# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2104196'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H22 B12 Br2 S2'
_chemical_formula_weight         447.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.0965(6)
_cell_length_b                   10.4041(5)
_cell_length_c                   14.1531(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.845(3)
_cell_angle_gamma                90
_cell_volume                     1900.06(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    342
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.468
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21439
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.515
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2278
_reflns_number_gt                2011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+2.4390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2278
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.15550(2) 1.10150(2) 0.63662(2) 0.04714(11) Uani 1 1 d . . . . .
S2 S 0.39694(4) 1.08654(6) 0.61955(4) 0.04513(16) Uani 1 1 d . . . . .
C1 C 0.26150(14) 0.86599(18) 0.55985(12) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.3846(2) 1.2562(3) 0.6131(2) 0.0665(8) Uani 1 1 d . . . . .
H11A H 0.371140 1.282407 0.547097 0.100 Uiso 1 1 calc R U . . .
H11B H 0.447781 1.295165 0.644654 0.100 Uiso 1 1 calc R U . . .
H11C H 0.328368 1.282757 0.644003 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4092(2) 1.0574(3) 0.7453(2) 0.0685(8) Uani 1 1 d . . . . .
H12A H 0.401398 0.967187 0.756307 0.103 Uiso 1 1 calc R U . . .
H12B H 0.356527 1.104237 0.770313 0.103 Uiso 1 1 calc R U . . .
H12C H 0.476292 1.085221 0.776983 0.103 Uiso 1 1 calc R U . . .
B3 B 0.2027(2) 0.7388(2) 0.60433(18) 0.0434(6) Uani 1 1 d . . . . .
H3 H 0.172225 0.740474 0.672096 0.052 Uiso 1 1 d R U . . .
B4 B 0.3376(2) 0.7386(3) 0.60305(18) 0.0464(6) Uani 1 1 d . . . . .
H4 H 0.394376 0.740190 0.670023 0.056 Uiso 1 1 d R U . . .
B5 B 0.35896(18) 0.8215(2) 0.49863(16) 0.0348(5) Uani 1 1 d . . . . .
H5 H 0.429782 0.877984 0.497814 0.042 Uiso 1 1 d R U . . .
B6 B 0.2622(3) 0.6007(3) 0.5640(3) 0.0633(9) Uani 1 1 d . . . . .
H6 H 0.270195 0.510744 0.605497 0.076 Uiso 1 1 d R U . . .
B7 B 0.1402(3) 0.6534(3) 0.5009(2) 0.0552(7) Uani 1 1 d . . . . .
H7 H 0.068688 0.598096 0.501388 0.066 Uiso 1 1 d R U . . .
B8 B 0.26097(15) 1.0243(2) 0.56348(15) 0.0296(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B8 2.028(2) . ?
S2 C11 1.773(3) . ?
S2 C12 1.786(3) . ?
S2 B8 1.933(2) . ?
C1 B8 1.648(3) . ?
C1 C1 1.669(3) 2_556 ?
C1 B3 1.705(3) . ?
C1 B4 1.708(3) . ?
C1 B5 1.715(3) 2_556 ?
C1 B5 1.724(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B3 B5 1.764(3) 2_556 ?
B3 B4 1.771(4) . ?
B3 B6 1.774(4) . ?
B3 B7 1.786(4) . ?
B3 H3 1.1000 . ?
B4 B5 1.774(3) . ?
B4 B6 1.776(5) . ?
B4 B7 1.784(4) 2_556 ?
B4 H4 1.0999 . ?
B5 B7 1.749(4) 2_556 ?
B5 H5 1.1000 . ?
B6 B7 1.778(5) . ?
B6 B7 1.784(4) 2_556 ?
B6 B6 1.786(7) 2_556 ?
B6 H6 1.1000 . ?
B7 H7 1.1001 . ?
B8 B8 1.770(4) 2_556 ?

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
C11 S2 C12 102.25(15) . . ?
C11 S2 B8 104.06(12) . . ?
C12 S2 B8 105.79(12) . . ?
B8 C1 C1 91.75(9) . 2_556 ?
B8 C1 B3 139.45(16) . . ?
C1 C1 B3 111.11(13) 2_556 . ?
B8 C1 B4 140.34(17) . . ?
C1 C1 B4 110.87(13) 2_556 . ?
B3 C1 B4 62.52(15) . . ?
B8 C1 B5 106.06(15) . 2_556 ?
C1 C1 B5 61.23(13) 2_556 2_556 ?
B3 C1 B5 62.10(14) . 2_556 ?
B4 C1 B5 113.31(17) . 2_556 ?
B8 C1 B5 106.95(15) . . ?
C1 C1 B5 60.70(13) 2_556 . ?
B3 C1 B5 113.38(16) . . ?
B4 C1 B5 62.24(13) . . ?
B5 C1 B5 112.56(15) 2_556 . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 B3 B5 59.23(12) . 2_556 ?
C1 B3 B4 58.81(13) . . ?
B5 B3 B4 107.97(16) 2_556 . ?
C1 B3 B6 105.00(18) . . ?
B5 B3 B6 107.06(19) 2_556 . ?
B4 B3 B6 60.12(18) . . ?
C1 B3 B7 104.84(16) . . ?
B5 B3 B7 59.01(15) 2_556 . ?
B4 B3 B7 108.02(19) . . ?
B6 B3 B7 59.92(19) . . ?
C1 B3 H3 124.3 . . ?
B5 B3 H3 122.0 2_556 . ?
B4 B3 H3 121.3 . . ?
B6 B3 H3 122.5 . . ?
B7 B3 H3 122.6 . . ?
C1 B4 B3 58.67(13) . . ?
C1 B4 B5 59.34(12) . . ?
B3 B4 B5 107.92(17) . . ?
C1 B4 B6 104.8(2) . . ?
B3 B4 B6 60.04(17) . . ?
B5 B4 B6 106.98(19) . . ?
C1 B4 B7 104.94(17) . 2_556 ?
B3 B4 B7 108.2(2) . 2_556 ?
B5 B4 B7 58.89(14) . 2_556 ?
B6 B4 B7 60.14(17) . 2_556 ?
C1 B4 H4 124.3 . . ?
B3 B4 H4 121.3 . . ?
B5 B4 H4 122.1 . . ?
B6 B4 H4 122.5 . . ?
B7 B4 H4 122.5 2_556 . ?
C1 B5 C1 58.07(12) 2_556 . ?
C1 B5 B7 106.05(19) 2_556 2_556 ?
C1 B5 B7 105.76(17) . 2_556 ?
C1 B5 B3 58.67(13) 2_556 2_556 ?
C1 B5 B3 105.82(16) . 2_556 ?
B7 B5 B3 61.12(16) 2_556 2_556 ?
C1 B5 B4 105.70(16) 2_556 . ?
C1 B5 B4 58.43(12) . . ?
B7 B5 B4 60.84(15) 2_556 . ?
B3 B5 B4 109.65(18) 2_556 . ?
C1 B5 H5 123.9 2_556 . ?
C1 B5 H5 124.0 . . ?
B7 B5 H5 122.0 2_556 . ?
B3 B5 H5 121.3 2_556 . ?
B4 B5 H5 121.4 . . ?
B3 B6 B4 59.84(15) . . ?
B3 B6 B7 60.37(17) . . ?
B4 B6 B7 108.15(18) . . ?
B3 B6 B7 108.05(19) . 2_556 ?
B4 B6 B7 60.15(17) . 2_556 ?
B7 B6 B7 107.9(2) . 2_556 ?
B3 B6 B6 108.3(2) . 2_556 ?
B4 B6 B6 108.00(19) . 2_556 ?
B7 B6 B6 60.1(2) . 2_556 ?
B7 B6 B6 59.8(2) 2_556 2_556 ?
B3 B6 H6 121.6 . . ?
B4 B6 H6 121.6 . . ?
B7 B6 H6 121.7 . . ?
B7 B6 H6 121.7 2_556 . ?
B6 B6 H6 121.7 2_556 . ?
B5 B7 B6 107.6(2) 2_556 . ?
B5 B7 B6 107.73(18) 2_556 2_556 ?
B6 B7 B6 60.2(2) . 2_556 ?
B5 B7 B4 60.27(14) 2_556 2_556 ?
B6 B7 B4 108.0(2) . 2_556 ?
B6 B7 B4 59.72(17) 2_556 2_556 ?
B5 B7 B3 59.87(14) 2_556 . ?
B6 B7 B3 59.71(17) . . ?
B6 B7 B3 107.9(2) 2_556 . ?
B4 B7 B3 108.20(17) 2_556 . ?
B5 B7 H7 121.8 2_556 . ?
B6 B7 H7 121.9 . . ?
B6 B7 H7 121.9 2_556 . ?
B4 B7 H7 121.6 2_556 . ?
B3 B7 H7 121.7 . . ?
C1 B8 B8 88.24(9) . 2_556 ?
C1 B8 S2 109.81(13) . . ?
B8 B8 S2 113.27(15) 2_556 . ?
C1 B8 Br1 114.73(13) . . ?
B8 B8 Br1 120.76(15) 2_556 . ?
S2 B8 Br1 108.54(10) . . ?

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
B8 C1 B3 B5 82.1(2) . . . 2_556 ?
C1 C1 B3 B5 -38.00(16) 2_556 . . 2_556 ?
B4 C1 B3 B5 -141.28(17) . . . 2_556 ?
B5 C1 B3 B5 -104.13(16) . . . 2_556 ?
B8 C1 B3 B4 -136.6(3) . . . . ?
C1 C1 B3 B4 103.28(18) 2_556 . . . ?
B5 C1 B3 B4 141.28(17) 2_556 . . . ?
B5 C1 B3 B4 37.15(17) . . . . ?
B8 C1 B3 B6 -176.7(2) . . . . ?
C1 C1 B3 B6 63.2(2) 2_556 . . . ?
B4 C1 B3 B6 -40.09(19) . . . . ?
B5 C1 B3 B6 101.2(2) 2_556 . . . ?
B5 C1 B3 B6 -2.9(2) . . . . ?
B8 C1 B3 B7 121.1(2) . . . . ?
C1 C1 B3 B7 0.9(2) 2_556 . . . ?
B4 C1 B3 B7 -102.3(2) . . . . ?
B5 C1 B3 B7 38.95(17) 2_556 . . . ?
B5 C1 B3 B7 -65.2(2) . . . . ?
B8 C1 B4 B3 135.6(3) . . . . ?
C1 C1 B4 B3 -103.65(17) 2_556 . . . ?
B5 C1 B4 B3 -37.01(16) 2_556 . . . ?
B5 C1 B4 B3 -141.21(18) . . . . ?
B8 C1 B4 B5 -83.2(2) . . . . ?
C1 C1 B4 B5 37.56(17) 2_556 . . . ?
B3 C1 B4 B5 141.21(18) . . . . ?
B5 C1 B4 B5 104.20(16) 2_556 . . . ?
B8 C1 B4 B6 175.6(2) . . . . ?
C1 C1 B4 B6 -63.6(2) 2_556 . . . ?
B3 C1 B4 B6 40.01(17) . . . . ?
B5 C1 B4 B6 3.0(2) 2_556 . . . ?
B5 C1 B4 B6 -101.20(19) . . . . ?
B8 C1 B4 B7 -121.9(3) . . . 2_556 ?
C1 C1 B4 B7 -1.2(2) 2_556 . . 2_556 ?
B3 C1 B4 B7 102.5(2) . . . 2_556 ?
B5 C1 B4 B7 65.5(2) 2_556 . . 2_556 ?
B5 C1 B4 B7 -38.75(18) . . . 2_556 ?
B5 B3 B4 C1 34.40(15) 2_556 . . . ?
B6 B3 B4 C1 134.16(19) . . . . ?
B7 B3 B4 C1 96.78(18) . . . . ?
C1 B3 B4 B5 -34.49(15) . . . . ?
B5 B3 B4 B5 -0.1(2) 2_556 . . . ?
B6 B3 B4 B5 99.7(2) . . . . ?
B7 B3 B4 B5 62.3(2) . . . . ?
C1 B3 B4 B6 -134.16(19) . . . . ?
B5 B3 B4 B6 -99.8(2) 2_556 . . . ?
B7 B3 B4 B6 -37.38(19) . . . . ?
C1 B3 B4 B7 -96.76(17) . . . 2_556 ?
B5 B3 B4 B7 -62.4(2) 2_556 . . 2_556 ?
B6 B3 B4 B7 37.39(18) . . . 2_556 ?
B7 B3 B4 B7 0.0(2) . . . 2_556 ?
B8 C1 B5 C1 -82.27(12) . . . 2_556 ?
B3 C1 B5 C1 101.96(16) . . . 2_556 ?
B4 C1 B5 C1 139.22(15) . . . 2_556 ?
B5 C1 B5 C1 33.8(2) 2_556 . . 2_556 ?
B8 C1 B5 B7 178.36(17) . . . 2_556 ?
C1 C1 B5 B7 -99.36(17) 2_556 . . 2_556 ?
B3 C1 B5 B7 2.6(2) . . . 2_556 ?
B4 C1 B5 B7 39.86(19) . . . 2_556 ?
B5 C1 B5 B7 -65.5(2) 2_556 . . 2_556 ?
B8 C1 B5 B3 -117.84(17) . . . 2_556 ?
C1 C1 B5 B3 -35.57(12) 2_556 . . 2_556 ?
B3 C1 B5 B3 66.4(2) . . . 2_556 ?
B4 C1 B5 B3 103.65(19) . . . 2_556 ?
B5 C1 B5 B3 -1.7(2) 2_556 . . 2_556 ?
B8 C1 B5 B4 138.50(18) . . . . ?
C1 C1 B5 B4 -139.22(15) 2_556 . . . ?
B3 C1 B5 B4 -37.26(18) . . . . ?
B5 C1 B5 B4 -105.40(18) 2_556 . . . ?
C1 B4 B5 C1 -35.15(13) . . . 2_556 ?
B3 B4 B5 C1 -0.9(2) . . . 2_556 ?
B6 B4 B5 C1 62.3(2) . . . 2_556 ?
B7 B4 B5 C1 99.91(19) 2_556 . . 2_556 ?
B3 B4 B5 C1 34.22(15) . . . . ?
B6 B4 B5 C1 97.5(2) . . . . ?
B7 B4 B5 C1 135.1(2) 2_556 . . . ?
C1 B4 B5 B7 -135.1(2) . . . 2_556 ?
B3 B4 B5 B7 -100.8(2) . . . 2_556 ?
B6 B4 B5 B7 -37.6(2) . . . 2_556 ?
C1 B4 B5 B3 -96.91(17) . . . 2_556 ?
B3 B4 B5 B3 -62.7(2) . . . 2_556 ?
B6 B4 B5 B3 0.6(2) . . . 2_556 ?
B7 B4 B5 B3 38.15(19) 2_556 . . 2_556 ?
C1 B3 B6 B4 39.45(17) . . . . ?
B5 B3 B6 B4 101.30(19) 2_556 . . . ?
B7 B3 B6 B4 138.15(19) . . . . ?
C1 B3 B6 B7 -98.70(18) . . . . ?
B5 B3 B6 B7 -36.86(18) 2_556 . . . ?
B4 B3 B6 B7 -138.15(19) . . . . ?
C1 B3 B6 B7 2.1(3) . . . 2_556 ?
B5 B3 B6 B7 63.9(3) 2_556 . . 2_556 ?
B4 B3 B6 B7 -37.4(2) . . . 2_556 ?
B7 B3 B6 B7 100.8(2) . . . 2_556 ?
C1 B3 B6 B6 -61.2(3) . . . 2_556 ?
B5 B3 B6 B6 0.7(3) 2_556 . . 2_556 ?
B4 B3 B6 B6 -100.6(3) . . . 2_556 ?
B7 B3 B6 B6 37.5(3) . . . 2_556 ?
C1 B4 B6 B3 -39.34(15) . . . . ?
B5 B4 B6 B3 -101.26(18) . . . . ?
B7 B4 B6 B3 -138.3(2) 2_556 . . . ?
C1 B4 B6 B7 -1.7(2) . . . . ?
B3 B4 B6 B7 37.61(18) . . . . ?
B5 B4 B6 B7 -63.7(2) . . . . ?
B7 B4 B6 B7 -100.7(2) 2_556 . . . ?
C1 B4 B6 B7 98.95(19) . . . 2_556 ?
B3 B4 B6 B7 138.3(2) . . . 2_556 ?
B5 B4 B6 B7 37.04(18) . . . 2_556 ?
C1 B4 B6 B6 61.8(3) . . . 2_556 ?
B3 B4 B6 B6 101.1(3) . . . 2_556 ?
B5 B4 B6 B6 -0.1(3) . . . 2_556 ?
B7 B4 B6 B6 -37.2(2) 2_556 . . 2_556 ?
B3 B6 B7 B5 37.36(17) . . . 2_556 ?
B4 B6 B7 B5 0.0(3) . . . 2_556 ?
B7 B6 B7 B5 -63.6(2) 2_556 . . 2_556 ?
B6 B6 B7 B5 -100.76(18) 2_556 . . 2_556 ?
B3 B6 B7 B6 138.12(17) . . . 2_556 ?
B4 B6 B7 B6 100.7(2) . . . 2_556 ?
B7 B6 B7 B6 37.1(2) 2_556 . . 2_556 ?
B3 B6 B7 B4 100.99(19) . . . 2_556 ?
B4 B6 B7 B4 63.6(3) . . . 2_556 ?
B7 B6 B7 B4 0.0(3) 2_556 . . 2_556 ?
B6 B6 B7 B4 -37.13(15) 2_556 . . 2_556 ?
B4 B6 B7 B3 -37.37(18) . . . . ?
B7 B6 B7 B3 -101.0(2) 2_556 . . . ?
B6 B6 B7 B3 -138.12(17) 2_556 . . . ?
C1 B3 B7 B5 -39.05(16) . . . 2_556 ?
B4 B3 B7 B5 -100.55(18) . . . 2_556 ?
B6 B3 B7 B5 -138.0(2) . . . 2_556 ?
C1 B3 B7 B6 99.0(2) . . . . ?
B5 B3 B7 B6 138.0(2) 2_556 . . . ?
B4 B3 B7 B6 37.47(18) . . . . ?
C1 B3 B7 B6 61.5(2) . . . 2_556 ?
B5 B3 B7 B6 100.5(2) 2_556 . . 2_556 ?
B4 B3 B7 B6 0.0(2) . . . 2_556 ?
B6 B3 B7 B6 -37.48(19) . . . 2_556 ?
C1 B3 B7 B4 -1.7(3) . . . 2_556 ?
B5 B3 B7 B4 37.39(18) 2_556 . . 2_556 ?
B4 B3 B7 B4 -63.2(2) . . . 2_556 ?
B6 B3 B7 B4 -100.6(2) . . . 2_556 ?
C1 C1 B8 B8 -1.04(18) 2_556 . . 2_556 ?
B3 C1 B8 B8 -127.2(2) . . . 2_556 ?
B4 C1 B8 B8 125.5(2) . . . 2_556 ?
B5 C1 B8 B8 -61.55(17) 2_556 . . 2_556 ?
B5 C1 B8 B8 58.79(18) . . . 2_556 ?
C1 C1 B8 S2 -115.18(15) 2_556 . . . ?
B3 C1 B8 S2 118.7(2) . . . . ?
B4 C1 B8 S2 11.4(3) . . . . ?
B5 C1 B8 S2 -175.69(12) 2_556 . . . ?
B5 C1 B8 S2 -55.35(16) . . . . ?
C1 C1 B8 Br1 122.28(15) 2_556 . . . ?
B3 C1 B8 Br1 -3.9(3) . . . . ?
B4 C1 B8 Br1 -111.2(2) . . . . ?
B5 C1 B8 Br1 61.76(16) 2_556 . . . ?
B5 C1 B8 Br1 -177.89(12) . . . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.055



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2104201'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H46 B12 Br2 Si4'
_chemical_formula_weight         664.45

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2458(3)
_cell_length_b                   13.6832(5)
_cell_length_c                   14.5973(5)
_cell_angle_alpha                75.7550(10)
_cell_angle_beta                 85.9640(10)
_cell_angle_gamma                87.7300(10)
_cell_volume                     1785.04(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    429
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    4.216
_shelx_estimated_absorpt_T_min   0.227
_shelx_estimated_absorpt_T_max   0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2087
_exptl_absorpt_correction_T_max  0.7531
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36123
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         68.420
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6401
_reflns_number_gt                6281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+0.7885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0197(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6401
_refine_ls_number_parameters     350
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.78039(4) 0.03397(2) 0.43139(3) 0.0690(2) Uani 0.9334(16) 1 d D . P A 3
C15 C 1.0350(12) 0.1951(12) 0.3758(10) 0.077(2) Uani 0.9334(16) 1 d D . P A 3
H15A H 1.028516 0.200028 0.309510 0.115 Uiso 0.9334(16) 1 calc R U P A 3
H15B H 1.080847 0.253924 0.384010 0.115 Uiso 0.9334(16) 1 calc R U P A 3
H15C H 1.091386 0.136068 0.403224 0.115 Uiso 0.9334(16) 1 calc R U P A 3
Br1' Br 1.0587(19) 0.2021(19) 0.3522(16) 0.077(2) Uani 0.0666(16) 1 d D . P A 4
C15' C 0.843(7) 0.064(2) 0.414(3) 0.0690(2) Uani 0.0666(16) 1 d D . P A 4
H15D H 0.830908 0.069771 0.348331 0.103 Uiso 0.0666(16) 1 calc R U P A 4
H15E H 0.929833 0.025819 0.432464 0.103 Uiso 0.0666(16) 1 calc R U P A 4
H15F H 0.761038 0.031249 0.451372 0.103 Uiso 0.0666(16) 1 calc R U P A 4
Si1 Si 0.85606(7) 0.18659(5) 0.43344(5) 0.0472(2) Uani 1 1 d D . . . .
Si2 Si 0.52607(7) 0.24353(5) 0.40914(5) 0.0452(2) Uani 1 1 d D . . . .
Si3 Si 0.75628(12) 0.06668(6) 0.13341(6) 0.0676(3) Uani 1 1 d . . . . .
Si4 Si 0.52928(10) 0.26094(6) 0.06456(5) 0.0627(3) Uani 1 1 d . . . . .
C1 C 0.7961(2) 0.48595(16) 0.33136(15) 0.0366(4) Uani 1 1 d . . . . .
C2 C 0.8659(3) 0.47951(17) 0.22446(15) 0.0400(5) Uani 1 1 d . . . . .
C11 C 0.7057(3) 0.3946(2) 0.50606(17) 0.0534(6) Uani 1 1 d . . . . .
H11A H 0.635939 0.448361 0.506548 0.080 Uiso 1 1 calc R U . . .
H11B H 0.793577 0.409031 0.530972 0.080 Uiso 1 1 calc R U . . .
H11C H 0.667443 0.332529 0.544449 0.080 Uiso 1 1 calc R U . . .
C12 C 0.9449(4) 0.3634(3) 0.1053(2) 0.0755(10) Uani 1 1 d . . . . .
H12A H 0.934321 0.296580 0.097293 0.113 Uiso 1 1 calc R U . . .
H12B H 1.045669 0.375308 0.109324 0.113 Uiso 1 1 calc R U . . .
H12C H 0.908048 0.411754 0.052196 0.113 Uiso 1 1 calc R U . . .
C13 C 0.7209(2) 0.28523(15) 0.36799(14) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.7608(2) 0.29263(15) 0.26161(14) 0.0336(4) Uani 1 1 d . . . . .
C16 C 0.8796(6) 0.1774(3) 0.5613(3) 0.0925(13) Uani 1 1 d D . . . .
H16A H 0.919619 0.238767 0.568062 0.139 Uiso 1 1 calc R U . . .
H16B H 0.944017 0.121767 0.585498 0.139 Uiso 1 1 calc R U . . .
H16C H 0.787104 0.167090 0.596085 0.139 Uiso 1 1 calc R U . . .
C17 C 0.4839(18) 0.1805(11) 0.5352(6) 0.079(2) Uani 0.9214(17) 1 d D . P B 1
H17A H 0.380676 0.179624 0.548295 0.119 Uiso 0.9214(17) 1 calc R U P B 1
H17B H 0.526996 0.216688 0.574567 0.119 Uiso 0.9214(17) 1 calc R U P B 1
H17C H 0.522148 0.112603 0.548117 0.119 Uiso 0.9214(17) 1 calc R U P B 1
Br2 Br 0.38600(3) 0.38371(3) 0.37899(3) 0.0689(2) Uani 0.9214(17) 1 d D . P B 1
C17' C 0.405(5) 0.3623(17) 0.349(4) 0.0689(2) Uani 0.0786(17) 1 d D . P B 2
H17D H 0.428784 0.419479 0.371652 0.103 Uiso 0.0786(17) 1 calc R U P B 2
H17E H 0.423434 0.377198 0.281440 0.103 Uiso 0.0786(17) 1 calc R U P B 2
H17F H 0.304315 0.347604 0.364661 0.103 Uiso 0.0786(17) 1 calc R U P B 2
Br2' Br 0.497(2) 0.1843(14) 0.5586(8) 0.079(2) Uani 0.0786(17) 1 d D . P B 2
C18 C 0.4440(3) 0.1579(2) 0.3459(2) 0.0563(6) Uani 1 1 d D . . . .
H18A H 0.460036 0.184147 0.278780 0.084 Uiso 1 1 calc R U . . .
H18B H 0.488284 0.091935 0.364097 0.084 Uiso 1 1 calc R U . . .
H18C H 0.341727 0.153834 0.362409 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7126(2) 0.23524(16) 0.20918(15) 0.0385(5) Uani 1 1 d . . . . .
C20 C 0.6725(3) 0.19151(18) 0.14613(17) 0.0486(6) Uani 1 1 d . . . . .
C21 C 0.9424(5) 0.0479(4) 0.1800(4) 0.0993(14) Uani 1 1 d . . . . .
H21A H 0.988057 -0.011143 0.165337 0.149 Uiso 1 1 calc R U . . .
H21B H 0.934577 0.039455 0.247430 0.149 Uiso 1 1 calc R U . . .
H21C H 0.999637 0.105698 0.151099 0.149 Uiso 1 1 calc R U . . .
C22 C 0.6344(6) -0.0362(2) 0.2001(3) 0.0917(13) Uani 1 1 d . . . . .
H22A H 0.540653 -0.026519 0.174347 0.138 Uiso 1 1 calc R U . . .
H22B H 0.624680 -0.034714 0.265647 0.138 Uiso 1 1 calc R U . . .
H22C H 0.675144 -0.100285 0.194525 0.138 Uiso 1 1 calc R U . . .
C23 C 0.7721(6) 0.0645(4) 0.0043(3) 0.1031(15) Uani 1 1 d . . . . .
H23A H 0.678192 0.076739 -0.021028 0.155 Uiso 1 1 calc R U . . .
H23B H 0.809212 -0.000261 -0.001779 0.155 Uiso 1 1 calc R U . . .
H23C H 0.836851 0.115927 -0.029897 0.155 Uiso 1 1 calc R U . . .
C24 C 0.4480(6) 0.3714(3) 0.1069(3) 0.0946(14) Uani 1 1 d . . . . .
H24A H 0.523169 0.416993 0.109248 0.142 Uiso 1 1 calc R U . . .
H24B H 0.401719 0.347845 0.169034 0.142 Uiso 1 1 calc R U . . .
H24C H 0.377735 0.405641 0.064126 0.142 Uiso 1 1 calc R U . . .
C25 C 0.3815(5) 0.1721(3) 0.0610(3) 0.0911(13) Uani 1 1 d . . . . .
H25A H 0.312515 0.205782 0.016883 0.137 Uiso 1 1 calc R U . . .
H25B H 0.333629 0.150543 0.122852 0.137 Uiso 1 1 calc R U . . .
H25C H 0.422641 0.114420 0.041316 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6193(6) 0.3103(4) -0.0562(3) 0.1053(16) Uani 1 1 d . . . . .
H26A H 0.548180 0.343650 -0.098813 0.158 Uiso 1 1 calc R U . . .
H26B H 0.663634 0.255195 -0.078654 0.158 Uiso 1 1 calc R U . . .
H26C H 0.692093 0.357203 -0.053014 0.158 Uiso 1 1 calc R U . . .
B3 B 0.7002(3) 0.5385(2) 0.23434(19) 0.0450(6) Uani 1 1 d . . . . .
H3 H 0.597031 0.509283 0.220200 0.054 Uiso 1 1 calc R U . . .
B4 B 0.7133(4) 0.6014(2) 0.3272(2) 0.0505(6) Uani 1 1 d . . . . .
H4 H 0.618546 0.613787 0.373289 0.061 Uiso 1 1 calc R U . . .
B5 B 0.8871(3) 0.5738(2) 0.3715(2) 0.0490(6) Uani 1 1 d . . . . .
H5 H 0.904682 0.568244 0.446332 0.059 Uiso 1 1 calc R U . . .
B6 B 0.9805(3) 0.4927(2) 0.3075(2) 0.0465(6) Uani 1 1 d . . . . .
H6 H 1.057828 0.433612 0.340764 0.056 Uiso 1 1 calc R U . . .
B7 B 0.8324(4) 0.5894(2) 0.1423(2) 0.0565(8) Uani 1 1 d . . . . .
H7 H 0.814746 0.593944 0.067602 0.068 Uiso 1 1 calc R U . . .
B8 B 0.7378(4) 0.6686(2) 0.2061(3) 0.0621(9) Uani 1 1 d . . . . .
H8 H 0.657800 0.725527 0.172765 0.075 Uiso 1 1 calc R U . . .
B9 B 0.8538(4) 0.6911(2) 0.2911(3) 0.0620(8) Uani 1 1 d . . . . .
H9 H 0.849987 0.762616 0.312919 0.074 Uiso 1 1 calc R U . . .
B10 B 1.0196(4) 0.6231(3) 0.2797(3) 0.0603(8) Uani 1 1 d . . . . .
H10 H 1.123979 0.649909 0.294532 0.072 Uiso 1 1 calc R U . . .
B11 B 1.0056(4) 0.5611(2) 0.1871(2) 0.0568(7) Uani 1 1 d . . . . .
H11 H 1.100316 0.547235 0.141619 0.068 Uiso 1 1 calc R U . . .
B12 B 0.9262(5) 0.6833(2) 0.1773(3) 0.0667(9) Uani 1 1 d . . . . .
H12 H 0.969414 0.750050 0.125608 0.080 Uiso 1 1 calc R U . . .
B13 B 0.7384(3) 0.38450(19) 0.40197(16) 0.0359(5) Uani 1 1 d . . . . .
B14 B 0.8585(3) 0.3743(2) 0.19806(18) 0.0419(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si1 2.2363(8) . ?
C15 Si1 1.797(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Br1' Si1 2.135(13) . ?
C15' Si1 1.773(19) . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
Si1 C16 1.867(3) . ?
Si1 C13 1.922(2) . ?
Si2 C17 1.851(10) . ?
Si2 C18 1.871(3) . ?
Si2 C13 1.922(2) . ?
Si2 C17' 1.99(2) . ?
Si2 Br2' 2.134(12) . ?
Si2 Br2 2.2401(8) . ?
Si3 C22 1.870(4) . ?
Si3 C21 1.880(5) . ?
Si3 C23 1.887(4) . ?
Si3 C20 1.893(3) . ?
Si4 C26 1.873(4) . ?
Si4 C25 1.877(4) . ?
Si4 C24 1.880(4) . ?
Si4 C20 1.908(3) . ?
C1 B13 1.597(3) . ?
C1 C2 1.668(3) . ?
C1 B3 1.713(3) . ?
C1 B4 1.717(3) . ?
C1 B6 1.718(3) . ?
C1 B5 1.729(3) . ?
C2 B14 1.585(3) . ?
C2 B7 1.710(4) . ?
C2 B11 1.711(3) . ?
C2 B6 1.711(3) . ?
C2 B3 1.717(4) . ?
C11 B13 1.567(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 B14 1.559(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.550(3) . ?
C13 B13 1.574(3) . ?
C14 C19 1.331(3) . ?
C14 B14 1.541(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.296(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
B3 B8 1.769(4) . ?
B3 B7 1.778(4) . ?
B3 B4 1.789(4) . ?
B3 H3 1.1000 . ?
B4 B5 1.766(4) . ?
B4 B9 1.784(5) . ?
B4 B8 1.784(5) . ?
B4 H4 1.1000 . ?
B5 B9 1.770(4) . ?
B5 B10 1.772(5) . ?
B5 B6 1.780(4) . ?
B5 H5 1.1000 . ?
B6 B10 1.776(4) . ?
B6 B11 1.780(4) . ?
B6 H6 1.1000 . ?
B7 B8 1.764(5) . ?
B7 B11 1.765(5) . ?
B7 B12 1.772(4) . ?
B7 H7 1.1000 . ?
B8 B12 1.770(6) . ?
B8 B9 1.784(4) . ?
B8 H8 1.1000 . ?
B9 B12 1.773(6) . ?
B9 B10 1.781(6) . ?
B9 H9 1.1000 . ?
B10 B11 1.778(5) . ?
B10 B12 1.782(5) . ?
B10 H10 1.1000 . ?
B11 B12 1.777(5) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?

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
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15' H15D 109.5 . . ?
Si1 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
Si1 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C15' Si1 C16 110.0(12) . . ?
C15 Si1 C16 106.4(6) . . ?
C15' Si1 C13 114.8(16) . . ?
C15 Si1 C13 113.3(5) . . ?
C16 Si1 C13 118.91(14) . . ?
C15' Si1 Br1' 89(2) . . ?
C16 Si1 Br1' 111.8(7) . . ?
C13 Si1 Br1' 108.4(6) . . ?
C15 Si1 Br1 105.1(6) . . ?
C16 Si1 Br1 104.02(15) . . ?
C13 Si1 Br1 107.87(7) . . ?
C17 Si2 C18 102.6(4) . . ?
C17 Si2 C13 119.2(5) . . ?
C18 Si2 C13 116.83(11) . . ?
C18 Si2 C17' 93.6(9) . . ?
C13 Si2 C17' 103.6(15) . . ?
C18 Si2 Br2' 110.0(5) . . ?
C13 Si2 Br2' 113.1(5) . . ?
C17' Si2 Br2' 118.4(17) . . ?
C17 Si2 Br2 105.9(5) . . ?
C18 Si2 Br2 104.60(10) . . ?
C13 Si2 Br2 106.36(7) . . ?
C22 Si3 C21 110.5(2) . . ?
C22 Si3 C23 109.2(2) . . ?
C21 Si3 C23 108.6(2) . . ?
C22 Si3 C20 108.23(16) . . ?
C21 Si3 C20 110.78(16) . . ?
C23 Si3 C20 109.49(18) . . ?
C26 Si4 C25 110.9(2) . . ?
C26 Si4 C24 108.0(2) . . ?
C25 Si4 C24 109.0(2) . . ?
C26 Si4 C20 108.25(19) . . ?
C25 Si4 C20 109.46(15) . . ?
C24 Si4 C20 111.14(13) . . ?
B13 C1 C2 117.94(17) . . ?
B13 C1 B3 118.28(18) . . ?
C2 C1 B3 61.03(15) . . ?
B13 C1 B4 122.4(2) . . ?
C2 C1 B4 110.86(18) . . ?
B3 C1 B4 62.88(15) . . ?
B13 C1 B6 116.23(18) . . ?
C2 C1 B6 60.71(14) . . ?
B3 C1 B6 113.00(18) . . ?
B4 C1 B6 113.13(19) . . ?
B13 C1 B5 121.46(18) . . ?
C2 C1 B5 110.04(18) . . ?
B3 C1 B5 113.16(17) . . ?
B4 C1 B5 61.64(16) . . ?
B6 C1 B5 62.18(16) . . ?
B14 C2 C1 116.97(17) . . ?
B14 C2 B7 120.41(19) . . ?
C1 C2 B7 110.68(19) . . ?
B14 C2 B11 123.8(2) . . ?
C1 C2 B11 111.12(18) . . ?
B7 C2 B11 62.14(18) . . ?
B14 C2 B6 119.6(2) . . ?
C1 C2 B6 61.10(14) . . ?
B7 C2 B6 113.60(19) . . ?
B11 C2 B6 62.70(16) . . ?
B14 C2 B3 114.17(19) . . ?
C1 C2 B3 60.78(14) . . ?
B7 C2 B3 62.50(18) . . ?
B11 C2 B3 113.7(2) . . ?
B6 C2 B3 113.11(18) . . ?
B13 C11 H11A 109.5 . . ?
B13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
B13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B14 C12 H12A 109.5 . . ?
B14 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
B14 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 B13 115.86(17) . . ?
C14 C13 Si2 114.29(14) . . ?
B13 C13 Si2 105.22(14) . . ?
C14 C13 Si1 104.50(13) . . ?
B13 C13 Si1 107.11(14) . . ?
Si2 C13 Si1 109.63(10) . . ?
C19 C14 B14 109.00(18) . . ?
C19 C14 C13 126.97(19) . . ?
B14 C14 C13 123.95(18) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17' H17D 109.5 . . ?
Si2 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
Si2 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C14 170.4(2) . . ?
C19 C20 Si3 121.5(2) . . ?
C19 C20 Si4 116.75(19) . . ?
Si3 C20 Si4 121.73(13) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 B3 C2 58.18(13) . . ?
C1 B3 B8 105.31(18) . . ?
C2 B3 B8 104.8(2) . . ?
C1 B3 B7 105.46(19) . . ?
C2 B3 B7 58.54(16) . . ?
B8 B3 B7 59.7(2) . . ?
C1 B3 B4 58.69(14) . . ?
C2 B3 B4 105.30(18) . . ?
B8 B3 B4 60.18(17) . . ?
B7 B3 B4 107.9(2) . . ?
C1 B3 H3 123.8 . . ?
C2 B3 H3 124.1 . . ?
B8 B3 H3 123.0 . . ?
B7 B3 H3 122.2 . . ?
B4 B3 H3 122.1 . . ?
C1 B4 B5 59.51(15) . . ?
C1 B4 B9 105.5(2) . . ?
B5 B4 B9 59.83(18) . . ?
C1 B4 B8 104.5(2) . . ?
B5 B4 B8 107.5(2) . . ?
B9 B4 B8 60.02(18) . . ?
C1 B4 B3 58.44(14) . . ?
B5 B4 B3 107.8(2) . . ?
B9 B4 B3 107.6(2) . . ?
B8 B4 B3 59.33(17) . . ?
C1 B4 H4 124.2 . . ?
B5 B4 H4 121.4 . . ?
B9 B4 H4 122.2 . . ?
B8 B4 H4 122.9 . . ?
B3 B4 H4 122.0 . . ?
C1 B5 B4 58.85(14) . . ?
C1 B5 B9 105.61(18) . . ?
B4 B5 B9 60.58(18) . . ?
C1 B5 B10 105.3(2) . . ?
B4 B5 B10 108.8(2) . . ?
B9 B5 B10 60.3(2) . . ?
C1 B5 B6 58.59(14) . . ?
B4 B5 B6 107.89(19) . . ?
B9 B5 B6 108.2(2) . . ?
B10 B5 B6 59.99(18) . . ?
C1 B5 H5 124.4 . . ?
B4 B5 H5 121.2 . . ?
B9 B5 H5 121.8 . . ?
B10 B5 H5 121.9 . . ?
B6 B5 H5 121.8 . . ?
C2 B6 C1 58.19(13) . . ?
C2 B6 B10 105.3(2) . . ?
C1 B6 B10 105.7(2) . . ?
C2 B6 B5 105.71(19) . . ?
C1 B6 B5 59.23(15) . . ?
B10 B6 B5 59.79(19) . . ?
C2 B6 B11 58.63(15) . . ?
C1 B6 B11 105.57(19) . . ?
B10 B6 B11 60.00(18) . . ?
B5 B6 B11 107.8(2) . . ?
C2 B6 H6 123.9 . . ?
C1 B6 H6 123.6 . . ?
B10 B6 H6 122.8 . . ?
B5 B6 H6 122.0 . . ?
B11 B6 H6 122.2 . . ?
C2 B7 B8 105.3(2) . . ?
C2 B7 B11 58.96(16) . . ?
B8 B7 B11 108.3(2) . . ?
C2 B7 B12 105.5(2) . . ?
B8 B7 B12 60.1(2) . . ?
B11 B7 B12 60.3(2) . . ?
C2 B7 B3 58.95(15) . . ?
B8 B7 B3 59.91(19) . . ?
B11 B7 B3 108.19(19) . . ?
B12 B7 B3 108.1(2) . . ?
C2 B7 H7 124.2 . . ?
B8 B7 H7 122.2 . . ?
B11 B7 H7 121.3 . . ?
B12 B7 H7 122.0 . . ?
B3 B7 H7 121.5 . . ?
B7 B8 B3 60.43(17) . . ?
B7 B8 B12 60.2(2) . . ?
B3 B8 B12 108.6(2) . . ?
B7 B8 B4 108.7(2) . . ?
B3 B8 B4 60.48(16) . . ?
B12 B8 B4 108.1(2) . . ?
B7 B8 B9 108.2(3) . . ?
B3 B8 B9 108.5(2) . . ?
B12 B8 B9 59.8(2) . . ?
B4 B8 B9 59.98(18) . . ?
B7 B8 H8 121.4 . . ?
B3 B8 H8 121.1 . . ?
B12 B8 H8 121.7 . . ?
B4 B8 H8 121.4 . . ?
B9 B8 H8 121.7 . . ?
B5 B9 B12 108.0(2) . . ?
B5 B9 B10 59.88(19) . . ?
B12 B9 B10 60.2(2) . . ?
B5 B9 B4 59.60(17) . . ?
B12 B9 B4 108.0(2) . . ?
B10 B9 B4 107.6(2) . . ?
B5 B9 B8 107.3(2) . . ?
B12 B9 B8 59.7(2) . . ?
B10 B9 B8 107.5(3) . . ?
B4 B9 B8 60.00(18) . . ?
B5 B9 H9 122.0 . . ?
B12 B9 H9 121.6 . . ?
B10 B9 H9 121.9 . . ?
B4 B9 H9 121.8 . . ?
B8 B9 H9 122.2 . . ?
B5 B10 B6 60.23(17) . . ?
B5 B10 B11 108.2(2) . . ?
B6 B10 B11 60.13(17) . . ?
B5 B10 B9 59.77(19) . . ?
B6 B10 B9 107.9(2) . . ?
B11 B10 B9 107.8(2) . . ?
B5 B10 B12 107.5(3) . . ?
B6 B10 B12 107.8(2) . . ?
B11 B10 B12 59.9(2) . . ?
B9 B10 B12 59.7(2) . . ?
B5 B10 H10 121.7 . . ?
B6 B10 H10 121.6 . . ?
B11 B10 H10 121.6 . . ?
B9 B10 H10 122.0 . . ?
B12 B10 H10 122.1 . . ?
C2 B11 B7 58.90(16) . . ?
C2 B11 B12 105.3(2) . . ?
B7 B11 B12 60.0(2) . . ?
C2 B11 B10 105.3(2) . . ?
B7 B11 B10 108.2(3) . . ?
B12 B11 B10 60.2(2) . . ?
C2 B11 B6 58.67(14) . . ?
B7 B11 B6 107.7(2) . . ?
B12 B11 B6 107.8(2) . . ?
B10 B11 B6 59.87(17) . . ?
C2 B11 H11 124.3 . . ?
B7 B11 H11 121.5 . . ?
B12 B11 H11 122.2 . . ?
B10 B11 H11 122.1 . . ?
B6 B11 H11 121.8 . . ?
B8 B12 B7 59.7(2) . . ?
B8 B12 B9 60.5(2) . . ?
B7 B12 B9 108.4(2) . . ?
B8 B12 B11 107.5(2) . . ?
B7 B12 B11 59.65(19) . . ?
B9 B12 B11 108.2(2) . . ?
B8 B12 B10 108.0(2) . . ?
B7 B12 B10 107.7(2) . . ?
B9 B12 B10 60.1(2) . . ?
B11 B12 B10 60.0(2) . . ?
B8 B12 H12 121.8 . . ?
B7 B12 H12 121.9 . . ?
B9 B12 H12 121.2 . . ?
B11 B12 H12 122.0 . . ?
B10 B12 H12 121.8 . . ?
C11 B13 C13 124.8(2) . . ?
C11 B13 C1 113.22(19) . . ?
C13 B13 C1 121.94(18) . . ?
C14 B14 C12 124.6(2) . . ?
C14 B14 C2 118.48(19) . . ?
C12 B14 C2 116.8(2) . . ?

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
B13 C1 C2 B14 4.6(3) . . . . ?
B3 C1 C2 B14 -104.0(2) . . . . ?
B4 C1 C2 B14 -143.8(2) . . . . ?
B6 C1 C2 B14 110.7(2) . . . . ?
B5 C1 C2 B14 149.9(2) . . . . ?
B13 C1 C2 B7 147.7(2) . . . . ?
B3 C1 C2 B7 39.06(18) . . . . ?
B4 C1 C2 B7 -0.7(2) . . . . ?
B6 C1 C2 B7 -106.3(2) . . . . ?
B5 C1 C2 B7 -67.0(2) . . . . ?
B13 C1 C2 B11 -145.2(2) . . . . ?
B3 C1 C2 B11 106.1(2) . . . . ?
B4 C1 C2 B11 66.4(2) . . . . ?
B6 C1 C2 B11 -39.2(2) . . . . ?
B5 C1 C2 B11 0.1(3) . . . . ?
B13 C1 C2 B6 -106.0(2) . . . . ?
B3 C1 C2 B6 145.34(19) . . . . ?
B4 C1 C2 B6 105.6(2) . . . . ?
B5 C1 C2 B6 39.27(18) . . . . ?
B13 C1 C2 B3 108.6(2) . . . . ?
B4 C1 C2 B3 -39.77(18) . . . . ?
B6 C1 C2 B3 -145.34(19) . . . . ?
B5 C1 C2 B3 -106.06(19) . . . . ?
B13 C13 C14 C19 -155.7(2) . . . . ?
Si2 C13 C14 C19 -33.1(3) . . . . ?
Si1 C13 C14 C19 86.7(2) . . . . ?
B13 C13 C14 B14 20.5(3) . . . . ?
Si2 C13 C14 B14 143.05(18) . . . . ?
Si1 C13 C14 B14 -97.1(2) . . . . ?
C22 Si3 C20 C19 97.0(3) . . . . ?
C21 Si3 C20 C19 -24.3(3) . . . . ?
C23 Si3 C20 C19 -144.1(3) . . . . ?
C22 Si3 C20 Si4 -84.9(2) . . . . ?
C21 Si3 C20 Si4 153.8(2) . . . . ?
C23 Si3 C20 Si4 34.0(3) . . . . ?
B13 C1 B3 C2 -108.1(2) . . . . ?
B4 C1 B3 C2 137.8(2) . . . . ?
B6 C1 B3 C2 32.61(17) . . . . ?
B5 C1 B3 C2 100.9(2) . . . . ?
B13 C1 B3 B8 153.8(2) . . . . ?
C2 C1 B3 B8 -98.1(2) . . . . ?
B4 C1 B3 B8 39.7(2) . . . . ?
B6 C1 B3 B8 -65.5(3) . . . . ?
B5 C1 B3 B8 2.8(3) . . . . ?
B13 C1 B3 B7 -144.1(2) . . . . ?
C2 C1 B3 B7 -36.03(17) . . . . ?
B4 C1 B3 B7 101.8(2) . . . . ?
B6 C1 B3 B7 -3.4(2) . . . . ?
B5 C1 B3 B7 64.9(2) . . . . ?
B13 C1 B3 B4 114.1(2) . . . . ?
C2 C1 B3 B4 -137.8(2) . . . . ?
B6 C1 B3 B4 -105.2(2) . . . . ?
B5 C1 B3 B4 -36.9(2) . . . . ?
B14 C2 B3 C1 108.6(2) . . . . ?
B7 C2 B3 C1 -138.35(19) . . . . ?
B11 C2 B3 C1 -101.8(2) . . . . ?
B6 C2 B3 C1 -32.78(17) . . . . ?
B14 C2 B3 B8 -152.4(2) . . . . ?
C1 C2 B3 B8 99.1(2) . . . . ?
B7 C2 B3 B8 -39.29(19) . . . . ?
B11 C2 B3 B8 -2.8(3) . . . . ?
B6 C2 B3 B8 66.3(2) . . . . ?
B14 C2 B3 B7 -113.1(2) . . . . ?
C1 C2 B3 B7 138.35(19) . . . . ?
B11 C2 B3 B7 36.5(2) . . . . ?
B6 C2 B3 B7 105.6(2) . . . . ?
B14 C2 B3 B4 145.1(2) . . . . ?
C1 C2 B3 B4 36.51(17) . . . . ?
B7 C2 B3 B4 -101.8(2) . . . . ?
B11 C2 B3 B4 -65.3(2) . . . . ?
B6 C2 B3 B4 3.7(2) . . . . ?
B13 C1 B4 B5 111.1(2) . . . . ?
C2 C1 B4 B5 -102.2(2) . . . . ?
B3 C1 B4 B5 -141.1(2) . . . . ?
B6 C1 B4 B5 -36.2(2) . . . . ?
B13 C1 B4 B9 150.8(2) . . . . ?
C2 C1 B4 B9 -62.5(2) . . . . ?
B3 C1 B4 B9 -101.4(2) . . . . ?
B6 C1 B4 B9 3.6(3) . . . . ?
B5 C1 B4 B9 39.72(19) . . . . ?
B13 C1 B4 B8 -146.8(2) . . . . ?
C2 C1 B4 B8 -0.1(2) . . . . ?
B3 C1 B4 B8 -39.06(19) . . . . ?
B6 C1 B4 B8 65.9(2) . . . . ?
B5 C1 B4 B8 102.1(2) . . . . ?
B13 C1 B4 B3 -107.8(2) . . . . ?
C2 C1 B4 B3 38.97(18) . . . . ?
B6 C1 B4 B3 105.0(2) . . . . ?
B5 C1 B4 B3 141.1(2) . . . . ?
C2 B3 B4 C1 -36.28(16) . . . . ?
B8 B3 B4 C1 -134.8(2) . . . . ?
B7 B3 B4 C1 -97.6(2) . . . . ?
C1 B3 B4 B5 34.60(18) . . . . ?
C2 B3 B4 B5 -1.7(3) . . . . ?
B8 B3 B4 B5 -100.2(3) . . . . ?
B7 B3 B4 B5 -63.0(3) . . . . ?
C1 B3 B4 B9 97.7(2) . . . . ?
C2 B3 B4 B9 61.5(2) . . . . ?
B8 B3 B4 B9 -37.1(2) . . . . ?
B7 B3 B4 B9 0.2(3) . . . . ?
C1 B3 B4 B8 134.8(2) . . . . ?
C2 B3 B4 B8 98.5(2) . . . . ?
B7 B3 B4 B8 37.2(2) . . . . ?
B13 C1 B5 B4 -112.6(2) . . . . ?
C2 C1 B5 B4 103.5(2) . . . . ?
B3 C1 B5 B4 37.4(2) . . . . ?
B6 C1 B5 B4 142.1(2) . . . . ?
B13 C1 B5 B9 -152.7(2) . . . . ?
C2 C1 B5 B9 63.4(3) . . . . ?
B3 C1 B5 B9 -2.7(3) . . . . ?
B4 C1 B5 B9 -40.1(2) . . . . ?
B6 C1 B5 B9 102.0(2) . . . . ?
B13 C1 B5 B10 144.4(2) . . . . ?
C2 C1 B5 B10 0.6(3) . . . . ?
B3 C1 B5 B10 -65.6(3) . . . . ?
B4 C1 B5 B10 -103.0(2) . . . . ?
B6 C1 B5 B10 39.2(2) . . . . ?
B13 C1 B5 B6 105.3(2) . . . . ?
C2 C1 B5 B6 -38.63(17) . . . . ?
B3 C1 B5 B6 -104.8(2) . . . . ?
B4 C1 B5 B6 -142.1(2) . . . . ?
B9 B4 B5 C1 -134.6(2) . . . . ?
B8 B4 B5 C1 -96.8(2) . . . . ?
B3 B4 B5 C1 -34.16(18) . . . . ?
C1 B4 B5 B9 134.6(2) . . . . ?
B8 B4 B5 B9 37.8(2) . . . . ?
B3 B4 B5 B9 100.4(2) . . . . ?
C1 B4 B5 B10 96.9(2) . . . . ?
B9 B4 B5 B10 -37.6(2) . . . . ?
B8 B4 B5 B10 0.2(3) . . . . ?
B3 B4 B5 B10 62.8(3) . . . . ?
C1 B4 B5 B6 33.39(18) . . . . ?
B9 B4 B5 B6 -101.2(2) . . . . ?
B8 B4 B5 B6 -63.4(2) . . . . ?
B3 B4 B5 B6 -0.8(3) . . . . ?
B14 C2 B6 C1 -106.4(2) . . . . ?
B7 C2 B6 C1 101.5(2) . . . . ?
B11 C2 B6 C1 138.4(2) . . . . ?
B3 C2 B6 C1 32.66(17) . . . . ?
B14 C2 B6 B10 154.4(2) . . . . ?
C1 C2 B6 B10 -99.2(2) . . . . ?
B7 C2 B6 B10 2.3(3) . . . . ?
B11 C2 B6 B10 39.2(2) . . . . ?
B3 C2 B6 B10 -66.5(2) . . . . ?
B14 C2 B6 B5 -143.3(2) . . . . ?
C1 C2 B6 B5 -36.88(17) . . . . ?
B7 C2 B6 B5 64.6(3) . . . . ?
B11 C2 B6 B5 101.5(2) . . . . ?
B3 C2 B6 B5 -4.2(2) . . . . ?
B14 C2 B6 B11 115.2(2) . . . . ?
C1 C2 B6 B11 -138.4(2) . . . . ?
B7 C2 B6 B11 -36.9(2) . . . . ?
B3 C2 B6 B11 -105.8(2) . . . . ?
B13 C1 B6 C2 108.8(2) . . . . ?
B3 C1 B6 C2 -32.72(18) . . . . ?
B4 C1 B6 C2 -101.79(19) . . . . ?
B5 C1 B6 C2 -137.75(19) . . . . ?
B13 C1 B6 B10 -152.6(2) . . . . ?
C2 C1 B6 B10 98.6(2) . . . . ?
B3 C1 B6 B10 65.9(2) . . . . ?
B4 C1 B6 B10 -3.2(3) . . . . ?
B5 C1 B6 B10 -39.16(19) . . . . ?
B13 C1 B6 B5 -113.4(2) . . . . ?
C2 C1 B6 B5 137.75(19) . . . . ?
B3 C1 B6 B5 105.0(2) . . . . ?
B4 C1 B6 B5 35.96(19) . . . . ?
B13 C1 B6 B11 144.8(2) . . . . ?
C2 C1 B6 B11 36.03(18) . . . . ?
B3 C1 B6 B11 3.3(3) . . . . ?
B4 C1 B6 B11 -65.8(2) . . . . ?
B5 C1 B6 B11 -101.7(2) . . . . ?
C1 B5 B6 C2 36.41(16) . . . . ?
B4 B5 B6 C2 2.9(3) . . . . ?
B9 B5 B6 C2 -61.1(2) . . . . ?
B10 B5 B6 C2 -98.9(2) . . . . ?
B4 B5 B6 C1 -33.49(18) . . . . ?
B9 B5 B6 C1 -97.6(2) . . . . ?
B10 B5 B6 C1 -135.3(2) . . . . ?
C1 B5 B6 B10 135.3(2) . . . . ?
B4 B5 B6 B10 101.8(2) . . . . ?
B9 B5 B6 B10 37.7(2) . . . . ?
C1 B5 B6 B11 97.9(2) . . . . ?
B4 B5 B6 B11 64.4(2) . . . . ?
B9 B5 B6 B11 0.3(3) . . . . ?
B10 B5 B6 B11 -37.4(2) . . . . ?
B14 C2 B7 B8 142.8(2) . . . . ?
C1 C2 B7 B8 1.2(3) . . . . ?
B11 C2 B7 B8 -102.4(2) . . . . ?
B6 C2 B7 B8 -65.3(3) . . . . ?
B3 C2 B7 B8 39.5(2) . . . . ?
B14 C2 B7 B11 -114.7(2) . . . . ?
C1 C2 B7 B11 103.7(2) . . . . ?
B6 C2 B7 B11 37.2(2) . . . . ?
B3 C2 B7 B11 142.0(2) . . . . ?
B14 C2 B7 B12 -154.6(2) . . . . ?
C1 C2 B7 B12 63.8(3) . . . . ?
B11 C2 B7 B12 -39.9(2) . . . . ?
B6 C2 B7 B12 -2.7(3) . . . . ?
B3 C2 B7 B12 102.1(3) . . . . ?
B14 C2 B7 B3 103.3(2) . . . . ?
C1 C2 B7 B3 -38.31(17) . . . . ?
B11 C2 B7 B3 -142.0(2) . . . . ?
B6 C2 B7 B3 -104.8(2) . . . . ?
C1 B3 B7 C2 35.87(16) . . . . ?
B8 B3 B7 C2 134.8(2) . . . . ?
B4 B3 B7 C2 97.35(19) . . . . ?
C1 B3 B7 B8 -99.0(2) . . . . ?
C2 B3 B7 B8 -134.8(2) . . . . ?
B4 B3 B7 B8 -37.47(19) . . . . ?
C1 B3 B7 B11 2.1(3) . . . . ?
C2 B3 B7 B11 -33.76(19) . . . . ?
B8 B3 B7 B11 101.1(2) . . . . ?
B4 B3 B7 B11 63.6(3) . . . . ?
C1 B3 B7 B12 -61.7(3) . . . . ?
C2 B3 B7 B12 -97.6(2) . . . . ?
B8 B3 B7 B12 37.2(2) . . . . ?
B4 B3 B7 B12 -0.2(3) . . . . ?
C2 B7 B8 B3 -39.06(18) . . . . ?
B11 B7 B8 B3 -100.9(2) . . . . ?
B12 B7 B8 B3 -138.4(2) . . . . ?
C2 B7 B8 B12 99.4(2) . . . . ?
B11 B7 B8 B12 37.6(2) . . . . ?
B3 B7 B8 B12 138.4(2) . . . . ?
C2 B7 B8 B4 -1.2(3) . . . . ?
B11 B7 B8 B4 -63.0(3) . . . . ?
B12 B7 B8 B4 -100.6(2) . . . . ?
B3 B7 B8 B4 37.8(2) . . . . ?
C2 B7 B8 B9 62.3(3) . . . . ?
B11 B7 B8 B9 0.5(3) . . . . ?
B12 B7 B8 B9 -37.0(2) . . . . ?
B3 B7 B8 B9 101.4(2) . . . . ?
C1 B3 B8 B7 99.2(2) . . . . ?
C2 B3 B8 B7 38.75(18) . . . . ?
B4 B3 B8 B7 138.1(2) . . . . ?
C1 B3 B8 B12 61.8(3) . . . . ?
C2 B3 B8 B12 1.3(3) . . . . ?
B7 B3 B8 B12 -37.4(2) . . . . ?
B4 B3 B8 B12 100.7(2) . . . . ?
C1 B3 B8 B4 -38.9(2) . . . . ?
C2 B3 B8 B4 -99.4(2) . . . . ?
B7 B3 B8 B4 -138.1(2) . . . . ?
C1 B3 B8 B9 -1.7(3) . . . . ?
C2 B3 B8 B9 -62.1(3) . . . . ?
B7 B3 B8 B9 -100.9(3) . . . . ?
B4 B3 B8 B9 37.3(2) . . . . ?
C1 B4 B8 B7 0.8(3) . . . . ?
B5 B4 B8 B7 62.9(3) . . . . ?
B9 B4 B8 B7 100.7(3) . . . . ?
B3 B4 B8 B7 -37.8(2) . . . . ?
C1 B4 B8 B3 38.63(19) . . . . ?
B5 B4 B8 B3 100.7(2) . . . . ?
B9 B4 B8 B3 138.5(3) . . . . ?
C1 B4 B8 B12 -63.0(3) . . . . ?
B5 B4 B8 B12 -0.9(3) . . . . ?
B9 B4 B8 B12 36.9(2) . . . . ?
B3 B4 B8 B12 -101.6(3) . . . . ?
C1 B4 B8 B9 -99.8(2) . . . . ?
B5 B4 B8 B9 -37.7(2) . . . . ?
B3 B4 B8 B9 -138.5(3) . . . . ?
C1 B5 B9 B12 -61.5(3) . . . . ?
B4 B5 B9 B12 -100.8(2) . . . . ?
B10 B5 B9 B12 37.5(2) . . . . ?
B6 B5 B9 B12 0.0(3) . . . . ?
C1 B5 B9 B10 -99.0(2) . . . . ?
B4 B5 B9 B10 -138.3(2) . . . . ?
B6 B5 B9 B10 -37.6(2) . . . . ?
C1 B5 B9 B4 39.3(2) . . . . ?
B10 B5 B9 B4 138.3(2) . . . . ?
B6 B5 B9 B4 100.7(2) . . . . ?
C1 B5 B9 B8 1.5(3) . . . . ?
B4 B5 B9 B8 -37.8(2) . . . . ?
B10 B5 B9 B8 100.5(3) . . . . ?
B6 B5 B9 B8 63.0(3) . . . . ?
C1 B4 B9 B5 -39.57(19) . . . . ?
B8 B4 B9 B5 -137.5(3) . . . . ?
B3 B4 B9 B5 -100.8(2) . . . . ?
C1 B4 B9 B12 61.2(3) . . . . ?
B5 B4 B9 B12 100.7(3) . . . . ?
B8 B4 B9 B12 -36.8(2) . . . . ?
B3 B4 B9 B12 0.0(3) . . . . ?
C1 B4 B9 B10 -2.4(3) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B8 B4 B9 B10 -100.4(3) . . . . ?
B3 B4 B9 B10 -63.6(3) . . . . ?
C1 B4 B9 B8 98.0(2) . . . . ?
B5 B4 B9 B8 137.5(3) . . . . ?
B3 B4 B9 B8 36.8(2) . . . . ?
B7 B8 B9 B5 -63.9(3) . . . . ?
B3 B8 B9 B5 0.1(4) . . . . ?
B12 B8 B9 B5 -101.1(3) . . . . ?
B4 B8 B9 B5 37.6(2) . . . . ?
B7 B8 B9 B12 37.2(2) . . . . ?
B3 B8 B9 B12 101.2(3) . . . . ?
B4 B8 B9 B12 138.7(2) . . . . ?
B7 B8 B9 B10 -0.9(3) . . . . ?
B3 B8 B9 B10 63.2(3) . . . . ?
B12 B8 B9 B10 -38.1(2) . . . . ?
B4 B8 B9 B10 100.7(2) . . . . ?
B7 B8 B9 B4 -101.5(2) . . . . ?
B3 B8 B9 B4 -37.5(2) . . . . ?
B12 B8 B9 B4 -138.7(2) . . . . ?
C1 B5 B10 B6 -38.51(18) . . . . ?
B4 B5 B10 B6 -100.3(2) . . . . ?
B9 B5 B10 B6 -138.0(2) . . . . ?
C1 B5 B10 B11 -0.9(3) . . . . ?
B4 B5 B10 B11 -62.7(3) . . . . ?
B9 B5 B10 B11 -100.4(3) . . . . ?
B6 B5 B10 B11 37.6(2) . . . . ?
C1 B5 B10 B9 99.5(2) . . . . ?
B4 B5 B10 B9 37.7(2) . . . . ?
B6 B5 B10 B9 138.0(2) . . . . ?
C1 B5 B10 B12 62.3(3) . . . . ?
B4 B5 B10 B12 0.6(3) . . . . ?
B9 B5 B10 B12 -37.2(2) . . . . ?
B6 B5 B10 B12 100.8(2) . . . . ?
C2 B6 B10 B5 99.5(2) . . . . ?
C1 B6 B10 B5 38.89(18) . . . . ?
B11 B6 B10 B5 138.1(2) . . . . ?
C2 B6 B10 B11 -38.6(2) . . . . ?
C1 B6 B10 B11 -99.2(2) . . . . ?
B5 B6 B10 B11 -138.1(2) . . . . ?
C2 B6 B10 B9 62.1(3) . . . . ?
C1 B6 B10 B9 1.5(3) . . . . ?
B5 B6 B10 B9 -37.4(2) . . . . ?
B11 B6 B10 B9 100.7(3) . . . . ?
C2 B6 B10 B12 -0.9(3) . . . . ?
C1 B6 B10 B12 -61.5(3) . . . . ?
B5 B6 B10 B12 -100.4(3) . . . . ?
B11 B6 B10 B12 37.7(3) . . . . ?
B12 B9 B10 B5 -138.1(2) . . . . ?
B4 B9 B10 B5 -37.0(2) . . . . ?
B8 B9 B10 B5 -100.3(2) . . . . ?
B5 B9 B10 B6 37.6(2) . . . . ?
B12 B9 B10 B6 -100.5(2) . . . . ?
B4 B9 B10 B6 0.6(3) . . . . ?
B8 B9 B10 B6 -62.7(3) . . . . ?
B5 B9 B10 B11 101.1(2) . . . . ?
B12 B9 B10 B11 -37.0(2) . . . . ?
B4 B9 B10 B11 64.1(3) . . . . ?
B8 B9 B10 B11 0.8(3) . . . . ?
B5 B9 B10 B12 138.1(2) . . . . ?
B4 B9 B10 B12 101.1(2) . . . . ?
B8 B9 B10 B12 37.8(2) . . . . ?
B14 C2 B11 B7 109.6(3) . . . . ?
C1 C2 B11 B7 -102.9(2) . . . . ?
B6 C2 B11 B7 -141.5(2) . . . . ?
B3 C2 B11 B7 -36.6(2) . . . . ?
B14 C2 B11 B12 149.3(2) . . . . ?
C1 C2 B11 B12 -63.3(3) . . . . ?
B7 C2 B11 B12 39.7(2) . . . . ?
B6 C2 B11 B12 -101.8(2) . . . . ?
B3 C2 B11 B12 3.0(3) . . . . ?
B14 C2 B11 B10 -148.1(2) . . . . ?
C1 C2 B11 B10 -0.6(3) . . . . ?
B7 C2 B11 B10 102.3(3) . . . . ?
B6 C2 B11 B10 -39.2(2) . . . . ?
B3 C2 B11 B10 65.7(3) . . . . ?
B14 C2 B11 B6 -108.9(3) . . . . ?
C1 C2 B11 B6 38.52(19) . . . . ?
B7 C2 B11 B6 141.5(2) . . . . ?
B3 C2 B11 B6 104.8(2) . . . . ?
B8 B7 B11 C2 97.2(2) . . . . ?
B12 B7 B11 C2 134.7(2) . . . . ?
B3 B7 B11 C2 33.75(19) . . . . ?
C2 B7 B11 B12 -134.7(2) . . . . ?
B8 B7 B11 B12 -37.5(2) . . . . ?
B3 B7 B11 B12 -100.9(2) . . . . ?
C2 B7 B11 B10 -97.2(2) . . . . ?
B8 B7 B11 B10 0.0(3) . . . . ?
B12 B7 B11 B10 37.5(2) . . . . ?
B3 B7 B11 B10 -63.5(3) . . . . ?
C2 B7 B11 B6 -33.95(19) . . . . ?
B8 B7 B11 B6 63.2(3) . . . . ?
B12 B7 B11 B6 100.7(3) . . . . ?
B3 B7 B11 B6 -0.2(3) . . . . ?
B5 B10 B11 C2 1.0(3) . . . . ?
B6 B10 B11 C2 38.6(2) . . . . ?
B9 B10 B11 C2 -62.2(3) . . . . ?
B12 B10 B11 C2 -99.1(3) . . . . ?
B5 B10 B11 B7 62.7(3) . . . . ?
B6 B10 B11 B7 100.3(2) . . . . ?
B9 B10 B11 B7 -0.5(3) . . . . ?
B12 B10 B11 B7 -37.4(2) . . . . ?
B5 B10 B11 B12 100.1(3) . . . . ?
B6 B10 B11 B12 137.7(3) . . . . ?
B9 B10 B11 B12 36.9(2) . . . . ?
B5 B10 B11 B6 -37.6(2) . . . . ?
B9 B10 B11 B6 -100.8(2) . . . . ?
B12 B10 B11 B6 -137.7(2) . . . . ?
C1 B6 B11 C2 -35.84(18) . . . . ?
B10 B6 B11 C2 -135.2(2) . . . . ?
B5 B6 B11 C2 -97.9(2) . . . . ?
C2 B6 B11 B7 34.04(19) . . . . ?
C1 B6 B11 B7 -1.8(3) . . . . ?
B10 B6 B11 B7 -101.2(3) . . . . ?
B5 B6 B11 B7 -63.9(3) . . . . ?
C2 B6 B11 B12 97.4(2) . . . . ?
C1 B6 B11 B12 61.6(3) . . . . ?
B10 B6 B11 B12 -37.8(2) . . . . ?
B5 B6 B11 B12 -0.5(3) . . . . ?
C2 B6 B11 B10 135.2(2) . . . . ?
C1 B6 B11 B10 99.4(2) . . . . ?
B5 B6 B11 B10 37.3(2) . . . . ?
B3 B8 B12 B7 37.5(2) . . . . ?
B4 B8 B12 B7 101.6(2) . . . . ?
B9 B8 B12 B7 138.6(2) . . . . ?
B7 B8 B12 B9 -138.6(2) . . . . ?
B3 B8 B12 B9 -101.0(2) . . . . ?
B4 B8 B12 B9 -36.9(2) . . . . ?
B7 B8 B12 B11 -37.1(2) . . . . ?
B3 B8 B12 B11 0.4(3) . . . . ?
B4 B8 B12 B11 64.5(3) . . . . ?
B9 B8 B12 B11 101.5(2) . . . . ?
B7 B8 B12 B10 -100.4(2) . . . . ?
B3 B8 B12 B10 -62.9(3) . . . . ?
B4 B8 B12 B10 1.2(3) . . . . ?
B9 B8 B12 B10 38.2(2) . . . . ?
C2 B7 B12 B8 -99.0(2) . . . . ?
B11 B7 B12 B8 -138.2(2) . . . . ?
B3 B7 B12 B8 -37.2(2) . . . . ?
C2 B7 B12 B9 -61.6(3) . . . . ?
B8 B7 B12 B9 37.4(2) . . . . ?
B11 B7 B12 B9 -100.8(3) . . . . ?
B3 B7 B12 B9 0.2(3) . . . . ?
C2 B7 B12 B11 39.2(2) . . . . ?
B8 B7 B12 B11 138.2(2) . . . . ?
B3 B7 B12 B11 101.0(2) . . . . ?
C2 B7 B12 B10 2.0(4) . . . . ?
B8 B7 B12 B10 100.9(3) . . . . ?
B11 B7 B12 B10 -37.3(3) . . . . ?
B3 B7 B12 B10 63.8(3) . . . . ?
B5 B9 B12 B8 100.0(2) . . . . ?
B10 B9 B12 B8 137.3(2) . . . . ?
B4 B9 B12 B8 36.9(2) . . . . ?
B5 B9 B12 B7 62.9(3) . . . . ?
B10 B9 B12 B7 100.3(3) . . . . ?
B4 B9 B12 B7 -0.1(3) . . . . ?
B8 B9 B12 B7 -37.0(2) . . . . ?
B5 B9 B12 B11 -0.3(3) . . . . ?
B10 B9 B12 B11 37.1(2) . . . . ?
B4 B9 B12 B11 -63.3(3) . . . . ?
B8 B9 B12 B11 -100.2(2) . . . . ?
B5 B9 B12 B10 -37.4(2) . . . . ?
B4 B9 B12 B10 -100.4(2) . . . . ?
B8 B9 B12 B10 -137.3(2) . . . . ?
C2 B11 B12 B8 -2.0(3) . . . . ?
B7 B11 B12 B8 37.1(2) . . . . ?
B10 B11 B12 B8 -101.1(3) . . . . ?
B6 B11 B12 B8 -63.4(3) . . . . ?
C2 B11 B12 B7 -39.1(2) . . . . ?
B10 B11 B12 B7 -138.2(2) . . . . ?
B6 B11 B12 B7 -100.6(2) . . . . ?
C2 B11 B12 B9 61.9(3) . . . . ?
B7 B11 B12 B9 101.0(3) . . . . ?
B10 B11 B12 B9 -37.2(2) . . . . ?
B6 B11 B12 B9 0.5(3) . . . . ?
C2 B11 B12 B10 99.1(2) . . . . ?
B7 B11 B12 B10 138.2(2) . . . . ?
B6 B11 B12 B10 37.7(2) . . . . ?
B5 B10 B12 B8 -1.1(3) . . . . ?
B6 B10 B12 B8 62.4(3) . . . . ?
B11 B10 B12 B8 100.2(2) . . . . ?
B9 B10 B12 B8 -38.3(2) . . . . ?
B5 B10 B12 B7 -64.2(3) . . . . ?
B6 B10 B12 B7 -0.7(4) . . . . ?
B11 B10 B12 B7 37.1(2) . . . . ?
B9 B10 B12 B7 -101.4(3) . . . . ?
B5 B10 B12 B9 37.2(2) . . . . ?
B6 B10 B12 B9 100.8(3) . . . . ?
B11 B10 B12 B9 138.5(2) . . . . ?
B5 B10 B12 B11 -101.3(2) . . . . ?
B6 B10 B12 B11 -37.8(2) . . . . ?
B9 B10 B12 B11 -138.5(2) . . . . ?
C14 C13 B13 C11 -179.5(2) . . . . ?
Si2 C13 B13 C11 53.2(3) . . . . ?
Si1 C13 B13 C11 -63.4(3) . . . . ?
C14 C13 B13 C1 -0.9(3) . . . . ?
Si2 C13 B13 C1 -128.19(18) . . . . ?
Si1 C13 B13 C1 115.20(19) . . . . ?
C2 C1 B13 C11 168.0(2) . . . . ?
B3 C1 B13 C11 -121.7(2) . . . . ?
B4 C1 B13 C11 -47.4(3) . . . . ?
B6 C1 B13 C11 98.9(2) . . . . ?
B5 C1 B13 C11 26.8(3) . . . . ?
C2 C1 B13 C13 -10.7(3) . . . . ?
B3 C1 B13 C13 59.6(3) . . . . ?
B4 C1 B13 C13 133.8(2) . . . . ?
B6 C1 B13 C13 -79.9(2) . . . . ?
B5 C1 B13 C13 -151.9(2) . . . . ?
C19 C14 B14 C12 -26.4(4) . . . . ?
C13 C14 B14 C12 156.9(3) . . . . ?
C19 C14 B14 C2 149.9(2) . . . . ?
C13 C14 B14 C2 -26.8(3) . . . . ?
C1 C2 B14 C14 12.8(3) . . . . ?
B7 C2 B14 C14 -126.5(2) . . . . ?
B11 C2 B14 C14 158.6(2) . . . . ?
B6 C2 B14 C14 83.3(3) . . . . ?
B3 C2 B14 C14 -55.3(3) . . . . ?
C1 C2 B14 C12 -170.6(3) . . . . ?
B7 C2 B14 C12 50.1(4) . . . . ?
B11 C2 B14 C12 -24.9(4) . . . . ?
B6 C2 B14 C12 -100.1(3) . . . . ?
B3 C2 B14 C12 121.2(3) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.089



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 2104198'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 B12 Br2 S'
_chemical_formula_weight         469.92

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2053(6)
_cell_length_b                   10.4663(7)
_cell_length_c                   11.7394(7)
_cell_angle_alpha                90.808(2)
_cell_angle_beta                 111.709(2)
_cell_angle_gamma                108.033(2)
_cell_volume                     1095.94(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    136
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.786
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3147
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29652
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3945
_reflns_number_gt                3562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+1.7452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3945
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.079



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 2104200'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 B12 Br2 S'
_chemical_formula_weight         495.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   9.8716(5)
_cell_length_b                   26.4281(15)
_cell_length_c                   9.6977(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.1930(10)
_cell_angle_gamma                90
_cell_volume                     2307.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    274(2)
_cell_measurement_reflns_used    147
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.600
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      274(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31876
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4155
_reflns_number_gt                4006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.3547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4155
_refine_ls_number_parameters     244
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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) . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3e
_database_code_depnum_ccdc_archive 'CCDC 2104199'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H32 B12 Br2 S2'
_chemical_formula_weight         542.04

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.4739(3)
_cell_length_b                   14.7910(3)
_cell_length_c                   11.6500(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2321.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1513
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.672
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29236
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2151
_reflns_number_gt                2015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+1.7640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2151
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.79853(2) 0.40925(2) 0.25818(2) 0.03951(10) Uani 1 1 d . . . . .
S1 S 0.57607(4) 0.46702(3) 0.33712(5) 0.03410(14) Uani 1 1 d . . . . .
C1 C 0.67048(13) 0.30763(11) 0.43063(15) 0.0244(4) Uani 1 1 d . . . . .
C11 C 0.64840(19) 0.55320(14) 0.4078(2) 0.0513(6) Uani 1 1 d . . . . .
H11A H 0.664314 0.533819 0.484281 0.077 Uiso 1 1 calc R U . . .
H11B H 0.708574 0.563381 0.365627 0.077 Uiso 1 1 calc R U . . .
H11C H 0.610820 0.608280 0.411188 0.077 Uiso 1 1 calc R U . . .
C12 C 0.55802(19) 0.52026(17) 0.2008(2) 0.0548(7) Uani 1 1 d . . . . .
H12A H 0.519530 0.481331 0.152129 0.082 Uiso 1 1 calc R U . . .
H12B H 0.523555 0.576457 0.211288 0.082 Uiso 1 1 calc R U . . .
H12C H 0.621309 0.531558 0.165728 0.082 Uiso 1 1 calc R U . . .
C13 C 0.60535(13) 0.30408(12) 0.20614(16) 0.0271(4) Uani 1 1 d . . . . .
H13A H 0.535637 0.322295 0.212593 0.033 Uiso 1 1 calc R U . . .
C14 C 0.63659(15) 0.32589(15) 0.08092(16) 0.0369(5) Uani 1 1 d . . . . .
H14A H 0.663486 0.386890 0.070388 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7105(2) 0.250000 0.0545(3) 0.0422(7) Uani 1 2 d S T P . .
H15A H 0.767215 0.250000 0.105729 0.051 Uiso 1 2 calc R U P . .
H15B H 0.732305 0.249999 -0.024834 0.051 Uiso 1 2 calc R U P . .
C16 C 0.55066(17) 0.30255(17) -0.00016(19) 0.0476(6) Uani 1 1 d . . . . .
H16A H 0.562416 0.326224 -0.076606 0.057 Uiso 1 1 calc R U . . .
H16B H 0.488269 0.326225 0.028504 0.057 Uiso 1 1 calc R U . . .
B3 B 0.5664(2) 0.250000 0.4757(3) 0.0276(6) Uani 1 2 d S T P . .
H3 H 0.496104 0.250000 0.427618 0.033 Uiso 1 2 calc R U P . .
B4 B 0.61057(17) 0.34596(15) 0.55175(19) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.567666 0.409184 0.554752 0.038 Uiso 1 1 calc R U . . .
B5 B 0.74127(18) 0.34645(16) 0.54246(19) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.783990 0.409765 0.538880 0.041 Uiso 1 1 calc R U . . .
B6 B 0.7776(2) 0.250000 0.4634(3) 0.0309(7) Uani 1 2 d S T P . .
H6 H 0.843365 0.250000 0.407447 0.037 Uiso 1 2 calc R U P . .
B7 B 0.5723(3) 0.250000 0.6292(3) 0.0353(7) Uani 1 2 d S T P . .
H7 H 0.504707 0.249999 0.682207 0.042 Uiso 1 2 calc R U P . .
B8 B 0.6817(2) 0.30975(17) 0.6704(2) 0.0424(6) Uani 1 1 d . . . . .
H8 H 0.685592 0.348685 0.750677 0.051 Uiso 1 1 calc R U . . .
B9 B 0.7861(3) 0.250000 0.6157(3) 0.0417(8) Uani 1 2 d S T P . .
H9 H 0.858038 0.250000 0.660218 0.050 Uiso 1 2 calc R U P . .
B10 B 0.66344(15) 0.35765(14) 0.30618(18) 0.0262(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B10 2.051(2) . ?
S1 C12 1.790(2) . ?
S1 C11 1.804(2) . ?
S1 B10 2.033(2) . ?
C1 B10 1.630(3) . ?
C1 C1 1.705(3) 7_565 ?
C1 B5 1.714(3) . ?
C1 B6 1.719(3) . ?
C1 B4 1.722(3) . ?
C1 B3 1.724(3) . ?
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 1.552(3) . ?
C13 C13 1.600(4) 7_565 ?
C13 B10 1.612(3) . ?
C13 H13A 0.9800 . ?
C14 C15 1.531(3) . ?
C14 C16 1.534(3) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.555(5) 7_565 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
B3 B4 1.776(3) 7_565 ?
B3 B4 1.776(3) . ?
B3 B7 1.790(4) . ?
B3 H3 1.1000 . ?
B4 B7 1.759(3) . ?
B4 B5 1.764(3) . ?
B4 B8 1.765(3) . ?
B4 H4 1.1000 . ?
B5 B6 1.767(3) . ?
B5 B9 1.768(3) . ?
B5 B8 1.777(3) . ?
B5 H5 1.1000 . ?
B6 B9 1.777(5) . ?
B6 H6 1.1000 . ?
B7 B8 1.784(4) . ?
B7 B8 1.784(4) 7_565 ?
B7 H7 1.1000 . ?
B8 B8 1.768(5) 7_565 ?
B8 B9 1.779(4) . ?
B8 H8 1.1000 . ?
B9 H9 1.1000 . ?

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 99.66(13) . . ?
C12 S1 B10 105.75(11) . . ?
C11 S1 B10 109.30(10) . . ?
B10 C1 C1 116.98(9) . 7_565 ?
B10 C1 B5 123.81(15) . . ?
C1 C1 B5 109.57(10) 7_565 . ?
B10 C1 B6 118.12(16) . . ?
C1 C1 B6 60.28(7) 7_565 . ?
B5 C1 B6 61.96(13) . . ?
B10 C1 B4 123.51(15) . . ?
C1 C1 B4 109.22(9) 7_565 . ?
B5 C1 B4 61.81(13) . . ?
B6 C1 B4 112.02(17) . . ?
B10 C1 B3 116.62(16) . . ?
C1 C1 B3 60.36(7) 7_565 . ?
B5 C1 B3 112.77(17) . . ?
B6 C1 B3 111.74(14) . . ?
B4 C1 B3 62.06(12) . . ?
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 C13 101.99(11) . 7_565 ?
C14 C13 B10 116.46(16) . . ?
C13 C13 B10 119.44(10) 7_565 . ?
C14 C13 H13A 106.0 . . ?
C13 C13 H13A 106.0 7_565 . ?
B10 C13 H13A 106.0 . . ?
C15 C14 C16 101.6(2) . . ?
C15 C14 C13 102.29(17) . . ?
C16 C14 C13 109.11(16) . . ?
C15 C14 H14A 114.2 . . ?
C16 C14 H14A 114.2 . . ?
C13 C14 H14A 114.2 . . ?
C14 C15 C14 94.3(2) . 7_565 ?
C14 C15 H15A 112.9 . . ?
C14 C15 H15A 112.9 7_565 . ?
C14 C15 H15B 112.9 . . ?
C14 C15 H15B 112.9 7_565 . ?
H15A C15 H15B 110.3 . . ?
C14 C16 C16 103.01(13) . 7_565 ?
C14 C16 H16A 111.2 . . ?
C16 C16 H16A 111.2 7_565 . ?
C14 C16 H16B 111.2 . . ?
C16 C16 H16B 111.2 7_565 . ?
H16A C16 H16B 109.1 . . ?
C1 B3 C1 59.28(15) 7_565 . ?
C1 B3 B4 58.91(11) 7_565 7_565 ?
C1 B3 B4 105.91(19) . 7_565 ?
C1 B3 B4 105.92(19) 7_565 . ?
C1 B3 B4 58.92(11) . . ?
B4 B3 B4 106.1(2) 7_565 . ?
C1 B3 B7 105.6(2) 7_565 . ?
C1 B3 B7 105.6(2) . . ?
B4 B3 B7 59.12(12) 7_565 . ?
B4 B3 B7 59.12(12) . . ?
C1 B3 H3 123.0 7_565 . ?
C1 B3 H3 123.0 . . ?
B4 B3 H3 122.9 7_565 . ?
B4 B3 H3 122.9 . . ?
B7 B3 H3 123.2 . . ?
C1 B4 B7 107.00(16) . . ?
C1 B4 B5 58.88(12) . . ?
B7 B4 B5 109.12(19) . . ?
C1 B4 B8 106.70(16) . . ?
B7 B4 B8 60.84(16) . . ?
B5 B4 B8 60.49(14) . . ?
C1 B4 B3 59.03(13) . . ?
B7 B4 B3 60.84(15) . . ?
B5 B4 B3 107.91(17) . . ?
B8 B4 B3 109.28(17) . . ?
C1 B4 H4 123.5 . . ?
B7 B4 H4 121.0 . . ?
B5 B4 H4 121.5 . . ?
B8 B4 H4 121.2 . . ?
B3 B4 H4 121.3 . . ?
C1 B5 B4 59.31(12) . . ?
C1 B5 B6 59.17(13) . . ?
B4 B5 B6 107.77(17) . . ?
C1 B5 B9 106.64(16) . . ?
B4 B5 B9 107.92(19) . . ?
B6 B5 B9 60.36(16) . . ?
C1 B5 B8 106.47(16) . . ?
B4 B5 B8 59.76(14) . . ?
B6 B5 B8 108.39(17) . . ?
B9 B5 B8 60.24(17) . . ?
C1 B5 H5 123.2 . . ?
B4 B5 H5 121.9 . . ?
B6 B5 H5 121.5 . . ?
B9 B5 H5 121.8 . . ?
B8 B5 H5 121.9 . . ?
C1 B6 C1 59.45(15) 7_565 . ?
C1 B6 B5 106.46(19) 7_565 . ?
C1 B6 B5 58.86(12) . . ?
C1 B6 B5 58.86(12) 7_565 7_565 ?
C1 B6 B5 106.46(19) . 7_565 ?
B5 B6 B5 107.7(2) . 7_565 ?
C1 B6 B9 106.0(2) 7_565 . ?
C1 B6 B9 106.0(2) . . ?
B5 B6 B9 59.85(13) . . ?
B5 B6 B9 59.85(13) 7_565 . ?
C1 B6 H6 123.0 7_565 . ?
C1 B6 H6 123.0 . . ?
B5 B6 H6 122.1 . . ?
B5 B6 H6 122.1 7_565 . ?
B9 B6 H6 122.7 . . ?
B4 B7 B4 107.6(2) . 7_565 ?
B4 B7 B8 59.73(14) . . ?
B4 B7 B8 107.2(2) 7_565 . ?
B4 B7 B8 107.2(2) . 7_565 ?
B4 B7 B8 59.73(14) 7_565 7_565 ?
B8 B7 B8 59.4(2) . 7_565 ?
B4 B7 B3 60.04(12) . . ?
B4 B7 B3 60.04(12) 7_565 . ?
B8 B7 B3 107.8(2) . . ?
B8 B7 B3 107.8(2) 7_565 . ?
B4 B7 H7 122.0 . . ?
B4 B7 H7 122.0 7_565 . ?
B8 B7 H7 122.2 . . ?
B8 B7 H7 122.2 7_565 . ?
B3 B7 H7 121.6 . . ?
B4 B8 B8 107.66(11) . 7_565 ?
B4 B8 B5 59.75(13) . . ?
B8 B8 B5 107.78(11) 7_565 . ?
B4 B8 B9 107.43(18) . . ?
B8 B8 B9 60.21(10) 7_565 . ?
B5 B8 B9 59.62(14) . . ?
B4 B8 B7 59.43(14) . . ?
B8 B8 B7 60.31(10) 7_565 . ?
B5 B8 B7 107.42(18) . . ?
B9 B8 B7 108.11(17) . . ?
B4 B8 H8 122.2 . . ?
B8 B8 H8 121.6 7_565 . ?
B5 B8 H8 122.1 . . ?
B9 B8 H8 121.8 . . ?
B7 B8 H8 121.8 . . ?
B5 B9 B5 107.6(2) . 7_565 ?
B5 B9 B6 59.79(13) . . ?
B5 B9 B6 59.79(13) 7_565 . ?
B5 B9 B8 107.7(2) . 7_565 ?
B5 B9 B8 60.14(14) 7_565 7_565 ?
B6 B9 B8 107.9(2) . 7_565 ?
B5 B9 B8 60.14(14) . . ?
B5 B9 B8 107.7(2) 7_565 . ?
B6 B9 B8 107.9(2) . . ?
B8 B9 B8 59.6(2) 7_565 . ?
B5 B9 H9 121.9 . . ?
B5 B9 H9 121.9 7_565 . ?
B6 B9 H9 121.8 . . ?
B8 B9 H9 121.9 7_565 . ?
B8 B9 H9 121.9 . . ?
C13 B10 C1 116.63(15) . . ?
C13 B10 S1 103.78(12) . . ?
C1 B10 S1 103.71(12) . . ?
C13 B10 Br1 114.62(13) . . ?
C1 B10 Br1 111.07(12) . . ?
S1 B10 Br1 105.43(9) . . ?

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
C13 C13 C14 C15 -35.59(15) 7_565 . . . ?
B10 C13 C14 C15 96.2(2) . . . . ?
C13 C13 C14 C16 71.51(16) 7_565 . . . ?
B10 C13 C14 C16 -156.65(18) . . . . ?
C16 C14 C15 C14 -55.9(2) . . . 7_565 ?
C13 C14 C15 C14 56.8(2) . . . 7_565 ?
C15 C14 C16 C16 35.34(14) . . . 7_565 ?
C13 C14 C16 C16 -72.20(15) . . . 7_565 ?
B10 C1 B3 C1 107.38(13) . . . 7_565 ?
B5 C1 B3 C1 -100.32(13) . . . 7_565 ?
B6 C1 B3 C1 -32.74(18) . . . 7_565 ?
B4 C1 B3 C1 -136.94(14) . . . 7_565 ?
B10 C1 B3 B4 144.83(16) . . . 7_565 ?
C1 C1 B3 B4 37.45(10) 7_565 . . 7_565 ?
B5 C1 B3 B4 -62.87(19) . . . 7_565 ?
B6 C1 B3 B4 4.7(2) . . . 7_565 ?
B4 C1 B3 B4 -99.5(2) . . . 7_565 ?
B10 C1 B3 B4 -115.68(17) . . . . ?
C1 C1 B3 B4 136.94(14) 7_565 . . . ?
B5 C1 B3 B4 36.62(15) . . . . ?
B6 C1 B3 B4 104.20(17) . . . . ?
B10 C1 B3 B7 -153.50(14) . . . . ?
C1 C1 B3 B7 99.11(13) 7_565 . . . ?
B5 C1 B3 B7 -1.21(17) . . . . ?
B6 C1 B3 B7 66.37(17) . . . . ?
B4 C1 B3 B7 -37.83(13) . . . . ?
B10 C1 B4 B7 143.84(19) . . . . ?
C1 C1 B4 B7 0.01(19) 7_565 . . . ?
B5 C1 B4 B7 -102.4(2) . . . . ?
B6 C1 B4 B7 -64.8(2) . . . . ?
B3 C1 B4 B7 38.95(19) . . . . ?
B10 C1 B4 B5 -113.72(19) . . . . ?
C1 C1 B4 B5 102.45(11) 7_565 . . . ?
B6 C1 B4 B5 37.63(14) . . . . ?
B3 C1 B4 B5 141.39(17) . . . . ?
B10 C1 B4 B8 -152.28(17) . . . . ?
C1 C1 B4 B8 63.89(15) 7_565 . . . ?
B5 C1 B4 B8 -38.57(15) . . . . ?
B6 C1 B4 B8 -0.93(19) . . . . ?
B3 C1 B4 B8 102.83(18) . . . . ?
B10 C1 B4 B3 104.89(19) . . . . ?
C1 C1 B4 B3 -38.94(12) 7_565 . . . ?
B5 C1 B4 B3 -141.39(17) . . . . ?
B6 C1 B4 B3 -103.76(16) . . . . ?
C1 B3 B4 C1 37.62(13) 7_565 . . . ?
B4 B3 B4 C1 99.16(19) 7_565 . . . ?
B7 B3 B4 C1 136.5(2) . . . . ?
C1 B3 B4 B7 -98.9(2) 7_565 . . . ?
C1 B3 B4 B7 -136.5(2) . . . . ?
B4 B3 B4 B7 -37.3(2) 7_565 . . . ?
C1 B3 B4 B5 3.5(2) 7_565 . . . ?
C1 B3 B4 B5 -34.15(15) . . . . ?
B4 B3 B4 B5 65.0(2) 7_565 . . . ?
B7 B3 B4 B5 102.3(2) . . . . ?
C1 B3 B4 B8 -60.7(2) 7_565 . . . ?
C1 B3 B4 B8 -98.34(18) . . . . ?
B4 B3 B4 B8 0.8(3) 7_565 . . . ?
B7 B3 B4 B8 38.16(19) . . . . ?
B10 C1 B5 B4 113.27(18) . . . . ?
C1 C1 B5 B4 -101.88(11) 7_565 . . . ?
B6 C1 B5 B4 -140.11(17) . . . . ?
B3 C1 B5 B4 -36.72(14) . . . . ?
B10 C1 B5 B6 -106.62(19) . . . . ?
C1 C1 B5 B6 38.23(13) 7_565 . . . ?
B4 C1 B5 B6 140.11(17) . . . . ?
B3 C1 B5 B6 103.39(16) . . . . ?
B10 C1 B5 B9 -145.4(2) . . . . ?
C1 C1 B5 B9 -0.6(2) 7_565 . . . ?
B6 C1 B5 B9 -38.8(2) . . . . ?
B4 C1 B5 B9 101.3(2) . . . . ?
B3 C1 B5 B9 64.6(2) . . . . ?
B10 C1 B5 B8 151.45(17) . . . . ?
C1 C1 B5 B8 -63.70(15) 7_565 . . . ?
B6 C1 B5 B8 -101.93(19) . . . . ?
B4 C1 B5 B8 38.18(15) . . . . ?
B3 C1 B5 B8 1.5(2) . . . . ?
B7 B4 B5 C1 98.75(17) . . . . ?
B8 B4 B5 C1 136.67(16) . . . . ?
B3 B4 B5 C1 34.21(15) . . . . ?
C1 B4 B5 B6 -35.33(15) . . . . ?
B7 B4 B5 B6 63.4(2) . . . . ?
B8 B4 B5 B6 101.34(18) . . . . ?
B3 B4 B5 B6 -1.1(2) . . . . ?
C1 B4 B5 B9 -99.09(17) . . . . ?
B7 B4 B5 B9 -0.3(2) . . . . ?
B8 B4 B5 B9 37.59(17) . . . . ?
B3 B4 B5 B9 -64.9(2) . . . . ?
C1 B4 B5 B8 -136.67(16) . . . . ?
B7 B4 B5 B8 -37.92(16) . . . . ?
B3 B4 B5 B8 -102.46(18) . . . . ?
B10 C1 B6 C1 -106.70(13) . . . 7_565 ?
B5 C1 B6 C1 137.83(14) . . . 7_565 ?
B4 C1 B6 C1 100.26(13) . . . 7_565 ?
B3 C1 B6 C1 32.77(18) . . . 7_565 ?
B10 C1 B6 B5 115.48(18) . . . . ?
C1 C1 B6 B5 -137.83(14) 7_565 . . . ?
B4 C1 B6 B5 -37.57(15) . . . . ?
B3 C1 B6 B5 -105.06(17) . . . . ?
B10 C1 B6 B5 -143.51(17) . . . 7_565 ?
C1 C1 B6 B5 -36.81(10) 7_565 . . 7_565 ?
B5 C1 B6 B5 101.0(2) . . . 7_565 ?
B4 C1 B6 B5 63.45(19) . . . 7_565 ?
B3 C1 B6 B5 -4.0(2) . . . 7_565 ?
B10 C1 B6 B9 153.89(15) . . . . ?
C1 C1 B6 B9 -99.41(14) 7_565 . . . ?
B5 C1 B6 B9 38.41(13) . . . . ?
B4 C1 B6 B9 0.84(17) . . . . ?
B3 C1 B6 B9 -66.65(17) . . . . ?
C1 B5 B6 C1 -37.08(14) . . . 7_565 ?
B4 B5 B6 C1 -1.7(2) . . . 7_565 ?
B9 B5 B6 C1 99.2(2) . . . 7_565 ?
B8 B5 B6 C1 61.5(2) . . . 7_565 ?
B4 B5 B6 C1 35.39(15) . . . . ?
B9 B5 B6 C1 136.3(2) . . . . ?
B8 B5 B6 C1 98.60(18) . . . . ?
C1 B5 B6 B5 -98.9(2) . . . 7_565 ?
B4 B5 B6 B5 -63.5(2) . . . 7_565 ?
B9 B5 B6 B5 37.4(2) . . . 7_565 ?
B8 B5 B6 B5 -0.3(3) . . . 7_565 ?
C1 B5 B6 B9 -136.3(2) . . . . ?
B4 B5 B6 B9 -100.9(2) . . . . ?
B8 B5 B6 B9 -37.7(2) . . . . ?
C1 B4 B7 B4 0.0(3) . . . 7_565 ?
B5 B4 B7 B4 -62.2(3) . . . 7_565 ?
B8 B4 B7 B4 -100.0(2) . . . 7_565 ?
B3 B4 B7 B4 38.1(2) . . . 7_565 ?
C1 B4 B7 B8 99.99(17) . . . . ?
B5 B4 B7 B8 37.77(16) . . . . ?
B3 B4 B7 B8 138.1(2) . . . . ?
C1 B4 B7 B8 62.9(2) . . . 7_565 ?
B5 B4 B7 B8 0.7(2) . . . 7_565 ?
B8 B4 B7 B8 -37.11(17) . . . 7_565 ?
B3 B4 B7 B8 100.98(19) . . . 7_565 ?
C1 B4 B7 B3 -38.11(17) . . . . ?
B5 B4 B7 B3 -100.33(19) . . . . ?
B8 B4 B7 B3 -138.1(2) . . . . ?
C1 B3 B7 B4 99.51(17) 7_565 . . . ?
C1 B3 B7 B4 37.73(13) . . . . ?
B4 B3 B7 B4 137.2(2) 7_565 . . . ?
C1 B3 B7 B4 -37.73(13) 7_565 . . 7_565 ?
C1 B3 B7 B4 -99.51(17) . . . 7_565 ?
B4 B3 B7 B4 -137.2(2) . . . 7_565 ?
C1 B3 B7 B8 62.23(13) 7_565 . . . ?
C1 B3 B7 B8 0.45(17) . . . . ?
B4 B3 B7 B8 100.0(2) 7_565 . . . ?
B4 B3 B7 B8 -37.28(14) . . . . ?
C1 B3 B7 B8 -0.45(17) 7_565 . . 7_565 ?
C1 B3 B7 B8 -62.23(13) . . . 7_565 ?
B4 B3 B7 B8 37.28(14) 7_565 . . 7_565 ?
B4 B3 B7 B8 -100.0(2) . . . 7_565 ?
C1 B4 B8 B8 -62.85(14) . . . 7_565 ?
B7 B4 B8 B8 37.64(12) . . . 7_565 ?
B5 B4 B8 B8 -100.67(11) . . . 7_565 ?
B3 B4 B8 B8 -0.52(17) . . . 7_565 ?
C1 B4 B8 B5 37.82(14) . . . . ?
B7 B4 B8 B5 138.32(18) . . . . ?
B3 B4 B8 B5 100.16(19) . . . . ?
C1 B4 B8 B9 0.6(2) . . . . ?
B7 B4 B8 B9 101.12(18) . . . . ?
B5 B4 B8 B9 -37.19(15) . . . . ?
B3 B4 B8 B9 63.0(2) . . . . ?
C1 B4 B8 B7 -100.49(17) . . . . ?
B5 B4 B8 B7 -138.32(18) . . . . ?
B3 B4 B8 B7 -38.16(18) . . . . ?
C1 B5 B8 B4 -37.98(14) . . . . ?
B6 B5 B8 B4 -100.28(18) . . . . ?
B9 B5 B8 B4 -138.05(18) . . . . ?
C1 B5 B8 B8 62.50(14) . . . 7_565 ?
B4 B5 B8 B8 100.48(11) . . . 7_565 ?
B6 B5 B8 B8 0.20(17) . . . 7_565 ?
B9 B5 B8 B8 -37.57(13) . . . 7_565 ?
C1 B5 B8 B9 100.07(18) . . . . ?
B4 B5 B8 B9 138.05(18) . . . . ?
B6 B5 B8 B9 37.77(18) . . . . ?
C1 B5 B8 B7 -1.1(2) . . . . ?
B4 B5 B8 B7 36.88(15) . . . . ?
B6 B5 B8 B7 -63.4(2) . . . . ?
B9 B5 B8 B7 -101.17(19) . . . . ?
B4 B7 B8 B4 100.7(2) 7_565 . . . ?
B8 B7 B8 B4 137.94(14) 7_565 . . . ?
B3 B7 B8 B4 37.41(14) . . . . ?
B4 B7 B8 B8 -137.94(14) . . . 7_565 ?
B4 B7 B8 B8 -37.27(11) 7_565 . . 7_565 ?
B3 B7 B8 B8 -100.53(14) . . . 7_565 ?
B4 B7 B8 B5 -37.02(16) . . . . ?
B4 B7 B8 B5 63.7(2) 7_565 . . . ?
B8 B7 B8 B5 100.92(15) 7_565 . . . ?
B3 B7 B8 B5 0.4(2) . . . . ?
B4 B7 B8 B9 -99.95(19) . . . . ?
B4 B7 B8 B9 0.7(2) 7_565 . . . ?
B8 B7 B8 B9 38.0(2) 7_565 . . . ?
B3 B7 B8 B9 -62.5(2) . . . . ?
C1 B5 B9 B5 0.9(3) . . . 7_565 ?
B4 B5 B9 B5 63.3(3) . . . 7_565 ?
B6 B5 B9 B5 -37.3(2) . . . 7_565 ?
B8 B5 B9 B5 100.7(2) . . . 7_565 ?
C1 B5 B9 B6 38.25(18) . . . . ?
B4 B5 B9 B6 100.66(19) . . . . ?
B8 B5 B9 B6 138.0(2) . . . . ?
C1 B5 B9 B8 -62.5(2) . . . 7_565 ?
B4 B5 B9 B8 -0.1(2) . . . 7_565 ?
B6 B5 B9 B8 -100.8(2) . . . 7_565 ?
B8 B5 B9 B8 37.26(17) . . . 7_565 ?
C1 B5 B9 B8 -99.79(18) . . . . ?
B4 B5 B9 B8 -37.38(16) . . . . ?
B6 B5 B9 B8 -138.0(2) . . . . ?
C1 B6 B9 B5 -100.05(17) 7_565 . . . ?
C1 B6 B9 B5 -37.95(14) . . . . ?
B5 B6 B9 B5 -138.0(2) 7_565 . . . ?
C1 B6 B9 B5 37.95(14) 7_565 . . 7_565 ?
C1 B6 B9 B5 100.05(17) . . . 7_565 ?
B5 B6 B9 B5 138.0(2) . . . 7_565 ?
C1 B6 B9 B8 0.41(18) 7_565 . . 7_565 ?
C1 B6 B9 B8 62.51(14) . . . 7_565 ?
B5 B6 B9 B8 100.5(2) . . . 7_565 ?
B5 B6 B9 B8 -37.54(15) 7_565 . . 7_565 ?
C1 B6 B9 B8 -62.51(14) 7_565 . . . ?
C1 B6 B9 B8 -0.41(18) . . . . ?
B5 B6 B9 B8 37.54(15) . . . . ?
B5 B6 B9 B8 -100.5(2) 7_565 . . . ?
B4 B8 B9 B5 37.25(15) . . . . ?
B8 B8 B9 B5 138.01(14) 7_565 . . . ?
B7 B8 B9 B5 99.98(18) . . . . ?
B4 B8 B9 B5 -63.3(2) . . . 7_565 ?
B8 B8 B9 B5 37.51(11) 7_565 . . 7_565 ?
B5 B8 B9 B5 -100.5(2) . . . 7_565 ?
B7 B8 B9 B5 -0.5(2) . . . 7_565 ?
B4 B8 B9 B6 -0.1(2) . . . . ?
B8 B8 B9 B6 100.63(15) 7_565 . . . ?
B5 B8 B9 B6 -37.38(14) . . . . ?
B7 B8 B9 B6 62.60(19) . . . . ?
B4 B8 B9 B8 -100.76(15) . . . 7_565 ?
B5 B8 B9 B8 -138.01(14) . . . 7_565 ?
B7 B8 B9 B8 -38.0(2) . . . 7_565 ?
C14 C13 B10 C1 -153.23(16) . . . . ?
C13 C13 B10 C1 -30.04(18) 7_565 . . . ?
C14 C13 B10 S1 93.44(16) . . . . ?
C13 C13 B10 S1 -143.36(6) 7_565 . . . ?
C14 C13 B10 Br1 -21.0(2) . . . . ?
C13 C13 B10 Br1 102.20(10) 7_565 . . . ?
C1 C1 B10 C13 29.29(18) 7_565 . . . ?
B5 C1 B10 C13 171.79(16) . . . . ?
B6 C1 B10 C13 98.26(18) . . . . ?
B4 C1 B10 C13 -112.00(19) . . . . ?
B3 C1 B10 C13 -39.3(2) . . . . ?
C1 C1 B10 S1 142.65(6) 7_565 . . . ?
B5 C1 B10 S1 -74.85(18) . . . . ?
B6 C1 B10 S1 -148.38(12) . . . . ?
B4 C1 B10 S1 1.4(2) . . . . ?
B3 C1 B10 S1 74.10(15) . . . . ?
C1 C1 B10 Br1 -104.55(9) 7_565 . . . ?
B5 C1 B10 Br1 38.0(2) . . . . ?
B6 C1 B10 Br1 -35.57(18) . . . . ?
B4 C1 B10 Br1 114.16(16) . . . . ?
B3 C1 B10 Br1 -173.10(11) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2104197'
loop_
_audit_author_name
_audit_author_address
'H. S. Chan'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11.50 H30 B12 Br2 S2'
_chemical_formula_weight         522.01

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1932(5)
_cell_length_b                   9.4805(6)
_cell_length_c                   18.3732(12)
_cell_angle_alpha                76.724(2)
_cell_angle_beta                 86.032(2)
_cell_angle_gamma                73.834(2)
_cell_volume                     1171.24(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    3.636
_shelx_estimated_absorpt_T_min   0.264
_shelx_estimated_absorpt_T_max   0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4499
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32855
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4236
_reflns_number_gt                3738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+2.0967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4236
_refine_ls_number_parameters     262
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.26983(6) 0.91205(5) 0.59515(2) 0.04067(15) Uani 1 1 d . . . . .
Br2 Br 0.29412(6) 0.87230(5) 0.93456(2) 0.04328(15) Uani 1 1 d . . . . .
S1 S 0.68942(14) 0.86093(11) 0.66701(5) 0.0333(2) Uani 1 1 d . . . . .
S2 S -0.09192(13) 0.82295(10) 0.87559(5) 0.0320(2) Uani 1 1 d . . . . .
C1 C 0.4222(5) 0.6899(4) 0.74111(18) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.2895(5) 0.6782(4) 0.82338(18) 0.0230(7) Uani 1 1 d . . . . .
C11 C 0.3393(6) 0.9893(4) 0.7387(2) 0.0330(8) Uani 1 1 d . . . . .
H11A H 0.435723 0.979806 0.776701 0.040 Uiso 1 1 calc R U . . .
H11B H 0.322842 1.088441 0.703819 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1454(6) 0.9815(4) 0.7775(2) 0.0329(8) Uani 1 1 d . . . . .
H12A H 0.054076 0.977314 0.740627 0.040 Uiso 1 1 calc R U . . .
H12B H 0.089338 1.073713 0.796860 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7635(7) 0.7763(5) 0.5881(2) 0.0437(10) Uani 1 1 d . . . . .
H13A H 0.781654 0.667300 0.603857 0.066 Uiso 1 1 calc R U . . .
H13B H 0.663646 0.818797 0.549478 0.066 Uiso 1 1 calc R U . . .
H13C H 0.885520 0.796395 0.567983 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6683(7) 1.0545(5) 0.6220(3) 0.0470(11) Uani 1 1 d . . . . .
H14A H 0.627646 1.117494 0.658774 0.070 Uiso 1 1 calc R U . . .
H14B H 0.793888 1.064427 0.600588 0.070 Uiso 1 1 calc R U . . .
H14C H 0.572014 1.086829 0.582083 0.070 Uiso 1 1 calc R U . . .
C15 C -0.2157(7) 1.0072(5) 0.8878(3) 0.0468(11) Uani 1 1 d . . . . .
H15A H -0.230502 1.078277 0.839132 0.070 Uiso 1 1 calc R U . . .
H15B H -0.343756 1.007014 0.909748 0.070 Uiso 1 1 calc R U . . .
H15C H -0.140956 1.037597 0.921103 0.070 Uiso 1 1 calc R U . . .
C16 C -0.0873(7) 0.7219(5) 0.9712(2) 0.0481(11) Uani 1 1 d . . . . .
H16A H -0.021899 0.615212 0.974348 0.072 Uiso 1 1 calc R U . . .
H16B H -0.017375 0.763015 1.001465 0.072 Uiso 1 1 calc R U . . .
H16C H -0.220175 0.732432 0.990110 0.072 Uiso 1 1 calc R U . . .
C17 C 1.0059(14) 0.5528(12) 0.4697(6) 0.089(4) Uani 0.5 1 d D U P . .
C18 C 0.8388(10) 0.5035(9) 0.4794(5) 0.112(3) Uani 1 1 d D U . . .
C19 C 0.7932(17) 0.4025(11) 0.5393(6) 0.072(3) Uani 0.5 1 d D U P . .
C20 C 0.9443(14) 0.3415(10) 0.5947(5) 0.121(3) Uani 1 1 d D U . . .
C21 C 1.1006(17) 0.3985(12) 0.5718(7) 0.076(4) Uani 0.5 1 d D U P . .
B3 B 0.2113(6) 0.6365(4) 0.7463(2) 0.0277(8) Uani 1 1 d . . . . .
H3 H 0.077703 0.708127 0.714753 0.033 Uiso 1 1 calc R U . . .
B4 B 0.4232(6) 0.5446(4) 0.7015(2) 0.0317(9) Uani 1 1 d . . . . .
H4 H 0.430751 0.553236 0.639560 0.038 Uiso 1 1 calc R U . . .
B5 B 0.6237(6) 0.5402(4) 0.7517(2) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.765522 0.545942 0.723674 0.036 Uiso 1 1 calc R U . . .
B6 B 0.5367(6) 0.6298(5) 0.8267(2) 0.0268(8) Uani 1 1 d . . . . .
H6 H 0.618141 0.697136 0.847748 0.032 Uiso 1 1 calc R U . . .
B7 B 0.2001(6) 0.5243(4) 0.8370(2) 0.0299(9) Uani 1 1 d . . . . .
H7 H 0.058413 0.519371 0.865374 0.036 Uiso 1 1 calc R U . . .
B8 B 0.2820(7) 0.4371(5) 0.7606(3) 0.0363(10) Uani 1 1 d . . . . .
H8 H 0.195810 0.374684 0.738208 0.044 Uiso 1 1 calc R U . . .
B9 B 0.5401(7) 0.3781(5) 0.7644(3) 0.0369(10) Uani 1 1 d . . . . .
H9 H 0.625225 0.275357 0.744658 0.044 Uiso 1 1 calc R U . . .
B10 B 0.6128(7) 0.4301(5) 0.8431(3) 0.0356(10) Uani 1 1 d . . . . .
H10 H 0.746707 0.362415 0.875511 0.043 Uiso 1 1 calc R U . . .
B11 B 0.4012(6) 0.5206(4) 0.8874(2) 0.0311(9) Uani 1 1 d . . . . .
H11 H 0.394177 0.513352 0.949185 0.037 Uiso 1 1 calc R U . . .
B12 B 0.4021(7) 0.3648(5) 0.8490(3) 0.0360(10) Uani 1 1 d . . . . .
H12 H 0.396200 0.253573 0.885208 0.043 Uiso 1 1 calc R U . . .
B13 B 0.4177(6) 0.8596(4) 0.6937(2) 0.0262(8) Uani 1 1 d . . . . .
B14 B 0.1721(6) 0.8372(4) 0.8448(2) 0.0257(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.052(4) . ?
Br2 B14 2.053(4) . ?
S1 C13 1.794(4) . ?
S1 C14 1.800(4) . ?
S1 B13 1.985(4) . ?
S2 C15 1.783(4) . ?
S2 C16 1.796(4) . ?
S2 B14 1.976(4) . ?
C1 B13 1.637(5) . ?
C1 B4 1.698(5) . ?
C1 B5 1.708(5) . ?
C1 B3 1.718(5) . ?
C1 B6 1.727(5) . ?
C1 C2 1.729(5) . ?
C2 B14 1.631(5) . ?
C2 B11 1.708(5) . ?
C2 B6 1.709(5) . ?
C2 B7 1.714(5) . ?
C2 B3 1.723(5) . ?
C11 C12 1.534(5) . ?
C11 B13 1.591(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 B14 1.597(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.051(16) 2_766 ?
C17 C17 1.330(19) 2_766 ?
C17 C18 1.393(9) . ?
C17 C18 1.410(9) 2_766 ?
C17 C20 1.460(9) 2_766 ?
C17 C19 1.604(15) 2_766 ?
C18 C21 1.307(8) 2_766 ?
C18 C19 1.369(8) . ?
C19 C20 1.444(9) . ?
C20 C21 1.379(9) . ?
B3 B7 1.768(6) . ?
B3 B8 1.777(6) . ?
B3 B4 1.783(6) . ?
B3 H3 1.1200 . ?
B4 B5 1.752(6) . ?
B4 B9 1.759(6) . ?
B4 B8 1.779(6) . ?
B4 H4 1.1200 . ?
B5 B9 1.764(6) . ?
B5 B6 1.770(6) . ?
B5 B10 1.771(6) . ?
B5 H5 1.1200 . ?
B6 B11 1.774(6) . ?
B6 B10 1.777(6) . ?
B6 H6 1.1200 . ?
B7 B11 1.759(6) . ?
B7 B12 1.764(6) . ?
B7 B8 1.774(6) . ?
B7 H7 1.1200 . ?
B8 B9 1.785(7) . ?
B8 B12 1.792(7) . ?
B8 H8 1.1200 . ?
B9 B10 1.784(7) . ?
B9 B12 1.785(6) . ?
B9 H9 1.1200 . ?
B10 B11 1.772(6) . ?
B10 B12 1.779(7) . ?
B10 H10 1.1200 . ?
B11 B12 1.775(6) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?

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
C13 S1 C14 99.3(2) . . ?
C13 S1 B13 109.3(2) . . ?
C14 S1 B13 103.2(2) . . ?
C15 S2 C16 99.1(2) . . ?
C15 S2 B14 103.9(2) . . ?
C16 S2 B14 109.0(2) . . ?
B13 C1 B4 124.1(3) . . ?
B13 C1 B5 124.1(3) . . ?
B4 C1 B5 61.9(2) . . ?
B13 C1 B3 117.4(3) . . ?
B4 C1 B3 62.9(2) . . ?
B5 C1 B3 112.7(3) . . ?
B13 C1 B6 117.4(3) . . ?
B4 C1 B6 112.3(3) . . ?
B5 C1 B6 62.0(2) . . ?
B3 C1 B6 110.5(3) . . ?
B13 C1 C2 116.3(3) . . ?
B4 C1 C2 109.9(3) . . ?
B5 C1 C2 108.9(2) . . ?
B3 C1 C2 60.0(2) . . ?
B6 C1 C2 59.3(2) . . ?
B14 C2 B11 123.9(3) . . ?
B14 C2 B6 117.6(3) . . ?
B11 C2 B6 62.5(2) . . ?
B14 C2 B7 124.0(3) . . ?
B11 C2 B7 61.8(2) . . ?
B6 C2 B7 112.4(3) . . ?
B14 C2 B3 117.1(3) . . ?
B11 C2 B3 112.5(3) . . ?
B6 C2 B3 111.1(3) . . ?
B7 C2 B3 61.9(2) . . ?
B14 C2 C1 116.5(3) . . ?
B11 C2 C1 109.9(2) . . ?
B6 C2 C1 60.3(2) . . ?
B7 C2 C1 109.0(3) . . ?
B3 C2 C1 59.7(2) . . ?
C12 C11 B13 111.6(3) . . ?
C12 C11 H11A 109.3 . . ?
B13 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
B13 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 B14 111.2(3) . . ?
C11 C12 H12A 109.4 . . ?
B14 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
B14 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C17 125.2(10) 2_766 2_766 ?
C21 C17 C18 62.8(7) 2_766 . ?
C17 C17 C18 62.4(6) 2_766 . ?
C21 C17 C18 173.8(10) 2_766 2_766 ?
C17 C17 C18 61.0(7) 2_766 2_766 ?
C18 C17 C18 123.4(9) . 2_766 ?
C21 C17 C20 64.2(7) 2_766 2_766 ?
C17 C17 C20 169.9(12) 2_766 2_766 ?
C18 C17 C20 126.9(9) . 2_766 ?
C18 C17 C20 109.6(8) 2_766 2_766 ?
C21 C17 C19 120.2(8) 2_766 2_766 ?
C17 C17 C19 114.5(10) 2_766 2_766 ?
C18 C17 C19 176.0(10) . 2_766 ?
C18 C17 C19 53.6(5) 2_766 2_766 ?
C20 C17 C19 56.0(5) 2_766 2_766 ?
C21 C18 C19 172.3(9) 2_766 . ?
C21 C18 C17 45.7(8) 2_766 . ?
C19 C18 C17 127.0(10) . . ?
C21 C18 C17 102.3(9) 2_766 2_766 ?
C19 C18 C17 70.4(8) . 2_766 ?
C17 C18 C17 56.6(9) . 2_766 ?
C18 C19 C20 112.9(9) . . ?
C18 C19 C17 56.0(5) . 2_766 ?
C20 C19 C17 57.0(6) . 2_766 ?
C21 C20 C19 110.4(9) . . ?
C21 C20 C17 43.4(7) . 2_766 ?
C19 C20 C17 67.0(7) . 2_766 ?
C17 C21 C18 71.5(8) 2_766 2_766 ?
C17 C21 C20 72.5(8) 2_766 . ?
C18 C21 C20 143.7(12) 2_766 . ?
C1 B3 C2 60.3(2) . . ?
C1 B3 B7 107.0(3) . . ?
C2 B3 B7 58.8(2) . . ?
C1 B3 B8 106.0(3) . . ?
C2 B3 B8 106.4(3) . . ?
B7 B3 B8 60.1(2) . . ?
C1 B3 B4 58.0(2) . . ?
C2 B3 B4 106.3(3) . . ?
B7 B3 B4 107.6(3) . . ?
B8 B3 B4 60.0(2) . . ?
C1 B3 H3 122.8 . . ?
C2 B3 H3 122.7 . . ?
B7 B3 H3 122.0 . . ?
B8 B3 H3 122.5 . . ?
B4 B3 H3 122.6 . . ?
C1 B4 B5 59.3(2) . . ?
C1 B4 B9 106.9(3) . . ?
B5 B4 B9 60.3(3) . . ?
C1 B4 B8 106.8(3) . . ?
B5 B4 B8 108.7(3) . . ?
B9 B4 B8 60.6(3) . . ?
C1 B4 B3 59.1(2) . . ?
B5 B4 B3 107.6(3) . . ?
B9 B4 B3 108.0(3) . . ?
B8 B4 B3 59.8(2) . . ?
C1 B4 H4 123.1 . . ?
B5 B4 H4 121.5 . . ?
B9 B4 H4 121.6 . . ?
B8 B4 H4 121.5 . . ?
B3 B4 H4 122.1 . . ?
C1 B5 B4 58.8(2) . . ?
C1 B5 B9 106.2(3) . . ?
B4 B5 B9 60.0(3) . . ?
C1 B5 B6 59.5(2) . . ?
B4 B5 B6 107.8(3) . . ?
B9 B5 B6 108.5(3) . . ?
C1 B5 B10 106.9(3) . . ?
B4 B5 B10 108.6(3) . . ?
B9 B5 B10 60.6(3) . . ?
B6 B5 B10 60.2(2) . . ?
C1 B5 H5 123.4 . . ?
B4 B5 H5 121.8 . . ?
B9 B5 H5 121.8 . . ?
B6 B5 H5 121.5 . . ?
B10 B5 H5 121.4 . . ?
C2 B6 C1 60.4(2) . . ?
C2 B6 B5 107.0(3) . . ?
C1 B6 B5 58.5(2) . . ?
C2 B6 B11 58.7(2) . . ?
C1 B6 B11 107.0(3) . . ?
B5 B6 B11 107.9(3) . . ?
C2 B6 B10 106.0(3) . . ?
C1 B6 B10 105.8(3) . . ?
B5 B6 B10 59.9(2) . . ?
B11 B6 B10 59.9(2) . . ?
C2 B6 H6 122.6 . . ?
C1 B6 H6 122.7 . . ?
B5 B6 H6 122.1 . . ?
B11 B6 H6 122.0 . . ?
B10 B6 H6 122.9 . . ?
C2 B7 B11 58.9(2) . . ?
C2 B7 B12 106.6(3) . . ?
B11 B7 B12 60.5(3) . . ?
C2 B7 B3 59.3(2) . . ?
B11 B7 B3 107.9(3) . . ?
B12 B7 B3 108.6(3) . . ?
C2 B7 B8 106.8(3) . . ?
B11 B7 B8 109.2(3) . . ?
B12 B7 B8 60.8(3) . . ?
B3 B7 B8 60.2(2) . . ?
C2 B7 H7 123.4 . . ?
B11 B7 H7 121.4 . . ?
B12 B7 H7 121.5 . . ?
B3 B7 H7 121.6 . . ?
B8 B7 H7 121.2 . . ?
B7 B8 B3 59.7(2) . . ?
B7 B8 B4 107.5(3) . . ?
B3 B8 B4 60.2(2) . . ?
B7 B8 B9 107.0(3) . . ?
B3 B8 B9 107.2(3) . . ?
B4 B8 B9 59.1(2) . . ?
B7 B8 B12 59.3(2) . . ?
B3 B8 B12 107.1(3) . . ?
B4 B8 B12 107.0(3) . . ?
B9 B8 B12 59.9(3) . . ?
B7 B8 H8 122.2 . . ?
B3 B8 H8 122.0 . . ?
B4 B8 H8 122.1 . . ?
B9 B8 H8 122.4 . . ?
B12 B8 H8 122.3 . . ?
B4 B9 B5 59.6(2) . . ?
B4 B9 B10 107.6(3) . . ?
B5 B9 B10 59.9(3) . . ?
B4 B9 B12 108.2(3) . . ?
B5 B9 B12 107.8(3) . . ?
B10 B9 B12 59.8(3) . . ?
B4 B9 B8 60.3(3) . . ?
B5 B9 B8 107.9(3) . . ?
B10 B9 B8 107.9(3) . . ?
B12 B9 B8 60.2(3) . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 122.0 . . ?
B10 B9 H9 122.0 . . ?
B12 B9 H9 121.6 . . ?
B8 B9 H9 121.5 . . ?
B5 B10 B11 108.0(3) . . ?
B5 B10 B6 59.9(2) . . ?
B11 B10 B6 60.0(2) . . ?
B5 B10 B12 107.8(3) . . ?
B11 B10 B12 60.0(3) . . ?
B6 B10 B12 107.7(3) . . ?
B5 B10 B9 59.5(3) . . ?
B11 B10 B9 107.9(3) . . ?
B6 B10 B9 107.3(3) . . ?
B12 B10 B9 60.1(3) . . ?
B5 B10 H10 121.9 . . ?
B11 B10 H10 121.6 . . ?
B6 B10 H10 122.1 . . ?
B12 B10 H10 121.7 . . ?
B9 B10 H10 122.0 . . ?
C2 B11 B7 59.3(2) . . ?
C2 B11 B10 106.3(3) . . ?
B7 B11 B10 107.9(3) . . ?
C2 B11 B6 58.8(2) . . ?
B7 B11 B6 107.3(3) . . ?
B10 B11 B6 60.1(2) . . ?
C2 B11 B12 106.4(3) . . ?
B7 B11 B12 59.9(2) . . ?
B10 B11 B12 60.2(3) . . ?
B6 B11 B12 108.0(3) . . ?
C2 B11 H11 123.4 . . ?
B7 B11 H11 121.9 . . ?
B10 B11 H11 121.9 . . ?
B6 B11 H11 121.9 . . ?
B12 B11 H11 121.9 . . ?
B7 B12 B11 59.6(2) . . ?
B7 B12 B10 107.4(3) . . ?
B11 B12 B10 59.8(3) . . ?
B7 B12 B9 107.5(3) . . ?
B11 B12 B9 107.8(3) . . ?
B10 B12 B9 60.1(3) . . ?
B7 B12 B8 59.9(2) . . ?
B11 B12 B8 107.7(3) . . ?
B10 B12 B8 107.9(3) . . ?
B9 B12 B8 59.9(3) . . ?
B7 B12 H12 122.2 . . ?
B11 B12 H12 122.0 . . ?
B10 B12 H12 121.9 . . ?
B9 B12 H12 121.8 . . ?
B8 B12 H12 121.8 . . ?
C11 B13 C1 115.1(3) . . ?
C11 B13 S1 105.2(3) . . ?
C1 B13 S1 107.2(2) . . ?
C11 B13 Br1 110.3(3) . . ?
C1 B13 Br1 111.5(2) . . ?
S1 B13 Br1 106.97(18) . . ?
C12 B14 C2 114.9(3) . . ?
C12 B14 S2 105.9(3) . . ?
C2 B14 S2 107.3(2) . . ?
C12 B14 Br2 109.8(3) . . ?
C2 B14 Br2 111.5(2) . . ?
S2 B14 Br2 106.92(18) . . ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.091



