# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_g231205b_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2kqcd2
_database_code_depnum_ccdc_archive 'CCDC 2374984'
loop_
_audit_author_name
_audit_author_address
yeweijian
;Soochow University
China
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C21 H21 Br N2 O3 S)'
_chemical_formula_sum            'C8.40 H8.40 Br0.40 N0.80 O1.20 S0.40'
_chemical_formula_weight         184.55
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHONSBr
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                   7.8985(5)
_cell_length_b                   8.7692(8)
_cell_length_c                   16.0272(7)
_cell_angle_alpha                81.403(6)
_cell_angle_beta                 81.187(5)
_cell_angle_gamma                73.244(7)
_cell_volume                     1043.89(13)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      29.1690
_cell_measurement_theta_min      2.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.356
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  86.00   1.00    1.00    --   12.87  57.00-150.00  101
  2  ω    -62.00  37.00   1.00    1.00    --   12.87 -37.00 120.00   99
  3  ω    -11.00  87.00   1.00    1.00    --   12.87  37.00 -60.00   98
  4  ω    -46.00  18.00   1.00    1.00    --  -13.65  77.00  60.00   64
  5  ω    -39.00  10.00   1.00    1.00    --  -13.65 -77.00 -60.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0865963000
_diffrn_orient_matrix_UB_12      -0.0105102000
_diffrn_orient_matrix_UB_13      0.0032160000
_diffrn_orient_matrix_UB_21      -0.0376444000
_diffrn_orient_matrix_UB_22      0.0821084000
_diffrn_orient_matrix_UB_23      0.0057045000
_diffrn_orient_matrix_UB_31      0.0000380000
_diffrn_orient_matrix_UB_32      0.0193084000
_diffrn_orient_matrix_UB_33      -0.0445864000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3461
_reflns_number_total             5519
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.019
_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)+(0.0583P)²+0.0080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1394
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C00P(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C15(H15), C4(H4), C18(H18), C3(H3), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C00S(H00C,H00D,H00E)
;
_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 0.99964(5) 1.04949(5) 0.24460(2) 0.05835(16) Uani 1 1 d . . . . .
S1 S 0.32127(10) 0.39171(10) 0.16078(5) 0.0396(2) Uani 1 1 d . . . . .
O2 O 0.4830(3) 0.3654(3) 0.10548(14) 0.0504(6) Uani 1 1 d . . . . .
O1 O 0.2594(3) 0.2600(3) 0.20290(14) 0.0497(6) Uani 1 1 d . . . . .
N2 N 0.3558(3) 0.4859(3) 0.24006(15) 0.0368(6) Uani 1 1 d . . . . .
N1 N 0.4648(3) 0.5854(3) 0.21684(15) 0.0378(6) Uani 1 1 d . . . . .
O3 O 0.2490(4) 0.5483(4) 0.49864(14) 0.0672(8) Uani 1 1 d . . . . .
C13 C 0.5853(4) 0.7527(4) 0.28206(17) 0.0312(6) Uani 1 1 d . . . . .
C11 C 0.3555(4) 0.5899(4) 0.35599(17) 0.0336(7) Uani 1 1 d . . . . .
C10 C 0.2837(4) 0.4879(4) 0.32407(17) 0.0335(7) Uani 1 1 d . . . . .
C16 C 0.8280(4) 0.9312(4) 0.26152(18) 0.0367(7) Uani 1 1 d . . . . .
C12 C 0.4663(4) 0.6480(4) 0.28568(17) 0.0330(7) Uani 1 1 d . . . . .
C9 C 0.1559(4) 0.3957(4) 0.36568(19) 0.0402(7) Uani 1 1 d . . . . .
H9A H 0.084166 0.385159 0.323175 0.048 Uiso 1 1 calc R U . . .
H9B H 0.074947 0.456304 0.409389 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1515(4) 0.5337(4) 0.11175(18) 0.0379(7) Uani 1 1 d . . . . .
C21 C 0.3105(4) 0.6348(4) 0.44329(18) 0.0393(7) Uani 1 1 d . . . . .
C14 C 0.5588(4) 0.8948(4) 0.22798(18) 0.0394(7) Uani 1 1 d . . . . .
H14 H 0.458529 0.930179 0.198077 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8538(4) 0.7928(4) 0.3160(2) 0.0446(8) Uani 1 1 d . . . . .
H17 H 0.953282 0.758524 0.346421 0.053 Uiso 1 1 calc R U . . .
C2 C -0.1177(4) 0.7557(5) 0.03230(19) 0.0454(8) Uani 1 1 d . . . . .
C15 C 0.6812(4) 0.9846(4) 0.21823(19) 0.0426(8) Uani 1 1 d . . . . .
H15 H 0.663400 1.081415 0.182172 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0212(4) 0.5191(5) 0.12940(19) 0.0462(8) Uani 1 1 d . . . . .
H4 H -0.046918 0.434532 0.167859 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7307(4) 0.7033(4) 0.32575(19) 0.0401(7) Uani 1 1 d . . . . .
H18 H 0.748037 0.607764 0.362832 0.048 Uiso 1 1 calc R U . . .
C3 C -0.1538(4) 0.6309(5) 0.0895(2) 0.0486(9) Uani 1 1 d . . . . .
H3 H -0.271223 0.622377 0.101370 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1922(4) 0.6542(4) 0.0538(2) 0.0464(8) Uani 1 1 d . . . . .
H6 H 0.310276 0.660862 0.041025 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0566(5) 0.7655(5) 0.0145(2) 0.0508(9) Uani 1 1 d . . . . .
H7 H 0.082963 0.848802 -0.024752 0.061 Uiso 1 1 calc R U . . .
C00P C 0.3399(5) 0.7862(5) 0.4619(2) 0.0557(10) Uani 1 1 d . . . . .
H00A H 0.281602 0.874338 0.421770 0.067 Uiso 1 1 calc R U . . .
H00B H 0.467882 0.776858 0.452030 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2450(5) 0.2296(5) 0.4063(2) 0.0620(11) Uani 1 1 d . . . . .
H8A H 0.323019 0.167595 0.363267 0.093 Uiso 1 1 calc R U . . .
H8B H 0.154833 0.176365 0.432237 0.093 Uiso 1 1 calc R U . . .
H8C H 0.314104 0.238855 0.449510 0.093 Uiso 1 1 calc R U . . .
C1 C -0.2646(5) 0.8800(6) -0.0084(2) 0.0652(11) Uani 1 1 d . . . . .
H1A H -0.363268 0.835269 -0.009018 0.098 Uiso 1 1 calc R U . . .
H1B H -0.221127 0.913318 -0.066200 0.098 Uiso 1 1 calc R U . . .
H1C H -0.304510 0.971908 0.023697 0.098 Uiso 1 1 calc R U . . .
C00S C 0.2719(6) 0.8285(6) 0.5509(2) 0.0739(13) Uani 1 1 d . . . . .
H00C H 0.143486 0.848436 0.559671 0.111 Uiso 1 1 calc R U . . .
H00D H 0.303379 0.923977 0.558899 0.111 Uiso 1 1 calc R U . . .
H00E H 0.325110 0.740408 0.591356 0.111 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 C16 1.898(3) . ?
S1 O2 1.419(2) . ?
S1 O1 1.421(2) . ?
S1 N2 1.709(2) . ?
S1 C5 1.742(3) . ?
N2 N1 1.371(3) . ?
N2 C10 1.380(4) . ?
N1 C12 1.307(4) . ?
O3 C21 1.216(4) . ?
C13 C12 1.481(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.367(4) . ?
C11 C10 1.379(4) . ?
C11 C12 1.442(4) . ?
C11 C21 1.473(4) . ?
C10 C9 1.490(4) . ?
C16 C17 1.368(4) . ?
C16 C15 1.371(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.519(5) . ?
C5 C4 1.388(4) . ?
C5 C6 1.377(4) . ?
C21 C00P 1.490(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.391(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.393(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.388(4) . ?
C2 C1 1.500(5) . ?
C15 H15 0.9400 . ?
C4 H4 0.9400 . ?
C4 C3 1.375(5) . ?
C18 H18 0.9400 . ?
C3 H3 0.9400 . ?
C6 H6 0.9400 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9400 . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P C00S 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00S H00E 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
O2 S1 O1 120.39(16) . . ?
O2 S1 N2 104.92(13) . . ?
O2 S1 C5 110.49(14) . . ?
O1 S1 N2 105.27(12) . . ?
O1 S1 C5 110.32(14) . . ?
N2 S1 C5 103.85(14) . . ?
N1 N2 S1 116.03(18) . . ?
N1 N2 C10 112.7(2) . . ?
C10 N2 S1 131.13(19) . . ?
C12 N1 N2 105.4(2) . . ?
C14 C13 C12 120.0(2) . . ?
C18 C13 C12 120.2(3) . . ?
C18 C13 C14 119.6(3) . . ?
C10 C11 C12 105.9(2) . . ?
C10 C11 C21 124.5(3) . . ?
C12 C11 C21 129.5(3) . . ?
N2 C10 C9 124.3(3) . . ?
C11 C10 N2 105.0(2) . . ?
C11 C10 C9 130.7(3) . . ?
C17 C16 Br1 119.4(2) . . ?
C17 C16 C15 121.0(3) . . ?
C15 C16 Br1 119.6(2) . . ?
N1 C12 C13 118.0(2) . . ?
N1 C12 C11 111.0(2) . . ?
C11 C12 C13 130.8(3) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C10 C9 C8 113.7(3) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C4 C5 S1 119.3(3) . . ?
C6 C5 S1 119.4(2) . . ?
C6 C5 C4 121.3(3) . . ?
O3 C21 C11 119.4(3) . . ?
O3 C21 C00P 121.3(3) . . ?
C11 C21 C00P 119.4(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 120.5(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C21 C00P H00A 108.6 . . ?
C21 C00P H00B 108.6 . . ?
C21 C00P C00S 114.7(3) . . ?
H00A C00P H00B 107.6 . . ?
C00S C00P H00A 108.6 . . ?
C00S C00P H00B 108.6 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00P C00S H00C 109.5 . . ?
C00P C00S H00D 109.5 . . ?
C00P C00S H00E 109.5 . . ?
H00C C00S H00D 109.5 . . ?
H00C C00S H00E 109.5 . . ?
H00D C00S H00E 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
Br1 C16 C17 C18 -177.6(2) . . . . ?
Br1 C16 C15 C14 177.5(2) . . . . ?
S1 N2 N1 C12 177.6(2) . . . . ?
S1 N2 C10 C11 -177.4(2) . . . . ?
S1 N2 C10 C9 2.4(5) . . . . ?
S1 C5 C4 C3 -179.2(3) . . . . ?
S1 C5 C6 C7 179.4(3) . . . . ?
O2 S1 N2 N1 32.8(3) . . . . ?
O2 S1 N2 C10 -151.8(3) . . . . ?
O2 S1 C5 C4 146.0(2) . . . . ?
O2 S1 C5 C6 -31.5(3) . . . . ?
O1 S1 N2 N1 160.8(2) . . . . ?
O1 S1 N2 C10 -23.9(3) . . . . ?
O1 S1 C5 C4 10.4(3) . . . . ?
O1 S1 C5 C6 -167.0(3) . . . . ?
N2 S1 C5 C4 -102.0(3) . . . . ?
N2 S1 C5 C6 80.6(3) . . . . ?
N2 N1 C12 C13 175.4(2) . . . . ?
N2 N1 C12 C11 -0.3(3) . . . . ?
N2 C10 C9 C8 90.6(4) . . . . ?
N1 N2 C10 C11 -1.9(3) . . . . ?
N1 N2 C10 C9 177.9(3) . . . . ?
O3 C21 C00P C00S -5.5(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C11 C10 C9 C8 -89.6(4) . . . . ?
C11 C21 C00P C00S 174.0(3) . . . . ?
C10 N2 N1 C12 1.4(3) . . . . ?
C10 C11 C12 N1 -0.8(4) . . . . ?
C10 C11 C12 C13 -175.8(3) . . . . ?
C10 C11 C21 O3 22.1(5) . . . . ?
C10 C11 C21 C00P -157.4(3) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C12 C13 C14 C15 -173.4(3) . . . . ?
C12 C13 C18 C17 173.3(3) . . . . ?
C12 C11 C10 N2 1.6(3) . . . . ?
C12 C11 C10 C9 -178.2(3) . . . . ?
C12 C11 C21 O3 -163.3(3) . . . . ?
C12 C11 C21 C00P 17.2(5) . . . . ?
C5 S1 N2 N1 -83.2(2) . . . . ?
C5 S1 N2 C10 92.1(3) . . . . ?
C5 C4 C3 C2 0.4(5) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C21 C11 C10 N2 177.3(3) . . . . ?
C21 C11 C10 C9 -2.5(5) . . . . ?
C21 C11 C12 N1 -176.2(3) . . . . ?
C21 C11 C12 C13 8.8(5) . . . . ?
C14 C13 C12 N1 63.0(4) . . . . ?
C14 C13 C12 C11 -122.3(4) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C17 C16 C15 C14 -1.7(5) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C4 C5 C6 C7 2.0(5) . . . . ?
C18 C13 C12 N1 -111.0(3) . . . . ?
C18 C13 C12 C11 63.7(5) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C6 C5 C4 C3 -1.9(5) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C1 C2 C7 C6 177.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.816
