# 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_t3
_database_code_depnum_ccdc_archive 'CCDC 2305723'
loop_
_audit_author_name
_audit_author_address
'Wenxaun Jiang'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2023-11-04 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;
_audit_creation_date             2023-06-08
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Br N O3 S'
_chemical_formula_sum            'C22 H18 Br N O3 S'
_chemical_formula_weight         456.34
_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      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                   9.6263(11)
_cell_length_b                   10.0825(12)
_cell_length_c                   10.7578(10)
_cell_angle_alpha                78.197(9)
_cell_angle_beta                 80.281(9)
_cell_angle_gamma                85.359(10)
_cell_volume                     1006.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    170.0(2)
_cell_measurement_theta_max      29.1310
_cell_measurement_theta_min      2.5250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  54.00   1.00    5.00    --  -11.27  57.00   0.00   92
  2  ω    -20.00   6.00   1.00    5.00    --   11.90 -99.00 150.00   26
  3  ω    -80.00  14.00   1.00    5.00    --  -11.27 -77.00  90.00   94
  4  ω    -84.00  12.00   1.00    5.00    --  -11.27 -57.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061685000
_diffrn_orient_matrix_UB_12      0.0411762000
_diffrn_orient_matrix_UB_13      -0.0624068000
_diffrn_orient_matrix_UB_21      -0.0416724000
_diffrn_orient_matrix_UB_22      -0.0447633000
_diffrn_orient_matrix_UB_23      -0.0192534000
_diffrn_orient_matrix_UB_31      -0.0618614000
_diffrn_orient_matrix_UB_32      0.0384443000
_diffrn_orient_matrix_UB_33      0.0196227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2914
_reflns_number_total             3543
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.069
_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)+(0.0423P)²+0.4556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1204
_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), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.38875(4) 0.61764(5) 0.66183(4) 0.04066(19) Uani 1 1 d . . . . .
S1 S 0.67403(9) 0.89775(9) 0.18637(9) 0.0225(2) Uani 1 1 d . . . . .
O1 O 0.6177(3) 1.0118(2) 0.1032(3) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.7982(3) 0.9115(3) 0.2376(3) 0.0298(6) Uani 1 1 d . . . . .
O3 O 1.0059(3) 0.7111(3) 0.7249(3) 0.0334(7) Uani 1 1 d . . . . .
N1 N 0.4045(3) 0.8307(3) 0.2997(3) 0.0225(7) Uani 1 1 d . . . . .
C1 C 0.3342(4) 0.7555(4) 0.4123(4) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.1901(4) 0.7366(4) 0.4226(4) 0.0289(9) Uani 1 1 d . . . . .
H2 H 0.140788 0.687394 0.500163 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1201(4) 0.7883(4) 0.3223(4) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.022072 0.776158 0.329206 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1950(4) 0.8599(4) 0.2086(4) 0.0278(9) Uani 1 1 d . . . . .
H4 H 0.146900 0.894073 0.137628 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3340(4) 0.8818(4) 0.1968(4) 0.0283(9) Uani 1 1 d . . . . .
H5 H 0.382347 0.931549 0.119010 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5445(4) 0.8438(4) 0.3149(4) 0.0242(9) Uani 1 1 d . . . . .
C7 C 0.5619(4) 0.7745(4) 0.4374(4) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.4321(4) 0.7198(4) 0.4953(4) 0.0252(9) Uani 1 1 d . . . . .
C9 C 0.6868(3) 0.7613(4) 0.5034(4) 0.0225(8) Uani 1 1 d . . . . .
C10 C 0.7310(4) 0.8733(4) 0.5381(4) 0.0306(9) Uani 1 1 d . . . . .
H10 H 0.687266 0.960036 0.511675 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8383(4) 0.8608(4) 0.6110(4) 0.0297(9) Uani 1 1 d . . . . .
H11 H 0.868509 0.938801 0.633762 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9014(4) 0.7352(4) 0.6504(4) 0.0248(9) Uani 1 1 d . . . . .
C13 C 0.8607(4) 0.6236(4) 0.6142(4) 0.0267(9) Uani 1 1 d . . . . .
H13 H 0.906075 0.537383 0.639457 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7534(4) 0.6361(4) 0.5410(4) 0.0279(9) Uani 1 1 d . . . . .
H14 H 0.725399 0.558323 0.516349 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0538(5) 0.8262(5) 0.7616(6) 0.0546(15) Uani 1 1 d . . . . .
H15A H 1.082555 0.894732 0.684544 0.082 Uiso 1 1 calc R U . . .
H15B H 1.134347 0.798030 0.807339 0.082 Uiso 1 1 calc R U . . .
H15C H 0.977190 0.864611 0.817964 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7046(4) 0.7620(4) 0.1040(4) 0.0235(8) Uani 1 1 d . . . . .
C17 C 0.8019(4) 0.6575(4) 0.1417(4) 0.0258(9) Uani 1 1 d . . . . .
H17 H 0.854543 0.663191 0.207514 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8217(4) 0.5472(4) 0.0842(4) 0.0306(9) Uani 1 1 d . . . . .
H18 H 0.888778 0.476897 0.110028 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7449(4) 0.5360(4) -0.0116(4) 0.0318(9) Uani 1 1 d . . . . .
C20 C 0.6518(4) 0.6432(4) -0.0512(4) 0.0353(10) Uani 1 1 d . . . . .
H20 H 0.601789 0.639314 -0.119283 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6306(4) 0.7554(4) 0.0066(4) 0.0294(9) Uani 1 1 d . . . . .
H21 H 0.565577 0.827130 -0.020550 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7607(5) 0.4117(5) -0.0693(5) 0.0483(12) Uani 1 1 d . . . . .
H22A H 0.860736 0.392958 -0.099953 0.072 Uiso 1 1 calc R U . . .
H22B H 0.707799 0.426249 -0.141527 0.072 Uiso 1 1 calc R U . . .
H22C H 0.724041 0.334465 -0.004115 0.072 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 C8 1.873(4) . ?
S1 O1 1.435(3) . ?
S1 O2 1.425(2) . ?
S1 C6 1.727(4) . ?
S1 C16 1.757(4) . ?
O3 C12 1.367(4) . ?
O3 C15 1.432(5) . ?
N1 C1 1.389(5) . ?
N1 C5 1.385(5) . ?
N1 C6 1.404(4) . ?
C1 C2 1.398(5) . ?
C1 C8 1.383(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C7 C8 1.400(5) . ?
C7 C9 1.480(5) . ?
C9 C10 1.378(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 C13 1.369(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(5) . ?
C16 C21 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C19 C20 1.391(6) . ?
C19 C22 1.495(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 C6 108.64(16) . . ?
O1 S1 C16 107.88(17) . . ?
O2 S1 O1 119.39(15) . . ?
O2 S1 C6 107.24(17) . . ?
O2 S1 C16 108.29(16) . . ?
C6 S1 C16 104.42(18) . . ?
C12 O3 C15 116.8(3) . . ?
C1 N1 C6 109.2(3) . . ?
C5 N1 C1 120.4(3) . . ?
C5 N1 C6 130.5(3) . . ?
N1 C1 C2 119.4(3) . . ?
C8 C1 N1 106.4(3) . . ?
C8 C1 C2 134.2(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
N1 C5 H5 120.5 . . ?
C4 C5 N1 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
N1 C6 S1 122.4(3) . . ?
C7 C6 S1 127.9(3) . . ?
C7 C6 N1 107.6(3) . . ?
C6 C7 C8 106.8(3) . . ?
C6 C7 C9 129.6(3) . . ?
C8 C7 C9 123.6(3) . . ?
C1 C8 Br1 123.1(3) . . ?
C1 C8 C7 110.1(3) . . ?
C7 C8 Br1 126.8(3) . . ?
C10 C9 C7 119.8(3) . . ?
C10 C9 C14 118.8(3) . . ?
C14 C9 C7 121.2(3) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
O3 C12 C11 124.7(3) . . ?
O3 C12 C13 115.3(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S1 118.9(3) . . ?
C21 C16 S1 121.0(3) . . ?
C21 C16 C17 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 120.9(4) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C22 120.9(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 119.4(3) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C6 C7 C8 -163.6(3) . . . . ?
S1 C6 C7 C9 19.1(6) . . . . ?
S1 C16 C17 C18 176.2(3) . . . . ?
S1 C16 C21 C20 -176.4(3) . . . . ?
O1 S1 C6 N1 44.2(3) . . . . ?
O1 S1 C6 C7 -154.2(3) . . . . ?
O1 S1 C16 C17 157.7(3) . . . . ?
O1 S1 C16 C21 -24.7(4) . . . . ?
O2 S1 C6 N1 174.5(3) . . . . ?
O2 S1 C6 C7 -23.9(4) . . . . ?
O2 S1 C16 C17 27.2(3) . . . . ?
O2 S1 C16 C21 -155.2(3) . . . . ?
O3 C12 C13 C14 178.6(3) . . . . ?
N1 C1 C2 C3 1.7(6) . . . . ?
N1 C1 C8 Br1 179.6(3) . . . . ?
N1 C1 C8 C7 1.5(4) . . . . ?
N1 C6 C7 C8 0.2(4) . . . . ?
N1 C6 C7 C9 -177.2(3) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
C1 N1 C6 S1 165.6(3) . . . . ?
C1 N1 C6 C7 0.8(4) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C1 C8 Br1 2.8(6) . . . . ?
C2 C1 C8 C7 -175.3(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C5 N1 C1 C2 -2.6(5) . . . . ?
C5 N1 C1 C8 -180.0(3) . . . . ?
C5 N1 C6 S1 -16.0(5) . . . . ?
C5 N1 C6 C7 179.2(4) . . . . ?
C6 S1 C16 C17 -86.9(3) . . . . ?
C6 S1 C16 C21 90.8(3) . . . . ?
C6 N1 C1 C2 176.0(3) . . . . ?
C6 N1 C1 C8 -1.4(4) . . . . ?
C6 N1 C5 C4 -176.8(4) . . . . ?
C6 C7 C8 Br1 -179.1(3) . . . . ?
C6 C7 C8 C1 -1.0(4) . . . . ?
C6 C7 C9 C10 67.8(6) . . . . ?
C6 C7 C9 C14 -117.7(5) . . . . ?
C7 C9 C10 C11 173.5(4) . . . . ?
C7 C9 C14 C13 -173.3(3) . . . . ?
C8 C1 C2 C3 178.2(4) . . . . ?
C8 C7 C9 C10 -109.1(5) . . . . ?
C8 C7 C9 C14 65.3(5) . . . . ?
C9 C7 C8 Br1 -1.5(5) . . . . ?
C9 C7 C8 C1 176.5(3) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C9 C14 C13 1.3(6) . . . . ?
C10 C11 C12 O3 -178.5(4) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C9 0.2(6) . . . . ?
C14 C9 C10 C11 -1.1(6) . . . . ?
C15 O3 C12 C11 -1.3(6) . . . . ?
C15 O3 C12 C13 178.3(4) . . . . ?
C16 S1 C6 N1 -70.7(3) . . . . ?
C16 S1 C6 C7 90.8(4) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C16 C21 C20 1.2(6) . . . . ?
C17 C18 C19 C20 2.7(6) . . . . ?
C17 C18 C19 C22 -176.5(4) . . . . ?
C18 C19 C20 C21 -2.9(6) . . . . ?
C19 C20 C21 C16 1.0(6) . . . . ?
C21 C16 C17 C18 -1.5(6) . . . . ?
C22 C19 C20 C21 176.3(4) . . . . ?

_olex2_date_sample_data_collection 2023-06-08
_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 1.683
_oxdiff_exptl_absorpt_empirical_full_min 0.527
