# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2418379'
loop_
_audit_author_name
_audit_author_address
'Chen Min'
;Chemical Engineering and Life Science from Wuhan University of Technology 
China
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        yy-1
_chemical_formula_moiety         'C32 H26 Br N O5 S'
_chemical_formula_sum            'C32 H26 Br N O5 S'
_chemical_formula_weight         616.51
_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 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.3191(6)
_cell_length_b                   21.290(2)
_cell_length_c                   21.290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2864.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.28
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_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    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       'slow evaporation in DCM'
_exptl_crystal_recrystallization_method 'by slow evaporation in DCM'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            161499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         65.585
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6888
_reflns_number_total             7491
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2816 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(7)
_refine_ls_extinction_coef       0.00163(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0734
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 0.77321(5) 0.42230(2) 0.54696(2) 0.03003(10) Uani 1 1 d . . . . .
S1 S 0.45778(10) 0.48038(3) 0.18663(3) 0.01548(13) Uani 1 1 d . . . . .
O1 O 0.1351(3) 0.52235(10) 0.44131(8) 0.0256(4) Uani 1 1 d . . . . .
O2 O 0.3404(3) 0.34018(9) 0.23738(8) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.3746(3) 0.53002(9) 0.14750(8) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.6810(3) 0.47048(9) 0.18946(9) 0.0216(4) Uani 1 1 d . . . . .
O5 O 0.5954(4) 0.16468(10) 0.35427(10) 0.0300(5) Uani 1 1 d . . . . .
H5 H 0.5903 0.1253 0.3548 0.045 Uiso 1 1 calc GR . . . .
N1 N 0.3523(3) 0.41489(11) 0.15847(9) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.2598(6) 0.50389(14) 0.49455(12) 0.0281(6) Uani 1 1 d . . . . .
H1A H 0.2907 0.4589 0.4920 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.1811 0.5126 0.5332 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.3927 0.5276 0.4948 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.2200(5) 0.51133(12) 0.38397(11) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.4197(5) 0.48582(13) 0.37404(12) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.5071 0.4752 0.4088 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4908(4) 0.47588(13) 0.31309(12) 0.0203(5) Uani 1 1 d . . . . .
H4 H 0.6256 0.4575 0.3059 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3638(4) 0.49296(12) 0.26278(12) 0.0165(5) Uani 1 1 d . . . . .
C6 C 0.4332(4) 0.35657(12) 0.18070(11) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.3366(4) 0.27529(12) 0.25133(12) 0.0187(5) Uani 1 1 d . . . . .
C8 C 0.4669(5) 0.25255(12) 0.29849(12) 0.0178(5) Uani 1 1 d . . . . .
C9 C 0.6063(4) 0.29498(12) 0.33626(12) 0.0170(5) Uani 1 1 d . . . . .
C10 C 0.5463(4) 0.30972(12) 0.39937(12) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.6793(4) 0.35057(12) 0.43498(12) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.6139(5) 0.36441(13) 0.49771(13) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.4360(5) 0.33915(14) 0.52372(13) 0.0230(6) Uani 1 1 d . . . . .
H13 H 0.3993 0.3485 0.5660 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0903(5) 0.52739(14) 0.33300(13) 0.0231(6) Uani 1 1 d . . . . .
H14 H -0.0471 0.5441 0.3401 0.028 Uiso 1 1 calc R . . . .
C15 C 0.1629(4) 0.51893(13) 0.27243(12) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.0773 0.5306 0.2376 0.025 Uiso 1 1 calc R . . . .
C16 C 0.1213(4) 0.41515(14) 0.14735(13) 0.0216(5) Uani 1 1 d . . . . .
H16A H 0.0858 0.3835 0.1157 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.0776 0.4567 0.1324 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.0473 0.4054 0.1866 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.5752(4) 0.31988(13) 0.15161(12) 0.0201(5) Uani 1 1 d . . . . .
H17 H 0.6101 0.2824 0.1735 0.024 Uiso 1 1 calc R . . . .
C18 C 0.6850(4) 0.32811(13) 0.09177(12) 0.0202(5) Uani 1 1 d . . . . .
C19 C 0.6522(5) 0.37679(15) 0.04922(14) 0.0278(6) Uani 1 1 d . . . . .
H19 H 0.5507 0.4084 0.0584 0.033 Uiso 1 1 calc R . . . .
C20 C 0.7661(6) 0.37968(15) -0.00630(14) 0.0326(7) Uani 1 1 d . . . . .
H20 H 0.7408 0.4130 -0.0351 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9165(5) 0.33438(17) -0.02023(15) 0.0330(7) Uani 1 1 d . . . . .
H21 H 0.9954 0.3369 -0.0581 0.040 Uiso 1 1 calc R . . . .
C22 C 0.9517(5) 0.28516(16) 0.02146(14) 0.0303(7) Uani 1 1 d . . . . .
H22 H 1.0544 0.2539 0.0122 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8359(4) 0.28202(14) 0.07658(13) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.8589 0.2480 0.1047 0.028 Uiso 1 1 calc R . . . .
C24 C 0.1977(5) 0.23720(14) 0.21812(13) 0.0255(6) Uani 1 1 d . . . . .
H24 H 0.1107 0.2543 0.1860 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1878(5) 0.17349(14) 0.23264(15) 0.0304(7) Uani 1 1 d . . . . .
H25 H 0.0902 0.1472 0.2111 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3192(5) 0.14797(14) 0.27830(14) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.3134 0.1044 0.2876 0.033 Uiso 1 1 calc R . . . .
C27 C 0.4591(5) 0.18686(13) 0.31022(13) 0.0218(5) Uani 1 1 d . . . . .
C28 C 0.3591(5) 0.28525(13) 0.42664(13) 0.0201(5) Uani 1 1 d . . . . .
H28 H 0.2690 0.2590 0.4024 0.024 Uiso 1 1 calc R . . . .
C29 C 0.3068(5) 0.29897(13) 0.48751(13) 0.0222(6) Uani 1 1 d . . . . .
H29 H 0.1827 0.2813 0.5055 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8666(4) 0.37527(14) 0.40779(13) 0.0216(6) Uani 1 1 d . . . . .
H30 H 0.9552 0.4025 0.4315 0.026 Uiso 1 1 calc R . . . .
C31 C 0.9195(4) 0.35989(13) 0.34748(13) 0.0219(6) Uani 1 1 d . . . . .
H31 H 1.0455 0.3763 0.3295 0.026 Uiso 1 1 calc R . . . .
C32 C 0.7882(4) 0.31979(13) 0.31164(12) 0.0209(5) Uani 1 1 d . . . . .
H32 H 0.8269 0.3099 0.2697 0.025 Uiso 1 1 calc R . . . .


_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 C12 1.906(3) . ?
S1 O3 1.4449(19) . ?
S1 O4 1.4277(19) . ?
S1 N1 1.658(2) . ?
S1 C5 1.747(3) . ?
O1 C1 1.435(3) . ?
O1 C2 1.354(3) . ?
O2 C6 1.386(3) . ?
O2 C7 1.413(3) . ?
O5 H5 0.8400 . ?
O5 C27 1.358(3) . ?
N1 C6 1.424(3) . ?
N1 C16 1.479(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.390(4) . ?
C2 C14 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C15 1.400(4) . ?
C6 C17 1.341(4) . ?
C7 C8 1.386(4) . ?
C7 C24 1.389(4) . ?
C8 C9 1.497(4) . ?
C8 C27 1.421(4) . ?
C9 C10 1.431(4) . ?
C9 C32 1.369(4) . ?
C10 C11 1.427(4) . ?
C10 C28 1.417(4) . ?
C11 C12 1.429(4) . ?
C11 C30 1.419(4) . ?
C12 C13 1.364(4) . ?
C13 H13 0.9500 . ?
C13 C29 1.412(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.461(4) . ?
C18 C19 1.392(4) . ?
C18 C23 1.406(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.367(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.414(4) . ?
C32 H32 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
O3 S1 N1 105.10(11) . . ?
O3 S1 C5 107.41(12) . . ?
O4 S1 O3 119.44(12) . . ?
O4 S1 N1 106.78(11) . . ?
O4 S1 C5 108.63(12) . . ?
N1 S1 C5 109.14(12) . . ?
C2 O1 C1 116.6(2) . . ?
C6 O2 C7 115.9(2) . . ?
C27 O5 H5 109.5 . . ?
C6 N1 S1 117.95(17) . . ?
C6 N1 C16 114.3(2) . . ?
C16 N1 S1 116.9(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.4(2) . . ?
O1 C2 C14 115.1(2) . . ?
C3 C2 C14 120.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 S1 118.7(2) . . ?
C4 C5 C15 121.0(2) . . ?
C15 C5 S1 120.3(2) . . ?
O2 C6 N1 110.9(2) . . ?
C17 C6 O2 122.6(2) . . ?
C17 C6 N1 126.5(2) . . ?
C8 C7 O2 118.9(2) . . ?
C8 C7 C24 122.7(2) . . ?
C24 C7 O2 118.3(2) . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 C27 116.8(2) . . ?
C27 C8 C9 121.3(2) . . ?
C10 C9 C8 118.7(2) . . ?
C32 C9 C8 121.4(2) . . ?
C32 C9 C10 119.8(2) . . ?
C11 C10 C9 118.4(2) . . ?
C28 C10 C9 121.7(2) . . ?
C28 C10 C11 119.9(2) . . ?
C10 C11 C12 116.9(2) . . ?
C30 C11 C10 120.0(2) . . ?
C30 C11 C12 123.1(2) . . ?
C11 C12 Br1 119.7(2) . . ?
C13 C12 Br1 117.8(2) . . ?
C13 C12 C11 122.5(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C29 119.6(3) . . ?
C29 C13 H13 120.2 . . ?
C2 C14 H14 120.1 . . ?
C15 C14 C2 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C5 C15 H15 120.3 . . ?
C14 C15 C5 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17 114.7 . . ?
C6 C17 C18 130.6(3) . . ?
C18 C17 H17 114.7 . . ?
C19 C18 C17 125.9(3) . . ?
C19 C18 C23 118.1(3) . . ?
C23 C18 C17 116.0(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C7 C24 H24 120.5 . . ?
C7 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
O5 C27 C8 116.2(2) . . ?
O5 C27 C26 122.3(3) . . ?
C26 C27 C8 121.5(3) . . ?
C10 C28 H28 119.6 . . ?
C29 C28 C10 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C13 C29 H29 119.8 . . ?
C28 C29 C13 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C11 C30 H30 120.0 . . ?
C31 C30 C11 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C9 C32 C31 121.3(2) . . ?
C9 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?

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 C12 C13 C29 176.3(2) . . . . ?
S1 N1 C6 O2 83.0(2) . . . . ?
S1 N1 C6 C17 -98.8(3) . . . . ?
S1 C5 C15 C14 178.8(2) . . . . ?
O1 C2 C3 C4 179.4(3) . . . . ?
O1 C2 C14 C15 179.0(3) . . . . ?
O2 C6 C17 C18 178.3(3) . . . . ?
O2 C7 C8 C9 1.9(4) . . . . ?
O2 C7 C8 C27 -179.3(2) . . . . ?
O2 C7 C24 C25 -178.1(3) . . . . ?
O3 S1 N1 C6 169.36(18) . . . . ?
O3 S1 N1 C16 -48.4(2) . . . . ?
O3 S1 C5 C4 -147.2(2) . . . . ?
O3 S1 C5 C15 33.7(3) . . . . ?
O4 S1 N1 C6 41.5(2) . . . . ?
O4 S1 N1 C16 -176.23(19) . . . . ?
O4 S1 C5 C4 -16.7(3) . . . . ?
O4 S1 C5 C15 164.2(2) . . . . ?
N1 S1 C5 C4 99.3(2) . . . . ?
N1 S1 C5 C15 -79.7(2) . . . . ?
N1 C6 C17 C18 0.3(5) . . . . ?
C1 O1 C2 C3 -2.4(4) . . . . ?
C1 O1 C2 C14 177.3(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C14 C15 C5 1.5(4) . . . . ?
C3 C2 C14 C15 -1.2(4) . . . . ?
C3 C4 C5 S1 179.6(2) . . . . ?
C3 C4 C5 C15 -1.3(4) . . . . ?
C4 C5 C15 C14 -0.2(4) . . . . ?
C5 S1 N1 C6 -75.7(2) . . . . ?
C5 S1 N1 C16 66.5(2) . . . . ?
C6 O2 C7 C8 109.0(3) . . . . ?
C6 O2 C7 C24 -72.7(3) . . . . ?
C6 C17 C18 C19 -4.2(5) . . . . ?
C6 C17 C18 C23 176.1(3) . . . . ?
C7 O2 C6 N1 154.8(2) . . . . ?
C7 O2 C6 C17 -23.5(4) . . . . ?
C7 C8 C9 C10 105.0(3) . . . . ?
C7 C8 C9 C32 -74.9(4) . . . . ?
C7 C8 C27 O5 176.7(3) . . . . ?
C7 C8 C27 C26 -3.4(4) . . . . ?
C7 C24 C25 C26 -1.9(5) . . . . ?
C8 C7 C24 C25 0.1(5) . . . . ?
C8 C9 C10 C11 -179.6(2) . . . . ?
C8 C9 C10 C28 0.0(4) . . . . ?
C8 C9 C32 C31 180.0(3) . . . . ?
C9 C8 C27 O5 -4.5(4) . . . . ?
C9 C8 C27 C26 175.4(3) . . . . ?
C9 C10 C11 C12 179.8(2) . . . . ?
C9 C10 C11 C30 -0.3(4) . . . . ?
C9 C10 C28 C29 178.7(2) . . . . ?
C10 C9 C32 C31 0.2(4) . . . . ?
C10 C11 C12 Br1 -176.42(19) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C10 C11 C30 C31 0.0(4) . . . . ?
C10 C28 C29 C13 1.6(4) . . . . ?
C11 C10 C28 C29 -1.8(4) . . . . ?
C11 C12 C13 C29 -1.7(4) . . . . ?
C11 C30 C31 C32 0.4(4) . . . . ?
C12 C11 C30 C31 179.9(3) . . . . ?
C12 C13 C29 C28 0.1(4) . . . . ?
C14 C2 C3 C4 -0.3(4) . . . . ?
C16 N1 C6 O2 -60.2(3) . . . . ?
C16 N1 C6 C17 118.0(3) . . . . ?
C17 C18 C19 C20 -179.9(3) . . . . ?
C17 C18 C23 C22 -179.3(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C24 C7 C8 C9 -176.4(3) . . . . ?
C24 C7 C8 C27 2.5(4) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 O5 -178.4(3) . . . . ?
C25 C26 C27 C8 1.8(5) . . . . ?
C27 C8 C9 C10 -73.8(3) . . . . ?
C27 C8 C9 C32 106.3(3) . . . . ?
C28 C10 C11 C12 0.2(4) . . . . ?
C28 C10 C11 C30 -179.9(2) . . . . ?
C30 C11 C12 Br1 3.7(4) . . . . ?
C30 C11 C12 C13 -178.4(3) . . . . ?
C30 C31 C32 C9 -0.5(4) . . . . ?
C32 C9 C10 C11 0.3(4) . . . . ?
C32 C9 C10 C28 179.8(2) . . . . ?

_olex2_submission_original_sample_id T
_olex2_submission_special_instructions 'No special instructions were received'
