# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_a201113c
_database_code_depnum_ccdc_archive 'CCDC 2075412'
loop_
_audit_author_name
_audit_author_address
'Dawei Tian'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H7 B Br3 N S, C2 H6 O S'
_chemical_formula_sum            'C16 H13 B Br3 N O S2'
_chemical_formula_weight         549.93
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.82588(13)
_cell_length_b                   33.6687(8)
_cell_length_c                   11.3791(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.609(2)
_cell_angle_gamma                90
_cell_volume                     1848.78(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.7290
_cell_measurement_theta_min      4.0540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.052
_diffrn_reflns_theta_max         67.052
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  32.00   1.00    1.00    --  -41.61  38.00  30.00   93
  2  ω     27.00  71.00   1.00    1.00    --   41.61-125.00-180.00   44
  3  ω     32.00  69.00   1.00    1.20    --  105.20-125.00 -30.00   37
  4  ω    111.00 151.00   1.00    1.20    --  105.20  77.00   0.00   40
  5  ω    115.00 175.00   1.00    1.20    --  105.20  77.00  30.00   60
  6  ω    149.00 176.00   1.00    1.20    --  105.20  77.00 -60.00   27
  7  ω     34.00 121.00   1.00    1.20    --  105.20 -61.00 -60.00   87
  8  ω    -83.00 -50.00   1.00    1.00    --  -41.49 125.00-150.00   33
  9  ω     46.00  78.00   1.00    1.00    --   41.49  38.00  60.00   32
 10  ω    100.00 138.00   1.00    1.20    --  105.20 125.00 -90.00   38
 11  ω    116.00 143.00   1.00    1.20    --  105.20  77.00 150.00   27
 12  ω     46.00  72.00   1.00    1.20    --  105.20 -77.00  60.00   26
 13  ω    106.00 132.00   1.00    1.20    --  105.20 -77.00  60.00   26
 14  ω    100.00 174.00   1.00    1.20    --  105.20 125.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2753190000
_diffrn_orient_matrix_UB_12      -0.0192464000
_diffrn_orient_matrix_UB_13      0.0390408000
_diffrn_orient_matrix_UB_21      0.0687777000
_diffrn_orient_matrix_UB_22      0.0368746000
_diffrn_orient_matrix_UB_23      0.0749075000
_diffrn_orient_matrix_UB_31      -0.1461827000
_diffrn_orient_matrix_UB_32      -0.0190407000
_diffrn_orient_matrix_UB_33      0.1058682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2974
_reflns_number_total             3300
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.624
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.031
_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)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(S2) = Uanis(S0AA)
3. Others
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(S0AA)=1-FVAR(1)
 Sof(S2)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
4.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C15(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16(H16D,H16E,
 H16F)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37111(9) 0.55722(2) 0.01599(3) 0.02535(15) Uani 1 1 d . . . . .
Br2 Br -0.39502(9) 0.47135(2) 0.28275(4) 0.02613(15) Uani 1 1 d . . . . .
Br3 Br 1.14056(9) 0.74990(2) 0.52495(4) 0.02785(16) Uani 1 1 d . . . . .
S1 S 0.75008(19) 0.63616(3) 0.10219(8) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.3263(6) 0.61426(9) 0.3967(3) 0.0170(7) Uani 1 1 d . . . . .
H1 H 0.3177 0.6242 0.4662 0.020 Uiso 1 1 calc R . . . .
C1 C 0.7248(8) 0.66481(12) 0.3240(3) 0.0189(8) Uani 1 1 d . . . . .
C2 C 0.8611(8) 0.66897(12) 0.2154(3) 0.0174(8) Uani 1 1 d . . . . .
C3 C 1.0697(8) 0.69649(12) 0.1979(3) 0.0209(8) Uani 1 1 d . . . . .
H3 H 1.1551 0.6987 0.1253 0.025 Uiso 1 1 calc R . . . .
C4 C 1.1491(8) 0.72089(12) 0.2913(4) 0.0222(8) Uani 1 1 d . . . . .
H4 H 1.2886 0.7397 0.2821 0.027 Uiso 1 1 calc R . . . .
C5 C 1.0173(8) 0.71675(12) 0.3977(4) 0.0213(8) Uani 1 1 d . . . . .
C6 C 0.8087(8) 0.68976(12) 0.4164(3) 0.0195(8) Uani 1 1 d . . . . .
H6 H 0.7244 0.6881 0.4894 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5151(8) 0.61264(11) 0.1931(3) 0.0182(7) Uani 1 1 d . U . . .
C8 C 0.3532(8) 0.58101(12) 0.1683(3) 0.0187(7) Uani 1 1 d . U . . .
C9 C 0.1679(8) 0.56449(12) 0.2543(3) 0.0181(7) Uani 1 1 d . U . . .
C10 C 0.1567(8) 0.58206(11) 0.3680(3) 0.0170(8) Uani 1 1 d . . . . .
C11 C -0.0213(8) 0.56655(12) 0.4508(3) 0.0202(8) Uani 1 1 d . . . . .
H11 H -0.0288 0.5783 0.5247 0.024 Uiso 1 1 calc R . . . .
C12 C -0.1892(9) 0.53395(12) 0.4269(4) 0.0233(9) Uani 1 1 d . . . . .
H12 H -0.3084 0.5239 0.4833 0.028 Uiso 1 1 calc R . . . .
C13 C -0.1730(8) 0.51696(11) 0.3162(4) 0.0200(8) Uani 1 1 d . . . . .
C14 C -0.0048(8) 0.53142(12) 0.2299(3) 0.0187(8) Uani 1 1 d . . . . .
H14 H -0.0040 0.5196 0.1560 0.022 Uiso 1 1 calc R . . . .
B1 B 0.5104(9) 0.63088(13) 0.3158(4) 0.0184(9) Uani 1 1 d . . . . .
S2 S 0.0391(3) 0.65795(4) 0.70732(10) 0.0283(3) Uani 0.918(3) 1 d . . P A 1
O1 O 0.2739(7) 0.64062(11) 0.6384(3) 0.0384(8) Uani 1 1 d . . . . .
C15 C 0.1889(13) 0.67935(19) 0.8353(5) 0.0505(14) Uani 1 1 d . . . . .
H15A H 0.0459 0.6909 0.8824 0.076 Uiso 0.918(3) 1 calc R . P A 1
H15B H 0.2837 0.6592 0.8798 0.076 Uiso 0.918(3) 1 calc R . P A 1
H15C H 0.3183 0.6996 0.8132 0.076 Uiso 0.918(3) 1 calc R . P A 1
H15D H 0.1336 0.6749 0.9151 0.076 Uiso 0.082(3) 1 calc R . P A 2
H15E H 0.3715 0.6907 0.8347 0.076 Uiso 0.082(3) 1 calc R . P A 2
H15F H 0.0610 0.6973 0.7979 0.076 Uiso 0.082(3) 1 calc R . P A 2
C16 C -0.1266(11) 0.61628(16) 0.7774(4) 0.0395(12) Uani 1 1 d . . . . .
H16A H -0.2796 0.6256 0.8231 0.059 Uiso 0.918(3) 1 calc R . P A 1
H16B H -0.1929 0.5981 0.7185 0.059 Uiso 0.918(3) 1 calc R . P A 1
H16C H 0.0045 0.6030 0.8279 0.059 Uiso 0.918(3) 1 calc R . P A 1
H16D H -0.1707 0.6142 0.8593 0.059 Uiso 0.082(3) 1 calc R . P A 2
H16E H -0.2612 0.6328 0.7386 0.059 Uiso 0.082(3) 1 calc R . P A 2
H16F H -0.1289 0.5903 0.7425 0.059 Uiso 0.082(3) 1 calc R . P A 2
S0AA S 0.190(3) 0.6364(4) 0.7632(11) 0.0283(3) Uani 0.082(3) 1 d . . P A 2


_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 C8 1.912(4) . ?
Br2 C13 1.909(4) . ?
Br3 C5 1.918(4) . ?
S1 C2 1.775(4) . ?
S1 C7 1.734(4) . ?
N1 H1 0.8600 . ?
N1 C10 1.395(5) . ?
N1 B1 1.403(6) . ?
C1 C2 1.413(6) . ?
C1 C6 1.403(6) . ?
C1 B1 1.544(6) . ?
C2 C3 1.384(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 C6 1.374(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(6) . ?
C7 B1 1.526(6) . ?
C8 C9 1.444(6) . ?
C9 C10 1.425(5) . ?
C9 C14 1.416(6) . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(6) . ?
C13 C14 1.370(6) . ?
C14 H14 0.9300 . ?
S2 O1 1.503(4) . ?
S2 C15 1.772(6) . ?
S2 C16 1.805(5) . ?
O1 S0AA 1.488(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C15 S0AA 1.663(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C16 S0AA 1.681(15) . ?

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
C7 S1 C2 92.63(18) . . ?
C10 N1 H1 119.0 . . ?
C10 N1 B1 122.0(3) . . ?
B1 N1 H1 119.0 . . ?
C2 C1 B1 109.8(3) . . ?
C6 C1 C2 117.6(4) . . ?
C6 C1 B1 132.6(4) . . ?
C1 C2 S1 115.6(3) . . ?
C3 C2 S1 121.8(3) . . ?
C3 C2 C1 122.6(4) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 Br3 117.5(3) . . ?
C6 C5 Br3 119.3(3) . . ?
C6 C5 C4 123.2(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 S1 128.1(3) . . ?
C8 C7 B1 119.7(3) . . ?
B1 C7 S1 112.2(3) . . ?
C7 C8 Br1 119.3(3) . . ?
C7 C8 C9 121.6(3) . . ?
C9 C8 Br1 119.1(3) . . ?
C10 C9 C8 119.0(4) . . ?
C14 C9 C8 122.5(4) . . ?
C14 C9 C10 118.5(3) . . ?
N1 C10 C9 120.5(3) . . ?
C11 C10 N1 120.1(3) . . ?
C11 C10 C9 119.4(3) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 Br2 118.4(3) . . ?
C14 C13 Br2 118.6(3) . . ?
C14 C13 C12 123.0(4) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
N1 B1 C1 133.2(4) . . ?
N1 B1 C7 117.1(4) . . ?
C7 B1 C1 109.7(3) . . ?
O1 S2 C15 106.5(3) . . ?
O1 S2 C16 105.6(2) . . ?
C15 S2 C16 97.6(3) . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
S0AA C15 H15D 109.5 . . ?
S0AA C15 H15E 109.5 . . ?
S0AA C15 H15F 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
S0AA C16 H16D 109.5 . . ?
S0AA C16 H16E 109.5 . . ?
S0AA C16 H16F 109.5 . . ?
O1 S0AA C15 112.9(9) . . ?
O1 S0AA C16 112.8(8) . . ?
C15 S0AA C16 107.2(8) . . ?

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
Br1 C8 C9 C10 179.4(3) . . . . ?
Br1 C8 C9 C14 -0.7(5) . . . . ?
Br2 C13 C14 C9 -178.0(3) . . . . ?
Br3 C5 C6 C1 -178.2(3) . . . . ?
S1 C2 C3 C4 -179.0(3) . . . . ?
S1 C7 C8 Br1 -0.1(5) . . . . ?
S1 C7 C8 C9 179.5(3) . . . . ?
S1 C7 B1 N1 179.7(3) . . . . ?
S1 C7 B1 C1 -1.4(4) . . . . ?
N1 C10 C11 C12 -178.5(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 S1 C7 C8 -176.1(4) . . . . ?
C2 S1 C7 B1 1.7(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 B1 N1 178.8(4) . . . . ?
C2 C1 B1 C7 0.2(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 Br3 178.3(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C6 C1 C2 S1 179.1(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C1 B1 N1 1.2(7) . . . . ?
C6 C1 B1 C7 -177.4(4) . . . . ?
C7 S1 C2 C1 -1.7(3) . . . . ?
C7 S1 C2 C3 177.7(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C7 C8 C9 C14 179.7(4) . . . . ?
C8 C7 B1 N1 -2.3(5) . . . . ?
C8 C7 B1 C1 176.6(3) . . . . ?
C8 C9 C10 N1 -1.2(5) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C8 C9 C14 C13 179.1(4) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 N1 B1 C1 -177.6(4) . . . . ?
C10 N1 B1 C7 1.0(5) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 Br2 178.5(3) . . . . ?
C11 C12 C13 C14 -1.5(6) . . . . ?
C12 C13 C14 C9 1.9(6) . . . . ?
C14 C9 C10 N1 178.9(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
B1 N1 C10 C9 0.7(5) . . . . ?
B1 N1 C10 C11 179.8(4) . . . . ?
B1 C1 C2 S1 1.1(4) . . . . ?
B1 C1 C2 C3 -178.3(4) . . . . ?
B1 C1 C6 C5 177.3(4) . . . . ?
B1 C7 C8 Br1 -177.7(3) . . . . ?
B1 C7 C8 C9 1.9(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-13
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.353
_oxdiff_exptl_absorpt_empirical_full_min 0.637

