#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:10:09 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/78/4087876.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_4087876
loop_
_publ_author_name
'Ge, Fang'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Mück-Lichtenfeld, Christian'
'Erker, Gerhard'
_publ_section_title
;
 Trisubstituted Boroles by 1,1-Carboboration
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4205
_journal_paper_doi               10.1021/acs.organomet.5b00668
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C71 H47 B4 F30 N2'
_chemical_formula_weight         1541.34
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 107.4880(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9545(3)
_cell_length_b                   23.6500(5)
_cell_length_c                   20.8837(4)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2342
_cell_measurement_theta_min      2.9005
_cell_volume                     6573.6(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87798
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         12025
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0415
_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)+(0.0467P)²+5.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                9511
_reflns_number_total             12025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00668_si_002.cif
_cod_data_source_block           erk7730
_cod_database_code               4087876
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.42930(16) 0.63107(10) 0.63692(11) 0.0137(4) Uani d . . . 1.0 . .
C C1 0.47993(15) 0.67676(8) 0.68991(10) 0.0148(4) Uani d . . . 1.0 . .
H H1 0.4841 0.7158 0.6804 0.018 Uiso calc U . R 1.0 . .
N N1 0.38161(13) 0.63653(7) 0.56831(8) 0.0154(3) Uani d . . . 1.0 . .
B B2 0.60950(17) 0.55588(10) 0.75952(11) 0.0142(5) Uani d . . . 1.0 . .
C C2 0.51703(14) 0.65308(8) 0.75122(10) 0.0129(4) Uani d . . . 1.0 . .
N N2 0.26829(12) 0.63223(7) 0.77603(8) 0.0160(4) Uani d . . . 1.0 . .
B B3 0.33558(17) 0.59843(9) 0.75715(11) 0.0145(4) Uani d . . . 1.0 . .
C C3 0.50712(14) 0.58801(8) 0.75221(9) 0.0132(4) Uani d . . . 1.0 . .
B B4 0.26470(17) 0.45620(10) 0.69671(11) 0.0157(5) Uani d . . . 1.0 . .
C C4 0.44314(14) 0.57140(8) 0.80025(9) 0.0131(4) Uani d . . . 1.0 . .
H H4 0.4702 0.5841 0.848 0.016 Uiso calc U . R 1.0 . .
C C5 0.40127(14) 0.51211(8) 0.78951(9) 0.0129(4) Uani d . . . 1.0 . .
C C6 0.33382(14) 0.50603(8) 0.72660(9) 0.0135(4) Uani d . . . 1.0 . .
C C7 0.33115(14) 0.56240(8) 0.69087(9) 0.0135(4) Uani d . . . 1.0 . .
H H7 0.2707 0.569 0.6513 0.016 Uiso calc U . R 1.0 . .
C C8 0.43484(14) 0.57430(8) 0.67900(9) 0.0125(4) Uani d . . . 1.0 . .
H H8 0.459 0.5414 0.658 0.015 Uiso calc U . R 1.0 . .
C C11 0.37944(16) 0.68967(9) 0.53003(10) 0.0192(4) Uani d . . . 1.0 . .
H H11 0.3424 0.6808 0.4822 0.023 Uiso calc U . R 1.0 . .
C C12 0.32066(17) 0.73612(10) 0.55129(11) 0.0258(5) Uani d . . . 1.0 . .
H H12A 0.252 0.7231 0.5457 0.039 Uiso calc U . R 1.0 . .
H H12B 0.3187 0.7697 0.5234 0.039 Uiso calc U . R 1.0 . .
H H12C 0.3533 0.7457 0.5985 0.039 Uiso calc U . R 1.0 . .
C C13 0.48477(17) 0.70771(9) 0.53126(11) 0.0236(5) Uani d . . . 1.0 . .
H H13A 0.5236 0.718 0.5772 0.035 Uiso calc U . R 1.0 . .
H H13B 0.4804 0.7403 0.5016 0.035 Uiso calc U . R 1.0 . .
H H13C 0.5181 0.6764 0.5158 0.035 Uiso calc U . R 1.0 . .
C C14 0.33664(17) 0.58696(9) 0.52708(10) 0.0213(5) Uani d . . . 1.0 . .
H H14 0.3425 0.5545 0.5587 0.026 Uiso calc U . R 1.0 . .
C C15 0.22446(19) 0.59562(11) 0.49196(13) 0.0373(6) Uani d . . . 1.0 . .
H H15A 0.1908 0.606 0.5252 0.056 Uiso calc U . R 1.0 . .
H H15B 0.1953 0.5605 0.4695 0.056 Uiso calc U . R 1.0 . .
H H15C 0.2154 0.6259 0.4587 0.056 Uiso calc U . R 1.0 . .
C C16 0.3942(2) 0.57053(11) 0.47846(12) 0.0354(6) Uani d . . . 1.0 . .
H H16A 0.3915 0.6017 0.447 0.053 Uiso calc U . R 1.0 . .
H H16B 0.3637 0.5367 0.4534 0.053 Uiso calc U . R 1.0 . .
H H16C 0.4643 0.5626 0.5036 0.053 Uiso calc U . R 1.0 . .
C C21 0.16709(15) 0.64572(9) 0.72979(11) 0.0199(4) Uani d . . . 1.0 . .
H H21 0.1324 0.6698 0.7554 0.024 Uiso calc U . R 1.0 . .
C C22 0.17391(18) 0.68043(10) 0.66984(11) 0.0278(5) Uani d . . . 1.0 . .
H H22A 0.2121 0.7151 0.6858 0.042 Uiso calc U . R 1.0 . .
H H22B 0.1061 0.6903 0.6417 0.042 Uiso calc U . R 1.0 . .
H H22C 0.2079 0.6582 0.6435 0.042 Uiso calc U . R 1.0 . .
C C23 0.10370(16) 0.59230(10) 0.70881(12) 0.0259(5) Uani d . . . 1.0 . .
H H23A 0.1365 0.5669 0.6847 0.039 Uiso calc U . R 1.0 . .
H H23B 0.0369 0.6026 0.6794 0.039 Uiso calc U . R 1.0 . .
H H23C 0.097 0.5731 0.7488 0.039 Uiso calc U . R 1.0 . .
C C24 0.29173(16) 0.65628(9) 0.84470(10) 0.0204(5) Uani d . . . 1.0 . .
H H24 0.3619 0.6445 0.8696 0.024 Uiso calc U . R 1.0 . .
C C25 0.29027(18) 0.72085(10) 0.84370(12) 0.0281(5) Uani d . . . 1.0 . .
H H25A 0.3353 0.7347 0.8191 0.042 Uiso calc U . R 1.0 . .
H H25B 0.3129 0.7352 0.8899 0.042 Uiso calc U . R 1.0 . .
H H25C 0.2218 0.7341 0.8216 0.042 Uiso calc U . R 1.0 . .
C C26 0.22342(17) 0.63224(10) 0.88305(11) 0.0266(5) Uani d . . . 1.0 . .
H H26A 0.1546 0.6458 0.8626 0.04 Uiso calc U . R 1.0 . .
H H26B 0.2474 0.6446 0.93 0.04 Uiso calc U . R 1.0 . .
H H26C 0.2244 0.5908 0.8812 0.04 Uiso calc U . R 1.0 . .
C C31 0.56283(14) 0.68593(8) 0.81376(10) 0.0140(4) Uani d . . . 1.0 . .
C C32 0.54205(15) 0.74320(9) 0.82024(10) 0.0162(4) Uani d . . . 1.0 . .
F F32 0.47735(9) 0.77156(5) 0.76969(6) 0.0230(3) Uani d . . . 1.0 . .
C C33 0.58341(16) 0.77394(9) 0.87827(11) 0.0201(4) Uani d . . . 1.0 . .
F F33 0.55983(10) 0.82855(5) 0.88091(7) 0.0289(3) Uani d . . . 1.0 . .
C C34 0.64892(16) 0.74850(10) 0.93336(10) 0.0221(5) Uani d . . . 1.0 . .
F F34 0.68929(10) 0.77821(6) 0.98966(6) 0.0329(3) Uani d . . . 1.0 . .
C C35 0.67189(16) 0.69224(10) 0.93021(10) 0.0207(5) Uani d . . . 1.0 . .
F F35 0.73398(10) 0.66623(6) 0.98347(6) 0.0300(3) Uani d . . . 1.0 . .
C C36 0.62936(15) 0.66249(8) 0.87168(10) 0.0164(4) Uani d . . . 1.0 . .
F F36 0.65613(9) 0.60767(5) 0.87270(6) 0.0203(3) Uani d . . . 1.0 . .
C C41 0.63059(14) 0.49097(8) 0.77817(10) 0.0147(4) Uani d . . . 1.0 . .
C C42 0.65513(15) 0.46706(9) 0.84166(10) 0.0163(4) Uani d . . . 1.0 . .
F F42 0.65215(9) 0.49870(5) 0.89477(6) 0.0209(3) Uani d . . . 1.0 . .
C C43 0.68322(15) 0.41124(9) 0.85425(10) 0.0187(4) Uani d . . . 1.0 . .
F F43 0.70625(10) 0.39016(5) 0.91693(6) 0.0261(3) Uani d . . . 1.0 . .
C C44 0.68616(15) 0.37634(9) 0.80198(11) 0.0196(4) Uani d . . . 1.0 . .
F F44 0.71127(10) 0.32189(5) 0.81363(7) 0.0267(3) Uani d . . . 1.0 . .
C C45 0.66255(16) 0.39804(9) 0.73772(10) 0.0188(4) Uani d . . . 1.0 . .
F F45 0.66501(10) 0.36439(5) 0.68653(6) 0.0265(3) Uani d . . . 1.0 . .
C C46 0.63712(15) 0.45420(9) 0.72761(10) 0.0170(4) Uani d . . . 1.0 . .
F F46 0.61702(9) 0.47502(5) 0.66468(6) 0.0223(3) Uani d . . . 1.0 . .
C C51 0.69956(15) 0.58650(8) 0.74118(10) 0.0156(4) Uani d . . . 1.0 . .
C C52 0.69174(15) 0.61251(9) 0.68019(10) 0.0165(4) Uani d . . . 1.0 . .
F F52 0.60707(9) 0.60644(5) 0.62899(6) 0.0205(3) Uani d . . . 1.0 . .
C C53 0.76809(16) 0.64378(9) 0.66818(11) 0.0192(4) Uani d . . . 1.0 . .
F F53 0.75516(9) 0.66889(5) 0.60867(6) 0.0263(3) Uani d . . . 1.0 . .
C C54 0.85761(16) 0.64946(9) 0.71812(12) 0.0217(5) Uani d . . . 1.0 . .
F F54 0.93109(9) 0.68164(6) 0.70796(7) 0.0311(3) Uani d . . . 1.0 . .
C C55 0.87171(16) 0.62225(10) 0.77842(11) 0.0237(5) Uani d . . . 1.0 . .
F F55 0.96010(9) 0.62610(6) 0.82665(7) 0.0361(3) Uani d . . . 1.0 . .
C C56 0.79426(16) 0.59086(9) 0.78860(10) 0.0197(4) Uani d . . . 1.0 . .
F F56 0.81218(9) 0.56420(6) 0.84796(6) 0.0271(3) Uani d . . . 1.0 . .
C C61 0.42224(14) 0.46797(8) 0.84217(9) 0.0137(4) Uani d . . . 1.0 . .
C C62 0.41242(15) 0.47874(8) 0.90545(10) 0.0149(4) Uani d . . . 1.0 . .
F F62 0.38409(9) 0.53039(5) 0.91961(6) 0.0205(3) Uani d . . . 1.0 . .
C C63 0.42651(16) 0.43755(9) 0.95415(10) 0.0187(4) Uani d . . . 1.0 . .
F F63 0.41237(10) 0.44942(5) 1.01334(6) 0.0251(3) Uani d . . . 1.0 . .
C C64 0.45375(16) 0.38405(9) 0.94146(10) 0.0195(4) Uani d . . . 1.0 . .
F F64 0.46985(11) 0.34416(6) 0.98922(6) 0.0309(3) Uani d . . . 1.0 . .
C C65 0.46369(16) 0.37121(9) 0.87946(11) 0.0185(4) Uani d . . . 1.0 . .
F F65 0.48850(10) 0.31872(5) 0.86577(6) 0.0277(3) Uani d . . . 1.0 . .
C C66 0.44714(15) 0.41268(9) 0.83085(9) 0.0146(4) Uani d . . . 1.0 . .
F F66 0.45509(9) 0.39755(5) 0.77038(5) 0.0176(2) Uani d . . . 1.0 . .
C C71 0.22907(15) 0.41187(9) 0.74118(10) 0.0166(4) Uani d . . . 1.0 . .
C C72 0.20080(15) 0.42570(9) 0.79782(10) 0.0172(4) Uani d . . . 1.0 . .
F F72 0.19276(9) 0.48032(5) 0.81340(6) 0.0220(3) Uani d . . . 1.0 . .
C C73 0.18240(16) 0.38600(10) 0.84057(10) 0.0210(5) Uani d . . . 1.0 . .
F F73 0.16005(10) 0.40148(6) 0.89625(6) 0.0291(3) Uani d . . . 1.0 . .
C C74 0.18969(18) 0.32927(10) 0.82716(12) 0.0275(5) Uani d . . . 1.0 . .
F F74 0.17174(13) 0.29025(6) 0.86831(7) 0.0431(4) Uani d . . . 1.0 . .
C C75 0.21610(19) 0.31337(9) 0.77148(12) 0.0285(5) Uani d . . . 1.0 . .
F F75 0.22567(14) 0.25835(6) 0.75856(8) 0.0480(4) Uani d . . . 1.0 . .
C C76 0.23471(17) 0.35425(9) 0.72984(11) 0.0220(5) Uani d . . . 1.0 . .
F F76 0.26477(11) 0.33628(5) 0.67747(7) 0.0305(3) Uani d . . . 1.0 . .
C C81 0.22657(15) 0.44876(8) 0.61786(10) 0.0160(4) Uani d . . . 1.0 . .
C C82 0.12568(15) 0.44673(9) 0.58116(10) 0.0191(4) Uani d . . . 1.0 . .
F F82 0.05565(9) 0.45178(6) 0.61356(6) 0.0299(3) Uani d . . . 1.0 . .
C C83 0.09251(16) 0.44079(10) 0.51232(11) 0.0235(5) Uani d . . . 1.0 . .
F F83 -0.00617(10) 0.43996(7) 0.47899(7) 0.0350(3) Uani d . . . 1.0 . .
C C84 0.16156(17) 0.43557(9) 0.47772(10) 0.0222(5) Uani d . . . 1.0 . .
F F84 0.13053(10) 0.43075(6) 0.41064(6) 0.0337(3) Uani d . . . 1.0 . .
C C85 0.26285(16) 0.43617(9) 0.51198(11) 0.0199(4) Uani d . . . 1.0 . .
F F85 0.32991(10) 0.43051(6) 0.47804(6) 0.0290(3) Uani d . . . 1.0 . .
C C86 0.29334(15) 0.44351(8) 0.58043(10) 0.0164(4) Uani d . . . 1.0 . .
F F86 0.39289(9) 0.44467(5) 0.61178(6) 0.0215(3) Uani d . . . 1.0 . .
C C91 1.0580(3) 0.71572(15) 0.9802(2) 0.0673(10) Uani d . . . 1.0 . .
H H91 1.1097 0.6881 0.9887 0.081 Uiso calc U . R 1.0 . .
C C92 1.0399(3) 0.75025(17) 0.92502(19) 0.0675(10) Uani d . . . 1.0 . .
H H92 1.0788 0.7467 0.8949 0.081 Uiso calc U . R 1.0 . .
C C93 0.9657(3) 0.78961(18) 0.91381(19) 0.0723(11) Uani d . . . 1.0 . .
H H93 0.9536 0.8138 0.8759 0.087 Uiso calc U . R 1.0 . .
C C94 0.9078(2) 0.79506(13) 0.95639(16) 0.0481(7) Uani d . . . 1.0 . .
H H94 0.8554 0.8223 0.9475 0.058 Uiso calc U . R 1.0 . .
C C95 0.9262(2) 0.76097(14) 1.01161(15) 0.0506(8) Uani d . . . 1.0 . .
H H95 0.8874 0.7648 1.0418 0.061 Uiso calc U . R 1.0 . .
C C96 1.0006(3) 0.72146(18) 1.0232(2) 0.0758(12) Uani d . . . 1.0 . .
H H96 1.013 0.6976 1.0614 0.091 Uiso calc U . R 1.0 . .
C C101 0.9242(3) 0.4624(2) 0.7473(2) 0.0809(13) Uani d U . . 1.0 . .
H H101 0.9251 0.5007 0.7338 0.097 Uiso calc U . R 1.0 . .
C C102 0.9137(3) 0.4209(2) 0.70261(19) 0.0805(14) Uani d U . . 1.0 . .
H H102 0.9064 0.4301 0.6571 0.097 Uiso calc U . R 1.0 . .
C C103 0.9132(3) 0.3647(2) 0.7211(2) 0.0808(14) Uani d U . . 1.0 . .
H H103 0.9066 0.3355 0.6888 0.097 Uiso calc U . R 1.0 . .
C C104 0.9226(2) 0.35158(16) 0.7881(2) 0.0613(9) Uani d U . . 1.0 . .
H H104 0.9227 0.3135 0.8027 0.074 Uiso calc U . R 1.0 . .
C C105 0.9317(2) 0.39560(15) 0.83167(14) 0.0471(8) Uani d U . . 1.0 . .
H H105 0.937 0.388 0.8773 0.057 Uiso calc U . R 1.0 . .
C C106 0.9334(2) 0.44973(16) 0.8116(2) 0.0591(9) Uani d U . . 1.0 . .
H H106 0.9413 0.4794 0.8435 0.071 Uiso calc U . R 1.0 . .
C C111 0.9649(11) 0.5557(3) -0.0125(4) 0.042(2) Uani d U P D 0.662(18) A 1
H H111 0.9403 0.5933 -0.0208 0.051 Uiso calc U P R 0.662(18) A 1
C C112 0.9047(6) 0.5127(7) -0.0008(5) 0.047(2) Uani d U P D 0.662(18) A 1
H H112 0.8379 0.5214 -0.0015 0.056 Uiso calc U P R 0.662(18) A 1
C C113 0.9384(10) 0.4575(5) 0.0118(4) 0.048(2) Uani d U P D 0.662(18) A 1
H H113 0.8955 0.429 0.0199 0.057 Uiso calc U P R 0.662(18) A 1
C C121 1.019(2) 0.5517(6) -0.0185(9) 0.045(4) Uani d U P D 0.338(18) A 2
H H121 1.0302 0.5888 -0.0323 0.054 Uiso calc U P R 0.338(18) A 2
C C122 0.9284(18) 0.5405(10) -0.0084(6) 0.039(4) Uani d U P D 0.338(18) A 2
H H122 0.8808 0.5702 -0.0142 0.047 Uiso calc U P R 0.338(18) A 2
C C123 0.9033(14) 0.4875(13) 0.0099(8) 0.048(4) Uani d U P D 0.338(18) A 2
H H123 0.8401 0.4789 0.016 0.058 Uiso calc U P R 0.338(18) A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 B1 C1 . . 129.91(19)
N1 B1 C8 . . 125.07(18)
C1 B1 C8 . . 104.86(16)
C2 C1 B1 . . 110.43(17)
C2 C1 H1 . . 124.8
B1 C1 H1 . . 124.8
B1 N1 C14 . . 120.90(17)
B1 N1 C11 . . 123.96(17)
C14 N1 C11 . . 114.92(16)
C3 B2 C41 . . 125.59(18)
C3 B2 C51 . . 120.81(18)
C41 B2 C51 . . 113.36(17)
C1 C2 C31 . . 123.83(18)
C1 C2 C3 . . 114.54(17)
C31 C2 C3 . . 121.63(16)
B3 N2 C24 . . 121.82(17)
B3 N2 C21 . . 122.32(17)
C24 N2 C21 . . 115.84(16)
N2 B3 C7 . . 134.37(19)
N2 B3 C4 . . 131.51(19)
C7 B3 C4 . . 93.34(15)
C2 C3 C4 . . 109.03(15)
C2 C3 B2 . . 113.39(16)
C4 C3 B2 . . 119.00(16)
C2 C3 C8 . . 102.91(15)
C4 C3 C8 . . 104.09(15)
B2 C3 C8 . . 106.71(15)
C6 B4 C71 . . 122.88(18)
C6 B4 C81 . . 118.92(18)
C71 B4 C81 . . 118.20(18)
C5 C4 C3 . . 113.83(15)
C5 C4 B3 . . 91.79(15)
C3 C4 B3 . . 98.86(15)
C5 C4 H4 . . 116.2
C3 C4 H4 . . 116.2
B3 C4 H4 . . 116.2
C6 C5 C61 . . 124.19(18)
C6 C5 C4 . . 111.25(17)
C61 C5 C4 . . 124.29(17)
C5 C6 C7 . . 106.60(17)
C5 C6 B4 . . 129.51(18)
C7 C6 B4 . . 123.65(17)
C6 C7 C8 . . 110.33(16)
C6 C7 B3 . . 93.04(14)
C8 C7 B3 . . 104.02(15)
C6 C7 H7 . . 115.6
C8 C7 H7 . . 115.6
B3 C7 H7 . . 115.6
C7 C8 C3 . . 103.52(14)
C7 C8 B1 . . 110.17(16)
C3 C8 B1 . . 105.65(15)
C7 C8 H8 . . 112.3
C3 C8 H8 . . 112.3
B1 C8 H8 . . 112.3
N1 C11 C12 . . 112.41(17)
N1 C11 C13 . . 111.37(17)
C12 C11 C13 . . 113.37(18)
N1 C11 H11 . . 106.4
C12 C11 H11 . . 106.4
C13 C11 H11 . . 106.4
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C11 C13 H13A . . 109.5
C11 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C11 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
N1 C14 C16 . . 111.99(18)
N1 C14 C15 . . 111.54(19)
C16 C14 C15 . . 112.5(2)
N1 C14 H14 . . 106.8
C16 C14 H14 . . 106.8
C15 C14 H14 . . 106.8
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C14 C16 H16A . . 109.5
C14 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C14 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
N2 C21 C22 . . 111.58(17)
N2 C21 C23 . . 111.34(17)
C22 C21 C23 . . 112.53(18)
N2 C21 H21 . . 107.0
C22 C21 H21 . . 107.0
C23 C21 H21 . . 107.0
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
N2 C24 C25 . . 111.82(18)
N2 C24 C26 . . 111.89(18)
C25 C24 C26 . . 111.81(18)
N2 C24 H24 . . 107.0
C25 C24 H24 . . 107.0
C26 C24 H24 . . 107.0
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
C36 C31 C32 . . 113.74(18)
C36 C31 C2 . . 123.37(18)
C32 C31 C2 . . 122.88(18)
F32 C32 C33 . . 115.55(18)
F32 C32 C31 . . 121.09(17)
C33 C32 C31 . . 123.34(19)
F33 C33 C34 . . 119.88(19)
F33 C33 C32 . . 120.06(19)
C34 C33 C32 . . 120.07(19)
F34 C34 C33 . . 120.2(2)
F34 C34 C35 . . 120.5(2)
C33 C34 C35 . . 119.33(19)
F35 C35 C34 . . 120.52(19)
F35 C35 C36 . . 120.06(19)
C34 C35 C36 . . 119.4(2)
F36 C36 C35 . . 115.65(18)
F36 C36 C31 . . 120.24(17)
C35 C36 C31 . . 124.10(19)
C42 C41 C46 . . 114.65(18)
C42 C41 B2 . . 127.06(18)
C46 C41 B2 . . 117.84(17)
F42 C42 C43 . . 116.82(18)
F42 C42 C41 . . 120.03(18)
C43 C42 C41 . . 123.15(19)
F43 C43 C44 . . 119.53(19)
F43 C43 C42 . . 120.71(19)
C44 C43 C42 . . 119.74(19)
F44 C44 C43 . . 120.05(19)
F44 C44 C45 . . 120.50(19)
C43 C44 C45 . . 119.45(19)
F45 C45 C46 . . 121.21(19)
F45 C45 C44 . . 119.88(19)
C46 C45 C44 . . 118.91(19)
F46 C46 C45 . . 118.03(18)
F46 C46 C41 . . 117.92(18)
C45 C46 C41 . . 124.05(19)
C52 C51 C56 . . 114.47(18)
C52 C51 B2 . . 124.84(18)
C56 C51 B2 . . 120.64(18)
F52 C52 C53 . . 117.09(18)
F52 C52 C51 . . 119.41(18)
C53 C52 C51 . . 123.48(19)
F53 C53 C54 . . 119.98(19)
F53 C53 C52 . . 120.65(19)
C54 C53 C52 . . 119.37(19)
F54 C54 C53 . . 119.9(2)
F54 C54 C55 . . 120.2(2)
C53 C54 C55 . . 119.83(19)
F55 C55 C54 . . 120.2(2)
F55 C55 C56 . . 120.5(2)
C54 C55 C56 . . 119.3(2)
F56 C56 C55 . . 117.18(19)
F56 C56 C51 . . 119.53(18)
C55 C56 C51 . . 123.3(2)
C66 C61 C62 . . 115.72(18)
C66 C61 C5 . . 122.70(17)
C62 C61 C5 . . 121.48(18)
F62 C62 C63 . . 117.77(17)
F62 C62 C61 . . 119.63(17)
C63 C62 C61 . . 122.54(19)
F63 C63 C64 . . 119.91(18)
F63 C63 C62 . . 120.34(19)
C64 C63 C62 . . 119.75(18)
F64 C64 C63 . . 120.00(18)
F64 C64 C65 . . 120.15(19)
C63 C64 C65 . . 119.86(19)
F65 C65 C64 . . 120.63(18)
F65 C65 C66 . . 119.82(18)
C64 C65 C66 . . 119.54(19)
F66 C66 C65 . . 117.22(18)
F66 C66 C61 . . 120.22(17)
C65 C66 C61 . . 122.55(18)
C76 C71 C72 . . 114.82(19)
C76 C71 B4 . . 120.51(18)
C72 C71 B4 . . 124.31(18)
F72 C72 C73 . . 117.01(18)
F72 C72 C71 . . 119.75(18)
C73 C72 C71 . . 123.2(2)
F73 C73 C72 . . 121.0(2)
F73 C73 C74 . . 119.42(19)
C72 C73 C74 . . 119.6(2)
F74 C74 C75 . . 120.4(2)
F74 C74 C73 . . 120.1(2)
C75 C74 C73 . . 119.5(2)
F75 C75 C74 . . 120.2(2)
F75 C75 C76 . . 120.3(2)
C74 C75 C76 . . 119.5(2)
F76 C76 C75 . . 117.0(2)
F76 C76 C71 . . 119.56(18)
C75 C76 C71 . . 123.4(2)
C82 C81 C86 . . 115.26(18)
C82 C81 B4 . . 123.20(18)
C86 C81 B4 . . 121.54(18)
F82 C82 C83 . . 117.68(18)
F82 C82 C81 . . 119.16(18)
C83 C82 C81 . . 123.15(19)
F83 C83 C84 . . 119.89(19)
F83 C83 C82 . . 120.82(19)
C84 C83 C82 . . 119.29(19)
F84 C84 C83 . . 120.00(19)
F84 C84 C85 . . 120.12(19)
C83 C84 C85 . . 119.87(19)
F85 C85 C86 . . 121.05(19)
F85 C85 C84 . . 119.63(18)
C86 C85 C84 . . 119.31(19)
F86 C86 C85 . . 117.39(18)
F86 C86 C81 . . 119.51(17)
C85 C86 C81 . . 123.09(19)
C92 C91 C96 . . 119.5(3)
C92 C91 H91 . . 120.3
C96 C91 H91 . . 120.3
C93 C92 C91 . . 119.4(3)
C93 C92 H92 . . 120.3
C91 C92 H92 . . 120.3
C92 C93 C94 . . 121.2(3)
C92 C93 H93 . . 119.4
C94 C93 H93 . . 119.4
C95 C94 C93 . . 119.5(3)
C95 C94 H94 . . 120.3
C93 C94 H94 . . 120.3
C96 C95 C94 . . 119.6(3)
C96 C95 H95 . . 120.2
C94 C95 H95 . . 120.2
C95 C96 C91 . . 120.9(3)
C95 C96 H96 . . 119.6
C91 C96 H96 . . 119.6
C102 C101 C106 . . 119.6(4)
C102 C101 H101 . . 120.2
C106 C101 H101 . . 120.2
C101 C102 C103 . . 121.3(4)
C101 C102 H102 . . 119.3
C103 C102 H102 . . 119.3
C102 C103 C104 . . 119.0(3)
C102 C103 H103 . . 120.5
C104 C103 H103 . . 120.5
C105 C104 C103 . . 117.3(4)
C105 C104 H104 . . 121.3
C103 C104 H104 . . 121.3
C106 C105 C104 . . 121.6(3)
C106 C105 H105 . . 119.2
C104 C105 H105 . . 119.2
C101 C106 C105 . . 121.1(4)
C101 C106 H106 . . 119.5
C105 C106 H106 . . 119.5
C113 C111 C112 3_765 . 118.3(7)
C113 C111 H111 3_765 . 120.8
C112 C111 H111 . . 120.8
C113 C112 C111 . . 122.3(7)
C113 C112 H112 . . 118.8
C111 C112 H112 . . 118.8
C111 C113 C112 3_765 . 119.3(7)
C111 C113 H113 3_765 . 120.3
C112 C113 H113 . . 120.3
C122 C121 C123 . 3_765 124.6(14)
C122 C121 H121 . . 117.7
C123 C121 H121 3_765 . 117.7
C121 C122 C123 . . 122.6(15)
C121 C122 H122 . . 118.7
C123 C122 H122 . . 118.7
C122 C123 C121 . 3_765 112.7(17)
C122 C123 H123 . . 123.6
C121 C123 H123 3_765 . 123.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
B1 N1 . 1.393(3)
B1 C1 . 1.556(3)
B1 C8 . 1.594(3)
C1 C2 . 1.350(3)
C1 H1 . 0.95
N1 C14 . 1.478(3)
N1 C11 . 1.485(3)
B2 C3 . 1.585(3)
B2 C41 . 1.589(3)
B2 C51 . 1.594(3)
C2 C31 . 1.489(3)
C2 C3 . 1.546(3)
N2 B3 . 1.378(3)
N2 C24 . 1.485(3)
N2 C21 . 1.486(3)
B3 C7 . 1.611(3)
B3 C4 . 1.631(3)
C3 C4 . 1.580(3)
C3 C8 . 1.592(3)
B4 C6 . 1.532(3)
B4 C71 . 1.577(3)
B4 C81 . 1.581(3)
C4 C5 . 1.510(3)
C4 H4 . 1.0
C5 C6 . 1.375(3)
C5 C61 . 1.480(3)
C6 C7 . 1.523(3)
C7 C8 . 1.565(3)
C7 H7 . 1.0
C8 H8 . 1.0
C11 C12 . 1.515(3)
C11 C13 . 1.523(3)
C11 H11 . 1.0
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 H13A . 0.98
C13 H13B . 0.98
C13 H13C . 0.98
C14 C16 . 1.522(3)
C14 C15 . 1.530(3)
C14 H14 . 1.0
C15 H15A . 0.98
C15 H15B . 0.98
C15 H15C . 0.98
C16 H16A . 0.98
C16 H16B . 0.98
C16 H16C . 0.98
C21 C22 . 1.524(3)
C21 C23 . 1.529(3)
C21 H21 . 1.0
C22 H22A . 0.98
C22 H22B . 0.98
C22 H22C . 0.98
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 C25 . 1.527(3)
C24 C26 . 1.527(3)
C24 H24 . 1.0
C25 H25A . 0.98
C25 H25B . 0.98
C25 H25C . 0.98
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C31 C36 . 1.399(3)
C31 C32 . 1.400(3)
C32 F32 . 1.344(2)
C32 C33 . 1.382(3)
C33 F33 . 1.338(2)
C33 C34 . 1.374(3)
C34 F34 . 1.340(2)
C34 C35 . 1.375(3)
C35 F35 . 1.337(2)
C35 C36 . 1.380(3)
C36 F36 . 1.348(2)
C41 C42 . 1.386(3)
C41 C46 . 1.392(3)
C42 F42 . 1.349(2)
C42 C43 . 1.380(3)
C43 F43 . 1.346(2)
C43 C44 . 1.379(3)
C44 F44 . 1.338(2)
C44 C45 . 1.381(3)
C45 F45 . 1.341(2)
C45 C46 . 1.375(3)
C46 F46 . 1.352(2)
C51 C52 . 1.389(3)
C51 C56 . 1.397(3)
C52 F52 . 1.342(2)
C52 C53 . 1.380(3)
C53 F53 . 1.340(2)
C53 C54 . 1.372(3)
C54 F54 . 1.344(2)
C54 C55 . 1.375(3)
C55 F55 . 1.341(2)
C55 C56 . 1.379(3)
C56 F56 . 1.346(2)
C61 C66 . 1.391(3)
C61 C62 . 1.392(3)
C62 F62 . 1.344(2)
C62 C63 . 1.379(3)
C63 F63 . 1.339(2)
C63 C64 . 1.370(3)
C64 F64 . 1.342(2)
C64 C65 . 1.377(3)
C65 F65 . 1.343(2)
C65 C66 . 1.380(3)
C66 F66 . 1.349(2)
C71 C76 . 1.389(3)
C71 C72 . 1.394(3)
C72 F72 . 1.345(2)
C72 C73 . 1.372(3)
C73 F73 . 1.342(2)
C73 C74 . 1.381(3)
C74 F74 . 1.335(3)
C74 C75 . 1.374(3)
C75 F75 . 1.344(3)
C75 C76 . 1.376(3)
C76 F76 . 1.352(2)
C81 C82 . 1.387(3)
C81 C86 . 1.390(3)
C82 F82 . 1.351(2)
C82 C83 . 1.379(3)
C83 F83 . 1.343(2)
C83 C84 . 1.373(3)
C84 F84 . 1.341(2)
C84 C85 . 1.379(3)
C85 F85 . 1.340(2)
C85 C86 . 1.374(3)
C86 F86 . 1.346(2)
C91 C92 . 1.372(5)
C91 C96 . 1.378(5)
C91 H91 . 0.95
C92 C93 . 1.359(5)
C92 H92 . 0.95
C93 C94 . 1.376(4)
C93 H93 . 0.95
C94 C95 . 1.367(4)
C94 H94 . 0.95
C95 C96 . 1.363(5)
C95 H95 . 0.95
C96 H96 . 0.95
C101 C102 . 1.331(6)
C101 C106 . 1.344(5)
C101 H101 . 0.95
C102 C103 . 1.385(6)
C102 H102 . 0.95
C103 C104 . 1.401(6)
C103 H103 . 0.95
C104 C105 . 1.363(5)
C104 H104 . 0.95
C105 C106 . 1.350(5)
C105 H105 . 0.95
C106 H106 . 0.95
C111 C113 3_765 1.380(10)
C111 C112 . 1.387(8)
C111 H111 . 0.95
C112 C113 . 1.386(9)
C112 H112 . 0.95
C113 C111 3_765 1.380(10)
C113 H113 . 0.95
C121 C122 . 1.373(12)
C121 C123 3_765 1.39(2)
C121 H121 . 0.95
C122 C123 . 1.384(12)
C122 H122 . 0.95
C123 C121 3_765 1.39(2)
C123 H123 . 0.95
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 B1 C1 C2 . . 179.8(2)
C8 B1 C1 C2 . . 4.3(2)
C1 B1 N1 C14 . . -179.0(2)
C8 B1 N1 C14 . . -4.3(3)
C1 B1 N1 C11 . . 6.7(3)
C8 B1 N1 C11 . . -178.64(18)
B1 C1 C2 C31 . . -174.95(17)
B1 C1 C2 C3 . . 4.2(2)
C24 N2 B3 C7 . . 174.2(2)
C21 N2 B3 C7 . . -4.2(4)
C24 N2 B3 C4 . . 7.1(3)
C21 N2 B3 C4 . . -171.3(2)
C1 C2 C3 C4 . . -120.86(18)
C31 C2 C3 C4 . . 58.3(2)
C1 C2 C3 B2 . . 104.1(2)
C31 C2 C3 B2 . . -76.7(2)
C1 C2 C3 C8 . . -10.8(2)
C31 C2 C3 C8 . . 168.39(16)
C41 B2 C3 C2 . . 165.65(17)
C51 B2 C3 C2 . . -20.3(2)
C41 B2 C3 C4 . . 35.4(3)
C51 B2 C3 C4 . . -150.55(17)
C41 B2 C3 C8 . . -81.8(2)
C51 B2 C3 C8 . . 92.3(2)
C2 C3 C4 C5 . . 162.15(16)
B2 C3 C4 C5 . . -65.7(2)
C8 C3 C4 C5 . . 52.9(2)
C2 C3 C4 B3 . . 66.22(18)
B2 C3 C4 B3 . . -161.61(17)
C8 C3 C4 B3 . . -43.06(17)
N2 B3 C4 C5 . . 113.1(2)
C7 B3 C4 C5 . . -57.64(15)
N2 B3 C4 C3 . . -132.4(2)
C7 B3 C4 C3 . . 56.81(16)
C3 C4 C5 C6 . . -64.1(2)
B3 C4 C5 C6 . . 36.37(19)
C3 C4 C5 C61 . . 121.62(19)
B3 C4 C5 C61 . . -137.88(19)
C61 C5 C6 C7 . . 176.44(17)
C4 C5 C6 C7 . . 2.2(2)
C61 C5 C6 B4 . . 1.9(3)
C4 C5 C6 B4 . . -172.36(19)
C71 B4 C6 C5 . . 23.9(3)
C81 B4 C6 C5 . . -156.4(2)
C71 B4 C6 C7 . . -149.81(19)
C81 B4 C6 C7 . . 29.8(3)
C5 C6 C7 C8 . . 65.91(19)
B4 C6 C7 C8 . . -119.1(2)
C5 C6 C7 B3 . . -40.26(18)
B4 C6 C7 B3 . . 134.69(19)
N2 B3 C7 C6 . . -110.4(3)
C4 B3 C7 C6 . . 59.92(15)
N2 B3 C7 C8 . . 137.8(2)
C4 B3 C7 C8 . . -51.91(17)
C6 C7 C8 C3 . . -71.55(18)
B3 C7 C8 C3 . . 27.13(18)
C6 C7 C8 B1 . . 175.88(15)
B3 C7 C8 B1 . . -85.45(18)
C2 C3 C8 C7 . . -103.40(16)
C4 C3 C8 C7 . . 10.33(18)
B2 C3 C8 C7 . . 136.99(16)
C2 C3 C8 B1 . . 12.43(19)
C4 C3 C8 B1 . . 126.15(16)
B2 C3 C8 B1 . . -107.18(17)
N1 B1 C8 C7 . . -75.1(2)
C1 B1 C8 C7 . . 100.65(18)
N1 B1 C8 C3 . . 173.68(19)
C1 B1 C8 C3 . . -10.5(2)
B1 N1 C11 C12 . . -65.9(3)
C14 N1 C11 C12 . . 119.5(2)
B1 N1 C11 C13 . . 62.6(3)
C14 N1 C11 C13 . . -112.0(2)
B1 N1 C14 C16 . . -111.0(2)
C11 N1 C14 C16 . . 63.8(2)
B1 N1 C14 C15 . . 121.8(2)
C11 N1 C14 C15 . . -63.3(2)
B3 N2 C21 C22 . . -64.7(3)
C24 N2 C21 C22 . . 116.8(2)
B3 N2 C21 C23 . . 61.9(3)
C24 N2 C21 C23 . . -116.6(2)
B3 N2 C24 C25 . . 119.4(2)
C21 N2 C24 C25 . . -62.0(2)
B3 N2 C24 C26 . . -114.3(2)
C21 N2 C24 C26 . . 64.3(2)
C1 C2 C31 C36 . . -158.1(2)
C3 C2 C31 C36 . . 22.8(3)
C1 C2 C31 C32 . . 22.7(3)
C3 C2 C31 C32 . . -156.36(19)
C36 C31 C32 F32 . . -178.16(17)
C2 C31 C32 F32 . . 1.0(3)
C36 C31 C32 C33 . . 0.2(3)
C2 C31 C32 C33 . . 179.36(19)
F32 C32 C33 F33 . . -1.4(3)
C31 C32 C33 F33 . . -179.77(18)
F32 C32 C33 C34 . . 178.70(19)
C31 C32 C33 C34 . . 0.3(3)
F33 C33 C34 F34 . . -0.1(3)
C32 C33 C34 F34 . . 179.88(19)
F33 C33 C34 C35 . . 179.45(19)
C32 C33 C34 C35 . . -0.6(3)
F34 C34 C35 F35 . . 0.7(3)
C33 C34 C35 F35 . . -178.80(19)
F34 C34 C35 C36 . . 179.98(19)
C33 C34 C35 C36 . . 0.5(3)
F35 C35 C36 F36 . . -1.0(3)
C34 C35 C36 F36 . . 179.73(18)
F35 C35 C36 C31 . . 179.28(19)
C34 C35 C36 C31 . . 0.0(3)
C32 C31 C36 F36 . . 179.97(17)
C2 C31 C36 F36 . . 0.8(3)
C32 C31 C36 C35 . . -0.3(3)
C2 C31 C36 C35 . . -179.50(19)
C3 B2 C41 C42 . . -80.5(3)
C51 B2 C41 C42 . . 105.0(2)
C3 B2 C41 C46 . . 107.6(2)
C51 B2 C41 C46 . . -66.8(2)
C46 C41 C42 F42 . . 179.60(17)
B2 C41 C42 F42 . . 7.5(3)
C46 C41 C42 C43 . . -0.4(3)
B2 C41 C42 C43 . . -172.5(2)
F42 C42 C43 F43 . . 0.0(3)
C41 C42 C43 F43 . . -179.97(18)
F42 C42 C43 C44 . . 178.92(18)
C41 C42 C43 C44 . . -1.1(3)
F43 C43 C44 F44 . . 0.3(3)
C42 C43 C44 F44 . . -178.59(18)
F43 C43 C44 C45 . . -179.97(19)
C42 C43 C44 C45 . . 1.1(3)
F44 C44 C45 F45 . . -0.2(3)
C43 C44 C45 F45 . . -179.87(19)
F44 C44 C45 C46 . . -179.98(19)
C43 C44 C45 C46 . . 0.3(3)
F45 C45 C46 F46 . . -1.6(3)
C44 C45 C46 F46 . . 178.16(18)
F45 C45 C46 C41 . . 178.24(19)
C44 C45 C46 C41 . . -2.0(3)
C42 C41 C46 F46 . . -178.16(17)
B2 C41 C46 F46 . . -5.3(3)
C42 C41 C46 C45 . . 2.0(3)
B2 C41 C46 C45 . . 174.81(19)
C3 B2 C51 C52 . . -54.1(3)
C41 B2 C51 C52 . . 120.6(2)
C3 B2 C51 C56 . . 123.3(2)
C41 B2 C51 C56 . . -62.0(2)
C56 C51 C52 F52 . . 173.83(18)
B2 C51 C52 F52 . . -8.7(3)
C56 C51 C52 C53 . . -4.6(3)
B2 C51 C52 C53 . . 172.9(2)
F52 C52 C53 F53 . . 3.0(3)
C51 C52 C53 F53 . . -178.53(18)
F52 C52 C53 C54 . . -177.55(18)
C51 C52 C53 C54 . . 0.9(3)
F53 C53 C54 F54 . . 2.0(3)
C52 C53 C54 F54 . . -177.36(19)
F53 C53 C54 C55 . . -178.04(19)
C52 C53 C54 C55 . . 2.6(3)
F54 C54 C55 F55 . . -2.3(3)
C53 C54 C55 F55 . . 177.8(2)
F54 C54 C55 C56 . . 178.0(2)
C53 C54 C55 C56 . . -1.9(3)
F55 C55 C56 F56 . . -0.9(3)
C54 C55 C56 F56 . . 178.87(19)
F55 C55 C56 C51 . . 178.1(2)
C54 C55 C56 C51 . . -2.2(3)
C52 C51 C56 F56 . . -175.86(18)
B2 C51 C56 F56 . . 6.5(3)
C52 C51 C56 C55 . . 5.2(3)
B2 C51 C56 C55 . . -172.4(2)
C6 C5 C61 C66 . . 51.8(3)
C4 C5 C61 C66 . . -134.6(2)
C6 C5 C61 C62 . . -124.4(2)
C4 C5 C61 C62 . . 49.1(3)
C66 C61 C62 F62 . . -177.02(17)
C5 C61 C62 F62 . . -0.5(3)
C66 C61 C62 C63 . . 0.1(3)
C5 C61 C62 C63 . . 176.59(19)
F62 C62 C63 F63 . . -0.2(3)
C61 C62 C63 F63 . . -177.37(18)
F62 C62 C63 C64 . . 178.91(18)
C61 C62 C63 C64 . . 1.7(3)
F63 C63 C64 F64 . . -2.5(3)
C62 C63 C64 F64 . . 178.44(19)
F63 C63 C64 C65 . . 176.96(19)
C62 C63 C64 C65 . . -2.1(3)
F64 C64 C65 F65 . . 0.7(3)
C63 C64 C65 F65 . . -178.75(19)
F64 C64 C65 C66 . . -179.85(19)
C63 C64 C65 C66 . . 0.7(3)
F65 C65 C66 F66 . . 1.3(3)
C64 C65 C66 F66 . . -178.19(18)
F65 C65 C66 C61 . . -179.33(18)
C64 C65 C66 C61 . . 1.2(3)
C62 C61 C66 F66 . . 177.79(17)
C5 C61 C66 F66 . . 1.4(3)
C62 C61 C66 C65 . . -1.6(3)
C5 C61 C66 C65 . . -178.01(19)
C6 B4 C71 C76 . . -132.3(2)
C81 B4 C71 C76 . . 48.0(3)
C6 B4 C71 C72 . . 40.4(3)
C81 B4 C71 C72 . . -139.2(2)
C76 C71 C72 F72 . . -179.84(18)
B4 C71 C72 F72 . . 7.0(3)
C76 C71 C72 C73 . . 1.7(3)
B4 C71 C72 C73 . . -171.4(2)
F72 C72 C73 F73 . . -1.7(3)
C71 C72 C73 F73 . . 176.77(19)
F72 C72 C73 C74 . . -179.89(19)
C71 C72 C73 C74 . . -1.4(3)
F73 C73 C74 F74 . . 1.9(3)
C72 C73 C74 F74 . . -179.9(2)
F73 C73 C74 C75 . . -177.7(2)
C72 C73 C74 C75 . . 0.5(3)
F74 C74 C75 F75 . . -1.1(4)
C73 C74 C75 F75 . . 178.5(2)
F74 C74 C75 C76 . . -179.7(2)
C73 C74 C75 C76 . . -0.1(4)
F75 C75 C76 F76 . . -1.5(3)
C74 C75 C76 F76 . . 177.1(2)
F75 C75 C76 C71 . . -178.1(2)
C74 C75 C76 C71 . . 0.5(4)
C72 C71 C76 F76 . . -177.78(18)
B4 C71 C76 F76 . . -4.4(3)
C72 C71 C76 C75 . . -1.3(3)
B4 C71 C76 C75 . . 172.1(2)
C6 B4 C81 C82 . . -122.9(2)
C71 B4 C81 C82 . . 56.8(3)
C6 B4 C81 C86 . . 57.5(3)
C71 B4 C81 C86 . . -122.9(2)
C86 C81 C82 F82 . . -179.68(18)
B4 C81 C82 F82 . . 0.6(3)
C86 C81 C82 C83 . . -0.9(3)
B4 C81 C82 C83 . . 179.4(2)
F82 C82 C83 F83 . . -0.2(3)
C81 C82 C83 F83 . . -178.9(2)
F82 C82 C83 C84 . . 180.0(2)
C81 C82 C83 C84 . . 1.2(3)
F83 C83 C84 F84 . . 1.3(3)
C82 C83 C84 F84 . . -178.8(2)
F83 C83 C84 C85 . . -179.7(2)
C82 C83 C84 C85 . . 0.2(3)
F84 C84 C85 F85 . . -1.7(3)
C83 C84 C85 F85 . . 179.4(2)
F84 C84 C85 C86 . . 177.3(2)
C83 C84 C85 C86 . . -1.7(3)
F85 C85 C86 F86 . . -0.1(3)
C84 C85 C86 F86 . . -179.04(19)
F85 C85 C86 C81 . . -179.07(19)
C84 C85 C86 C81 . . 2.0(3)
C82 C81 C86 F86 . . -179.63(18)
B4 C81 C86 F86 . . 0.1(3)
C82 C81 C86 C85 . . -0.7(3)
B4 C81 C86 C85 . . 179.0(2)
C96 C91 C92 C93 . . 0.1(6)
C91 C92 C93 C94 . . -0.7(7)
C92 C93 C94 C95 . . 1.2(6)
C93 C94 C95 C96 . . -1.0(6)
C94 C95 C96 C91 . . 0.5(6)
C92 C91 C96 C95 . . 0.0(6)
C106 C101 C102 C103 . . -0.7(6)
C101 C102 C103 C104 . . 0.9(6)
C102 C103 C104 C105 . . 0.1(5)
C103 C104 C105 C106 . . -1.2(5)
C102 C101 C106 C105 . . -0.3(5)
C104 C105 C106 C101 . . 1.3(5)
C113 C111 C112 C113 3_765 . 0.4(12)
C111 C112 C113 C111 . 3_765 -0.4(12)
C123 C121 C122 C123 3_765 . -2.(3)
C121 C122 C123 C121 . 3_765 2.(3)
