# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_19155-wxx-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2344449'
loop_
_audit_author_name
_audit_author_address
'Guohua Hou'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-04-06 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_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        ?
_chemical_formula_moiety         'C17 H17 Br O4 S'
_chemical_formula_sum            'C17 H17 Br O4 S'
_chemical_formula_weight         397.27
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S O Br'
_chemical_oxdiff_usercomment     'C H S O Br'
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'
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      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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.43490(10)
_cell_length_b                   12.9371(2)
_cell_length_c                   23.6678(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1664.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2630
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5846
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.416
_diffrn_reflns_theta_min         3.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -71.00   0.50    0.05    --  -46.93-125.00 -30.00   56
  2  ω   -154.00 -83.00   0.50    0.13    -- -102.00 -84.00 -48.00  142
  3  ω   -174.00-120.00   0.50    0.13    -- -102.00 -56.00  66.00  108
  4  ω    -51.00  22.00   0.50    0.05    --  -46.93  56.00-151.00  146
  5  ω    -58.00 -31.00   0.50    0.13    -- -102.00  56.00-151.00   54
  6  ω    -66.00 -41.00   0.50    0.13    -- -102.00  61.00 -90.00   50
  7  ω    -69.00 -39.00   0.50    0.13    -- -102.00  61.00  60.00   60
  8  ω    -23.00  29.00   0.50    0.05    --  -46.93  19.00 -30.00  104
  9  ω    -15.00  16.00   0.50    0.05    --   46.93 -19.00  60.00   62
 10  ω     34.00  66.00   0.50    0.13    --  104.75 -56.00  66.00   64
 11  ω     32.00  57.00   0.50    0.13    --  104.75 -61.00-120.00   50
 12  ω     51.00  99.00   0.50    0.13    --  104.75 -84.00-155.00   96
 13  ω    103.00 128.00   0.50    0.13    --  104.75 -84.00-155.00   50
;
_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      0.1409041000
_diffrn_orient_matrix_UB_12      0.0106317000
_diffrn_orient_matrix_UB_13      -0.0561897000
_diffrn_orient_matrix_UB_21      -0.1275427000
_diffrn_orient_matrix_UB_22      0.1043775000
_diffrn_orient_matrix_UB_23      -0.0109952000
_diffrn_orient_matrix_UB_31      0.2102201000
_diffrn_orient_matrix_UB_32      0.0563052000
_diffrn_orient_matrix_UB_33      0.0310022000
_diffrn_oxdiff_digest_frames     
;
015f6f9356928fe2b93d4be67de79c987c00056fb43
;
_diffrn_oxdiff_digest_hkl        
;
013daef4bf2381436ae2c020218a1b8441470a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_full    0.813
_reflns_Friedel_fraction_max     0.739
_reflns_number_gt                2829
_reflns_number_total             2989
_reflns_odcompleteness_completeness 99.83
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.058
_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)+(0.0438P)²+0.1568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0772
_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.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 0.22284(8) 0.33502(3) 0.20875(2) 0.02770(14) Uani 1 1 d . . . . .
C1 C 0.5603(7) 0.5133(3) 0.60267(15) 0.0172(7) Uani 1 1 d . . . . .
C2 C 0.3709(7) 0.4433(3) 0.59589(16) 0.0201(8) Uani 1 1 d . . . . .
H2 H 0.2390 0.4573 0.5707 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3770(7) 0.3515(3) 0.62669(16) 0.0228(8) Uani 1 1 d . . . . .
H3 H 0.2495 0.3019 0.6223 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5694(7) 0.3326(3) 0.66385(16) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.5726 0.2701 0.6849 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7571(8) 0.4042(3) 0.67045(15) 0.0258(8) Uani 1 1 d . . . . .
H5 H 0.8877 0.3906 0.6961 0.031 Uiso 1 1 calc R . . . .
C6 C 0.7546(7) 0.4954(3) 0.63976(14) 0.0215(7) Uani 1 1 d . . . . .
H6 H 0.8828 0.5447 0.6439 0.026 Uiso 1 1 calc R . . . .
C7 C 0.7200(7) 0.6207(3) 0.50300(14) 0.0187(7) Uani 1 1 d . . . . .
H7A H 0.7772 0.6901 0.4913 0.022 Uiso 1 1 calc R . . . .
H7B H 0.8676 0.5783 0.5110 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5797(7) 0.5717(3) 0.45388(16) 0.0183(7) Uani 1 1 d . . . . .
H8 H 0.4168 0.6068 0.4495 0.022 Uiso 1 1 calc R . . . .
C9 C 0.7311(8) 0.5849(3) 0.39863(15) 0.0240(8) Uani 1 1 d . . . . .
H9A H 0.7429 0.6593 0.3892 0.029 Uiso 1 1 calc R . . . .
H9B H 0.8999 0.5585 0.4047 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6143(7) 0.5279(3) 0.34997(16) 0.0212(8) Uani 1 1 d . . . . .
C11 C 0.4029(8) 0.5653(3) 0.32362(16) 0.0243(8) Uani 1 1 d . . . . .
H11 H 0.3375 0.6304 0.3345 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2870(8) 0.5083(3) 0.28152(15) 0.0241(8) Uani 1 1 d . . . . .
H12 H 0.1427 0.5342 0.2638 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3826(7) 0.4142(3) 0.26573(15) 0.0220(8) Uani 1 1 d . . . . .
C14 C 0.5947(7) 0.3756(3) 0.29014(17) 0.0253(8) Uani 1 1 d . . . . .
H14 H 0.6612 0.3113 0.2782 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7093(8) 0.4328(3) 0.33267(16) 0.0235(8) Uani 1 1 d . . . . .
H15 H 0.8540 0.4067 0.3501 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5396(7) 0.4567(3) 0.46322(15) 0.0179(7) Uani 1 1 d . . . . .
C17 C 0.2568(8) 0.3201(3) 0.45645(18) 0.0274(8) Uani 1 1 d . . . . .
H17A H 0.3627 0.2820 0.4302 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.0839 0.3072 0.4470 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.2893 0.2970 0.4952 0.041 Uiso 1 1 calc GR . . . .
O1 O 0.2916(5) 0.64958(19) 0.55137(11) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.6687(6) 0.7097(2) 0.60081(11) 0.0254(6) Uani 1 1 d . . . . .
O3 O 0.6983(5) 0.3972(2) 0.47783(11) 0.0249(6) Uani 1 1 d . . . . .
O4 O 0.3078(5) 0.42954(19) 0.45193(11) 0.0208(5) Uani 1 1 d . . . . .
S1 S 0.54543(17) 0.63330(6) 0.56655(4) 0.0185(2) Uani 1 1 d . . . . .


_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 C13 1.903(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.392(5) . ?
C1 S1 1.774(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(5) . ?
C7 S1 1.786(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.554(5) . ?
C8 C16 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(5) . ?
C10 C11 1.394(6) . ?
C10 C15 1.395(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 C14 1.383(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(6) . ?
C15 H15 0.9500 . ?
C16 O3 1.208(5) . ?
C16 O4 1.335(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 O4 1.447(4) . ?
O1 S1 1.441(3) . ?
O2 S1 1.443(3) . ?

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
C2 C1 C6 121.9(3) . . ?
C2 C1 S1 119.0(3) . . ?
C6 C1 S1 119.0(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.7 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 H6 120.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C8 C7 S1 114.4(3) . . ?
S1 C7 H7A 108.7 . . ?
S1 C7 H7B 108.7 . . ?
C7 C8 H8 109.4 . . ?
C7 C8 C9 109.3(3) . . ?
C9 C8 H8 109.4 . . ?
C16 C8 C7 111.5(3) . . ?
C16 C8 H8 109.4 . . ?
C16 C8 C9 107.8(3) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.5(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 C15 118.7(4) . . ?
C15 C10 C9 120.0(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 Br1 119.8(3) . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 Br1 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 120.9(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O3 C16 C8 124.3(3) . . ?
O3 C16 O4 124.3(3) . . ?
O4 C16 C8 111.4(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
C16 O4 C17 115.1(3) . . ?
C1 S1 C7 107.58(17) . . ?
O1 S1 C1 106.97(17) . . ?
O1 S1 C7 108.18(16) . . ?
O1 S1 O2 118.98(16) . . ?
O2 S1 C1 107.87(16) . . ?
O2 S1 C7 106.80(17) . . ?

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 C13 C14 C15 -178.8(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 S1 C7 -96.3(3) . . . . ?
C2 C1 S1 O1 19.7(3) . . . . ?
C2 C1 S1 O2 148.8(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C6 C1 S1 C7 87.7(3) . . . . ?
C6 C1 S1 O1 -156.3(3) . . . . ?
C6 C1 S1 O2 -27.2(3) . . . . ?
C7 C8 C9 C10 173.8(3) . . . . ?
C7 C8 C16 O3 -47.7(5) . . . . ?
C7 C8 C16 O4 133.7(3) . . . . ?
C8 C7 S1 C1 83.5(3) . . . . ?
C8 C7 S1 O1 -31.7(3) . . . . ?
C8 C7 S1 O2 -160.9(2) . . . . ?
C8 C9 C10 C11 74.6(4) . . . . ?
C8 C9 C10 C15 -101.6(4) . . . . ?
C8 C16 O4 C17 176.5(3) . . . . ?
C9 C8 C16 O3 72.3(5) . . . . ?
C9 C8 C16 O4 -106.3(3) . . . . ?
C9 C10 C11 C12 -175.4(3) . . . . ?
C9 C10 C15 C14 175.9(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
C11 C12 C13 Br1 179.3(3) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
C16 C8 C9 C10 52.4(4) . . . . ?
O3 C16 O4 C17 -2.1(5) . . . . ?
S1 C1 C2 C3 -176.6(3) . . . . ?
S1 C1 C6 C5 176.1(3) . . . . ?
S1 C7 C8 C9 168.8(2) . . . . ?
S1 C7 C8 C16 -72.0(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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.813
