#------------------------------------------------------------------------------
#$Date: 2022-06-03 01:15:02 +0300 (Fri, 03 Jun 2022) $
#$Revision: 275750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567058.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_1567058
loop_
_publ_author_name
'Bischof, Tobias'
'Guo, Xueying'
'Krummenacher, Ivo'
'Beßler, Lukas'
'Lin, Zhenyang'
'Finze, Maik'
'Braunschweig, Holger'
_publ_section_title
;
 Alkene insertion reactivity of a o-carboranyl-substituted 9-borafluorene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02750J
_journal_year                    2022
_chemical_formula_moiety         'C23 H29 B Br N'
_chemical_formula_sum            'C23 H29 B Br N'
_chemical_formula_weight         410.19
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.9220(10)
_cell_angle_beta                 107.4090(10)
_cell_angle_gamma                114.918(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1163(2)
_cell_length_b                   9.2445(2)
_cell_length_c                   14.8961(2)
_cell_measurement_reflns_used    27029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9490
_cell_measurement_theta_min      3.1490
_cell_volume                     1063.39(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0267
_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)+(0.0437P)²+0.4241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3990
_reflns_number_total             4187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02750j2.cif
_cod_data_source_block           8tBuCN
_cod_database_code               1567058
_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.
;
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.879
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
B1_1 B 0.6276(2) 0.75383(19) 0.78988(12) 0.0185(3) Uani 1 1 d . . . . .
C1_1 C 0.51330(19) 0.75834(17) 0.85269(10) 0.0186(3) Uani 1 1 d . . . . .
Br1_1 Br 0.79749(2) 0.66212(2) 0.85071(2) 0.02640(8) Uani 1 1 d . . . . .
C2_1 C 0.5082(2) 0.68445(18) 0.93217(11) 0.0224(3) Uani 1 1 d . . . . .
H2_1 H 0.575979 0.628819 0.950751 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.4071(2) 0.68992(19) 0.98482(11) 0.0265(3) Uani 1 1 d . . . . .
H3_1 H 0.405482 0.637640 1.038046 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.3087(2) 0.7719(2) 0.95937(11) 0.0264(3) Uani 1 1 d . . . . .
H4_1 H 0.240596 0.777389 0.995586 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.3102(2) 0.84587(19) 0.88075(11) 0.0229(3) Uani 1 1 d . . . . .
H5_1 H 0.242431 0.901759 0.863192 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.41034(19) 0.83917(17) 0.82688(10) 0.0188(3) Uani 1 1 d . . . . .
C7_1 C 0.40953(18) 0.92495(18) 0.74474(11) 0.0178(3) Uani 1 1 d . . . . .
C8_1 C 0.43792(19) 1.08693(18) 0.76063(11) 0.0209(3) Uani 1 1 d . . . . .
H8_1 H 0.456707 1.138113 0.822784 0.025 Uiso 1 1 calc R U . . .
C9_1 C 0.4392(2) 1.17394(18) 0.68754(12) 0.0230(3) Uani 1 1 d . . . . .
H9_1 H 0.459705 1.283944 0.699705 0.028 Uiso 1 1 calc R U . . .
C10_1 C 0.4102(2) 1.09915(19) 0.59661(11) 0.0222(3) Uani 1 1 d . . . . .
H10_1 H 0.410001 1.157683 0.546006 0.027 Uiso 1 1 calc R U . . .
C11_1 C 0.38138(19) 0.93866(18) 0.57937(11) 0.0193(3) Uani 1 1 d . . . . .
H11_1 H 0.361570 0.888647 0.516707 0.023 Uiso 1 1 calc R U . . .
C12_1 C 0.38090(18) 0.84900(17) 0.65228(10) 0.0164(3) Uani 1 1 d . . . . .
C13_1 C 0.34974(18) 0.67254(17) 0.63428(10) 0.0168(3) Uani 1 1 d . . . . .
H13_1 H 0.271149 0.611851 0.668637 0.020 Uiso 1 1 calc R U . . .
C14_1 C 0.51963(19) 0.66170(18) 0.67924(11) 0.0194(3) Uani 1 1 d . . . . .
H14A_1 H 0.593988 0.708083 0.640947 0.023 Uiso 1 1 calc R U . . .
H14B_1 H 0.492277 0.545329 0.674448 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.25744(19) 0.58852(17) 0.52756(10) 0.0185(3) Uani 1 1 d . . . . .
H1A_2 H 0.153804 0.605567 0.501561 0.022 Uiso 1 1 calc R U . . .
H1AB_2 H 0.335638 0.641758 0.492348 0.022 Uiso 1 1 calc R U . . .
C2_2 C 0.2016(2) 0.40579(18) 0.50788(11) 0.0215(3) Uani 1 1 d . . . . .
H2A_2 H 0.305380 0.387972 0.528759 0.026 Uiso 1 1 calc R U . . .
H2AB_2 H 0.129294 0.352418 0.546069 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.0995(2) 0.32761(19) 0.40159(11) 0.0228(3) Uani 1 1 d . . . . .
H3A_2 H -0.004403 0.345377 0.381059 0.027 Uiso 1 1 calc R U . . .
H3AB_2 H 0.171663 0.382171 0.363599 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.0432(2) 0.1455(2) 0.37977(13) 0.0295(4) Uani 1 1 d . . . . .
H4A_2 H -0.017907 0.102829 0.310490 0.044 Uiso 1 1 calc R U . . .
H4B_2 H -0.033964 0.089750 0.414177 0.044 Uiso 1 1 calc R U . . .
H4C_2 H 0.145273 0.126806 0.400610 0.044 Uiso 1 1 calc R U . . .
N1_3 N 0.75730(16) 0.93636(15) 0.79358(9) 0.0189(3) Uani 1 1 d . . . . .
C2_3 C 0.96937(19) 1.23539(18) 0.79552(11) 0.0203(3) Uani 1 1 d . . . . .
C3_3 C 0.9581(2) 1.3485(2) 0.86935(13) 0.0285(4) Uani 1 1 d . . . . .
H3A_3 H 1.030807 1.462193 0.868931 0.043 Uiso 1 1 calc R U . . .
H3B_3 H 0.998544 1.326759 0.933504 0.043 Uiso 1 1 calc R U . . .
H3C_3 H 0.837915 1.328702 0.852790 0.043 Uiso 1 1 calc R U . . .
C4_3 C 1.1522(2) 1.2510(2) 0.82404(14) 0.0310(4) Uani 1 1 d . . . . .
H4A_3 H 1.156266 1.178730 0.775379 0.046 Uiso 1 1 calc R U . . .
H4B_3 H 1.182784 1.220362 0.886443 0.046 Uiso 1 1 calc R U . . .
H4C_3 H 1.234638 1.363926 0.828534 0.046 Uiso 1 1 calc R U . . .
C5_3 C 0.9110(2) 1.2689(2) 0.69458(13) 0.0340(4) Uani 1 1 d . . . . .
H5A_3 H 0.915245 1.192875 0.648291 0.051 Uiso 1 1 calc R U . . .
H5B_3 H 0.988130 1.380988 0.693735 0.051 Uiso 1 1 calc R U . . .
H5C_3 H 0.792439 1.254371 0.677166 0.051 Uiso 1 1 calc R U . . .
C1_3 C 0.84983(19) 1.06635(18) 0.79413(10) 0.0189(3) 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'
Br Br -0.6763 1.2805 '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
N1_3 B1_1 C1_1 107.92(12) . . ?
N1_3 B1_1 C14_1 108.83(12) . . ?
C1_1 B1_1 C14_1 115.25(12) . . ?
N1_3 B1_1 Br1_1 101.41(9) . . ?
C1_1 B1_1 Br1_1 113.27(10) . . ?
C14_1 B1_1 Br1_1 109.16(10) . . ?
C2_1 C1_1 C6_1 117.41(14) . . ?
C2_1 C1_1 B1_1 123.50(14) . . ?
C6_1 C1_1 B1_1 119.09(13) . . ?
C3_1 C2_1 C1_1 122.07(15) . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C4_1 C3_1 C2_1 119.80(15) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 119.60(15) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 120.80(15) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 120.31(14) . . ?
C5_1 C6_1 C7_1 118.03(14) . . ?
C1_1 C6_1 C7_1 121.62(13) . . ?
C8_1 C7_1 C12_1 119.20(14) . . ?
C8_1 C7_1 C6_1 118.35(13) . . ?
C12_1 C7_1 C6_1 122.44(13) . . ?
C9_1 C8_1 C7_1 121.36(14) . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C10_1 C9_1 C8_1 119.45(14) . . ?
C10_1 C9_1 H9_1 120.3 . . ?
C8_1 C9_1 H9_1 120.3 . . ?
C9_1 C10_1 C11_1 120.04(14) . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 121.45(14) . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C11_1 C12_1 C7_1 118.49(13) . . ?
C11_1 C12_1 C13_1 121.94(13) . . ?
C7_1 C12_1 C13_1 119.57(13) . . ?
C12_1 C13_1 C1_2 112.96(12) . . ?
C12_1 C13_1 C14_1 110.70(12) . . ?
C1_2 C13_1 C14_1 112.22(12) . . ?
C12_1 C13_1 H13_1 106.9 . . ?
C1_2 C13_1 H13_1 106.9 . . ?
C14_1 C13_1 H13_1 106.9 . . ?
C13_1 C14_1 B1_1 114.98(12) . . ?
C13_1 C14_1 H14A_1 108.5 . . ?
B1_1 C14_1 H14A_1 108.5 . . ?
C13_1 C14_1 H14B_1 108.5 . . ?
B1_1 C14_1 H14B_1 108.5 . . ?
H14A_1 C14_1 H14B_1 107.5 . . ?
C2_2 C1_2 C13_1 114.58(12) . . ?
C2_2 C1_2 H1A_2 108.6 . . ?
C13_1 C1_2 H1A_2 108.6 . . ?
C2_2 C1_2 H1AB_2 108.6 . . ?
C13_1 C1_2 H1AB_2 108.6 . . ?
H1A_2 C1_2 H1AB_2 107.6 . . ?
C3_2 C2_2 C1_2 111.95(13) . . ?
C3_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
C3_2 C2_2 H2AB_2 109.2 . . ?
C1_2 C2_2 H2AB_2 109.2 . . ?
H2A_2 C2_2 H2AB_2 107.9 . . ?
C4_2 C3_2 C2_2 113.07(14) . . ?
C4_2 C3_2 H3A_2 109.0 . . ?
C2_2 C3_2 H3A_2 109.0 . . ?
C4_2 C3_2 H3AB_2 109.0 . . ?
C2_2 C3_2 H3AB_2 109.0 . . ?
H3A_2 C3_2 H3AB_2 107.8 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C1_3 N1_3 B1_1 178.46(14) . . ?
C1_3 C2_3 C5_3 107.89(13) . . ?
C1_3 C2_3 C4_3 108.15(13) . . ?
C5_3 C2_3 C4_3 111.07(14) . . ?
C1_3 C2_3 C3_3 107.62(13) . . ?
C5_3 C2_3 C3_3 110.84(14) . . ?
C4_3 C2_3 C3_3 111.11(13) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N1_3 C1_3 C2_3 179.50(16) . . ?
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
B1_1 N1_3 1.587(2) . ?
B1_1 C1_1 1.606(2) . ?
B1_1 C14_1 1.609(2) . ?
B1_1 Br1_1 2.0696(16) . ?
C1_1 C2_1 1.400(2) . ?
C1_1 C6_1 1.411(2) . ?
C2_1 C3_1 1.391(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.386(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.401(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.491(2) . ?
C7_1 C8_1 1.402(2) . ?
C7_1 C12_1 1.411(2) . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.385(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.389(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.399(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.5275(19) . ?
C13_1 C1_2 1.5366(19) . ?
C13_1 C14_1 1.541(2) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C2_2 1.528(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.526(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.523(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
N1_3 C1_3 1.139(2) . ?
C2_3 C1_3 1.476(2) . ?
C2_3 C5_3 1.532(2) . ?
C2_3 C4_3 1.532(2) . ?
C2_3 C3_3 1.534(2) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_3 B1_1 C1_1 C2_1 -121.07(15) . . . . ?
C14_1 B1_1 C1_1 C2_1 117.09(16) . . . . ?
Br1_1 B1_1 C1_1 C2_1 -9.63(18) . . . . ?
N1_3 B1_1 C1_1 C6_1 59.59(17) . . . . ?
C14_1 B1_1 C1_1 C6_1 -62.26(18) . . . . ?
Br1_1 B1_1 C1_1 C6_1 171.03(11) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.3(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -179.67(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.9(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -178.45(14) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.0(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 -179.61(13) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.60(13) . . . . ?
B1_1 C1_1 C6_1 C7_1 -2.0(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 49.32(19) . . . . ?
C1_1 C6_1 C7_1 C8_1 -128.33(15) . . . . ?
C5_1 C6_1 C7_1 C12_1 -130.49(15) . . . . ?
C1_1 C6_1 C7_1 C12_1 51.9(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.3(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.89(14) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.6(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.4(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.0(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.88(14) . . . . ?
C8_1 C7_1 C12_1 C11_1 -0.2(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 179.61(13) . . . . ?
C8_1 C7_1 C12_1 C13_1 -179.96(13) . . . . ?
C6_1 C7_1 C12_1 C13_1 -0.1(2) . . . . ?
C11_1 C12_1 C13_1 C1_2 -20.77(19) . . . . ?
C7_1 C12_1 C13_1 C1_2 158.98(13) . . . . ?
C11_1 C12_1 C13_1 C14_1 106.03(15) . . . . ?
C7_1 C12_1 C13_1 C14_1 -74.22(16) . . . . ?
C12_1 C13_1 C14_1 B1_1 50.30(16) . . . . ?
C1_2 C13_1 C14_1 B1_1 177.51(12) . . . . ?
N1_3 B1_1 C14_1 C13_1 -89.86(15) . . . . ?
C1_1 B1_1 C14_1 C13_1 31.50(18) . . . . ?
Br1_1 B1_1 C14_1 C13_1 160.28(10) . . . . ?
C12_1 C13_1 C1_2 C2_2 -171.97(12) . . . . ?
C14_1 C13_1 C1_2 C2_2 62.04(16) . . . . ?
C13_1 C1_2 C2_2 C3_2 175.88(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.58(13) . . . . ?
