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#$Date: 2024-10-06 11:12:02 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717028.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_7717028
loop_
_publ_author_name
'Schulz, Annika'
'Hadlington, Terrance J.'
_publ_section_title
;
 Analogous carbene-stabilised
 [MI-(η⁶-tol)]⁺ cations (M = Fe,
 Co, Ni): synthetic access and [carbene·MI]⁺
 transfer.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15795
_journal_page_last               15800
_journal_paper_doi               10.1039/d4dt02372b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C66 H56 B Co F24 N2'
_chemical_formula_sum            'C66 H56 B Co F24 N2'
_chemical_formula_weight         1402.86
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.970(3)
_cell_length_b                   19.245(4)
_cell_length_c                   25.726(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     6303(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44865
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.301
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0582
_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)+(0.0715P)²+3.9856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             12349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02372b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7717023--7717028.cif.'
_cod_original_cell_volume        6302(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717028
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04364(4) 0.21645(3) 0.62208(2) 0.04912(18) Uani 1 1 d . . . . .
F11 F 0.15837(16) 0.40151(10) 0.84440(7) 0.0415(5) Uani 1 1 d . . . . .
F24 F 0.78026(16) 0.44427(9) 0.84480(9) 0.0438(5) Uani 1 1 d . . . . .
F10 F 0.11045(16) 0.45723(10) 0.77118(8) 0.0439(5) Uani 1 1 d . . . . .
F12 F 0.08769(15) 0.34649(10) 0.77393(8) 0.0424(5) Uani 1 1 d . . . . .
F3 F 0.36367(18) 0.05039(12) 0.63635(8) 0.0559(6) Uani 1 1 d . . . . .
F1 F 0.4845(2) 0.12693(12) 0.64646(8) 0.0571(6) Uani 1 1 d . . . . .
F19 F 0.79570(19) 0.08547(11) 0.79160(11) 0.0664(7) Uani 1 1 d . . . . .
F7 F 0.53228(18) 0.45007(13) 0.68947(10) 0.0635(7) Uani 1 1 d . . . . .
F2 F 0.5155(2) 0.02761(13) 0.68260(9) 0.0661(7) Uani 1 1 d . . . . .
N2 N -0.0535(2) 0.29067(13) 0.51963(10) 0.0243(6) Uani 1 1 d . . . . .
F15 F 0.52570(19) 0.38914(15) 1.03897(10) 0.0693(7) Uani 1 1 d . . . . .
N1 N -0.1628(2) 0.22214(12) 0.54665(10) 0.0248(6) Uani 1 1 d . . . . .
F22 F 0.9089(2) 0.39084(12) 0.88969(12) 0.0825(9) Uani 1 1 d . . . . .
F23 F 0.8972(2) 0.40111(13) 0.80683(13) 0.0836(10) Uani 1 1 d . . . . .
F21 F 0.9331(2) 0.14309(14) 0.80181(16) 0.1027(12) Uani 1 1 d . . . . .
C48 C 0.3249(2) 0.33391(15) 0.80600(12) 0.0264(7) Uani 1 1 d . . . . .
H48 H 0.299653 0.308526 0.832672 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6740(2) 0.31864(16) 0.83262(12) 0.0263(7) Uani 1 1 d . . . . .
H64 H 0.636839 0.360348 0.836190 0.032 Uiso 1 1 calc R U . . .
F14 F 0.3674(2) 0.3594(2) 1.02884(13) 0.1123(13) Uani 1 1 d . . . . .
C35 C 0.4353(2) 0.18314(16) 0.79597(12) 0.0260(7) Uani 1 1 d . . . . .
F9 F 0.3989(3) 0.4171(2) 0.63791(10) 0.1204(15) Uani 1 1 d . . . . .
C1 C -0.0616(2) 0.24404(15) 0.55836(12) 0.0256(7) Uani 1 1 d . . . . .
C61 C 0.7868(3) 0.19906(16) 0.82441(12) 0.0281(7) Uani 1 1 d . . . . .
F8 F 0.3975(3) 0.51119(15) 0.67940(15) 0.1208(15) Uani 1 1 d . . . . .
C44 C 0.4554(2) 0.35598(15) 0.75513(12) 0.0269(7) Uani 1 1 d . . . . .
H44 H 0.521679 0.346331 0.746121 0.032 Uiso 1 1 calc R U . . .
C47 C 0.2615(2) 0.38563(16) 0.77880(12) 0.0262(7) Uani 1 1 d . . . . .
C59 C 0.6179(2) 0.25606(15) 0.82489(12) 0.0242(7) Uani 1 1 d . . . . .
C63 C 0.7823(2) 0.32217(15) 0.83529(12) 0.0260(7) Uani 1 1 d . . . . .
C43 C 0.4243(2) 0.31769(15) 0.79571(12) 0.0237(7) Uani 1 1 d . . . . .
C39 C 0.4089(3) 0.10298(16) 0.72077(12) 0.0278(7) Uani 1 1 d . . . . .
C16 C 0.0410(2) 0.33161(15) 0.52016(12) 0.0260(7) Uani 1 1 d . . . . .
C40 C 0.4576(2) 0.16010(15) 0.74776(12) 0.0263(7) Uani 1 1 d . . . . .
H40 H 0.508490 0.184683 0.732859 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2340(3) 0.19792(17) 0.62634(13) 0.0318(8) Uani 1 1 d . . . . .
C60 C 0.6782(3) 0.19617(16) 0.82132(12) 0.0288(7) Uani 1 1 d . . . . .
H60 H 0.644037 0.152332 0.816668 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2954(3) 0.42341(16) 0.73917(13) 0.0293(7) Uani 1 1 d . . . . .
H46 H 0.252773 0.459046 0.720614 0.035 Uiso 1 1 calc R U . . .
C2 C -0.2170(3) 0.25444(17) 0.50120(13) 0.0306(8) Uani 1 1 d . . . . .
C4 C -0.2046(2) 0.17286(16) 0.58018(13) 0.0284(7) Uani 1 1 d . . . . .
C37 C 0.3069(3) 0.08841(16) 0.78779(13) 0.0301(7) Uani 1 1 d . . . . .
C62 C 0.8397(3) 0.26186(16) 0.83099(12) 0.0281(7) Uani 1 1 d . . . . .
H62 H 0.913438 0.263847 0.832544 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1483(3) 0.29719(17) 0.48462(13) 0.0294(7) Uani 1 1 d . . . . .
C45 C 0.3924(3) 0.40798(16) 0.72736(12) 0.0279(7) Uani 1 1 d . . . . .
F20 F 0.8804(3) 0.10638(16) 0.86831(11) 0.1331(17) Uani 1 1 d . . . . .
C17 C 0.1081(3) 0.31464(16) 0.48526(13) 0.0296(7) Uani 1 1 d . . . . .
C36 C 0.3568(2) 0.14573(16) 0.81471(13) 0.0275(7) Uani 1 1 d . . . . .
H36 H 0.337109 0.159971 0.846795 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0819(3) 0.25669(17) 0.44466(13) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.004079 0.257312 0.431775 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0600(3) 0.38697(16) 0.55659(13) 0.0301(7) Uani 1 1 d . . . . .
C9 C -0.2076(3) 0.10216(17) 0.56649(14) 0.0326(8) Uani 1 1 d . . . . .
C50 C 0.1555(3) 0.39812(17) 0.79154(13) 0.0311(8) Uani 1 1 d . . . . .
F18 F 0.4660(3) 0.06940(16) 0.97889(15) 0.1190(13) Uani 1 1 d . . . . .
C66 C 0.8411(3) 0.38900(17) 0.84325(15) 0.0353(8) Uani 1 1 d . . . . .
C38 C 0.3329(3) 0.06660(16) 0.74086(13) 0.0313(8) Uani 1 1 d . . . . .
H38 H 0.299329 0.027334 0.722618 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4680(2) 0.30894(18) 0.91853(13) 0.0319(8) Uani 1 1 d . . . . .
H52 H 0.454745 0.352292 0.900853 0.038 Uiso 1 1 calc R U . . .
F13 F 0.4196(3) 0.42425(19) 0.97170(11) 0.1280(16) Uani 1 1 d . . . . .
C51 C 0.4876(2) 0.25065(17) 0.88962(13) 0.0291(7) Uani 1 1 d . . . . .
F4 F 0.1418(3) 0.08287(19) 0.8107(2) 0.096(2) Uani 0.822(7) 1 d . . P A 1
C18 C 0.2001(3) 0.35317(17) 0.48997(14) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.248201 0.342905 0.467446 0.044 Uiso 1 1 calc R U . . .
C6 C -0.2620(3) 0.14854(19) 0.66046(14) 0.0396(9) Uani 1 1 d . . . . .
H6 H -0.280314 0.163431 0.692717 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2384(3) 0.05588(18) 0.60196(15) 0.0411(9) Uani 1 1 d . . . . .
H8 H -0.241864 0.007669 0.593873 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4297(3) 0.44641(18) 0.68387(14) 0.0376(9) Uani 1 1 d . . . . .
C25 C -0.0204(3) 0.41056(17) 0.58872(13) 0.0343(8) Uani 1 1 d . . . . .
H25 H -0.070824 0.371457 0.589549 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5100(3) 0.18920(18) 0.91875(13) 0.0349(8) Uani 1 1 d . . . . .
H56 H 0.526253 0.148554 0.900968 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0293(3) 0.42846(19) 0.64587(14) 0.0454(10) Uani 1 1 d . . . . .
H27A H 0.072156 0.389267 0.661949 0.068 Uiso 1 1 calc R U . . .
H27B H -0.026062 0.437914 0.666008 0.068 Uiso 1 1 calc R U . . .
H27C H 0.073856 0.469695 0.646330 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2271(3) 0.04958(19) 0.81122(15) 0.0424(9) Uani 1 1 d . . . . .
C20 C 0.1545(3) 0.42243(17) 0.55907(14) 0.0381(9) Uani 1 1 d . . . . .
H20 H 0.171702 0.459041 0.583996 0.046 Uiso 1 1 calc R U . . .
C53 C 0.4672(3) 0.3054(2) 0.97300(14) 0.0416(9) Uani 1 1 d . . . . .
C10 C -0.2374(3) 0.27493(18) 0.63961(14) 0.0390(9) Uani 1 1 d . . . . .
H10 H -0.230493 0.302164 0.607359 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8476(3) 0.13368(18) 0.82212(16) 0.0401(9) Uani 1 1 d . . . . .
C13 C -0.1835(3) 0.07707(18) 0.51386(15) 0.0390(9) Uani 1 1 d . . . . .
H13 H -0.133410 0.110635 0.502376 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1106(3) 0.18518(18) 0.46952(15) 0.0435(9) Uani 1 1 d . . . . .
H23A H 0.186234 0.183345 0.483692 0.065 Uiso 1 1 calc R U . . .
H23B H 0.091799 0.149070 0.442502 0.065 Uiso 1 1 calc R U . . .
H23C H 0.071994 0.177410 0.498245 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4427(3) 0.07729(18) 0.67194(14) 0.0370(8) Uani 1 1 d . . . . .
C19 C 0.2232(3) 0.40608(18) 0.52669(15) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.287034 0.431212 0.529446 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4866(3) 0.2434(2) 1.00013(15) 0.0513(11) Uani 1 1 d . . . . .
H54 H 0.484382 0.240591 1.036771 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1756(3) 0.1502(2) 0.61311(15) 0.0473(10) Uani 1 1 d . . . . .
H28 H 0.203800 0.137633 0.582965 0.057 Uiso 1 1 calc R U . . .
C7 C -0.2641(3) 0.07863(19) 0.64891(15) 0.0428(9) Uani 1 1 d . . . . .
H7 H -0.283252 0.046042 0.673137 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5094(3) 0.1853(2) 0.97255(15) 0.0454(10) Uani 1 1 d . . . . .
C29 C 0.2120(3) 0.2095(2) 0.64197(17) 0.0499(10) Uani 1 1 d . . . . .
F5 F 0.2053(5) -0.0116(2) 0.7903(3) 0.133(3) Uani 0.822(7) 1 d . . P A 1
C24 C 0.1333(3) 0.2665(2) 0.39630(15) 0.0478(10) Uani 1 1 d . . . . .
H24A H 0.118767 0.313505 0.382127 0.072 Uiso 1 1 calc R U . . .
H24B H 0.104656 0.232363 0.369081 0.072 Uiso 1 1 calc R U . . .
H24C H 0.209379 0.259914 0.406755 0.072 Uiso 1 1 calc R U . . .
B1 B 0.4918(3) 0.25231(18) 0.82628(14) 0.0262(8) Uani 1 1 d . . . . .
C15 C -0.2831(3) 0.0753(2) 0.47152(15) 0.0517(10) Uani 1 1 d . . . . .
H15A H -0.336109 0.046667 0.483800 0.078 Uiso 1 1 calc R U . . .
H15B H -0.267211 0.055551 0.438845 0.078 Uiso 1 1 calc R U . . .
H15C H -0.310066 0.122695 0.464659 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1709(4) 0.2258(2) 0.68696(17) 0.0611(13) Uani 1 1 d . . . . .
H32 H 0.196014 0.265654 0.707218 0.073 Uiso 1 1 calc R U . . .
C31 C 0.0984(4) 0.1094(2) 0.6282(2) 0.0601(13) Uani 1 1 d . . . . .
H29 H 0.073564 0.069400 0.608052 0.072 Uiso 1 1 calc R U . . .
C12 C -0.1481(3) 0.2955(2) 0.68416(16) 0.0519(10) Uani 1 1 d . . . . .
H12A H -0.151750 0.267873 0.715750 0.078 Uiso 1 1 calc R U . . .
H12B H -0.154045 0.344952 0.692212 0.078 Uiso 1 1 calc R U . . .
H12C H -0.080816 0.286988 0.673271 0.078 Uiso 1 1 calc R U . . .
F6 F 0.2625(4) 0.0348(4) 0.86183(18) 0.135(3) Uani 0.822(7) 1 d . . P A 1
C57 C 0.4450(3) 0.3693(3) 1.00216(16) 0.0615(13) Uani 1 1 d . . . . .
F17 F 0.5148(5) 0.1163(2) 1.04801(14) 0.163(2) Uani 1 1 d . . . . .
C11 C -0.3428(4) 0.2942(2) 0.65504(19) 0.0616(12) Uani 1 1 d . . . . .
H11A H -0.400793 0.277858 0.627581 0.092 Uiso 1 1 calc R U . . .
H11B H -0.347277 0.344807 0.658442 0.092 Uiso 1 1 calc R U . . .
H11C H -0.347398 0.272309 0.688900 0.092 Uiso 1 1 calc R U . . .
C26 C -0.0822(4) 0.4721(2) 0.56118(17) 0.0587(12) Uani 1 1 d . . . . .
H26A H -0.034972 0.511854 0.561214 0.088 Uiso 1 1 calc R U . . .
H26B H -0.138396 0.484482 0.580061 0.088 Uiso 1 1 calc R U . . .
H26C H -0.112806 0.459415 0.524586 0.088 Uiso 1 1 calc R U . . .
F16 F 0.6228(3) 0.0944(2) 1.0005(2) 0.203(3) Uani 1 1 d . . . . .
C33 C 0.0958(4) 0.1858(3) 0.70227(18) 0.0687(14) Uani 1 1 d . . . . .
H31 H 0.069501 0.197825 0.733104 0.082 Uiso 1 1 calc R U . . .
C14 C -0.1330(3) 0.0048(2) 0.51787(19) 0.0570(11) Uani 1 1 d . . . . .
H14A H -0.184001 -0.029738 0.525107 0.086 Uiso 1 1 calc R U . . .
H14B H -0.071435 0.004421 0.546661 0.086 Uiso 1 1 calc R U . . .
H14C H -0.111389 -0.006536 0.484395 0.086 Uiso 1 1 calc R U . . .
C58 C 0.5325(4) 0.1171(3) 0.99961(19) 0.0712(15) Uani 1 1 d . . . . .
C32 C 0.0565(4) 0.1266(3) 0.6728(2) 0.0716(15) Uani 1 1 d . . . . .
H30 H 0.002904 0.098949 0.682908 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2925(4) 0.2549(3) 0.6254(3) 0.098(2) Uani 1 1 d . . . . .
H34A H 0.282614 0.302871 0.636338 0.146 Uiso 1 1 calc R U . . .
H34B H 0.285319 0.253093 0.586787 0.146 Uiso 1 1 calc R U . . .
H34C H 0.362779 0.238869 0.642092 0.146 Uiso 1 1 calc R U . . .
F5A F 0.1372(10) 0.0361(7) 0.7745(5) 0.042(4) Uiso 0.178(7) 1 d . . P A 2
F6A F 0.2478(10) -0.0069(7) 0.8287(6) 0.032(4) Uiso 0.178(7) 1 d . . P A 2
F4A F 0.1921(13) 0.0770(7) 0.8504(6) 0.044(4) Uiso 0.178(7) 1 d . . P A 2
H3 H -0.157(3) 0.3262(19) 0.4567(15) 0.050 Uiso 1 1 d . . . . .
H5 H -0.286(3) 0.2467(19) 0.4883(15) 0.050 Uiso 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'
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
_geom_angle_publ_flag
C1 Co1 C34 158.88(17) . . ?
C1 Co1 C33 155.70(18) . . ?
C34 Co1 C33 37.28(19) . . ?
C1 Co1 C29 135.79(15) . . ?
C34 Co1 C29 38.29(17) . . ?
C33 Co1 C29 68.42(19) . . ?
C1 Co1 C32 132.31(18) . . ?
C34 Co1 C32 68.4(2) . . ?
C33 Co1 C32 38.4(2) . . ?
C29 Co1 C32 81.29(17) . . ?
C1 Co1 C31 118.33(15) . . ?
C34 Co1 C31 80.13(16) . . ?
C33 Co1 C31 68.18(19) . . ?
C29 Co1 C31 67.72(16) . . ?
C32 Co1 C31 37.72(18) . . ?
C1 Co1 C30 119.75(13) . . ?
C34 Co1 C30 67.94(16) . . ?
C33 Co1 C30 80.23(17) . . ?
C29 Co1 C30 37.54(15) . . ?
C32 Co1 C30 67.86(18) . . ?
C31 Co1 C30 37.05(16) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C16 122.3(3) . . ?
C3 N2 C16 126.8(3) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 121.7(3) . . ?
C2 N1 C4 127.2(3) . . ?
C47 C48 C43 122.7(3) . . ?
C63 C64 C59 122.7(3) . . ?
C40 C35 C36 115.4(3) . . ?
C40 C35 B1 121.9(3) . . ?
C36 C35 B1 122.6(3) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 Co1 125.5(2) . . ?
N2 C1 Co1 129.9(2) . . ?
C62 C61 C60 120.8(3) . . ?
C62 C61 C65 119.2(3) . . ?
C60 C61 C65 119.9(3) . . ?
C45 C44 C43 122.3(3) . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 C50 120.7(3) . . ?
C48 C47 C50 119.0(3) . . ?
C64 C59 C60 115.6(3) . . ?
C64 C59 B1 121.8(3) . . ?
C60 C59 B1 122.3(3) . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 C66 122.2(3) . . ?
C62 C63 C66 117.5(3) . . ?
C44 C43 C48 115.6(3) . . ?
C44 C43 B1 123.8(3) . . ?
C48 C43 B1 120.3(3) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 C42 120.3(3) . . ?
C38 C39 C42 119.4(3) . . ?
C17 C16 C21 123.4(3) . . ?
C17 C16 N2 119.5(3) . . ?
C21 C16 N2 117.1(3) . . ?
C39 C40 C35 122.9(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C10 120.1(3) . . ?
C4 C5 C10 123.3(3) . . ?
C61 C60 C59 122.1(3) . . ?
C45 C46 C47 118.5(3) . . ?
C3 C2 N1 106.4(3) . . ?
C5 C4 C9 123.2(3) . . ?
C5 C4 N1 118.1(3) . . ?
C9 C4 N1 118.6(3) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 C41 120.3(3) . . ?
C36 C37 C41 119.1(3) . . ?
C61 C62 C63 118.5(3) . . ?
C2 C3 N2 107.4(3) . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 C49 119.8(3) . . ?
C44 C45 C49 119.6(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C22 121.8(3) . . ?
C16 C17 C22 121.7(3) . . ?
C37 C36 C35 122.2(3) . . ?
C17 C22 C24 113.1(3) . . ?
C17 C22 C23 111.5(3) . . ?
C24 C22 C23 109.9(3) . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C25 121.2(3) . . ?
C16 C21 C25 122.5(3) . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 121.0(3) . . ?
C4 C9 C13 121.9(3) . . ?
F10 C50 F12 106.7(3) . . ?
F10 C50 F11 106.1(2) . . ?
F12 C50 F11 105.3(3) . . ?
F10 C50 C47 113.7(3) . . ?
F12 C50 C47 112.2(3) . . ?
F11 C50 C47 112.3(3) . . ?
F23 C66 F24 107.0(3) . . ?
F23 C66 F22 105.8(3) . . ?
F24 C66 F22 104.1(3) . . ?
F23 C66 C63 113.2(3) . . ?
F24 C66 C63 113.8(3) . . ?
F22 C66 C63 112.1(3) . . ?
C37 C38 C39 118.9(3) . . ?
C51 C52 C53 121.9(3) . . ?
C52 C51 C56 115.7(3) . . ?
C52 C51 B1 123.9(3) . . ?
C56 C51 B1 120.3(3) . . ?
C19 C18 C17 121.5(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C8 C9 121.2(3) . . ?
F9 C49 F7 104.6(3) . . ?
F9 C49 F8 107.1(4) . . ?
F7 C49 F8 104.9(3) . . ?
F9 C49 C45 112.2(3) . . ?
F7 C49 C45 114.2(3) . . ?
F8 C49 C45 113.1(3) . . ?
C21 C25 C26 109.5(3) . . ?
C21 C25 C27 112.6(3) . . ?
C26 C25 C27 111.1(3) . . ?
C55 C56 C51 122.6(3) . . ?
F6A C41 F4A 99.5(9) . . ?
F4 C41 F5 109.2(4) . . ?
F4 C41 F6 104.7(4) . . ?
F5 C41 F6 102.7(5) . . ?
F6A C41 F5A 100.9(9) . . ?
F4A C41 F5A 103.5(9) . . ?
F6A C41 C37 119.1(7) . . ?
F4 C41 C37 114.2(3) . . ?
F4A C41 C37 118.9(6) . . ?
F5 C41 C37 113.4(3) . . ?
F6 C41 C37 111.6(3) . . ?
F5A C41 C37 112.3(6) . . ?
C19 C20 C21 121.9(3) . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 C57 119.4(4) . . ?
C52 C53 C57 119.9(4) . . ?
C12 C10 C5 111.9(3) . . ?
C12 C10 C11 109.2(3) . . ?
C5 C10 C11 111.0(3) . . ?
F20 C65 F19 107.6(3) . . ?
F20 C65 F21 105.4(4) . . ?
F19 C65 F21 103.4(3) . . ?
F20 C65 C61 112.9(3) . . ?
F19 C65 C61 113.9(3) . . ?
F21 C65 C61 112.9(3) . . ?
C15 C13 C9 110.6(3) . . ?
C15 C13 C14 108.7(3) . . ?
C9 C13 C14 112.7(3) . . ?
F1 C42 F2 106.0(3) . . ?
F1 C42 F3 105.7(3) . . ?
F2 C42 F3 106.4(3) . . ?
F1 C42 C39 112.9(3) . . ?
F2 C42 C39 112.0(3) . . ?
F3 C42 C39 113.2(3) . . ?
C20 C19 C18 120.3(3) . . ?
C53 C54 C55 118.3(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 Co1 71.2(2) . . ?
C29 C30 Co1 70.0(2) . . ?
C6 C7 C8 119.9(3) . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 C58 121.0(4) . . ?
C56 C55 C58 118.3(4) . . ?
C30 C29 C34 118.6(4) . . ?
C30 C29 C28 121.0(5) . . ?
C34 C29 C28 120.4(5) . . ?
C30 C29 Co1 72.5(2) . . ?
C34 C29 Co1 69.6(2) . . ?
C28 C29 Co1 129.2(3) . . ?
C51 B1 C35 111.0(3) . . ?
C51 B1 C59 104.2(2) . . ?
C35 B1 C59 112.4(3) . . ?
C51 B1 C43 112.0(3) . . ?
C35 B1 C43 104.2(2) . . ?
C59 B1 C43 113.4(3) . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 Co1 71.7(3) . . ?
C29 C34 Co1 72.1(2) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 Co1 71.8(2) . . ?
C32 C31 Co1 70.4(3) . . ?
F13 C57 F15 105.4(4) . . ?
F13 C57 F14 106.9(4) . . ?
F15 C57 F14 104.1(3) . . ?
F13 C57 C53 114.3(3) . . ?
F15 C57 C53 113.2(4) . . ?
F14 C57 C53 112.2(4) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 Co1 71.0(3) . . ?
C32 C33 Co1 71.8(3) . . ?
F16 C58 F18 107.8(6) . . ?
F16 C58 F17 108.3(5) . . ?
F18 C58 F17 99.1(4) . . ?
F16 C58 C55 115.0(4) . . ?
F18 C58 C55 111.8(4) . . ?
F17 C58 C55 113.5(5) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 Co1 71.9(3) . . ?
C33 C32 Co1 69.8(3) . . ?
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 C1 1.994(3) . ?
Co1 C34 2.118(4) . ?
Co1 C33 2.128(4) . ?
Co1 C29 2.150(4) . ?
Co1 C32 2.154(4) . ?
Co1 C31 2.174(4) . ?
Co1 C30 2.182(4) . ?
F11 C50 1.355(4) . ?
F24 C66 1.329(4) . ?
F10 C50 1.339(4) . ?
F12 C50 1.347(4) . ?
F3 C42 1.340(4) . ?
F1 C42 1.331(4) . ?
F19 C65 1.315(4) . ?
F7 C49 1.312(4) . ?
F2 C42 1.335(4) . ?
N2 C1 1.360(4) . ?
N2 C3 1.384(4) . ?
N2 C16 1.454(4) . ?
F15 C57 1.326(5) . ?
N1 C1 1.356(4) . ?
N1 C2 1.390(4) . ?
N1 C4 1.455(4) . ?
F22 C66 1.342(4) . ?
F23 C66 1.313(4) . ?
F21 C65 1.325(5) . ?
C48 C47 1.391(4) . ?
C48 C43 1.400(4) . ?
C64 C63 1.394(4) . ?
C64 C59 1.402(4) . ?
F14 C57 1.336(5) . ?
C35 C40 1.399(4) . ?
C35 C36 1.405(4) . ?
C35 B1 1.643(5) . ?
F9 C49 1.302(4) . ?
C61 C62 1.384(4) . ?
C61 C60 1.397(5) . ?
C61 C65 1.492(5) . ?
F8 C49 1.313(4) . ?
C44 C45 1.399(4) . ?
C44 C43 1.399(4) . ?
C47 C46 1.390(4) . ?
C47 C50 1.493(5) . ?
C59 C60 1.406(4) . ?
C59 B1 1.644(5) . ?
C63 C62 1.395(4) . ?
C63 C66 1.489(5) . ?
C43 B1 1.644(5) . ?
C39 C40 1.387(4) . ?
C39 C38 1.387(5) . ?
C39 C42 1.492(5) . ?
C16 C17 1.404(4) . ?
C16 C21 1.409(4) . ?
C5 C6 1.388(5) . ?
C5 C4 1.400(4) . ?
C5 C10 1.523(5) . ?
C46 C45 1.382(5) . ?
C2 C3 1.341(5) . ?
C4 C9 1.404(5) . ?
C37 C38 1.380(5) . ?
C37 C36 1.394(4) . ?
C37 C41 1.494(5) . ?
C45 C49 1.497(5) . ?
F20 C65 1.294(4) . ?
C17 C18 1.390(5) . ?
C17 C22 1.521(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.533(5) . ?
C21 C20 1.394(5) . ?
C21 C25 1.518(5) . ?
C9 C8 1.387(5) . ?
C9 C13 1.525(5) . ?
F18 C58 1.302(6) . ?
C52 C51 1.396(5) . ?
C52 C53 1.405(5) . ?
F13 C57 1.320(6) . ?
C51 C56 1.401(5) . ?
C51 B1 1.641(5) . ?
F4 C41 1.277(5) . ?
C18 C19 1.382(5) . ?
C6 C7 1.377(5) . ?
C8 C7 1.385(5) . ?
C25 C26 1.526(5) . ?
C25 C27 1.528(5) . ?
C56 C55 1.388(5) . ?
C41 F6A 1.187(12) . ?
C41 F4A 1.295(13) . ?
C41 F5 1.304(5) . ?
C41 F6 1.326(5) . ?
C41 F5A 1.377(13) . ?
C20 C19 1.368(5) . ?
C53 C54 1.381(6) . ?
C53 C57 1.497(6) . ?
C10 C12 1.518(5) . ?
C10 C11 1.540(5) . ?
C13 C15 1.522(5) . ?
C13 C14 1.532(5) . ?
C54 C55 1.385(6) . ?
C30 C31 1.384(6) . ?
C30 C29 1.394(5) . ?
C55 C58 1.489(6) . ?
C29 C34 1.400(6) . ?
C29 C28 1.486(7) . ?
C34 C33 1.357(7) . ?
C31 C32 1.399(7) . ?
F17 C58 1.309(6) . ?
F16 C58 1.247(6) . ?
C33 C32 1.409(7) . ?
