#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:47:17 +0300 (Fri, 05 May 2023) $
#$Revision: 283145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568809.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_1568809
loop_
_publ_author_name
'Yang, Eric S.'
'Combey, Emma'
'Goicoechea, Jose M.'
_publ_section_title
;
 Putting cyaphide in its place: determining the donor/acceptor properties
 of the \kC-cyaphido ligand
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4627
_journal_page_last               4632
_journal_paper_doi               10.1039/D3SC01126G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H12 B F24, C38 H52 Co N3 O'
_chemical_formula_sum            'C70 H64 B Co F24 N4'
_chemical_formula_weight         1486.99
_chemical_name_systematic
;
 {[(NDipp)2(CMe)2(C5H3N)]Co(CNtBu)}[BArF4]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                91.0850(10)
_cell_angle_beta                 102.7870(10)
_cell_angle_gamma                99.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3644(2)
_cell_length_b                   15.5532(2)
_cell_length_c                   16.5724(2)
_cell_measurement_reflns_used    39428
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      3.6820
_cell_volume                     3556.66(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.260
_diffrn_reflns_theta_min         3.202
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         14746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0458
_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)+(0.0663P)²+1.4770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13827
_reflns_number_total             14746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01126g3.cif
_cod_data_source_block           EC051
_cod_depositor_comments
'Adding full bibliography for 1568803--1568814.cif.'
_cod_database_code               1568809
_shelx_shelxl_version_number     2018/1
_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   0.629
_shelx_estimated_absorpt_t_max   0.660
loop_
_space_group_symop_operation_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_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 0.96032(2) 0.27001(2) 0.23842(2) 0.02701(8) Uani 1 1 d . . . . .
N1 N 0.99931(10) 0.17970(9) 0.18090(9) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.94305(11) 0.34558(9) 0.32490(9) 0.0298(3) Uani 1 1 d . . . . .
N3 N 1.03693(10) 0.22801(9) 0.32599(8) 0.0255(3) Uani 1 1 d . . . . .
N4 N 0.80785(13) 0.31455(11) 0.09510(10) 0.0410(4) Uani 1 1 d . . . . .
C1 C 0.86743(14) 0.30023(12) 0.14989(11) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.73074(18) 0.33230(16) 0.02685(14) 0.0524(6) Uani 1 1 d . . . . .
C3 C 0.6659(3) 0.2482(3) -0.0034(3) 0.1143(17) Uani 1 1 d . . . . .
H3A H 0.704443 0.205396 -0.016109 0.171 Uiso 1 1 calc R U . . .
H3B H 0.618266 0.256921 -0.053521 0.171 Uiso 1 1 calc R U . . .
H3C H 0.632240 0.226744 0.039558 0.171 Uiso 1 1 calc R U . . .
C4 C 0.7805(4) 0.3676(4) -0.0410(3) 0.136(2) Uani 1 1 d . . . . .
H4A H 0.819221 0.425292 -0.022514 0.204 Uiso 1 1 calc R U . . .
H4B H 0.731360 0.372434 -0.091410 0.204 Uiso 1 1 calc R U . . .
H4C H 0.822757 0.327734 -0.052595 0.204 Uiso 1 1 calc R U . . .
C5 C 0.6824(4) 0.3982(4) 0.0588(3) 0.153(3) Uani 1 1 d . . . . .
H5A H 0.648614 0.372709 0.100292 0.229 Uiso 1 1 calc R U . . .
H5B H 0.635543 0.416979 0.013013 0.229 Uiso 1 1 calc R U . . .
H5C H 0.730989 0.448687 0.084358 0.229 Uiso 1 1 calc R U . . .
C6 C 1.05933(12) 0.13441(11) 0.22558(11) 0.0294(3) Uani 1 1 d . . . . .
C7 C 1.08198(12) 0.16042(11) 0.31325(10) 0.0277(3) Uani 1 1 d . . . . .
C8 C 1.13809(13) 0.12533(12) 0.37969(11) 0.0320(4) Uani 1 1 d . . . . .
H8 H 1.168750 0.077328 0.371095 0.038 Uiso 1 1 calc R U . . .
C9 C 1.14832(14) 0.16203(12) 0.45896(11) 0.0349(4) Uani 1 1 d . . . . .
H9 H 1.187277 0.139566 0.505019 0.042 Uiso 1 1 calc R U . . .
C10 C 1.10215(14) 0.23112(12) 0.47134(11) 0.0336(4) Uani 1 1 d . . . . .
H10 H 1.108882 0.256066 0.525530 0.040 Uiso 1 1 calc R U . . .
C11 C 1.04593(13) 0.26321(11) 0.40323(10) 0.0284(3) Uani 1 1 d . . . . .
C12 C 0.98885(13) 0.33290(11) 0.40006(11) 0.0305(3) Uani 1 1 d . . . . .
C13 C 1.10261(15) 0.06394(14) 0.19281(13) 0.0401(4) Uani 1 1 d . . . . .
H13A H 1.075043 0.007415 0.210273 0.060 Uiso 1 1 calc R U . . .
H13B H 1.172967 0.075025 0.214514 0.060 Uiso 1 1 calc R U . . .
H13C H 1.088221 0.063139 0.132143 0.060 Uiso 1 1 calc R U . . .
C14 C 0.98412(17) 0.38012(13) 0.47783(12) 0.0414(4) Uani 1 1 d . . . . .
H14A H 0.948027 0.428182 0.463936 0.062 Uiso 1 1 calc R U . . .
H14B H 1.049936 0.403525 0.509254 0.062 Uiso 1 1 calc R U . . .
H14C H 0.951275 0.339686 0.511402 0.062 Uiso 1 1 calc R U . . .
C15 C 0.96833(13) 0.16223(12) 0.09243(10) 0.0310(4) Uani 1 1 d . . . . .
C16 C 0.89557(14) 0.09077(13) 0.06052(11) 0.0352(4) Uani 1 1 d . . . . .
C17 C 0.86405(16) 0.08082(15) -0.02576(13) 0.0442(5) Uani 1 1 d . . . . .
H17 H 0.814158 0.033680 -0.049946 0.053 Uiso 1 1 calc R U . . .
C18 C 0.90384(18) 0.13794(16) -0.07634(12) 0.0491(5) Uani 1 1 d . . . . .
H18 H 0.881567 0.129307 -0.134783 0.059 Uiso 1 1 calc R U . . .
C19 C 0.97565(17) 0.20755(16) -0.04321(12) 0.0458(5) Uani 1 1 d . . . . .
H19 H 1.002479 0.246315 -0.078984 0.055 Uiso 1 1 calc R U . . .
C20 C 1.00928(15) 0.22153(13) 0.04263(12) 0.0366(4) Uani 1 1 d . . . . .
C21 C 0.84955(15) 0.02852(13) 0.11609(13) 0.0414(4) Uani 1 1 d . . . . .
H21 H 0.898114 0.030037 0.169867 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7607(2) 0.05854(19) 0.1350(2) 0.0657(7) Uani 1 1 d . . . . .
H22A H 0.779061 0.117540 0.161632 0.099 Uiso 1 1 calc R U . . .
H22B H 0.733729 0.018535 0.172294 0.099 Uiso 1 1 calc R U . . .
H22C H 0.711895 0.058906 0.083325 0.099 Uiso 1 1 calc R U . . .
C23 C 0.8243(2) -0.06577(16) 0.08080(19) 0.0635(7) Uani 1 1 d . . . . .
H23A H 0.771058 -0.070926 0.031451 0.095 Uiso 1 1 calc R U . . .
H23B H 0.804384 -0.103951 0.122534 0.095 Uiso 1 1 calc R U . . .
H23C H 0.881120 -0.083029 0.065733 0.095 Uiso 1 1 calc R U . . .
C24 C 1.08890(17) 0.29740(14) 0.08143(13) 0.0451(5) Uani 1 1 d . . . . .
H24 H 1.074786 0.316321 0.134832 0.054 Uiso 1 1 calc R U . . .
C25 C 1.0926(2) 0.37661(18) 0.02855(17) 0.0636(7) Uani 1 1 d . . . . .
H25A H 1.108908 0.361081 -0.023583 0.095 Uiso 1 1 calc R U . . .
H25B H 1.141919 0.424334 0.058647 0.095 Uiso 1 1 calc R U . . .
H25C H 1.029205 0.395300 0.016636 0.095 Uiso 1 1 calc R U . . .
C26 C 1.18805(19) 0.26828(19) 0.10254(19) 0.0632(7) Uani 1 1 d . . . . .
H26A H 1.186707 0.221759 0.141540 0.095 Uiso 1 1 calc R U . . .
H26B H 1.237900 0.317983 0.127797 0.095 Uiso 1 1 calc R U . . .
H26C H 1.202895 0.246494 0.051769 0.095 Uiso 1 1 calc R U . . .
C27 C 0.88477(14) 0.41396(11) 0.31095(11) 0.0337(4) Uani 1 1 d . . . . .
C28 C 0.79200(15) 0.40105(13) 0.32653(13) 0.0401(4) Uani 1 1 d . . . . .
C29 C 0.73813(18) 0.46842(15) 0.30956(16) 0.0500(5) Uani 1 1 d . . . . .
H29 H 0.674919 0.461606 0.319834 0.060 Uiso 1 1 calc R U . . .
C30 C 0.77547(19) 0.54485(15) 0.27806(16) 0.0533(6) Uani 1 1 d . . . . .
H30 H 0.738124 0.590205 0.267421 0.064 Uiso 1 1 calc R U . . .
C31 C 0.86677(19) 0.55542(14) 0.26203(15) 0.0496(5) Uani 1 1 d . . . . .
H31 H 0.891184 0.608026 0.239850 0.060 Uiso 1 1 calc R U . . .
C32 C 0.92414(16) 0.49047(12) 0.27768(12) 0.0386(4) Uani 1 1 d . . . . .
C33 C 0.74663(16) 0.31586(14) 0.35654(15) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.799952 0.282612 0.378639 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6771(2) 0.26093(18) 0.28361(18) 0.0603(6) Uani 1 1 d . . . . .
H34A H 0.625102 0.292815 0.259466 0.090 Uiso 1 1 calc R U . . .
H34B H 0.649224 0.205614 0.303073 0.090 Uiso 1 1 calc R U . . .
H34C H 0.712505 0.249147 0.241530 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6953(2) 0.32912(18) 0.42608(18) 0.0634(7) Uani 1 1 d . . . . .
H35A H 0.740006 0.366678 0.471150 0.095 Uiso 1 1 calc R U . . .
H35B H 0.674145 0.272463 0.447027 0.095 Uiso 1 1 calc R U . . .
H35C H 0.638810 0.356733 0.404713 0.095 Uiso 1 1 calc R U . . .
C36 C 1.02504(17) 0.50342(13) 0.26187(13) 0.0434(5) Uani 1 1 d . . . . .
H36 H 1.044483 0.444659 0.260044 0.052 Uiso 1 1 calc R U . . .
C37 C 1.0298(2) 0.5432(2) 0.17920(17) 0.0678(7) Uani 1 1 d . . . . .
H37A H 0.980820 0.508550 0.134726 0.102 Uiso 1 1 calc R U . . .
H37B H 1.094297 0.543326 0.168604 0.102 Uiso 1 1 calc R U . . .
H37C H 1.017362 0.603203 0.181133 0.102 Uiso 1 1 calc R U . . .
C38 C 1.09749(19) 0.55878(18) 0.33242(16) 0.0569(6) Uani 1 1 d . . . . .
H38A H 1.078938 0.616271 0.337012 0.085 Uiso 1 1 calc R U . . .
H38B H 1.162359 0.565759 0.321108 0.085 Uiso 1 1 calc R U . . .
H38C H 1.097750 0.529896 0.384493 0.085 Uiso 1 1 calc R U . . .
B101 B 0.40553(13) 0.21568(12) 0.67218(12) 0.0270(4) Uani 1 1 d . . . . .
C101 C 0.39656(12) 0.24634(11) 0.57686(11) 0.0287(3) Uani 1 1 d . . . . .
C102 C 0.41804(13) 0.19459(12) 0.51544(12) 0.0337(4) Uani 1 1 d . . . . .
H102 H 0.445284 0.143925 0.530762 0.040 Uiso 1 1 calc R U . . .
C103 C 0.40058(15) 0.21535(14) 0.43260(12) 0.0397(4) Uani 1 1 d . . . . .
C104 C 0.36136(16) 0.28833(14) 0.40745(12) 0.0423(4) Uani 1 1 d . . . . .
H104 H 0.350200 0.302582 0.351015 0.051 Uiso 1 1 calc R U . . .
C105 C 0.33866(15) 0.34029(13) 0.46659(12) 0.0382(4) Uani 1 1 d . . . . .
C106 C 0.35584(13) 0.31923(12) 0.54957(11) 0.0317(4) Uani 1 1 d . . . . .
H106 H 0.339222 0.355808 0.588814 0.038 Uiso 1 1 calc R U . . .
C107 C 0.42043(18) 0.15478(18) 0.36953(15) 0.0549(6) Uani 1 1 d . . . . .
C108 C 0.2959(2) 0.41922(16) 0.44138(14) 0.0515(5) Uani 1 1 d . . . . .
C109 C 0.42549(12) 0.29770(11) 0.74020(10) 0.0280(3) Uani 1 1 d . . . . .
C110 C 0.47914(13) 0.37880(12) 0.73101(11) 0.0329(4) Uani 1 1 d . . . . .
H110 H 0.503485 0.387562 0.682423 0.039 Uiso 1 1 calc R U . . .
C111 C 0.49805(14) 0.44739(13) 0.79112(12) 0.0384(4) Uani 1 1 d . . . . .
C112 C 0.46421(15) 0.43732(13) 0.86297(12) 0.0393(4) Uani 1 1 d . . . . .
H112 H 0.475678 0.484364 0.903291 0.047 Uiso 1 1 calc R U . . .
C113 C 0.41324(14) 0.35679(13) 0.87431(11) 0.0353(4) Uani 1 1 d . . . . .
C114 C 0.39512(13) 0.28841(12) 0.81462(11) 0.0309(3) Uani 1 1 d . . . . .
H114 H 0.360968 0.233539 0.824721 0.037 Uiso 1 1 calc R U . . .
C115 C 0.5565(2) 0.53257(16) 0.77720(15) 0.0556(6) Uani 1 1 d . . . . .
C116 C 0.37167(19) 0.34273(16) 0.94871(14) 0.0499(5) Uani 1 1 d . . . . .
C117 C 0.30135(12) 0.15192(11) 0.66773(10) 0.0259(3) Uani 1 1 d . . . . .
C118 C 0.22094(12) 0.18160(11) 0.68541(11) 0.0289(3) Uani 1 1 d . . . . .
H118 H 0.227768 0.240374 0.705664 0.035 Uiso 1 1 calc R U . . .
C119 C 0.13096(13) 0.12761(13) 0.67423(12) 0.0350(4) Uani 1 1 d . . . . .
C120 C 0.11682(13) 0.04258(13) 0.64244(13) 0.0385(4) Uani 1 1 d . . . . .
H120 H 0.055308 0.006039 0.634152 0.046 Uiso 1 1 calc R U . . .
C121 C 0.19560(14) 0.01202(12) 0.62288(12) 0.0350(4) Uani 1 1 d . . . . .
C122 C 0.28559(12) 0.06502(11) 0.63614(11) 0.0287(3) Uani 1 1 d . . . . .
H122 H 0.338283 0.041873 0.623485 0.034 Uiso 1 1 calc R U . . .
C123 C 0.04911(15) 0.16365(16) 0.69611(16) 0.0468(5) Uani 1 1 d . . . . .
C124 C 0.18016(18) -0.07857(14) 0.58539(19) 0.0562(6) Uani 1 1 d . . . . .
C125 C 0.49549(12) 0.16308(11) 0.70331(11) 0.0308(3) Uani 1 1 d . . . . .
C126 C 0.49270(13) 0.09994(12) 0.76189(12) 0.0347(4) Uani 1 1 d . . . . .
H126 H 0.435400 0.084787 0.781825 0.042 Uiso 1 1 calc R U . . .
C127 C 0.57152(15) 0.05834(13) 0.79210(13) 0.0404(4) Uani 1 1 d . . . . .
C128 C 0.65608(15) 0.07912(15) 0.76477(14) 0.0465(5) Uani 1 1 d . . . . .
H128 H 0.709726 0.050799 0.785076 0.056 Uiso 1 1 calc R U . . .
C129 C 0.66111(14) 0.14183(16) 0.70741(14) 0.0456(5) Uani 1 1 d . . . . .
C130 C 0.58259(13) 0.18388(13) 0.67759(13) 0.0373(4) Uani 1 1 d . . . . .
H130 H 0.588392 0.227652 0.638927 0.045 Uiso 1 1 calc R U . . .
C131 C 0.56286(18) -0.00915(16) 0.85451(16) 0.0537(6) Uani 1 1 d . . . . .
C132 C 0.75172(17) 0.1637(2) 0.67573(18) 0.0641(7) Uani 1 1 d . . . . .
F1 F 0.3517(2) 0.0876(2) 0.3482(3) 0.1339(18) Uani 0.851(4) 1 d . . P A 1
F2 F 0.50299(18) 0.12415(19) 0.39521(16) 0.0799(7) Uani 0.851(4) 1 d . . P A 1
F3 F 0.4347(3) 0.1949(2) 0.30111(14) 0.1081(11) Uani 0.851(4) 1 d . . P A 1
F1A F 0.4076(13) 0.0718(14) 0.3894(15) 0.1339(18) Uani 0.149(4) 1 d . . P A 2
F2A F 0.4960(12) 0.1605(12) 0.3605(10) 0.0799(7) Uani 0.149(4) 1 d . . P A 2
F3A F 0.3622(19) 0.1529(15) 0.2993(9) 0.1081(11) Uani 0.149(4) 1 d . . P A 2
F4 F 0.36152(15) 0.49013(11) 0.44520(15) 0.0878(6) Uani 1 1 d . . . . .
F5 F 0.24286(17) 0.41000(13) 0.36293(10) 0.0890(6) Uani 1 1 d . . . . .
F6 F 0.23565(12) 0.43810(10) 0.48755(10) 0.0640(4) Uani 1 1 d . . . . .
F7 F 0.53960(18) 0.60003(10) 0.81921(12) 0.0883(6) Uani 1 1 d . . . . .
F8 F 0.64933(14) 0.53275(15) 0.7981(2) 0.1249(10) Uani 1 1 d . . . . .
F9 F 0.53541(17) 0.55385(11) 0.69892(11) 0.0887(6) Uani 1 1 d . . . . .
F10 F 0.3939(3) 0.2752(2) 0.98881(18) 0.1126(13) Uani 0.864(3) 1 d . . P B 1
F11 F 0.27315(16) 0.3251(2) 0.92617(13) 0.1056(10) Uani 0.864(3) 1 d . . P B 1
F12 F 0.3871(2) 0.41150(14) 0.99973(12) 0.0851(8) Uani 0.864(3) 1 d . . P B 1
F10A F 0.338(2) 0.2771(16) 0.9590(13) 0.1126(13) Uani 0.136(3) 1 d . . P B 2
F11A F 0.3190(12) 0.3857(16) 0.9612(10) 0.1056(10) Uani 0.136(3) 1 d . . P B 2
F12A F 0.4573(13) 0.3634(9) 1.0191(8) 0.0851(8) Uani 0.136(3) 1 d . . P B 2
F13 F 0.01262(18) 0.2183(2) 0.64381(16) 0.0676(7) Uani 0.831(4) 1 d . . P C 1
F14 F -0.02159(17) 0.10244(15) 0.7080(3) 0.1047(13) Uani 0.831(4) 1 d . . P C 1
F15 F 0.07623(15) 0.21117(19) 0.77020(11) 0.0720(8) Uani 0.831(4) 1 d . . P C 1
F13A F -0.0378(8) 0.1129(8) 0.6464(7) 0.0676(7) Uani 0.169(4) 1 d . . P C 2
F14A F 0.0425(9) 0.1546(9) 0.7632(13) 0.1047(13) Uani 0.169(4) 1 d . . P C 2
F15A F 0.0416(11) 0.2373(13) 0.6639(9) 0.0720(8) Uani 0.169(4) 1 d . . P C 2
F16 F 0.25862(12) -0.10261(9) 0.57036(12) 0.0720(5) Uani 1 1 d . . . . .
F17 F 0.11378(19) -0.09021(15) 0.51533(18) 0.1301(11) Uani 1 1 d . . . . .
F18 F 0.14799(16) -0.13687(10) 0.63516(18) 0.1030(8) Uani 1 1 d . . . . .
F19 F 0.78437(19) 0.0910(2) 0.6566(3) 0.1203(14) Uani 0.860(6) 1 d . . P D 1
F20 F 0.82410(15) 0.2098(2) 0.72807(18) 0.0740(7) Uani 0.860(6) 1 d . . P D 1
F21 F 0.74353(18) 0.2122(3) 0.60954(18) 0.1001(13) Uani 0.860(6) 1 d . . P D 1
F19A F 0.8085(13) 0.1181(14) 0.708(2) 0.1203(14) Uani 0.140(6) 1 d . . P D 2
F20A F 0.8128(11) 0.2392(13) 0.7553(11) 0.0740(7) Uani 0.140(6) 1 d . . P D 2
F21A F 0.7266(13) 0.1561(19) 0.6034(13) 0.1001(13) Uani 0.140(6) 1 d . . P D 2
F22 F 0.63607(14) -0.05368(13) 0.86795(13) 0.0873(6) Uani 1 1 d . . . . .
F23 F 0.48370(13) -0.06795(13) 0.83160(14) 0.0902(7) Uani 1 1 d . . . . .
F24 F 0.5625(2) 0.02539(14) 0.92692(12) 0.1144(9) Uani 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N3 Co1 C1 171.81(8) . . ?
N3 Co1 N1 81.03(6) . . ?
C1 Co1 N1 97.83(7) . . ?
N3 Co1 N2 81.46(6) . . ?
C1 Co1 N2 99.30(7) . . ?
N1 Co1 N2 162.44(6) . . ?
C6 N1 C15 120.28(14) . . ?
C6 N1 Co1 116.70(12) . . ?
C15 N1 Co1 122.99(11) . . ?
C12 N2 C27 120.10(15) . . ?
C12 N2 Co1 115.81(12) . . ?
C27 N2 Co1 124.08(11) . . ?
C11 N3 C7 121.04(14) . . ?
C11 N3 Co1 119.33(12) . . ?
C7 N3 Co1 119.60(11) . . ?
C1 N4 C2 178.7(2) . . ?
N4 C1 Co1 176.55(18) . . ?
N4 C2 C5 107.3(2) . . ?
N4 C2 C3 107.7(2) . . ?
C5 C2 C3 114.1(4) . . ?
N4 C2 C4 106.1(2) . . ?
C5 C2 C4 111.5(4) . . ?
C3 C2 C4 109.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 112.70(15) . . ?
N1 C6 C13 125.58(16) . . ?
C7 C6 C13 121.72(15) . . ?
N3 C7 C8 120.51(16) . . ?
N3 C7 C6 109.92(14) . . ?
C8 C7 C6 129.56(16) . . ?
C9 C8 C7 118.53(16) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 120.53(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.84(16) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N3 C11 C10 120.53(16) . . ?
N3 C11 C12 110.13(14) . . ?
C10 C11 C12 129.33(16) . . ?
N2 C12 C11 113.27(15) . . ?
N2 C12 C14 126.23(17) . . ?
C11 C12 C14 120.47(16) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 123.22(17) . . ?
C20 C15 N1 117.28(16) . . ?
C16 C15 N1 119.39(16) . . ?
C17 C16 C15 116.61(19) . . ?
C17 C16 C21 121.00(18) . . ?
C15 C16 C21 122.34(16) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.79(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 117.53(19) . . ?
C15 C20 C24 120.50(17) . . ?
C19 C20 C24 121.96(19) . . ?
C22 C21 C16 111.11(18) . . ?
C22 C21 C23 110.4(2) . . ?
C16 C21 C23 113.1(2) . . ?
C22 C21 H21 107.3 . . ?
C16 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 113.6(2) . . ?
C20 C24 C26 110.99(19) . . ?
C25 C24 C26 110.4(2) . . ?
C20 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 122.66(17) . . ?
C28 C27 N2 120.25(17) . . ?
C32 C27 N2 117.01(17) . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C33 122.66(17) . . ?
C29 C28 C33 119.6(2) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.0(2) . . ?
C31 C32 C36 121.15(19) . . ?
C27 C32 C36 121.81(17) . . ?
C28 C33 C35 113.26(19) . . ?
C28 C33 C34 109.8(2) . . ?
C35 C33 C34 110.6(2) . . ?
C28 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 110.94(18) . . ?
C32 C36 C37 112.6(2) . . ?
C38 C36 C37 110.3(2) . . ?
C32 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C109 B101 C125 104.59(13) . . ?
C109 B101 C117 112.36(14) . . ?
C125 B101 C117 110.76(14) . . ?
C109 B101 C101 112.93(14) . . ?
C125 B101 C101 113.07(14) . . ?
C117 B101 C101 103.35(13) . . ?
C106 C101 C102 115.79(17) . . ?
C106 C101 B101 122.14(15) . . ?
C102 C101 B101 121.60(16) . . ?
C103 C102 C101 121.91(18) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C104 C103 C102 121.13(18) . . ?
C104 C103 C107 119.7(2) . . ?
C102 C103 C107 119.1(2) . . ?
C103 C104 C105 118.26(18) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C104 C105 C106 120.56(19) . . ?
C104 C105 C108 119.56(19) . . ?
C106 C105 C108 119.88(18) . . ?
C101 C106 C105 122.34(17) . . ?
C101 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
F2A C107 F3A 109.1(11) . . ?
F2A C107 F1A 98.6(11) . . ?
F3A C107 F1A 103.1(13) . . ?
F1 C107 F2 107.0(3) . . ?
F1 C107 F3 109.0(3) . . ?
F2 C107 F3 102.2(2) . . ?
F2A C107 C103 118.7(8) . . ?
F3A C107 C103 112.8(7) . . ?
F1 C107 C103 112.2(2) . . ?
F1A C107 C103 112.6(7) . . ?
F2 C107 C103 113.3(2) . . ?
F3 C107 C103 112.5(2) . . ?
F4 C108 F6 106.4(2) . . ?
F4 C108 F5 106.0(2) . . ?
F6 C108 F5 105.2(2) . . ?
F4 C108 C105 113.2(2) . . ?
F6 C108 C105 113.21(18) . . ?
F5 C108 C105 112.2(2) . . ?
C110 C109 C114 115.90(16) . . ?
C110 C109 B101 122.76(15) . . ?
C114 C109 B101 121.18(15) . . ?
C111 C110 C109 121.95(17) . . ?
C111 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
C112 C111 C110 120.90(18) . . ?
C112 C111 C115 120.09(18) . . ?
C110 C111 C115 119.01(19) . . ?
C113 C112 C111 118.04(17) . . ?
C113 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
C112 C113 C114 120.92(18) . . ?
C112 C113 C116 120.64(18) . . ?
C114 C113 C116 118.35(18) . . ?
C113 C114 C109 122.21(17) . . ?
C113 C114 H114 118.9 . . ?
C109 C114 H114 118.9 . . ?
F8 C115 F9 107.6(3) . . ?
F8 C115 F7 106.8(2) . . ?
F9 C115 F7 103.7(2) . . ?
F8 C115 C111 112.6(2) . . ?
F9 C115 C111 112.56(18) . . ?
F7 C115 C111 113.0(2) . . ?
F10A C116 F11A 104.1(15) . . ?
F10 C116 F12 110.6(2) . . ?
F10 C116 F11 103.4(3) . . ?
F12 C116 F11 102.0(2) . . ?
F10A C116 F12A 104.1(15) . . ?
F11A C116 F12A 105.4(11) . . ?
F10A C116 C113 118.9(10) . . ?
F11A C116 C113 118.9(9) . . ?
F10 C116 C113 114.3(2) . . ?
F12 C116 C113 114.8(2) . . ?
F11 C116 C113 110.47(19) . . ?
F12A C116 C113 103.8(5) . . ?
C118 C117 C122 116.00(15) . . ?
C118 C117 B101 123.32(15) . . ?
C122 C117 B101 120.29(15) . . ?
C119 C118 C117 122.02(17) . . ?
C119 C118 H118 119.0 . . ?
C117 C118 H118 119.0 . . ?
C120 C119 C118 121.03(17) . . ?
C120 C119 C123 120.15(18) . . ?
C118 C119 C123 118.82(18) . . ?
C119 C120 C121 117.95(17) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C122 C121 C120 120.93(17) . . ?
C122 C121 C124 120.68(18) . . ?
C120 C121 C124 118.37(18) . . ?
C121 C122 C117 122.04(16) . . ?
C121 C122 H122 119.0 . . ?
C117 C122 H122 119.0 . . ?
F14A C123 F15A 120.2(9) . . ?
F13 C123 F14 109.4(2) . . ?
F13 C123 F15 103.6(2) . . ?
F14 C123 F15 102.7(3) . . ?
F14A C123 F13A 104.9(8) . . ?
F15A C123 F13A 98.4(8) . . ?
F14A C123 C119 114.3(6) . . ?
F15A C123 C119 110.6(6) . . ?
F13 C123 C119 114.4(2) . . ?
F14 C123 C119 113.2(2) . . ?
F15 C123 C119 112.44(19) . . ?
F13A C123 C119 106.0(4) . . ?
F16 C124 F17 107.3(3) . . ?
F16 C124 F18 105.8(2) . . ?
F17 C124 F18 105.5(2) . . ?
F16 C124 C121 114.34(18) . . ?
F17 C124 C121 112.2(2) . . ?
F18 C124 C121 111.1(2) . . ?
C126 C125 C130 116.29(17) . . ?
C126 C125 B101 121.90(16) . . ?
C130 C125 B101 121.62(17) . . ?
C125 C126 C127 122.07(19) . . ?
C125 C126 H126 119.0 . . ?
C127 C126 H126 119.0 . . ?
C128 C127 C126 120.5(2) . . ?
C128 C127 C131 120.53(19) . . ?
C126 C127 C131 119.0(2) . . ?
C129 C128 C127 118.68(18) . . ?
C129 C128 H128 120.7 . . ?
C127 C128 H128 120.7 . . ?
C128 C129 C130 120.9(2) . . ?
C128 C129 C132 119.3(2) . . ?
C130 C129 C132 119.8(2) . . ?
C129 C130 C125 121.6(2) . . ?
C129 C130 H130 119.2 . . ?
C125 C130 H130 119.2 . . ?
F24 C131 F23 107.5(3) . . ?
F24 C131 F22 105.6(2) . . ?
F23 C131 F22 105.7(2) . . ?
F24 C131 C127 112.1(2) . . ?
F23 C131 C127 112.57(19) . . ?
F22 C131 C127 112.9(2) . . ?
F21A C132 F19A 116.7(15) . . ?
F20 C132 F21 102.3(3) . . ?
F20 C132 F19 105.1(2) . . ?
F21 C132 F19 107.8(3) . . ?
F21A C132 C129 105.7(9) . . ?
F19A C132 C129 108.4(10) . . ?
F20 C132 C129 114.4(3) . . ?
F21 C132 C129 114.8(2) . . ?
F19 C132 C129 111.5(3) . . ?
F21A C132 F20A 141.5(15) . . ?
F19A C132 F20A 84.5(13) . . ?
C129 C132 F20A 96.1(6) . . ?
C116 F10A F11A 38.9(8) . . ?
C116 F11A F10A 37.0(12) . . ?
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 N3 1.8186(14) . ?
Co1 C1 1.8755(19) . ?
Co1 N1 1.9072(14) . ?
Co1 N2 1.9198(15) . ?
N1 C6 1.312(2) . ?
N1 C15 1.442(2) . ?
N2 C12 1.309(2) . ?
N2 C27 1.449(2) . ?
N3 C11 1.353(2) . ?
N3 C7 1.357(2) . ?
N4 C1 1.154(3) . ?
N4 C2 1.463(2) . ?
C2 C5 1.480(4) . ?
C2 C3 1.483(5) . ?
C2 C4 1.525(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.451(2) . ?
C6 C13 1.494(2) . ?
C7 C8 1.390(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(2) . ?
C12 C14 1.491(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.395(3) . ?
C15 C16 1.401(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.522(3) . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.523(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.525(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(3) . ?
C24 C26 1.533(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.396(3) . ?
C27 C32 1.408(3) . ?
C28 C29 1.398(3) . ?
C28 C33 1.521(3) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.511(3) . ?
C33 C35 1.527(3) . ?
C33 C34 1.528(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.524(3) . ?
C36 C37 1.524(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B101 C109 1.632(2) . ?
B101 C125 1.634(2) . ?
B101 C117 1.641(2) . ?
B101 C101 1.643(3) . ?
C101 C106 1.397(3) . ?
C101 C102 1.403(2) . ?
C102 C103 1.394(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.379(3) . ?
C103 C107 1.498(3) . ?
C104 C105 1.385(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.397(3) . ?
C105 C108 1.487(3) . ?
C106 H106 0.9500 . ?
C107 F2A 1.117(15) . ?
C107 F3A 1.271(19) . ?
C107 F1 1.299(4) . ?
C107 F1A 1.33(3) . ?
C107 F2 1.335(4) . ?
C107 F3 1.344(4) . ?
C108 F4 1.320(3) . ?
C108 F6 1.337(3) . ?
C108 F5 1.345(3) . ?
C109 C110 1.397(3) . ?
C109 C114 1.399(3) . ?
C110 C111 1.396(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.385(3) . ?
C111 C115 1.500(3) . ?
C112 C113 1.383(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(3) . ?
C113 C116 1.489(3) . ?
C114 H114 0.9500 . ?
C115 F8 1.301(4) . ?
C115 F9 1.326(3) . ?
C115 F7 1.332(3) . ?
C116 F10A 1.09(2) . ?
C116 F11A 1.14(2) . ?
C116 F10 1.300(4) . ?
C116 F12 1.309(3) . ?
C116 F11 1.361(3) . ?
C116 F12A 1.483(17) . ?
C117 C118 1.397(2) . ?
C117 C122 1.405(2) . ?
C118 C119 1.395(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.381(3) . ?
C119 C123 1.491(3) . ?
C120 C121 1.394(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.385(3) . ?
C121 C124 1.491(3) . ?
C122 H122 0.9500 . ?
C123 F14A 1.146(18) . ?
C123 F15A 1.28(2) . ?
C123 F13 1.311(3) . ?
C123 F14 1.325(3) . ?
C123 F15 1.366(3) . ?
C123 F13A 1.435(12) . ?
C124 F16 1.315(3) . ?
C124 F17 1.318(3) . ?
C124 F18 1.333(3) . ?
C125 C126 1.396(3) . ?
C125 C130 1.400(3) . ?
C126 C127 1.397(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.381(3) . ?
C127 C131 1.498(3) . ?
C128 C129 1.379(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.396(3) . ?
C129 C132 1.500(3) . ?
C130 H130 0.9500 . ?
C131 F24 1.307(3) . ?
C131 F23 1.316(3) . ?
C131 F22 1.332(3) . ?
C132 F21A 1.17(2) . ?
C132 F19A 1.21(2) . ?
C132 F20 1.297(4) . ?
C132 F21 1.337(4) . ?
C132 F19 1.351(4) . ?
C132 F20A 1.726(19) . ?
F10A F11A 1.75(3) . ?
