#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:06:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178768 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/22/4102255.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_4102255
loop_
_publ_author_name
'Grant W. Margulieux'
'Nils Weidemann'
'David C. Lacy'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in
 Three States of Charge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5033
_journal_page_last               5035
_journal_paper_doi               10.1021/ja1012382
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C142 H136 B Co F24 N4'
_chemical_formula_weight         2424.29
_chemical_name_common            '[Co(CNArMes2)4]BArF4'
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.523(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.924(17)
_cell_length_b                   15.161(9)
_cell_length_c                   31.86(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.16
_cell_volume                     12590(13)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX 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  0.1199
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            56076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         11674
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+22.7959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                6671
_reflns_number_total             11674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1012382_si_002_6.cif
_cod_data_source_block           JFig252
_cod_original_cell_volume        12589(13)
_cod_database_code               4102255
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.2500 0.0000 0.0323(2) Uani 1 2 d S . .
N1 N 0.86249(13) 0.2958(2) 0.03364(11) 0.0303(8) Uani 1 1 d . . .
N2 N 0.72280(13) 0.3675(2) 0.06788(11) 0.0319(8) Uani 1 1 d . . .
B1 B 1.0000 0.7946(5) 0.2500 0.0346(16) Uani 1 2 d S . .
C1 C 0.81890(17) 0.2791(3) 0.02143(13) 0.0303(9) Uani 1 1 d . . .
C2 C 0.73269(15) 0.3222(3) 0.04146(13) 0.0298(9) Uani 1 1 d . . .
C3 C 0.91626(15) 0.3062(3) 0.04363(13) 0.0318(10) Uani 1 1 d . . .
C4 C 0.94719(16) 0.2437(3) 0.07130(14) 0.0354(10) Uani 1 1 d . . .
C5 C 1.00017(18) 0.2516(3) 0.07831(17) 0.0525(13) Uani 1 1 d . . .
H5 H 1.0218 0.2097 0.0962 0.063 Uiso 1 1 calc R . .
C6 C 1.02178(19) 0.3186(4) 0.0599(2) 0.0650(17) Uani 1 1 d . . .
H6 H 1.0580 0.3231 0.0654 0.078 Uiso 1 1 calc R . .
C7 C 0.99061(18) 0.3799(3) 0.03332(18) 0.0557(14) Uani 1 1 d . . .
H7 H 1.0061 0.4256 0.0206 0.067 Uiso 1 1 calc R . .
C8 C 0.93718(16) 0.3762(3) 0.02476(15) 0.0383(11) Uani 1 1 d . . .
C9 C 0.92649(15) 0.1712(3) 0.09325(14) 0.0322(10) Uani 1 1 d . . .
C10 C 0.93217(16) 0.1743(3) 0.13844(14) 0.0349(10) Uani 1 1 d . . .
C11 C 0.91475(16) 0.1041(3) 0.15871(14) 0.0363(10) Uani 1 1 d . . .
H11 H 0.9192 0.1057 0.1892 0.044 Uiso 1 1 calc R . .
C12 C 0.89063(17) 0.0306(3) 0.13532(15) 0.0376(11) Uani 1 1 d . . .
C13 C 0.88507(17) 0.0291(3) 0.09087(15) 0.0379(11) Uani 1 1 d . . .
H13 H 0.8685 -0.0199 0.0747 0.045 Uiso 1 1 calc R . .
C14 C 0.90297(16) 0.0973(3) 0.06917(14) 0.0350(10) Uani 1 1 d . . .
C15 C 0.95645(18) 0.2538(3) 0.16503(15) 0.0456(12) Uani 1 1 d . . .
H15A H 0.9407 0.3080 0.1510 0.068 Uiso 1 1 calc R . .
H15B H 0.9934 0.2547 0.1670 0.068 Uiso 1 1 calc R . .
H15C H 0.9509 0.2499 0.1942 0.068 Uiso 1 1 calc R . .
C16 C 0.8711(2) -0.0440(3) 0.15811(16) 0.0494(13) Uani 1 1 d . . .
H16A H 0.8363 -0.0599 0.1419 0.074 Uiso 1 1 calc R . .
H16B H 0.8706 -0.0253 0.1874 0.074 Uiso 1 1 calc R . .
H16C H 0.8938 -0.0952 0.1598 0.074 Uiso 1 1 calc R . .
C17 C 0.8987(2) 0.0887(3) 0.02137(14) 0.0471(12) Uani 1 1 d . . .
H17A H 0.9320 0.0711 0.0168 0.071 Uiso 1 1 calc R . .
H17B H 0.8885 0.1455 0.0071 0.071 Uiso 1 1 calc R . .
H17C H 0.8729 0.0440 0.0090 0.071 Uiso 1 1 calc R . .
C18 C 0.90534(16) 0.4440(3) -0.00420(14) 0.0349(10) Uani 1 1 d . . .
C19 C 0.90735(17) 0.5327(3) 0.00970(15) 0.0408(11) Uani 1 1 d . . .
C20 C 0.87876(18) 0.5953(3) -0.01839(16) 0.0463(12) Uani 1 1 d . . .
H20 H 0.8796 0.6549 -0.0090 0.056 Uiso 1 1 calc R . .
C21 C 0.84926(18) 0.5740(3) -0.05935(15) 0.0429(11) Uani 1 1 d . . .
C22 C 0.84793(18) 0.4865(3) -0.07236(15) 0.0438(12) Uani 1 1 d . . .
H22 H 0.8277 0.4709 -0.1003 0.053 Uiso 1 1 calc R . .
C23 C 0.87553(17) 0.4205(3) -0.04550(14) 0.0384(11) Uani 1 1 d . . .
C24 C 0.9388(2) 0.5615(3) 0.05395(17) 0.0618(16) Uani 1 1 d . . .
H24A H 0.9743 0.5724 0.0527 0.093 Uiso 1 1 calc R . .
H24B H 0.9383 0.5149 0.0752 0.093 Uiso 1 1 calc R . .
H24C H 0.9242 0.6157 0.0626 0.093 Uiso 1 1 calc R . .
C25 C 0.8198(2) 0.6443(4) -0.08894(18) 0.0636(16) Uani 1 1 d . . .
H25A H 0.8366 0.6561 -0.1123 0.095 Uiso 1 1 calc R . .
H25B H 0.8191 0.6985 -0.0723 0.095 Uiso 1 1 calc R . .
H25C H 0.7846 0.6240 -0.1013 0.095 Uiso 1 1 calc R . .
C26 C 0.8751(2) 0.3275(3) -0.06301(16) 0.0528(13) Uani 1 1 d . . .
H26A H 0.8876 0.3282 -0.0893 0.079 Uiso 1 1 calc R . .
H26B H 0.8400 0.3044 -0.0699 0.079 Uiso 1 1 calc R . .
H26C H 0.8973 0.2899 -0.0412 0.079 Uiso 1 1 calc R . .
C27 C 0.71962(15) 0.4214(3) 0.10308(13) 0.0323(10) Uani 1 1 d . . .
C28 C 0.71332(16) 0.5135(3) 0.09676(13) 0.0341(10) Uani 1 1 d . . .
C29 C 0.71393(17) 0.5655(3) 0.13310(15) 0.0409(11) Uani 1 1 d . . .
H29 H 0.7105 0.6277 0.1297 0.049 Uiso 1 1 calc R . .
C30 C 0.71934(17) 0.5289(3) 0.17401(15) 0.0397(11) Uani 1 1 d . . .
H30 H 0.7197 0.5655 0.1983 0.048 Uiso 1 1 calc R . .
C31 C 0.72421(16) 0.4386(3) 0.17889(14) 0.0376(10) Uani 1 1 d . . .
H31 H 0.7279 0.4137 0.2069 0.045 Uiso 1 1 calc R . .
C32 C 0.72392(16) 0.3824(3) 0.14392(13) 0.0330(10) Uani 1 1 d . . .
C33 C 0.70580(17) 0.5590(3) 0.05380(14) 0.0382(11) Uani 1 1 d . . .
C34 C 0.74585(18) 0.5651(3) 0.03313(16) 0.0415(11) Uani 1 1 d . . .
C35 C 0.7381(2) 0.6147(3) -0.00505(16) 0.0500(13) Uani 1 1 d . . .
H35 H 0.7647 0.6177 -0.0197 0.060 Uiso 1 1 calc R . .
C36 C 0.6921(2) 0.6599(3) -0.02209(16) 0.0498(13) Uani 1 1 d . . .
C37 C 0.6532(2) 0.6519(3) -0.00120(15) 0.0452(12) Uani 1 1 d . . .
H37 H 0.6215 0.6809 -0.0129 0.054 Uiso 1 1 calc R . .
C38 C 0.65910(18) 0.6026(3) 0.03646(14) 0.0395(11) Uani 1 1 d . . .
C39 C 0.79751(19) 0.5230(3) 0.05181(18) 0.0566(14) Uani 1 1 d . . .
H39A H 0.8042 0.4785 0.0316 0.085 Uiso 1 1 calc R . .
H39B H 0.7976 0.4948 0.0795 0.085 Uiso 1 1 calc R . .
H39C H 0.8243 0.5683 0.0565 0.085 Uiso 1 1 calc R . .
C40 C 0.6853(2) 0.7148(4) -0.06304(17) 0.0660(16) Uani 1 1 d . . .
H40A H 0.6710 0.6778 -0.0884 0.099 Uiso 1 1 calc R . .
H40B H 0.7186 0.7383 -0.0649 0.099 Uiso 1 1 calc R . .
H40C H 0.6617 0.7638 -0.0622 0.099 Uiso 1 1 calc R . .
C41 C 0.61433(18) 0.5963(3) 0.05694(16) 0.0496(13) Uani 1 1 d . . .
H41A H 0.6196 0.6373 0.0815 0.074 Uiso 1 1 calc R . .
H41B H 0.6118 0.5360 0.0672 0.074 Uiso 1 1 calc R . .
H41C H 0.5826 0.6117 0.0354 0.074 Uiso 1 1 calc R . .
C42 C 0.72801(16) 0.2857(3) 0.15279(13) 0.0318(10) Uani 1 1 d . . .
C43 C 0.77304(16) 0.2385(3) 0.15255(13) 0.0357(10) Uani 1 1 d . . .
C44 C 0.77688(18) 0.1502(3) 0.16639(14) 0.0412(11) Uani 1 1 d . . .
H44 H 0.8070 0.1180 0.1660 0.049 Uiso 1 1 calc R . .
C45 C 0.73875(19) 0.1088(3) 0.18043(15) 0.0435(12) Uani 1 1 d . . .
C46 C 0.69395(18) 0.1566(3) 0.17944(14) 0.0420(11) Uani 1 1 d . . .
H46 H 0.6668 0.1287 0.1885 0.050 Uiso 1 1 calc R . .
C47 C 0.68802(16) 0.2431(3) 0.16562(13) 0.0359(10) Uani 1 1 d . . .
C48 C 0.81794(17) 0.2802(3) 0.14000(16) 0.0465(12) Uani 1 1 d . . .
H48A H 0.8480 0.2790 0.1649 0.070 Uiso 1 1 calc R . .
H48B H 0.8096 0.3414 0.1311 0.070 Uiso 1 1 calc R . .
H48C H 0.8255 0.2472 0.1159 0.070 Uiso 1 1 calc R . .
C49 C 0.7451(2) 0.0147(3) 0.19711(18) 0.0611(15) Uani 1 1 d . . .
H49A H 0.7430 -0.0258 0.1728 0.092 Uiso 1 1 calc R . .
H49B H 0.7177 0.0008 0.2114 0.092 Uiso 1 1 calc R . .
H49C H 0.7785 0.0083 0.2179 0.092 Uiso 1 1 calc R . .
C50 C 0.63770(17) 0.2910(3) 0.16416(15) 0.0431(11) Uani 1 1 d . . .
H50A H 0.6429 0.3331 0.1882 0.065 Uiso 1 1 calc R . .
H50B H 0.6115 0.2479 0.1667 0.065 Uiso 1 1 calc R . .
H50C H 0.6264 0.3227 0.1366 0.065 Uiso 1 1 calc R . .
C51 C 1.01076(15) 0.8563(3) 0.21065(14) 0.0334(10) Uani 1 1 d . . .
C52 C 1.03648(15) 0.9374(3) 0.21818(13) 0.0326(10) Uani 1 1 d . . .
H52 H 1.0463 0.9588 0.2471 0.039 Uiso 1 1 calc R . .
C53 C 1.04834(16) 0.9880(3) 0.18604(14) 0.0337(10) Uani 1 1 d . . .
C54 C 1.03442(17) 0.9593(3) 0.14311(14) 0.0411(11) Uani 1 1 d . . .
H54 H 1.0422 0.9934 0.1206 0.049 Uiso 1 1 calc R . .
C55 C 1.00886(17) 0.8792(3) 0.13437(14) 0.0403(11) Uani 1 1 d . B .
C56 C 0.99780(16) 0.8296(3) 0.16710(14) 0.0368(10) Uani 1 1 d . . .
H56 H 0.9806 0.7749 0.1598 0.044 Uiso 1 1 calc R . .
C57 C 1.07693(19) 1.0723(3) 0.19835(15) 0.0450(12) Uani 1 1 d . . .
C58 C 0.9950(2) 0.8456(4) 0.08830(17) 0.0569(14) Uani 1 1 d . . .
C59 C 0.94840(17) 0.7337(3) 0.23036(13) 0.0349(10) Uani 1 1 d . . .
C60 C 0.89927(16) 0.7669(3) 0.22832(13) 0.0327(10) Uani 1 1 d . . .
H60 H 0.8963 0.8239 0.2398 0.039 Uiso 1 1 calc R . .
C61 C 0.85447(17) 0.7200(3) 0.21010(14) 0.0351(10) Uani 1 1 d . . .
C62 C 0.85641(19) 0.6354(3) 0.19431(16) 0.0501(13) Uani 1 1 d . A .
H62 H 0.8260 0.6026 0.1826 0.060 Uiso 1 1 calc R . .
C63 C 0.9046(2) 0.6007(3) 0.19625(17) 0.0576(15) Uani 1 1 d D . .
C64 C 0.94976(19) 0.6490(3) 0.21316(16) 0.0477(12) Uani 1 1 d . A .
H64 H 0.9819 0.6235 0.2129 0.057 Uiso 1 1 calc R . .
C65 C 0.80298(17) 0.7600(3) 0.20651(14) 0.0399(11) Uani 1 1 d . . .
C66 C 0.9049(7) 0.5026(6) 0.1835(8) 0.046(5) Uani 0.50 1 d PD A 1
C66B C 0.9165(14) 0.5161(13) 0.1739(14) 0.098(12) Uani 0.50 1 d PD A 2
F1 F 1.12358(11) 1.05962(18) 0.22492(10) 0.0619(8) Uani 1 1 d . . .
F2 F 1.05334(11) 1.12789(17) 0.21986(9) 0.0578(8) Uani 1 1 d . . .
F3 F 1.08420(13) 1.11758(19) 0.16418(9) 0.0696(9) Uani 1 1 d . . .
F4 F 0.9852(6) 0.9052(6) 0.0589(3) 0.092(5) Uani 0.62(3) 1 d P B 1
F5 F 1.0245(6) 0.7861(16) 0.0808(4) 0.114(9) Uani 0.62(3) 1 d P B 1
F6 F 0.9480(4) 0.8030(11) 0.0800(4) 0.086(4) Uani 0.62(3) 1 d P B 1
F7 F 0.80416(10) 0.83463(17) 0.22903(9) 0.0534(7) Uani 1 1 d . . .
F8 F 0.77099(10) 0.70548(18) 0.21961(10) 0.0576(8) Uani 1 1 d . . .
F9 F 0.77922(11) 0.7801(2) 0.16499(9) 0.0660(9) Uani 1 1 d . . .
F10 F 0.9454(5) 0.4574(8) 0.2135(5) 0.066(3) Uani 0.50 1 d P A 1
F11 F 0.9135(9) 0.4907(8) 0.1466(4) 0.102(6) Uani 0.50 1 d P A 1
F12 F 0.8670(7) 0.4539(8) 0.1881(6) 0.114(5) Uani 0.50 1 d P A 1
F4B F 0.9699(12) 0.9046(18) 0.0622(7) 0.156(15) Uani 0.38(3) 1 d P B 2
F5B F 1.0401(5) 0.853(2) 0.0721(4) 0.092(6) Uani 0.38(3) 1 d P B 2
F6B F 0.979(3) 0.7733(15) 0.0818(6) 0.166(17) Uani 0.38(3) 1 d P B 2
F10B F 0.9345(11) 0.4628(13) 0.1994(7) 0.185(15) Uani 0.50 1 d P A 2
F11B F 0.9349(10) 0.5198(11) 0.1450(8) 0.207(14) Uani 0.50 1 d P A 2
F12B F 0.8657(7) 0.4794(9) 0.1562(7) 0.137(7) Uani 0.50 1 d P A 2
C1S C 0.9467(3) 0.5623(6) 0.3436(3) 0.119(3) Uani 1 1 d . . .
H1S1 H 0.9292 0.5940 0.3172 0.178 Uiso 1 1 calc R . .
H1S2 H 0.9825 0.5820 0.3529 0.178 Uiso 1 1 calc R . .
H1S3 H 0.9294 0.5743 0.3666 0.178 Uiso 1 1 calc R . .
C2S C 0.9454(4) 0.4728(6) 0.3352(4) 0.173(5) Uani 1 1 d . . .
H2S1 H 0.9554 0.4410 0.3632 0.207 Uiso 1 1 calc R . .
H2S2 H 0.9715 0.4593 0.3191 0.207 Uiso 1 1 calc R . .
C3S C 0.8947(3) 0.4377(6) 0.3099(4) 0.163(5) Uani 1 1 d . . .
H3S1 H 0.8686 0.4540 0.3255 0.196 Uiso 1 1 calc R . .
H3S2 H 0.8856 0.4686 0.2816 0.196 Uiso 1 1 calc R . .
C4S C 0.8908(4) 0.3486(7) 0.3019(5) 0.191(6) Uani 1 1 d . . .
H4S1 H 0.8996 0.3182 0.3303 0.229 Uiso 1 1 calc R . .
H4S2 H 0.9176 0.3325 0.2869 0.229 Uiso 1 1 calc R . .
C5S C 0.8415(3) 0.3110(5) 0.2763(3) 0.107(3) Uani 1 1 d . . .
H5S1 H 0.8181 0.3029 0.2951 0.161 Uiso 1 1 calc R . .
H5S2 H 0.8478 0.2539 0.2642 0.161 Uiso 1 1 calc R . .
H5S3 H 0.8259 0.3514 0.2526 0.161 Uiso 1 1 calc R . .
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'
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
C1 Co1 C1 180.0(4) 7_655 .
C1 Co1 C2 90.26(17) 7_655 7_655
C1 Co1 C2 89.74(17) . 7_655
C1 Co1 C2 89.74(17) 7_655 .
C1 Co1 C2 90.26(17) . .
C2 Co1 C2 180.0(3) 7_655 .
C1 N1 C3 171.1(4) . .
C2 N2 C27 170.5(4) . .
C51 B1 C51 110.9(5) 2_755 .
C51 B1 C59 108.3(2) 2_755 .
C51 B1 C59 108.7(2) . .
C51 B1 C59 108.7(2) 2_755 2_755
C51 B1 C59 108.3(2) . 2_755
C59 B1 C59 112.1(5) . 2_755
N1 C1 Co1 177.6(4) . .
N2 C2 Co1 178.7(4) . .
C8 C3 N1 119.1(4) . .
C8 C3 C4 122.4(4) . .
N1 C3 C4 118.4(4) . .
C5 C4 C3 117.5(4) . .
C5 C4 C9 118.6(4) . .
C3 C4 C9 123.9(4) . .
C6 C5 C4 121.5(4) . .
C5 C6 C7 120.0(5) . .
C6 C7 C8 121.9(5) . .
C7 C8 C3 116.7(4) . .
C7 C8 C18 119.7(4) . .
C3 C8 C18 123.5(4) . .
C10 C9 C14 119.9(4) . .
C10 C9 C4 120.0(4) . .
C14 C9 C4 120.0(4) . .
C11 C10 C9 119.2(4) . .
C11 C10 C15 119.8(4) . .
C9 C10 C15 121.0(4) . .
C10 C11 C12 121.8(4) . .
C13 C12 C11 118.1(4) . .
C13 C12 C16 121.2(4) . .
C11 C12 C16 120.7(4) . .
C12 C13 C14 122.1(4) . .
C13 C14 C9 118.8(4) . .
C13 C14 C17 119.3(4) . .
C9 C14 C17 121.9(4) . .
C23 C18 C19 120.2(4) . .
C23 C18 C8 120.5(4) . .
C19 C18 C8 119.3(4) . .
C20 C19 C18 118.3(4) . .
C20 C19 C24 119.4(4) . .
C18 C19 C24 122.2(4) . .
C21 C20 C19 122.6(4) . .
C20 C21 C22 118.1(4) . .
C20 C21 C25 120.7(4) . .
C22 C21 C25 121.2(4) . .
C21 C22 C23 122.0(4) . .
C22 C23 C18 118.8(4) . .
C22 C23 C26 119.0(4) . .
C18 C23 C26 122.1(4) . .
C32 C27 N2 119.0(4) . .
C32 C27 C28 121.7(4) . .
N2 C27 C28 119.3(4) . .
C29 C28 C27 117.6(4) . .
C29 C28 C33 117.8(4) . .
C27 C28 C33 124.6(4) . .
C30 C29 C28 121.8(4) . .
C31 C30 C29 119.1(4) . .
C30 C31 C32 122.1(4) . .
C31 C32 C27 117.5(4) . .
C31 C32 C42 117.5(4) . .
C27 C32 C42 125.0(4) . .
C34 C33 C38 120.2(4) . .
C34 C33 C28 121.0(4) . .
C38 C33 C28 118.5(4) . .
C35 C34 C33 118.6(4) . .
C35 C34 C39 119.4(4) . .
C33 C34 C39 121.9(4) . .
C36 C35 C34 121.6(5) . .
C37 C36 C35 118.3(4) . .
C37 C36 C40 121.2(5) . .
C35 C36 C40 120.5(5) . .
C36 C37 C38 121.9(5) . .
C37 C38 C33 119.3(5) . .
C37 C38 C41 118.5(4) . .
C33 C38 C41 122.2(4) . .
C47 C42 C43 119.6(4) . .
C47 C42 C32 118.8(4) . .
C43 C42 C32 121.3(4) . .
C44 C43 C42 118.5(4) . .
C44 C43 C48 118.8(4) . .
C42 C43 C48 122.6(4) . .
C45 C44 C43 122.4(4) . .
C44 C45 C46 117.8(4) . .
C44 C45 C49 121.2(4) . .
C46 C45 C49 121.0(5) . .
C47 C46 C45 121.9(4) . .
C46 C47 C42 119.7(4) . .
C46 C47 C50 119.5(4) . .
C42 C47 C50 120.9(4) . .
C52 C51 C56 114.3(4) . .
C52 C51 B1 122.8(4) . .
C56 C51 B1 122.8(4) . .
C53 C52 C51 123.8(4) . .
C52 C53 C54 120.0(4) . .
C52 C53 C57 118.8(4) . .
C54 C53 C57 121.3(4) . .
C55 C54 C53 117.9(4) . .
C56 C55 C54 121.0(4) . .
C56 C55 C58 120.2(5) . .
C54 C55 C58 118.7(5) . .
C55 C56 C51 123.0(4) . .
F1 C57 F3 106.3(4) . .
F1 C57 F2 104.8(4) . .
F3 C57 F2 106.1(4) . .
F1 C57 C53 112.5(4) . .
F3 C57 C53 113.3(4) . .
F2 C57 C53 113.1(4) . .
F6B C58 F5 61(2) . .
F6B C58 F4 122.0(17) . .
F5 C58 F4 112.8(11) . .
F6B C58 F4B 115(2) . .
F5 C58 F4B 128.7(12) . .
F4 C58 F4B 20.2(16) . .
F6B C58 F6 42(3) . .
F5 C58 F6 102.7(10) . .
F4 C58 F6 100.3(8) . .
F4B C58 F6 84.0(16) . .
F6B C58 F5B 108.1(19) . .
F5 C58 F5B 50.4(7) . .
F4 C58 F5B 73.6(10) . .
F4B C58 F5B 93.7(14) . .
F6 C58 F5B 141.5(8) . .
F6B C58 C55 118.5(9) . .
F5 C58 C55 114.3(6) . .
F4 C58 C55 115.4(7) . .
F4B C58 C55 110.7(10) . .
F6 C58 C55 109.5(7) . .
F5B C58 C55 107.2(8) . .
C64 C59 C60 115.4(4) . .
C64 C59 B1 123.9(4) . .
C60 C59 B1 120.6(4) . .
C61 C60 C59 122.9(4) . .
C62 C61 C60 121.1(4) . .
C62 C61 C65 117.9(4) . .
C60 C61 C65 121.0(4) . .
C61 C62 C63 117.1(4) . .
C62 C63 C64 121.9(4) . .
C62 C63 C66B 126.6(14) . .
C64 C63 C66B 110.6(13) . .
C62 C63 C66 114.9(8) . .
C64 C63 C66 122.8(8) . .
C66B C63 C66 19.8(13) . .
C59 C64 C63 121.5(4) . .
F8 C65 F7 106.7(4) . .
F8 C65 F9 105.2(4) . .
F7 C65 F9 106.0(4) . .
F8 C65 C61 112.7(4) . .
F7 C65 C61 114.0(4) . .
F9 C65 C61 111.7(4) . .
F11 C66 F12 110.7(14) . .
F11 C66 F10 105.3(14) . .
F12 C66 F10 98.2(17) . .
F11 C66 C63 113.3(17) . .
F12 C66 C63 117.6(13) . .
F10 C66 C63 109.9(13) . .
F11B C66B F10B 114(3) . .
F11B C66B F12B 105(3) . .
F10B C66B F12B 101(2) . .
F11B C66B C63 121(2) . .
F10B C66B C63 111(3) . .
F12B C66B C63 102.4(17) . .
C1S C2S C3S 115.4(9) . .
C4S C3S C2S 117.8(9) . .
C3S C4S C5S 119.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.862(5) 7_655
Co1 C1 1.862(5) .
Co1 C2 1.862(5) 7_655
Co1 C2 1.862(5) .
N1 C1 1.168(5) .
N1 C3 1.411(5) .
N2 C2 1.168(5) .
N2 C27 1.408(5) .
B1 C51 1.646(6) 2_755
B1 C51 1.646(6) .
B1 C59 1.655(6) .
B1 C59 1.655(6) 2_755
C3 C8 1.406(6) .
C3 C4 1.414(6) .
C4 C5 1.392(6) .
C4 C9 1.484(6) .
C5 C6 1.373(7) .
C6 C7 1.389(7) .
C7 C8 1.397(6) .
C8 C18 1.498(6) .
C9 C10 1.410(6) .
C9 C14 1.415(6) .
C10 C11 1.386(6) .
C10 C15 1.524(6) .
C11 C12 1.406(6) .
C12 C13 1.387(6) .
C12 C16 1.507(6) .
C13 C14 1.395(6) .
C14 C17 1.504(6) .
C18 C23 1.404(6) .
C18 C19 1.413(6) .
C19 C20 1.396(6) .
C19 C24 1.515(6) .
C20 C21 1.385(6) .
C21 C22 1.387(6) .
C21 C25 1.510(6) .
C22 C23 1.403(6) .
C23 C26 1.515(6) .
C27 C32 1.407(6) .
C27 C28 1.414(6) .
C28 C29 1.398(6) .
C28 C33 1.501(6) .
C29 C30 1.390(6) .
C30 C31 1.381(6) .
C31 C32 1.401(6) .
C32 C42 1.493(6) .
C33 C34 1.401(6) .
C33 C38 1.405(6) .
C34 C35 1.400(7) .
C34 C39 1.510(7) .
C35 C36 1.400(7) .
C36 C37 1.380(7) .
C36 C40 1.519(7) .
C37 C38 1.388(6) .
C38 C41 1.511(7) .
C42 C47 1.401(6) .
C42 C43 1.409(6) .
C43 C44 1.406(6) .
C43 C48 1.504(6) .
C44 C45 1.370(7) .
C45 C46 1.401(6) .
C45 C49 1.517(6) .
C46 C47 1.380(6) .
C47 C50 1.527(6) .
C51 C52 1.402(6) .
C51 C56 1.403(6) .
C52 C53 1.379(6) .
C53 C54 1.394(6) .
C53 C57 1.493(6) .
C54 C55 1.389(6) .
C55 C56 1.377(6) .
C55 C58 1.510(7) .
C57 F1 1.341(5) .
C57 F3 1.342(5) .
C57 F2 1.342(5) .
C58 F6B 1.173(14) .
C58 F5 1.264(9) .
C58 F4 1.282(10) .
C58 F4B 1.29(2) .
C58 F6 1.384(11) .
C58 F5B 1.440(15) .
C59 C64 1.400(6) .
C59 C60 1.402(6) .
C60 C61 1.395(6) .
C61 C62 1.383(6) .
C61 C65 1.491(6) .
C62 C63 1.388(7) .
C63 C64 1.405(7) .
C63 C66B 1.539(5) .
C63 C66 1.541(5) .
C65 F8 1.334(5) .
C65 F7 1.336(5) .
C65 F9 1.352(5) .
C66 F11 1.27(3) .
C66 F12 1.30(2) .
C66 F10 1.43(3) .
C66B F11B 1.15(4) .
C66B F10B 1.16(4) .
C66B F12B 1.45(4) .
C1S C2S 1.381(11) .
C2S C3S 1.498(12) .
C3S C4S 1.375(11) .
C4S C5S 1.488(12) .
