Cl2 Co1 O8 Co3 -44.2(4) . . . . O3 Co3 O8 C16 147.8(2) . . . . O5 Co3 O8 C16 -128.2(2) . . . . N3 Co3 O8 C16 -53.2(3) . . . . O6 Co3 O8 C16 170.8(3) . . . . Cl3 Co3 O8 C16 44.2(2) . . . . O3 Co3 O8 Co4 11.97(8) . . . . O5 Co3 O8 Co4 95.97(11) . . . . N3 Co3 O8 Co4 170.95(9) . . . . O6 Co3 O8 Co4 35.0(4) . . . . Cl3 Co3 O8 Co4 -91.59(10) . . . . O3 Co3 O8 Co1 -87.46(10) . . . . O5 Co3 O8 Co1 -3.46(8) . . . . N3 Co3 O8 Co1 71.52(13) . . . . O6 Co3 O8 Co1 -64.4(4) . . . . Cl3 Co3 O8 Co1 168.98(7) . . . . O5 Co2 N1 C3 -55.7(4) . . . . O2 Co2 N1 C3 -7.4(2) . . . . O3 Co2 N1 C3 66.2(2) . . . . O1 Co2 N1 C3 -105.4(2) . . . . Cl1 Co2 N1 C3 162.0(2) . . . . O5 Co2 N1 C2 70.1(3) . . . . O2 Co2 N1 C2 118.4(2) . . . . O3 Co2 N1 C2 -168.0(2) . . . . O1 Co2 N1 C2 20.4(2) . . . . Cl1 Co2 N1 C2 -72.2(2) . . . . O8 Co4 N2 C7 71.4(3) . . . . O3 Co4 N2 C7 121.2(2) . . . . O2 Co4 N2 C7 -164.8(2) . . . . O4 Co4 N2 C7 23.2(2) . . . . Cl4 Co4 N2 C7 -69.2(2) . . . . O8 Co4 N2 C6 -54.9(4) . . . . O3 Co4 N2 C6 -5.2(2) . . . . O2 Co4 N2 C6 68.9(2) . . . . O4 Co4 N2 C6 -103.1(2) . . . . Cl4 Co4 N2 C6 164.4(2) . . . . O3 Co3 N3 C9 -71.3(3) . . . . O5 Co3 N3 C9 -119.5(2) . . . . O8 Co3 N3 C9 167.6(2) . . . . O6 Co3 N3 C9 -22.1(2) . . . . Cl3 Co3 N3 C9 70.2(2) . . . . O3 Co3 N3 C11 54.3(4) . . . . O5 Co3 N3 C11 6.1(2) . . . . O8 Co3 N3 C11 -66.8(2) . . . . O6 Co3 N3 C11 103.5(2) . . . . Cl3 Co3 N3 C11 -164.2(2) . . . . O2 Co1 N4 C13 -77.3(3) . . . . O8 Co1 N4 C13 -124.4(2) . . . . O5 Co1 N4 C13 161.4(2) . . . . O7 Co1 N4 C13 -26.1(2) . . . . Cl2 Co1 N4 C13 64.7(2) . . . . O2 Co1 N4 C15 49.0(4) . . . . O8 Co1 N4 C15 1.9(2) . . . . O5 Co1 N4 C15 -72.3(2) . . . . O7 Co1 N4 C15 100.2(2) . . . . Cl2 Co1 N4 C15 -169.0(2) . . . . Co2 O1 C1 C2 -27.8(4) . . . . C3 N1 C2 C1 78.3(4) . . . . Co2 N1 C2 C1 -43.2(4) . . . . O1 C1 C2 N1 47.0(4) . . . . C2 N1 C3 C4 -90.3(3) . . . . Co2 N1 C3 C4 31.7(3) . . . . Co1 O2 C4 C3 155.97(19) . . . . Co2 O2 C4 C3 42.4(3) . . . . Co4 O2 C4 C3 -77.7(3) . . . . N1 C3 C4 O2 -49.9(4) . . . . Co3 O3 C5 C6 155.2(2) . . . . Co4 O3 C5 C6 41.0(3) . . . . Co2 O3 C5 C6 -78.5(3) . . . . C7 N2 C6 C5 -93.3(3) . . . . Co4 N2 C6 C5 28.8(3) . . . . O3 C5 C6 N2 -47.0(4) . . . . C6 N2 C7 C8 73.8(4) . . . . Co4 N2 C7 C8 -48.2(4) . . . . Co4 O4 C8 C7 -27.6(4) . . . . N2 C7 C8 O4 50.1(5) . . . . C11 N3 C9 C10 -74.9(4) . . . . Co3 N3 C9 C10 47.4(3) . . . . Co3 O6 C10 C9 30.6(3) . . . . N3 C9 C10 O6 -52.1(4) . . . . C9 N3 C11 C12 92.7(3) . . . . Co3 N3 C11 C12 -29.3(3) . . . . Co2 O5 C12 C11 -155.7(2) . . . . Co3 O5 C12 C11 -40.1(3) . . . . Co1 O5 C12 C11 79.7(3) . . . . N3 C11 C12 O5 46.6(4) . . . . C15 N4 C13 C14 -73.0(4) . . . . Co1 N4 C13 C14 49.0(3) . . . . Co1 O7 C14 C13 24.4(4) . . . . N4 C13 C14 O7 -48.9(4) . . . . C13 N4 C15 C16 96.2(3) . . . . Co1 N4 C15 C16 -25.0(3) . . . . Co4 O8 C16 C15 -156.9(2) . . . . Co1 O8 C16 C15 -42.8(3) . . . . Co3 O8 C16 C15 77.8(3) . . . . N4 C15 C16 O8 45.7(4) . . . .