# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_SB5Br5
_database_code_depnum_ccdc_archive 'CCDC 2403282'
loop_
_audit_author_name
_audit_author_address
'Joachim Ballmann'
;University of Heidelberg
Germany
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
joachim.ballmann@uni-heidelberg.de
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'B5 Br5 S'
_chemical_formula_sum            'B5 Br5 S'
_chemical_properties_physical    
'air-sensitive, moisture-sensitive,Air-sensitive,Moisture-sensitive'
_chemical_formula_weight         485.66
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120.0(10)
_chemical_oxdiff_formula         SB5Br5
_chemical_oxdiff_usercomment     SB5Br5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'

_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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6919(2)
_cell_length_b                   12.52450(10)
_cell_length_c                   13.22370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0170(10)
_cell_angle_gamma                90
_cell_volume                     3095.76(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    26296
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.7710
_cell_measurement_theta_min      3.0640
_shelx_estimated_absorpt_T_max   0.271
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    19.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 14 -10 0.0587
7 -16 5 0.0534
9 -12 12 0.0441
4 10 15 0.0924
-4 -9 -16 0.0985
-7 -3 -18 0.0963
26 0 -2 0.0473
-26 0 2 0.0473
6 12 -13 0.0643
-6 -12 13 0.0643
-17 10 -10 0.0627
-18 -12 -5 0.0708
-20 1 -12 0.0755
20 -1 12 0.0755
26 -3 -3 0.0353
9 10 -14 0.0574

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.8717 13.6774 -9.9689 0.0367 0.1444 -0.9888
7.4050 -16.2832 4.9189 -0.1060 -0.4350 0.8942
9.2337 -12.1605 11.8260 -0.0061 -0.0162 0.9999
3.7149 9.9814 15.1546 0.2278 0.9546 0.1920
-4.2293 -9.1194 -15.6842 -0.2246 -0.9418 -0.2503
-7.0054 -3.1986 -17.6568 -0.1877 -0.7905 -0.5829
26.2398 -0.2608 -1.7330 0.9268 -0.2223 0.3027
-26.2398 0.2608 1.7330 -0.9268 0.2223 -0.3027
6.2361 11.8608 -13.0899 0.5512 -0.1299 -0.8242
-6.2361 -11.8608 13.0899 -0.5512 0.1299 0.8242
-16.7827 10.1767 -9.5356 -0.3149 0.0774 -0.9460
-18.3792 -11.8088 -4.7826 -0.8514 -0.5230 0.0401
-19.8284 0.5840 -12.2606 -0.5979 -0.3653 -0.7135
19.8284 -0.5840 12.2606 0.5979 0.3653 0.7135
25.6116 -3.3901 -2.5636 0.8469 -0.3663 0.3855
9.3747 9.6186 -14.1656 0.6232 -0.2720 -0.7333

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.143
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  28.00   0.50   30.00    --  -30.00  57.00-120.00  160
  2  ω    -18.00   8.00   0.50   30.00    --  -30.00-100.00  39.54   52
  3  ω    -99.00 -73.00   0.50   30.00    --  -30.00 -57.00-150.00   52
  4  ω    -49.00  -9.00   0.50   30.00    --  -30.00 -57.00-150.00   80
  5  ω    -35.00  48.00   0.50   30.00    --   31.72 -57.00  60.00  166
  6  ω     10.00  37.00   0.50   30.00    --   31.72  57.00 -30.00   54
  7  ω     15.00  44.00   0.50   30.00    --   31.72 -57.00 150.00   58
  8  ω     22.00  93.00   0.50   30.00    --   31.72  38.00-180.00  142
  9  ω    -19.00  75.00   0.50   30.00    --   31.72 -99.00  30.00  188
 10  ω      5.00  49.00   0.50   30.00    --   31.72  38.00 -60.00   88
 11  ω     52.00 104.00   0.50   30.00    --   31.72  38.00 -60.00  104
 12  ω      1.00  44.00   0.50   30.00    --   31.72  77.00   0.00   86
 13  ω     68.00 103.00   0.50   30.00    --   31.72  77.00   0.00   70
 14  ω    -20.00  63.00   0.50   30.00    --   31.72 -99.00-180.00  166
 15  ω     49.00 104.00   0.50   30.00    --   31.72  38.00  90.00  110
 16  ω    -20.00  75.00   0.50   30.00    --   31.72 -99.00 -90.00  190
 17  ω      4.00  40.00   0.50   30.00    --   31.72  38.00  90.00   72
 18  ω      4.00  64.00   0.50   30.00    --   31.72  77.00  90.00  120
 19  ω      0.00 101.00   0.50   30.00    --   31.72  77.00-180.00  202
 20  ω     62.00 101.00   0.50   30.00    --   31.72  57.00 -30.00   78
 21  ω      1.00  29.00   0.50   30.00    --   31.72  77.00 -90.00   56
 22  ω    -32.00  36.00   0.50   30.00    --   31.72 -38.00 -90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350624000
_diffrn_orient_matrix_UB_12      0.0203507000
_diffrn_orient_matrix_UB_13      -0.0069683000
_diffrn_orient_matrix_UB_21      -0.0054444000
_diffrn_orient_matrix_UB_22      0.0364245000
_diffrn_orient_matrix_UB_23      0.0403344000
_diffrn_orient_matrix_UB_31      0.0134428000
_diffrn_orient_matrix_UB_32      -0.0383395000
_diffrn_orient_matrix_UB_33      0.0346268000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10100
_reflns_number_total             12413
_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       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.000206(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+0.5448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Br3 Br 0.14360(2) 0.38806(2) 0.57844(2) 0.01719(4) Uani 1 1 d . . . . .
Br2 Br -0.08000(2) 0.39762(2) 0.69418(2) 0.01737(4) Uani 1 1 d . . . . .
Br5 Br -0.02963(2) 0.14868(2) 0.91811(2) 0.01752(4) Uani 1 1 d . . . . .
Br4 Br 0.19721(2) 0.13647(2) 0.80509(2) 0.01694(4) Uani 1 1 d . . . . .
Br6 Br 0.01668(2) 0.09268(2) 0.59033(2) 0.01589(4) Uani 1 1 d . . . . .
S1 S 0.07874(2) 0.34775(3) 0.82070(3) 0.01454(8) Uani 1 1 d . . . . .
B3 B 0.09182(11) 0.31119(15) 0.67728(15) 0.0142(4) Uani 1 1 d . . . . .
B2 B 0.00256(11) 0.31459(16) 0.72282(15) 0.0143(4) Uani 1 1 d . . . . .
B5 B 0.02312(11) 0.21441(16) 0.81270(15) 0.0140(4) Uani 1 1 d . . . . .
B4 B 0.11302(11) 0.20967(16) 0.76763(15) 0.0141(4) Uani 1 1 d . . . . .
B6 B 0.04197(11) 0.19842(15) 0.68785(15) 0.0127(4) Uani 1 1 d . . . . .
Br22 Br 0.31032(2) 0.10628(2) 0.23775(2) 0.01844(4) Uani 1 1 d . . . . .
Br23 Br 0.36429(2) 0.36062(2) 0.46331(2) 0.01904(4) Uani 1 1 d . . . . .
Br24 Br 0.59028(2) 0.35496(2) 0.35878(2) 0.01816(4) Uani 1 1 d . . . . .
Br25 Br 0.53581(2) 0.10292(2) 0.13365(2) 0.01802(4) Uani 1 1 d . . . . .
Br26 Br 0.41613(2) 0.40681(2) 0.13448(2) 0.01671(4) Uani 1 1 d . . . . .
S21 S 0.46596(3) 0.15226(4) 0.37123(3) 0.01601(9) Uani 1 1 d . . . . .
B22 B 0.39291(11) 0.18735(16) 0.26932(15) 0.0145(4) Uani 1 1 d . . . . .
B23 B 0.41431(11) 0.28863(16) 0.35831(15) 0.0156(4) Uani 1 1 d . . . . .
B24 B 0.50493(11) 0.28660(16) 0.31734(15) 0.0154(4) Uani 1 1 d . . . . .
B25 B 0.48342(11) 0.18519(16) 0.22784(15) 0.0153(4) Uani 1 1 d . . . . .
B26 B 0.43640(11) 0.30102(15) 0.23405(15) 0.0144(4) Uani 1 1 d . . . . .
Br34 Br 0.17413(2) 0.88791(2) 0.28330(2) 0.01772(4) Uani 1 1 d . . . . .
Br35 Br 0.22292(2) 1.12872(2) 0.51115(2) 0.01789(4) Uani 1 1 d . . . . .
Br32 Br 0.28539(2) 0.87340(2) 0.73264(2) 0.01776(4) Uani 1 1 d . . . . .
Br33 Br 0.23743(2) 0.62645(2) 0.50310(2) 0.01800(4) Uani 1 1 d . . . . .
Br36 Br 0.38980(2) 0.88878(2) 0.43336(2) 0.01612(4) Uani 1 1 d . . . . .
S31 S 0.15850(3) 0.87237(4) 0.54300(4) 0.01556(8) Uani 1 1 d . . . . .
B34 B 0.21307(11) 0.87970(16) 0.41597(16) 0.0148(4) Uani 1 1 d . . . . .
B35 B 0.23232(11) 0.97809(16) 0.50826(15) 0.0149(4) Uani 1 1 d . . . . .
B32 B 0.25693(11) 0.87706(15) 0.59570(15) 0.0145(4) Uani 1 1 d . . . . .
B33 B 0.23740(11) 0.77792(15) 0.50208(15) 0.0139(4) Uani 1 1 d . . . . .
B36 B 0.29328(11) 0.88216(15) 0.47779(15) 0.0134(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
Br3 B3 1.890(2) . ?
Br2 B2 1.899(2) . ?
Br5 B5 1.896(2) . ?
Br4 B4 1.887(2) . ?
Br6 B6 1.9078(19) . ?
S1 B3 1.966(2) . ?
S1 B2 1.968(2) . ?
S1 B5 1.970(2) . ?
S1 B4 1.973(2) . ?
B3 B2 1.775(3) . ?
B3 B4 1.789(3) . ?
B3 B6 1.698(3) . ?
B2 B5 1.770(3) . ?
B2 B6 1.695(3) . ?
B5 B4 1.784(3) . ?
B5 B6 1.700(3) . ?
B4 B6 1.702(3) . ?
Br22 B22 1.894(2) . ?
Br23 B23 1.902(2) . ?
Br24 B24 1.892(2) . ?
Br25 B25 1.890(2) . ?
Br26 B26 1.9059(19) . ?
S21 B22 1.968(2) . ?
S21 B23 1.969(2) . ?
S21 B24 1.967(2) . ?
S21 B25 1.968(2) . ?
B22 B23 1.776(3) . ?
B22 B25 1.779(3) . ?
B22 B26 1.704(3) . ?
B23 B24 1.779(3) . ?
B23 B26 1.701(3) . ?
B24 B25 1.782(3) . ?
B24 B26 1.699(3) . ?
B25 B26 1.698(3) . ?
Br34 B34 1.902(2) . ?
Br35 B35 1.895(2) . ?
Br32 B32 1.888(2) . ?
Br33 B33 1.8971(19) . ?
Br36 B36 1.899(2) . ?
S31 B34 1.968(2) . ?
S31 B35 1.967(2) . ?
S31 B32 1.968(2) . ?
S31 B33 1.967(2) . ?
B34 B35 1.771(3) . ?
B34 B33 1.769(3) . ?
B34 B36 1.708(3) . ?
B35 B32 1.775(3) . ?
B35 B36 1.704(3) . ?
B32 B33 1.791(3) . ?
B32 B36 1.702(3) . ?
B33 B36 1.703(3) . ?

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
B3 S1 B2 53.61(9) . . ?
B3 S1 B5 79.43(8) . . ?
B3 S1 B4 54.02(8) . . ?
B2 S1 B5 53.43(8) . . ?
B2 S1 B4 79.41(8) . . ?
B5 S1 B4 53.80(9) . . ?
Br3 B3 S1 127.74(10) . . ?
B2 B3 Br3 134.76(13) . . ?
B2 B3 S1 63.25(9) . . ?
B2 B3 B4 89.92(13) . . ?
B4 B3 Br3 135.26(14) . . ?
B4 B3 S1 63.19(9) . . ?
B6 B3 Br3 139.63(14) . . ?
B6 B3 S1 92.63(11) . . ?
B6 B3 B2 58.40(11) . . ?
B6 B3 B4 58.35(11) . . ?
Br2 B2 S1 127.11(10) . . ?
B3 B2 Br2 135.20(13) . . ?
B3 B2 S1 63.13(9) . . ?
B5 B2 Br2 134.29(14) . . ?
B5 B2 S1 63.33(9) . . ?
B5 B2 B3 90.39(13) . . ?
B6 B2 Br2 140.25(14) . . ?
B6 B2 S1 92.64(11) . . ?
B6 B2 B3 58.54(11) . . ?
B6 B2 B5 58.71(11) . . ?
Br5 B5 S1 127.11(10) . . ?
B2 B5 Br5 133.52(14) . . ?
B2 B5 S1 63.24(9) . . ?
B2 B5 B4 90.21(13) . . ?
B4 B5 Br5 136.16(13) . . ?
B4 B5 S1 63.19(9) . . ?
B6 B5 Br5 140.43(13) . . ?
B6 B5 S1 92.43(11) . . ?
B6 B5 B2 58.44(11) . . ?
B6 B5 B4 58.41(11) . . ?
Br4 B4 S1 127.10(10) . . ?
B3 B4 Br4 134.83(14) . . ?
B3 B4 S1 62.79(9) . . ?
B5 B4 Br4 135.55(13) . . ?
B5 B4 S1 63.00(9) . . ?
B5 B4 B3 89.48(13) . . ?
B6 B4 Br4 140.63(13) . . ?
B6 B4 S1 92.27(11) . . ?
B6 B4 B3 58.14(11) . . ?
B6 B4 B5 58.32(11) . . ?
B3 B6 Br6 131.12(13) . . ?
B3 B6 B5 95.50(13) . . ?
B3 B6 B4 63.51(12) . . ?
B2 B6 Br6 132.26(13) . . ?
B2 B6 B3 63.07(12) . . ?
B2 B6 B5 62.86(12) . . ?
B2 B6 B4 95.68(13) . . ?
B5 B6 Br6 133.38(13) . . ?
B5 B6 B4 63.27(12) . . ?
B4 B6 Br6 132.04(13) . . ?
B22 S21 B23 53.62(8) . . ?
B24 S21 B22 79.50(8) . . ?
B24 S21 B23 53.73(9) . . ?
B24 S21 B25 53.85(8) . . ?
B25 S21 B22 53.74(9) . . ?
B25 S21 B23 79.40(9) . . ?
Br22 B22 S21 126.62(11) . . ?
B23 B22 Br22 135.43(14) . . ?
B23 B22 S21 63.23(9) . . ?
B23 B22 B25 90.06(13) . . ?
B25 B22 Br22 134.35(13) . . ?
B25 B22 S21 63.12(9) . . ?
B26 B22 Br22 140.91(14) . . ?
B26 B22 S21 92.46(12) . . ?
B26 B22 B23 58.49(11) . . ?
B26 B22 B25 58.31(12) . . ?
Br23 B23 S21 126.09(11) . . ?
B22 B23 Br23 135.38(14) . . ?
B22 B23 S21 63.15(9) . . ?
B22 B23 B24 90.13(13) . . ?
B24 B23 Br23 134.24(14) . . ?
B24 B23 S21 63.07(9) . . ?
B26 B23 Br23 141.39(14) . . ?
B26 B23 S21 92.51(12) . . ?
B26 B23 B22 58.66(11) . . ?
B26 B23 B24 58.38(12) . . ?
Br24 B24 S21 126.48(11) . . ?
B23 B24 Br24 135.11(14) . . ?
B23 B24 S21 63.20(9) . . ?
B23 B24 B25 89.88(13) . . ?
B25 B24 Br24 134.84(14) . . ?
B25 B24 S21 63.09(9) . . ?
B26 B24 Br24 140.85(14) . . ?
B26 B24 S21 92.67(12) . . ?
B26 B24 B23 58.53(12) . . ?
B26 B24 B25 58.35(11) . . ?
Br25 B25 S21 127.36(11) . . ?
B22 B25 Br25 134.78(13) . . ?
B22 B25 S21 63.13(10) . . ?
B22 B25 B24 89.93(13) . . ?
B24 B25 Br25 135.19(14) . . ?
B24 B25 S21 63.05(9) . . ?
B26 B25 Br25 139.98(14) . . ?
B26 B25 S21 92.66(12) . . ?
B26 B25 B22 58.65(12) . . ?
B26 B25 B24 58.38(11) . . ?
B22 B26 Br26 132.45(14) . . ?
B23 B26 Br26 133.03(14) . . ?
B23 B26 B22 62.85(12) . . ?
B24 B26 Br26 132.19(14) . . ?
B24 B26 B22 95.36(14) . . ?
B24 B26 B23 63.08(12) . . ?
B25 B26 Br26 131.55(14) . . ?
B25 B26 B22 63.04(12) . . ?
B25 B26 B23 95.42(14) . . ?
B25 B26 B24 63.28(12) . . ?
B34 S31 B32 79.41(9) . . ?
B35 S31 B34 53.51(8) . . ?
B35 S31 B32 53.62(8) . . ?
B33 S31 B34 53.43(8) . . ?
B33 S31 B35 79.31(9) . . ?
B33 S31 B32 54.15(8) . . ?
Br34 B34 S31 126.28(11) . . ?
B35 B34 Br34 132.50(13) . . ?
B35 B34 S31 63.22(10) . . ?
B33 B34 Br34 136.98(13) . . ?
B33 B34 S31 63.25(10) . . ?
B33 B34 B35 90.32(13) . . ?
B36 B34 Br34 140.92(14) . . ?
B36 B34 S31 92.72(12) . . ?
B36 B34 B35 58.63(12) . . ?
B36 B34 B33 58.62(11) . . ?
Br35 B35 S31 126.91(11) . . ?
B34 B35 Br35 133.45(13) . . ?
B34 B35 S31 63.27(9) . . ?
B34 B35 B32 90.31(13) . . ?
B32 B35 Br35 136.11(13) . . ?
B32 B35 S31 63.23(9) . . ?
B36 B35 Br35 140.22(14) . . ?
B36 B35 S31 92.85(11) . . ?
B36 B35 B34 58.82(12) . . ?
B36 B35 B32 58.54(11) . . ?
Br32 B32 S31 127.02(11) . . ?
B35 B32 Br32 135.66(13) . . ?
B35 B32 S31 63.15(10) . . ?
B35 B32 B33 89.50(13) . . ?
B33 B32 Br32 134.72(13) . . ?
B33 B32 S31 62.88(9) . . ?
B36 B32 Br32 140.10(15) . . ?
B36 B32 S31 92.87(12) . . ?
B36 B32 B35 58.66(11) . . ?
B36 B32 B33 58.28(11) . . ?
Br33 B33 S31 126.85(11) . . ?
B34 B33 Br33 136.50(13) . . ?
B34 B33 S31 63.32(9) . . ?
B34 B33 B32 89.87(13) . . ?
B32 B33 Br33 133.50(13) . . ?
B32 B33 S31 62.97(9) . . ?
B36 B33 Br33 140.17(14) . . ?
B36 B33 S31 92.91(11) . . ?
B36 B33 B34 58.90(11) . . ?
B36 B33 B32 58.25(11) . . ?
B34 B36 Br36 133.36(14) . . ?
B35 B36 Br36 132.65(13) . . ?
B35 B36 B34 62.55(12) . . ?
B32 B36 Br36 131.64(14) . . ?
B32 B36 B34 95.00(14) . . ?
B32 B36 B35 62.80(12) . . ?
B32 B36 B33 63.47(12) . . ?
B33 B36 Br36 132.43(13) . . ?
B33 B36 B34 62.48(12) . . ?
B33 B36 B35 94.92(14) . . ?

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
Br3 B3 B2 Br2 -1.0(3) . . . . ?
Br3 B3 B2 S1 -117.75(17) . . . . ?
Br3 B3 B2 B5 -177.31(16) . . . . ?
Br3 B3 B2 B6 130.5(2) . . . . ?
Br3 B3 B4 Br4 1.2(3) . . . . ?
Br3 B3 B4 S1 117.67(17) . . . . ?
Br3 B3 B4 B5 177.29(16) . . . . ?
Br3 B3 B4 B6 -130.5(2) . . . . ?
Br3 B3 B6 Br6 0.3(3) . . . . ?
Br3 B3 B6 B2 -123.6(2) . . . . ?
Br3 B3 B6 B5 -179.29(19) . . . . ?
Br3 B3 B6 B4 124.3(2) . . . . ?
Br2 B2 B5 Br5 0.0(3) . . . . ?
Br2 B2 B5 S1 -116.95(17) . . . . ?
Br2 B2 B5 B4 -176.49(16) . . . . ?
Br2 B2 B5 B6 131.6(2) . . . . ?
Br2 B2 B6 Br6 2.1(3) . . . . ?
Br2 B2 B6 B3 124.4(2) . . . . ?
Br2 B2 B6 B5 -123.2(2) . . . . ?
Br2 B2 B6 B4 -179.18(19) . . . . ?
Br5 B5 B4 Br4 -0.1(3) . . . . ?
Br5 B5 B4 S1 -116.72(18) . . . . ?
Br5 B5 B4 B3 -176.16(16) . . . . ?
Br5 B5 B4 B6 131.8(2) . . . . ?
Br5 B5 B6 Br6 -2.0(3) . . . . ?
Br5 B5 B6 B3 177.58(19) . . . . ?
Br5 B5 B6 B2 121.7(2) . . . . ?
Br5 B5 B6 B4 -125.8(2) . . . . ?
Br4 B4 B6 Br6 -0.8(3) . . . . ?
Br4 B4 B6 B3 -123.5(2) . . . . ?
Br4 B4 B6 B2 -179.52(19) . . . . ?
Br4 B4 B6 B5 124.8(2) . . . . ?
S1 B3 B2 Br2 116.72(18) . . . . ?
S1 B3 B2 B5 -59.56(9) . . . . ?
S1 B3 B2 B6 -111.74(12) . . . . ?
S1 B3 B4 Br4 -116.44(17) . . . . ?
S1 B3 B4 B5 59.62(9) . . . . ?
S1 B3 B4 B6 111.83(12) . . . . ?
S1 B3 B6 Br6 -179.96(14) . . . . ?
S1 B3 B6 B2 56.13(10) . . . . ?
S1 B3 B6 B5 0.40(13) . . . . ?
S1 B3 B6 B4 -56.03(10) . . . . ?
S1 B2 B5 Br5 116.93(17) . . . . ?
S1 B2 B5 B4 -59.54(9) . . . . ?
S1 B2 B5 B6 -111.44(12) . . . . ?
S1 B2 B6 Br6 -178.39(14) . . . . ?
S1 B2 B6 B3 -56.04(10) . . . . ?
S1 B2 B6 B5 56.37(10) . . . . ?
S1 B2 B6 B4 0.36(13) . . . . ?
S1 B5 B4 Br4 116.57(18) . . . . ?
S1 B5 B4 B3 -59.43(9) . . . . ?
S1 B5 B4 B6 -111.51(11) . . . . ?
S1 B5 B6 Br6 179.98(14) . . . . ?
S1 B5 B6 B3 -0.40(13) . . . . ?
S1 B5 B6 B2 -56.29(10) . . . . ?
S1 B5 B6 B4 56.22(10) . . . . ?
S1 B4 B6 Br6 178.40(14) . . . . ?
S1 B4 B6 B3 55.71(10) . . . . ?
S1 B4 B6 B2 -0.36(13) . . . . ?
S1 B4 B6 B5 -56.06(10) . . . . ?
B3 B2 B5 Br5 176.32(15) . . . . ?
B3 B2 B5 S1 59.39(9) . . . . ?
B3 B2 B5 B4 -0.15(13) . . . . ?
B3 B2 B5 B6 -52.05(12) . . . . ?
B3 B2 B6 Br6 -122.35(19) . . . . ?
B3 B2 B6 B5 112.42(14) . . . . ?
B3 B2 B6 B4 56.40(13) . . . . ?
B3 B4 B6 Br6 122.69(19) . . . . ?
B3 B4 B6 B2 -56.07(13) . . . . ?
B3 B4 B6 B5 -111.77(14) . . . . ?
B2 B3 B4 Br4 -176.21(16) . . . . ?
B2 B3 B4 S1 -59.76(9) . . . . ?
B2 B3 B4 B5 -0.15(13) . . . . ?
B2 B3 B4 B6 52.07(12) . . . . ?
B2 B3 B6 Br6 123.90(19) . . . . ?
B2 B3 B6 B5 -55.73(13) . . . . ?
B2 B3 B6 B4 -112.16(14) . . . . ?
B2 B5 B4 Br4 176.16(16) . . . . ?
B2 B5 B4 S1 59.58(9) . . . . ?
B2 B5 B4 B3 0.15(13) . . . . ?
B2 B5 B4 B6 -51.92(12) . . . . ?
B2 B5 B6 Br6 -123.7(2) . . . . ?
B2 B5 B6 B3 55.89(13) . . . . ?
B2 B5 B6 B4 112.51(14) . . . . ?
B5 B2 B6 Br6 125.23(19) . . . . ?
B5 B2 B6 B3 -112.42(14) . . . . ?
B5 B2 B6 B4 -56.01(12) . . . . ?
B5 B4 B6 Br6 -125.54(19) . . . . ?
B5 B4 B6 B3 111.77(14) . . . . ?
B5 B4 B6 B2 55.71(12) . . . . ?
B4 B3 B2 Br2 176.44(16) . . . . ?
B4 B3 B2 S1 59.71(9) . . . . ?
B4 B3 B2 B5 0.15(13) . . . . ?
B4 B3 B2 B6 -52.03(12) . . . . ?
B4 B3 B6 Br6 -123.93(19) . . . . ?
B4 B3 B6 B2 112.16(14) . . . . ?
B4 B3 B6 B5 56.43(13) . . . . ?
B4 B5 B6 Br6 123.76(19) . . . . ?
B4 B5 B6 B3 -56.62(12) . . . . ?
B4 B5 B6 B2 -112.51(14) . . . . ?
B6 B3 B2 Br2 -131.5(2) . . . . ?
B6 B3 B2 S1 111.74(12) . . . . ?
B6 B3 B2 B5 52.18(12) . . . . ?
B6 B3 B4 Br4 131.7(2) . . . . ?
B6 B3 B4 S1 -111.83(12) . . . . ?
B6 B3 B4 B5 -52.22(12) . . . . ?
B6 B2 B5 Br5 -131.63(19) . . . . ?
B6 B2 B5 S1 111.44(12) . . . . ?
B6 B2 B5 B4 51.90(12) . . . . ?
B6 B5 B4 Br4 -131.9(2) . . . . ?
B6 B5 B4 S1 111.51(11) . . . . ?
B6 B5 B4 B3 52.07(11) . . . . ?
Br22 B22 B23 Br23 0.8(3) . . . . ?
Br22 B22 B23 S21 116.09(18) . . . . ?
Br22 B22 B23 B24 175.51(16) . . . . ?
Br22 B22 B23 B26 -132.5(2) . . . . ?
Br22 B22 B25 Br25 1.0(3) . . . . ?
Br22 B22 B25 S21 -116.08(17) . . . . ?
Br22 B22 B25 B24 -175.59(16) . . . . ?
Br22 B22 B25 B26 132.2(2) . . . . ?
Br22 B22 B26 Br26 0.0(3) . . . . ?
Br22 B22 B26 B23 124.8(2) . . . . ?
Br22 B22 B26 B24 -179.21(19) . . . . ?
Br22 B22 B26 B25 -122.9(2) . . . . ?
Br23 B23 B24 Br24 -0.6(3) . . . . ?
Br23 B23 B24 S21 115.31(18) . . . . ?
Br23 B23 B24 B25 174.92(16) . . . . ?
Br23 B23 B24 B26 -132.9(2) . . . . ?
Br23 B23 B26 Br26 -1.0(3) . . . . ?
Br23 B23 B26 B22 -125.0(2) . . . . ?
Br23 B23 B26 B24 122.8(2) . . . . ?
Br23 B23 B26 B25 179.1(2) . . . . ?
Br24 B24 B25 Br25 -1.2(3) . . . . ?
Br24 B24 B25 S21 115.83(18) . . . . ?
Br24 B24 B25 B22 175.41(16) . . . . ?
Br24 B24 B25 B26 -132.2(2) . . . . ?
Br24 B24 B26 Br26 0.6(3) . . . . ?
Br24 B24 B26 B22 179.85(19) . . . . ?
Br24 B24 B26 B23 -124.3(2) . . . . ?
Br24 B24 B26 B25 123.7(2) . . . . ?
Br25 B25 B26 Br26 -0.3(3) . . . . ?
Br25 B25 B26 B22 123.9(2) . . . . ?
Br25 B25 B26 B23 179.64(19) . . . . ?
Br25 B25 B26 B24 -124.2(2) . . . . ?
S21 B22 B23 Br23 -115.28(18) . . . . ?
S21 B22 B23 B24 59.42(9) . . . . ?
S21 B22 B23 B26 111.45(12) . . . . ?
S21 B22 B25 Br25 117.11(18) . . . . ?
S21 B22 B25 B24 -59.51(9) . . . . ?
S21 B22 B25 B26 -111.69(12) . . . . ?
S21 B22 B26 Br26 178.96(14) . . . . ?
S21 B22 B26 B23 -56.27(10) . . . . ?
S21 B22 B26 B24 -0.27(13) . . . . ?
S21 B22 B26 B25 56.06(10) . . . . ?
S21 B23 B24 Br24 -115.90(18) . . . . ?
S21 B23 B24 B25 59.61(9) . . . . ?
S21 B23 B24 B26 111.74(12) . . . . ?
S21 B23 B26 Br26 -179.80(15) . . . . ?
S21 B23 B26 B22 56.22(10) . . . . ?
S21 B23 B26 B24 -55.99(10) . . . . ?
S21 B23 B26 B25 0.31(13) . . . . ?
S21 B24 B25 Br25 -117.01(18) . . . . ?
S21 B24 B25 B22 59.58(9) . . . . ?
S21 B24 B25 B26 111.98(12) . . . . ?
S21 B24 B26 Br26 -178.96(14) . . . . ?
S21 B24 B26 B22 0.27(13) . . . . ?
S21 B24 B26 B23 56.10(10) . . . . ?
S21 B24 B26 B25 -55.88(11) . . . . ?
S21 B25 B26 Br26 179.80(14) . . . . ?
S21 B25 B26 B22 -56.08(10) . . . . ?
S21 B25 B26 B23 -0.31(13) . . . . ?
S21 B25 B26 B24 55.85(10) . . . . ?
B22 B23 B24 Br24 -175.39(16) . . . . ?
B22 B23 B24 S21 -59.49(9) . . . . ?
B22 B23 B24 B25 0.12(13) . . . . ?
B22 B23 B24 B26 52.25(12) . . . . ?
B22 B23 B26 Br26 124.0(2) . . . . ?
B22 B23 B26 B24 -112.22(14) . . . . ?
B22 B23 B26 B25 -55.91(13) . . . . ?
B22 B25 B26 Br26 -124.1(2) . . . . ?
B22 B25 B26 B23 55.77(13) . . . . ?
B22 B25 B26 B24 111.93(14) . . . . ?
B23 B22 B25 Br25 176.74(16) . . . . ?
B23 B22 B25 S21 59.63(9) . . . . ?
B23 B22 B25 B24 0.12(13) . . . . ?
B23 B22 B25 B26 -52.06(12) . . . . ?
B23 B22 B26 Br26 -124.8(2) . . . . ?
B23 B22 B26 B24 56.01(13) . . . . ?
B23 B22 B26 B25 112.33(14) . . . . ?
B23 B24 B25 Br25 -176.72(16) . . . . ?
B23 B24 B25 S21 -59.70(9) . . . . ?
B23 B24 B25 B22 -0.12(13) . . . . ?
B23 B24 B25 B26 52.27(12) . . . . ?
B23 B24 B26 Br26 124.9(2) . . . . ?
B23 B24 B26 B22 -55.83(13) . . . . ?
B23 B24 B26 B25 -111.98(14) . . . . ?
B24 B23 B26 Br26 -123.8(2) . . . . ?
B24 B23 B26 B22 112.22(14) . . . . ?
B24 B23 B26 B25 56.30(13) . . . . ?
B24 B25 B26 Br26 123.9(2) . . . . ?
B24 B25 B26 B22 -111.93(14) . . . . ?
B24 B25 B26 B23 -56.16(13) . . . . ?
B25 B22 B23 Br23 -174.82(16) . . . . ?
B25 B22 B23 S21 -59.54(9) . . . . ?
B25 B22 B23 B24 -0.12(13) . . . . ?
B25 B22 B23 B26 51.91(12) . . . . ?
B25 B22 B26 Br26 122.9(2) . . . . ?
B25 B22 B26 B23 -112.33(14) . . . . ?
B25 B22 B26 B24 -56.33(13) . . . . ?
B25 B24 B26 Br26 -123.1(2) . . . . ?
B25 B24 B26 B22 56.15(13) . . . . ?
B25 B24 B26 B23 111.98(14) . . . . ?
B26 B22 B23 Br23 133.3(2) . . . . ?
B26 B22 B23 S21 -111.45(12) . . . . ?
B26 B22 B23 B24 -52.03(12) . . . . ?
B26 B22 B25 Br25 -131.2(2) . . . . ?
B26 B22 B25 S21 111.69(12) . . . . ?
B26 B22 B25 B24 52.18(12) . . . . ?
B26 B23 B24 Br24 132.4(2) . . . . ?
B26 B23 B24 S21 -111.74(12) . . . . ?
B26 B23 B24 B25 -52.13(12) . . . . ?
B26 B24 B25 Br25 131.0(2) . . . . ?
B26 B24 B25 S21 -111.98(12) . . . . ?
B26 B24 B25 B22 -52.39(12) . . . . ?
Br34 B34 B35 Br35 -0.8(3) . . . . ?
Br34 B34 B35 S31 115.88(18) . . . . ?
Br34 B34 B35 B32 175.41(17) . . . . ?
Br34 B34 B35 B36 -132.4(2) . . . . ?
Br34 B34 B33 Br33 0.9(3) . . . . ?
Br34 B34 B33 S31 -115.5(2) . . . . ?
Br34 B34 B33 B32 -175.04(18) . . . . ?
Br34 B34 B33 B36 132.8(2) . . . . ?
Br34 B34 B36 Br36 -3.7(3) . . . . ?
Br34 B34 B36 B35 120.3(2) . . . . ?
Br34 B34 B36 B32 176.05(18) . . . . ?
Br34 B34 B36 B33 -127.4(2) . . . . ?
Br35 B35 B32 Br32 -0.1(3) . . . . ?
Br35 B35 B32 S31 116.47(19) . . . . ?
Br35 B35 B32 B33 176.04(18) . . . . ?
Br35 B35 B32 B36 -131.6(2) . . . . ?
Br35 B35 B36 Br36 3.0(3) . . . . ?
Br35 B35 B36 B34 -122.0(2) . . . . ?
Br35 B35 B36 B32 125.8(2) . . . . ?
Br35 B35 B36 B33 -177.40(18) . . . . ?
Br32 B32 B33 Br33 0.0(3) . . . . ?
Br32 B32 B33 S31 116.41(19) . . . . ?
Br32 B32 B33 B34 176.21(17) . . . . ?
Br32 B32 B33 B36 -131.1(2) . . . . ?
Br32 B32 B36 Br36 -1.0(3) . . . . ?
Br32 B32 B36 B34 179.17(17) . . . . ?
Br32 B32 B36 B35 -125.3(2) . . . . ?
Br32 B32 B36 B33 123.4(2) . . . . ?
Br33 B33 B36 Br36 1.9(3) . . . . ?
Br33 B33 B36 B34 126.8(2) . . . . ?
Br33 B33 B36 B35 -177.69(18) . . . . ?
Br33 B33 B36 B32 -121.5(2) . . . . ?
S31 B34 B35 Br35 -116.68(18) . . . . ?
S31 B34 B35 B32 59.53(10) . . . . ?
S31 B34 B35 B36 111.71(12) . . . . ?
S31 B34 B33 Br33 116.46(19) . . . . ?
S31 B34 B33 B32 -59.50(10) . . . . ?
S31 B34 B33 B36 -111.69(12) . . . . ?
S31 B34 B36 Br36 179.84(14) . . . . ?
S31 B34 B36 B35 -56.14(10) . . . . ?
S31 B34 B36 B32 -0.38(12) . . . . ?
S31 B34 B36 B33 56.17(10) . . . . ?
S31 B35 B32 Br32 -116.59(19) . . . . ?
S31 B35 B32 B33 59.57(10) . . . . ?
S31 B35 B32 B36 111.96(12) . . . . ?
S31 B35 B36 Br36 -178.84(14) . . . . ?
S31 B35 B36 B34 56.18(10) . . . . ?
S31 B35 B36 B32 -56.00(10) . . . . ?
S31 B35 B36 B33 0.75(13) . . . . ?
S31 B32 B33 Br33 -116.36(18) . . . . ?
S31 B32 B33 B34 59.80(10) . . . . ?
S31 B32 B33 B36 112.51(12) . . . . ?
S31 B32 B36 Br36 -179.83(13) . . . . ?
S31 B32 B36 B34 0.38(12) . . . . ?
S31 B32 B36 B35 55.95(10) . . . . ?
S31 B32 B36 B33 -55.42(10) . . . . ?
S31 B33 B36 Br36 178.84(14) . . . . ?
S31 B33 B36 B34 -56.23(10) . . . . ?
S31 B33 B36 B35 -0.75(13) . . . . ?
S31 B33 B36 B32 55.48(10) . . . . ?
B34 B35 B32 Br32 -176.15(18) . . . . ?
B34 B35 B32 S31 -59.56(10) . . . . ?
B34 B35 B32 B33 0.01(14) . . . . ?
B34 B35 B32 B36 52.40(12) . . . . ?
B34 B35 B36 Br36 125.0(2) . . . . ?
B34 B35 B36 B32 -112.18(14) . . . . ?
B34 B35 B36 B33 -55.43(13) . . . . ?
B34 B33 B36 Br36 -124.9(2) . . . . ?
B34 B33 B36 B35 55.48(13) . . . . ?
B34 B33 B36 B32 111.72(14) . . . . ?
B35 B34 B33 Br33 175.97(17) . . . . ?
B35 B34 B33 S31 59.51(10) . . . . ?
B35 B34 B33 B32 0.01(14) . . . . ?
B35 B34 B33 B36 -52.18(13) . . . . ?
B35 B34 B36 Br36 -124.03(19) . . . . ?
B35 B34 B36 B32 55.76(12) . . . . ?
B35 B34 B36 B33 112.31(15) . . . . ?
B35 B32 B33 Br33 -176.17(16) . . . . ?
B35 B32 B33 S31 -59.81(10) . . . . ?
B35 B32 B33 B34 -0.01(14) . . . . ?
B35 B32 B33 B36 52.70(12) . . . . ?
B35 B32 B36 Br36 124.22(18) . . . . ?
B35 B32 B36 B34 -55.57(12) . . . . ?
B35 B32 B36 B33 -111.37(14) . . . . ?
B32 B35 B36 Br36 -122.8(2) . . . . ?
B32 B35 B36 B34 112.18(14) . . . . ?
B32 B35 B36 B33 56.75(13) . . . . ?
B32 B33 B36 Br36 123.4(2) . . . . ?
B32 B33 B36 B34 -111.72(14) . . . . ?
B32 B33 B36 B35 -56.23(13) . . . . ?
B33 B34 B35 Br35 -176.22(16) . . . . ?
B33 B34 B35 S31 -59.54(10) . . . . ?
B33 B34 B35 B32 -0.01(14) . . . . ?
B33 B34 B35 B36 52.17(12) . . . . ?
B33 B34 B36 Br36 123.66(19) . . . . ?
B33 B34 B36 B35 -112.31(15) . . . . ?
B33 B34 B36 B32 -56.55(12) . . . . ?
B33 B32 B36 Br36 -124.41(18) . . . . ?
B33 B32 B36 B34 55.79(12) . . . . ?
B33 B32 B36 B35 111.37(14) . . . . ?
B36 B34 B35 Br35 131.6(2) . . . . ?
B36 B34 B35 S31 -111.71(12) . . . . ?
B36 B34 B35 B32 -52.18(12) . . . . ?
B36 B34 B33 Br33 -131.9(2) . . . . ?
B36 B34 B33 S31 111.69(12) . . . . ?
B36 B34 B33 B32 52.19(12) . . . . ?
B36 B35 B32 Br32 131.5(2) . . . . ?
B36 B35 B32 S31 -111.96(12) . . . . ?
B36 B35 B32 B33 -52.39(12) . . . . ?
B36 B32 B33 Br33 131.1(2) . . . . ?
B36 B32 B33 S31 -112.51(12) . . . . ?
B36 B32 B33 B34 -52.70(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

