# 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_cjh-525-zy-nt_0617_auto
_database_code_depnum_ccdc_archive 'CCDC 2465288'
loop_
_audit_author_name
_audit_author_address
'Zi You'
;Nantong University
China
;
_audit_update_record             
;
2025-06-18 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Br2 N O S'
_chemical_formula_sum            'C26 H19 Br2 N O S'
_chemical_formula_weight         553.30
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.23180(10)
_cell_length_b                   10.86210(10)
_cell_length_c                   13.1254(2)
_cell_angle_alpha                78.4350(10)
_cell_angle_beta                 79.2600(10)
_cell_angle_gamma                79.2680(10)
_cell_volume                     1116.05(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.3060
_cell_measurement_theta_min      4.1920
_shelx_estimated_absorpt_T_max   0.552
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    5.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11932
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.400
_diffrn_reflns_theta_min         4.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 115.00   0.50    0.05    --  104.39-125.00  30.00  146
  2  ω     75.00 117.00   0.50    0.05    --  104.39-125.00 -30.00   84
  3  ω     36.00 111.00   0.50    0.05    --  104.39-125.00-150.00  150
  4  ω     83.00 108.00   0.50    0.05    --  104.39 -94.00-150.00   50
  5  ω     54.00 108.00   0.50    0.05    --  104.39 -94.00-180.00  108
  6  ω     32.00  75.00   0.50    0.05    --  104.39 -94.00-150.00   86
  7  ω    -19.00  64.00   0.50    0.05    --   46.55 -91.00   7.00  166
  8  ω     48.00  87.00   0.50    0.05    --  104.39 -91.00   7.00   78
  9  ω    100.00 125.00   0.50    0.05    --  104.39 -91.00   7.00   50
 10  ω     81.00 106.00   0.50    0.05    --  104.39 -77.00 -90.00   50
 11  ω     32.00  61.00   0.50    0.05    --  104.39 -61.00 -90.00   58
 12  ω     44.00  73.00   0.50    0.05    --  104.39 -61.00  60.00   58
 13  ω     79.00 165.00   0.50    0.05    --  104.39 125.00-120.00  172
 14  ω     82.00 141.00   0.50    0.05    --  104.39  91.00 121.00  118
 15  ω     76.00 102.00   0.50    0.05    --  104.39 125.00 150.00   52
 16  ω    119.00 144.00   0.50    0.05    --  104.39 125.00 150.00   50
 17  ω    -24.00  20.00   0.50    0.05    --  -46.55  19.00  30.00   88
 18  ω    -38.00  25.00   0.50    0.05    --  -46.55  37.00-150.00  126
 19  ω    -66.00 -32.00   0.50    0.05    -- -102.00  61.00 -30.00   68
 20  ω    -38.00  21.00   0.50    0.05    --  -46.55  37.00  90.00  118
 21  ω    -25.00  29.00   0.50    0.05    --  -46.55  19.00 150.00  108
 22  ω     -6.00  24.00   0.50    0.05    --  -46.55  91.00 121.00   60
 23  ω    -72.00 -46.00   0.50    0.05    --  -46.55  91.00 121.00   52
 24  ω   -110.00 -37.00   0.50    0.05    -- -102.00 125.00  30.00  146
 25  ω   -104.00 -79.00   0.50    0.05    -- -102.00  91.00 121.00   50
 26  ω   -163.00 -91.00   0.50    0.05    -- -102.00 -45.00  30.00  144
 27  ω   -173.00-143.00   0.50    0.05    -- -102.00 -45.00  60.00   60
 28  ω   -142.00-117.00   0.50    0.05    -- -102.00 -45.00  60.00   50
 29  ω   -146.00 -95.00   0.50    0.05    -- -102.00 -45.00-120.00  102
 30  ω   -106.00 -80.00   0.50    0.05    --  -46.55-125.00   0.00   52
 31  ω   -113.00 -74.00   0.50    0.05    --  -46.55-125.00 150.00   78
 32  ω   -156.00 -81.00   0.50    0.05    -- -102.00-125.00 150.00  150
 33  ω   -175.00 -81.00   0.50    0.05    -- -102.00 -94.00 120.00  188
 34  ω   -155.00 -78.00   0.50    0.05    -- -102.00 -91.00   7.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133384000
_diffrn_orient_matrix_UB_12      0.1401558000
_diffrn_orient_matrix_UB_13      -0.0473360000
_diffrn_orient_matrix_UB_21      -0.0594901000
_diffrn_orient_matrix_UB_22      -0.0164514000
_diffrn_orient_matrix_UB_23      -0.1003336000
_diffrn_orient_matrix_UB_31      -0.1829120000
_diffrn_orient_matrix_UB_32      0.0394592000
_diffrn_orient_matrix_UB_33      0.0489691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             4427
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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         0.451
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.098
_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)+(0.0433P)²+1.2034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0819
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.08277(3) 0.79928(2) 0.74352(2) 0.03041(9) Uani 1 1 d . . . . .
Br2 Br 0.10908(4) 0.12638(2) 0.64341(2) 0.03523(10) Uani 1 1 d . . . . .
S1 S 0.32961(6) 0.53183(5) 0.68807(4) 0.01649(11) Uani 1 1 d . . . . .
O1 O 0.4454(2) 0.50530(15) 0.86594(13) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.4421(2) 0.39670(17) 0.73237(14) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.1301(2) 0.52634(19) 0.77309(15) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.1794(3) 0.5671(2) 0.40826(17) 0.0259(5) Uani 1 1 d . . . . .
H2 H 0.135074 0.634291 0.357781 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3737(4) -0.0372(3) 0.3926(2) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.400645 -0.121001 0.376944 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3096(3) 0.3687(2) 0.55486(16) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.354734 0.301694 0.605164 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3929(3) 0.1857(3) 0.34391(18) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.431637 0.253834 0.293368 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0285(3) 0.6348(2) 0.80150(16) 0.0182(4) Uani 1 1 d . . . . .
C7 C -0.0616(3) 0.3978(2) 0.88615(18) 0.0230(4) Uani 1 1 d . . . . .
H7 H -0.092947 0.316645 0.915009 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2816(2) 0.4934(2) 0.57202(16) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.6487(3) 0.1869(2) 0.8284(2) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.647835 0.195425 0.755076 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5732(2) 0.2875(2) 0.88079(17) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.4280(4) 0.0635(3) 0.3201(2) 0.0373(6) Uani 1 1 d . . . . .
H11 H 0.489627 0.049135 0.253650 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5787(3) 0.2745(2) 0.98795(17) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.530288 0.343072 1.024368 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4840(2) 0.4076(2) 0.82535(16) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.0842(3) 0.4077(2) 0.81505(17) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.152944 0.333315 0.794969 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2449(3) 0.1069(2) 0.51083(18) 0.0271(5) Uani 1 1 d . . . . .
C16 C -0.1178(3) 0.6254(2) 0.87289(17) 0.0218(4) Uani 1 1 d . . . . .
H16 H -0.187033 0.699928 0.892484 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6548(3) 0.1616(2) 1.04131(18) 0.0273(5) Uani 1 1 d . . . . .
H17 H 0.658136 0.153976 1.114298 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3015(3) 0.2104(2) 0.44087(17) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.7266(3) 0.0589(2) 0.9905(2) 0.0291(5) Uani 1 1 d . . . . .
C20 C 0.2159(3) 0.5941(2) 0.50003(17) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.196416 0.678912 0.513186 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7251(3) 0.0743(3) 0.8824(2) 0.0341(6) Uani 1 1 d . . . . .
H21 H 0.777133 0.006964 0.845466 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2708(3) 0.3426(2) 0.46306(16) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.2798(4) -0.0154(3) 0.4883(2) 0.0357(6) Uani 1 1 d . . . . .
H23 H 0.239698 -0.083752 0.537956 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2071(3) 0.4434(2) 0.38976(16) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.182559 0.426829 0.326363 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8019(4) -0.0656(3) 1.0501(3) 0.0446(7) Uani 1 1 d . . . . .
H25A H 0.855249 -0.049274 1.105836 0.067 Uiso 1 1 calc R U . . .
H25B H 0.885844 -0.111189 1.001702 0.067 Uiso 1 1 calc R U . . .
H25C H 0.713781 -0.117402 1.081450 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1622(3) 0.5068(2) 0.91533(17) 0.0228(4) Uani 1 1 d . . . . .
H26 H -0.261894 0.499887 0.964602 0.027 Uiso 1 1 calc R U . . .


_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 C6 1.896(2) . ?
Br2 C15 1.912(2) . ?
S1 N1 1.6438(18) . ?
S1 C1 1.809(2) . ?
S1 C8 1.787(2) . ?
O1 C13 1.244(3) . ?
N1 C13 1.361(3) . ?
C1 C6 1.385(3) . ?
C1 C14 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C20 1.391(3) . ?
C2 C24 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C11 1.381(4) . ?
C3 C23 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C8 1.387(3) . ?
C4 C22 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C11 1.390(4) . ?
C5 C18 1.401(3) . ?
C6 C16 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C14 1.383(3) . ?
C7 C26 1.390(3) . ?
C8 C20 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C21 1.387(4) . ?
C10 C12 1.394(3) . ?
C10 C13 1.495(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C17 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.394(3) . ?
C15 C23 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C26 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C19 1.394(4) . ?
C18 C22 1.489(3) . ?
C19 C21 1.397(4) . ?
C19 C25 1.507(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?

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
N1 S1 C1 102.95(9) . . ?
N1 S1 C8 99.97(9) . . ?
C8 S1 C1 100.41(9) . . ?
C13 N1 S1 107.80(14) . . ?
C6 C1 S1 122.29(16) . . ?
C6 C1 C14 119.87(19) . . ?
C14 C1 S1 117.73(15) . . ?
C20 C2 H2 119.6 . . ?
C24 C2 H2 119.6 . . ?
C24 C2 C20 120.7(2) . . ?
C11 C3 H3 120.2 . . ?
C11 C3 C23 119.7(2) . . ?
C23 C3 H3 120.2 . . ?
C8 C4 H4 120.3 . . ?
C8 C4 C22 119.46(19) . . ?
C22 C4 H4 120.3 . . ?
C11 C5 H5 119.3 . . ?
C11 C5 C18 121.4(2) . . ?
C18 C5 H5 119.3 . . ?
C1 C6 Br1 121.46(16) . . ?
C1 C6 C16 120.38(19) . . ?
C16 C6 Br1 118.15(16) . . ?
C14 C7 H7 120.0 . . ?
C14 C7 C26 120.0(2) . . ?
C26 C7 H7 120.0 . . ?
C4 C8 S1 121.19(16) . . ?
C4 C8 C20 121.91(19) . . ?
C20 C8 S1 116.91(16) . . ?
C10 C9 H9 119.7 . . ?
C21 C9 H9 119.7 . . ?
C21 C9 C10 120.6(2) . . ?
C9 C10 C12 119.0(2) . . ?
C9 C10 C13 121.65(19) . . ?
C12 C10 C13 119.30(19) . . ?
C3 C11 C5 120.3(2) . . ?
C3 C11 H11 119.8 . . ?
C5 C11 H11 119.8 . . ?
C10 C12 H12 120.0 . . ?
C17 C12 C10 119.9(2) . . ?
C17 C12 H12 120.0 . . ?
O1 C13 N1 124.6(2) . . ?
O1 C13 C10 121.18(18) . . ?
N1 C13 C10 114.11(17) . . ?
C1 C14 H14 120.0 . . ?
C7 C14 C1 120.0(2) . . ?
C7 C14 H14 120.0 . . ?
C18 C15 Br2 121.70(17) . . ?
C23 C15 Br2 115.74(19) . . ?
C23 C15 C18 122.5(2) . . ?
C6 C16 H16 120.2 . . ?
C26 C16 C6 119.5(2) . . ?
C26 C16 H16 120.2 . . ?
C12 C17 H17 119.2 . . ?
C12 C17 C19 121.6(2) . . ?
C19 C17 H17 119.2 . . ?
C5 C18 C22 119.1(2) . . ?
C15 C18 C5 116.6(2) . . ?
C15 C18 C22 124.3(2) . . ?
C17 C19 C21 118.0(2) . . ?
C17 C19 C25 121.3(2) . . ?
C21 C19 C25 120.7(2) . . ?
C2 C20 C8 118.1(2) . . ?
C2 C20 H20 120.9 . . ?
C8 C20 H20 120.9 . . ?
C9 C21 C19 120.8(2) . . ?
C9 C21 H21 119.6 . . ?
C19 C21 H21 119.6 . . ?
C4 C22 C18 121.12(19) . . ?
C4 C22 C24 118.9(2) . . ?
C24 C22 C18 119.92(19) . . ?
C3 C23 C15 119.4(2) . . ?
C3 C23 H23 120.3 . . ?
C15 C23 H23 120.3 . . ?
C2 C24 C22 120.9(2) . . ?
C2 C24 H24 119.6 . . ?
C22 C24 H24 119.6 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C26 H26 119.9 . . ?
C16 C26 C7 120.3(2) . . ?
C16 C26 H26 119.9 . . ?

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 C6 C16 C26 178.98(16) . . . . ?
Br2 C15 C18 C5 -176.83(18) . . . . ?
Br2 C15 C18 C22 3.2(3) . . . . ?
Br2 C15 C23 C3 178.3(2) . . . . ?
S1 N1 C13 O1 -1.7(3) . . . . ?
S1 N1 C13 C10 174.48(14) . . . . ?
S1 C1 C6 Br1 5.4(2) . . . . ?
S1 C1 C6 C16 -175.34(16) . . . . ?
S1 C1 C14 C7 175.58(16) . . . . ?
S1 C8 C20 C2 179.13(16) . . . . ?
N1 S1 C1 C6 147.42(17) . . . . ?
N1 S1 C1 C14 -28.89(18) . . . . ?
N1 S1 C8 C4 12.96(19) . . . . ?
N1 S1 C8 C20 -166.77(16) . . . . ?
C1 S1 N1 C13 -74.08(15) . . . . ?
C1 S1 C8 C4 -92.33(18) . . . . ?
C1 S1 C8 C20 87.95(17) . . . . ?
C1 C6 C16 C26 -0.3(3) . . . . ?
C4 C8 C20 C2 -0.6(3) . . . . ?
C4 C22 C24 C2 -1.3(3) . . . . ?
C5 C18 C22 C4 -127.9(2) . . . . ?
C5 C18 C22 C24 50.0(3) . . . . ?
C6 C1 C14 C7 -0.8(3) . . . . ?
C6 C16 C26 C7 -0.4(3) . . . . ?
C8 S1 N1 C13 -177.30(14) . . . . ?
C8 S1 C1 C6 -109.70(18) . . . . ?
C8 S1 C1 C14 73.99(17) . . . . ?
C8 C4 C22 C18 179.02(19) . . . . ?
C8 C4 C22 C24 1.1(3) . . . . ?
C9 C10 C12 C17 -1.6(3) . . . . ?
C9 C10 C13 O1 -165.9(2) . . . . ?
C9 C10 C13 N1 17.8(3) . . . . ?
C10 C9 C21 C19 0.7(4) . . . . ?
C10 C12 C17 C19 -0.2(3) . . . . ?
C11 C3 C23 C15 -1.5(5) . . . . ?
C11 C5 C18 C15 -1.3(4) . . . . ?
C11 C5 C18 C22 178.6(2) . . . . ?
C12 C10 C13 O1 15.3(3) . . . . ?
C12 C10 C13 N1 -161.04(19) . . . . ?
C12 C17 C19 C21 2.2(4) . . . . ?
C12 C17 C19 C25 -177.1(2) . . . . ?
C13 C10 C12 C17 177.24(19) . . . . ?
C14 C1 C6 Br1 -178.33(15) . . . . ?
C14 C1 C6 C16 0.9(3) . . . . ?
C14 C7 C26 C16 0.5(3) . . . . ?
C15 C18 C22 C4 52.1(3) . . . . ?
C15 C18 C22 C24 -130.0(2) . . . . ?
C17 C19 C21 C9 -2.5(4) . . . . ?
C18 C5 C11 C3 -0.4(4) . . . . ?
C18 C15 C23 C3 -0.3(4) . . . . ?
C18 C22 C24 C2 -179.3(2) . . . . ?
C20 C2 C24 C22 0.6(3) . . . . ?
C21 C9 C10 C12 1.4(4) . . . . ?
C21 C9 C10 C13 -177.4(2) . . . . ?
C22 C4 C8 S1 -179.83(15) . . . . ?
C22 C4 C8 C20 -0.1(3) . . . . ?
C23 C3 C11 C5 1.8(5) . . . . ?
C23 C15 C18 C5 1.7(4) . . . . ?
C23 C15 C18 C22 -178.3(2) . . . . ?
C24 C2 C20 C8 0.3(3) . . . . ?
C25 C19 C21 C9 176.9(3) . . . . ?
C26 C7 C14 C1 0.1(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.788
