# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2294555'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H10 B10 Br2'
_chemical_formula_sum            'C2 H10 B10 Br2'
_chemical_formula_weight         302.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   13.0415(7)
_cell_length_b                   7.4431(4)
_cell_length_c                   11.7318(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1138.80(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      3.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.058
_exptl_absorpt_correction_T_max  0.281
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5594
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.771
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.450
_reflns_Friedel_fraction_full    0.626
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                1839
_reflns_number_total             3552
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 554 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      0.797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Boron cage BH refined with riding coordinates:
 C003(H003), C004(H004), B006(H006), B008(H008), B009(H009), B00A(H00A),
 B00B(H00B), B00C(H00C), B00D(H00D), B00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br01 Br 0.55100(6) 0.28794(9) 0.31694(5) 0.0528(2) Uani 1 1 d . . . . .
Br02 Br 0.57911(6) 0.78395(8) 0.38983(7) 0.0543(2) Uani 1 1 d . . . . .
C003 C 0.7695(6) 0.2915(8) 0.6169(7) 0.0449(14) Uani 1 1 d . . . . .
H003 H 0.810734 0.188343 0.665914 0.054 Uiso 1 1 calc R . . . .
C004 C 0.7804(5) 0.5036(10) 0.6481(6) 0.0495(16) Uani 1 1 d . . . . .
H004 H 0.829069 0.548075 0.719345 0.059 Uiso 1 1 calc R . . . .
B005 B 0.6390(5) 0.3658(8) 0.4411(5) 0.0339(13) Uani 1 1 d . . . . .
B006 B 0.8414(6) 0.4235(10) 0.5296(8) 0.0482(17) Uani 1 1 d . . . . .
H006 H 0.925020 0.413338 0.519510 0.058 Uiso 1 1 calc R . . . .
B007 B 0.6522(5) 0.5981(9) 0.4756(6) 0.0373(13) Uani 1 1 d . . . . .
B008 B 0.7582(5) 0.4772(10) 0.4154(7) 0.0429(16) Uani 1 1 d . . . . .
H008 H 0.786994 0.502755 0.328726 0.051 Uiso 1 1 calc R . . . .
B009 B 0.5838(5) 0.4533(9) 0.5701(6) 0.0381(14) Uani 1 1 d . . . . .
H009 H 0.500431 0.463242 0.582689 0.046 Uiso 1 1 calc R . . . .
B00A B 0.6689(6) 0.6174(9) 0.6238(7) 0.0432(16) Uani 1 1 d . . . . .
H00A H 0.641525 0.734140 0.672548 0.052 Uiso 1 1 calc R . . . .
B00B B 0.6493(6) 0.2427(9) 0.5701(7) 0.0394(15) Uani 1 1 d . . . . .
H00B H 0.609161 0.114728 0.584337 0.047 Uiso 1 1 calc R . . . .
B00C B 0.7771(5) 0.6331(11) 0.5297(7) 0.0475(17) Uani 1 1 d . . . . .
H00C H 0.819187 0.759855 0.518350 0.057 Uiso 1 1 calc R . . . .
B00D B 0.7558(6) 0.2583(10) 0.4747(7) 0.0435(16) Uani 1 1 d . . . . .
H00D H 0.783712 0.140487 0.427397 0.052 Uiso 1 1 calc R . . . .
B00E B 0.6672(6) 0.3983(10) 0.6833(6) 0.0467(17) Uani 1 1 d . . . . .
H00E H 0.640219 0.371862 0.770539 0.056 Uiso 1 1 calc R . . . .


_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
Br01 B005 1.943(6) . ?
Br02 B007 1.959(7) . ?
C003 C004 1.627(9) . ?
C003 B006 1.701(11) . ?
C003 B00B 1.700(10) . ?
C003 B00D 1.696(12) . ?
C003 B00E 1.737(11) . ?
C004 B006 1.709(11) . ?
C004 B00A 1.707(10) . ?
C004 B00C 1.691(11) . ?
C004 B00E 1.721(9) . ?
B005 B007 1.784(8) . ?
B005 B008 1.787(9) . ?
B005 B009 1.799(9) . ?
B005 B00B 1.774(9) . ?
B005 B00D 1.764(9) . ?
B006 B008 1.770(11) . ?
B006 B00C 1.771(11) . ?
B006 B00D 1.781(11) . ?
B007 B008 1.794(9) . ?
B007 B009 1.785(10) . ?
B007 B00A 1.758(11) . ?
B007 B00C 1.767(10) . ?
B008 B00C 1.791(11) . ?
B008 B00D 1.772(10) . ?
B009 B00A 1.766(9) . ?
B009 B00B 1.785(9) . ?
B009 B00E 1.765(10) . ?
B00A B00C 1.794(10) . ?
B00A B00E 1.774(10) . ?
B00B B00D 1.787(11) . ?
B00B B00E 1.778(11) . ?

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
C004 C003 B006 61.8(4) . . ?
C004 C003 B00B 111.2(5) . . ?
C004 C003 B00D 111.8(6) . . ?
C004 C003 B00E 61.4(4) . . ?
B006 C003 B00E 115.4(5) . . ?
B00B C003 B006 115.9(6) . . ?
B00B C003 B00E 62.3(4) . . ?
B00D C003 B006 63.2(5) . . ?
B00D C003 B00B 63.5(5) . . ?
B00D C003 B00E 115.3(5) . . ?
C003 C004 B006 61.2(5) . . ?
C003 C004 B00A 111.6(5) . . ?
C003 C004 B00C 111.4(5) . . ?
C003 C004 B00E 62.4(5) . . ?
B006 C004 B00E 115.8(5) . . ?
B00A C004 B006 115.7(6) . . ?
B00A C004 B00E 62.3(4) . . ?
B00C C004 B006 62.8(5) . . ?
B00C C004 B00A 63.7(4) . . ?
B00C C004 B00E 115.7(5) . . ?
B007 B005 Br01 121.1(4) . . ?
B007 B005 B008 60.3(4) . . ?
B007 B005 B009 59.8(4) . . ?
B008 B005 Br01 121.7(4) . . ?
B008 B005 B009 108.8(5) . . ?
B009 B005 Br01 120.2(4) . . ?
B00B B005 Br01 122.0(4) . . ?
B00B B005 B007 107.4(5) . . ?
B00B B005 B008 108.5(5) . . ?
B00B B005 B009 59.9(4) . . ?
B00D B005 Br01 122.8(4) . . ?
B00D B005 B007 107.8(5) . . ?
B00D B005 B008 59.8(4) . . ?
B00D B005 B009 108.8(5) . . ?
B00D B005 B00B 60.7(4) . . ?
C003 B006 C004 57.0(4) . . ?
C003 B006 B008 104.4(5) . . ?
C003 B006 B00C 104.3(5) . . ?
C003 B006 B00D 58.2(4) . . ?
C004 B006 B008 104.6(5) . . ?
C004 B006 B00C 58.1(4) . . ?
C004 B006 B00D 104.1(5) . . ?
B008 B006 B00C 60.7(4) . . ?
B008 B006 B00D 59.9(4) . . ?
B00C B006 B00D 108.1(5) . . ?
B005 B007 Br02 121.4(4) . . ?
B005 B007 B008 59.9(4) . . ?
B005 B007 B009 60.5(4) . . ?
B008 B007 Br02 121.8(4) . . ?
B009 B007 Br02 120.1(4) . . ?
B009 B007 B008 109.1(5) . . ?
B00A B007 Br02 120.7(4) . . ?
B00A B007 B005 108.4(5) . . ?
B00A B007 B008 109.6(5) . . ?
B00A B007 B009 59.8(4) . . ?
B00A B007 B00C 61.2(4) . . ?
B00C B007 Br02 121.9(4) . . ?
B00C B007 B005 108.3(5) . . ?
B00C B007 B008 60.4(4) . . ?
B00C B007 B009 109.0(5) . . ?
B005 B008 B007 59.7(3) . . ?
B005 B008 B00C 107.1(5) . . ?
B006 B008 B005 107.5(5) . . ?
B006 B008 B007 106.7(5) . . ?
B006 B008 B00C 59.7(4) . . ?
B006 B008 B00D 60.4(4) . . ?
B00C B008 B007 59.1(4) . . ?
B00D B008 B005 59.4(4) . . ?
B00D B008 B007 107.0(5) . . ?
B00D B008 B00C 107.7(5) . . ?
B007 B009 B005 59.7(4) . . ?
B007 B009 B00B 106.9(5) . . ?
B00A B009 B005 107.4(5) . . ?
B00A B009 B007 59.3(4) . . ?
B00A B009 B00B 107.9(5) . . ?
B00B B009 B005 59.3(4) . . ?
B00E B009 B005 107.6(5) . . ?
B00E B009 B007 107.4(5) . . ?
B00E B009 B00A 60.3(4) . . ?
B00E B009 B00B 60.1(4) . . ?
C004 B00A B007 103.3(5) . . ?
C004 B00A B009 104.6(5) . . ?
C004 B00A B00C 57.7(4) . . ?
C004 B00A B00E 59.2(4) . . ?
B007 B00A B009 60.9(4) . . ?
B007 B00A B00C 59.6(4) . . ?
B007 B00A B00E 108.2(5) . . ?
B009 B00A B00C 108.7(5) . . ?
B009 B00A B00E 59.8(4) . . ?
B00E B00A B00C 108.2(5) . . ?
C003 B00B B005 103.6(5) . . ?
C003 B00B B009 104.7(5) . . ?
C003 B00B B00D 58.1(5) . . ?
C003 B00B B00E 59.9(4) . . ?
B005 B00B B009 60.7(4) . . ?
B005 B00B B00D 59.4(4) . . ?
B005 B00B B00E 108.1(5) . . ?
B009 B00B B00D 108.4(5) . . ?
B00E B00B B009 59.4(4) . . ?
B00E B00B B00D 108.9(5) . . ?
C004 B00C B006 59.1(5) . . ?
C004 B00C B007 103.6(5) . . ?
C004 B00C B008 104.5(5) . . ?
C004 B00C B00A 58.6(4) . . ?
B006 B00C B008 59.6(4) . . ?
B006 B00C B00A 108.4(5) . . ?
B007 B00C B006 107.8(5) . . ?
B007 B00C B008 60.6(4) . . ?
B007 B00C B00A 59.1(4) . . ?
B008 B00C B00A 108.1(5) . . ?
C003 B00D B005 104.2(5) . . ?
C003 B00D B006 58.5(4) . . ?
C003 B00D B008 104.5(5) . . ?
C003 B00D B00B 58.3(5) . . ?
B005 B00D B006 108.0(5) . . ?
B005 B00D B008 60.7(4) . . ?
B005 B00D B00B 59.9(4) . . ?
B006 B00D B00B 107.8(5) . . ?
B008 B00D B006 59.8(4) . . ?
B008 B00D B00B 108.6(5) . . ?
C003 B00E B009 104.0(5) . . ?
C003 B00E B00A 103.6(5) . . ?
C003 B00E B00B 57.8(4) . . ?
C004 B00E C003 56.1(4) . . ?
C004 B00E B009 104.0(5) . . ?
C004 B00E B00A 58.4(4) . . ?
C004 B00E B00B 103.3(5) . . ?
B009 B00E B00A 59.9(4) . . ?
B009 B00E B00B 60.5(4) . . ?
B00A B00E B00B 107.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2294648'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H10 B10 Cl2'
_chemical_formula_sum            'C2 H10 B10 Cl2'
_chemical_formula_weight         213.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   12.7212(14)
_cell_length_b                   7.2601(8)
_cell_length_c                   11.5565(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1067.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0451 before and 0.0262 after correction. The Ratio of minimum to maximum transmission is 0.8814. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6096
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                2126
_reflns_number_total             2496
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Boron cage BH refined with riding coordinates:
 C2(H2), C1(H1), B005(H005), B006(H006), B009(H009), B00A(H00A), B00B(H00B),
 B00C(H00C), B00D(H00D), B00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cl01 Cl 0.44391(8) 0.29602(13) 0.32033(7) 0.0552(3) Uani 1 1 d . . . . .
Cl02 Cl 0.41935(8) 0.78544(12) 0.38485(8) 0.0532(3) Uani 1 1 d . . . . .
C2 C 0.2315(3) 0.3057(4) 0.6169(3) 0.0392(7) Uani 1 1 d . . . . .
H2 H 0.189532 0.201744 0.668601 0.047 Uiso 1 1 calc R . . . .
C1 C 0.2214(3) 0.5240(5) 0.6466(3) 0.0448(8) Uani 1 1 d . . . . .
H1 H 0.172606 0.572341 0.719057 0.054 Uiso 1 1 calc R . . . .
B005 B 0.2413(3) 0.4914(5) 0.4112(3) 0.0391(8) Uani 1 1 d . . . . .
H005 H 0.211174 0.516264 0.323391 0.047 Uiso 1 1 calc R . . . .
B006 B 0.3354(3) 0.6372(5) 0.6201(3) 0.0397(8) Uani 1 1 d . . . . .
H006 H 0.364637 0.757119 0.668583 0.048 Uiso 1 1 calc R . . . .
B007 B 0.3626(3) 0.3757(5) 0.4371(3) 0.0336(7) Uani 1 1 d . . . . .
B008 B 0.3513(3) 0.6140(5) 0.4689(3) 0.0341(7) Uani 1 1 d . . . . .
B009 B 0.4210(3) 0.4653(5) 0.5655(3) 0.0332(7) Uani 1 1 d . . . . .
H009 H 0.506675 0.473426 0.576980 0.040 Uiso 1 1 calc R . . . .
B00A B 0.2422(3) 0.2687(5) 0.4734(3) 0.0382(8) Uani 1 1 d . . . . .
H00A H 0.211741 0.147690 0.426989 0.046 Uiso 1 1 calc R . . . .
B00B B 0.3520(3) 0.2518(5) 0.5688(3) 0.0349(8) Uani 1 1 d . . . . .
H00B H 0.392017 0.119713 0.584051 0.042 Uiso 1 1 calc R . . . .
B00C B 0.3362(3) 0.4135(5) 0.6812(3) 0.0405(8) Uani 1 1 d . . . . .
H00C H 0.364614 0.387294 0.769628 0.049 Uiso 1 1 calc R . . . .
B00D B 0.2243(3) 0.6543(6) 0.5256(4) 0.0452(9) Uani 1 1 d . . . . .
H00D H 0.182076 0.785165 0.513620 0.054 Uiso 1 1 calc R . . . .
B00E B 0.1567(3) 0.4405(6) 0.5275(4) 0.0461(9) Uani 1 1 d . . . . .
H00E H 0.070846 0.431660 0.517988 0.055 Uiso 1 1 calc R . . . .


_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
Cl01 B007 1.796(4) . ?
Cl02 B008 1.801(4) . ?
C2 C1 1.627(5) . ?
C2 B00A 1.686(6) . ?
C2 B00B 1.678(5) . ?
C2 B00C 1.715(5) . ?
C2 B00E 1.712(5) . ?
C1 B006 1.695(5) . ?
C1 B00C 1.713(5) . ?
C1 B00D 1.689(6) . ?
C1 B00E 1.714(6) . ?
B005 B007 1.783(5) . ?
B005 B008 1.787(5) . ?
B005 B00A 1.769(5) . ?
B005 B00D 1.787(6) . ?
B005 B00E 1.760(6) . ?
B006 B008 1.766(5) . ?
B006 B009 1.772(5) . ?
B006 B00C 1.772(5) . ?
B006 B00D 1.790(6) . ?
B007 B008 1.775(5) . ?
B007 B009 1.782(5) . ?
B007 B00A 1.768(5) . ?
B007 B00B 1.773(5) . ?
B008 B009 1.788(5) . ?
B008 B00D 1.767(6) . ?
B009 B00B 1.781(5) . ?
B009 B00C 1.759(5) . ?
B00A B00B 1.784(6) . ?
B00A B00E 1.769(6) . ?
B00B B00C 1.762(5) . ?
B00D B00E 1.775(6) . ?

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
C1 C2 B00A 111.6(3) . . ?
C1 C2 B00B 111.6(3) . . ?
C1 C2 B00C 61.6(2) . . ?
C1 C2 B00E 61.7(2) . . ?
B00A C2 B00C 115.9(3) . . ?
B00A C2 B00E 62.7(2) . . ?
B00B C2 B00A 64.1(2) . . ?
B00B C2 B00C 62.6(2) . . ?
B00B C2 B00E 116.2(3) . . ?
B00E C2 B00C 115.6(3) . . ?
C2 C1 B006 111.6(3) . . ?
C2 C1 B00C 61.7(2) . . ?
C2 C1 B00D 111.7(3) . . ?
C2 C1 B00E 61.6(2) . . ?
B006 C1 B00C 62.6(2) . . ?
B006 C1 B00E 115.9(3) . . ?
B00C C1 B00E 115.5(3) . . ?
B00D C1 B006 63.9(2) . . ?
B00D C1 B00C 115.9(3) . . ?
B00D C1 B00E 62.9(2) . . ?
B007 B005 B008 59.62(19) . . ?
B007 B005 B00D 107.0(2) . . ?
B008 B005 B00D 59.3(2) . . ?
B00A B005 B007 59.7(2) . . ?
B00A B005 B008 107.4(2) . . ?
B00A B005 B00D 107.8(3) . . ?
B00E B005 B007 107.6(3) . . ?
B00E B005 B008 107.3(3) . . ?
B00E B005 B00A 60.1(2) . . ?
B00E B005 B00D 60.0(2) . . ?
C1 B006 B008 103.3(3) . . ?
C1 B006 B009 104.4(3) . . ?
C1 B006 B00C 59.2(2) . . ?
C1 B006 B00D 57.9(2) . . ?
B008 B006 B009 60.7(2) . . ?
B008 B006 B00C 107.8(3) . . ?
B008 B006 B00D 59.6(2) . . ?
B009 B006 B00C 59.5(2) . . ?
B009 B006 B00D 108.5(3) . . ?
B00C B006 B00D 108.1(3) . . ?
B005 B007 Cl01 121.6(2) . . ?
B005 B007 B009 109.1(2) . . ?
B008 B007 Cl01 121.1(2) . . ?
B008 B007 B005 60.3(2) . . ?
B008 B007 B009 60.4(2) . . ?
B009 B007 Cl01 120.2(2) . . ?
B00A B007 Cl01 122.4(2) . . ?
B00A B007 B005 59.8(2) . . ?
B00A B007 B008 108.0(2) . . ?
B00A B007 B009 108.9(2) . . ?
B00A B007 B00B 60.5(2) . . ?
B00B B007 Cl01 121.7(2) . . ?
B00B B007 B005 108.5(2) . . ?
B00B B007 B008 108.1(2) . . ?
B00B B007 B009 60.1(2) . . ?
B005 B008 Cl02 121.3(2) . . ?
B005 B008 B009 108.7(2) . . ?
B006 B008 Cl02 121.5(2) . . ?
B006 B008 B005 109.1(3) . . ?
B006 B008 B007 107.9(3) . . ?
B006 B008 B009 59.8(2) . . ?
B006 B008 B00D 60.9(2) . . ?
B007 B008 Cl02 121.5(2) . . ?
B007 B008 B005 60.1(2) . . ?
B007 B008 B009 60.0(2) . . ?
B009 B008 Cl02 121.0(2) . . ?
B00D B008 Cl02 121.7(2) . . ?
B00D B008 B005 60.3(2) . . ?
B00D B008 B007 108.2(3) . . ?
B00D B008 B009 108.8(3) . . ?
B006 B009 B007 107.3(2) . . ?
B006 B009 B008 59.5(2) . . ?
B006 B009 B00B 107.6(3) . . ?
B007 B009 B008 59.6(2) . . ?
B00B B009 B007 59.68(19) . . ?
B00B B009 B008 107.1(3) . . ?
B00C B009 B006 60.3(2) . . ?
B00C B009 B007 107.4(2) . . ?
B00C B009 B008 107.5(3) . . ?
B00C B009 B00B 59.7(2) . . ?
C2 B00A B005 104.7(3) . . ?
C2 B00A B007 103.5(3) . . ?
C2 B00A B00B 57.7(2) . . ?
C2 B00A B00E 59.3(2) . . ?
B005 B00A B00B 108.6(3) . . ?
B007 B00A B005 60.5(2) . . ?
B007 B00A B00B 59.9(2) . . ?
B007 B00A B00E 107.9(3) . . ?
B00E B00A B005 59.7(2) . . ?
B00E B00A B00B 108.1(3) . . ?
C2 B00B B007 103.6(3) . . ?
C2 B00B B009 104.7(2) . . ?
C2 B00B B00A 58.2(2) . . ?
C2 B00B B00C 59.7(2) . . ?
B007 B00B B009 60.2(2) . . ?
B007 B00B B00A 59.6(2) . . ?
B009 B00B B00A 108.2(3) . . ?
B00C B00B B007 107.7(2) . . ?
B00C B00B B009 59.5(2) . . ?
B00C B00B B00A 108.7(3) . . ?
C2 B00C B006 104.0(3) . . ?
C2 B00C B009 104.2(3) . . ?
C2 B00C B00B 57.7(2) . . ?
C1 B00C C2 56.7(2) . . ?
C1 B00C B006 58.2(2) . . ?
C1 B00C B009 104.2(3) . . ?
C1 B00C B00B 103.7(3) . . ?
B009 B00C B006 60.2(2) . . ?
B009 B00C B00B 60.8(2) . . ?
B00B B00C B006 108.5(3) . . ?
C1 B00D B005 104.1(3) . . ?
C1 B00D B006 58.2(2) . . ?
C1 B00D B008 103.5(3) . . ?
C1 B00D B00E 59.3(2) . . ?
B005 B00D B006 108.0(3) . . ?
B008 B00D B005 60.4(2) . . ?
B008 B00D B006 59.5(2) . . ?
B008 B00D B00E 107.6(3) . . ?
B00E B00D B005 59.3(2) . . ?
B00E B00D B006 108.3(3) . . ?
C2 B00E C1 56.7(2) . . ?
C2 B00E B005 104.0(3) . . ?
C2 B00E B00A 57.9(2) . . ?
C2 B00E B00D 103.8(3) . . ?
C1 B00E B005 104.2(3) . . ?
C1 B00E B00A 103.8(3) . . ?
C1 B00E B00D 57.9(2) . . ?
B005 B00E B00A 60.2(2) . . ?
B005 B00E B00D 60.7(2) . . ?
B00A B00E B00D 108.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2294802'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H11 B10 Cl'
_chemical_formula_sum            'C2 H11 B10 Cl'
_chemical_formula_weight         178.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
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                   7.119(6)
_cell_length_b                   11.824(6)
_cell_length_c                   11.636(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.5
_cell_angle_gamma                90
_cell_volume                     979.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.6737.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2725
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.882
_diffrn_reflns_theta_min         1.750
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.720
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                1564
_reflns_number_total             2327
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+1.2407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.778(5)
 0.222(5)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Restrained distances
 C1-C2
 1.6 with sigma of 0.001
4.a Boron cage BH refined with riding coordinates:
 C1(H1), C2(H2), B6(H6), B2(H2A), B3(H3), B5(H5), B4(H4), B1(H1A), B10(H10),
 B9(H9), B8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.2431(8) 0.55372(13) 0.3414(4) 0.0755(7) Uani 1 1 d . . . . .
C1 C 0.5838(8) 0.8150(5) 0.5026(4) 0.074(3) Uani 1 1 d D . . . .
H1 H 0.606706 0.905982 0.488486 0.089 Uiso 1 1 calc R . . . .
C2 C 0.6889(7) 0.7501(5) 0.6047(4) 0.0616(19) Uani 1 1 d D . . . .
H2 H 0.786688 0.795547 0.661443 0.074 Uiso 1 1 calc R . . . .
B6 B 0.3475(14) 0.6528(7) 0.5795(8) 0.0541(19) Uani 1 1 d . . . . .
H6 H 0.210604 0.628429 0.615617 0.065 Uiso 1 1 calc R . . . .
B2 B 0.3708(17) 0.7634(6) 0.4792(9) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.251034 0.813859 0.448567 0.079 Uiso 1 1 calc R . . . .
B3 B 0.5570(19) 0.7293(8) 0.3867(8) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.559365 0.756313 0.296201 0.096 Uiso 1 1 calc R . . . .
B7 B 0.4059(14) 0.6227(5) 0.4374(7) 0.0495(19) Uani 1 1 d . . . . .
B5 B 0.5557(18) 0.6491(9) 0.6612(10) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.558191 0.623415 0.752091 0.085 Uiso 1 1 calc R . . . .
B4 B 0.7589(19) 0.7261(8) 0.4688(10) 0.088(3) Uani 1 1 d . . . . .
H4 H 0.894462 0.752718 0.432287 0.106 Uiso 1 1 calc R . . . .
B1 B 0.4575(16) 0.7789(8) 0.6188(9) 0.070(3) Uani 1 1 d . . . . .
H1A H 0.395820 0.838611 0.680711 0.084 Uiso 1 1 calc R . . . .
B10 B 0.5211(14) 0.5526(6) 0.5501(9) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.498289 0.461987 0.566358 0.072 Uiso 1 1 calc R . . . .
B9 B 0.7420(17) 0.6160(7) 0.5719(11) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.865427 0.569439 0.603514 0.098 Uiso 1 1 calc R . . . .
B8 B 0.6505(16) 0.5997(8) 0.4319(11) 0.083(3) Uani 1 1 d . . . . .
H8 H 0.714279 0.540062 0.370746 0.099 Uiso 1 1 calc R . . . .


_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
Cl1 B7 1.804(8) . ?
C1 C2 1.6002(15) . ?
C1 B2 1.657(13) . ?
C1 B3 1.698(11) . ?
C1 B4 1.677(15) . ?
C1 B1 1.680(14) . ?
C2 B5 1.661(12) . ?
C2 B4 1.682(12) . ?
C2 B1 1.690(13) . ?
C2 B9 1.673(11) . ?
B6 B2 1.760(11) . ?
B6 B7 1.741(12) . ?
B6 B5 1.762(12) . ?
B6 B1 1.745(13) . ?
B6 B10 1.746(13) . ?
B2 B3 1.754(15) . ?
B2 B7 1.751(10) . ?
B2 B1 1.748(13) . ?
B3 B7 1.759(11) . ?
B3 B4 1.727(17) . ?
B3 B8 1.752(15) . ?
B7 B10 1.754(11) . ?
B7 B8 1.763(14) . ?
B5 B1 1.757(14) . ?
B5 B10 1.743(14) . ?
B5 B9 1.730(18) . ?
B4 B9 1.774(16) . ?
B4 B8 1.736(12) . ?
B10 B9 1.761(13) . ?
B10 B8 1.746(14) . ?
B9 B8 1.765(16) . ?

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
C2 C1 B2 111.9(5) . . ?
C2 C1 B3 110.8(6) . . ?
C2 C1 B4 61.7(5) . . ?
C2 C1 B1 62.0(5) . . ?
B2 C1 B3 63.0(6) . . ?
B2 C1 B4 114.3(6) . . ?
B2 C1 B1 63.2(6) . . ?
B4 C1 B3 61.5(6) . . ?
B4 C1 B1 115.3(6) . . ?
B1 C1 B3 115.3(6) . . ?
C1 C2 B5 111.9(6) . . ?
C1 C2 B4 61.4(6) . . ?
C1 C2 B1 61.3(5) . . ?
C1 C2 B9 113.0(6) . . ?
B5 C2 B4 114.9(6) . . ?
B5 C2 B1 63.2(6) . . ?
B5 C2 B9 62.5(7) . . ?
B4 C2 B1 114.5(6) . . ?
B9 C2 B4 63.9(6) . . ?
B9 C2 B1 115.7(6) . . ?
B2 B6 B5 107.3(6) . . ?
B7 B6 B2 60.0(4) . . ?
B7 B6 B5 107.9(7) . . ?
B7 B6 B1 108.5(6) . . ?
B7 B6 B10 60.4(5) . . ?
B1 B6 B2 59.8(5) . . ?
B1 B6 B5 60.1(5) . . ?
B1 B6 B10 108.3(6) . . ?
B10 B6 B2 107.9(6) . . ?
B10 B6 B5 59.6(6) . . ?
C1 B2 B6 104.5(5) . . ?
C1 B2 B3 59.6(6) . . ?
C1 B2 B7 105.4(7) . . ?
C1 B2 B1 59.0(5) . . ?
B3 B2 B6 107.9(6) . . ?
B7 B2 B6 59.4(5) . . ?
B7 B2 B3 60.3(5) . . ?
B1 B2 B6 59.7(5) . . ?
B1 B2 B3 109.1(8) . . ?
B1 B2 B7 107.9(6) . . ?
C1 B3 B2 57.3(6) . . ?
C1 B3 B7 103.3(6) . . ?
C1 B3 B4 58.7(6) . . ?
C1 B3 B8 103.9(7) . . ?
B2 B3 B7 59.8(5) . . ?
B2 B3 B8 107.7(6) . . ?
B4 B3 B2 107.1(7) . . ?
B4 B3 B7 107.9(7) . . ?
B4 B3 B8 59.9(6) . . ?
B8 B3 B7 60.3(5) . . ?
B6 B7 Cl1 121.8(6) . . ?
B6 B7 B2 60.5(5) . . ?
B6 B7 B3 108.5(5) . . ?
B6 B7 B10 59.9(5) . . ?
B6 B7 B8 107.6(6) . . ?
B2 B7 Cl1 120.6(6) . . ?
B2 B7 B3 60.0(6) . . ?
B2 B7 B10 108.0(6) . . ?
B2 B7 B8 107.3(6) . . ?
B3 B7 Cl1 120.6(5) . . ?
B3 B7 B8 59.6(6) . . ?
B10 B7 Cl1 123.3(4) . . ?
B10 B7 B3 107.7(7) . . ?
B10 B7 B8 59.5(6) . . ?
B8 B7 Cl1 122.8(5) . . ?
C2 B5 B6 104.4(6) . . ?
C2 B5 B1 59.2(5) . . ?
C2 B5 B10 104.9(7) . . ?
C2 B5 B9 59.1(6) . . ?
B1 B5 B6 59.5(5) . . ?
B10 B5 B6 59.8(5) . . ?
B10 B5 B1 107.9(6) . . ?
B9 B5 B6 109.0(7) . . ?
B9 B5 B1 109.5(7) . . ?
B9 B5 B10 60.9(6) . . ?
C1 B4 C2 56.9(4) . . ?
C1 B4 B3 59.8(6) . . ?
C1 B4 B9 104.5(7) . . ?
C1 B4 B8 105.5(8) . . ?
C2 B4 B3 105.7(8) . . ?
C2 B4 B9 57.8(5) . . ?
C2 B4 B8 104.2(7) . . ?
B3 B4 B9 109.5(7) . . ?
B3 B4 B8 60.8(6) . . ?
B8 B4 B9 60.4(6) . . ?
C1 B1 C2 56.7(4) . . ?
C1 B1 B6 104.3(6) . . ?
C1 B1 B2 57.8(5) . . ?
C1 B1 B5 103.6(7) . . ?
C2 B1 B6 103.9(6) . . ?
C2 B1 B2 103.4(7) . . ?
C2 B1 B5 57.6(5) . . ?
B6 B1 B2 60.5(5) . . ?
B6 B1 B5 60.4(5) . . ?
B2 B1 B5 108.1(6) . . ?
B6 B10 B7 59.7(4) . . ?
B6 B10 B9 108.3(6) . . ?
B6 B10 B8 108.1(6) . . ?
B7 B10 B9 108.9(6) . . ?
B5 B10 B6 60.7(5) . . ?
B5 B10 B7 108.1(5) . . ?
B5 B10 B9 59.2(6) . . ?
B5 B10 B8 107.5(6) . . ?
B8 B10 B7 60.5(6) . . ?
B8 B10 B9 60.4(6) . . ?
C2 B9 B5 58.4(5) . . ?
C2 B9 B4 58.3(5) . . ?
C2 B9 B10 103.6(7) . . ?
C2 B9 B8 103.3(7) . . ?
B5 B9 B4 107.0(7) . . ?
B5 B9 B10 59.9(6) . . ?
B5 B9 B8 107.2(7) . . ?
B10 B9 B4 106.0(7) . . ?
B10 B9 B8 59.4(5) . . ?
B8 B9 B4 58.7(6) . . ?
B3 B8 B7 60.1(6) . . ?
B3 B8 B9 108.8(6) . . ?
B7 B8 B9 108.3(7) . . ?
B4 B8 B3 59.3(6) . . ?
B4 B8 B7 107.3(7) . . ?
B4 B8 B10 108.3(7) . . ?
B4 B8 B9 60.9(6) . . ?
B10 B8 B3 108.4(7) . . ?
B10 B8 B7 60.0(5) . . ?
B10 B8 B9 60.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.778(5)
2 0.222(5)

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294556'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H11 B10 Br'
_chemical_formula_sum            'C2 H11 B10 Br'
_chemical_formula_weight         223.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.8936(14)
_cell_length_b                   24.047(5)
_cell_length_c                   7.1162(15)
_cell_angle_alpha                90
_cell_angle_beta                 118.610(3)
_cell_angle_gamma                90
_cell_volume                     1035.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2073
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0393 after correction.
The Ratio of minimum to maximum transmission is 0.4557.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6221
_diffrn_reflns_point_group_measured_fraction_full 0.782
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.489
_reflns_Friedel_fraction_full    0.553
_reflns_Friedel_fraction_max     0.504
_reflns_number_gt                2553
_reflns_number_total             4764
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+1.6951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(4)
 0.42(4)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Restrained distances
 C1-C2 = C4-C3
 1.745 with sigma of 0.002
 C1-C2 \\sim C4-C3
 with sigma of 0.0001
4. Rigid bond restraints
 B1, B6, B2, B7, B3, B8, B4, B9, B10, B5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
B1 \\sim B2 \\sim B6 \\sim B5 \\sim B10 \\sim B9 \\sim B8 \\sim B4 \\sim B3
\\sim B7: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Br1 \\sim Br2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
6.a Boron cage BH refined with riding coordinates:
 C3(H3A), B16(H16), C2(H2), B13(H13), B9(H9), B15(H15), C4(H4A), B18(H18),
 B12(H12), B17(H17), B19(H19), B14(H14), B2(H2A), B10(H10), B5(H5), B1(H1),
 B6(H6), B11(H11), B4(H4), C1(H1A), B8(H8), B3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.05580(15) 0.5482(3) 0.40948(19) 0.0556(4) Uani 1 1 d . U . . .
Br2 Br 0.9966(3) 0.2960(3) 1.2219(2) 0.0954(6) Uani 1 1 d . U . . .
C3 C 0.8516(13) 0.4386(3) 0.6311(6) 0.0515(14) Uani 1 1 d D U . . .
H3A H 0.820161 0.467732 0.500436 0.062 Uiso 1 1 calc R . . . .
B16 B 0.788(2) 0.4130(7) 0.975(2) 0.0484(15) Uani 1 1 d . U . . .
H16 H 0.718301 0.422915 1.081283 0.058 Uiso 1 1 calc R . . . .
B20 B 0.938(2) 0.3512(6) 0.9985(19) 0.0465(14) Uani 1 1 d . U . . .
C2 C 0.3803(6) 0.6779(2) 0.1019(15) 0.0648(12) Uani 1 1 d D U . . .
H2 H 0.233882 0.705036 0.035883 0.078 Uiso 1 1 calc R . . . .
B13 B 0.996(2) 0.3826(7) 0.662(2) 0.0523(18) Uani 1 1 d . U . . .
H13 H 1.066523 0.372549 0.556951 0.063 Uiso 1 1 calc R . . . .
B7 B 0.799(2) 0.5994(8) 0.290(3) 0.0640(11) Uani 1 1 d . U . . .
B9 B 0.415(2) 0.6309(7) 0.273(3) 0.0642(11) Uani 1 1 d . U . . .
H9 H 0.294189 0.624626 0.330198 0.077 Uiso 1 1 calc R . . . .
B15 B 1.080(2) 0.4159(7) 1.062(2) 0.0502(16) Uani 1 1 d . U . . .
H15 H 1.200817 0.427380 1.227179 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9007(13) 0.4659(3) 0.8770(6) 0.0518(14) Uani 1 1 d D U . . .
H4A H 0.903810 0.510110 0.917784 0.062 Uiso 1 1 calc R . . . .
B18 B 0.899(2) 0.3313(7) 0.746(2) 0.0511(17) Uani 1 1 d . U . . .
H18 H 0.903576 0.287450 0.703589 0.061 Uiso 1 1 calc R . . . .
B12 B 0.713(2) 0.3793(7) 0.556(2) 0.053(2) Uani 1 1 d . U . . .
H12 H 0.595861 0.368111 0.390256 0.064 Uiso 1 1 calc R . . . .
B17 B 0.675(2) 0.3598(7) 0.774(2) 0.0543(18) Uani 1 1 d . U . . .
H17 H 0.531660 0.334812 0.751389 0.065 Uiso 1 1 calc R . . . .
B19 B 1.141(2) 0.3653(7) 0.918(2) 0.0549(17) Uani 1 1 d . U . . .
H19 H 1.301538 0.344058 0.988005 0.066 Uiso 1 1 calc R . . . .
B14 B 1.115(2) 0.4355(8) 0.842(3) 0.0605(18) Uani 1 1 d . U . . .
H14 H 1.255495 0.460746 0.857255 0.073 Uiso 1 1 calc R . . . .
B2 B 0.761(2) 0.6490(7) 0.102(3) 0.0644(11) Uani 1 1 d . U . . .
H2A H 0.880131 0.654188 0.041045 0.077 Uiso 1 1 calc R . . . .
B10 B 0.535(2) 0.5753(8) 0.241(3) 0.0642(11) Uani 1 1 d . U . . .
H10 H 0.503096 0.532591 0.274515 0.077 Uiso 1 1 calc R . . . .
B5 B 0.332(2) 0.6135(8) 0.018(3) 0.0644(11) Uani 1 1 d . U . . .
H5 H 0.167518 0.596854 -0.092782 0.077 Uiso 1 1 calc R . . . .
B1 B 0.476(2) 0.6581(7) -0.068(3) 0.0646(11) Uani 1 1 d . U . . .
H1 H 0.407655 0.670210 -0.237055 0.078 Uiso 1 1 calc R . . . .
B6 B 0.581(2) 0.5921(8) 0.020(3) 0.0644(11) Uani 1 1 d . U . . .
H6 H 0.582020 0.560220 -0.090372 0.077 Uiso 1 1 calc R . . . .
B11 B 0.649(2) 0.4297(8) 0.696(2) 0.0579(19) Uani 1 1 d . U . . .
H11 H 0.488657 0.451359 0.621735 0.069 Uiso 1 1 calc R . . . .
B4 B 0.576(2) 0.6894(8) 0.364(3) 0.0650(11) Uani 1 1 d . U . . .
H4 H 0.566448 0.720316 0.473715 0.078 Uiso 1 1 calc R . . . .
C1 C 0.6299(6) 0.7085(2) 0.1521(15) 0.0658(12) Uani 1 1 d D U . . .
H1A H 0.658217 0.752238 0.126559 0.079 Uiso 1 1 calc R . . . .
B8 B 0.688(2) 0.6208(8) 0.449(3) 0.0644(11) Uani 1 1 d . U . . .
H8 H 0.757986 0.607594 0.616848 0.077 Uiso 1 1 calc R . . . .
B3 B 0.824(2) 0.6691(8) 0.361(3) 0.0646(11) Uani 1 1 d . U . . .
H3 H 0.983544 0.688052 0.470266 0.077 Uiso 1 1 calc R . . . .


_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 B7 1.982(14) . ?
Br2 B20 1.957(13) . ?
C3 H3A 1.1000 . ?
C3 B13 1.624(16) . ?
C3 C4 1.7435(18) . ?
C3 B12 1.655(17) . ?
C3 B14 1.717(16) . ?
C3 B11 1.685(15) . ?
B16 H16 1.1000 . ?
B16 B20 1.771(19) . ?
B16 B15 1.805(18) . ?
B16 C4 1.796(16) . ?
B16 B17 1.79(2) . ?
B16 B11 1.783(18) . ?
B20 B15 1.781(19) . ?
B20 B18 1.754(18) . ?
B20 B17 1.760(17) . ?
B20 B19 1.782(19) . ?
C2 H2 1.1000 . ?
C2 B9 1.591(18) . ?
C2 B5 1.64(2) . ?
C2 B1 1.70(2) . ?
C2 B4 1.724(19) . ?
C2 C1 1.7435(18) . ?
B13 H13 1.1000 . ?
B13 B18 1.642(19) . ?
B13 B12 1.721(17) . ?
B13 B19 1.65(2) . ?
B13 B14 1.71(2) . ?
B7 B2 1.72(2) . ?
B7 B10 1.78(2) . ?
B7 B6 1.79(2) . ?
B7 B8 1.72(2) . ?
B7 B3 1.74(2) . ?
B9 H9 1.1000 . ?
B9 B10 1.64(2) . ?
B9 B5 1.67(3) . ?
B9 B4 1.71(2) . ?
B9 B8 1.71(2) . ?
B15 H15 1.1000 . ?
B15 C4 1.775(15) . ?
B15 B19 1.768(19) . ?
B15 B14 1.76(2) . ?
C4 H4A 1.1000 . ?
C4 B14 1.773(16) . ?
C4 B11 1.814(17) . ?
B18 H18 1.1000 . ?
B18 B12 1.773(19) . ?
B18 B17 1.789(19) . ?
B18 B19 1.728(19) . ?
B12 H12 1.1000 . ?
B12 B17 1.755(18) . ?
B12 B11 1.75(2) . ?
B17 H17 1.1000 . ?
B17 B11 1.75(2) . ?
B19 H19 1.1000 . ?
B19 B14 1.76(2) . ?
B14 H14 1.1000 . ?
B2 H2A 1.1000 . ?
B2 B1 1.76(2) . ?
B2 B6 1.75(2) . ?
B2 C1 1.819(18) . ?
B2 B3 1.75(2) . ?
B10 H10 1.1000 . ?
B10 B5 1.78(2) . ?
B10 B6 1.80(2) . ?
B10 B8 1.73(2) . ?
B5 H5 1.1000 . ?
B5 B1 1.76(2) . ?
B5 B6 1.789(19) . ?
B1 H1 1.1000 . ?
B1 B6 1.73(2) . ?
B1 C1 1.86(2) . ?
B6 H6 1.1000 . ?
B11 H11 1.1000 . ?
B4 H4 1.1000 . ?
B4 C1 1.782(19) . ?
B4 B8 1.80(2) . ?
B4 B3 1.789(19) . ?
C1 H1A 1.1000 . ?
C1 B3 1.728(17) . ?
B8 H8 1.1000 . ?
B8 B3 1.78(2) . ?
B3 H3 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 C3 H3A 120.3 . . ?
B13 C3 C4 111.3(6) . . ?
B13 C3 B12 63.3(8) . . ?
B13 C3 B14 61.4(8) . . ?
B13 C3 B11 113.0(9) . . ?
C4 C3 H3A 118.3 . . ?
B12 C3 H3A 115.3 . . ?
B12 C3 C4 116.8(7) . . ?
B12 C3 B14 116.8(9) . . ?
B12 C3 B11 63.4(8) . . ?
B14 C3 H3A 117.5 . . ?
B14 C3 C4 61.6(6) . . ?
B11 C3 H3A 117.4 . . ?
B11 C3 C4 63.8(6) . . ?
B11 C3 B14 115.2(7) . . ?
B20 B16 H16 122.8 . . ?
B20 B16 B15 59.7(7) . . ?
B20 B16 C4 106.9(8) . . ?
B20 B16 B17 59.2(8) . . ?
B20 B16 B11 105.9(9) . . ?
B15 B16 H16 122.4 . . ?
C4 B16 H16 121.7 . . ?
C4 B16 B15 59.1(6) . . ?
B17 B16 H16 122.5 . . ?
B17 B16 B15 106.8(9) . . ?
B17 B16 C4 107.5(8) . . ?
B11 B16 H16 122.5 . . ?
B11 B16 B15 107.0(9) . . ?
B11 B16 C4 60.9(7) . . ?
B11 B16 B17 58.7(8) . . ?
B16 B20 Br2 122.1(8) . . ?
B16 B20 B15 61.1(8) . . ?
B16 B20 B19 108.7(9) . . ?
B15 B20 Br2 120.7(8) . . ?
B15 B20 B19 59.5(8) . . ?
B18 B20 Br2 121.2(9) . . ?
B18 B20 B16 109.6(9) . . ?
B18 B20 B15 107.1(10) . . ?
B18 B20 B17 61.2(7) . . ?
B18 B20 B19 58.5(7) . . ?
B17 B20 Br2 122.7(9) . . ?
B17 B20 B16 61.0(8) . . ?
B17 B20 B15 109.3(10) . . ?
B17 B20 B19 108.1(9) . . ?
B19 B20 Br2 120.1(8) . . ?
B9 C2 H2 121.2 . . ?
B9 C2 B5 62.2(9) . . ?
B9 C2 B1 112.1(9) . . ?
B9 C2 B4 62.1(9) . . ?
B9 C2 C1 111.8(7) . . ?
B5 C2 H2 114.8 . . ?
B5 C2 B1 63.7(8) . . ?
B5 C2 B4 117.5(9) . . ?
B5 C2 C1 118.9(7) . . ?
B1 C2 H2 116.9 . . ?
B1 C2 B4 116.6(8) . . ?
B1 C2 C1 65.4(7) . . ?
B4 C2 H2 116.7 . . ?
B4 C2 C1 61.8(6) . . ?
C1 C2 H2 116.8 . . ?
C3 B13 H13 122.0 . . ?
C3 B13 B18 110.2(9) . . ?
C3 B13 B12 59.2(7) . . ?
C3 B13 B19 111.5(9) . . ?
C3 B13 B14 62.0(8) . . ?
B18 B13 H13 118.1 . . ?
B18 B13 B12 63.6(8) . . ?
B18 B13 B19 63.2(9) . . ?
B18 B13 B14 115.1(10) . . ?
B12 B13 H13 118.0 . . ?
B19 B13 H13 117.6 . . ?
B19 B13 B12 115.5(10) . . ?
B19 B13 B14 63.0(9) . . ?
B14 B13 H13 117.3 . . ?
B14 B13 B12 113.7(10) . . ?
B2 B7 Br1 122.6(9) . . ?
B2 B7 B10 108.3(10) . . ?
B2 B7 B6 59.8(9) . . ?
B2 B7 B8 110.8(11) . . ?
B2 B7 B3 60.8(10) . . ?
B10 B7 Br1 120.1(10) . . ?
B10 B7 B6 60.3(9) . . ?
B6 B7 Br1 121.2(11) . . ?
B8 B7 Br1 119.2(10) . . ?
B8 B7 B10 59.3(9) . . ?
B8 B7 B6 109.0(10) . . ?
B8 B7 B3 62.0(9) . . ?
B3 B7 Br1 122.2(10) . . ?
B3 B7 B10 108.4(10) . . ?
B3 B7 B6 108.7(11) . . ?
C2 B9 H9 121.3 . . ?
C2 B9 B10 112.1(12) . . ?
C2 B9 B5 60.2(9) . . ?
C2 B9 B4 62.8(9) . . ?
C2 B9 B8 111.8(10) . . ?
B10 B9 H9 117.2 . . ?
B10 B9 B5 65.2(10) . . ?
B10 B9 B4 116.3(11) . . ?
B10 B9 B8 62.3(9) . . ?
B5 B9 H9 116.2 . . ?
B5 B9 B4 116.3(13) . . ?
B5 B9 B8 116.4(11) . . ?
B4 B9 H9 116.0 . . ?
B8 B9 H9 118.1 . . ?
B8 B9 B4 63.4(9) . . ?
B16 B15 H15 121.8 . . ?
B20 B15 B16 59.2(7) . . ?
B20 B15 H15 122.2 . . ?
C4 B15 B16 60.2(6) . . ?
C4 B15 B20 107.4(8) . . ?
C4 B15 H15 121.7 . . ?
B19 B15 B16 107.9(9) . . ?
B19 B15 B20 60.3(8) . . ?
B19 B15 H15 121.6 . . ?
B19 B15 C4 108.0(9) . . ?
B14 B15 B16 108.1(8) . . ?
B14 B15 B20 107.5(9) . . ?
B14 B15 H15 121.8 . . ?
B14 B15 C4 60.2(7) . . ?
B14 B15 B19 59.6(9) . . ?
C3 C4 B16 102.1(6) . . ?
C3 C4 B15 102.8(6) . . ?
C3 C4 H4A 126.8 . . ?
C3 C4 B14 58.4(6) . . ?
C3 C4 B11 56.5(5) . . ?
B16 C4 H4A 122.7 . . ?
B16 C4 B11 59.2(7) . . ?
B15 C4 B16 60.7(7) . . ?
B15 C4 H4A 122.7 . . ?
B15 C4 B11 107.0(8) . . ?
B14 C4 B16 108.0(8) . . ?
B14 C4 B15 59.6(7) . . ?
B14 C4 H4A 121.6 . . ?
B14 C4 B11 106.5(8) . . ?
B11 C4 H4A 122.8 . . ?
B20 B18 H18 122.1 . . ?
B20 B18 B12 107.4(10) . . ?
B20 B18 B17 59.6(7) . . ?
B13 B18 B20 106.1(10) . . ?
B13 B18 H18 123.5 . . ?
B13 B18 B12 60.4(8) . . ?
B13 B18 B17 105.9(10) . . ?
B13 B18 B19 58.7(8) . . ?
B12 B18 H18 121.4 . . ?
B12 B18 B17 59.0(7) . . ?
B17 B18 H18 122.4 . . ?
B19 B18 B20 61.6(8) . . ?
B19 B18 H18 120.3 . . ?
B19 B18 B12 109.3(10) . . ?
B19 B18 B17 109.3(10) . . ?
C3 B12 B13 57.5(7) . . ?
C3 B12 B18 102.8(8) . . ?
C3 B12 H12 124.8 . . ?
C3 B12 B17 104.7(9) . . ?
C3 B12 B11 59.2(7) . . ?
B13 B12 B18 56.0(8) . . ?
B13 B12 H12 125.2 . . ?
B13 B12 B17 104.0(9) . . ?
B13 B12 B11 105.1(10) . . ?
B18 B12 H12 123.3 . . ?
B17 B12 B18 60.9(8) . . ?
B17 B12 H12 122.7 . . ?
B17 B12 B11 59.9(8) . . ?
B11 B12 B18 107.8(9) . . ?
B11 B12 H12 121.6 . . ?
B16 B17 H17 121.6 . . ?
B20 B17 B16 59.8(7) . . ?
B20 B17 B18 59.2(7) . . ?
B20 B17 H17 122.1 . . ?
B18 B17 B16 107.1(9) . . ?
B18 B17 H17 122.6 . . ?
B12 B17 B16 108.7(10) . . ?
B12 B17 B20 108.0(9) . . ?
B12 B17 B18 60.0(7) . . ?
B12 B17 H17 121.3 . . ?
B12 B17 B11 60.0(8) . . ?
B11 B17 B16 60.4(8) . . ?
B11 B17 B20 107.8(9) . . ?
B11 B17 B18 107.2(9) . . ?
B11 B17 H17 121.8 . . ?
B20 B19 H19 122.8 . . ?
B13 B19 B20 104.3(9) . . ?
B13 B19 B15 106.2(10) . . ?
B13 B19 B18 58.1(8) . . ?
B13 B19 H19 124.3 . . ?
B13 B19 B14 60.1(9) . . ?
B15 B19 B20 60.2(8) . . ?
B15 B19 H19 121.5 . . ?
B18 B19 B20 60.0(7) . . ?
B18 B19 B15 108.8(9) . . ?
B18 B19 H19 121.4 . . ?
B18 B19 B14 108.5(9) . . ?
B14 B19 B20 107.8(9) . . ?
B14 B19 B15 60.1(8) . . ?
B14 B19 H19 121.1 . . ?
C3 B14 B15 104.4(8) . . ?
C3 B14 C4 59.9(5) . . ?
C3 B14 B19 102.6(9) . . ?
C3 B14 H14 125.2 . . ?
B13 B14 C3 56.6(7) . . ?
B13 B14 B15 104.0(10) . . ?
B13 B14 C4 106.0(8) . . ?
B13 B14 B19 57.0(9) . . ?
B13 B14 H14 125.0 . . ?
B15 B14 C4 60.2(6) . . ?
B15 B14 H14 123.1 . . ?
C4 B14 H14 120.7 . . ?
B19 B14 B15 60.3(8) . . ?
B19 B14 C4 108.6(9) . . ?
B19 B14 H14 123.1 . . ?
B7 B2 H2A 121.3 . . ?
B7 B2 B1 108.9(11) . . ?
B7 B2 B6 62.2(10) . . ?
B7 B2 C1 107.3(11) . . ?
B7 B2 B3 60.1(10) . . ?
B1 B2 H2A 121.0 . . ?
B1 B2 C1 62.6(7) . . ?
B6 B2 H2A 120.1 . . ?
B6 B2 B1 59.2(8) . . ?
B6 B2 C1 109.9(9) . . ?
B6 B2 B3 110.0(12) . . ?
C1 B2 H2A 121.6 . . ?
B3 B2 H2A 121.9 . . ?
B3 B2 B1 108.6(11) . . ?
B3 B2 C1 57.9(8) . . ?
B7 B10 H10 123.4 . . ?
B7 B10 B5 107.4(11) . . ?
B7 B10 B6 60.0(9) . . ?
B9 B10 B7 104.1(12) . . ?
B9 B10 H10 124.6 . . ?
B9 B10 B5 58.1(9) . . ?
B9 B10 B6 104.4(12) . . ?
B9 B10 B8 60.8(9) . . ?
B5 B10 H10 121.4 . . ?
B5 B10 B6 60.0(8) . . ?
B6 B10 H10 122.4 . . ?
B8 B10 B7 58.6(9) . . ?
B8 B10 H10 120.5 . . ?
B8 B10 B5 109.4(12) . . ?
B8 B10 B6 108.2(12) . . ?
C2 B5 B9 57.5(9) . . ?
C2 B5 B10 103.1(11) . . ?
C2 B5 H5 124.5 . . ?
C2 B5 B1 59.9(9) . . ?
C2 B5 B6 104.0(11) . . ?
B9 B5 B10 56.7(9) . . ?
B9 B5 H5 124.8 . . ?
B9 B5 B1 105.5(13) . . ?
B9 B5 B6 103.6(11) . . ?
B10 B5 H5 123.4 . . ?
B10 B5 B6 60.3(8) . . ?
B1 B5 B10 106.9(10) . . ?
B1 B5 H5 121.9 . . ?
B1 B5 B6 58.4(8) . . ?
B6 B5 H5 123.8 . . ?
C2 B1 B2 103.5(11) . . ?
C2 B1 B5 56.4(8) . . ?
C2 B1 H1 126.5 . . ?
C2 B1 B6 103.7(11) . . ?
C2 B1 C1 58.4(6) . . ?
B2 B1 B5 108.5(11) . . ?
B2 B1 H1 122.3 . . ?
B2 B1 C1 60.2(8) . . ?
B5 B1 H1 121.7 . . ?
B5 B1 C1 107.0(11) . . ?
B6 B1 B2 60.1(9) . . ?
B6 B1 B5 61.6(9) . . ?
B6 B1 H1 121.6 . . ?
B6 B1 C1 108.7(11) . . ?
C1 B1 H1 121.4 . . ?
B7 B6 B10 59.7(9) . . ?
B7 B6 H6 123.0 . . ?
B2 B6 B7 58.0(9) . . ?
B2 B6 B10 106.4(13) . . ?
B2 B6 B5 107.7(12) . . ?
B2 B6 H6 122.5 . . ?
B10 B6 H6 122.3 . . ?
B5 B6 B7 106.9(12) . . ?
B5 B6 B10 59.7(8) . . ?
B5 B6 H6 121.9 . . ?
B1 B6 B7 106.9(13) . . ?
B1 B6 B2 60.7(9) . . ?
B1 B6 B10 107.6(12) . . ?
B1 B6 B5 60.0(9) . . ?
B1 B6 H6 121.6 . . ?
C3 B11 B16 105.0(8) . . ?
C3 B11 C4 59.6(5) . . ?
C3 B11 B12 57.5(7) . . ?
C3 B11 B17 103.6(9) . . ?
C3 B11 H11 125.4 . . ?
B16 B11 C4 59.9(6) . . ?
B16 B11 H11 121.6 . . ?
C4 B11 H11 120.9 . . ?
B12 B11 B16 109.1(10) . . ?
B12 B11 C4 108.4(8) . . ?
B12 B11 H11 121.4 . . ?
B17 B11 B16 60.9(8) . . ?
B17 B11 C4 108.5(8) . . ?
B17 B11 B12 60.1(8) . . ?
B17 B11 H11 122.4 . . ?
C2 B4 H4 126.4 . . ?
C2 B4 C1 59.6(6) . . ?
C2 B4 B8 101.8(11) . . ?
C2 B4 B3 101.3(11) . . ?
B9 B4 C2 55.1(8) . . ?
B9 B4 H4 125.3 . . ?
B9 B4 C1 104.4(12) . . ?
B9 B4 B8 58.2(9) . . ?
B9 B4 B3 102.6(12) . . ?
C1 B4 H4 122.1 . . ?
C1 B4 B8 106.8(10) . . ?
B8 B4 H4 123.1 . . ?
B3 B4 H4 125.1 . . ?
B3 B4 C1 57.9(7) . . ?
B3 B4 B8 59.5(8) . . ?
C2 C1 B2 99.4(7) . . ?
C2 C1 B1 56.2(6) . . ?
C2 C1 B4 58.6(6) . . ?
C2 C1 H1A 127.2 . . ?
B2 C1 B1 57.2(7) . . ?
B2 C1 H1A 125.0 . . ?
B1 C1 H1A 124.0 . . ?
B4 C1 B2 106.9(9) . . ?
B4 C1 B1 106.2(9) . . ?
B4 C1 H1A 120.9 . . ?
B3 C1 C2 103.0(7) . . ?
B3 C1 B2 59.0(8) . . ?
B3 C1 B1 105.1(9) . . ?
B3 C1 B4 61.3(7) . . ?
B3 C1 H1A 122.8 . . ?
B7 B8 B10 62.1(9) . . ?
B7 B8 B4 108.1(12) . . ?
B7 B8 H8 121.9 . . ?
B7 B8 B3 59.4(9) . . ?
B9 B8 B7 103.9(12) . . ?
B9 B8 B10 56.9(9) . . ?
B9 B8 B4 58.4(9) . . ?
B9 B8 H8 126.4 . . ?
B9 B8 B3 103.1(11) . . ?
B10 B8 B4 107.7(11) . . ?
B10 B8 H8 121.0 . . ?
B10 B8 B3 108.6(12) . . ?
B4 B8 H8 121.5 . . ?
B3 B8 B4 60.0(8) . . ?
B3 B8 H8 122.8 . . ?
B7 B3 B2 59.1(10) . . ?
B7 B3 B4 108.0(11) . . ?
B7 B3 B8 58.6(9) . . ?
B7 B3 H3 122.1 . . ?
B2 B3 B4 109.7(11) . . ?
B2 B3 B8 106.7(12) . . ?
B2 B3 H3 121.3 . . ?
B4 B3 B8 60.5(8) . . ?
B4 B3 H3 121.1 . . ?
C1 B3 B7 110.7(11) . . ?
C1 B3 B2 63.1(8) . . ?
C1 B3 B4 60.9(7) . . ?
C1 B3 B8 109.9(9) . . ?
C1 B3 H3 118.8 . . ?
B8 B3 H3 122.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(4)
2 0.42(4)

####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2299657'
loop_
_audit_author_name
_audit_author_address
'wenjing guo'
;Nanchang university
China
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        9-Br-12-Cl-o-carborane
_chemical_formula_moiety         'C2 H10 B10 Br Cl'
_chemical_formula_sum            'C2 H10 B10 Br Cl'
_chemical_formula_weight         257.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   12.9028(15)
_cell_length_b                   7.3660(8)
_cell_length_c                   11.6524(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1107.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0331 after correction.
The Ratio of minimum to maximum transmission is 0.6116.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5262
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.158
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                1682
_reflns_number_total             1953
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1823
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²+1.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(4)
 0.49(4)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3. Restrained distances
 C1-C2
 1.63 with sigma of 0.001
4. Rigid bond restraints
 Br1, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Br1 \\sim Cl1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Boron cage BH refined with riding coordinates:
 C2(H2), C1(H1), B3(H3), B4(H4), B6(H6), B8(H8), B5(H5), B9(H9), B2(H2A),
 B1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.57476(12) 0.78728(17) 0.61734(17) 0.0600(6) Uani 1 1 d . U . . .
Cl1 Cl 0.5532(2) 0.2946(3) 0.6831(2) 0.0298(6) Uani 1 1 d . U . . .
C2 C 0.7697(10) 0.2989(11) 0.3859(11) 0.038(3) Uani 1 1 d D . . . .
H2 H 0.811828 0.194596 0.337075 0.046 Uiso 1 1 calc R . . . .
C1 C 0.7793(9) 0.5142(12) 0.3552(10) 0.042(3) Uani 1 1 d D . . . .
H1 H 0.828804 0.559535 0.283935 0.051 Uiso 1 1 calc R . . . .
B3 B 0.6677(10) 0.6263(17) 0.3798(12) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.640427 0.744350 0.330521 0.045 Uiso 1 1 calc R . . . .
B10 B 0.6354(9) 0.3658(16) 0.5620(11) 0.031(2) Uani 1 1 d . . . . .
B4 B 0.6636(10) 0.4090(17) 0.3201(11) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.634481 0.385027 0.232632 0.042 Uiso 1 1 calc R . . . .
B6 B 0.7583(9) 0.4857(18) 0.5887(11) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.788232 0.510771 0.675615 0.046 Uiso 1 1 calc R . . . .
B8 B 0.5825(9) 0.4585(18) 0.4330(11) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.498216 0.468350 0.420658 0.041 Uiso 1 1 calc R . . . .
B7 B 0.6512(10) 0.6047(16) 0.5302(11) 0.032(2) Uani 1 1 d . . . . .
B5 B 0.7572(11) 0.2669(17) 0.5261(12) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.787816 0.149217 0.573405 0.043 Uiso 1 1 calc R . . . .
B9 B 0.6478(11) 0.2483(19) 0.4309(11) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.607975 0.118656 0.414976 0.040 Uiso 1 1 calc R . . . .
B2 B 0.7735(11) 0.646(2) 0.4744(13) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.813357 0.776909 0.486633 0.052 Uiso 1 1 calc R . . . .
B1 B 0.8402(11) 0.433(2) 0.4704(15) 0.047(3) Uani 1 1 d . . . . .
H1A H 0.924984 0.424390 0.478265 0.056 Uiso 1 1 calc R . . . .


_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 B7 1.953(12) . ?
Cl1 B10 1.842(12) . ?
C2 H2 1.1000 . ?
C2 C1 1.6299(14) . ?
C2 B4 1.767(19) . ?
C2 B5 1.659(18) . ?
C2 B9 1.700(17) . ?
C2 B1 1.665(19) . ?
C1 H1 1.1000 . ?
C1 B3 1.684(18) . ?
C1 B4 1.731(16) . ?
C1 B2 1.697(19) . ?
C1 B1 1.666(19) . ?
B3 H3 1.1000 . ?
B3 B4 1.746(17) . ?
B3 B8 1.767(17) . ?
B3 B7 1.772(18) . ?
B3 B2 1.760(18) . ?
B10 B6 1.841(17) . ?
B10 B8 1.786(18) . ?
B10 B7 1.810(17) . ?
B10 B5 1.783(15) . ?
B10 B9 1.763(16) . ?
B4 H4 1.1000 . ?
B4 B8 1.720(17) . ?
B4 B9 1.764(19) . ?
B6 H6 1.1000 . ?
B6 B7 1.772(17) . ?
B6 B5 1.769(18) . ?
B6 B2 1.79(2) . ?
B6 B1 1.78(2) . ?
B8 H8 1.1000 . ?
B8 B7 1.797(17) . ?
B8 B9 1.762(19) . ?
B7 B2 1.733(19) . ?
B5 H5 1.1000 . ?
B5 B9 1.80(2) . ?
B5 B1 1.75(2) . ?
B9 H9 1.1000 . ?
B2 H2A 1.1000 . ?
B2 B1 1.79(2) . ?
B1 H1A 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
C1 C2 H2 121.9 . . ?
C1 C2 B4 61.1(7) . . ?
C1 C2 B5 111.2(9) . . ?
C1 C2 B9 110.6(9) . . ?
C1 C2 B1 60.7(8) . . ?
B4 C2 H2 118.6 . . ?
B5 C2 H2 117.3 . . ?
B5 C2 B4 114.7(9) . . ?
B5 C2 B9 64.8(8) . . ?
B5 C2 B1 63.6(9) . . ?
B9 C2 H2 117.6 . . ?
B9 C2 B4 61.1(8) . . ?
B1 C2 H2 116.8 . . ?
B1 C2 B4 114.0(8) . . ?
B1 C2 B9 116.9(10) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 B3 112.0(9) . . ?
C2 C1 B4 63.3(8) . . ?
C2 C1 B2 112.0(10) . . ?
C2 C1 B1 60.7(8) . . ?
B3 C1 H1 118.4 . . ?
B3 C1 B4 61.5(7) . . ?
B3 C1 B2 62.7(8) . . ?
B4 C1 H1 117.3 . . ?
B2 C1 H1 118.0 . . ?
B2 C1 B4 114.3(9) . . ?
B1 C1 H1 116.3 . . ?
B1 C1 B3 116.2(10) . . ?
B1 C1 B4 115.9(9) . . ?
B1 C1 B2 64.4(9) . . ?
C1 B3 H3 124.9 . . ?
C1 B3 B4 60.6(7) . . ?
C1 B3 B8 104.4(8) . . ?
C1 B3 B7 103.1(9) . . ?
C1 B3 B2 59.0(8) . . ?
B4 B3 H3 120.4 . . ?
B4 B3 B8 58.6(7) . . ?
B4 B3 B7 107.9(9) . . ?
B4 B3 B2 110.5(9) . . ?
B8 B3 H3 122.5 . . ?
B8 B3 B7 61.0(7) . . ?
B7 B3 H3 123.3 . . ?
B2 B3 H3 120.6 . . ?
B2 B3 B8 108.7(9) . . ?
B2 B3 B7 58.8(8) . . ?
B6 B10 Cl1 120.2(8) . . ?
B8 B10 Cl1 122.3(7) . . ?
B8 B10 B6 106.7(9) . . ?
B8 B10 B7 59.9(7) . . ?
B7 B10 Cl1 119.9(7) . . ?
B7 B10 B6 58.1(7) . . ?
B5 B10 Cl1 124.8(8) . . ?
B5 B10 B6 58.4(7) . . ?
B5 B10 B8 107.2(9) . . ?
B5 B10 B7 104.5(8) . . ?
B9 B10 Cl1 125.2(8) . . ?
B9 B10 B6 107.7(8) . . ?
B9 B10 B8 59.5(8) . . ?
B9 B10 B7 106.8(9) . . ?
B9 B10 B5 61.1(7) . . ?
C2 B4 H4 126.4 . . ?
C1 B4 C2 55.5(5) . . ?
C1 B4 B3 57.9(7) . . ?
C1 B4 H4 125.8 . . ?
C1 B4 B9 103.1(9) . . ?
B3 B4 C2 102.9(9) . . ?
B3 B4 H4 121.8 . . ?
B3 B4 B9 109.1(9) . . ?
B8 B4 C2 103.6(8) . . ?
B8 B4 C1 104.4(9) . . ?
B8 B4 B3 61.3(7) . . ?
B8 B4 H4 122.4 . . ?
B8 B4 B9 60.8(7) . . ?
B9 B4 C2 57.6(7) . . ?
B9 B4 H4 122.1 . . ?
B10 B6 H6 122.5 . . ?
B7 B6 B10 60.1(6) . . ?
B7 B6 H6 123.0 . . ?
B7 B6 B2 58.2(7) . . ?
B7 B6 B1 105.8(9) . . ?
B5 B6 B10 59.1(7) . . ?
B5 B6 H6 122.4 . . ?
B5 B6 B7 106.6(8) . . ?
B5 B6 B2 107.3(9) . . ?
B5 B6 B1 59.2(8) . . ?
B2 B6 B10 106.6(9) . . ?
B2 B6 H6 122.3 . . ?
B1 B6 B10 106.1(9) . . ?
B1 B6 H6 122.8 . . ?
B1 B6 B2 60.2(8) . . ?
B3 B8 B10 109.0(8) . . ?
B3 B8 H8 121.5 . . ?
B3 B8 B7 59.6(7) . . ?
B10 B8 H8 120.9 . . ?
B10 B8 B7 60.7(7) . . ?
B4 B8 B3 60.1(7) . . ?
B4 B8 B10 109.3(8) . . ?
B4 B8 H8 121.0 . . ?
B4 B8 B7 108.0(8) . . ?
B4 B8 B9 60.9(7) . . ?
B7 B8 H8 122.1 . . ?
B9 B8 B3 108.2(9) . . ?
B9 B8 B10 59.6(7) . . ?
B9 B8 H8 121.9 . . ?
B9 B8 B7 107.4(9) . . ?
B3 B7 Br1 120.9(8) . . ?
B3 B7 B10 107.7(9) . . ?
B3 B7 B8 59.3(7) . . ?
B10 B7 Br1 120.4(8) . . ?
B6 B7 Br1 122.3(8) . . ?
B6 B7 B3 109.3(9) . . ?
B6 B7 B10 61.9(7) . . ?
B6 B7 B8 109.3(8) . . ?
B8 B7 Br1 119.4(8) . . ?
B8 B7 B10 59.4(7) . . ?
B2 B7 Br1 122.2(8) . . ?
B2 B7 B3 60.2(7) . . ?
B2 B7 B10 110.6(9) . . ?
B2 B7 B6 61.5(8) . . ?
B2 B7 B8 108.6(9) . . ?
C2 B5 B10 105.0(9) . . ?
C2 B5 B6 106.0(9) . . ?
C2 B5 H5 124.8 . . ?
C2 B5 B9 58.7(8) . . ?
C2 B5 B1 58.4(8) . . ?
B10 B5 H5 121.4 . . ?
B10 B5 B9 58.9(7) . . ?
B6 B5 B10 62.5(7) . . ?
B6 B5 H5 120.6 . . ?
B6 B5 B9 109.2(8) . . ?
B9 B5 H5 122.0 . . ?
B1 B5 B10 109.9(8) . . ?
B1 B5 B6 60.7(8) . . ?
B1 B5 H5 121.2 . . ?
B1 B5 B9 107.7(9) . . ?
C2 B9 B10 104.1(9) . . ?
C2 B9 B4 61.3(7) . . ?
C2 B9 B8 104.7(9) . . ?
C2 B9 B5 56.5(8) . . ?
C2 B9 H9 124.8 . . ?
B10 B9 B4 108.4(9) . . ?
B10 B9 B5 60.0(7) . . ?
B10 B9 H9 122.0 . . ?
B4 B9 B5 108.0(9) . . ?
B4 B9 H9 120.8 . . ?
B8 B9 B10 60.9(7) . . ?
B8 B9 B4 58.4(7) . . ?
B8 B9 B5 107.4(9) . . ?
B8 B9 H9 122.8 . . ?
B5 B9 H9 122.4 . . ?
C1 B2 B3 58.3(8) . . ?
C1 B2 B6 103.5(10) . . ?
C1 B2 B7 104.2(9) . . ?
C1 B2 H2A 125.9 . . ?
C1 B2 B1 57.0(8) . . ?
B3 B2 B6 109.0(9) . . ?
B3 B2 H2A 121.1 . . ?
B3 B2 B1 106.4(10) . . ?
B6 B2 H2A 122.1 . . ?
B7 B2 B3 61.0(8) . . ?
B7 B2 B6 60.3(7) . . ?
B7 B2 H2A 122.1 . . ?
B7 B2 B1 107.0(11) . . ?
B1 B2 B6 59.5(9) . . ?
B1 B2 H2A 123.0 . . ?
C2 B1 C1 58.6(6) . . ?
C2 B1 B6 105.2(10) . . ?
C2 B1 B5 58.0(8) . . ?
C2 B1 B2 105.9(9) . . ?
C2 B1 H1A 123.9 . . ?
C1 B1 B6 105.4(9) . . ?
C1 B1 B5 105.1(9) . . ?
C1 B1 B2 58.7(8) . . ?
C1 B1 H1A 123.9 . . ?
B6 B1 B2 60.3(8) . . ?
B6 B1 H1A 122.6 . . ?
B5 B1 B6 60.1(8) . . ?
B5 B1 B2 108.1(10) . . ?
B5 B1 H1A 122.4 . . ?
B2 B1 H1A 121.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(4)
2 0.49(4)

