# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ck
_database_code_depnum_ccdc_archive 'CCDC 2217684'
loop_
_audit_author_name
_audit_author_address
'Zhongyi Zeng'
;Guangzhou Medical University
China
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 N2 O3 S'
_chemical_formula_sum            'C23 H20 N2 O3 S'
_chemical_formula_weight         404.47
_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'
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                   9.7863(9)
_cell_length_b                   10.1591(9)
_cell_length_c                   12.6200(8)
_cell_angle_alpha                83.082(6)
_cell_angle_beta                 68.299(7)
_cell_angle_gamma                63.337(9)
_cell_volume                     1040.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    249.97(10)
_cell_measurement_theta_max      28.7140
_cell_measurement_theta_min      2.2560
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82008
_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            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0381
_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       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.97(10)
_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    -54.00  34.00   1.00    1.20    --   12.05 -57.00 -30.00   88
  2  ω    -16.00  77.00   1.00    1.20    --   12.05  77.00-120.00   93
  3  ω    -16.00  85.00   1.00    1.20    --   12.05  57.00 120.00  101
;
_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      0.0523071000
_diffrn_orient_matrix_UB_12      -0.0354843000
_diffrn_orient_matrix_UB_13      -0.0548151000
_diffrn_orient_matrix_UB_21      -0.0486187000
_diffrn_orient_matrix_UB_22      0.0596572000
_diffrn_orient_matrix_UB_23      -0.0253501000
_diffrn_orient_matrix_UB_31      0.0493135000
_diffrn_orient_matrix_UB_32      0.0361120000
_diffrn_orient_matrix_UB_33      -0.0047934000
_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                2868
_reflns_number_total             3659
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.029
_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)+(0.0513P)²+0.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1109
_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), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_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
S1 S 0.88338(7) 0.30213(5) 0.83842(4) 0.04568(18) Uani 1 1 d . . . . .
O1 O 0.65382(15) 0.55278(13) 0.71795(11) 0.0431(3) Uani 1 1 d . . . . .
O2 O 0.7560(2) 0.26539(17) 0.91261(12) 0.0667(5) Uani 1 1 d . . . . .
O3 O 1.0508(2) 0.20225(16) 0.81503(15) 0.0754(5) Uani 1 1 d . . . . .
N1 N 0.86055(17) 0.32478(16) 0.71233(12) 0.0354(4) Uani 1 1 d . . . . .
N2 N 0.7102(3) 0.5323(3) 0.42679(18) 0.0752(6) Uani 1 1 d . . . . .
C1 C 0.6449(2) 0.1865(2) 0.69653(15) 0.0368(4) Uani 1 1 d . . . . .
C2 C 0.5171(3) 0.1498(2) 0.71707(18) 0.0513(5) Uani 1 1 d . . . . .
H2 H 0.410071 0.223525 0.740489 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5462(3) 0.0060(3) 0.7033(2) 0.0702(7) Uani 1 1 d . . . . .
H3 H 0.458844 -0.016262 0.717314 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7029(3) -0.1047(3) 0.6691(2) 0.0708(7) Uani 1 1 d . . . . .
H4 H 0.721900 -0.201963 0.661503 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8312(3) -0.0704(2) 0.6461(2) 0.0646(7) Uani 1 1 d . . . . .
H5 H 0.937883 -0.144614 0.621719 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8026(3) 0.0737(2) 0.65915(19) 0.0518(5) Uani 1 1 d . . . . .
H6 H 0.890792 0.095501 0.642516 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6051(2) 0.3429(2) 0.70961(15) 0.0385(4) Uani 1 1 d . . . . .
H7 H 0.498829 0.409490 0.716180 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6990(2) 0.40217(19) 0.71335(14) 0.0342(4) Uani 1 1 d . . . . .
C9 C 0.5023(2) 0.65233(19) 0.71364(16) 0.0360(4) Uani 1 1 d . . . . .
C10 C 0.3814(2) 0.7297(2) 0.81192(17) 0.0441(5) Uani 1 1 d . . . . .
H10 H 0.397005 0.708206 0.881500 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2368(2) 0.8394(2) 0.80672(19) 0.0514(5) Uani 1 1 d . . . . .
H11 H 0.154307 0.892257 0.873336 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2123(3) 0.8719(2) 0.7050(2) 0.0576(6) Uani 1 1 d . . . . .
H12 H 0.113970 0.947034 0.702850 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3320(3) 0.7944(2) 0.6064(2) 0.0544(6) Uani 1 1 d . . . . .
H13 H 0.314373 0.815866 0.537458 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4806(2) 0.6829(2) 0.60931(16) 0.0412(5) Uani 1 1 d . . . . .
C15 C 0.6090(3) 0.5996(3) 0.50754(19) 0.0510(5) Uani 1 1 d . . . . .
C16 C 0.9859(3) 0.3523(3) 0.61653(18) 0.0572(6) Uani 1 1 d . . . . .
H16A H 0.977364 0.447434 0.629048 0.086 Uiso 1 1 calc R U . . .
H16B H 0.969287 0.349587 0.546595 0.086 Uiso 1 1 calc R U . . .
H16C H 1.092588 0.277643 0.611543 0.086 Uiso 1 1 calc R U . . .
C17 C 0.8502(2) 0.4726(2) 0.88645(15) 0.0376(4) Uani 1 1 d . . . . .
C18 C 0.6973(2) 0.5673(2) 0.95804(16) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.613444 0.538169 0.985882 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6697(2) 0.7053(2) 0.98807(16) 0.0459(5) Uani 1 1 d . . . . .
H19 H 0.566434 0.768957 1.036539 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7922(3) 0.7513(2) 0.94768(17) 0.0458(5) Uani 1 1 d . . . . .
C21 C 0.9453(3) 0.6532(2) 0.87800(19) 0.0547(6) Uani 1 1 d . . . . .
H21 H 1.029895 0.681482 0.851582 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9758(2) 0.5149(2) 0.84672(18) 0.0495(5) Uani 1 1 d . . . . .
H22 H 1.079580 0.450623 0.799416 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7598(3) 0.9040(3) 0.9781(2) 0.0703(7) Uani 1 1 d . . . . .
H23A H 0.772567 0.958434 0.910389 0.106 Uiso 1 1 calc R U . . .
H23B H 0.836006 0.897256 1.011754 0.106 Uiso 1 1 calc R U . . .
H23C H 0.650266 0.953629 1.031684 0.106 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
S1 O2 1.4280(16) . ?
S1 O3 1.4228(16) . ?
S1 N1 1.6624(14) . ?
S1 C17 1.7535(19) . ?
O1 C8 1.391(2) . ?
O1 C9 1.387(2) . ?
N1 C8 1.411(2) . ?
N1 C16 1.474(2) . ?
N2 C15 1.141(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.386(3) . ?
C1 C7 1.471(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.320(2) . ?
C9 C10 1.368(3) . ?
C9 C14 1.387(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(3) . ?
C14 C15 1.435(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.378(3) . ?
C17 C22 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 C21 1.381(3) . ?
C20 C23 1.505(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 N1 105.52(8) . . ?
O2 S1 C17 108.93(9) . . ?
O3 S1 O2 120.94(11) . . ?
O3 S1 N1 105.01(9) . . ?
O3 S1 C17 108.21(9) . . ?
N1 S1 C17 107.46(8) . . ?
C9 O1 C8 119.65(13) . . ?
C8 N1 S1 116.62(12) . . ?
C8 N1 C16 115.71(15) . . ?
C16 N1 S1 116.78(12) . . ?
C2 C1 C7 118.07(18) . . ?
C6 C1 C2 117.49(18) . . ?
C6 C1 C7 124.36(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.28(19) . . ?
C5 C6 H6 119.4 . . ?
C1 C7 H7 115.4 . . ?
C8 C7 C1 129.17(17) . . ?
C8 C7 H7 115.4 . . ?
O1 C8 N1 108.80(14) . . ?
C7 C8 O1 125.03(16) . . ?
C7 C8 N1 126.17(17) . . ?
C10 C9 O1 118.71(16) . . ?
C10 C9 C14 121.00(18) . . ?
C14 C9 O1 119.96(17) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.26(19) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.90(19) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 118.64(18) . . ?
C9 C14 C15 119.93(18) . . ?
C13 C14 C15 121.43(18) . . ?
N2 C15 C14 179.2(2) . . ?
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 . . ?
C18 C17 S1 120.09(14) . . ?
C18 C17 C22 120.23(18) . . ?
C22 C17 S1 119.58(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.52(18) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.34(18) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C23 121.1(2) . . ?
C21 C20 C19 118.03(18) . . ?
C21 C20 C23 120.91(19) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.66(19) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.19(19) . . ?
C21 C22 H22 120.4 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N1 C8 O1 83.81(15) . . . . ?
S1 N1 C8 C7 -96.7(2) . . . . ?
S1 C17 C18 C19 -175.01(14) . . . . ?
S1 C17 C22 C21 175.12(15) . . . . ?
O1 C9 C10 C11 173.24(16) . . . . ?
O1 C9 C14 C13 -173.55(16) . . . . ?
O1 C9 C14 C15 7.0(3) . . . . ?
O2 S1 N1 C8 41.96(15) . . . . ?
O2 S1 N1 C16 -175.26(15) . . . . ?
O2 S1 C17 C18 -19.54(18) . . . . ?
O2 S1 C17 C22 164.24(15) . . . . ?
O3 S1 N1 C8 170.78(13) . . . . ?
O3 S1 N1 C16 -46.44(16) . . . . ?
O3 S1 C17 C18 -152.78(15) . . . . ?
O3 S1 C17 C22 31.01(19) . . . . ?
N1 S1 C17 C18 94.31(16) . . . . ?
N1 S1 C17 C22 -81.90(17) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C7 C8 O1 175.21(16) . . . . ?
C1 C7 C8 N1 -4.2(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C7 C8 167.76(19) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C7 C8 -15.8(3) . . . . ?
C7 C1 C2 C3 178.18(19) . . . . ?
C7 C1 C6 C5 -178.4(2) . . . . ?
C8 O1 C9 C10 105.30(19) . . . . ?
C8 O1 C9 C14 -81.2(2) . . . . ?
C9 O1 C8 N1 176.58(14) . . . . ?
C9 O1 C8 C7 -2.9(3) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C9 C14 C13 -0.2(3) . . . . ?
C10 C9 C14 C15 -179.65(18) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
C12 C13 C14 C15 -179.8(2) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
C16 N1 C8 O1 -59.36(19) . . . . ?
C16 N1 C8 C7 120.1(2) . . . . ?
C17 S1 N1 C8 -74.17(14) . . . . ?
C17 S1 N1 C16 68.61(16) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C18 C19 C20 C23 178.22(18) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C21 C22 C17 -0.3(3) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C23 C20 C21 C22 -178.1(2) . . . . ?

_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 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.594
