#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:32:17 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/01/7040156.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_7040156
loop_
_publ_author_name
'Cho, Yae In'
'Ward, Meredith L.'
'Rose, Michael J.'
_publ_section_title
;
 Substituent effects of N4 Schiff base ligands on the formation of
 fluoride-bridged dicobalt(ii) complexes via B-F abstraction: structures
 and magnetism.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13466
_journal_page_last               13476
_journal_paper_doi               10.1039/c6dt02104b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C51 H59 B4 Co2 F16 N15 O'
_chemical_formula_weight         1363.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'I -2y'
_space_group_name_H-M_alt        'I 1 m 1'
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.845(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.700(2)
_cell_length_b                   16.893(4)
_cell_length_c                   17.361(4)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2734
_cell_measurement_theta_min      2.4341
_cell_volume                     3100.8(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23211
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.633
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0550
_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)+(0.0340P)²+7.4434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                5720
_reflns_number_total             7005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02104b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7040154--7040158.cif.'
_cod_original_cell_volume        3100.8(11)
_cod_database_code               7040156
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C100 C 0.7898(6) 0.3287(4) 0.0776(4) 0.0307(14) Uani 1 1 d . U . . .
H100 H 0.7262 0.3453 0.1067 0.037 Uiso 1 1 calc R U . . .
C101 C 0.8014(6) 0.3684(4) 0.0089(4) 0.0372(16) Uani 1 1 d . U . . .
H101 H 0.7466 0.4112 -0.0083 0.045 Uiso 1 1 calc R U . . .
C102 C 0.8938(6) 0.3448(4) -0.0343(4) 0.0370(16) Uani 1 1 d . U . . .
H102 H 0.9032 0.3711 -0.0815 0.044 Uiso 1 1 calc R U . . .
C103 C 0.9731(6) 0.2814(4) -0.0069(4) 0.0306(14) Uani 1 1 d . U . . .
H103 H 1.0374 0.2638 -0.0350 0.037 Uiso 1 1 calc R U . . .
C104 C 0.9552(5) 0.2451(3) 0.0624(3) 0.0230(12) Uani 1 1 d . U . . .
C105 C 1.0344(5) 0.1779(3) 0.0955(3) 0.0224(12) Uani 1 1 d . U . . .
H105 H 1.1028 0.1601 0.0710 0.027 Uiso 1 1 calc R U . . .
C106 C 1.0924(5) 0.0761(3) 0.1875(4) 0.0244(13) Uani 1 1 d . U . . .
H10A H 1.1011 0.0739 0.2451 0.029 Uiso 1 1 calc R U . . .
H10B H 1.1777 0.0826 0.1729 0.029 Uiso 1 1 calc R U . . .
C107 C 1.0314(7) 0.0000 0.1520(5) 0.0198(16) Uani 1 2 d S TU P . .
H10C H 1.0354 0.0000 0.0954 0.024 Uiso 1 2 calc R U P . .
H10D H 0.9410 0.0000 0.1583 0.024 Uiso 1 2 calc R U P . .
C120 C 1.0373(5) 0.2510(4) 0.3535(3) 0.0232(12) Uani 1 1 d . U . . .
C121 C 1.1167(6) 0.2950(4) 0.4075(4) 0.0341(15) Uani 1 1 d . U . . .
H121 H 1.1272 0.2816 0.4613 0.041 Uiso 1 1 calc R U . . .
C122 C 1.1803(7) 0.3584(5) 0.3826(4) 0.0443(18) Uani 1 1 d . U . . .
H122 H 1.2366 0.3889 0.4185 0.053 Uiso 1 1 calc R U . . .
C123 C 1.1606(6) 0.3769(4) 0.3041(4) 0.0379(16) Uani 1 1 d . U . . .
H123 H 1.2043 0.4199 0.2852 0.045 Uiso 1 1 calc R U . . .
C124 C 1.0764(6) 0.3321(4) 0.2532(4) 0.0318(15) Uani 1 1 d . U . . .
H124 H 1.0619 0.3458 0.1996 0.038 Uiso 1 1 calc R U . . .
C125 C 0.9688(5) 0.1820(3) 0.3755(4) 0.0244(13) Uani 1 1 d . U . . .
H125 H 0.9802 0.1650 0.4283 0.029 Uiso 1 1 calc R U . . .
C126 C 0.8278(6) 0.0753(3) 0.3498(4) 0.0240(12) Uani 1 1 d . U . . .
H12A H 0.7400 0.0730 0.3218 0.029 Uiso 1 1 calc R U . . .
H12B H 0.8244 0.0798 0.4063 0.029 Uiso 1 1 calc R U . . .
C140 C 0.7337(6) 0.3291(4) 0.3033(4) 0.0326(15) Uani 1 1 d . U . . .
H140 H 0.8157 0.3506 0.3190 0.039 Uiso 1 1 calc R U . . .
C141 C 0.6316(6) 0.3627(4) 0.3332(4) 0.0402(17) Uani 1 1 d . U . . .
H141 H 0.6440 0.4064 0.3679 0.048 Uiso 1 1 calc R U . . .
C142 C 0.5124(7) 0.3309(4) 0.3112(4) 0.0369(16) Uani 1 1 d . U . . .
H142 H 0.4415 0.3520 0.3311 0.044 Uiso 1 1 calc R U . . .
C143 C 0.4978(6) 0.2674(4) 0.2594(4) 0.0306(14) Uani 1 1 d . U . . .
H143 H 0.4166 0.2450 0.2431 0.037 Uiso 1 1 calc R U . . .
C145 C 0.6029(5) 0.2374(3) 0.2320(3) 0.0228(12) Uani 1 1 d . U . . .
C146 C 0.5954(5) 0.1720(3) 0.1770(3) 0.0214(12) Uani 1 1 d . U . . .
H146 H 0.5155 0.1507 0.1554 0.026 Uiso 1 1 calc R U . . .
C147 C 0.6852(5) 0.0757(3) 0.1026(3) 0.0211(12) Uani 1 1 d . U . . .
H14A H 0.7595 0.0737 0.0750 0.025 Uiso 1 1 calc R U . . .
H14B H 0.6081 0.0815 0.0635 0.025 Uiso 1 1 calc R U . . .
C150 C 0.6777(7) 0.0000 0.1501(5) 0.0198(16) Uani 1 2 d S TU P . .
H15A H 0.5972 0.0000 0.1715 0.024 Uiso 1 2 calc R U P . .
H15B H 0.7477 0.0000 0.1945 0.024 Uiso 1 2 calc R U P . .
C160 C 0.8988(7) 0.0000 0.3338(5) 0.0197(16) Uani 1 2 d S TU P . .
H16A H 0.9828 0.0000 0.3669 0.024 Uiso 1 2 calc R U P . .
H16B H 0.9123 0.0000 0.2786 0.024 Uiso 1 2 calc R U P . .
N1 N 0.8643(4) 0.2679(3) 0.1046(3) 0.0200(10) Uani 1 1 d . U . . .
N2 N 1.0102(4) 0.1439(3) 0.1574(3) 0.0203(10) Uani 1 1 d . U . . .
N5 N 1.0151(4) 0.2704(3) 0.2770(3) 0.0228(11) Uani 1 1 d . U . . .
N6 N 0.8930(4) 0.1442(3) 0.3235(3) 0.0207(10) Uani 1 1 d . U . . .
N7 N 0.7209(4) 0.2681(3) 0.2535(3) 0.0203(10) Uani 1 1 d . U . . .
N8 N 0.6968(4) 0.1431(3) 0.1577(3) 0.0194(10) Uani 1 1 d . U . . .
N20 N 0.0495(9) 0.0000 0.5228(6) 0.052(2) Uani 1 2 d S TU P . .
C200 C 0.0182(10) 0.0000 0.5816(7) 0.043(2) Uani 1 2 d S TU P . .
C201 C -0.0254(17) 0.0000 0.6570(8) 0.089(5) Uani 1 2 d S TU P . .
H20A H 0.0234 -0.0370 0.6913 0.133 Uiso 0.5 1 d R U P . .
H20B H -0.1130 -0.0150 0.6501 0.133 Uiso 0.5 1 d R U P . .
H20C H -0.0160 0.0521 0.6794 0.133 Uiso 0.5 1 d R U P . .
N21 N 0.4010(12) 0.0000 0.8972(7) 0.073(3) Uani 1 2 d DS TU P . .
C202 C 0.3720(10) 0.0000 0.9565(6) 0.048(3) Uani 1 2 d DS TU P . .
C203 C 0.3269(12) 0.0000 1.0308(6) 0.066(4) Uani 1 2 d DS TU P . .
H20D H 0.2487 0.0288 1.0263 0.099 Uiso 0.5 1 d R U P . .
H20E H 0.3885 0.0248 1.0693 0.099 Uiso 0.5 1 d R U P . .
H20F H 0.3134 -0.0535 1.0462 0.099 Uiso 0.5 1 d R U P . .
F1 F 0.4644(4) 0.2910(3) 0.0621(2) 0.0524(12) Uani 1 1 d . U . . .
F2 F 0.3193(5) 0.2009(4) 0.0809(5) 0.127(3) Uani 1 1 d . U . . .
F3 F 0.2785(7) 0.3211(6) 0.1042(5) 0.129(3) Uani 1 1 d . U . . .
F4 F 0.2744(4) 0.2859(4) -0.0186(3) 0.0825(19) Uani 1 1 d . U . . .
B1 B 0.3369(7) 0.2744(5) 0.0553(5) 0.0397(19) Uani 1 1 d . U . . .
F5 F 0.3197(5) 0.0000 0.3332(3) 0.0398(13) Uani 1 2 d S TU P . .
F6 F 0.3865(6) 0.0000 0.2136(4) 0.074(2) Uani 1 2 d S TU P . .
F7 F 0.4981(6) 0.0647(4) 0.3119(4) 0.105(2) Uani 1 1 d . U . . .
B2 B 0.4215(9) 0.0000 0.2912(6) 0.025(2) Uani 1 2 d S TU P . .
F8 F 0.4026(12) 0.498(2) 0.3582(5) 0.026(5) Uani 0.35 1 d D U P A -1
F9 F 0.5271(15) 0.5564(9) 0.4616(14) 0.038(5) Uani 0.35 1 d D U P A -1
F10 F 0.3332(8) 0.5085(16) 0.4762(5) 0.026(3) Uani 0.35 1 d D U P A -1
F11 F 0.4919(16) 0.4227(9) 0.4618(15) 0.032(5) Uani 0.35 1 d D U P A -1
B3 B 0.4386(9) 0.4964(12) 0.4391(6) 0.023(3) Uani 0.35 1 d D U P A -1
F8A F 0.402(3) 0.499(3) 0.3621(11) 0.031(12) Uani 0.15 1 d D U P B -2
F9A F 0.436(3) 0.5820(19) 0.467(2) 0.030(7) Uani 0.15 1 d D U P B -2
F10A F 0.394(3) 0.448(2) 0.4837(16) 0.040(6) Uani 0.15 1 d D U P B -2
F11A F 0.5777(17) 0.4867(14) 0.4545(12) 0.026(3) Uani 0.15 1 d D U P B -2
B3A B 0.4491(18) 0.5049(19) 0.4412(13) 0.024(6) Uani 0.15 1 d D U P B -2
N1D N 0.5432(11) 0.0000 0.6359(6) 0.066(3) Uani 1 2 d DS TU P . .
C2D C 0.5908(10) 0.0000 0.5824(6) 0.046(3) Uani 1 2 d DS TU P . .
C3D C 0.6514(13) 0.0000 0.5134(7) 0.067(4) Uani 1 2 d DS TU P . .
H3D1 H 0.7088 -0.0454 0.5151 0.101 Uiso 0.5 1 d R U P . .
H3D2 H 0.6994 0.0491 0.5114 0.101 Uiso 0.5 1 d R U P . .
H3D3 H 0.5868 0.0000 0.4669 0.101 Uiso 1 2 d R U P . .
Co1 Co 0.86692(6) 0.20133(4) 0.21056(5) 0.01919(17) Uani 1 1 d . U . . .
O1W O 0.3195(10) 0.0000 0.7210(6) 0.093(3) Uani 1 2 d S T 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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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
N1 C100 C101 122.9(6) . .
N1 C100 H100 118.6 . .
C101 C100 H100 118.6 . .
C102 C101 C100 119.3(6) . .
C102 C101 H101 120.3 . .
C100 C101 H101 120.3 . .
C101 C102 C103 118.6(6) . .
C101 C102 H102 120.7 . .
C103 C102 H102 120.7 . .
C104 C103 C102 118.3(6) . .
C104 C103 H103 120.8 . .
C102 C103 H103 120.8 . .
N1 C104 C103 123.1(6) . .
N1 C104 C105 115.0(5) . .
C103 C104 C105 121.9(5) . .
N2 C105 C104 119.6(5) . .
N2 C105 H105 120.2 . .
C104 C105 H105 120.2 . .
N2 C106 C107 108.2(5) . .
N2 C106 H10A 110.0 . .
C107 C106 H10A 110.0 . .
N2 C106 H10B 110.0 . .
C107 C106 H10B 110.0 . .
H10A C106 H10B 108.4 . .
C106 C107 C106 114.6(7) . 2
C106 C107 H10C 108.6 . .
C106 C107 H10C 108.6 2 .
C106 C107 H10D 108.6 . .
C106 C107 H10D 108.6 2 .
H10C C107 H10D 107.6 . .
N5 C120 C121 122.1(6) . .
N5 C120 C125 115.6(5) . .
C121 C120 C125 122.2(6) . .
C122 C121 C120 119.2(7) . .
C122 C121 H121 120.4 . .
C120 C121 H121 120.4 . .
C121 C122 C123 118.6(6) . .
C121 C122 H122 120.7 . .
C123 C122 H122 120.7 . .
C122 C123 C124 119.4(6) . .
C122 C123 H123 120.3 . .
C124 C123 H123 120.3 . .
N5 C124 C123 122.2(6) . .
N5 C124 H124 118.9 . .
C123 C124 H124 118.9 . .
N6 C125 C120 120.1(6) . .
N6 C125 H125 120.0 . .
C120 C125 H125 120.0 . .
N6 C126 C160 109.3(5) . .
N6 C126 H12A 109.8 . .
C160 C126 H12A 109.8 . .
N6 C126 H12B 109.8 . .
C160 C126 H12B 109.8 . .
H12A C126 H12B 108.3 . .
N7 C140 C141 122.9(6) . .
N7 C140 H140 118.5 . .
C141 C140 H140 118.5 . .
C142 C141 C140 118.7(6) . .
C142 C141 H141 120.7 . .
C140 C141 H141 120.7 . .
C141 C142 C143 119.0(6) . .
C141 C142 H142 120.5 . .
C143 C142 H142 120.5 . .
C145 C143 C142 119.2(6) . .
C145 C143 H143 120.4 . .
C142 C143 H143 120.4 . .
N7 C145 C143 122.4(5) . .
N7 C145 C146 115.0(5) . .
C143 C145 C146 122.6(5) . .
N8 C146 C145 119.9(5) . .
N8 C146 H146 120.1 . .
C145 C146 H146 120.1 . .
N8 C147 C150 107.6(5) . .
N8 C147 H14A 110.2 . .
C150 C147 H14A 110.2 . .
N8 C147 H14B 110.2 . .
C150 C147 H14B 110.2 . .
H14A C147 H14B 108.5 . .
C147 C150 C147 113.4(6) . 2
C147 C150 H15A 108.9 . .
C147 C150 H15A 108.9 2 .
C147 C150 H15B 108.9 . .
C147 C150 H15B 108.9 2 .
H15A C150 H15B 107.7 . .
C126 C160 C126 112.6(7) . 2
C126 C160 H16A 109.1 . .
C126 C160 H16A 109.1 2 .
C126 C160 H16B 109.1 . .
C126 C160 H16B 109.1 2 .
H16A C160 H16B 107.8 . .
C100 N1 C104 117.8(5) . .
C100 N1 Co1 128.9(4) . .
C104 N1 Co1 113.3(4) . .
C105 N2 C106 117.1(5) . .
C105 N2 Co1 114.2(4) . .
C106 N2 Co1 128.4(4) . .
C124 N5 C120 118.3(5) . .
C124 N5 Co1 127.9(4) . .
C120 N5 Co1 113.4(4) . .
C125 N6 C126 117.1(5) . .
C125 N6 Co1 113.2(4) . .
C126 N6 Co1 129.4(4) . .
C140 N7 C145 117.9(5) . .
C140 N7 Co1 128.3(4) . .
C145 N7 Co1 113.4(4) . .
C146 N8 C147 118.1(5) . .
C146 N8 Co1 114.3(4) . .
C147 N8 Co1 127.6(3) . .
N20 C200 C201 178.7(13) . .
C200 C201 H20A 109.7 . .
C200 C201 H20B 109.1 . .
H20A C201 H20B 109.5 . .
C200 C201 H20C 109.6 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
N21 C202 C203 176.6(13) . .
C202 C203 H20D 109.4 . .
C202 C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
C202 C203 H20F 109.5 . .
H20D C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
F2 B1 F4 111.7(8) . .
F2 B1 F3 103.0(8) . .
F4 B1 F3 107.1(7) . .
F2 B1 F1 110.3(7) . .
F4 B1 F1 112.7(6) . .
F3 B1 F1 111.5(8) . .
F6 B2 F7 108.9(6) . 2
F6 B2 F7 108.9(6) . .
F7 B2 F7 104.8(9) 2 .
F6 B2 F5 113.7(8) . .
F7 B2 F5 110.1(5) 2 .
F7 B2 F5 110.1(5) . .
F10 B3 F8 110.1(7) . .
F10 B3 F11 108.9(8) . .
F8 B3 F11 109.6(8) . .
F10 B3 F9 108.9(8) . .
F8 B3 F9 109.7(8) . .
F11 B3 F9 109.6(8) . .
F9A B3A F10A 113(3) . .
F9A B3A F8A 110.5(11) . .
F10A B3A F8A 110.6(11) . .
F9A B3A F11A 108(2) . .
F10A B3A F11A 104(2) . .
F8A B3A F11A 110.3(11) . .
N1D C2D C3D 179.7(14) . .
C2D C3D H3D1 109.5 . .
C2D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
C2D C3D H3D3 109.5 . .
H3D1 C3D H3D3 112.7 . .
H3D2 C3D H3D3 106.2 . .
N2 Co1 N8 102.99(18) . .
N2 Co1 N7 173.68(19) . .
N8 Co1 N7 77.00(18) . .
N2 Co1 N1 77.53(18) . .
N8 Co1 N1 88.59(17) . .
N7 Co1 N1 96.16(18) . .
N2 Co1 N5 87.67(18) . .
N8 Co1 N5 169.27(18) . .
N7 Co1 N5 92.53(18) . .
N1 Co1 N5 94.95(18) . .
N2 Co1 N6 100.83(18) . .
N8 Co1 N6 99.54(17) . .
N7 Co1 N6 85.36(18) . .
N1 Co1 N6 171.86(18) . .
N5 Co1 N6 76.98(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C100 N1 1.339(8) .
C100 C101 1.391(9) .
C100 H100 0.9500 .
C101 C102 1.389(10) .
C101 H101 0.9500 .
C102 C103 1.404(9) .
C102 H102 0.9500 .
C103 C104 1.389(8) .
C103 H103 0.9500 .
C104 N1 1.361(7) .
C104 C105 1.479(8) .
C105 N2 1.279(7) .
C105 H105 0.9500 .
C106 N2 1.489(7) .
C106 C107 1.529(7) .
C106 H10A 0.9900 .
C106 H10B 0.9900 .
C107 C106 1.529(7) 2
C107 H10C 0.9900 .
C107 H10D 0.9900 .
C120 N5 1.352(8) .
C120 C121 1.382(9) .
C120 C125 1.459(8) .
C121 C122 1.374(10) .
C121 H121 0.9500 .
C122 C123 1.382(10) .
C122 H122 0.9500 .
C123 C124 1.386(9) .
C123 H123 0.9500 .
C124 N5 1.329(8) .
C124 H124 0.9500 .
C125 N6 1.286(7) .
C125 H125 0.9500 .
C126 N6 1.465(7) .
C126 C160 1.528(7) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
C140 N7 1.338(7) .
C140 C141 1.399(9) .
C140 H140 0.9500 .
C141 C142 1.382(10) .
C141 H141 0.9500 .
C142 C143 1.394(9) .
C142 H142 0.9500 .
C143 C145 1.382(8) .
C143 H143 0.9500 .
C145 N7 1.363(7) .
C145 C146 1.456(8) .
C146 N8 1.279(7) .
C146 H146 0.9500 .
C147 N8 1.480(7) .
C147 C150 1.529(7) .
C147 H14A 0.9900 .
C147 H14B 0.9900 .
C150 C147 1.529(7) 2
C150 H15A 0.9900 .
C150 H15B 0.9900 .
C160 C126 1.528(7) 2
C160 H16A 0.9900 .
C160 H16B 0.9900 .
N1 Co1 2.154(5) .
N2 Co1 2.140(5) .
N5 Co1 2.156(5) .
N6 Co1 2.165(5) .
N7 Co1 2.151(4) .
N8 Co1 2.147(5) .
N20 C200 1.123(13) .
C200 C201 1.456(18) .
C201 H20A 0.9600 .
C201 H20B 0.9600 .
C201 H20C 0.9600 .
N21 C202 1.121(11) .
C202 C203 1.445(13) .
C203 H20D 0.9600 .
C203 H20E 0.9600 .
C203 H20F 0.9600 .
F1 B1 1.380(8) .
F2 B1 1.342(10) .
F3 B1 1.379(11) .
F4 B1 1.366(9) .
F5 B2 1.401(11) .
F6 B2 1.342(12) .
F7 B2 1.379(8) .
B2 F7 1.379(8) 2
F8 B3 1.399(9) .
F9 B3 1.401(10) .
F10 B3 1.397(9) .
F11 B3 1.400(10) .
F8A B3A 1.393(11) .
F9A B3A 1.393(11) .
F10A B3A 1.393(11) .
F11A B3A 1.394(11) .
N1D C2D 1.125(11) .
C2D C3D 1.448(12) .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9779 .
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_4
N1 C100 C101 C102 0.0(10) .
C100 C101 C102 C103 -0.2(10) .
C101 C102 C103 C104 0.1(9) .
C102 C103 C104 N1 0.2(9) .
C102 C103 C104 C105 -180.0(6) .
N1 C104 C105 N2 3.2(8) .
C103 C104 C105 N2 -176.6(6) .
N2 C106 C107 C106 -170.2(4) 2
N5 C120 C121 C122 -3.3(10) .
C125 C120 C121 C122 178.8(6) .
C120 C121 C122 C123 1.2(10) .
C121 C122 C123 C124 1.0(11) .
C122 C123 C124 N5 -1.3(10) .
N5 C120 C125 N6 -0.2(8) .
C121 C120 C125 N6 177.9(6) .
N7 C140 C141 C142 0.8(11) .
C140 C141 C142 C143 -0.8(11) .
C141 C142 C143 C145 0.6(11) .
C142 C143 C145 N7 -0.4(10) .
C142 C143 C145 C146 -179.1(6) .
N7 C145 C146 N8 6.0(8) .
C143 C145 C146 N8 -175.2(6) .
N8 C147 C150 C147 -171.4(4) 2
N6 C126 C160 C126 -172.6(4) 2
C101 C100 N1 C104 0.3(9) .
C101 C100 N1 Co1 177.7(5) .
C103 C104 N1 C100 -0.4(9) .
C105 C104 N1 C100 179.8(5) .
C103 C104 N1 Co1 -178.2(5) .
C105 C104 N1 Co1 2.0(6) .
C104 C105 N2 C106 179.4(5) .
C104 C105 N2 Co1 -6.8(7) .
C107 C106 N2 C105 -91.7(6) .
C107 C106 N2 Co1 95.5(6) .
C123 C124 N5 C120 -0.6(9) .
C123 C124 N5 Co1 172.8(5) .
C121 C120 N5 C124 2.9(9) .
C125 C120 N5 C124 -179.0(5) .
C121 C120 N5 Co1 -171.4(5) .
C125 C120 N5 Co1 6.7(6) .
C120 C125 N6 C126 179.7(5) .
C120 C125 N6 Co1 -6.4(7) .
C160 C126 N6 C125 -97.7(6) .
C160 C126 N6 Co1 89.5(6) .
C141 C140 N7 C145 -0.6(10) .
C141 C140 N7 Co1 -173.2(5) .
C143 C145 N7 C140 0.4(9) .
C146 C145 N7 C140 179.2(6) .
C143 C145 N7 Co1 174.1(5) .
C146 C145 N7 Co1 -7.2(6) .
C145 C146 N8 C147 178.9(5) .
C145 C146 N8 Co1 -1.5(7) .
C150 C147 N8 C146 -84.4(6) .
C150 C147 N8 Co1 96.1(5) .
