#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003540.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_7003540
loop_
_publ_author_name
'Chaudhuri, Phalguni'
'Wagner, Rita'
'Pieper, Ulrich'
'Biswas, Biplab'
'Weyhermüller, Thomas'
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_sum            'C60 H69 Co F6 N3 O3'
_chemical_formula_weight         1053.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.64(1)
_cell_angle_beta                 94.02(1)
_cell_angle_gamma                94.25(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6439(3)
_cell_length_b                   14.7847(4)
_cell_length_c                   17.7515(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2758.39(16)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '984 images at 1.0 deg. in ω and 15 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70658
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         17661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+1.6633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                14099
_reflns_number_total             17661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.6633P] 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^)+(0.0324P)^2^+1.6633P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2758.39(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.244561(17) 0.757450(13) 0.745018(10) 0.01277(5) Uani 1 d . . .
O1 O -0.35690(9) 0.72732(7) 0.65683(5) 0.01551(19) Uani 1 d . . .
C1 C -0.30030(13) 0.69677(9) 0.59762(8) 0.0152(2) Uani 1 d . . .
C2 C -0.36352(13) 0.67454(10) 0.52336(8) 0.0171(3) Uani 1 d . . .
C3 C -0.28939(14) 0.64915(10) 0.46500(8) 0.0190(3) Uani 1 d . . .
H3 H -0.3295 0.6353 0.4150 0.023 Uiso 1 calc R . .
C4 C -0.15615(13) 0.64239(10) 0.47495(8) 0.0172(3) Uani 1 d . . .
C5 C -0.09661(13) 0.66035(10) 0.54650(8) 0.0166(3) Uani 1 d . . .
H5 H -0.0086 0.6543 0.5543 0.020 Uiso 1 calc R . .
C6 C -0.16692(13) 0.68813(9) 0.60907(8) 0.0151(2) Uani 1 d . . .
N7 N -0.12069(11) 0.70797(8) 0.68213(6) 0.0148(2) Uani 1 d . . .
C8 C 0.01092(13) 0.71983(10) 0.70055(8) 0.0156(3) Uani 1 d . . .
C9 C 0.06717(14) 0.66714(10) 0.75152(8) 0.0194(3) Uani 1 d . . .
H9 H 0.0178 0.6244 0.7756 0.023 Uiso 1 calc R . .
C10 C 0.19659(15) 0.67889(11) 0.76591(9) 0.0245(3) Uani 1 d . . .
C11 C 0.27324(14) 0.74056(11) 0.73373(10) 0.0249(3) Uani 1 d . . .
H11 H 0.3624 0.7466 0.7442 0.030 Uiso 1 calc R . .
C12 C 0.21276(14) 0.79290(10) 0.68544(9) 0.0209(3) Uani 1 d . . .
C13 C 0.08408(13) 0.78497(10) 0.66781(8) 0.0187(3) Uani 1 d . . .
H13 H 0.0461 0.8227 0.6344 0.022 Uiso 1 calc R . .
C14 C -0.50539(14) 0.68294(11) 0.51090(8) 0.0216(3) Uani 1 d . . .
C15 C -0.57801(15) 0.62107(13) 0.56021(9) 0.0278(3) Uani 1 d . . .
H15A H -0.5632 0.5572 0.5449 0.042 Uiso 1 calc R . .
H15B H -0.6686 0.6286 0.5532 0.042 Uiso 1 calc R . .
H15C H -0.5484 0.6381 0.6139 0.042 Uiso 1 calc R . .
C16 C -0.53260(16) 0.78305(12) 0.53190(9) 0.0283(3) Uani 1 d . . .
H16A H -0.5015 0.8032 0.5849 0.042 Uiso 1 calc R . .
H16B H -0.6239 0.7883 0.5257 0.042 Uiso 1 calc R . .
H16C H -0.4897 0.8215 0.4985 0.042 Uiso 1 calc R . .
C17 C -0.55487(16) 0.65439(15) 0.42763(9) 0.0340(4) Uani 1 d . . .
H17A H -0.5102 0.6928 0.3949 0.051 Uiso 1 calc R . .
H17B H -0.6456 0.6618 0.4217 0.051 Uiso 1 calc R . .
H17C H -0.5404 0.5903 0.4130 0.051 Uiso 1 calc R . .
C18 C -0.08446(14) 0.61818(11) 0.40453(8) 0.0213(3) Uani 1 d . . .
C19 C -0.14276(18) 0.52783(13) 0.35982(10) 0.0343(4) Uani 1 d . . .
H19A H -0.0972 0.5139 0.3144 0.051 Uiso 1 calc R . .
H19B H -0.2319 0.5335 0.3446 0.051 Uiso 1 calc R . .
H19C H -0.1364 0.4785 0.3920 0.051 Uiso 1 calc R . .
C20 C -0.09413(18) 0.69509(13) 0.35375(10) 0.0326(4) Uani 1 d . . .
H20A H -0.0586 0.7530 0.3824 0.049 Uiso 1 calc R . .
H20B H -0.1831 0.6999 0.3375 0.049 Uiso 1 calc R . .
H20C H -0.0469 0.6814 0.3089 0.049 Uiso 1 calc R . .
C21 C 0.05557(16) 0.60861(14) 0.42509(9) 0.0302(4) Uani 1 d . . .
H21A H 0.0637 0.5607 0.4585 0.045 Uiso 1 calc R . .
H21B H 0.0953 0.6667 0.4514 0.045 Uiso 1 calc R . .
H21C H 0.0974 0.5923 0.3786 0.045 Uiso 1 calc R . .
F22 F 0.25117(10) 0.62556(8) 0.81350(7) 0.0423(3) Uani 1 d . . .
F23 F 0.28323(9) 0.85544(7) 0.65303(6) 0.0296(2) Uani 1 d . . .
O31 O -0.19993(9) 0.86962(7) 0.71029(6) 0.01631(19) Uani 1 d . . .
C31 C -0.29427(13) 0.92133(9) 0.71092(8) 0.0153(2) Uani 1 d . . .
C32 C -0.29857(13) 0.99888(10) 0.67041(8) 0.0185(3) Uani 1 d . . .
C33 C -0.40205(14) 1.04838(10) 0.67874(8) 0.0196(3) Uani 1 d . . .
H33 H -0.4076 1.0998 0.6515 0.024 Uiso 1 calc R . .
C34 C -0.50214(13) 1.02793(10) 0.72556(8) 0.0169(3) Uani 1 d . . .
C35 C -0.49426(13) 0.95569(9) 0.76726(8) 0.0156(3) Uani 1 d . . .
H35 H -0.5568 0.9431 0.8011 0.019 Uiso 1 calc R . .
C36 C -0.39212(13) 0.89999(9) 0.75940(7) 0.0147(2) Uani 1 d . . .
N37 N -0.37538(11) 0.82285(8) 0.79270(6) 0.0139(2) Uani 1 d . . .
C38 C -0.42660(12) 0.80877(9) 0.86176(7) 0.0144(2) Uani 1 d . . .
C39 C -0.47640(13) 0.72095(10) 0.87142(8) 0.0160(3) Uani 1 d . . .
H39 H -0.4797 0.6723 0.8312 0.019 Uiso 1 calc R . .
C40 C -0.52051(14) 0.70681(10) 0.94056(8) 0.0189(3) Uani 1 d . . .
C41 C -0.51813(15) 0.77415(11) 1.00120(8) 0.0215(3) Uani 1 d . . .
H41 H -0.5491 0.7624 1.0483 0.026 Uiso 1 calc R . .
C42 C -0.46802(15) 0.85981(10) 0.98937(8) 0.0198(3) Uani 1 d . . .
C43 C -0.42219(13) 0.87973(10) 0.92198(8) 0.0169(3) Uani 1 d . . .
H43 H -0.3886 0.9397 0.9164 0.020 Uiso 1 calc R . .
C44 C -0.19117(14) 1.02276(11) 0.62085(9) 0.0240(3) Uani 1 d . . .
C45 C -0.17940(16) 0.94246(13) 0.55928(9) 0.0303(4) Uani 1 d . . .
H45A H -0.1583 0.8886 0.5835 0.045 Uiso 1 calc R . .
H45B H -0.1126 0.9589 0.5269 0.045 Uiso 1 calc R . .
H45C H -0.2598 0.9287 0.5282 0.045 Uiso 1 calc R . .
C46 C -0.06639(15) 1.04410(12) 0.67120(11) 0.0300(4) Uani 1 d . . .
H46A H -0.0474 0.9906 0.6964 0.045 Uiso 1 calc R . .
H46B H -0.0745 1.0960 0.7097 0.045 Uiso 1 calc R . .
H46C H 0.0022 1.0593 0.6396 0.045 Uiso 1 calc R . .
C47 C -0.21637(18) 1.10670(14) 0.58051(13) 0.0400(5) Uani 1 d . . .
H47A H -0.1466 1.1200 0.5492 0.060 Uiso 1 calc R . .
H47B H -0.2230 1.1594 0.6185 0.060 Uiso 1 calc R . .
H47C H -0.2956 1.0944 0.5481 0.060 Uiso 1 calc R . .
C48 C -0.61401(14) 1.08738(10) 0.72570(8) 0.0189(3) Uani 1 d . . .
C49 C -0.67369(15) 1.08499(11) 0.64402(9) 0.0235(3) Uani 1 d . . .
H49A H -0.7455 1.1228 0.6442 0.035 Uiso 1 calc R . .
H49B H -0.7030 1.0219 0.6238 0.035 Uiso 1 calc R . .
H49C H -0.6107 1.1088 0.6120 0.035 Uiso 1 calc R . .
C50 C -0.56678(17) 1.18633(11) 0.75685(10) 0.0273(3) Uani 1 d . . .
H50A H -0.5300 1.1883 0.8092 0.041 Uiso 1 calc R . .
H50B H -0.6378 1.2249 0.7560 0.041 Uiso 1 calc R . .
H50C H -0.5024 1.2089 0.7252 0.041 Uiso 1 calc R . .
C51 C -0.71624(15) 1.05515(11) 0.77538(9) 0.0232(3) Uani 1 d . . .
H51A H -0.6803 1.0580 0.8280 0.035 Uiso 1 calc R . .
H51B H -0.7479 0.9921 0.7565 0.035 Uiso 1 calc R . .
H51C H -0.7860 1.0948 0.7734 0.035 Uiso 1 calc R . .
F52 F -0.56941(10) 0.62173(6) 0.94950(5) 0.0285(2) Uani 1 d . . .
F53 F -0.46302(10) 0.92765(6) 1.04794(5) 0.0279(2) Uani 1 d . . .
O61 O -0.28638(9) 0.63973(7) 0.77133(5) 0.01554(19) Uani 1 d . . .
C61 C -0.24172(13) 0.62852(9) 0.83932(7) 0.0146(2) Uani 1 d . . .
C62 C -0.26621(13) 0.54544(9) 0.87128(8) 0.0159(3) Uani 1 d . . .
C63 C -0.23298(13) 0.54808(10) 0.94784(8) 0.0170(3) Uani 1 d . . .
H63 H -0.2522 0.4945 0.9711 0.020 Uiso 1 calc R . .
C64 C -0.17131(13) 0.62626(10) 0.99474(8) 0.0164(3) Uani 1 d . . .
C65 C -0.13614(13) 0.70275(10) 0.96163(8) 0.0164(3) Uani 1 d . . .
H65 H -0.0906 0.7540 0.9912 0.020 Uiso 1 calc R . .
C66 C -0.16836(12) 0.70465(9) 0.88265(7) 0.0141(2) Uani 1 d . . .
N67 N -0.14392(11) 0.77494(8) 0.84175(6) 0.0146(2) Uani 1 d . . .
C68 C -0.05970(13) 0.85075(10) 0.87163(8) 0.0169(3) Uani 1 d . . .
C69 C -0.09541(15) 0.93924(10) 0.86803(8) 0.0206(3) Uani 1 d . . .
H69 H -0.1767 0.9492 0.8465 0.025 Uiso 1 calc R . .
C70 C -0.00991(17) 1.01178(11) 0.89645(9) 0.0255(3) Uani 1 d . . .
C71 C 0.10943(16) 1.00260(12) 0.92807(9) 0.0274(3) Uani 1 d . . .
H71 H 0.1665 1.0539 0.9471 0.033 Uiso 1 calc R . .
C72 C 0.14085(15) 0.91450(12) 0.93035(10) 0.0273(3) Uani 1 d . . .
C73 C 0.06074(14) 0.83790(11) 0.90338(9) 0.0221(3) Uani 1 d . . .
H73 H 0.0868 0.7782 0.9063 0.027 Uiso 1 calc R . .
C74 C -0.32543(14) 0.45980(10) 0.82069(8) 0.0191(3) Uani 1 d . . .
C75 C -0.45771(15) 0.47495(11) 0.78545(9) 0.0246(3) Uani 1 d . . .
H75A H -0.5112 0.4944 0.8260 0.037 Uiso 1 calc R . .
H75B H -0.4958 0.4178 0.7567 0.037 Uiso 1 calc R . .
H75C H -0.4501 0.5223 0.7513 0.037 Uiso 1 calc R . .
C76 C -0.23894(15) 0.43574(11) 0.75673(9) 0.0228(3) Uani 1 d . . .
H76A H -0.2298 0.4869 0.7264 0.034 Uiso 1 calc R . .
H76B H -0.2762 0.3810 0.7240 0.034 Uiso 1 calc R . .
H76C H -0.1557 0.4240 0.7790 0.034 Uiso 1 calc R . .
C77 C -0.33935(19) 0.37857(11) 0.86664(9) 0.0300(4) Uani 1 d . . .
H77A H -0.2566 0.3685 0.8906 0.045 Uiso 1 calc R . .
H77B H -0.3725 0.3237 0.8327 0.045 Uiso 1 calc R . .
H77C H -0.3978 0.3916 0.9060 0.045 Uiso 1 calc R . .
C78 C -0.15039(14) 0.62166(10) 1.08024(8) 0.0189(3) Uani 1 d . . .
C79 C -0.28010(17) 0.61027(13) 1.11244(9) 0.0295(4) Uani 1 d . . .
H79A H -0.2685 0.6071 1.1673 0.044 Uiso 1 calc R . .
H79B H -0.3266 0.5539 1.0874 0.044 Uiso 1 calc R . .
H79C H -0.3280 0.6626 1.1032 0.044 Uiso 1 calc R . .
C80 C -0.0776(2) 0.70756(13) 1.12199(9) 0.0344(4) Uani 1 d . . .
H80A H 0.0057 0.7154 1.1022 0.052 Uiso 1 calc R . .
H80B H -0.0671 0.7019 1.1765 0.052 Uiso 1 calc R . .
H80C H -0.1245 0.7607 1.1142 0.052 Uiso 1 calc R . .
C81 C -0.07741(18) 0.53885(13) 1.09533(10) 0.0312(4) Uani 1 d . . .
H81A H 0.0061 0.5455 1.0757 0.047 Uiso 1 calc R . .
H81B H -0.1243 0.4829 1.0697 0.047 Uiso 1 calc R . .
H81C H -0.0675 0.5354 1.1502 0.047 Uiso 1 calc R . .
F82 F -0.04680(12) 1.09721(7) 0.89407(7) 0.0398(3) Uani 1 d . . .
F83 F 0.25731(10) 0.90152(8) 0.96127(8) 0.0458(3) Uani 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'
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'
F F 0.0171 0.0103 '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
O31 Co1 O61 174.89(4) . . ?
O31 Co1 O1 88.55(4) . . ?
O61 Co1 O1 88.28(4) . . ?
O31 Co1 N7 86.47(5) . . ?
O61 Co1 N7 89.25(5) . . ?
O1 Co1 N7 84.68(5) . . ?
O31 Co1 N67 99.23(5) . . ?
O61 Co1 N67 84.16(5) . . ?
O1 Co1 N67 171.70(4) . . ?
N7 Co1 N67 98.61(5) . . ?
O31 Co1 N37 84.08(5) . . ?
O61 Co1 N37 99.85(5) . . ?
O1 Co1 N37 88.66(5) . . ?
N7 Co1 N37 168.57(5) . . ?
N67 Co1 N37 89.26(5) . . ?
C1 O1 Co1 112.68(9) . . ?
O1 C1 C2 123.23(12) . . ?
O1 C1 C6 116.83(12) . . ?
C2 C1 C6 119.92(12) . . ?
C3 C2 C1 116.70(13) . . ?
C3 C2 C14 123.08(13) . . ?
C1 C2 C14 120.18(12) . . ?
C2 C3 C4 124.16(13) . . ?
C5 C4 C3 119.04(13) . . ?
C5 C4 C18 122.31(13) . . ?
C3 C4 C18 118.62(12) . . ?
C4 C5 C6 119.74(13) . . ?
N7 C6 C5 126.01(13) . . ?
N7 C6 C1 113.61(12) . . ?
C5 C6 C1 120.37(12) . . ?
C6 N7 C8 120.13(11) . . ?
C6 N7 Co1 111.57(9) . . ?
C8 N7 Co1 124.78(9) . . ?
C9 C8 C13 120.42(13) . . ?
C9 C8 N7 119.94(13) . . ?
C13 C8 N7 119.64(12) . . ?
C10 C9 C8 117.93(14) . . ?
F22 C10 C9 117.73(14) . . ?
F22 C10 C11 118.39(14) . . ?
C9 C10 C11 123.87(14) . . ?
C12 C11 C10 115.98(14) . . ?
F23 C12 C13 117.79(14) . . ?
F23 C12 C11 118.51(13) . . ?
C13 C12 C11 123.70(14) . . ?
C12 C13 C8 118.05(14) . . ?
C2 C14 C17 111.88(13) . . ?
C2 C14 C16 109.26(13) . . ?
C17 C14 C16 107.75(14) . . ?
C2 C14 C15 110.12(12) . . ?
C17 C14 C15 107.78(14) . . ?
C16 C14 C15 110.01(13) . . ?
C21 C18 C4 112.19(12) . . ?
C21 C18 C20 108.25(14) . . ?
C4 C18 C20 108.36(13) . . ?
C21 C18 C19 108.40(14) . . ?
C4 C18 C19 110.35(13) . . ?
C20 C18 C19 109.23(14) . . ?
C31 O31 Co1 111.29(8) . . ?
O31 C31 C32 123.04(12) . . ?
O31 C31 C36 116.43(12) . . ?
C32 C31 C36 120.40(12) . . ?
C33 C32 C31 116.25(13) . . ?
C33 C32 C44 123.85(13) . . ?
C31 C32 C44 119.89(13) . . ?
C32 C33 C34 124.63(13) . . ?
C35 C34 C33 118.75(13) . . ?
C35 C34 C48 123.16(13) . . ?
C33 C34 C48 118.09(12) . . ?
C34 C35 C36 119.46(13) . . ?
N37 C36 C35 126.52(12) . . ?
N37 C36 C31 113.08(12) . . ?
C35 C36 C31 120.39(12) . . ?
C36 N37 C38 121.64(12) . . ?
C36 N37 Co1 109.64(9) . . ?
C38 N37 Co1 127.15(9) . . ?
C39 C38 C43 119.88(12) . . ?
C39 C38 N37 118.82(12) . . ?
C43 C38 N37 121.21(12) . . ?
C40 C39 C38 118.42(13) . . ?
F52 C40 C41 118.01(12) . . ?
F52 C40 C39 118.21(13) . . ?
C41 C40 C39 123.78(13) . . ?
C40 C41 C42 115.98(13) . . ?
F53 C42 C43 118.41(13) . . ?
F53 C42 C41 117.71(13) . . ?
C43 C42 C41 123.87(14) . . ?
C42 C43 C38 118.06(13) . . ?
C47 C44 C32 111.40(13) . . ?
C47 C44 C45 107.66(15) . . ?
C32 C44 C45 109.87(13) . . ?
C47 C44 C46 108.25(14) . . ?
C32 C44 C46 109.47(13) . . ?
C45 C44 C46 110.16(14) . . ?
C51 C48 C34 112.37(12) . . ?
C51 C48 C49 108.42(12) . . ?
C34 C48 C49 109.51(12) . . ?
C51 C48 C50 108.03(13) . . ?
C34 C48 C50 109.21(12) . . ?
C49 C48 C50 109.26(13) . . ?
C61 O61 Co1 113.36(9) . . ?
O61 C61 C62 122.31(12) . . ?
O61 C61 C66 117.13(12) . . ?
C62 C61 C66 120.54(12) . . ?
C63 C62 C61 116.18(12) . . ?
C63 C62 C74 123.82(12) . . ?
C61 C62 C74 120.00(12) . . ?
C62 C63 C64 124.25(13) . . ?
C65 C64 C63 118.94(12) . . ?
C65 C64 C78 122.77(13) . . ?
C63 C64 C78 118.27(12) . . ?
C64 C65 C66 119.52(13) . . ?
N67 C66 C65 127.07(12) . . ?
N67 C66 C61 113.05(12) . . ?
C65 C66 C61 119.75(12) . . ?
C66 N67 C68 121.16(11) . . ?
C66 N67 Co1 111.15(9) . . ?
C68 N67 Co1 127.60(9) . . ?
C69 C68 C73 119.68(13) . . ?
C69 C68 N67 119.94(13) . . ?
C73 C68 N67 120.37(13) . . ?
C70 C69 C68 118.43(15) . . ?
F82 C70 C71 118.21(14) . . ?
F82 C70 C69 117.79(15) . . ?
C71 C70 C69 123.99(15) . . ?
C72 C71 C70 115.71(14) . . ?
F83 C72 C71 118.15(15) . . ?
F83 C72 C73 117.80(16) . . ?
C71 C72 C73 124.05(15) . . ?
C72 C73 C68 118.13(15) . . ?
C62 C74 C77 110.79(12) . . ?
C62 C74 C76 108.93(12) . . ?
C77 C74 C76 108.46(13) . . ?
C62 C74 C75 111.33(12) . . ?
C77 C74 C75 107.93(13) . . ?
C76 C74 C75 109.35(12) . . ?
C80 C78 C64 112.29(12) . . ?
C80 C78 C79 108.68(14) . . ?
C64 C78 C79 108.36(12) . . ?
C80 C78 C81 108.61(14) . . ?
C64 C78 C81 110.35(12) . . ?
C79 C78 C81 108.48(13) . . ?
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
Co1 O31 1.8753(10) . ?
Co1 O61 1.8836(10) . ?
Co1 O1 1.8911(10) . ?
Co1 N7 1.9184(12) . ?
Co1 N67 1.9394(12) . ?
Co1 N37 1.9406(12) . ?
O1 C1 1.3005(16) . ?
C1 C2 1.4288(19) . ?
C1 C6 1.4372(19) . ?
C2 C3 1.380(2) . ?
C2 C14 1.527(2) . ?
C3 C4 1.429(2) . ?
C4 C5 1.3673(19) . ?
C4 C18 1.531(2) . ?
C5 C6 1.4210(19) . ?
C6 N7 1.3459(17) . ?
N7 C8 1.4092(18) . ?
C8 C9 1.3929(19) . ?
C8 C13 1.398(2) . ?
C9 C10 1.378(2) . ?
C10 F22 1.3515(18) . ?
C10 C11 1.378(2) . ?
C11 C12 1.378(2) . ?
C12 F23 1.3525(17) . ?
C12 C13 1.377(2) . ?
C14 C17 1.534(2) . ?
C14 C16 1.538(2) . ?
C14 C15 1.541(2) . ?
C18 C21 1.530(2) . ?
C18 C20 1.535(2) . ?
C18 C19 1.537(2) . ?
O31 C31 1.3062(17) . ?
C31 C32 1.4238(19) . ?
C31 C36 1.4369(18) . ?
C32 C33 1.374(2) . ?
C32 C44 1.536(2) . ?
C33 C34 1.432(2) . ?
C34 C35 1.3722(19) . ?
C34 C48 1.532(2) . ?
C35 C36 1.4166(19) . ?
C36 N37 1.3615(17) . ?
N37 C38 1.4068(17) . ?
C38 C39 1.3994(19) . ?
C38 C43 1.4042(19) . ?
C39 C40 1.3770(19) . ?
C40 F52 1.3560(16) . ?
C40 C41 1.377(2) . ?
C41 C42 1.382(2) . ?
C42 F53 1.3538(17) . ?
C42 C43 1.3776(19) . ?
C44 C47 1.534(2) . ?
C44 C45 1.537(3) . ?
C44 C46 1.539(2) . ?
C48 C51 1.531(2) . ?
C48 C49 1.537(2) . ?
C48 C50 1.537(2) . ?
O61 C61 1.2990(16) . ?
C61 C62 1.4259(19) . ?
C61 C66 1.4331(19) . ?
C62 C63 1.3755(19) . ?
C62 C74 1.532(2) . ?
C63 C64 1.431(2) . ?
C64 C65 1.3734(19) . ?
C64 C78 1.5286(19) . ?
C65 C66 1.4237(18) . ?
C66 N67 1.3548(17) . ?
N67 C68 1.4099(18) . ?
C68 C69 1.396(2) . ?
C68 C73 1.399(2) . ?
C69 C70 1.378(2) . ?
C70 F82 1.3544(19) . ?
C70 C71 1.375(2) . ?
C71 C72 1.373(3) . ?
C72 F83 1.3561(19) . ?
C72 C73 1.383(2) . ?
C74 C77 1.532(2) . ?
C74 C76 1.538(2) . ?
C74 C75 1.543(2) . ?
C78 C80 1.523(2) . ?
C78 C79 1.536(2) . ?
C78 C81 1.537(2) . ?
