#------------------------------------------------------------------------------
#$Date: 2021-11-11 02:06:09 +0200 (Thu, 11 Nov 2021) $
#$Revision: 270590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708789.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_7708789
loop_
_publ_author_name
'Zhong, Minling'
'Zhang, Jie'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 Diboration of Alkenes and Alkynes with a Carborane-Fused Four-Membered
 Boracycle Bearing an Electron-Precise B-B Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03665C
_journal_year                    2021
_chemical_formula_sum            'C12 H30 B12 Br2 S'
_chemical_formula_weight         495.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-28 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8716(5)
_cell_length_b                   26.4281(15)
_cell_length_c                   9.6977(5)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    274(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2307.8(2)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      274(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31876
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.597
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 1889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0273
_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)+(0.0411P)²+1.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4006
_reflns_number_total             4155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03665c2.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7708789
_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   0.266
_shelx_estimated_absorpt_t_max   0.411
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Br1 Br 0.70116(7) 0.37235(3) 0.35146(7) 0.0768(2) Uani 1 1 d . . . . .
Br2 Br 0.25500(4) 0.40575(2) 0.72061(4) 0.04487(14) Uani 1 1 d . . . . .
C1 C 0.6734(4) 0.38824(16) 0.6421(5) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.5579(4) 0.40563(14) 0.7180(4) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.4380(5) 0.34431(15) 0.4182(4) 0.0317(8) Uani 1 1 d . . . . .
C12 C 0.3925(5) 0.30622(17) 0.2878(5) 0.0401(10) Uani 1 1 d . . . . .
H12A H 0.481249 0.291829 0.283853 0.048 Uiso 1 1 calc R U . . .
H12B H 0.337106 0.278899 0.307264 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2984(6) 0.3300(2) 0.1358(5) 0.0515(12) Uani 1 1 d . . . . .
H13A H 0.224831 0.351997 0.146896 0.062 Uiso 1 1 calc R U . . .
H13B H 0.361276 0.350606 0.103405 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2200(7) 0.2906(3) 0.0153(7) 0.0714(18) Uani 1 1 d . . . . .
H14A H 0.162021 0.307265 -0.078496 0.107 Uiso 1 1 calc R U . . .
H14B H 0.292395 0.269174 0.002386 0.107 Uiso 1 1 calc R U . . .
H14C H 0.155991 0.270564 0.045864 0.107 Uiso 1 1 calc R U . . .
C15 C 0.3444(4) 0.35622(15) 0.4840(4) 0.0300(8) Uani 1 1 d . . . . .
C16 C 0.2005(5) 0.32797(19) 0.4458(6) 0.0450(11) Uani 1 1 d . . . . .
H16A H 0.162154 0.316386 0.341869 0.054 Uiso 1 1 calc R U . . .
H16B H 0.127496 0.350360 0.456457 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2272(7) 0.2825(2) 0.5522(8) 0.0622(15) Uani 1 1 d . . . . .
H17A H 0.291388 0.258341 0.532707 0.075 Uiso 1 1 calc R U . . .
H17B H 0.277443 0.293768 0.656078 0.075 Uiso 1 1 calc R U . . .
C18 C 0.0825(10) 0.2566(3) 0.5310(12) 0.097(3) Uani 1 1 d . . . . .
H18A H 0.103152 0.228393 0.598978 0.145 Uiso 1 1 calc R U . . .
H18B H 0.019538 0.280231 0.551969 0.145 Uiso 1 1 calc R U . . .
H18C H 0.033470 0.244835 0.428708 0.145 Uiso 1 1 calc R U . . .
C19 C 0.3213(7) 0.5172(2) 0.5668(6) 0.0566(14) Uani 1 1 d . . . . .
H19A H 0.420134 0.526648 0.634980 0.085 Uiso 1 1 calc R U . . .
H19B H 0.276824 0.544446 0.497269 0.085 Uiso 1 1 calc R U . . .
H19C H 0.263054 0.510380 0.623245 0.085 Uiso 1 1 calc R U . . .
S1 S 0.32879(12) 0.46160(4) 0.46370(12) 0.0350(2) Uani 1 1 d . . . . .
C21 C 0.1361(6) 0.4522(2) 0.3480(6) 0.0549(13) Uani 1 1 d . . . . .
H21A H 0.124026 0.422929 0.285553 0.082 Uiso 1 1 calc R U . . .
H21B H 0.083507 0.447345 0.411091 0.082 Uiso 1 1 calc R U . . .
H21C H 0.097277 0.481411 0.285115 0.082 Uiso 1 1 calc R U . . .
B3 B 0.6510(5) 0.34877(18) 0.7729(6) 0.0350(10) Uani 1 1 d . . . . .
H3 H 0.596406 0.311564 0.746499 0.042 Uiso 1 1 calc R U . . .
B4 B 0.8298(6) 0.3593(2) 0.7730(7) 0.0442(13) Uani 1 1 d . . . . .
H4 H 0.891320 0.328982 0.746185 0.053 Uiso 1 1 calc R U . . .
B5 B 0.8369(5) 0.4230(2) 0.7155(7) 0.0422(12) Uani 1 1 d . . . . .
H5 H 0.903131 0.433533 0.652321 0.051 Uiso 1 1 calc R U . . .
B6 B 0.6643(5) 0.45124(18) 0.6788(6) 0.0339(10) Uani 1 1 d . . . . .
H6 H 0.618386 0.480341 0.590618 0.041 Uiso 1 1 calc R U . . .
B7 B 0.6298(6) 0.3900(2) 0.9075(5) 0.0394(11) Uani 1 1 d . . . . .
H7 H 0.562262 0.379647 0.969437 0.047 Uiso 1 1 calc R U . . .
B8 B 0.8053(6) 0.3610(2) 0.9440(7) 0.0477(13) Uani 1 1 d . . . . .
H8 H 0.852544 0.331477 1.030591 0.057 Uiso 1 1 calc R U . . .
B9 B 0.9188(6) 0.4067(2) 0.9099(7) 0.0506(15) Uani 1 1 d . . . . .
H9 H 1.039942 0.407006 0.974891 0.061 Uiso 1 1 calc R U . . .
B10 B 0.8151(6) 0.4635(2) 0.8508(7) 0.0436(12) Uani 1 1 d . . . . .
H10 H 0.868385 0.500952 0.877217 0.052 Uiso 1 1 calc R U . . .
B11 B 0.6361(6) 0.45278(19) 0.8473(6) 0.0375(11) Uani 1 1 d . . . . .
H11 H 0.570962 0.482996 0.869477 0.045 Uiso 1 1 calc R U . . .
B12 B 0.7956(6) 0.4258(2) 0.9918(6) 0.0468(13) Uani 1 1 d . . . . .
H12 H 0.836547 0.438614 1.109884 0.056 Uiso 1 1 calc R U . . .
B13 B 0.5925(6) 0.36872(19) 0.4758(6) 0.0355(10) Uani 1 1 d . . . . .
B14 B 0.3841(5) 0.40158(17) 0.6039(5) 0.0286(10) 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
B13 C1 C2 113.3(3) . . ?
B13 C1 B6 119.1(3) . . ?
C2 C1 B6 62.2(2) . . ?
B13 C1 B3 113.2(4) . . ?
C2 C1 B3 61.4(3) . . ?
B6 C1 B3 113.7(3) . . ?
B13 C1 B4 122.5(4) . . ?
C2 C1 B4 111.6(4) . . ?
B6 C1 B4 112.6(3) . . ?
B3 C1 B4 62.4(3) . . ?
B13 C1 B5 126.4(4) . . ?
C2 C1 B5 111.4(3) . . ?
B6 C1 B5 61.3(3) . . ?
B3 C1 B5 113.3(3) . . ?
B4 C1 B5 62.0(3) . . ?
B14 C2 C1 114.1(3) . . ?
B14 C2 B11 125.6(3) . . ?
C1 C2 B11 110.0(3) . . ?
B14 C2 B7 124.7(4) . . ?
C1 C2 B7 110.4(3) . . ?
B11 C2 B7 61.9(3) . . ?
B14 C2 B3 115.7(3) . . ?
C1 C2 B3 61.3(3) . . ?
B11 C2 B3 112.6(3) . . ?
B7 C2 B3 61.9(3) . . ?
B14 C2 B6 117.5(3) . . ?
C1 C2 B6 60.5(3) . . ?
B11 C2 B6 61.6(3) . . ?
B7 C2 B6 112.1(3) . . ?
B3 C2 B6 112.1(3) . . ?
C15 C11 C12 121.0(4) . . ?
C15 C11 B13 119.8(4) . . ?
C12 C11 B13 119.2(4) . . ?
C13 C12 C11 112.6(4) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 112.3(5) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 121.6(4) . . ?
C11 C15 B14 120.2(4) . . ?
C16 C15 B14 118.2(4) . . ?
C15 C16 C17 109.7(4) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.6(6) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 S1 C19 100.8(3) . . ?
C21 S1 B14 103.9(2) . . ?
C19 S1 B14 109.3(2) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 B3 C2 57.3(2) . . ?
C1 B3 B8 105.1(4) . . ?
C2 B3 B8 106.0(3) . . ?
C1 B3 B7 105.0(3) . . ?
C2 B3 B7 59.0(3) . . ?
B8 B3 B7 60.8(3) . . ?
C1 B3 B4 58.8(3) . . ?
C2 B3 B4 105.4(3) . . ?
B8 B3 B4 59.9(3) . . ?
B7 B3 B4 108.5(4) . . ?
C1 B3 H3 124.6 . . ?
C2 B3 H3 123.9 . . ?
B8 B3 H3 122.3 . . ?
B7 B3 H3 121.7 . . ?
B4 B3 H3 122.0 . . ?
C1 B4 B8 104.7(4) . . ?
C1 B4 B9 104.9(4) . . ?
B8 B4 B9 59.9(4) . . ?
C1 B4 B5 59.3(3) . . ?
B8 B4 B5 107.9(4) . . ?
B9 B4 B5 59.8(3) . . ?
C1 B4 B3 58.8(3) . . ?
B8 B4 B3 59.4(3) . . ?
B9 B4 B3 107.3(4) . . ?
B5 B4 B3 108.2(4) . . ?
C1 B4 H4 124.3 . . ?
B8 B4 H4 122.7 . . ?
B9 B4 H4 122.7 . . ?
B5 B4 H4 121.2 . . ?
B3 B4 H4 121.8 . . ?
C1 B5 B6 58.7(2) . . ?
C1 B5 B10 104.4(4) . . ?
B6 B5 B10 59.5(3) . . ?
C1 B5 B9 104.5(4) . . ?
B6 B5 B9 107.5(4) . . ?
B10 B5 B9 60.0(3) . . ?
C1 B5 B4 58.7(3) . . ?
B6 B5 B4 107.8(4) . . ?
B10 B5 B4 107.9(4) . . ?
B9 B5 B4 59.9(3) . . ?
C1 B5 H5 124.8 . . ?
B6 B5 H5 121.8 . . ?
B10 B5 H5 122.6 . . ?
B9 B5 H5 122.5 . . ?
B4 B5 H5 121.5 . . ?
C1 B6 C2 57.3(2) . . ?
C1 B6 B10 106.4(3) . . ?
C2 B6 B10 105.9(3) . . ?
C1 B6 B5 60.0(3) . . ?
C2 B6 B5 106.4(3) . . ?
B10 B6 B5 60.7(3) . . ?
C1 B6 B11 104.8(3) . . ?
C2 B6 B11 58.4(3) . . ?
B10 B6 B11 60.6(3) . . ?
B5 B6 B11 109.2(4) . . ?
C1 B6 H6 123.9 . . ?
C2 B6 H6 124.1 . . ?
B10 B6 H6 121.9 . . ?
B5 B6 H6 120.8 . . ?
B11 B6 H6 122.1 . . ?
C2 B7 B11 58.6(3) . . ?
C2 B7 B12 105.2(4) . . ?
B11 B7 B12 60.1(3) . . ?
C2 B7 B3 59.1(3) . . ?
B11 B7 B3 107.6(4) . . ?
B12 B7 B3 107.6(4) . . ?
C2 B7 B8 104.8(4) . . ?
B11 B7 B8 107.8(4) . . ?
B12 B7 B8 60.2(3) . . ?
B3 B7 B8 59.2(3) . . ?
C2 B7 H7 124.3 . . ?
B11 B7 H7 121.6 . . ?
B12 B7 H7 122.2 . . ?
B3 B7 H7 121.9 . . ?
B8 B7 H7 122.6 . . ?
B3 B8 B9 108.5(4) . . ?
B3 B8 B4 60.7(3) . . ?
B9 B8 B4 60.1(4) . . ?
B3 B8 B12 107.6(4) . . ?
B9 B8 B12 59.9(3) . . ?
B4 B8 B12 108.0(4) . . ?
B3 B8 B7 60.0(3) . . ?
B9 B8 B7 107.8(4) . . ?
B4 B8 B7 108.5(4) . . ?
B12 B8 B7 59.4(3) . . ?
B3 B8 H8 121.4 . . ?
B9 B8 H8 121.6 . . ?
B4 B8 H8 121.3 . . ?
B12 B8 H8 122.2 . . ?
B7 B8 H8 121.9 . . ?
B8 B9 B10 108.2(4) . . ?
B8 B9 B4 60.0(3) . . ?
B10 B9 B4 108.2(4) . . ?
B8 B9 B5 108.4(4) . . ?
B10 B9 B5 60.0(3) . . ?
B4 B9 B5 60.3(3) . . ?
B8 B9 B12 60.5(4) . . ?
B10 B9 B12 59.6(3) . . ?
B4 B9 B12 108.4(4) . . ?
B5 B9 B12 108.0(4) . . ?
B8 B9 H9 121.4 . . ?
B10 B9 H9 121.8 . . ?
B4 B9 H9 121.5 . . ?
B5 B9 H9 121.5 . . ?
B12 B9 H9 121.6 . . ?
B6 B10 B12 108.2(4) . . ?
B6 B10 B9 107.7(4) . . ?
B12 B10 B9 60.2(4) . . ?
B6 B10 B5 59.8(3) . . ?
B12 B10 B5 108.4(4) . . ?
B9 B10 B5 59.9(3) . . ?
B6 B10 B11 60.1(3) . . ?
B12 B10 B11 60.1(3) . . ?
B9 B10 B11 108.0(4) . . ?
B5 B10 B11 108.1(3) . . ?
B6 B10 H10 121.8 . . ?
B12 B10 H10 121.4 . . ?
B9 B10 H10 121.9 . . ?
B5 B10 H10 121.6 . . ?
B11 B10 H10 121.7 . . ?
C2 B11 B7 59.5(3) . . ?
C2 B11 B6 60.0(3) . . ?
B7 B11 B6 108.9(4) . . ?
C2 B11 B12 105.9(4) . . ?
B7 B11 B12 60.1(3) . . ?
B6 B11 B12 107.2(4) . . ?
C2 B11 B10 106.1(4) . . ?
B7 B11 B10 108.2(4) . . ?
B6 B11 B10 59.2(3) . . ?
B12 B11 B10 59.7(3) . . ?
C2 B11 H11 123.2 . . ?
B7 B11 H11 121.0 . . ?
B6 B11 H11 121.6 . . ?
B12 B11 H11 122.6 . . ?
B10 B11 H11 122.4 . . ?
B10 B12 B11 60.3(3) . . ?
B10 B12 B7 108.5(4) . . ?
B11 B12 B7 59.8(3) . . ?
B10 B12 B9 60.1(3) . . ?
B11 B12 B9 108.1(4) . . ?
B7 B12 B9 108.3(4) . . ?
B10 B12 B8 107.8(4) . . ?
B11 B12 B8 107.8(4) . . ?
B7 B12 B8 60.4(3) . . ?
B9 B12 B8 59.5(4) . . ?
B10 B12 H12 121.5 . . ?
B11 B12 H12 121.8 . . ?
B7 B12 H12 121.4 . . ?
B9 B12 H12 121.7 . . ?
B8 B12 H12 122.0 . . ?
C11 B13 C1 121.7(4) . . ?
C11 B13 Br1 121.4(3) . . ?
C1 B13 Br1 116.8(3) . . ?
C15 B14 C2 114.9(3) . . ?
C15 B14 S1 100.4(3) . . ?
C2 B14 S1 109.1(3) . . ?
C15 B14 Br2 115.1(3) . . ?
C2 B14 Br2 110.4(3) . . ?
S1 B14 Br2 106.0(2) . . ?
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
Br1 B13 1.917(5) . ?
Br2 B14 2.025(5) . ?
C1 B13 1.564(7) . ?
C1 C2 1.656(6) . ?
C1 B6 1.713(6) . ?
C1 B3 1.725(6) . ?
C1 B4 1.724(6) . ?
C1 B5 1.736(6) . ?
C2 B14 1.619(6) . ?
C2 B11 1.711(6) . ?
C2 B7 1.726(6) . ?
C2 B3 1.728(6) . ?
C2 B6 1.741(6) . ?
C11 C15 1.357(6) . ?
C11 C12 1.532(6) . ?
C11 B13 1.535(7) . ?
C12 C13 1.520(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.518(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.510(6) . ?
C15 B14 1.603(6) . ?
C16 C17 1.535(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.520(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 S1 1.797(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1 C21 1.786(5) . ?
S1 B14 2.014(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
B3 B8 1.762(7) . ?
B3 B7 1.777(8) . ?
B3 B4 1.786(8) . ?
B3 H3 1.1000 . ?
B4 B8 1.772(9) . ?
B4 B9 1.774(8) . ?
B4 B5 1.782(8) . ?
B4 H4 1.1000 . ?
B5 B6 1.758(7) . ?
B5 B10 1.774(9) . ?
B5 B9 1.772(8) . ?
B5 H5 1.1000 . ?
B6 B10 1.752(7) . ?
B6 B11 1.768(7) . ?
B6 H6 1.1000 . ?
B7 B11 1.768(7) . ?
B7 B12 1.773(7) . ?
B7 B8 1.791(8) . ?
B7 H7 1.1000 . ?
B8 B9 1.769(9) . ?
B8 B12 1.787(8) . ?
B8 H8 1.1000 . ?
B9 B10 1.774(8) . ?
B9 B12 1.776(10) . ?
B9 H9 1.1000 . ?
B10 B12 1.766(8) . ?
B10 B11 1.777(8) . ?
B10 H10 1.1000 . ?
B11 B12 1.773(7) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
