#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:58:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049490.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_7049490
loop_
_publ_author_name
'Sudhakar, Kolanu'
'Mahammed, Atif'
'Fridman, Natalia'
'Gross, Zeev'
_publ_section_title
;
 Trifluoromethylation for affecting the structural, electronic and redox
 properties of cobalt corroles.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4798
_journal_page_last               4810
_journal_paper_doi               10.1039/c9dt00675c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C49 H16 Co F21 N6, C6 H14'
_chemical_formula_sum            'C55 H30 Co F21 N6'
_chemical_formula_weight         1232.78
_chemical_name_common            'Gross107 (Sudhakar)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.051(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.295(4)
_cell_length_b                   15.8010(19)
_cell_length_c                   26.668(3)
_cell_measurement_reflns_used    7499
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.487
_cell_measurement_theta_min      1.572
_cell_volume                     5105.5(17)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-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  0.0780
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7499
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.487
_diffrn_reflns_theta_max         23.487
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1143P)²+7.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5191
_reflns_number_total             7499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00675c2.cif
_cod_data_source_block           Gross107
_cod_depositor_comments
'Adding full bibliography for 7049489--7049491.cif.'
_cod_database_code               7049490
_shelx_shelxl_version_number     2018/3
_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   0.863
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.52235(6) 0.26419(4) 0.19110(3) 0.0297(2) Uani 1 1 d . .
F1 F 0.4163(4) 0.0416(3) 0.01847(19) 0.0908(15) Uani 1 1 d . .
F2 F 0.3112(5) -0.0190(4) -0.0929(2) 0.131(2) Uani 1 1 d . .
F3 F 0.1832(4) 0.0859(4) -0.18525(18) 0.115(2) Uani 1 1 d . .
F4 F 0.1603(6) 0.2484(4) -0.1655(2) 0.133(2) Uani 1 1 d . .
F5 F 0.2623(5) 0.3086(3) -0.05403(19) 0.1024(17) Uani 1 1 d . .
F6 F 0.2488(3) 0.0658(2) 0.2284(2) 0.0745(12) Uani 1 1 d . .
F7 F 0.0682(4) 0.0428(3) 0.2349(2) 0.0919(15) Uani 1 1 d . .
F8 F -0.0749(3) 0.1712(3) 0.20996(19) 0.0798(13) Uani 1 1 d . .
F9 F -0.0372(3) 0.3244(3) 0.1783(2) 0.0804(13) Uani 1 1 d . .
F10 F 0.1420(3) 0.3483(2) 0.17126(19) 0.0651(11) Uani 1 1 d . .
F11 F 0.7013(3) 0.4782(2) 0.38801(16) 0.0710(12) Uani 1 1 d . .
F12 F 0.8212(4) 0.5039(3) 0.50685(17) 0.0921(16) Uani 1 1 d . .
F13 F 0.9326(3) 0.3749(3) 0.58063(15) 0.0759(12) Uani 1 1 d . .
F14 F 0.9247(4) 0.2192(2) 0.53726(17) 0.0835(14) Uani 1 1 d . .
F15 F 0.8061(4) 0.1923(2) 0.41908(16) 0.0735(13) Uani 1 1 d . .
F16 F 0.9753(3) 0.3289(3) 0.41059(18) 0.0820(13) Uani 1 1 d . .
F17 F 0.9118(3) 0.4542(3) 0.38664(18) 0.0793(13) Uani 1 1 d . .
F18 F 1.0166(3) 0.4046(3) 0.35908(18) 0.0910(15) Uani 1 1 d . .
F19 F 0.5639(4) 0.1561(3) -0.01532(18) 0.0801(13) Uani 1 1 d . .
F20 F 0.6651(4) 0.2652(3) 0.00085(18) 0.0888(15) Uani 1 1 d . .
F21 F 0.4889(4) 0.2771(3) -0.04384(17) 0.0728(12) Uani 1 1 d . .
N1 N 0.3785(3) 0.2247(3) 0.13408(18) 0.0316(10) Uani 1 1 d . .
N2 N 0.4978(3) 0.2690(3) 0.25431(19) 0.0301(10) Uani 1 1 d . .
N3 N 0.6678(3) 0.3037(3) 0.24107(19) 0.0332(11) Uani 1 1 d . .
N4 N 0.5632(4) 0.2635(3) 0.13483(19) 0.0339(11) Uani 1 1 d . .
N5 N 0.5778(4) 0.1453(3) 0.21172(18) 0.0334(11) Uani 1 1 d . .
N6 N 0.4710(4) 0.3843(3) 0.1688(2) 0.0471(10) Uani 1 1 d . .
C1 C 0.4003(5) 0.2100(3) 0.0480(2) 0.0371(14) Uani 1 1 d . .
C2 C 0.3383(5) 0.2063(3) 0.0751(2) 0.0339(13) Uani 1 1 d . .
C3 C 0.2248(5) 0.1829(3) 0.0474(3) 0.0400(14) Uani 1 1 d . .
H3 H 0.177226 0.167134 0.007180 0.048 Uiso 1 1 calc R U
C4 C 0.1971(5) 0.1870(4) 0.0884(2) 0.0423(15) Uani 1 1 d . .
H4 H 0.126529 0.175180 0.082102 0.051 Uiso 1 1 calc R U
C5 C 0.2939(4) 0.2125(3) 0.1434(2) 0.0349(13) Uani 1 1 d . .
C6 C 0.3036(4) 0.2227(3) 0.1982(2) 0.0324(13) Uani 1 1 d . .
C7 C 0.4006(4) 0.2488(3) 0.2507(2) 0.0310(12) Uani 1 1 d . .
C8 C 0.4159(5) 0.2584(3) 0.3079(2) 0.0353(13) Uani 1 1 d . .
H8 H 0.362353 0.248371 0.318010 0.042 Uiso 1 1 calc R U
C9 C 0.5214(4) 0.2846(3) 0.3450(2) 0.0341(13) Uani 1 1 d . .
H9 H 0.554813 0.296183 0.385959 0.041 Uiso 1 1 calc R U
C10 C 0.5740(4) 0.2918(3) 0.3121(2) 0.0309(12) Uani 1 1 d . .
C11 C 0.6833(4) 0.3180(3) 0.3343(2) 0.0337(13) Uani 1 1 d . .
C12 C 0.7308(4) 0.3254(3) 0.2998(2) 0.0340(13) Uani 1 1 d . .
C13 C 0.8375(5) 0.3504(4) 0.3112(3) 0.0433(15) Uani 1 1 d . .
C14 C 0.8342(5) 0.3427(4) 0.2582(3) 0.0476(16) Uani 1 1 d . .
H14 H 0.892291 0.355492 0.252056 0.057 Uiso 1 1 calc R U
C15 C 0.7291(5) 0.3125(4) 0.2158(2) 0.0391(14) Uani 1 1 d . .
C16 C 0.6686(5) 0.2880(4) 0.1546(3) 0.0406(14) Uani 1 1 d . .
C17 C 0.6868(5) 0.2811(4) 0.1080(3) 0.0494(16) Uani 1 1 d . .
H17 H 0.752878 0.294650 0.109385 0.059 Uiso 1 1 calc R U
C18 C 0.5902(5) 0.2508(4) 0.0597(3) 0.0435(15) Uani 1 1 d . .
C19 C 0.5110(5) 0.2392(3) 0.0772(2) 0.0352(13) Uani 1 1 d . .
C20 C 0.3435(5) 0.1776(4) -0.0143(2) 0.0396(14) Uani 1 1 d . .
C21 C 0.3534(6) 0.0948(4) -0.0266(3) 0.0573(18) Uani 1 1 d . .
C22 C 0.3022(7) 0.0630(5) -0.0825(4) 0.079(2) Uani 1 1 d . .
C23 C 0.2369(6) 0.1152(7) -0.1298(3) 0.076(2) Uani 1 1 d . .
C24 C 0.2244(7) 0.1969(6) -0.1197(3) 0.077(2) Uani 1 1 d . .
C25 C 0.2765(6) 0.2270(5) -0.0624(3) 0.0584(18) Uani 1 1 d . .
C26 C 0.2028(4) 0.2088(3) 0.2009(2) 0.0363(14) Uani 1 1 d . .
C27 C 0.1800(5) 0.1313(4) 0.2164(3) 0.0475(16) Uani 1 1 d . .
C28 C 0.0871(5) 0.1188(4) 0.2193(3) 0.0522(17) Uani 1 1 d . .
C29 C 0.0152(5) 0.1835(5) 0.2072(3) 0.0514(17) Uani 1 1 d . .
C30 C 0.0344(5) 0.2605(4) 0.1909(3) 0.0500(17) Uani 1 1 d . .
C31 C 0.1267(5) 0.2720(4) 0.1877(3) 0.0416(14) Uani 1 1 d . .
C32 C 0.7528(4) 0.3349(3) 0.4003(2) 0.0355(13) Uani 1 1 d . .
C33 C 0.7561(5) 0.4131(4) 0.4240(2) 0.0431(15) Uani 1 1 d . .
C34 C 0.8177(5) 0.4273(4) 0.4847(3) 0.0518(17) Uani 1 1 d . .
C35 C 0.8741(5) 0.3618(4) 0.5217(2) 0.0486(16) Uani 1 1 d . .
C36 C 0.8707(5) 0.2831(4) 0.5004(3) 0.0490(16) Uani 1 1 d . .
C37 C 0.8094(5) 0.2705(4) 0.4398(3) 0.0449(15) Uani 1 1 d . .
C38 C 0.5332(6) 0.0814(4) 0.1724(4) 0.071(2) Uani 1 1 d . .
H38 H 0.470946 0.093439 0.134217 0.085 Uiso 1 1 calc R U
C39 C 0.5728(7) -0.0008(4) 0.1843(4) 0.082(2) Uani 1 1 d . .
H39 H 0.537385 -0.043385 0.154895 0.098 Uiso 1 1 calc R U
C40 C 0.6585(6) -0.0198(4) 0.2359(3) 0.0605(19) Uani 1 1 d . .
H40 H 0.686179 -0.076049 0.244018 0.073 Uiso 1 1 calc R U
C41 C 0.7093(7) 0.0419(5) 0.2789(4) 0.089(3) Uani 1 1 d . .
H41 H 0.772314 0.029177 0.316667 0.106 Uiso 1 1 calc R U
C42 C 0.6655(6) 0.1230(4) 0.2654(3) 0.072(2) Uani 1 1 d . .
H42 H 0.698636 0.165163 0.295257 0.087 Uiso 1 1 calc R U
C43 C 0.5216(6) 0.4475(4) 0.2075(4) 0.067(2) Uani 1 1 d . .
H43 H 0.576748 0.434248 0.247291 0.080 Uiso 1 1 calc R U
C44 C 0.4965(6) 0.5310(4) 0.1916(4) 0.079(2) Uani 1 1 d . .
H44 H 0.536234 0.574347 0.219752 0.095 Uiso 1 1 calc R U
C45 C 0.4155(7) 0.5516(4) 0.1360(4) 0.073(2) Uani 1 1 d . .
H45 H 0.395912 0.609129 0.125127 0.088 Uiso 1 1 calc R U
C46 C 0.3628(8) 0.4891(5) 0.0961(4) 0.091(3) Uani 1 1 d . .
H46 H 0.305530 0.501915 0.056679 0.110 Uiso 1 1 calc R U
C47 C 0.3938(5) 0.4055(4) 0.1137(3) 0.0471(10) Uani 1 1 d . .
H47 H 0.358446 0.361885 0.085116 0.057 Uiso 1 1 calc R U
C57 C 0.5758(5) 0.2373(5) 0.0009(3) 0.0528(17) Uani 1 1 d . .
C58 C 0.9338(5) 0.3838(5) 0.3667(3) 0.0601(19) Uani 1 1 d . .
C48 C 1.4606(14) 0.0005(15) 0.4698(8) 0.300(11) Uani 1 1 d D .
H48A H 1.477712 -0.049270 0.453483 0.359 Uiso 1 1 calc R U
H48B H 1.478259 0.050791 0.454246 0.359 Uiso 1 1 calc R U
C49 C 1.3374(14) 0.0008(13) 0.4401(6) 0.300(11) Uani 1 1 d D .
H49A H 1.309754 -0.055511 0.442645 0.359 Uiso 1 1 calc R U
H49B H 1.313148 0.043623 0.457913 0.359 Uiso 1 1 calc R U
C50 C 1.298(2) 0.0228(10) 0.3772(7) 0.300(11) Uani 1 1 d D .
H50A H 1.289956 0.084318 0.372031 0.449 Uiso 1 1 calc R U
H50B H 1.227097 -0.004562 0.350646 0.449 Uiso 1 1 calc R U
H50C H 1.352433 0.003089 0.367915 0.449 Uiso 1 1 calc R U
C51 C 0.9843(15) 0.010(2) 0.4656(10) 0.408(14) Uani 1 1 d D .
H51A H 0.964453 -0.045245 0.444699 0.489 Uiso 1 1 calc R U
H51B H 0.916143 0.044336 0.446483 0.489 Uiso 1 1 calc R U
C52 C 1.0623(16) 0.052(2) 0.4520(8) 0.408(14) Uani 1 1 d D .
H52A H 1.121597 0.011348 0.460731 0.489 Uiso 1 1 calc R U
H52B H 1.097187 0.100191 0.479759 0.489 Uiso 1 1 calc R U
C53 C 1.0165(17) 0.085(2) 0.3905(8) 0.408(14) Uani 1 1 d D .
H53A H 1.053059 0.138597 0.392334 0.612 Uiso 1 1 calc R U
H53B H 0.937020 0.094757 0.371451 0.612 Uiso 1 1 calc R U
H53C H 1.029685 0.043717 0.367575 0.612 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'
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'
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
N4 Co1 N3 82.70(19) . .
N4 Co1 N2 173.46(18) . .
N3 Co1 N2 90.77(19) . .
N4 Co1 N1 91.23(19) . .
N3 Co1 N1 173.92(19) . .
N2 Co1 N1 95.30(18) . .
N4 Co1 N5 88.17(18) . .
N3 Co1 N5 89.38(18) . .
N2 Co1 N5 91.52(18) . .
N1 Co1 N5 90.81(18) . .
N4 Co1 N6 89.4(2) . .
N3 Co1 N6 89.38(19) . .
N2 Co1 N6 90.79(19) . .
N1 Co1 N6 90.18(19) . .
N5 Co1 N6 177.4(2) . .
C5 N1 C2 107.6(4) . .
C5 N1 Co1 125.8(4) . .
C2 N1 Co1 126.6(4) . .
C7 N2 C10 107.9(4) . .
C7 N2 Co1 125.7(3) . .
C10 N2 Co1 126.4(4) . .
C15 N3 C12 109.5(4) . .
C15 N3 Co1 116.2(4) . .
C12 N3 Co1 134.4(4) . .
C19 N4 C16 110.3(5) . .
C19 N4 Co1 133.6(4) . .
C16 N4 Co1 116.0(4) . .
C38 N5 C42 114.6(5) . .
C38 N5 Co1 122.4(4) . .
C42 N5 Co1 123.0(4) . .
C47 N6 C43 117.1(5) . .
C47 N6 Co1 121.6(4) . .
C43 N6 Co1 120.9(4) . .
C2 C1 C19 123.6(5) . .
C2 C1 C20 115.7(5) . .
C19 C1 C20 120.7(5) . .
N1 C2 C1 125.2(5) . .
N1 C2 C3 108.2(5) . .
C1 C2 C3 126.6(5) . .
C4 C3 C2 108.2(5) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
C3 C4 C5 107.7(5) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
N1 C5 C6 124.3(5) . .
N1 C5 C4 108.4(5) . .
C6 C5 C4 127.3(5) . .
C5 C6 C7 124.7(5) . .
C5 C6 C26 117.9(5) . .
C7 C6 C26 117.3(5) . .
N2 C7 C6 124.1(5) . .
N2 C7 C8 108.8(5) . .
C6 C7 C8 127.1(5) . .
C9 C8 C7 106.9(5) . .
C9 C8 H8 126.5 . .
C7 C8 H8 126.5 . .
C8 C9 C10 108.7(5) . .
C8 C9 H9 125.7 . .
C10 C9 H9 125.7 . .
N2 C10 C11 126.0(5) . .
N2 C10 C9 107.6(5) . .
C11 C10 C9 126.3(5) . .
C12 C11 C10 124.2(5) . .
C12 C11 C32 119.8(5) . .
C10 C11 C32 115.9(5) . .
N3 C12 C11 118.2(5) . .
N3 C12 C13 106.7(5) . .
C11 C12 C13 135.0(5) . .
C14 C13 C12 107.4(5) . .
C14 C13 C58 123.8(6) . .
C12 C13 C58 128.7(5) . .
C13 C14 C15 107.1(5) . .
C13 C14 H14 126.5 . .
C15 C14 H14 126.5 . .
N3 C15 C14 109.3(5) . .
N3 C15 C16 112.0(5) . .
C14 C15 C16 138.7(6) . .
N4 C16 C17 108.8(5) . .
N4 C16 C15 113.1(5) . .
C17 C16 C15 138.1(5) . .
C18 C17 C16 106.8(5) . .
C18 C17 H17 126.6 . .
C16 C17 H17 126.6 . .
C17 C18 C19 108.0(5) . .
C17 C18 C57 122.9(6) . .
C19 C18 C57 129.0(5) . .
N4 C19 C1 119.6(5) . .
N4 C19 C18 106.0(5) . .
C1 C19 C18 134.4(5) . .
C25 C20 C21 115.4(6) . .
C25 C20 C1 122.8(6) . .
C21 C20 C1 121.7(5) . .
F1 C21 C22 117.7(7) . .
F1 C21 C20 119.1(5) . .
C22 C21 C20 123.3(7) . .
F2 C22 C21 121.6(8) . .
F2 C22 C23 118.9(7) . .
C21 C22 C23 119.5(8) . .
F3 C23 C24 119.5(9) . .
F3 C23 C22 121.2(9) . .
C24 C23 C22 119.2(6) . .
F4 C24 C23 119.8(7) . .
F4 C24 C25 120.3(8) . .
C23 C24 C25 119.9(7) . .
F5 C25 C20 119.0(6) . .
F5 C25 C24 118.3(7) . .
C20 C25 C24 122.7(7) . .
C31 C26 C27 115.9(5) . .
C31 C26 C6 122.1(5) . .
C27 C26 C6 122.0(5) . .
F6 C27 C28 118.6(6) . .
F6 C27 C26 119.5(5) . .
C28 C27 C26 121.9(6) . .
F7 C28 C29 119.5(6) . .
F7 C28 C27 120.1(6) . .
C29 C28 C27 120.4(6) . .
F8 C29 C28 120.3(6) . .
F8 C29 C30 120.5(6) . .
C28 C29 C30 119.2(6) . .
F9 C30 C29 119.5(6) . .
F9 C30 C31 120.7(6) . .
C29 C30 C31 119.8(6) . .
F10 C31 C26 119.4(5) . .
F10 C31 C30 117.8(5) . .
C26 C31 C30 122.8(6) . .
C33 C32 C37 116.6(5) . .
C33 C32 C11 122.2(5) . .
C37 C32 C11 121.0(5) . .
F11 C33 C32 119.7(5) . .
F11 C33 C34 118.5(5) . .
C32 C33 C34 121.7(5) . .
F12 C34 C35 120.0(5) . .
F12 C34 C33 120.9(6) . .
C35 C34 C33 119.1(5) . .
F13 C35 C36 119.4(6) . .
F13 C35 C34 119.4(6) . .
C36 C35 C34 121.2(5) . .
F14 C36 C35 120.5(6) . .
F14 C36 C37 120.8(6) . .
C35 C36 C37 118.7(5) . .
F15 C37 C32 119.0(5) . .
F15 C37 C36 118.3(5) . .
C32 C37 C36 122.6(5) . .
N5 C38 C39 123.9(7) . .
N5 C38 H38 118.1 . .
C39 C38 H38 118.1 . .
C40 C39 C38 120.0(7) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0(7) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 118.0(8) . .
C40 C41 H41 121.0 . .
C42 C41 H41 121.0 . .
N5 C42 C41 123.5(7) . .
N5 C42 H42 118.3 . .
C41 C42 H42 118.3 . .
N6 C43 C44 122.2(7) . .
N6 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C45 C44 C43 120.1(7) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 118.9(7) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C45 C46 C47 118.9(7) . .
C45 C46 H46 120.6 . .
C47 C46 H46 120.6 . .
N6 C47 C46 122.7(6) . .
N6 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
F19 C57 F21 105.3(5) . .
F19 C57 F20 105.7(5) . .
F21 C57 F20 106.1(5) . .
F19 C57 C18 113.7(6) . .
F21 C57 C18 114.7(5) . .
F20 C57 C18 110.7(5) . .
F16 C58 F17 106.4(6) . .
F16 C58 F18 106.1(6) . .
F17 C58 F18 105.5(6) . .
F16 C58 C13 113.3(6) . .
F17 C58 C13 113.7(6) . .
F18 C58 C13 111.2(6) . .
C48 C48 C49 128(2) 3_856 .
C48 C48 H48A 105.3 3_856 .
C49 C48 H48A 105.3 . .
C48 C48 H48B 105.3 3_856 .
C49 C48 H48B 105.3 . .
H48A C48 H48B 106.0 . .
C50 C49 C48 103.2(18) . .
C50 C49 H49A 111.1 . .
C48 C49 H49A 111.1 . .
C50 C49 H49B 111.1 . .
C48 C49 H49B 111.1 . .
H49A C49 H49B 109.1 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C51 123(2) . 3_756
C52 C51 H51A 106.5 . .
C51 C51 H51A 106.5 3_756 .
C52 C51 H51B 106.5 . .
C51 C51 H51B 106.5 3_756 .
H51A C51 H51B 106.5 . .
C51 C52 C53 118.1(19) . .
C51 C52 H52A 107.8 . .
C53 C52 H52A 107.8 . .
C51 C52 H52B 107.8 . .
C53 C52 H52B 107.8 . .
H52A C52 H52B 107.1 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.877(4) .
Co1 N3 1.883(4) .
Co1 N2 1.897(4) .
Co1 N1 1.900(4) .
Co1 N5 1.999(4) .
Co1 N6 2.007(5) .
F1 C21 1.345(8) .
F2 C22 1.345(9) .
F3 C23 1.336(8) .
F4 C24 1.343(9) .
F5 C25 1.342(8) .
F6 C27 1.345(7) .
F7 C28 1.344(7) .
F8 C29 1.342(7) .
F9 C30 1.347(7) .
F10 C31 1.340(7) .
F11 C33 1.340(6) .
F12 C34 1.335(7) .
F13 C35 1.348(6) .
F14 C36 1.332(7) .
F15 C37 1.345(7) .
F16 C58 1.318(8) .
F17 C58 1.341(8) .
F18 C58 1.343(8) .
F19 C57 1.336(8) .
F20 C57 1.351(8) .
F21 C57 1.338(8) .
N1 C5 1.373(7) .
N1 C2 1.390(7) .
N2 C7 1.378(7) .
N2 C10 1.381(7) .
N3 C15 1.368(7) .
N3 C12 1.373(7) .
N4 C19 1.360(7) .
N4 C16 1.362(7) .
N5 C38 1.348(8) .
N5 C42 1.356(8) .
N6 C47 1.331(7) .
N6 C43 1.340(8) .
C1 C2 1.410(8) .
C1 C19 1.420(8) .
C1 C20 1.500(8) .
C2 C3 1.429(8) .
C3 C4 1.346(8) .
C3 H3 0.9500 .
C4 C5 1.441(8) .
C4 H4 0.9500 .
C5 C6 1.400(8) .
C6 C7 1.412(7) .
C6 C26 1.496(8) .
C7 C8 1.430(8) .
C8 C9 1.357(8) .
C8 H8 0.9500 .
C9 C10 1.431(8) .
C9 H9 0.9500 .
C10 C11 1.408(7) .
C11 C12 1.407(8) .
C11 C32 1.517(7) .
C12 C13 1.444(8) .
C13 C14 1.394(8) .
C13 C58 1.484(9) .
C14 C15 1.400(8) .
C14 H14 0.9500 .
C15 C16 1.437(8) .
C16 C17 1.402(8) .
C17 C18 1.381(8) .
C17 H17 0.9500 .
C18 C19 1.446(8) .
C18 C57 1.485(9) .
C20 C25 1.367(9) .
C20 C21 1.374(8) .
C21 C22 1.362(9) .
C22 C23 1.375(12) .
C23 C24 1.350(11) .
C24 C25 1.381(10) .
C26 C31 1.379(8) .
C26 C27 1.386(8) .
C27 C28 1.383(9) .
C28 C29 1.363(9) .
C29 C30 1.368(9) .
C30 C31 1.379(8) .
C32 C33 1.377(8) .
C32 C37 1.378(8) .
C33 C34 1.391(8) .
C34 C35 1.361(9) .
C35 C36 1.357(9) .
C36 C37 1.384(8) .
C38 C39 1.385(10) .
C38 H38 0.9500 .
C39 C40 1.302(10) .
C39 H39 0.9500 .
C40 C41 1.382(10) .
C40 H40 0.9500 .
C41 C42 1.388(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.374(10) .
C43 H43 0.9500 .
C44 C45 1.350(10) .
C44 H44 0.9500 .
C45 C46 1.351(10) .
C45 H45 0.9500 .
C46 C47 1.393(9) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C48 1.39(4) 3_856
C48 C49 1.5000(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.4999(11) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.5000(11) .
C51 C51 1.67(4) 3_756
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.5001(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
