#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:04:51 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049604.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_7049604
loop_
_publ_author_name
'Ambrose, Kenson'
'Robertson, Katherine N.'
'Kozak, Christopher M.'
_publ_section_title
;
 Cobalt amino-bis(phenolate) complexes for coupling and copolymerization
 of epoxides with carbon dioxide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6248
_journal_page_last               6260
_journal_paper_doi               10.1039/c9dt00996e
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C60 H42 Cl12 Co3 N6 O6, 3K, 3(C2 H3 O2), H2 O'
_chemical_formula_sum            'C66 H53 Cl12 Co3 K3 N6 O13'
_chemical_formula_weight         1857.63
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-17
_audit_creation_method           'by CrystalStructure 3.8'
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.863(3)
_cell_length_b                   21.863(3)
_cell_length_c                   58.231(8)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      17.56
_cell_measurement_theta_min      2.20
_cell_volume                     27834(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            90364
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        19.556
_diffrn_reflns_theta_max         19.556
_diffrn_reflns_theta_min         1.165
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_description       'rhombohedral plate'
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.063(9)
_refine_ls_extinction_coef       0.00044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         10617
_refine_ls_number_restraints     2671
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+53.4088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                6446
_reflns_number_total             10617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00996e2.cif
_cod_data_source_block           Cmpd3
_cod_depositor_comments
'Adding full bibliography for 7049604--7049605.cif.'
_cod_original_cell_volume        27833(9)
_cod_database_code               7049604
_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   0.792
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.71277(13) 0.53388(12) 0.27861(5) 0.0975(10) Uani 1 1 d . U
Co2 Co 0.84579(13) 0.43818(12) 0.18178(5) 0.1013(10) Uani 1 1 d . U
Co3 Co 0.73797(13) 0.21839(12) 0.15679(5) 0.1006(10) Uani 1 1 d . U
K1 K 0.73274(18) 0.41657(18) 0.23087(7) 0.0844(13) Uani 1 1 d . U
K2 K 0.85437(19) 0.27698(19) 0.19300(7) 0.0894(14) Uani 1 1 d . U
K3 K 0.7375(2) 0.38233(19) 0.30044(7) 0.0971(15) Uani 1 1 d . U
Cl1 Cl 0.6407(3) 0.4571(3) 0.34719(10) 0.134(2) Uani 1 1 d . U
Cl2 Cl 0.7176(5) 0.6559(4) 0.39364(14) 0.222(4) Uani 1 1 d . U
Cl3 Cl 0.8718(2) 0.4095(2) 0.25068(9) 0.1092(18) Uani 1 1 d . U
Cl4 Cl 1.0379(4) 0.5868(4) 0.25905(19) 0.224(4) Uani 1 1 d . U
Cl5 Cl 0.9685(3) 0.2970(3) 0.22449(11) 0.132(2) Uani 1 1 d . U
Cl6 Cl 1.1538(4) 0.4590(4) 0.2272(2) 0.236(4) Uani 1 1 d . U
Cl7 Cl 0.6673(2) 0.5362(2) 0.20554(8) 0.0931(16) Uani 1 1 d . U
Cl8 Cl 0.7774(4) 0.7546(3) 0.21438(12) 0.161(3) Uani 1 1 d . U
Cl9 Cl 0.5565(3) 0.1169(3) 0.18621(12) 0.135(2) Uani 1 1 d . U
Cl10 Cl 0.4396(4) 0.1356(4) 0.10681(15) 0.207(4) Uani 1 1 d . U
Cl11 Cl 0.9500(3) 0.2173(4) 0.15387(12) 0.165(3) Uani 1 1 d . U
Cl12 Cl 0.9387(5) 0.2134(5) 0.06210(14) 0.251(5) Uani 1 1 d . U
O1 O 0.7147(6) 0.5040(6) 0.3103(2) 0.106(4) Uani 1 1 d . U
O2 O 0.7810(6) 0.5082(5) 0.2613(2) 0.101(3) Uani 1 1 d . U
O3 O 0.6649(6) 0.4572(5) 0.2691(2) 0.098(3) Uani 1 1 d . U
O4 O 0.6220(5) 0.3733(6) 0.28330(18) 0.084(3) Uani 1 1 d . U
O5 O 0.9139(6) 0.3881(6) 0.1916(2) 0.105(3) Uani 1 1 d . U
O6 O 0.7902(6) 0.4905(6) 0.1999(2) 0.100(3) Uani 1 1 d . U
O7 O 0.7823(6) 0.3663(5) 0.1818(2) 0.085(3) Uani 1 1 d . U
O8 O 0.7071(6) 0.3099(6) 0.16853(19) 0.095(4) Uani 1 1 d . U
O9 O 0.6512(6) 0.1915(5) 0.1641(2) 0.095(3) Uani 1 1 d . U
O10 O 0.8230(6) 0.2583(5) 0.1495(2) 0.099(3) Uani 1 1 d . U
O11 O 0.7663(6) 0.1921(5) 0.1901(2) 0.095(3) Uani 1 1 d . U
O12 O 0.7127(6) 0.2051(6) 0.2207(2) 0.097(4) Uani 1 1 d . U
O13 O 0.7899(5) 0.3036(5) 0.23087(19) 0.097(4) Uani 1 1 d . U
H13A H 0.8177 0.3017 0.2443 0.145 Uiso 1 1 calc R U
H13B H 0.7583 0.2716 0.2330 0.145 Uiso 1 1 calc R U
N1 N 0.7640(8) 0.6168(7) 0.2885(3) 0.105(4) Uani 1 1 d . U
N2 N 0.6533(7) 0.5998(7) 0.2675(3) 0.097(4) Uani 1 1 d D U
N3 N 0.9061(8) 0.5167(8) 0.1774(3) 0.110(4) Uani 1 1 d . U
N4 N 0.8480(8) 0.4509(8) 0.1466(3) 0.118(4) Uani 1 1 d D U
N5 N 0.7077(8) 0.2270(8) 0.1207(3) 0.118(4) Uani 1 1 d . U
N6 N 0.7716(8) 0.1381(7) 0.1421(3) 0.109(4) Uani 1 1 d D U
C1 C 0.7192(10) 0.5386(10) 0.3275(4) 0.107(5) Uani 1 1 d D U
C2 C 0.6866(10) 0.5239(10) 0.3472(4) 0.117(5) Uani 1 1 d D U
C3 C 0.6871(10) 0.5570(10) 0.3675(4) 0.124(6) Uani 1 1 d D U
H3 H 0.6618 0.5456 0.3801 0.148 Uiso 1 1 calc R U
C4 C 0.7253(11) 0.6066(10) 0.3689(4) 0.131(6) Uani 1 1 d D U
C5 C 0.7557(11) 0.6259(10) 0.3493(4) 0.135(6) Uani 1 1 d D U
H5 H 0.7752 0.6648 0.3495 0.162 Uiso 1 1 calc R U
C6 C 0.7590(10) 0.5910(9) 0.3293(3) 0.115(5) Uani 1 1 d D U
C7 C 0.8025(9) 0.6106(9) 0.3092(3) 0.116(5) Uani 1 1 d D U
H7A H 0.8227 0.6500 0.3128 0.139 Uiso 1 1 calc R U
H7B H 0.8345 0.5792 0.3067 0.139 Uiso 1 1 calc R U
C8 C 0.8439(10) 0.5254(10) 0.2595(3) 0.107(5) Uani 1 1 d D U
C9 C 0.8898(10) 0.4841(10) 0.2549(4) 0.118(5) Uani 1 1 d D U
C10 C 0.9501(10) 0.5009(10) 0.2573(3) 0.120(5) Uani 1 1 d D U
H10 H 0.9826 0.4722 0.2568 0.144 Uiso 1 1 calc R U
C11 C 0.9598(11) 0.5633(11) 0.2606(4) 0.143(6) Uani 1 1 d D U
C12 C 0.9151(10) 0.6066(11) 0.2644(4) 0.133(6) Uani 1 1 d D U
H12 H 0.9247 0.6488 0.2659 0.160 Uiso 1 1 calc R U
C13 C 0.8553(10) 0.5853(9) 0.2659(3) 0.113(5) Uani 1 1 d D U
C14 C 0.8076(10) 0.6292(10) 0.2718(4) 0.123(5) Uani 1 1 d D U
H14A H 0.8284 0.6675 0.2764 0.147 Uiso 1 1 calc R U
H14B H 0.7851 0.6384 0.2574 0.147 Uiso 1 1 calc R U
C15 C 0.6083(9) 0.5939(9) 0.2511(3) 0.099(5) Uani 1 1 d D U
H15 H 0.6005 0.5543 0.2451 0.118 Uiso 1 1 calc R U
C16 C 0.5734(9) 0.6426(8) 0.2428(3) 0.101(5) Uani 1 1 d D U
H16 H 0.5416 0.6372 0.2319 0.121 Uiso 1 1 calc R U
C17 C 0.5894(9) 0.7024(8) 0.2522(3) 0.099(5) Uani 1 1 d D U
H17 H 0.5615 0.7354 0.2503 0.119 Uiso 1 1 calc R U
C18 C 0.6425(9) 0.7126(9) 0.2634(3) 0.108(5) Uani 1 1 d D U
H18 H 0.6599 0.7522 0.2651 0.130 Uiso 1 1 calc R U
C19 C 0.6701(9) 0.6585(9) 0.2724(3) 0.110(5) Uani 1 1 d D U
C20 C 0.7205(9) 0.6665(9) 0.2904(3) 0.107(5) Uani 1 1 d D U
H20A H 0.7416 0.7060 0.2880 0.128 Uiso 1 1 calc R U
H20B H 0.7022 0.6668 0.3060 0.128 Uiso 1 1 calc R U
C21 C 0.6208(10) 0.4294(11) 0.2799(3) 0.087(4) Uani 1 1 d D U
C22 C 0.5668(9) 0.4630(9) 0.2863(3) 0.118(7) Uani 1 1 d D U
H22A H 0.5414 0.4698 0.2727 0.177 Uiso 1 1 calc R U
H22B H 0.5788 0.5025 0.2929 0.177 Uiso 1 1 calc R U
H22C H 0.5436 0.4396 0.2977 0.177 Uiso 1 1 calc R U
C23 C 0.9701(11) 0.4022(10) 0.2009(4) 0.118(5) Uani 1 1 d D U
C24 C 1.0011(11) 0.3651(11) 0.2173(4) 0.135(5) Uani 1 1 d D U
C25 C 1.0552(11) 0.3842(12) 0.2279(5) 0.158(6) Uani 1 1 d D U
H25 H 1.0755 0.3608 0.2393 0.189 Uiso 1 1 calc R U
C26 C 1.0765(12) 0.4403(12) 0.2202(5) 0.159(6) Uani 1 1 d D U
C27 C 1.0544(10) 0.4709(11) 0.2005(4) 0.144(6) Uani 1 1 d D U
H27 H 1.0789 0.5001 0.1927 0.173 Uiso 1 1 calc R U
C28 C 0.9965(10) 0.4573(10) 0.1929(4) 0.123(5) Uani 1 1 d D U
C29 C 0.9647(10) 0.4915(10) 0.1746(4) 0.127(5) Uani 1 1 d D U
H29A H 0.9920 0.5256 0.1701 0.153 Uiso 1 1 calc R U
H29B H 0.9623 0.4638 0.1612 0.153 Uiso 1 1 calc R U
C30 C 0.7916(9) 0.5500(9) 0.2044(3) 0.092(4) Uani 1 1 d D U
C31 C 0.7353(9) 0.5786(8) 0.2072(3) 0.087(4) Uani 1 1 d D U
C32 C 0.7351(9) 0.6407(8) 0.2092(3) 0.094(5) Uani 1 1 d D U
H32 H 0.6961 0.6595 0.2108 0.113 Uiso 1 1 calc R U
C33 C 0.7844(9) 0.6790(9) 0.2093(3) 0.109(5) Uani 1 1 d D U
C34 C 0.8403(10) 0.6489(8) 0.2076(3) 0.099(5) Uani 1 1 d D U
H34 H 0.8770 0.6721 0.2083 0.119 Uiso 1 1 calc R U
C35 C 0.8437(9) 0.5863(8) 0.2050(3) 0.088(4) Uani 1 1 d D U
C36 C 0.9011(9) 0.5530(9) 0.1981(4) 0.117(5) Uani 1 1 d D U
H36A H 0.9339 0.5842 0.1973 0.140 Uiso 1 1 calc R U
H36B H 0.9117 0.5256 0.2110 0.140 Uiso 1 1 calc R U
C37 C 0.8319(10) 0.4050(10) 0.1313(3) 0.121(6) Uani 1 1 d D U
H37 H 0.8236 0.3643 0.1361 0.145 Uiso 1 1 calc R U
C38 C 0.8287(11) 0.4229(11) 0.1079(4) 0.143(6) Uani 1 1 d D U
H38 H 0.8199 0.3933 0.0964 0.171 Uiso 1 1 calc R U
C39 C 0.8386(11) 0.4840(10) 0.1016(4) 0.145(6) Uani 1 1 d D U
H39 H 0.8252 0.4967 0.0868 0.173 Uiso 1 1 calc R U
C40 C 0.8677(11) 0.5289(11) 0.1160(4) 0.138(6) Uani 1 1 d D U
H40 H 0.8829 0.5673 0.1109 0.166 Uiso 1 1 calc R U
C41 C 0.8705(11) 0.5072(10) 0.1391(4) 0.125(5) Uani 1 1 d D U
C42 C 0.8894(10) 0.5496(10) 0.1579(4) 0.129(5) Uani 1 1 d D U
H42A H 0.9244 0.5748 0.1527 0.155 Uiso 1 1 calc R U
H42B H 0.8551 0.5774 0.1617 0.155 Uiso 1 1 calc R U
C43 C 0.7350(10) 0.3626(10) 0.1712(3) 0.090(4) Uani 1 1 d D U
C44 C 0.6958(8) 0.4133(7) 0.1637(3) 0.085(5) Uani 1 1 d D U
H44A H 0.7146 0.4523 0.1681 0.128 Uiso 1 1 calc R U
H44B H 0.6556 0.4097 0.1711 0.128 Uiso 1 1 calc R U
H44C H 0.6909 0.4118 0.1470 0.128 Uiso 1 1 calc R U
C45 C 0.6017(11) 0.1836(10) 0.1506(4) 0.116(5) Uani 1 1 d D U
C46 C 0.5545(10) 0.1463(10) 0.1588(4) 0.118(5) Uani 1 1 d D U
C47 C 0.5019(11) 0.1271(11) 0.1460(4) 0.150(6) Uani 1 1 d D U
H47 H 0.4704 0.1008 0.1514 0.181 Uiso 1 1 calc R U
C48 C 0.5051(12) 0.1534(12) 0.1245(5) 0.157(6) Uani 1 1 d D U
C49 C 0.5467(11) 0.1936(11) 0.1151(4) 0.150(6) Uani 1 1 d D U
H49 H 0.5416 0.2100 0.1001 0.180 Uiso 1 1 calc R U
C50 C 0.5975(10) 0.2090(10) 0.1291(4) 0.123(5) Uani 1 1 d D U
C51 C 0.6475(10) 0.2505(10) 0.1196(4) 0.129(5) Uani 1 1 d D U
H51A H 0.6379 0.2599 0.1034 0.155 Uiso 1 1 calc R U
H51B H 0.6463 0.2896 0.1282 0.155 Uiso 1 1 calc R U
C52 C 0.8452(11) 0.2510(10) 0.1284(4) 0.122(5) Uani 1 1 d D U
C53 C 0.9074(11) 0.2344(12) 0.1275(4) 0.150(5) Uani 1 1 d D U
C54 C 0.9413(12) 0.2192(12) 0.1083(4) 0.156(6) Uani 1 1 d D U
H54 H 0.9824 0.2051 0.1082 0.188 Uiso 1 1 calc R U
C55 C 0.9046(12) 0.2283(12) 0.0892(4) 0.153(6) Uani 1 1 d D U
C56 C 0.8446(12) 0.2481(10) 0.0866(4) 0.143(6) Uani 1 1 d D U
H56 H 0.8256 0.2552 0.0721 0.172 Uiso 1 1 calc R U
C57 C 0.8160(10) 0.2561(10) 0.1075(4) 0.121(5) Uani 1 1 d D U
C58 C 0.7519(10) 0.2789(10) 0.1102(4) 0.132(5) Uani 1 1 d D U
H58A H 0.7359 0.2921 0.0951 0.159 Uiso 1 1 calc R U
H58B H 0.7519 0.3149 0.1205 0.159 Uiso 1 1 calc R U
C59 C 0.8147(9) 0.1016(9) 0.1517(4) 0.111(5) Uani 1 1 d D U
H59 H 0.8210 0.1060 0.1678 0.133 Uiso 1 1 calc R U
C60 C 0.8514(10) 0.0576(10) 0.1403(4) 0.126(6) Uani 1 1 d D U
H60 H 0.8789 0.0326 0.1487 0.151 Uiso 1 1 calc R U
C61 C 0.8467(11) 0.0516(10) 0.1164(4) 0.131(6) Uani 1 1 d D U
H61 H 0.8742 0.0279 0.1074 0.158 Uiso 1 1 calc R U
C62 C 0.7970(10) 0.0842(9) 0.1072(4) 0.123(6) Uani 1 1 d D U
H62 H 0.7863 0.0764 0.0916 0.148 Uiso 1 1 calc R U
C63 C 0.7622(10) 0.1271(10) 0.1192(3) 0.112(5) Uani 1 1 d D U
C64 C 0.7148(10) 0.1670(10) 0.1095(3) 0.115(5) Uani 1 1 d . U
H64A H 0.6752 0.1452 0.1103 0.138 Uiso 1 1 calc R U
H64B H 0.7242 0.1739 0.0931 0.138 Uiso 1 1 calc R U
C65 C 0.7312(9) 0.1699(9) 0.2061(4) 0.083(5) Uani 1 1 d D U
C66 C 0.7225(8) 0.1039(7) 0.2056(2) 0.069(5) Uani 1 1 d D U
H66A H 0.7465 0.0850 0.2179 0.104 Uiso 1 1 calc R U
H66B H 0.7359 0.0879 0.1907 0.104 Uiso 1 1 calc R U
H66C H 0.6790 0.0945 0.2078 0.104 Uiso 1 1 calc R U
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'
K K 0.2009 0.2494 '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 O1 112.8(5) . .
O2 Co1 N2 122.9(6) . .
O1 Co1 N2 123.1(6) . .
O2 Co1 O3 90.9(5) . .
O1 Co1 O3 89.6(5) . .
N2 Co1 O3 99.6(6) . .
O2 Co1 N1 89.1(6) . .
O1 Co1 N1 90.9(6) . .
N2 Co1 N1 80.0(6) . .
O3 Co1 N1 179.5(6) . .
O2 Co1 K3 78.2(4) . .
O1 Co1 K3 49.8(4) . .
N2 Co1 K3 149.1(5) . .
O3 Co1 K3 54.4(4) . .
N1 Co1 K3 126.1(4) . .
O2 Co1 K1 47.0(4) . .
O1 Co1 K1 117.4(4) . .
N2 Co1 K1 108.5(4) . .
O3 Co1 K1 46.5(4) . .
N1 Co1 K1 133.3(5) . .
K3 Co1 K1 67.64(10) . .
O5 Co2 O6 130.1(5) . .
O5 Co2 N4 110.6(6) . .
O6 Co2 N4 117.7(6) . .
O5 Co2 O7 94.9(5) . .
O6 Co2 O7 91.6(5) . .
N4 Co2 O7 96.6(6) . .
O5 Co2 N3 90.9(6) . .
O6 Co2 N3 88.7(6) . .
N4 Co2 N3 76.4(7) . .
O7 Co2 N3 172.2(6) . .
O5 Co2 K2 49.5(4) . .
O6 Co2 K2 120.3(4) . .
N4 Co2 K2 108.1(5) . .
O7 Co2 K2 45.5(3) . .
N3 Co2 K2 139.7(5) . .
O5 Co2 K1 101.9(4) . .
O6 Co2 K1 43.3(4) . .
N4 Co2 K1 140.8(5) . .
O7 Co2 K1 58.5(3) . .
N3 Co2 K1 125.3(5) . .
K2 Co2 K1 77.03(10) . .
O9 Co3 N6 99.9(6) . .
O9 Co3 O10 172.3(5) . .
N6 Co3 O10 87.4(6) . .
O9 Co3 O11 90.1(5) . .
N6 Co3 O11 92.4(6) . .
O10 Co3 O11 92.3(5) . .
O9 Co3 N5 86.8(6) . .
N6 Co3 N5 77.8(7) . .
O10 Co3 N5 92.2(6) . .
O11 Co3 N5 169.1(6) . .
O9 Co3 O8 84.9(5) . .
N6 Co3 O8 172.7(6) . .
O10 Co3 O8 87.6(5) . .
O11 Co3 O8 93.0(4) . .
N5 Co3 O8 97.2(6) . .
O9 Co3 K2 130.5(4) . .
N6 Co3 K2 107.1(5) . .
O10 Co3 K2 48.2(4) . .
O11 Co3 K2 48.9(3) . .
N5 Co3 K2 138.6(5) . .
O8 Co3 K2 73.1(3) . .
O9 Co3 K3 43.9(3) . 8_665
N6 Co3 K3 137.4(5) . 8_665
O10 Co3 K3 130.5(4) . 8_665
O11 Co3 K3 70.5(4) . 8_665
N5 Co3 K3 113.5(5) . 8_665
O8 Co3 K3 49.5(3) . 8_665
K2 Co3 K3 90.89(11) . 8_665
O4 K1 O6 113.1(4) 8_665 .
O4 K1 O13 96.5(4) 8_665 .
O6 K1 O13 108.7(4) . .
O4 K1 O3 83.4(4) 8_665 .
O6 K1 O3 125.3(4) . .
O13 K1 O3 121.2(4) . .
O4 K1 O2 138.5(4) 8_665 .
O6 K1 O2 80.0(4) . .
O13 K1 O2 117.1(4) . .
O3 K1 O2 59.1(4) . .
O4 K1 O7 84.7(4) 8_665 .
O6 K1 O7 57.7(3) . .
O13 K1 O7 63.1(3) . .
O3 K1 O7 167.7(4) . .
O2 K1 O7 131.0(4) . .
O4 K1 Cl3 158.3(3) 8_665 .
O6 K1 Cl3 80.4(3) . .
O13 K1 Cl3 62.4(3) . .
O3 K1 Cl3 103.1(3) . .
O2 K1 Cl3 58.1(3) . .
O7 K1 Cl3 89.1(3) . .
O4 K1 Cl7 74.4(3) 8_665 .
O6 K1 Cl7 55.9(3) . .
O13 K1 Cl7 153.6(3) . .
O3 K1 Cl7 82.9(3) . .
O2 K1 Cl7 83.3(3) . .
O7 K1 Cl7 91.1(2) . .
Cl3 K1 Cl7 126.59(18) . .
O4 K1 Co1 110.4(3) 8_665 .
O6 K1 Co1 97.9(3) . .
O13 K1 Co1 130.7(3) . .
O3 K1 Co1 31.8(3) . .
O2 K1 Co1 28.7(3) . .
O7 K1 Co1 155.3(2) . .
Cl3 K1 Co1 83.11(14) . .
Cl7 K1 Co1 75.20(12) . .
O4 K1 Co2 112.4(3) 8_665 .
O6 K1 Co2 29.7(3) . .
O13 K1 Co2 79.5(3) . .
O3 K1 Co2 153.5(3) . .
O2 K1 Co2 97.9(3) . .
O7 K1 Co2 33.4(2) . .
Cl3 K1 Co2 70.47(13) . .
Cl7 K1 Co2 81.31(12) . .
Co1 K1 Co2 122.61(12) . .
O4 K1 K3 106.0(3) 8_665 .
O6 K1 K3 138.2(3) . .
O13 K1 K3 80.0(3) . .
O3 K1 K3 45.1(3) . .
O2 K1 K3 60.7(3) . .
O7 K1 K3 142.7(2) . .
Cl3 K1 K3 67.62(13) . .
Cl7 K1 K3 126.12(15) . .
Co1 K1 K3 53.66(9) . .
Co2 K1 K3 138.06(13) . .
O4 K1 K3 31.4(3) 8_665 8_665
O6 K1 K3 115.2(3) . 8_665
O13 K1 K3 65.9(3) . 8_665
O3 K1 K3 104.9(3) . 8_665
O2 K1 K3 163.5(3) . 8_665
O7 K1 K3 65.4(2) . 8_665
Cl3 K1 K3 128.23(15) . 8_665
Cl7 K1 K3 99.54(14) . 8_665
Co1 K1 K3 136.28(12) . 8_665
Co2 K1 K3 98.57(11) . 8_665
K3 K1 K3 105.75(11) . 8_665
O7 K2 O10 73.6(4) . .
O7 K2 O11 93.9(4) . .
O10 K2 O11 69.3(4) . .
O7 K2 O13 74.0(3) . .
O10 K2 O13 133.0(4) . .
O11 K2 O13 79.9(4) . .
O7 K2 O5 67.4(4) . .
O10 K2 O5 103.3(4) . .
O11 K2 O5 161.3(4) . .
O13 K2 O5 94.6(4) . .
O7 K2 Cl5 121.8(3) . .
O10 K2 Cl5 141.9(3) . .
O11 K2 Cl5 135.0(3) . .
O13 K2 Cl5 84.7(3) . .
O5 K2 Cl5 61.1(3) . .
O7 K2 Cl11 120.0(3) . .
O10 K2 Cl11 56.9(3) . .
O11 K2 Cl11 97.8(3) . .
O13 K2 Cl11 166.0(3) . .
O5 K2 Cl11 91.6(3) . .
Cl5 K2 Cl11 87.4(2) . .
O7 K2 C43 16.2(4) . .
O10 K2 C43 62.5(4) . .
O11 K2 C43 79.0(5) . .
O13 K2 C43 77.7(4) . .
O5 K2 C43 82.4(5) . .
Cl5 K2 C43 137.9(4) . .
Cl11 K2 C43 115.6(4) . .
O7 K2 Co3 71.7(3) . .
O10 K2 Co3 36.1(3) . .
O11 K2 Co3 36.5(3) . .
O13 K2 Co3 101.0(3) . .
O5 K2 Co3 129.8(3) . .
Cl5 K2 Co3 166.48(18) . .
Cl11 K2 Co3 84.44(16) . .
C43 K2 Co3 55.6(4) . .
O7 K2 Co2 35.2(3) . .
O10 K2 Co2 87.9(3) . .
O11 K2 Co2 129.1(3) . .
O13 K2 Co2 84.8(2) . .
O5 K2 Co2 32.2(3) . .
Cl5 K2 Co2 90.62(16) . .
Cl11 K2 Co2 106.91(18) . .
C43 K2 Co2 50.3(4) . .
Co3 K2 Co2 102.07(12) . .
O7 K2 K1 43.2(3) . .
O10 K2 K1 114.2(3) . .
O11 K2 K1 94.3(3) . .
O13 K2 K1 32.8(2) . .
O5 K2 K1 72.7(3) . .
Cl5 K2 K1 94.99(15) . .
Cl11 K2 K1 160.31(19) . .
C43 K2 K1 51.7(3) . .
Co3 K2 K1 96.29(11) . .
Co2 K2 K1 53.61(8) . .
O9 K3 O12 82.7(4) 8_665 8_665
O9 K3 O4 143.0(4) 8_665 .
O12 K3 O4 101.9(4) 8_665 .
O9 K3 O1 101.9(4) 8_665 .
O12 K3 O1 155.6(4) 8_665 .
O4 K3 O1 88.8(4) . .
O9 K3 O8 62.4(4) 8_665 8_665
O12 K3 O8 86.1(4) 8_665 8_665
O4 K3 O8 81.1(4) . 8_665
O1 K3 O8 117.4(4) . 8_665
O9 K3 O3 161.4(4) 8_665 .
O12 K3 O3 113.3(4) 8_665 .
O4 K3 O3 46.2(4) . .
O1 K3 O3 59.5(4) . .
O8 K3 O3 125.6(4) 8_665 .
O9 K3 C21 153.1(5) 8_665 .
O12 K3 C21 118.2(5) 8_665 .
O4 K3 C21 24.5(4) . .
O1 K3 C21 66.4(5) . .
O8 K3 C21 100.3(5) 8_665 .
O3 K3 C21 25.4(4) . .
O9 K3 C65 61.2(5) 8_665 8_665
O12 K3 C65 21.6(4) 8_665 8_665
O4 K3 C65 118.8(5) . 8_665
O1 K3 C65 151.4(5) . 8_665
O8 K3 C65 77.1(5) 8_665 8_665
O3 K3 C65 134.3(5) . 8_665
C21 K3 C65 138.7(6) . 8_665
O9 K3 C45 22.6(4) 8_665 8_665
O12 K3 C45 103.2(5) 8_665 8_665
O4 K3 C45 142.8(5) . 8_665
O1 K3 C45 79.4(5) . 8_665
O8 K3 C45 73.7(5) 8_665 8_665
O3 K3 C45 138.8(5) . 8_665
C21 K3 C45 137.8(5) . 8_665
C65 K3 C45 81.8(5) 8_665 8_665
O9 K3 Cl9 54.1(3) 8_665 8_665
O12 K3 Cl9 88.5(3) 8_665 8_665
O4 K3 Cl9 160.4(3) . 8_665
O1 K3 Cl9 75.7(3) . 8_665
O8 K3 Cl9 116.5(3) 8_665 8_665
O3 K3 Cl9 114.5(3) . 8_665
C21 K3 Cl9 136.3(5) . 8_665
C65 K3 Cl9 75.7(4) 8_665 8_665
C45 K3 Cl9 46.4(4) 8_665 8_665
O9 K3 Co1 127.7(3) 8_665 .
O12 K3 Co1 127.8(3) 8_665 .
O4 K3 Co1 78.3(3) . .
O1 K3 Co1 32.8(3) . .
O8 K3 Co1 143.2(3) 8_665 .
O3 K3 Co1 34.8(3) . .
C21 K3 Co1 54.1(5) . .
C65 K3 Co1 139.7(4) 8_665 .
C45 K3 Co1 106.4(4) 8_665 .
Cl9 K3 Co1 82.20(14) 8_665 .
O9 K3 Co3 31.7(3) 8_665 8_665
O12 K3 Co3 69.3(3) 8_665 8_665
O4 K3 Co3 115.5(3) . 8_665
O1 K3 Co3 125.7(3) . 8_665
O8 K3 Co3 36.2(3) 8_665 8_665
O3 K3 Co3 161.5(3) . 8_665
C21 K3 Co3 136.4(5) . 8_665
C65 K3 Co3 51.5(4) 8_665 8_665
C45 K3 Co3 51.3(4) 8_665 8_665
Cl9 K3 Co3 83.57(14) 8_665 8_665
Co1 K3 Co3 157.17(14) . 8_665
C9 Cl3 K1 102.9(8) . .
C24 Cl5 K2 108.2(8) . .
C31 Cl7 K1 91.5(6) . .
C46 Cl9 K3 83.0(7) . 8_665
C53 Cl11 K2 99.9(8) . .
C1 O1 Co1 123.3(13) . .
C1 O1 K3 136.9(13) . .
Co1 O1 K3 97.4(5) . .
C8 O2 Co1 136.2(12) . .
C8 O2 K1 119.4(11) . .
Co1 O2 K1 104.3(5) . .
C21 O3 Co1 129.0(12) . .
C21 O3 K1 128.6(12) . .
Co1 O3 K1 101.7(5) . .
C21 O3 K3 80.8(11) . .
Co1 O3 K3 90.7(4) . .
K1 O3 K3 91.8(4) . .
C21 O4 K1 145.3(12) . 8_665
C21 O4 K3 90.4(12) . .
K1 O4 K3 118.8(5) 8_665 .
C23 O5 Co2 132.5(13) . .
C23 O5 K2 127.4(12) . .
Co2 O5 K2 98.3(6) . .
C30 O6 Co2 131.4(12) . .
C30 O6 K1 117.3(11) . .
Co2 O6 K1 107.0(5) . .
C43 O7 Co2 128.1(14) . .
C43 O7 K2 126.9(13) . .
Co2 O7 K2 99.3(5) . .
C43 O7 K1 100.6(11) . .
Co2 O7 K1 88.1(4) . .
K2 O7 K1 103.6(4) . .
C43 O8 Co3 133.3(12) . .
C43 O8 K3 124.1(11) . 8_665
Co3 O8 K3 94.3(5) . 8_665
C45 O9 Co3 131.4(13) . .
C45 O9 K3 107.8(11) . 8_665
Co3 O9 K3 104.4(5) . 8_665
C52 O10 Co3 117.4(13) . .
C52 O10 K2 143.6(13) . .
Co3 O10 K2 95.7(5) . .
C65 O11 Co3 125.9(12) . .
C65 O11 K2 129.4(12) . .
Co3 O11 K2 94.6(5) . .
C65 O12 K3 103.2(11) . 8_665
K2 O13 K1 115.5(4) . .
K2 O13 H13A 108.4 . .
K1 O13 H13A 108.4 . .
K2 O13 H13B 108.4 . .
K1 O13 H13B 108.4 . .
H13A O13 H13B 107.5 . .
C14 N1 C20 110.9(17) . .
C14 N1 C7 101.4(17) . .
C20 N1 C7 112.6(15) . .
C14 N1 Co1 108.9(13) . .
C20 N1 Co1 107.6(12) . .
C7 N1 Co1 115.3(12) . .
C19 N2 C15 115.1(16) . .
C19 N2 Co1 115.2(13) . .
C15 N2 Co1 127.4(13) . .
C42 N3 C29 110.3(18) . .
C42 N3 C36 112.1(17) . .
C29 N3 C36 112.4(18) . .
C42 N3 Co2 110.1(14) . .
C29 N3 Co2 104.8(13) . .
C36 N3 Co2 106.8(13) . .
C37 N4 C41 121.8(18) . .
C37 N4 Co2 122.3(14) . .
C41 N4 Co2 115.8(14) . .
C51 N5 C64 113.8(18) . .
C51 N5 C58 106.5(17) . .
C64 N5 C58 113.3(16) . .
C51 N5 Co3 110.6(13) . .
C64 N5 Co3 108.3(13) . .
C58 N5 Co3 103.9(12) . .
C59 N6 C63 113.7(19) . .
C59 N6 Co3 124.9(15) . .
C63 N6 Co3 119.5(15) . .
O1 C1 C2 119(2) . .
O1 C1 C6 126(2) . .
C2 C1 C6 116(2) . .
C3 C2 C1 126(2) . .
C3 C2 Cl1 115.8(18) . .
C1 C2 Cl1 118.7(17) . .
C4 C3 C2 118(2) . .
C4 C3 H3 121.1 . .
C2 C3 H3 121.1 . .
C3 C4 C5 119(2) . .
C3 C4 Cl2 117.4(18) . .
C5 C4 Cl2 121.3(18) . .
C4 C5 C6 123(2) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C5 C6 C1 118(2) . .
C5 C6 C7 120.3(19) . .
C1 C6 C7 122.0(18) . .
N1 C7 C6 106.6(16) . .
N1 C7 H7A 110.4 . .
C6 C7 H7A 110.4 . .
N1 C7 H7B 110.4 . .
C6 C7 H7B 110.4 . .
H7A C7 H7B 108.6 . .
C9 C8 C13 123(2) . .
C9 C8 O2 122.9(19) . .
C13 C8 O2 113.8(19) . .
C10 C9 C8 120(2) . .
C10 C9 Cl3 119.7(18) . .
C8 C9 Cl3 119.3(18) . .
C9 C10 C11 115(2) . .
C9 C10 H10 122.5 . .
C11 C10 H10 122.5 . .
C12 C11 C10 126(2) . .
C12 C11 Cl4 119.3(18) . .
C10 C11 Cl4 114.9(19) . .
C11 C12 C13 117(2) . .
C11 C12 H12 121.7 . .
C13 C12 H12 121.7 . .
C8 C13 C12 118(2) . .
C8 C13 C14 124(2) . .
C12 C13 C14 118(2) . .
N1 C14 C13 122(2) . .
N1 C14 H14A 106.9 . .
C13 C14 H14A 106.9 . .
N1 C14 H14B 106.9 . .
C13 C14 H14B 106.9 . .
H14A C14 H14B 106.7 . .
N2 C15 C16 124.0(19) . .
N2 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C15 C16 C17 115.1(18) . .
C15 C16 H16 122.4 . .
C17 C16 H16 122.4 . .
C18 C17 C16 122(2) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C17 C18 C19 113.9(19) . .
C17 C18 H18 123.1 . .
C19 C18 H18 123.1 . .
N2 C19 C18 126.0(17) . .
N2 C19 C20 116.3(17) . .
C18 C19 C20 117.5(17) . .
N1 C20 C19 109.6(15) . .
N1 C20 H20A 109.7 . .
C19 C20 H20A 109.7 . .
N1 C20 H20B 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
O4 C21 O3 121.4(19) . .
O4 C21 C22 119(2) . .
O3 C21 C22 120(2) . .
O4 C21 K3 65.1(10) . .
O3 C21 K3 73.8(11) . .
C22 C21 K3 140.3(13) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C28 115(2) . .
O5 C23 C24 124(2) . .
C28 C23 C24 121(2) . .
C25 C24 C23 122(2) . .
C25 C24 Cl5 120.5(19) . .
C23 C24 Cl5 117.6(18) . .
C26 C25 C24 114(3) . .
C26 C25 H25 123.0 . .
C24 C25 H25 123.0 . .
C25 C26 C27 124(3) . .
C25 C26 Cl6 117(2) . .
C27 C26 Cl6 113.5(19) . .
C28 C27 C26 118(2) . .
C28 C27 H27 120.9 . .
C26 C27 H27 120.9 . .
C27 C28 C23 117(2) . .
C27 C28 C29 124(2) . .
C23 C28 C29 118(2) . .
N3 C29 C28 123(2) . .
N3 C29 H29A 106.6 . .
C28 C29 H29A 106.6 . .
N3 C29 H29B 106.6 . .
C28 C29 H29B 106.6 . .
H29A C29 H29B 106.5 . .
O6 C30 C35 125.6(18) . .
O6 C30 C31 116.4(18) . .
C35 C30 C31 117.8(19) . .
C32 C31 C30 118(2) . .
C32 C31 Cl7 121.8(15) . .
C30 C31 Cl7 120.4(15) . .
C31 C32 C33 127(2) . .
C31 C32 H32 116.3 . .
C33 C32 H32 116.3 . .
C32 C33 C34 114(2) . .
C32 C33 Cl8 122.0(17) . .
C34 C33 Cl8 123.7(17) . .
C35 C34 C33 122(2) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C30 121.7(19) . .
C34 C35 C36 123.7(18) . .
C30 C35 C36 113.7(17) . .
N3 C36 C35 123.5(18) . .
N3 C36 H36A 106.5 . .
C35 C36 H36A 106.5 . .
N3 C36 H36B 106.5 . .
C35 C36 H36B 106.5 . .
H36A C36 H36B 106.5 . .
N4 C37 C38 115(2) . .
N4 C37 H37 122.3 . .
C38 C37 H37 122.3 . .
C39 C38 C37 120(2) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 124(2) . .
C38 C39 H39 117.8 . .
C40 C39 H39 117.8 . .
C41 C40 C39 110(2) . .
C41 C40 H40 125.0 . .
C39 C40 H40 125.0 . .
N4 C41 C40 125(2) . .
N4 C41 C42 114.6(19) . .
C40 C41 C42 120(2) . .
N3 C42 C41 110.5(19) . .
N3 C42 H42A 109.6 . .
C41 C42 H42A 109.6 . .
N3 C42 H42B 109.6 . .
C41 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
O7 C43 O8 121.1(19) . .
O7 C43 C44 127(2) . .
O8 C43 C44 110.8(19) . .
O7 C43 K2 36.9(10) . .
O8 C43 K2 85.4(11) . .
C44 C43 K2 163.8(15) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 C50 122(2) . .
O9 C45 C46 118(2) . .
C50 C45 C46 120(2) . .
O9 C45 K3 49.6(9) . 8_665
C50 C45 K3 125.1(15) . 8_665
C46 C45 K3 94.8(14) . 8_665
C45 C46 C47 126(3) . .
C45 C46 Cl9 121.2(18) . .
C47 C46 Cl9 113.2(19) . .
C48 C47 C46 108(2) . .
C48 C47 H47 125.9 . .
C46 C47 H47 125.9 . .
C49 C48 C47 131(3) . .
C49 C48 Cl10 116(2) . .
C47 C48 Cl10 113(2) . .
C48 C49 C50 116(2) . .
C48 C49 H49 121.8 . .
C50 C49 H49 121.8 . .
C45 C50 C49 119(2) . .
C45 C50 C51 121(2) . .
C49 C50 C51 120(2) . .
N5 C51 C50 115.7(19) . .
N5 C51 H51A 108.4 . .
C50 C51 H51A 108.4 . .
N5 C51 H51B 108.4 . .
C50 C51 H51B 108.4 . .
H51A C51 H51B 107.4 . .
O10 C52 C57 130(2) . .
O10 C52 C53 115(2) . .
C57 C52 C53 116(2) . .
C54 C53 C52 128(3) . .
C54 C53 Cl11 111(2) . .
C52 C53 Cl11 120.8(19) . .
C53 C54 C55 108(3) . .
C53 C54 H54 126.1 . .
C55 C54 H54 126.1 . .
C54 C55 C56 133(3) . .
C54 C55 Cl12 116(2) . .
C56 C55 Cl12 111(2) . .
C57 C56 C55 112(2) . .
C57 C56 H56 124.2 . .
C55 C56 H56 124.2 . .
C56 C57 C52 124(2) . .
C56 C57 C58 124(2) . .
C52 C57 C58 111(2) . .
C57 C58 N5 111.5(18) . .
C57 C58 H58A 109.3 . .
N5 C58 H58A 109.3 . .
C57 C58 H58B 109.3 . .
N5 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
N6 C59 C60 127(2) . .
N6 C59 H59 116.6 . .
C60 C59 H59 116.6 . .
C61 C60 C59 119(2) . .
C61 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
C60 C61 C62 113(2) . .
C60 C61 H61 123.5 . .
C62 C61 H61 123.5 . .
C63 C62 C61 125(2) . .
C63 C62 H62 117.7 . .
C61 C62 H62 117.7 . .
N6 C63 C62 122(2) . .
N6 C63 C64 112(2) . .
C62 C63 C64 126(2) . .
C63 C64 N5 115.7(18) . .
C63 C64 H64A 108.4 . .
N5 C64 H64A 108.4 . .
C63 C64 H64B 108.4 . .
N5 C64 H64B 108.4 . .
H64A C64 H64B 107.4 . .
O12 C65 O11 117.6(19) . .
O12 C65 C66 127(2) . .
O11 C65 C66 115.5(19) . .
O12 C65 K3 55.2(10) . 8_665
O11 C65 K3 97.8(11) . 8_665
C66 C65 K3 121.2(12) . 8_665
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 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 1.886(13) .
Co1 O1 1.959(13) .
Co1 N2 2.045(15) .
Co1 O3 2.051(13) .
Co1 N1 2.207(16) .
Co1 K3 3.590(5) .
Co1 K1 3.808(5) .
Co2 O5 1.934(13) .
Co2 O6 1.973(12) .
Co2 N4 2.069(17) .
Co2 O7 2.098(12) .
Co2 N3 2.180(16) .
Co2 K2 3.589(5) .
Co2 K1 3.808(5) .
Co3 O9 2.033(13) .
Co3 N6 2.086(17) .
Co3 O10 2.097(13) .
Co3 O11 2.114(12) .
Co3 N5 2.210(17) .
Co3 O8 2.220(12) .
Co3 K2 3.544(5) .
Co3 K3 3.748(5) 8_665
K1 O4 2.600(13) 8_665
K1 O6 2.730(13) .
K1 O13 2.768(11) .
K1 O3 2.819(13) .
K1 O2 2.875(12) .
K1 O7 3.249(12) .
K1 Cl3 3.255(7) .
K1 Cl7 3.327(6) .
K1 K3 4.121(6) .
K1 K3 4.583(6) 8_665
K2 O7 2.593(12) .
K2 O10 2.656(13) .
K2 O11 2.681(13) .
K2 O13 2.681(12) .
K2 O5 2.756(14) .
K2 Cl5 3.127(7) .
K2 Cl11 3.358(8) .
K2 C43 3.45(2) .
K3 O9 2.683(12) 8_665
K3 O12 2.721(13) 8_665
K3 O4 2.722(12) .
K3 O1 2.766(14) .
K3 O8 2.857(14) 8_665
K3 O3 2.920(13) .
K3 C21 3.00(2) .
K3 C65 3.23(2) 8_665
K3 C45 3.35(2) 8_665
K3 Cl9 3.538(7) 8_665
K3 Co3 3.748(5) 8_665
Cl1 C2 1.77(2) .
Cl2 C4 1.81(2) .
Cl3 C9 1.69(2) .
Cl4 C11 1.79(3) .
Cl5 C24 1.70(2) .
Cl6 C26 1.78(3) .
Cl7 C31 1.756(19) .
Cl8 C33 1.69(2) .
Cl9 C46 1.72(2) .
Cl9 K3 3.538(7) 8_665
Cl10 C48 1.80(3) .
Cl11 C53 1.83(3) .
Cl12 C55 1.78(3) .
O1 C1 1.26(2) .
O2 C8 1.43(2) .
O3 C21 1.30(2) .
O4 C21 1.24(2) .
O4 K1 2.601(13) 8_665
O5 C23 1.38(2) .
O6 C30 1.33(2) .
O7 C43 1.20(2) .
O8 C43 1.31(2) .
O8 K3 2.857(14) 8_665
O9 C45 1.35(2) .
O9 K3 2.683(12) 8_665
O10 C52 1.33(2) .
O11 C65 1.30(2) .
O12 C65 1.22(2) .
O12 K3 2.721(13) 8_665
O13 H13A 0.9900 .
O13 H13B 0.9900 .
N1 C14 1.39(2) .
N1 C20 1.45(2) .
N1 C7 1.48(2) .
N2 C19 1.366(16) .
N2 C15 1.378(16) .
N3 C42 1.39(2) .
N3 C29 1.40(2) .
N3 C36 1.45(2) .
N4 C37 1.389(17) .
N4 C41 1.396(17) .
N5 C51 1.42(2) .
N5 C64 1.47(2) .
N5 C58 1.61(2) .
N6 C59 1.353(16) .
N6 C63 1.374(16) .
C1 C2 1.391(16) .
C1 C6 1.442(17) .
C2 C3 1.386(16) .
C3 C4 1.372(17) .
C3 H3 0.9500 .
C4 C5 1.388(17) .
C5 C6 1.394(16) .
C5 H5 0.9500 .
C6 C7 1.566(17) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.376(16) .
C8 C13 1.385(16) .
C9 C10 1.376(16) .
C10 C11 1.393(17) .
C10 H10 0.9500 .
C11 C12 1.378(17) .
C12 C13 1.390(17) .
C12 H12 0.9500 .
C13 C14 1.459(18) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.396(17) .
C15 H15 0.9500 .
C16 C17 1.459(17) .
C16 H16 0.9500 .
C17 C18 1.350(17) .
C17 H17 0.9500 .
C18 C19 1.429(17) .
C18 H18 0.9500 .
C19 C20 1.530(17) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.438(19) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.415(17) .
C23 C24 1.424(17) .
C24 C25 1.397(17) .
C25 C26 1.384(17) .
C25 H25 0.9500 .
C26 C27 1.417(17) .
C27 C28 1.372(17) .
C27 H27 0.9500 .
C28 C29 1.476(18) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.389(16) .
C30 C31 1.389(16) .
C31 C32 1.363(15) .
C32 C33 1.366(16) .
C32 H32 0.9500 .
C33 C34 1.391(16) .
C34 C35 1.380(15) .
C34 H34 0.9500 .
C35 C36 1.505(17) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.419(18) .
C37 H37 0.9500 .
C38 C39 1.403(18) .
C38 H38 0.9500 .
C39 C40 1.439(18) .
C39 H39 0.9500 .
C40 C41 1.426(18) .
C40 H40 0.9500 .
C41 C42 1.493(18) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.466(19) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.373(17) .
C45 C46 1.400(17) .
C45 K3 3.35(2) 8_665
C46 C47 1.434(17) .
C47 C48 1.380(18) .
C47 H47 0.9500 .
C48 C49 1.377(17) .
C49 C50 1.416(17) .
C49 H49 0.9500 .
C50 C51 1.523(18) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C57 1.381(17) .
C52 C53 1.409(17) .
C53 C54 1.380(17) .
C54 C55 1.384(18) .
C54 H54 0.9500 .
C55 C56 1.391(18) .
C56 C57 1.378(16) .
C56 H56 0.9500 .
C57 C58 1.496(18) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.420(18) .
C59 H59 0.9500 .
C60 C61 1.397(17) .
C60 H60 0.9500 .
C61 C62 1.408(18) .
C61 H61 0.9500 .
C62 C63 1.396(17) .
C62 H62 0.9500 .
C63 C64 1.47(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.456(18) .
C65 K3 3.23(2) 8_665
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
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_4
O1 Co1 O2 C8 -77.0(17) . .
N2 Co1 O2 C8 91.1(18) . .
O3 Co1 O2 C8 -166.9(17) . .
N1 Co1 O2 C8 13.7(17) . .
K3 Co1 O2 C8 -113.6(17) . .
K1 Co1 O2 C8 176.1(19) . .
O1 Co1 O2 K1 107.0(5) . .
N2 Co1 O2 K1 -85.0(7) . .
O3 Co1 O2 K1 17.1(5) . .
N1 Co1 O2 K1 -162.4(5) . .
K3 Co1 O2 K1 70.4(3) . .
Co1 O1 C1 C2 142.6(16) . .
K3 O1 C1 C2 -59(3) . .
Co1 O1 C1 C6 -42(3) . .
K3 O1 C1 C6 116(2) . .
O1 C1 C2 C3 179(2) . .
C6 C1 C2 C3 4(3) . .
O1 C1 C2 Cl1 0(3) . .
C6 C1 C2 Cl1 -175.6(15) . .
C1 C2 C3 C4 -4(4) . .
Cl1 C2 C3 C4 175.4(17) . .
C2 C3 C4 C5 8(3) . .
C2 C3 C4 Cl2 171.0(16) . .
C3 C4 C5 C6 -13(4) . .
Cl2 C4 C5 C6 -175.4(18) . .
C4 C5 C6 C1 13(4) . .
C4 C5 C6 C7 -170(2) . .
O1 C1 C6 C5 177(2) . .
C2 C1 C6 C5 -8(3) . .
O1 C1 C6 C7 0(3) . .
C2 C1 C6 C7 175.3(19) . .
C14 N1 C7 C6 -175.4(16) . .
C20 N1 C7 C6 66(2) . .
Co1 N1 C7 C6 -57.9(18) . .
C5 C6 C7 N1 -123(2) . .
C1 C6 C7 N1 54(3) . .
Co1 O2 C8 C9 146.5(17) . .
K1 O2 C8 C9 -38(2) . .
Co1 O2 C8 C13 -25(3) . .
K1 O2 C8 C13 150.3(14) . .
C13 C8 C9 C10 2(4) . .
O2 C8 C9 C10 -168.6(18) . .
C13 C8 C9 Cl3 172.0(17) . .
O2 C8 C9 Cl3 1(3) . .
K1 Cl3 C9 C10 -162.5(17) . .
K1 Cl3 C9 C8 28(2) . .
C8 C9 C10 C11 -11(3) . .
Cl3 C9 C10 C11 179.6(17) . .
C9 C10 C11 C12 9(4) . .
C9 C10 C11 Cl4 -170.3(17) . .
C10 C11 C12 C13 2(4) . .
Cl4 C11 C12 C13 -178.6(17) . .
C9 C8 C13 C12 9(3) . .
O2 C8 C13 C12 -179.0(18) . .
C9 C8 C13 C14 -177(2) . .
O2 C8 C13 C14 -6(3) . .
C11 C12 C13 C8 -11(3) . .
C11 C12 C13 C14 175(2) . .
C20 N1 C14 C13 -177.6(18) . .
C7 N1 C14 C13 63(2) . .
Co1 N1 C14 C13 -59(2) . .
C8 C13 C14 N1 54(3) . .
C12 C13 C14 N1 -133(2) . .
C19 N2 C15 C16 -12(3) . .
Co1 N2 C15 C16 -173.4(14) . .
N2 C15 C16 C17 2(3) . .
C15 C16 C17 C18 16(3) . .
C16 C17 C18 C19 -21(3) . .
C15 N2 C19 C18 5(3) . .
Co1 N2 C19 C18 168.8(17) . .
C15 N2 C19 C20 -179.4(17) . .
Co1 N2 C19 C20 -15(2) . .
C17 C18 C19 N2 11(3) . .
C17 C18 C19 C20 -164.5(18) . .
C14 N1 C20 C19 84(2) . .
C7 N1 C20 C19 -162.7(16) . .
Co1 N1 C20 C19 -34.5(19) . .
N2 C19 C20 N1 35(3) . .
C18 C19 C20 N1 -149.0(19) . .
K1 O4 C21 O3 -99(3) 8_665 .
K3 O4 C21 O3 50.1(18) . .
K1 O4 C21 C22 76(3) 8_665 .
K3 O4 C21 C22 -135.5(16) . .
K1 O4 C21 K3 -149(2) 8_665 .
Co1 O3 C21 O4 -129.8(16) . .
K1 O3 C21 O4 38(3) . .
K3 O3 C21 O4 -46.4(17) . .
Co1 O3 C21 C22 56(2) . .
K1 O3 C21 C22 -135.9(15) . .
K3 O3 C21 C22 139.2(17) . .
Co1 O3 C21 K3 -83.4(13) . .
K1 O3 C21 K3 84.9(11) . .
Co2 O5 C23 C28 -34(3) . .
K2 O5 C23 C28 164.9(13) . .
Co2 O5 C23 C24 146.3(18) . .
K2 O5 C23 C24 -15(3) . .
O5 C23 C24 C25 -174(2) . .
C28 C23 C24 C25 7(4) . .
O5 C23 C24 Cl5 4(3) . .
C28 C23 C24 Cl5 -175.7(17) . .
K2 Cl5 C24 C25 -177(2) . .
K2 Cl5 C24 C23 6(2) . .
C23 C24 C25 C26 -3(4) . .
Cl5 C24 C25 C26 180(2) . .
C24 C25 C26 C27 -12(4) . .
C24 C25 C26 Cl6 -164.5(19) . .
C25 C26 C27 C28 24(4) . .
Cl6 C26 C27 C28 176.5(19) . .
C26 C27 C28 C23 -18(3) . .
C26 C27 C28 C29 171(2) . .
O5 C23 C28 C27 -175.6(19) . .
C24 C23 C28 C27 4(3) . .
O5 C23 C28 C29 -4(3) . .
C24 C23 C28 C29 175(2) . .
C42 N3 C29 C28 176(2) . .
C36 N3 C29 C28 50(3) . .
Co2 N3 C29 C28 -65(2) . .
C27 C28 C29 N3 -127(3) . .
C23 C28 C29 N3 63(3) . .
Co2 O6 C30 C35 -27(3) . .
K1 O6 C30 C35 126.7(17) . .
Co2 O6 C30 C31 148.8(13) . .
K1 O6 C30 C31 -57.9(19) . .
O6 C30 C31 C32 -172.6(15) . .
C35 C30 C31 C32 3(3) . .
O6 C30 C31 Cl7 2(2) . .
C35 C30 C31 Cl7 177.5(13) . .
K1 Cl7 C31 C32 -149.6(15) . .
K1 Cl7 C31 C30 36.2(15) . .
C30 C31 C32 C33 -1(3) . .
Cl7 C31 C32 C33 -175.7(16) . .
C31 C32 C33 C34 -2(3) . .
C31 C32 C33 Cl8 -174.4(15) . .
C32 C33 C34 C35 3(3) . .
Cl8 C33 C34 C35 175.5(14) . .
C33 C34 C35 C30 -1(3) . .
C33 C34 C35 C36 166.4(18) . .
O6 C30 C35 C34 173.4(17) . .
C31 C30 C35 C34 -2(3) . .
O6 C30 C35 C36 5(3) . .
C31 C30 C35 C36 -170.7(17) . .
C42 N3 C36 C35 54(3) . .
C29 N3 C36 C35 178.7(18) . .
Co2 N3 C36 C35 -67(2) . .
C34 C35 C36 N3 -119(2) . .
C30 C35 C36 N3 50(3) . .
C41 N4 C37 C38 -12(3) . .
Co2 N4 C37 C38 172.8(15) . .
N4 C37 C38 C39 -3(3) . .
C37 C38 C39 C40 17(4) . .
C38 C39 C40 C41 -15(4) . .
C37 N4 C41 C40 14(4) . .
Co2 N4 C41 C40 -170.4(19) . .
C37 N4 C41 C42 -176(2) . .
Co2 N4 C41 C42 0(3) . .
C39 C40 C41 N4 0(3) . .
C39 C40 C41 C42 -170(2) . .
C29 N3 C42 C41 77(2) . .
C36 N3 C42 C41 -157.0(18) . .
Co2 N3 C42 C41 -38(2) . .
N4 C41 C42 N3 26(3) . .
C40 C41 C42 N3 -163(2) . .
Co2 O7 C43 O8 163.6(12) . .
K2 O7 C43 O8 16(3) . .
K1 O7 C43 O8 -100.4(17) . .
Co2 O7 C43 C44 -28(3) . .
K2 O7 C43 C44 -176.4(12) . .
K1 O7 C43 C44 68(2) . .
Co2 O7 C43 K2 148(2) . .
K1 O7 C43 K2 -116.1(13) . .
Co3 O8 C43 O7 -50(3) . .
K3 O8 C43 O7 90(2) 8_665 .
Co3 O8 C43 C44 140.3(13) . .
K3 O8 C43 C44 -79.8(18) 8_665 .
Co3 O8 C43 K2 -40.6(14) . .
K3 O8 C43 K2 99.3(10) 8_665 .
Co3 O9 C45 C50 -18(3) . .
K3 O9 C45 C50 111(2) 8_665 .
Co3 O9 C45 C46 159.5(14) . .
K3 O9 C45 C46 -71(2) 8_665 .
Co3 O9 C45 K3 -129.2(16) . 8_665
O9 C45 C46 C47 -172.6(19) . .
C50 C45 C46 C47 5(4) . .
K3 C45 C46 C47 141(2) 8_665 .
O9 C45 C46 Cl9 5(3) . .
C50 C45 C46 Cl9 -176.6(17) . .
K3 C45 C46 Cl9 -41.1(17) 8_665 .
K3 Cl9 C46 C45 38.7(17) 8_665 .
K3 Cl9 C46 C47 -143.1(16) 8_665 .
C45 C46 C47 C48 -2(3) . .
Cl9 C46 C47 C48 179.8(18) . .
C46 C47 C48 C49 -3(4) . .
C46 C47 C48 Cl10 -177.5(15) . .
C47 C48 C49 C50 4(5) . .
Cl10 C48 C49 C50 178.6(17) . .
O9 C45 C50 C49 174.0(19) . .
C46 C45 C50 C49 -4(3) . .
K3 C45 C50 C49 -125(2) 8_665 .
O9 C45 C50 C51 -3(3) . .
C46 C45 C50 C51 179.0(19) . .
K3 C45 C50 C51 57(3) 8_665 .
C48 C49 C50 C45 0(4) . .
C48 C49 C50 C51 177(2) . .
C64 N5 C51 C50 55(3) . .
C58 N5 C51 C50 -179.2(17) . .
Co3 N5 C51 C50 -67(2) . .
C45 C50 C51 N5 52(3) . .
C49 C50 C51 N5 -125(2) . .
Co3 O10 C52 C57 44(3) . .
K2 O10 C52 C57 -162.5(16) . .
Co3 O10 C52 C53 -134.4(18) . .
K2 O10 C52 C53 19(3) . .
O10 C52 C53 C54 175(2) . .
C57 C52 C53 C54 -4(4) . .
O10 C52 C53 Cl11 6(3) . .
C57 C52 C53 Cl11 -173.0(17) . .
K2 Cl11 C53 C54 173.9(18) . .
K2 Cl11 C53 C52 -16(2) . .
C52 C53 C54 C55 5(4) . .
Cl11 C53 C54 C55 175.0(19) . .
C53 C54 C55 C56 0(4) . .
C53 C54 C55 Cl12 178.7(18) . .
C54 C55 C56 C57 -5(4) . .
Cl12 C55 C56 C57 176.1(16) . .
C55 C56 C57 C52 6(3) . .
C55 C56 C57 C58 178(2) . .
O10 C52 C57 C56 179(2) . .
C53 C52 C57 C56 -2(4) . .
O10 C52 C57 C58 6(3) . .
C53 C52 C57 C58 -175(2) . .
C56 C57 C58 N5 114(2) . .
C52 C57 C58 N5 -73(2) . .
C51 N5 C58 C57 -172.2(18) . .
C64 N5 C58 C57 -46(2) . .
Co3 N5 C58 C57 71.0(18) . .
C63 N6 C59 C60 4(3) . .
Co3 N6 C59 C60 -160.6(16) . .
N6 C59 C60 C61 4(3) . .
C59 C60 C61 C62 -10(3) . .
C60 C61 C62 C63 11(3) . .
C59 N6 C63 C62 -3(3) . .
Co3 N6 C63 C62 162.0(16) . .
C59 N6 C63 C64 179.4(17) . .
Co3 N6 C63 C64 -15(2) . .
C61 C62 C63 N6 -5(3) . .
C61 C62 C63 C64 173(2) . .
N6 C63 C64 N5 28(3) . .
C62 C63 C64 N5 -149(2) . .
C51 N5 C64 C63 -150.3(19) . .
C58 N5 C64 C63 88(2) . .
Co3 N5 C64 C63 -27(2) . .
K3 O12 C65 O11 79.8(17) 8_665 .
K3 O12 C65 C66 -105.6(18) 8_665 .
Co3 O11 C65 O12 -98.0(19) . .
K2 O11 C65 O12 38(2) . .
Co3 O11 C65 C66 86.8(18) . .
K2 O11 C65 C66 -136.9(13) . .
Co3 O11 C65 K3 -43.3(15) . 8_665
K2 O11 C65 K3 93.0(11) . 8_665
