# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_ycs20220516chen1_0m
_database_code_depnum_ccdc_archive 'CCDC 2173927'
loop_
_audit_author_name
_audit_author_address
ChenYX
;Jiangsu Normal University
China
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        cyx01
_chemical_formula_moiety         'C24 H18 Br N O3 S'
_chemical_formula_sum            'C24 H18 Br N O3 S'
_chemical_formula_weight         480.36
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   10.651(2)
_cell_length_b                   10.651
_cell_length_c                   18.620(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2112.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.570
_cell_measurement_theta_min      2.203
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8150.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12029
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2689
_reflns_number_total             4282
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 925 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C19 = C2-C19A
 1.5 with sigma of 0.005
 Br1-C22 \\sim Br1A-C22A
 with sigma of 0.01
 Br1-C21 \\sim Br1-C23 \\sim Br1A-C21A \\sim Br1A-C23A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) = Uanis(C19A)
Uanis(Br1) = Uanis(Br1A)
Uanis(C22) = Uanis(C22A)
4. Others
 Sof(Br1A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(Br1)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3(H3)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C20A(H20A),
 C21A(H21A), C23A(H23A), C24A(H24A)
5.c Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24), C19A(C20A,C21A,C22A,C23A,C24A)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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
S1 S 0.06040(17) 0.47139(17) 0.49677(10) 0.0543(5) Uani 1 1 d . . . . .
O1 O 0.1114(5) 0.5060(5) 0.6501(3) 0.0628(13) Uani 1 1 d . . . . .
O2 O -0.0650(5) 0.4981(6) 0.5160(3) 0.0780(17) Uani 1 1 d . . . . .
O3 O 0.1054(6) 0.3468(5) 0.5049(4) 0.0821(17) Uani 1 1 d . . . . .
N1 N 0.1567(5) 0.5745(5) 0.5387(3) 0.0485(14) Uani 1 1 d . . . . .
C1 C 0.1604(6) 0.5842(6) 0.6126(4) 0.0470(16) Uani 1 1 d . . . . .
C2 C 0.2221(5) 0.7055(5) 0.6404(3) 0.0480(17) Uani 1 1 d D . . . .
C3 C 0.3456(5) 0.7299(6) 0.5952(4) 0.0442(14) Uani 1 1 d . . . . .
H3 H 0.373003 0.815489 0.606530 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3148(6) 0.7283(6) 0.5166(4) 0.0466(16) Uani 1 1 d . . . . .
H4 H 0.358675 0.780726 0.485493 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2263(6) 0.6536(6) 0.4907(3) 0.0438(16) Uani 1 1 d . . . . .
C6 C 0.1851(6) 0.6282(7) 0.4176(4) 0.0484(16) Uani 1 1 d . . . . .
C7 C 0.0984(6) 0.5331(7) 0.4129(4) 0.0506(17) Uani 1 1 d . . . . .
C8 C 0.0494(7) 0.4948(8) 0.3471(4) 0.065(2) Uani 1 1 d . . . . .
H8 H -0.009361 0.430414 0.344400 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0908(8) 0.5550(9) 0.2867(4) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.060091 0.530824 0.241993 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1773(8) 0.6510(9) 0.2909(4) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.202953 0.691127 0.249101 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2264(6) 0.6886(7) 0.3558(4) 0.0587(19) Uani 1 1 d . . . . .
H11 H 0.285589 0.752714 0.358175 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2553(7) 0.6869(8) 0.7207(4) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.179535 0.676309 0.747915 0.097 Uiso 1 1 calc R U . . .
H12B H 0.299866 0.759253 0.737901 0.097 Uiso 1 1 calc R U . . .
H12C H 0.307092 0.613740 0.725911 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4567(6) 0.6436(6) 0.6116(3) 0.0413(14) Uani 1 1 d . . . . .
C14 C 0.5558(7) 0.6859(7) 0.6513(4) 0.0570(18) Uani 1 1 d . . . . .
H14 H 0.551299 0.764944 0.672415 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6618(7) 0.6150(8) 0.6609(5) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.728922 0.647317 0.686970 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6694(8) 0.4976(8) 0.6325(5) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.741803 0.449842 0.638370 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5700(8) 0.4510(8) 0.5954(5) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.572398 0.369093 0.578065 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4653(7) 0.5247(7) 0.5832(4) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.399813 0.493478 0.555434 0.075 Uiso 1 1 calc R U . . .
Br1 Br -0.1279(7) 1.1539(7) 0.6067(6) 0.0931(9) Uani 0.326(8) 1 d D . P A 1
C19 C 0.1217(12) 0.8004(11) 0.6372(10) 0.049(2) Uani 0.326(8) 1 d DG . P A 1
C20 C 0.0068(13) 0.7900(9) 0.6022(10) 0.059(7) Uani 0.326(8) 1 d G U P A 1
H20 H -0.017947 0.713300 0.582946 0.071 Uiso 0.326(8) 1 calc R U P A 1
C21 C -0.0711(12) 0.8941(10) 0.5961(10) 0.065(7) Uani 0.326(8) 1 d DG U P A 1
H21 H -0.147955 0.887164 0.572730 0.078 Uiso 0.326(8) 1 calc R U P A 1
C22 C -0.0341(11) 1.0087(8) 0.6249(10) 0.061(3) Uani 0.326(8) 1 d DG . P A 1
C23 C 0.0807(10) 1.0191(10) 0.6599(9) 0.059(6) Uani 0.326(8) 1 d DG U P A 1
H23 H 0.105475 1.095778 0.679132 0.071 Uiso 0.326(8) 1 calc R U P A 1
C24 C 0.1586(10) 0.9150(12) 0.6660(9) 0.059(6) Uani 0.326(8) 1 d G U P A 1
H24 H 0.235484 0.921916 0.689349 0.071 Uiso 0.326(8) 1 calc R U P A 1
Br1A Br -0.1716(4) 1.1344(3) 0.5936(2) 0.0931(9) Uani 0.674(8) 1 d D . P A 2
C19A C 0.1292(6) 0.8168(6) 0.6264(5) 0.049(2) Uani 0.674(8) 1 d DG . P A 2
C20A C 0.0058(8) 0.7967(6) 0.6479(6) 0.091(5) Uani 0.674(8) 1 d G U P A 2
H20A H -0.016721 0.720976 0.669083 0.109 Uiso 0.674(8) 1 calc R U P A 2
C21A C -0.0838(6) 0.8899(7) 0.6377(6) 0.099(5) Uani 0.674(8) 1 d DG U P A 2
H21A H -0.166364 0.876451 0.652075 0.119 Uiso 0.674(8) 1 calc R U P A 2
C22A C -0.0501(6) 1.0032(6) 0.6060(5) 0.061(3) Uani 0.674(8) 1 d DG . P A 2
C23A C 0.0732(6) 1.0233(6) 0.5845(6) 0.088(4) Uani 0.674(8) 1 d DG U P A 2
H23A H 0.095736 1.099024 0.563251 0.105 Uiso 0.674(8) 1 calc R U P A 2
C24A C 0.1629(5) 0.9301(7) 0.5947(6) 0.085(4) Uani 0.674(8) 1 d G U P A 2
H24A H 0.245381 0.943549 0.580257 0.102 Uiso 0.674(8) 1 calc R U 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
S1 O2 1.412(5) . ?
S1 O3 1.419(5) . ?
S1 N1 1.694(5) . ?
S1 C7 1.742(7) . ?
O1 C1 1.206(8) . ?
N1 C1 1.381(9) . ?
N1 C5 1.434(8) . ?
C1 C2 1.538(9) . ?
C2 C3 1.583(9) . ?
C2 C12 1.548(10) . ?
C2 C19 1.473(6) . ?
C2 C19A 1.567(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.500(10) . ?
C3 C13 1.529(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.325(9) . ?
C5 C6 1.456(10) . ?
C6 C7 1.373(10) . ?
C6 C11 1.391(10) . ?
C7 C8 1.392(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(11) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.365(9) . ?
C13 C18 1.376(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(10) . ?
C18 H18 0.9300 . ?
Br1 C22 1.872(7) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
Br1A C22A 1.918(5) . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?

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
O2 S1 O3 118.7(4) . . ?
O2 S1 N1 109.0(3) . . ?
O2 S1 C7 111.8(3) . . ?
O3 S1 N1 110.6(3) . . ?
O3 S1 C7 111.7(4) . . ?
N1 S1 C7 91.6(3) . . ?
C1 N1 S1 121.7(4) . . ?
C1 N1 C5 124.2(5) . . ?
C5 N1 S1 114.0(4) . . ?
O1 C1 N1 120.9(6) . . ?
O1 C1 C2 124.7(6) . . ?
N1 C1 C2 114.2(6) . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 C12 108.4(6) . . ?
C1 C2 C19A 108.0(5) . . ?
C12 C2 C3 110.1(5) . . ?
C12 C2 C19A 113.7(6) . . ?
C19 C2 C1 104.6(7) . . ?
C19 C2 C3 118.0(9) . . ?
C19 C2 C12 107.1(9) . . ?
C19A C2 C3 108.2(5) . . ?
C2 C3 H3 106.6 . . ?
C4 C3 C2 109.6(5) . . ?
C4 C3 H3 106.6 . . ?
C4 C3 C13 111.0(5) . . ?
C13 C3 C2 116.0(5) . . ?
C13 C3 H3 106.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C6 108.5(5) . . ?
C4 C5 N1 119.6(6) . . ?
C4 C5 C6 131.8(6) . . ?
C7 C6 C5 113.5(6) . . ?
C7 C6 C11 120.1(6) . . ?
C11 C6 C5 126.3(6) . . ?
C6 C7 S1 112.2(5) . . ?
C6 C7 C8 121.6(7) . . ?
C8 C7 S1 126.2(6) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.7(8) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 121.0 . . ?
C10 C11 C6 118.1(7) . . ?
C10 C11 H11 121.0 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 120.6(6) . . ?
C14 C13 C18 117.4(6) . . ?
C18 C13 C3 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.9(7) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C2 127.1(9) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 C2 112.4(8) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 Br1 120.3(5) . . ?
C23 C22 Br1 119.2(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20A C19A C2 115.6(5) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A C2 124.4(5) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A Br1A 120.6(4) . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A Br1A 119.4(4) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?

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
S1 N1 C1 O1 12.6(9) . . . . ?
S1 N1 C1 C2 -163.1(4) . . . . ?
S1 N1 C5 C4 -172.6(5) . . . . ?
S1 N1 C5 C6 4.6(6) . . . . ?
S1 C7 C8 C9 179.9(6) . . . . ?
O1 C1 C2 C3 140.5(7) . . . . ?
O1 C1 C2 C12 21.1(8) . . . . ?
O1 C1 C2 C19 -92.9(10) . . . . ?
O1 C1 C2 C19A -102.6(8) . . . . ?
O2 S1 N1 C1 59.2(6) . . . . ?
O2 S1 N1 C5 -117.3(5) . . . . ?
O2 S1 C7 C6 112.7(5) . . . . ?
O2 S1 C7 C8 -67.1(7) . . . . ?
O3 S1 N1 C1 -73.1(6) . . . . ?
O3 S1 N1 C5 110.4(5) . . . . ?
O3 S1 C7 C6 -111.5(5) . . . . ?
O3 S1 C7 C8 68.7(7) . . . . ?
N1 S1 C7 C6 1.5(5) . . . . ?
N1 S1 C7 C8 -178.3(6) . . . . ?
N1 C1 C2 C3 -44.0(7) . . . . ?
N1 C1 C2 C12 -163.5(6) . . . . ?
N1 C1 C2 C19 82.6(10) . . . . ?
N1 C1 C2 C19A 72.9(7) . . . . ?
N1 C5 C6 C7 -3.5(8) . . . . ?
N1 C5 C6 C11 177.5(6) . . . . ?
C1 N1 C5 C4 11.0(9) . . . . ?
C1 N1 C5 C6 -171.8(6) . . . . ?
C1 C2 C3 C4 53.2(6) . . . . ?
C1 C2 C3 C13 -73.4(7) . . . . ?
C1 C2 C19 C20 -12.8(14) . . . . ?
C1 C2 C19 C24 175.3(8) . . . . ?
C1 C2 C19A C20A 48.4(8) . . . . ?
C1 C2 C19A C24A -131.6(7) . . . . ?
C2 C3 C4 C5 -33.8(8) . . . . ?
C2 C3 C13 C14 -103.9(7) . . . . ?
C2 C3 C13 C18 80.8(8) . . . . ?
C2 C19 C20 C21 -171.4(17) . . . . ?
C2 C19 C24 C23 172.6(15) . . . . ?
C2 C19A C20A C21A -180.0(8) . . . . ?
C2 C19A C24A C23A 180.0(8) . . . . ?
C3 C2 C19 C20 107.6(12) . . . . ?
C3 C2 C19 C24 -64.4(11) . . . . ?
C3 C2 C19A C20A 165.4(6) . . . . ?
C3 C2 C19A C24A -14.6(9) . . . . ?
C3 C4 C5 N1 1.3(9) . . . . ?
C3 C4 C5 C6 -175.1(7) . . . . ?
C3 C13 C14 C15 -173.5(7) . . . . ?
C3 C13 C18 C17 176.2(7) . . . . ?
C4 C3 C13 C14 130.2(6) . . . . ?
C4 C3 C13 C18 -45.1(8) . . . . ?
C4 C5 C6 C7 173.2(7) . . . . ?
C4 C5 C6 C11 -5.8(12) . . . . ?
C5 N1 C1 O1 -171.3(6) . . . . ?
C5 N1 C1 C2 13.0(9) . . . . ?
C5 C6 C7 S1 1.0(7) . . . . ?
C5 C6 C7 C8 -179.2(6) . . . . ?
C5 C6 C11 C10 179.5(7) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C7 S1 N1 C1 172.9(6) . . . . ?
C7 S1 N1 C5 -3.6(5) . . . . ?
C7 C6 C11 C10 0.5(10) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C6 -0.9(12) . . . . ?
C11 C6 C7 S1 -179.9(5) . . . . ?
C11 C6 C7 C8 -0.1(10) . . . . ?
C12 C2 C3 C4 171.5(6) . . . . ?
C12 C2 C3 C13 44.9(7) . . . . ?
C12 C2 C19 C20 -127.6(12) . . . . ?
C12 C2 C19 C24 60.4(11) . . . . ?
C12 C2 C19A C20A -71.9(8) . . . . ?
C12 C2 C19A C24A 108.1(8) . . . . ?
C13 C3 C4 C5 95.6(7) . . . . ?
C13 C14 C15 C16 -2.0(12) . . . . ?
C14 C13 C18 C17 0.8(11) . . . . ?
C14 C15 C16 C17 -0.9(13) . . . . ?
C15 C16 C17 C18 3.6(13) . . . . ?
C16 C17 C18 C13 -3.6(12) . . . . ?
C18 C13 C14 C15 2.0(11) . . . . ?
Br1 C22 C23 C24 -172.1(14) . . . . ?
C19 C2 C3 C4 -65.2(9) . . . . ?
C19 C2 C3 C13 168.2(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 Br1 172.0(14) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
Br1A C22A C23A C24A 178.5(7) . . . . ?
C19A C2 C3 C4 -63.7(7) . . . . ?
C19A C2 C3 C13 169.8(6) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A Br1A -178.5(7) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
