# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2449196'
loop_
_audit_author_name
_audit_author_address
'Wen-Chao Yang'
;Yangzhou University
China
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Br O2 S2, C3 H7'
_chemical_formula_sum            'C27 H22 Br O2 S2'
_chemical_formula_weight         522.47
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.9257(3)
_cell_length_b                   16.5073(9)
_cell_length_c                   24.3620(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.9130(10)
_cell_angle_gamma                90
_cell_volume                     2381.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1867 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.6786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68963
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.606
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3467
_reflns_number_total             5510
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5510
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.019
_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)+(0.0390P)²+0.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C25A \\sim C26A \\sim C27A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C25A, C26A, C27A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C25, C26, C27}
4. Others
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C26A(H26C,H26D), C27A(H27C,H27D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_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 0.29777(6) 0.16963(3) 0.44736(2) 0.08279(17) Uani 1 1 d . . . . .
S1 S 0.81010(12) 0.20799(4) 0.22217(3) 0.0505(2) Uani 1 1 d . . . . .
S2 S 0.40181(13) 0.18970(4) 0.12672(3) 0.0526(2) Uani 1 1 d . . . . .
O1 O 1.0399(3) 0.23150(14) 0.23349(9) 0.0647(6) Uani 1 1 d . . . . .
O2 O 0.7644(4) 0.13813(12) 0.18861(8) 0.0632(6) Uani 1 1 d . . . . .
C1 C 0.5010(4) 0.28390(16) 0.15431(10) 0.0418(6) Uani 1 1 d . . . . .
C2 C 0.3680(4) 0.35045(16) 0.12861(10) 0.0444(6) Uani 1 1 d . . . . .
C3 C 0.3994(5) 0.43283(17) 0.13232(12) 0.0502(7) Uani 1 1 d . . . . .
H3 H 0.521516 0.454404 0.152352 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2398(6) 0.4841(2) 0.10465(13) 0.0665(9) Uani 1 1 d . . . . .
H4 H 0.260228 0.539892 0.106881 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0577(5) 0.4549(2) 0.07490(13) 0.0640(8) Uani 1 1 d . . . . .
H5 H -0.044593 0.490738 0.058263 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0248(5) 0.3710(2) 0.06939(11) 0.0550(7) Uani 1 1 d . . . . .
C7 C 0.1853(4) 0.32093(16) 0.09594(10) 0.0440(6) Uani 1 1 d . . . . .
C8 C 0.1738(5) 0.23618(18) 0.09166(11) 0.0506(7) Uani 1 1 d . . . . .
C9 C -0.0014(5) 0.2005(2) 0.06231(13) 0.0633(9) Uani 1 1 d . . . . .
H9 H -0.011644 0.144438 0.059292 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1650(5) 0.2511(3) 0.03696(12) 0.0707(10) Uani 1 1 d . . . . .
H10 H -0.285167 0.227203 0.017491 0.085 Uiso 1 1 calc R U . . .
C11 C -0.1553(5) 0.3330(2) 0.03963(12) 0.0650(9) Uani 1 1 d . . . . .
H11 H -0.266478 0.364164 0.021980 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6621(4) 0.29170(16) 0.19439(11) 0.0425(6) Uani 1 1 d . . . . .
C13 C 0.7110(4) 0.36744(16) 0.22594(10) 0.0425(6) Uani 1 1 d . . . . .
C14 C 0.9124(4) 0.40873(18) 0.22159(12) 0.0542(7) Uani 1 1 d . . . . .
H14 H 1.017207 0.391059 0.196657 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9603(5) 0.4757(2) 0.25366(14) 0.0632(8) Uani 1 1 d . . . . .
H15 H 1.096205 0.503121 0.250206 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8072(5) 0.5019(2) 0.29060(13) 0.0650(9) Uani 1 1 d . . . . .
H16 H 0.840243 0.546570 0.312673 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6050(5) 0.46230(19) 0.29514(13) 0.0615(8) Uani 1 1 d . . . . .
H17 H 0.500310 0.480906 0.319812 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5561(5) 0.39496(17) 0.26324(12) 0.0516(7) Uani 1 1 d . . . . .
H18 H 0.419509 0.368031 0.266737 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6795(4) 0.19401(16) 0.28552(11) 0.0452(6) Uani 1 1 d . . . . .
C20 C 0.7706(5) 0.22865(18) 0.33295(12) 0.0551(7) Uani 1 1 d . . . . .
H20 H 0.906692 0.256648 0.332275 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6574(5) 0.2212(2) 0.38134(12) 0.0612(8) Uani 1 1 d . . . . .
H21 H 0.716420 0.244209 0.413582 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4564(5) 0.17945(18) 0.38135(12) 0.0538(7) Uani 1 1 d . . . . .
C23 C 0.3656(5) 0.14459(19) 0.33449(12) 0.0569(7) Uani 1 1 d . . . . .
H23 H 0.229912 0.116376 0.335237 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4791(5) 0.15213(18) 0.28636(12) 0.0528(7) Uani 1 1 d . . . . .
H24 H 0.419874 0.128789 0.254254 0.063 Uiso 1 1 calc R U . . .
C25 C 0.157(3) 0.4196(9) 0.4136(8) 0.161(5) Uani 0.692(9) 1 d D U P A 1
H25A H 0.168031 0.377762 0.386501 0.242 Uiso 0.692(9) 1 calc R U P A 1
H25B H 0.131434 0.470760 0.395736 0.242 Uiso 0.692(9) 1 calc R U P A 1
H25C H 0.032697 0.407925 0.436790 0.242 Uiso 0.692(9) 1 calc R U P A 1
C26 C 0.3822(17) 0.4234(6) 0.4496(4) 0.157(3) Uani 0.692(9) 1 d D U P A 1
H26A H 0.390433 0.377335 0.474264 0.188 Uiso 0.692(9) 1 calc R U P A 1
H26B H 0.510680 0.421041 0.425955 0.188 Uiso 0.692(9) 1 calc R U P A 1
C27 C 0.3897(19) 0.4977(6) 0.4810(5) 0.152(3) Uani 0.692(9) 1 d D U P A 1
H27A H 0.257921 0.500791 0.503433 0.183 Uiso 0.692(9) 1 calc R U P A 1
H27B H 0.385820 0.543591 0.456065 0.183 Uiso 0.692(9) 1 calc R U P A 1
C25A C 0.200(7) 0.3941(17) 0.4173(18) 0.145(6) Uani 0.308(9) 1 d D U P A 2
H25D H 0.184928 0.399641 0.378159 0.218 Uiso 0.308(9) 1 calc R U P A 2
H25E H 0.056360 0.379501 0.431684 0.218 Uiso 0.308(9) 1 calc R U P A 2
H25F H 0.308396 0.352611 0.426326 0.218 Uiso 0.308(9) 1 calc R U P A 2
C26A C 0.281(4) 0.4767(12) 0.4433(9) 0.155(4) Uani 0.308(9) 1 d D U P A 2
H26C H 0.343114 0.510378 0.414900 0.186 Uiso 0.308(9) 1 calc R U P A 2
H26D H 0.152110 0.504863 0.457805 0.186 Uiso 0.308(9) 1 calc R U P A 2
C27A C 0.449(5) 0.4649(14) 0.4867(11) 0.157(4) Uani 0.308(9) 1 d D U P A 2
H27C H 0.569692 0.432849 0.471820 0.188 Uiso 0.308(9) 1 calc R U P A 2
H27D H 0.380852 0.432480 0.514891 0.188 Uiso 0.308(9) 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
Br1 C22 1.897(3) . ?
S1 O1 1.434(2) . ?
S1 O2 1.434(2) . ?
S1 C12 1.760(3) . ?
S1 C19 1.764(3) . ?
S2 C1 1.786(3) . ?
S2 C8 1.751(3) . ?
C1 C2 1.479(4) . ?
C1 C12 1.349(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.409(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.417(4) . ?
C7 C8 1.404(4) . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.491(4) . ?
C13 C14 1.381(4) . ?
C13 C18 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C24 1.375(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 C23 1.372(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.575(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.445(10) . ?
C27 C27 1.579(18) 3_666 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C25A C26A 1.571(14) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.441(12) . ?
C27A C27A 1.45(4) 3_666 ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?

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
O1 S1 O2 119.18(13) . . ?
O1 S1 C12 108.61(13) . . ?
O1 S1 C19 107.98(13) . . ?
O2 S1 C12 109.26(13) . . ?
O2 S1 C19 108.26(13) . . ?
C12 S1 C19 102.23(12) . . ?
C8 S2 C1 92.34(13) . . ?
C2 C1 S2 108.88(19) . . ?
C12 C1 S2 124.9(2) . . ?
C12 C1 C2 126.1(2) . . ?
C3 C2 C1 129.6(3) . . ?
C3 C2 C7 118.6(3) . . ?
C7 C2 C1 111.8(2) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C11 125.9(3) . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 C11 117.5(3) . . ?
C6 C7 C2 123.6(3) . . ?
C6 C7 C8 121.5(3) . . ?
C8 C7 C2 114.9(2) . . ?
C7 C8 S2 111.4(2) . . ?
C9 C8 S2 128.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(3) . . ?
C11 C10 H10 118.5 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C1 C12 S1 122.4(2) . . ?
C1 C12 C13 125.0(2) . . ?
C13 C12 S1 111.99(19) . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 C18 118.7(3) . . ?
C18 C13 C12 119.3(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 S1 120.4(2) . . ?
C24 C19 S1 118.9(2) . . ?
C24 C19 C20 120.6(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 Br1 119.8(2) . . ?
C23 C22 Br1 118.6(2) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.8(9) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 C27 111.2(10) . 3_666 ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C27 C27 H27A 109.4 3_666 . ?
C27 C27 H27B 109.4 3_666 . ?
H27A C27 H27B 108.0 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C26A C25A H25D 109.5 . . ?
C26A C25A H25E 109.5 . . ?
C26A C25A H25F 109.5 . . ?
C25A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?
C27A C26A C25A 111.9(13) . . ?
C27A C26A H26C 109.2 . . ?
C27A C26A H26D 109.2 . . ?
C26A C27A C27A 119(2) . 3_666 ?
C26A C27A H27C 107.5 . . ?
C26A C27A H27D 107.5 . . ?
C27A C27A H27C 107.5 3_666 . ?
C27A C27A H27D 107.5 3_666 . ?
H27C C27A H27D 107.0 . . ?

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
Br1 C22 C23 C24 179.4(2) . . . . ?
S1 C12 C13 C14 75.2(3) . . . . ?
S1 C12 C13 C18 -100.9(3) . . . . ?
S1 C19 C20 C21 175.8(2) . . . . ?
S1 C19 C24 C23 -175.9(2) . . . . ?
S2 C1 C2 C3 -172.0(2) . . . . ?
S2 C1 C2 C7 7.8(2) . . . . ?
S2 C1 C12 S1 4.0(3) . . . . ?
S2 C1 C12 C13 -166.02(19) . . . . ?
S2 C8 C9 C10 -179.3(2) . . . . ?
O1 S1 C12 C1 143.0(2) . . . . ?
O1 S1 C12 C13 -45.8(2) . . . . ?
O1 S1 C19 C20 20.0(3) . . . . ?
O1 S1 C19 C24 -163.7(2) . . . . ?
O2 S1 C12 C1 11.5(3) . . . . ?
O2 S1 C12 C13 -177.30(17) . . . . ?
O2 S1 C19 C20 150.3(2) . . . . ?
O2 S1 C19 C24 -33.4(3) . . . . ?
C1 S2 C8 C7 6.0(2) . . . . ?
C1 S2 C8 C9 -174.4(3) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C1 C2 C7 C6 176.3(2) . . . . ?
C1 C2 C7 C8 -3.6(3) . . . . ?
C1 C12 C13 C14 -113.8(3) . . . . ?
C1 C12 C13 C18 70.0(4) . . . . ?
C2 C1 C12 S1 179.89(18) . . . . ?
C2 C1 C12 C13 9.8(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C7 C8 S2 -2.5(3) . . . . ?
C2 C7 C8 C9 177.9(2) . . . . ?
C3 C2 C7 C6 -3.9(4) . . . . ?
C3 C2 C7 C8 176.2(2) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C4 C5 C6 C11 -179.7(3) . . . . ?
C5 C6 C7 C2 2.4(4) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
C5 C6 C11 C10 179.0(3) . . . . ?
C6 C7 C8 S2 177.7(2) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C7 C2 C3 C4 2.5(4) . . . . ?
C7 C6 C11 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 S2 C1 C2 -7.76(18) . . . . ?
C8 S2 C1 C12 168.7(2) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C6 -0.5(5) . . . . ?
C11 C6 C7 C2 -177.5(2) . . . . ?
C11 C6 C7 C8 2.4(4) . . . . ?
C12 S1 C19 C20 -94.4(2) . . . . ?
C12 S1 C19 C24 81.8(2) . . . . ?
C12 C1 C2 C3 11.6(4) . . . . ?
C12 C1 C2 C7 -168.6(2) . . . . ?
C12 C13 C14 C15 -175.9(3) . . . . ?
C12 C13 C18 C17 176.2(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C19 S1 C12 C1 -103.1(2) . . . . ?
C19 S1 C12 C13 68.2(2) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C21 C22 Br1 -179.4(2) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C25 C26 C27 C27 178.1(14) . . . 3_666 ?
C25A C26A C27A C27A 177(4) . . . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
