#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323625.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_4323625
loop_
_publ_author_name
'Michael Ruf'
'Bruce C. Noll'
'Markus D. Groner'
'Gordon T. Yee'
'Cortlandt G. Pierpont'
_publ_contact_author
;
 Cortlandt G. Pierpont
;
_publ_contact_author_email       cortlandt.pierpont@colorado.edu
_publ_contact_author_fax         3034920951
_publ_contact_author_phone       3034928420
_publ_section_title
;
 Pocket Semiquinonate Complexes of Cobalt(II), Copper(II), and Zinc(II)
 Prepared with the Hydrotris(cumenylmethylpyrazolyl)borate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4860
_journal_page_last               4865
_journal_paper_doi               10.1021/ic970244t
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Dichloromethane/Acetonitrile
_chemical_formula_sum            'C81.5 H96 B2 Cl5 Co N13'
_chemical_formula_weight         1508.50
_chemical_name_systematic
;
 Bis[hydrotris(3-cumenyl-5-methyl-pyrazol-1-yl)borato]cobalt(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7189(4)
_cell_length_b                   17.4806(3)
_cell_length_c                   25.7123(6)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0
_cell_volume                     7964.1(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      148(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50964
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.831162
_exptl_absorpt_correction_T_min  0.747864
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       'Pyramid   '
_exptl_crystal_F_000             3178
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0538
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0757P)²+9.4458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1577
_refine_ls_wR_factor_obs         0.1438
_reflns_number_observed          8203
_reflns_number_total             9817
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970244t_1.cif
_cod_data_source_block           (TpCum,Me)2Co
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+9.4458P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+9.4458P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C81.50 H96 B2 Cl5 Co N13'
_cod_database_code               4323625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.0000 0.30005(2) 0.2500 0.01598(10) Uani 1 d S .
N1 N 0.09328(9) 0.21642(9) 0.23157(6) 0.0181(3) Uani 1 d . .
N2 N 0.07976(9) 0.39650(9) 0.23887(6) 0.0177(3) Uani 1 d . .
N3 N 0.03363(9) 0.28886(9) 0.33017(6) 0.0184(3) Uani 1 d . .
N4 N 0.16058(9) 0.24141(9) 0.25268(6) 0.0177(3) Uani 1 d . .
N5 N 0.14802(9) 0.38449(9) 0.26287(6) 0.0186(3) Uani 1 d . .
N6 N 0.11035(9) 0.29681(9) 0.33736(6) 0.0191(3) Uani 1 d . .
C1 C 0.21899(11) 0.19867(11) 0.23492(8) 0.0236(4) Uani 1 d . .
C2 C 0.18990(11) 0.14393(11) 0.20220(8) 0.0238(4) Uani 1 d . .
H2A H 0.21736(11) 0.10574(11) 0.18395(8) 0.029 Uiso 1 calc R .
C3 C 0.11140(11) 0.15568(10) 0.20109(7) 0.0187(3) Uani 1 d . .
C4 C 0.29980(13) 0.21365(14) 0.24997(10) 0.0352(5) Uani 1 d . .
H4A H 0.30191(13) 0.25697(14) 0.27411(10) 0.053 Uiso 1 calc R .
H4B H 0.32928(13) 0.22562(14) 0.21876(10) 0.053 Uiso 1 calc R .
H4C H 0.32080(13) 0.16809(14) 0.26682(10) 0.053 Uiso 1 calc R .
C5 C 0.05726(11) 0.10638(10) 0.17272(7) 0.0204(4) Uani 1 d . .
C6 C 0.08432(12) 0.05131(13) 0.13778(9) 0.0291(4) Uani 1 d . .
H6A H 0.13715(12) 0.04702(13) 0.13217(9) 0.035 Uiso 1 calc R .
C7 C 0.03553(13) 0.00272(13) 0.11107(9) 0.0317(5) Uani 1 d . .
H7A H 0.05578(13) -0.03412(13) 0.08777(9) 0.038 Uiso 1 calc R .
C8 C -0.04272(12) 0.00707(12) 0.11787(8) 0.0264(4) Uani 1 d . .
C9 C -0.06927(12) 0.06219(12) 0.15228(8) 0.0248(4) Uani 1 d . .
H9A H -0.12214(12) 0.06705(12) 0.15742(8) 0.030 Uiso 1 calc R .
C10 C -0.02070(12) 0.11060(11) 0.17951(8) 0.0227(4) Uani 1 d . .
H10A H -0.04108(12) 0.14703(11) 0.20305(8) 0.027 Uiso 1 calc R .
C11 C -0.09693(13) -0.04560(13) 0.08909(9) 0.0335(5) Uani 1 d . .
H11A H -0.14842(13) -0.03540(13) 0.10342(9) 0.040 Uiso 1 calc R .
C12 C -0.1000(2) -0.0269(2) 0.03138(13) 0.0696(11) Uani 1 d . .
H12A H -0.1107(2) 0.0277(2) 0.02680(13) 0.104 Uiso 1 calc R .
H12B H -0.1399(2) -0.0571(2) 0.01485(13) 0.104 Uiso 1 calc R .
H12C H -0.0513(2) -0.0393(2) 0.01530(13) 0.104 Uiso 1 calc R .
C13 C -0.0806(2) -0.1295(2) 0.0984(2) 0.0633(10) Uani 1 d . .
H13A H -0.0790(2) -0.1394(2) 0.1359(2) 0.095 Uiso 1 calc R .
H13B H -0.0318(2) -0.1427(2) 0.0829(2) 0.095 Uiso 1 calc R .
H13C H -0.1204(2) -0.1605(2) 0.0824(2) 0.095 Uiso 1 calc R .
C14 C 0.19357(11) 0.44589(11) 0.25700(8) 0.0247(4) Uani 1 d . .
C15 C 0.15430(11) 0.49983(12) 0.22881(8) 0.0257(4) Uani 1 d . .
H15A H 0.17170(11) 0.54904(12) 0.21870(8) 0.031 Uiso 1 calc R .
C16 C 0.08350(11) 0.46759(11) 0.21800(7) 0.0193(4) Uani 1 d . .
C17 C 0.27236(13) 0.45067(14) 0.27870(12) 0.0411(6) Uani 1 d . .
H17A H 0.28446(13) 0.40301(14) 0.29696(12) 0.062 Uiso 1 calc R .
H17B H 0.27559(13) 0.49368(14) 0.30304(12) 0.062 Uiso 1 calc R .
H17C H 0.30830(13) 0.45842(14) 0.25021(12) 0.062 Uiso 1 calc R .
C18 C 0.02421(11) 0.50760(11) 0.18787(7) 0.0194(4) Uani 1 d . .
C19 C -0.02698(12) 0.47040(11) 0.15516(8) 0.0229(4) Uani 1 d . .
H19A H -0.02494(12) 0.41631(11) 0.15184(8) 0.028 Uiso 1 calc R .
C20 C -0.08089(12) 0.51139(12) 0.12739(8) 0.0263(4) Uani 1 d . .
H20A H -0.11519(12) 0.48467(12) 0.10556(8) 0.032 Uiso 1 calc R .
C21 C -0.08568(11) 0.59097(12) 0.13091(8) 0.0248(4) Uani 1 d . .
C22 C -0.03378(12) 0.62833(11) 0.16267(8) 0.0249(4) Uani 1 d . .
H22A H -0.03534(12) 0.68250(11) 0.16538(8) 0.030 Uiso 1 calc R .
C23 C 0.02038(11) 0.58766(11) 0.19053(8) 0.0223(4) Uani 1 d . .
H23A H 0.05534(11) 0.61462(11) 0.21172(8) 0.027 Uiso 1 calc R .
C24 C -0.14466(13) 0.63609(13) 0.10053(10) 0.0335(5) Uani 1 d . .
H24A H -0.14710(13) 0.68839(13) 0.11621(10) 0.040 Uiso 1 calc R .
C25 C -0.1212(2) 0.6457(2) 0.04430(12) 0.0681(10) Uani 1 d . .
H25A H -0.1600(2) 0.6748(2) 0.02564(12) 0.102 Uiso 1 calc R .
H25B H -0.1155(2) 0.5952(2) 0.02818(12) 0.102 Uiso 1 calc R .
H25C H -0.0731(2) 0.6732(2) 0.04269(12) 0.102 Uiso 1 calc R .
C26 C -0.2232(2) 0.6007(2) 0.1056(2) 0.0704(11) Uani 1 d . .
H26A H -0.2361(2) 0.5955(2) 0.1425(2) 0.106 Uiso 1 calc R .
H26B H -0.2235(2) 0.5501(2) 0.0892(2) 0.106 Uiso 1 calc R .
H26C H -0.2603(2) 0.6337(2) 0.0885(2) 0.106 Uiso 1 calc R .
C27 C 0.12783(12) 0.29300(12) 0.38874(8) 0.0243(4) Uani 1 d . .
C28 C 0.06139(12) 0.28081(12) 0.41566(8) 0.0261(4) Uani 1 d . .
H28A H 0.05585(12) 0.27481(12) 0.45218(8) 0.031 Uiso 1 calc R .
C29 C 0.00365(11) 0.27908(11) 0.37819(7) 0.0204(4) Uani 1 d . .
C30 C 0.20547(13) 0.3055(2) 0.40989(9) 0.0343(5) Uani 1 d . .
H30A H 0.24096(13) 0.3125(2) 0.38105(9) 0.051 Uiso 1 calc R .
H30B H 0.22062(13) 0.2609(2) 0.43056(9) 0.051 Uiso 1 calc R .
H30C H 0.20570(13) 0.3512(2) 0.43193(9) 0.051 Uiso 1 calc R .
C31 C -0.07782(11) 0.27157(11) 0.39087(7) 0.0211(4) Uani 1 d . .
C32 C -0.13262(12) 0.31982(12) 0.36957(8) 0.0248(4) Uani 1 d . .
H32A H -0.11828(12) 0.35745(12) 0.34480(8) 0.030 Uiso 1 calc R .
C33 C -0.20804(12) 0.31331(12) 0.38426(8) 0.0266(4) Uani 1 d . .
H33A H -0.24441(12) 0.34643(12) 0.36911(8) 0.032 Uiso 1 calc R .
C34 C -0.23127(12) 0.25908(12) 0.42082(7) 0.0244(4) Uani 1 d . .
C35 C -0.17629(12) 0.21158(12) 0.44230(8) 0.0258(4) Uani 1 d . .
H35A H -0.19062(12) 0.17429(12) 0.46729(8) 0.031 Uiso 1 calc R .
C36 C -0.10055(12) 0.21771(11) 0.42781(8) 0.0247(4) Uani 1 d . .
H36A H -0.06413(12) 0.18490(11) 0.44323(8) 0.030 Uiso 1 calc R .
C37 C -0.31352(13) 0.25273(14) 0.43715(9) 0.0318(5) Uani 1 d . .
H37A H -0.31705(13) 0.21089(14) 0.46356(9) 0.038 Uiso 1 calc R .
C38 C -0.34154(15) 0.3263(2) 0.46291(11) 0.0439(6) Uani 1 d . .
H38A H -0.39457(15) 0.3202(2) 0.47291(11) 0.066 Uiso 1 calc R .
H38B H -0.33683(15) 0.3690(2) 0.43838(11) 0.066 Uiso 1 calc R .
H38C H -0.31118(15) 0.3370(2) 0.49394(11) 0.066 Uiso 1 calc R .
C39 C -0.3643(2) 0.2307(2) 0.39143(11) 0.0545(8) Uani 1 d . .
H39A H -0.4168(2) 0.2272(2) 0.40335(11) 0.082 Uiso 1 calc R .
H39B H -0.3483(2) 0.1812(2) 0.37745(11) 0.082 Uiso 1 calc R .
H39C H -0.3605(2) 0.2698(2) 0.36419(11) 0.082 Uiso 1 calc R .
B B 0.16514(12) 0.30885(12) 0.29139(8) 0.0188(4) Uani 1 d . .
H10B H 0.21772(12) 0.31145(12) 0.30542(8) 0.023 Uiso 1 calc R .
C40 C 0.1140(2) 0.5186(2) 0.06411(12) 0.0612(9) Uani 1 d . .
H40A H 0.0890(2) 0.5403(2) 0.09525(12) 0.073 Uiso 1 calc R .
H40B H 0.0982(2) 0.4646(2) 0.06074(12) 0.073 Uiso 1 calc R .
Cl1 Cl 0.08523(6) 0.57010(5) 0.00828(3) 0.0658(2) Uani 1 d . .
Cl2 Cl 0.21279(7) 0.52310(6) 0.07205(5) 0.0896(4) Uani 1 d . .
N7 N 0.0000 -0.2170(5) 0.2500 0.083(3) Uani 0.50 d SP .
C41 C 0.0000 -0.1519(4) 0.2500 0.039(2) Uani 0.50 d SP .
C42 C 0.0000 -0.0740(3) 0.2500 0.0638(13) Uani 1 d S .
Cl3 Cl 0.0599(2) -0.1413(2) 0.2128(2) 0.1416(14) Uani 0.50 d P .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N3 Co N3 169.58(8) 3 . ?
N3 Co N2 90.93(6) 3 3 ?
N3 Co N2 96.99(6) . 3 ?
N3 Co N2 97.00(6) 3 . ?
N3 Co N2 90.93(6) . . ?
N2 Co N2 81.08(8) 3 . ?
N3 Co N1 86.72(6) 3 . ?
N3 Co N1 86.53(6) . . ?
N2 Co N1 170.36(6) 3 . ?
N2 Co N1 89.92(6) . . ?
N3 Co N1 86.53(6) 3 3 ?
N3 Co N1 86.72(6) . 3 ?
N2 Co N1 89.92(6) 3 3 ?
N2 Co N1 170.36(6) . 3 ?
N1 Co N1 99.26(8) . 3 ?
C3 N1 N4 105.67(15) . . ?
C3 N1 Co 143.19(13) . . ?
N4 N1 Co 110.18(11) . . ?
C16 N2 N5 105.95(15) . . ?
C16 N2 Co 141.17(13) . . ?
N5 N2 Co 112.76(11) . . ?
C29 N3 N6 106.09(15) . . ?
C29 N3 Co 140.79(13) . . ?
N6 N3 Co 113.05(11) . . ?
C1 N4 N1 110.6(2) . . ?
C1 N4 B 126.7(2) . . ?
N1 N4 B 122.67(15) . . ?
C14 N5 N2 110.8(2) . . ?
C14 N5 B 128.1(2) . . ?
N2 N5 B 121.18(15) . . ?
C27 N6 N3 110.5(2) . . ?
C27 N6 B 127.4(2) . . ?
N3 N6 B 122.08(15) . . ?
N4 C1 C2 107.7(2) . . ?
N4 C1 C4 122.9(2) . . ?
C2 C1 C4 129.4(2) . . ?
C1 C2 C3 106.4(2) . . ?
N1 C3 C2 109.7(2) . . ?
N1 C3 C5 125.9(2) . . ?
C2 C3 C5 124.4(2) . . ?
C10 C5 C6 117.1(2) . . ?
C10 C5 C3 123.3(2) . . ?
C6 C5 C3 119.6(2) . . ?
C7 C6 C5 121.5(2) . . ?
C6 C7 C8 121.3(2) . . ?
C9 C8 C7 116.9(2) . . ?
C9 C8 C11 121.0(2) . . ?
C7 C8 C11 122.1(2) . . ?
C8 C9 C10 122.1(2) . . ?
C5 C10 C9 121.1(2) . . ?
C13 C11 C12 111.7(3) . . ?
C13 C11 C8 112.9(2) . . ?
C12 C11 C8 111.5(2) . . ?
N5 C14 C15 107.5(2) . . ?
N5 C14 C17 123.8(2) . . ?
C15 C14 C17 128.7(2) . . ?
C14 C15 C16 106.3(2) . . ?
N2 C16 C15 109.5(2) . . ?
N2 C16 C18 127.3(2) . . ?
C15 C16 C18 123.2(2) . . ?
C19 C18 C23 117.5(2) . . ?
C19 C18 C16 123.7(2) . . ?
C23 C18 C16 118.7(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 C21 121.4(2) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 C24 120.7(2) . . ?
C20 C21 C24 121.6(2) . . ?
C21 C22 C23 121.2(2) . . ?
C22 C23 C18 121.2(2) . . ?
C25 C24 C21 111.0(2) . . ?
C25 C24 C26 112.1(3) . . ?
C21 C24 C26 111.8(2) . . ?
N6 C27 C28 107.5(2) . . ?
N6 C27 C30 123.8(2) . . ?
C28 C27 C30 128.6(2) . . ?
C27 C28 C29 106.3(2) . . ?
N3 C29 C28 109.7(2) . . ?
N3 C29 C31 126.3(2) . . ?
C28 C29 C31 124.0(2) . . ?
C36 C31 C32 118.2(2) . . ?
C36 C31 C29 119.3(2) . . ?
C32 C31 C29 122.4(2) . . ?
C33 C32 C31 120.7(2) . . ?
C32 C33 C34 121.4(2) . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 C37 121.1(2) . . ?
C33 C34 C37 121.2(2) . . ?
C34 C35 C36 121.3(2) . . ?
C31 C36 C35 120.7(2) . . ?
C34 C37 C39 111.7(2) . . ?
C34 C37 C38 111.7(2) . . ?
C39 C37 C38 110.7(2) . . ?
N5 B N6 110.9(2) . . ?
N5 B N4 109.73(15) . . ?
N6 B N4 110.86(15) . . ?
Cl2 C40 Cl1 110.9(2) . . ?
C41 N7 Cl3 47.2(2) . . ?
C41 N7 Cl3 47.2(2) . 3 ?
Cl3 N7 Cl3 94.3(4) . 3 ?
N7 C41 C42 180.0 . . ?
N7 C41 Cl3 97.4(3) . . ?
C42 C41 Cl3 82.6(3) . . ?
N7 C41 Cl3 97.4(3) . 3 ?
C42 C41 Cl3 82.6(3) . 3 ?
Cl3 C41 Cl3 165.2(7) . 3 ?
C41 C42 Cl3 50.5(2) . . ?
C41 C42 Cl3 50.5(2) . 3 ?
Cl3 C42 Cl3 101.1(4) . 3 ?
C41 Cl3 C42 46.9(3) . . ?
C41 Cl3 N7 35.4(4) . . ?
C42 Cl3 N7 82.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N3 2.155(2) 3 ?
Co N3 2.155(2) . ?
Co N2 2.219(2) 3 ?
Co N2 2.219(2) . ?
Co N1 2.257(2) . ?
Co N1 2.257(2) 3 ?
N1 C3 1.358(2) . ?
N1 N4 1.381(2) . ?
N2 C16 1.355(2) . ?
N2 N5 1.374(2) . ?
N3 C29 1.355(2) . ?
N3 N6 1.379(2) . ?
N4 C1 1.356(2) . ?
N4 B 1.545(3) . ?
N5 C14 1.351(2) . ?
N5 B 1.542(2) . ?
N6 C27 1.359(2) . ?
N6 B 1.544(3) . ?
C1 C2 1.375(3) . ?
C1 C4 1.506(3) . ?
C2 C3 1.406(3) . ?
C3 C5 1.482(3) . ?
C5 C10 1.394(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.390(3) . ?
C8 C11 1.522(3) . ?
C9 C10 1.395(3) . ?
C11 C13 1.513(4) . ?
C11 C12 1.520(4) . ?
C14 C15 1.378(3) . ?
C14 C17 1.506(3) . ?
C15 C16 1.403(3) . ?
C16 C18 1.481(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.392(3) . ?
C21 C24 1.525(3) . ?
C22 C23 1.393(3) . ?
C24 C25 1.513(4) . ?
C24 C26 1.529(4) . ?
C27 C28 1.382(3) . ?
C27 C30 1.495(3) . ?
C28 C29 1.406(3) . ?
C29 C31 1.486(3) . ?
C31 C36 1.397(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.394(3) . ?
C34 C37 1.521(3) . ?
C35 C36 1.397(3) . ?
C37 C39 1.530(3) . ?
C37 C38 1.530(4) . ?
C40 Cl2 1.764(4) . ?
C40 Cl1 1.769(4) . ?
N7 C41 1.138(11) . ?
N7 Cl3 1.948(7) . ?
N7 Cl3 1.948(7) 3 ?
C41 C42 1.362(9) . ?
C41 Cl3 1.440(5) . ?
C41 Cl3 1.440(5) 3 ?
C42 Cl3 1.850(5) . ?
C42 Cl3 1.850(5) 3 ?
