#------------------------------------------------------------------------------
#$Date: 2021-11-11 02:06:09 +0200 (Thu, 11 Nov 2021) $
#$Revision: 270590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708788.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_7708788
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            'C10 H28 B12 Br2 S'
_chemical_formula_weight         469.92
_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-2018/3
_audit_update_record
;
2021-10-28 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.808(2)
_cell_angle_beta                 111.709(2)
_cell_angle_gamma                108.033(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2053(6)
_cell_length_b                   10.4663(7)
_cell_length_c                   11.7394(7)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1095.95(12)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29652
_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         2.283
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3147
_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    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0417
_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)+(0.0470P)²+1.7452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3562
_reflns_number_total             3945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03665c2.cif
_cod_data_source_block           3c
_cod_original_cell_volume        1095.94(12)
_cod_database_code               7708788
_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   0.313
_shelx_estimated_absorpt_t_max   0.518
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
S1 S 0.59144(11) 0.37820(8) 0.34541(8) 0.0422(2) Uani 1 1 d . . . . .
Br1 Br 0.88261(5) 0.56925(4) 0.30327(4) 0.05393(15) Uani 1 1 d . . . . .
Br2 Br 0.81962(5) 1.01743(4) 0.60250(4) 0.06625(17) Uani 1 1 d . . . . .
C1 C 0.6245(3) 0.6579(3) 0.3002(3) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.6578(3) 0.8093(3) 0.3796(3) 0.0326(7) Uani 1 1 d . . . . .
C11 C 0.5535(6) 0.2985(4) 0.1947(4) 0.0678(13) Uani 1 1 d . . . . .
H11A H 0.487784 0.333880 0.132326 0.102 Uiso 1 1 calc R U . . .
H11B H 0.645813 0.316866 0.183535 0.102 Uiso 1 1 calc R U . . .
H11C H 0.506703 0.202216 0.187815 0.102 Uiso 1 1 calc R U . . .
C12 C 0.7127(5) 0.2956(4) 0.4407(4) 0.0564(10) Uani 1 1 d . . . . .
H12A H 0.743020 0.328937 0.526294 0.085 Uiso 1 1 calc R U . . .
H12B H 0.660613 0.199381 0.425548 0.085 Uiso 1 1 calc R U . . .
H12C H 0.799722 0.314031 0.421268 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8040(4) 0.6103(3) 0.5204(3) 0.0378(7) Uani 1 1 d . . . . .
H13A H 0.726790 0.580714 0.553137 0.045 Uiso 1 1 calc R U . . .
H13B H 0.873764 0.561988 0.554586 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8884(4) 0.7637(3) 0.5646(3) 0.0369(7) Uani 1 1 d . . . . .
H14A H 0.959853 0.787494 0.524521 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9877(4) 0.7946(4) 0.7043(3) 0.0464(8) Uani 1 1 d . . . . .
H15A H 1.061393 0.749584 0.720247 0.056 Uiso 1 1 calc R U . . .
H15B H 1.041574 0.891583 0.725793 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9050(5) 0.7515(5) 0.7889(3) 0.0568(10) Uani 1 1 d . . . . .
H16A H 0.823258 0.787483 0.766876 0.068 Uiso 1 1 calc R U . . .
H16B H 0.861868 0.653251 0.775755 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0045(6) 0.7996(7) 0.9243(4) 0.0863(16) Uani 1 1 d . . . . .
H17A H 1.086085 0.763543 0.945714 0.104 Uiso 1 1 calc R U . . .
H17B H 1.048005 0.897838 0.936723 0.104 Uiso 1 1 calc R U . . .
C18 C 0.9267(9) 0.7595(9) 1.0110(5) 0.138(3) Uani 1 1 d . . . . .
H18A H 0.997306 0.793683 1.094843 0.206 Uiso 1 1 calc R U . . .
H18B H 0.847449 0.796742 0.992358 0.206 Uiso 1 1 calc R U . . .
H18C H 0.885589 0.662234 1.001363 0.206 Uiso 1 1 calc R U . . .
B3 B 0.5000(4) 0.6763(4) 0.3609(4) 0.0380(8) Uani 1 1 d . . . . .
H3 H 0.482087 0.624018 0.437221 0.046 Uiso 1 1 calc R U . . .
B4 B 0.4371(4) 0.5896(4) 0.2099(4) 0.0418(9) Uani 1 1 d . . . . .
H4 H 0.375271 0.479681 0.186785 0.050 Uiso 1 1 calc R U . . .
B5 B 0.5675(5) 0.6694(4) 0.1453(3) 0.0420(9) Uani 1 1 d . . . . .
H5 H 0.591200 0.612127 0.080481 0.050 Uiso 1 1 calc R U . . .
B6 B 0.7099(4) 0.8073(4) 0.2562(4) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.827126 0.839757 0.265306 0.045 Uiso 1 1 calc R U . . .
B7 B 0.4961(5) 0.8448(4) 0.3458(4) 0.0433(9) Uani 1 1 d . . . . .
H7 H 0.474148 0.902287 0.411684 0.052 Uiso 1 1 calc R U . . .
B8 B 0.3539(5) 0.7057(5) 0.2365(4) 0.0484(10) Uani 1 1 d . . . . .
H8 H 0.238138 0.672049 0.231064 0.058 Uiso 1 1 calc R U . . .
B9 B 0.3954(5) 0.7020(5) 0.1021(4) 0.0498(10) Uani 1 1 d . . . . .
H9 H 0.306435 0.666442 0.008553 0.060 Uiso 1 1 calc R U . . .
B10 B 0.5658(5) 0.8374(4) 0.1309(4) 0.0477(10) Uani 1 1 d . . . . .
H10 H 0.588686 0.890037 0.056305 0.057 Uiso 1 1 calc R U . . .
B11 B 0.6251(5) 0.9242(4) 0.2804(4) 0.0418(9) Uani 1 1 d . . . . .
H11 H 0.687308 1.034021 0.304234 0.050 Uiso 1 1 calc R U . . .
B12 B 0.4319(5) 0.8598(5) 0.1854(4) 0.0514(10) Uani 1 1 d . . . . .
H12 H 0.366882 0.926394 0.145948 0.062 Uiso 1 1 calc R U . . .
B13 B 0.7280(4) 0.5696(4) 0.3732(3) 0.0353(8) Uani 1 1 d . . . . .
B14 B 0.7867(4) 0.8487(4) 0.5120(3) 0.0357(8) 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'
Br Br -0.2901 2.4595 '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'
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
C12 S1 C11 100.0(2) . . ?
C12 S1 B13 102.80(19) . . ?
C11 S1 B13 109.16(19) . . ?
B13 C1 C2 115.8(2) . . ?
B13 C1 B4 124.1(3) . . ?
C2 C1 B4 108.7(2) . . ?
B13 C1 B5 125.5(3) . . ?
C2 C1 B5 109.3(2) . . ?
B4 C1 B5 62.2(2) . . ?
B13 C1 B3 115.3(3) . . ?
C2 C1 B3 59.87(19) . . ?
B4 C1 B3 62.0(2) . . ?
B5 C1 B3 112.9(3) . . ?
B13 C1 B6 118.1(3) . . ?
C2 C1 B6 60.28(19) . . ?
B4 C1 B6 112.4(3) . . ?
B5 C1 B6 62.0(2) . . ?
B3 C1 B6 111.6(2) . . ?
B14 C2 C1 116.2(2) . . ?
B14 C2 B11 123.1(3) . . ?
C1 C2 B11 110.5(2) . . ?
B14 C2 B7 122.5(3) . . ?
C1 C2 B7 111.2(2) . . ?
B11 C2 B7 62.0(2) . . ?
B14 C2 B3 116.6(3) . . ?
C1 C2 B3 60.83(19) . . ?
B11 C2 B3 113.5(3) . . ?
B7 C2 B3 63.0(2) . . ?
B14 C2 B6 116.8(3) . . ?
C1 C2 B6 60.67(19) . . ?
B11 C2 B6 62.4(2) . . ?
B7 C2 B6 113.7(3) . . ?
B3 C2 B6 112.8(2) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 B13 114.2(3) . . ?
C14 C13 H13A 108.7 . . ?
B13 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
B13 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
B14 C14 C15 117.9(3) . . ?
B14 C14 C13 112.2(3) . . ?
C15 C14 C13 112.2(3) . . ?
B14 C14 H14A 104.3 . . ?
C15 C14 H14A 104.3 . . ?
C13 C14 H14A 104.3 . . ?
C16 C15 C14 115.3(3) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 113.0(4) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 114.6(5) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
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 . . ?
C2 B3 C1 59.30(18) . . ?
C2 B3 B4 105.6(3) . . ?
C1 B3 B4 58.6(2) . . ?
C2 B3 B8 105.1(3) . . ?
C1 B3 B8 105.8(3) . . ?
B4 B3 B8 59.9(2) . . ?
C2 B3 B7 58.5(2) . . ?
C1 B3 B7 106.4(3) . . ?
B4 B3 B7 107.5(3) . . ?
B8 B3 B7 59.7(2) . . ?
C2 B3 H3 123.7 . . ?
C1 B3 H3 123.0 . . ?
B4 B3 H3 122.4 . . ?
B8 B3 H3 122.9 . . ?
B7 B3 H3 122.2 . . ?
C1 B4 B8 106.7(3) . . ?
C1 B4 B5 58.9(2) . . ?
B8 B4 B5 109.0(3) . . ?
C1 B4 B9 106.5(3) . . ?
B8 B4 B9 60.5(2) . . ?
B5 B4 B9 60.6(2) . . ?
C1 B4 B3 59.4(2) . . ?
B8 B4 B3 60.1(2) . . ?
B5 B4 B3 108.2(3) . . ?
B9 B4 B3 108.6(3) . . ?
C1 B4 H4 123.5 . . ?
B8 B4 H4 121.5 . . ?
B5 B4 H4 121.3 . . ?
B9 B4 H4 121.6 . . ?
B3 B4 H4 121.4 . . ?
C1 B5 B4 58.9(2) . . ?
C1 B5 B6 59.4(2) . . ?
B4 B5 B6 107.7(3) . . ?
C1 B5 B10 106.2(3) . . ?
B4 B5 B10 107.7(3) . . ?
B6 B5 B10 59.8(2) . . ?
C1 B5 B9 105.8(3) . . ?
B4 B5 B9 59.7(2) . . ?
B6 B5 B9 107.8(3) . . ?
B10 B5 B9 60.1(2) . . ?
C1 B5 H5 123.5 . . ?
B4 B5 H5 121.9 . . ?
B6 B5 H5 121.7 . . ?
B10 B5 H5 122.1 . . ?
B9 B5 H5 122.2 . . ?
C2 B6 C1 59.05(18) . . ?
C2 B6 B10 105.0(3) . . ?
C1 B6 B10 105.7(3) . . ?
C2 B6 B5 105.6(3) . . ?
C1 B6 B5 58.5(2) . . ?
B10 B6 B5 60.1(2) . . ?
C2 B6 B11 58.4(2) . . ?
C1 B6 B11 106.0(3) . . ?
B10 B6 B11 59.6(2) . . ?
B5 B6 B11 107.6(3) . . ?
C2 B6 H6 123.8 . . ?
C1 B6 H6 123.3 . . ?
B10 B6 H6 122.9 . . ?
B5 B6 H6 122.3 . . ?
B11 B6 H6 122.3 . . ?
C2 B7 B11 58.9(2) . . ?
C2 B7 B8 105.1(3) . . ?
B11 B7 B8 107.9(3) . . ?
C2 B7 B12 105.5(3) . . ?
B11 B7 B12 59.9(2) . . ?
B8 B7 B12 60.3(3) . . ?
C2 B7 B3 58.5(2) . . ?
B11 B7 B3 107.3(3) . . ?
B8 B7 B3 59.7(2) . . ?
B12 B7 B3 107.8(3) . . ?
C2 B7 H7 124.3 . . ?
B11 B7 H7 121.8 . . ?
B8 B7 H7 122.2 . . ?
B12 B7 H7 122.1 . . ?
B3 B7 H7 122.0 . . ?
B4 B8 B7 108.3(3) . . ?
B4 B8 B3 60.0(2) . . ?
B7 B8 B3 60.6(2) . . ?
B4 B8 B9 59.8(2) . . ?
B7 B8 B9 107.7(3) . . ?
B3 B8 B9 107.9(3) . . ?
B4 B8 B12 107.5(3) . . ?
B7 B8 B12 60.0(2) . . ?
B3 B8 B12 108.2(3) . . ?
B9 B8 B12 59.5(3) . . ?
B4 B8 H8 121.9 . . ?
B7 B8 H8 121.4 . . ?
B3 B8 H8 121.4 . . ?
B9 B8 H8 122.1 . . ?
B12 B8 H8 122.0 . . ?
B4 B9 B12 108.1(3) . . ?
B4 B9 B10 107.4(3) . . ?
B12 B9 B10 60.3(3) . . ?
B4 B9 B8 59.7(2) . . ?
B12 B9 B8 60.3(3) . . ?
B10 B9 B8 107.9(3) . . ?
B4 B9 B5 59.7(2) . . ?
B12 B9 B5 108.2(3) . . ?
B10 B9 B5 59.7(2) . . ?
B8 B9 B5 107.6(3) . . ?
B4 B9 H9 122.1 . . ?
B12 B9 H9 121.3 . . ?
B10 B9 H9 121.9 . . ?
B8 B9 H9 121.8 . . ?
B5 B9 H9 121.9 . . ?
B11 B10 B6 60.5(2) . . ?
B11 B10 B5 108.2(3) . . ?
B6 B10 B5 60.0(2) . . ?
B11 B10 B9 107.3(3) . . ?
B6 B10 B9 108.0(3) . . ?
B5 B10 B9 60.2(2) . . ?
B11 B10 B12 59.8(2) . . ?
B6 B10 B12 108.3(3) . . ?
B5 B10 B12 108.0(3) . . ?
B9 B10 B12 59.5(3) . . ?
B11 B10 H10 121.8 . . ?
B6 B10 H10 121.4 . . ?
B5 B10 H10 121.6 . . ?
B9 B10 H10 122.1 . . ?
B12 B10 H10 121.9 . . ?
C2 B11 B7 59.0(2) . . ?
C2 B11 B10 105.9(3) . . ?
B7 B11 B10 109.1(3) . . ?
C2 B11 B12 106.0(3) . . ?
B7 B11 B12 60.5(2) . . ?
B10 B11 B12 60.7(3) . . ?
C2 B11 B6 59.14(19) . . ?
B7 B11 B6 108.5(3) . . ?
B10 B11 B6 60.0(2) . . ?
B12 B11 B6 108.6(3) . . ?
C2 B11 H11 124.0 . . ?
B7 B11 H11 121.0 . . ?
B10 B11 H11 121.7 . . ?
B12 B11 H11 121.6 . . ?
B6 B11 H11 121.4 . . ?
B11 B12 B9 107.8(3) . . ?
B11 B12 B7 59.6(2) . . ?
B9 B12 B7 108.0(3) . . ?
B11 B12 B10 59.6(2) . . ?
B9 B12 B10 60.2(3) . . ?
B7 B12 B10 107.5(3) . . ?
B11 B12 B8 107.2(3) . . ?
B9 B12 B8 60.2(3) . . ?
B7 B12 B8 59.7(2) . . ?
B10 B12 B8 107.9(3) . . ?
B11 B12 H12 122.3 . . ?
B9 B12 H12 121.4 . . ?
B7 B12 H12 122.0 . . ?
B10 B12 H12 121.9 . . ?
B8 B12 H12 122.0 . . ?
C13 B13 C1 114.6(3) . . ?
C13 B13 S1 104.5(2) . . ?
C1 B13 S1 106.9(2) . . ?
C13 B13 Br1 111.2(2) . . ?
C1 B13 Br1 111.7(2) . . ?
S1 B13 Br1 107.26(16) . . ?
C14 B14 C2 122.8(3) . . ?
C14 B14 Br2 121.2(3) . . ?
C2 B14 Br2 115.8(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
S1 C12 1.788(4) . ?
S1 C11 1.796(4) . ?
S1 B13 1.994(4) . ?
Br1 B13 2.031(4) . ?
Br2 B14 1.917(4) . ?
C1 B13 1.631(5) . ?
C1 C2 1.699(4) . ?
C1 B4 1.710(5) . ?
C1 B5 1.710(5) . ?
C1 B3 1.725(5) . ?
C1 B6 1.727(5) . ?
C2 B14 1.565(5) . ?
C2 B11 1.707(5) . ?
C2 B7 1.708(5) . ?
C2 B3 1.709(5) . ?
C2 B6 1.720(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.542(5) . ?
C13 B13 1.597(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 B14 1.537(5) . ?
C14 C15 1.541(5) . ?
C14 H14A 0.9800 . ?
C15 C16 1.516(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.510(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.499(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B3 B4 1.769(5) . ?
B3 B8 1.771(6) . ?
B3 B7 1.786(6) . ?
B3 H3 1.1000 . ?
B4 B8 1.766(6) . ?
B4 B5 1.766(6) . ?
B4 B9 1.767(6) . ?
B4 H4 1.1000 . ?
B5 B6 1.771(6) . ?
B5 B10 1.774(6) . ?
B5 B9 1.782(6) . ?
B5 H5 1.1000 . ?
B6 B10 1.768(6) . ?
B6 B11 1.777(5) . ?
B6 H6 1.1000 . ?
B7 B11 1.760(6) . ?
B7 B8 1.770(6) . ?
B7 B12 1.776(6) . ?
B7 H7 1.1000 . ?
B8 B9 1.781(6) . ?
B8 B12 1.783(7) . ?
B8 H8 1.1000 . ?
B9 B12 1.768(6) . ?
B9 B10 1.781(7) . ?
B9 H9 1.1000 . ?
B10 B11 1.762(6) . ?
B10 B12 1.781(7) . ?
B10 H10 1.1000 . ?
B11 B12 1.765(6) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
