#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:52:37 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/75/7227530.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_7227530
loop_
_publ_author_name
'Xu, Liang'
'Lei, Haitao'
'Zhang, Zongyao'
'Yao, Zhen'
'Li, Jianfeng'
'Yu, Zhiyong'
'Cao, Rui'
_publ_section_title
;
 The effect of the trans axial ligand of cobalt corroles on water
 oxidation activity in neutral aqueous solutions.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9755
_journal_page_last               9761
_journal_paper_doi               10.1039/c6cp08495h
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C49 H22 Co F15 N6 O2'
_chemical_formula_weight         1070.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-12 deposited with the CCDC.
2017-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.663(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   30.225(3)
_cell_length_b                   16.6117(11)
_cell_length_c                   31.830(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.55
_cell_volume                     14282(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2010
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            202842
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.738
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         12113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1420P)²+109.5416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2980
_reflns_number_gt                8232
_reflns_number_total             12113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp08495h2.cif
_cod_data_source_block           mo_xl0613_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227530.cif.
;
_cod_original_cell_volume        14282.3(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2780(2) 0.8703(4) 0.2844(2) 0.0422(16) Uani 1 1 d .
C2 C 0.2988(3) 0.8964(5) 0.3314(2) 0.0508(18) Uani 1 1 d .
H2 H 0.3323 0.8962 0.3525 0.061 Uiso 1 1 calc R
C3 C 0.2610(3) 0.9224(4) 0.3408(2) 0.0490(18) Uani 1 1 d .
H3 H 0.2643 0.9428 0.3692 0.059 Uiso 1 1 calc R
C4 C 0.2157(3) 0.9124(4) 0.2988(2) 0.0417(16) Uani 1 1 d .
C5 C 0.1657(3) 0.9255(4) 0.2879(2) 0.0418(16) Uani 1 1 d .
C6 C 0.1539(3) 0.9570(4) 0.3258(2) 0.0470(17) Uani 1 1 d .
C7 C 0.1586(3) 0.9103(5) 0.3630(3) 0.057(2) Uani 1 1 d .
C8 C 0.1443(4) 0.9365(7) 0.3961(3) 0.076(3) Uani 1 1 d .
C9 C 0.1258(4) 1.0122(9) 0.3928(4) 0.094(4) Uani 1 1 d .
C10 C 0.1210(4) 1.0607(7) 0.3572(4) 0.083(3) Uani 1 1 d .
C11 C 0.1354(3) 1.0342(6) 0.3235(3) 0.068(2) Uani 1 1 d .
C12 C 0.1262(2) 0.9089(4) 0.2440(2) 0.0411(16) Uani 1 1 d .
C13 C 0.0753(3) 0.9244(5) 0.2299(3) 0.0511(18) Uani 1 1 d .
H13 H 0.0616 0.9435 0.2489 0.061 Uiso 1 1 calc R
C14 C 0.0501(3) 0.9061(5) 0.1832(3) 0.0523(19) Uani 1 1 d .
H14 H 0.0162 0.9110 0.1647 0.063 Uiso 1 1 calc R
C15 C 0.0846(2) 0.8783(4) 0.1677(2) 0.0400(15) Uani 1 1 d .
C16 C 0.0758(2) 0.8561(4) 0.1222(2) 0.0416(16) Uani 1 1 d .
C17 C 0.0245(3) 0.8718(5) 0.0842(2) 0.0478(18) Uani 1 1 d .
C18 C 0.0109(3) 0.9477(6) 0.0658(3) 0.068(2) Uani 1 1 d .
C19 C -0.0363(4) 0.9666(6) 0.0320(3) 0.077(3) Uani 1 1 d .
C20 C -0.0714(3) 0.9062(8) 0.0161(3) 0.085(3) Uani 1 1 d .
C21 C -0.0593(3) 0.8316(7) 0.0335(4) 0.082(3) Uani 1 1 d .
C22 C -0.0123(3) 0.8134(6) 0.0669(3) 0.072(3) Uani 1 1 d .
C23 C 0.1109(2) 0.8264(4) 0.1087(2) 0.0429(16) Uani 1 1 d .
C24 C 0.1034(3) 0.8047(5) 0.0624(2) 0.0509(18) Uani 1 1 d .
H24 H 0.0736 0.8070 0.0352 0.061 Uiso 1 1 calc R
C25 C 0.1471(3) 0.7806(5) 0.0655(2) 0.0522(19) Uani 1 1 d .
H25 H 0.1528 0.7626 0.0407 0.063 Uiso 1 1 calc R
C26 C 0.1832(3) 0.7874(4) 0.1134(2) 0.0427(16) Uani 1 1 d .
C27 C 0.2355(3) 0.7734(4) 0.1322(2) 0.0445(16) Uani 1 1 d .
C28 C 0.2541(3) 0.7386(5) 0.1007(2) 0.0492(18) Uani 1 1 d .
C29 C 0.2460(3) 0.6606(5) 0.0852(3) 0.064(2) Uani 1 1 d .
C30 C 0.2634(4) 0.6289(6) 0.0556(4) 0.078(3) Uani 1 1 d .
C31 C 0.2917(3) 0.6757(8) 0.0416(3) 0.075(3) Uani 1 1 d .
C32 C 0.3015(3) 0.7518(7) 0.0561(3) 0.068(2) Uani 1 1 d .
C33 C 0.2833(3) 0.7835(6) 0.0847(3) 0.061(2) Uani 1 1 d .
C34 C 0.2693(2) 0.7914(4) 0.1788(3) 0.0438(16) Uani 1 1 d .
C35 C 0.3207(3) 0.7777(5) 0.2053(3) 0.0541(19) Uani 1 1 d .
H35 H 0.3413 0.7536 0.1943 0.065 Uiso 1 1 calc R
C36 C 0.3349(3) 0.8054(5) 0.2496(3) 0.055(2) Uani 1 1 d .
H36 H 0.3669 0.8044 0.2741 0.066 Uiso 1 1 calc R
C37 C 0.2922(2) 0.8364(4) 0.2517(2) 0.0416(16) Uani 1 1 d .
C38 C 0.2007(3) 0.6749(4) 0.2090(2) 0.0444(16) Uani 1 1 d .
H38 H 0.2106 0.6822 0.1855 0.053 Uiso 1 1 calc R
C39 C 0.2007(3) 0.5976(4) 0.2254(3) 0.0472(17) Uani 1 1 d .
H39 H 0.2108 0.5544 0.2131 0.057 Uiso 1 1 calc R
C40 C 0.1858(2) 0.5851(4) 0.2599(2) 0.0416(16) Uani 1 1 d .
C41 C 0.1714(3) 0.6527(4) 0.2773(2) 0.0444(16) Uani 1 1 d .
H41 H 0.1611 0.6471 0.3006 0.053 Uiso 1 1 calc R
C42 C 0.1729(3) 0.7263(4) 0.2596(2) 0.0427(16) Uani 1 1 d .
H42 H 0.1636 0.7705 0.2718 0.051 Uiso 1 1 calc R
C43 C 0.2024(3) 0.9783(5) 0.1456(3) 0.0552(19) Uani 1 1 d .
H43 H 0.2109 0.9354 0.1319 0.066 Uiso 1 1 calc R
C44 C 0.2012(3) 1.0568(5) 0.1277(3) 0.059(2) Uani 1 1 d .
H44 H 0.2089 1.0653 0.1028 0.071 Uiso 1 1 calc R
C45 C 0.1886(3) 1.1195(5) 0.1478(3) 0.058(2) Uani 1 1 d .
C46 C 0.1783(3) 1.1042(5) 0.1845(3) 0.071(2) Uani 1 1 d .
H46 H 0.1699 1.1460 0.1990 0.085 Uiso 1 1 calc R
C47 C 0.1804(3) 1.0267(5) 0.1998(3) 0.061(2) Uani 1 1 d .
H47 H 0.1734 1.0175 0.2250 0.074 Uiso 1 1 calc R
C48 C 0.1694(4) 0.4942(5) 0.3088(3) 0.066(2) Uani 1 1 d .
H48A H 0.1919 0.5181 0.3382 0.099 Uiso 1 1 calc R
H48B H 0.1678 0.4372 0.3129 0.099 Uiso 1 1 calc R
H48C H 0.1371 0.5173 0.2986 0.099 Uiso 1 1 calc R
C49 C 0.2014(5) 1.2184(6) 0.0997(4) 0.099(4) Uani 1 1 d .
H49A H 0.2354 1.2033 0.1102 0.149 Uiso 1 1 calc R
H49B H 0.1980 1.2754 0.0941 0.149 Uiso 1 1 calc R
H49C H 0.1811 1.1903 0.0711 0.149 Uiso 1 1 calc R
C50 C 0.9520(3) 0.7856(5) 0.1907(3) 0.056(2) Uani 1 1 d .
H50 H 0.9543 0.8414 0.1921 0.067 Uiso 1 1 calc R
C51 C 0.9216(3) 0.7406(5) 0.1530(3) 0.0535(19) Uani 1 1 d .
H51 H 0.8995 0.7607 0.1238 0.064 Uiso 1 1 calc R
C52 C 0.9290(2) 0.6582(4) 0.1658(2) 0.0444(17) Uani 1 1 d .
C53 C 0.9099(2) 0.5871(5) 0.1405(2) 0.0466(17) Uani 1 1 d .
C54 C 0.8728(3) 0.5958(5) 0.0901(2) 0.0537(19) Uani 1 1 d .
C55 C 0.8260(3) 0.6225(6) 0.0769(3) 0.069(2) Uani 1 1 d .
C56 C 0.7915(4) 0.6326(8) 0.0302(3) 0.089(3) Uani 1 1 d .
C57 C 0.8037(5) 0.6158(7) -0.0041(3) 0.084(3) Uani 1 1 d .
C58 C 0.8501(5) 0.5907(8) 0.0068(4) 0.102(4) Uani 1 1 d .
C59 C 0.8848(4) 0.5796(7) 0.0534(3) 0.080(3) Uani 1 1 d .
C60 C 0.9246(2) 0.5101(4) 0.1596(2) 0.0432(16) Uani 1 1 d .
C61 C 0.9061(3) 0.4338(5) 0.1359(3) 0.055(2) Uani 1 1 d .
H61 H 0.8815 0.4270 0.1053 0.066 Uiso 1 1 calc R
C62 C 0.9309(3) 0.3748(5) 0.1661(3) 0.0526(18) Uani 1 1 d .
H62 H 0.9266 0.3198 0.1601 0.063 Uiso 1 1 calc R
C63 C 0.9651(2) 0.4114(4) 0.2094(3) 0.0455(17) Uani 1 1 d .
C64 C 1.0000 0.3728(6) 0.2500 0.048(2) Uani 1 2 d S
C65 C 1.0000 0.2832(6) 0.2500 0.058(3) Uani 1 2 d S
C66 C 1.0178(3) 0.2386(5) 0.2240(3) 0.063(2) Uani 1 1 d .
C67 C 1.0178(4) 0.1558(5) 0.2235(5) 0.086(3) Uani 1 1 d .
C68 C 1.0000 0.1156(7) 0.2500 0.101(6) Uani 1 2 d S
C85 C 1.0488(3) 0.6318(5) 0.1930(3) 0.0531(19) Uani 1 1 d .
H85 H 1.0394 0.6822 0.1988 0.064 Uiso 1 1 calc R
C86 C 1.0688(3) 0.6265(5) 0.1621(3) 0.056(2) Uani 1 1 d .
H86 H 1.0731 0.6726 0.1477 0.068 Uiso 1 1 calc R
C87 C 1.0779(3) 0.4868(5) 0.1769(3) 0.057(2) Uani 1 1 d .
H87 H 1.0883 0.4361 0.1726 0.068 Uiso 1 1 calc R
C88 C 1.0582(3) 0.4965(4) 0.2072(3) 0.0503(18) Uani 1 1 d .
H88 H 1.0557 0.4513 0.2232 0.060 Uiso 1 1 calc R
C93 C 1.1041(5) 0.6031(7) 0.0941(4) 0.098(3) Uani 1 1 d .
H93A H 1.0724 0.6289 0.0785 0.148 Uiso 1 1 calc R
H93B H 1.1138 0.5834 0.0711 0.148 Uiso 1 1 calc R
H93C H 1.1282 0.6411 0.1143 0.148 Uiso 1 1 calc R
C95 C 1.0827(3) 0.5513(5) 0.1524(3) 0.055(2) Uani 1 1 d .
C96 C 0.9792(2) 0.7313(4) 0.2269(3) 0.0465(17) Uani 1 1 d .
Co1 Co 0.19037(3) 0.85072(5) 0.20306(3) 0.0372(3) Uani 1 1 d .
Co2 Co 1.0000 0.57003(8) 0.2500 0.0392(3) Uani 1 2 d S
F1 F 0.2912(2) 0.8612(4) 0.0968(2) 0.0871(17) Uani 1 1 d .
F2 F 0.3278(2) 0.7989(5) 0.0411(2) 0.113(2) Uani 1 1 d .
F3 F 0.3082(3) 0.6439(5) 0.0122(2) 0.120(2) Uani 1 1 d .
F4 F 0.2539(3) 0.5517(4) 0.0411(3) 0.124(2) Uani 1 1 d .
F5 F 0.2203(2) 0.6124(3) 0.0999(2) 0.0976(19) Uani 1 1 d .
F6 F -0.0024(2) 0.7398(4) 0.0823(2) 0.117(3) Uani 1 1 d .
F7 F -0.0943(2) 0.7741(5) 0.0180(3) 0.153(3) Uani 1 1 d .
F8 F -0.1174(2) 0.9235(5) -0.0168(2) 0.128(3) Uani 1 1 d .
F9 F -0.0482(3) 1.0390(5) 0.0152(3) 0.132(3) Uani 1 1 d .
F10 F 0.0440(2) 1.0075(4) 0.0814(2) 0.110(2) Uani 1 1 d .
F11 F 0.1312(2) 1.0844(3) 0.2889(2) 0.0957(18) Uani 1 1 d .
F12 F 0.1040(3) 1.1378(5) 0.3530(3) 0.137(3) Uani 1 1 d .
F13 F 0.1102(3) 1.0388(6) 0.4242(3) 0.148(3) Uani 1 1 d .
F14 F 0.1487(3) 0.8882(5) 0.4317(2) 0.116(2) Uani 1 1 d .
F15 F 0.17688(19) 0.8355(3) 0.36769(17) 0.0713(13) Uani 1 1 d .
F16 F 0.8116(2) 0.6404(5) 0.10963(19) 0.108(2) Uani 1 1 d .
F17 F 0.7463(2) 0.6601(6) 0.0205(2) 0.145(3) Uani 1 1 d .
F18 F 0.7706(3) 0.6252(5) -0.04919(18) 0.129(3) Uani 1 1 d .
F19 F 0.8625(4) 0.5742(7) -0.0276(2) 0.169(4) Uani 1 1 d .
F20 F 0.9302(3) 0.5562(6) 0.0630(2) 0.136(3) Uani 1 1 d .
F21 F 1.0362(2) 0.2777(3) 0.1984(2) 0.0877(16) Uani 1 1 d .
F22 F 1.0345(3) 0.1156(4) 0.1968(3) 0.134(3) Uani 1 1 d .
F23 F 1.0000 0.0351(5) 0.2500 0.168(6) Uani 1 2 d S
N1 N 0.1919(2) 0.9635(4) 0.1808(2) 0.0440(14) Uani 1 1 d .
N2 N 0.18684(19) 0.7400(3) 0.22533(18) 0.0381(13) Uani 1 1 d .
N3 N 0.22775(19) 0.8826(3) 0.26567(19) 0.0403(13) Uani 1 1 d .
N4 N 0.13085(19) 0.8790(3) 0.20555(18) 0.0392(13) Uani 1 1 d .
N5 N 0.16019(19) 0.8153(3) 0.13930(19) 0.0409(13) Uani 1 1 d .
N6 N 0.25346(19) 0.8269(3) 0.20873(19) 0.0418(13) Uani 1 1 d .
N9 N 0.95960(18) 0.4925(3) 0.20526(18) 0.0385(13) Uani 1 1 d .
N10 N 0.9642(2) 0.6553(3) 0.21166(19) 0.0420(13) Uani 1 1 d .
N12 N 1.04209(19) 0.5675(3) 0.2157(2) 0.0430(14) Uani 1 1 d .
O2 O 1.1008(2) 0.5367(4) 0.1218(2) 0.0793(18) Uani 1 1 d .
O3 O 0.1863(3) 1.1979(4) 0.1347(3) 0.090(2) Uani 1 1 d .
O4 O 0.1865(2) 0.5094(3) 0.27421(19) 0.0593(14) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 C1 C2 107.2(6) . .
N3 C1 C37 112.4(6) . .
C2 C1 C37 140.4(7) . .
C3 C2 C1 107.9(6) . .
C2 C3 C4 107.7(7) . .
N3 C4 C5 119.9(6) . .
N3 C4 C3 106.8(6) . .
C5 C4 C3 133.3(7) . .
C12 C5 C4 123.8(6) . .
C12 C5 C6 118.0(6) . .
C4 C5 C6 118.1(6) . .
C7 C6 C11 116.7(8) . .
C7 C6 C5 122.0(7) . .
C11 C6 C5 121.2(7) . .
F15 C7 C6 120.0(7) . .
F15 C7 C8 117.5(8) . .
C6 C7 C8 122.5(9) . .
F14 C8 C9 120.1(10) . .
F14 C8 C7 120.6(11) . .
C9 C8 C7 119.4(10) . .
C10 C9 F13 119.0(13) . .
C10 C9 C8 120.4(9) . .
F13 C9 C8 120.6(13) . .
C9 C10 F12 122.5(11) . .
C9 C10 C11 120.3(10) . .
F12 C10 C11 117.2(11) . .
F11 C11 C6 120.2(8) . .
F11 C11 C10 119.1(9) . .
C6 C11 C10 120.7(9) . .
N4 C12 C5 125.1(6) . .
N4 C12 C13 108.1(6) . .
C5 C12 C13 126.7(6) . .
C14 C13 C12 107.3(7) . .
C13 C14 C15 108.4(6) . .
N4 C15 C16 123.8(6) . .
N4 C15 C14 108.0(6) . .
C16 C15 C14 128.2(6) . .
C15 C16 C23 126.3(6) . .
C15 C16 C17 115.8(6) . .
C23 C16 C17 117.7(6) . .
C18 C17 C22 116.0(7) . .
C18 C17 C16 120.4(7) . .
C22 C17 C16 123.6(7) . .
F10 C18 C17 119.5(7) . .
F10 C18 C19 117.3(9) . .
C17 C18 C19 123.2(9) . .
F9 C19 C20 119.7(9) . .
F9 C19 C18 121.9(10) . .
C20 C19 C18 118.4(9) . .
C21 C20 F8 121.0(11) . .
C21 C20 C19 119.8(8) . .
F8 C20 C19 119.2(10) . .
C20 C21 F7 118.8(9) . .
C20 C21 C22 121.4(9) . .
F7 C21 C22 119.8(10) . .
F6 C22 C21 118.8(9) . .
F6 C22 C17 119.9(7) . .
C21 C22 C17 121.2(9) . .
N5 C23 C16 123.9(6) . .
N5 C23 C24 108.3(6) . .
C16 C23 C24 127.7(6) . .
C25 C24 C23 107.8(6) . .
C24 C25 C26 108.0(6) . .
N5 C26 C25 108.6(6) . .
N5 C26 C27 124.3(6) . .
C25 C26 C27 127.0(6) . .
C34 C27 C26 123.2(6) . .
C34 C27 C28 119.0(6) . .
C26 C27 C28 117.8(6) . .
C29 C28 C33 114.1(7) . .
C29 C28 C27 123.8(7) . .
C33 C28 C27 122.0(7) . .
F5 C29 C28 118.6(7) . .
F5 C29 C30 118.1(8) . .
C28 C29 C30 123.3(8) . .
F4 C30 C31 119.8(10) . .
F4 C30 C29 120.7(10) . .
C31 C30 C29 119.5(9) . .
C32 C31 F3 121.1(10) . .
C32 C31 C30 120.1(9) . .
F3 C31 C30 118.8(11) . .
C31 C32 F2 120.3(9) . .
C31 C32 C33 120.2(9) . .
F2 C32 C33 119.5(10) . .
F1 C33 C32 119.4(8) . .
F1 C33 C28 117.8(7) . .
C32 C33 C28 122.8(9) . .
N6 C34 C27 120.6(6) . .
N6 C34 C35 106.6(6) . .
C27 C34 C35 132.8(7) . .
C36 C35 C34 108.4(7) . .
C35 C36 C37 107.6(6) . .
N6 C37 C1 112.5(6) . .
N6 C37 C36 107.6(6) . .
C1 C37 C36 139.9(6) . .
N2 C38 C39 123.1(6) . .
C40 C39 C38 119.6(6) . .
O4 C40 C39 116.9(6) . .
O4 C40 C41 125.4(6) . .
C39 C40 C41 117.7(6) . .
C42 C41 C40 119.0(6) . .
N2 C42 C41 124.5(6) . .
N1 C43 C44 122.7(8) . .
C45 C44 C43 118.4(8) . .
O3 C45 C46 116.2(8) . .
O3 C45 C44 125.0(8) . .
C46 C45 C44 118.7(8) . .
C45 C46 C47 119.2(9) . .
N1 C47 C46 124.1(8) . .
C51 C50 C96 106.7(7) . .
C50 C51 C52 108.7(6) . .
N10 C52 C53 120.5(6) . .
N10 C52 C51 106.7(6) . .
C53 C52 C51 132.7(6) . .
C52 C53 C60 123.5(6) . .
C52 C53 C54 116.9(7) . .
C60 C53 C54 119.5(6) . .
C55 C54 C59 115.6(7) . .
C55 C54 C53 122.6(7) . .
C59 C54 C53 121.7(7) . .
F16 C55 C54 119.5(7) . .
F16 C55 C56 117.4(8) . .
C54 C55 C56 123.1(9) . .
C57 C56 F17 120.9(9) . .
C57 C56 C55 120.1(10) . .
F17 C56 C55 119.0(10) . .
C56 C57 F18 120.3(11) . .
C56 C57 C58 119.7(9) . .
F18 C57 C58 120.0(11) . .
F19 C58 C57 119.7(10) . .
F19 C58 C59 119.6(12) . .
C57 C58 C59 120.7(10) . .
F20 C59 C58 119.4(9) . .
F20 C59 C54 119.7(8) . .
C58 C59 C54 120.8(10) . .
N9 C60 C53 126.1(6) . .
N9 C60 C61 107.1(6) . .
C53 C60 C61 126.8(6) . .
C62 C61 C60 107.7(7) . .
C61 C62 C63 108.0(7) . .
N9 C63 C64 123.5(7) . .
N9 C63 C62 108.8(6) . .
C64 C63 C62 127.6(7) . .
C63 C64 C63 125.6(9) 2_755 .
C63 C64 C65 117.2(5) 2_755 .
C63 C64 C65 117.2(5) . .
C66 C65 C66 115.5(10) 2_755 .
C66 C65 C64 122.2(5) 2_755 .
C66 C65 C64 122.2(5) . .
F21 C66 C67 118.3(8) . .
F21 C66 C65 118.9(7) . .
C67 C66 C65 122.8(9) . .
F22 C67 C68 120.9(8) . .
F22 C67 C66 120.4(10) . .
C68 C67 C66 118.8(10) . .
F23 C68 C67 119.4(6) . 2_755
F23 C68 C67 119.4(6) . .
C67 C68 C67 121.3(12) 2_755 .
N12 C85 C86 123.6(8) . .
C85 C86 C95 119.3(7) . .
C88 C87 C95 120.3(8) . .
N12 C88 C87 124.2(7) . .
O2 C95 C87 117.0(8) . .
O2 C95 C86 125.8(8) . .
C87 C95 C86 117.2(7) . .
N10 C96 C50 108.9(6) . .
N10 C96 C96 111.3(4) . 2_755
C50 C96 C96 139.4(5) . 2_755
N3 Co1 N6 81.7(2) . .
N3 Co1 N4 90.9(2) . .
N6 Co1 N4 172.6(2) . .
N3 Co1 N5 172.7(2) . .
N6 Co1 N5 91.0(2) . .
N4 Co1 N5 96.4(2) . .
N3 Co1 N2 89.2(2) . .
N6 Co1 N2 89.1(2) . .
N4 Co1 N2 90.6(2) . .
N5 Co1 N2 91.0(2) . .
N3 Co1 N1 90.8(2) . .
N6 Co1 N1 92.7(2) . .
N4 Co1 N1 87.5(2) . .
N5 Co1 N1 89.3(2) . .
N2 Co1 N1 178.1(2) . .
N10 Co2 N10 81.3(3) . 2_755
N10 Co2 N9 173.2(2) . 2_755
N10 Co2 N9 92.0(2) 2_755 2_755
N10 Co2 N9 92.0(2) . .
N10 Co2 N9 173.2(2) 2_755 .
N9 Co2 N9 94.7(3) 2_755 .
N10 Co2 N12 89.1(2) . .
N10 Co2 N12 92.8(2) 2_755 .
N9 Co2 N12 92.4(2) 2_755 .
N9 Co2 N12 85.9(2) . .
N10 Co2 N12 92.8(2) . 2_755
N10 Co2 N12 89.1(2) 2_755 2_755
N9 Co2 N12 85.9(2) 2_755 2_755
N9 Co2 N12 92.4(2) . 2_755
N12 Co2 N12 177.6(3) . 2_755
C43 N1 C47 116.8(7) . .
C43 N1 Co1 121.7(5) . .
C47 N1 Co1 121.5(5) . .
C38 N2 C42 116.2(6) . .
C38 N2 Co1 121.9(4) . .
C42 N2 Co1 121.8(4) . .
C4 N3 C1 110.3(6) . .
C4 N3 Co1 133.4(5) . .
C1 N3 Co1 116.2(5) . .
C15 N4 C12 108.2(5) . .
C15 N4 Co1 124.8(4) . .
C12 N4 Co1 126.9(4) . .
C26 N5 C23 107.4(5) . .
C26 N5 Co1 127.8(4) . .
C23 N5 Co1 124.0(5) . .
C37 N6 C34 109.8(6) . .
C37 N6 Co1 117.0(5) . .
C34 N6 Co1 132.7(4) . .
C63 N9 C60 108.3(5) . .
C63 N9 Co2 126.1(4) . .
C60 N9 Co2 124.8(5) . .
C96 N10 C52 108.9(6) . .
C96 N10 Co2 118.0(4) . .
C52 N10 Co2 132.1(5) . .
C88 N12 C85 115.4(6) . .
C88 N12 Co2 120.0(5) . .
C85 N12 Co2 123.7(5) . .
C95 O2 C93 118.0(8) . .
C45 O3 C49 118.6(8) . .
C40 O4 C48 118.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.375(8) .
C1 C2 1.406(10) .
C1 C37 1.410(10) .
C2 C3 1.374(11) .
C3 C4 1.430(10) .
C4 N3 1.356(9) .
C4 C5 1.406(10) .
C5 C12 1.398(9) .
C5 C6 1.496(10) .
C6 C7 1.368(11) .
C6 C11 1.389(12) .
C7 F15 1.342(10) .
C7 C8 1.380(12) .
C8 F14 1.344(12) .
C8 C9 1.360(16) .
C9 C10 1.345(16) .
C9 F13 1.355(11) .
C10 F12 1.364(12) .
C10 C11 1.395(14) .
C11 F11 1.342(11) .
C12 N4 1.385(8) .
C12 C13 1.421(10) .
C13 C14 1.366(10) .
C14 C15 1.416(10) .
C15 N4 1.376(8) .
C15 C16 1.398(9) .
C16 C23 1.401(10) .
C16 C17 1.502(9) .
C17 C18 1.374(12) .
C17 C22 1.389(11) .
C18 F10 1.337(10) .
C18 C19 1.382(12) .
C19 F9 1.300(11) .
C19 C20 1.381(15) .
C20 C21 1.340(15) .
C20 F8 1.343(10) .
C21 F7 1.344(11) .
C21 C22 1.373(12) .
C22 F6 1.301(10) .
C23 N5 1.377(8) .
C23 C24 1.434(10) .
C24 C25 1.339(10) .
C25 C26 1.428(10) .
C26 N5 1.375(8) .
C26 C27 1.437(10) .
C27 C34 1.404(10) .
C27 C28 1.469(10) .
C28 C29 1.369(11) .
C28 C33 1.413(11) .
C29 F5 1.337(10) .
C29 C30 1.375(13) .
C30 F4 1.350(11) .
C30 C31 1.370(15) .
C31 C32 1.332(14) .
C31 F3 1.349(10) .
C32 F2 1.346(10) .
C32 C33 1.365(12) .
C33 F1 1.337(10) .
C34 N6 1.376(9) .
C34 C35 1.417(10) .
C35 C36 1.357(11) .
C36 C37 1.420(10) .
C37 N6 1.352(8) .
C38 N2 1.345(9) .
C38 C39 1.386(10) .
C39 C40 1.379(10) .
C40 O4 1.335(8) .
C40 C41 1.404(10) .
C41 C42 1.355(9) .
C42 N2 1.354(8) .
C43 N1 1.318(9) .
C43 C44 1.417(11) .
C44 C45 1.364(12) .
C45 O3 1.360(10) .
C45 C46 1.361(12) .
C46 C47 1.369(12) .
C47 N1 1.332(10) .
C48 O4 1.433(9) .
C49 O3 1.423(12) .
C50 C51 1.359(11) .
C50 C96 1.404(10) .
C51 C52 1.418(10) .
C52 N10 1.368(8) .
C52 C53 1.400(10) .
C53 C60 1.401(10) .
C53 C54 1.497(10) .
C54 C55 1.356(11) .
C54 C59 1.395(12) .
C55 F16 1.330(10) .
C55 C56 1.391(12) .
C56 C57 1.327(15) .
C56 F17 1.340(12) .
C57 F18 1.342(10) .
C57 C58 1.351(16) .
C58 F19 1.336(12) .
C58 C59 1.393(14) .
C59 F20 1.322(11) .
C60 N9 1.392(8) .
C60 C61 1.453(10) .
C61 C62 1.342(11) .
C62 C63 1.436(10) .
C63 N9 1.356(9) .
C63 C64 1.403(8) .
C64 C63 1.403(8) 2_755
C64 C65 1.489(14) .
C65 C66 1.387(10) 2_755
C65 C66 1.387(10) .
C66 F21 1.342(10) .
C66 C67 1.377(12) .
C67 F22 1.345(12) .
C67 C68 1.362(12) .
C68 F23 1.336(14) .
C68 C67 1.362(12) 2_755
C85 N12 1.354(9) .
C85 C86 1.368(11) .
C86 C95 1.396(11) .
C87 C88 1.351(10) .
C87 C95 1.369(11) .
C88 N12 1.349(9) .
C93 O2 1.442(11) .
C95 O2 1.338(9) .
C96 N10 1.357(9) .
C96 C96 1.442(14) 2_755
Co1 N3 1.873(5) .
Co1 N6 1.875(5) .
Co1 N4 1.895(5) .
Co1 N5 1.907(5) .
Co1 N2 1.991(6) .
Co1 N1 2.011(6) .
Co2 N10 1.866(5) .
Co2 N10 1.866(5) 2_755
Co2 N9 1.902(5) 2_755
Co2 N9 1.902(5) .
Co2 N12 2.016(6) .
Co2 N12 2.016(6) 2_755
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203171
