# Supplementary Information (SI) for Chemical Science.
# 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_gcm-20241111
_database_code_depnum_ccdc_archive 'CCDC 2402338'
loop_
_audit_author_name
_audit_author_address
'Guo Cuimei'
;Henan Normal University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_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         'C17 H20 N2 O4 S'
_chemical_formula_sum            'C17 H20 N2 O4 S'
_chemical_formula_weight         348.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.99040(10)
_cell_length_b                   10.6896(2)
_cell_length_c                   16.6446(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.504(2)
_cell_angle_gamma                90
_cell_volume                     885.17(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7820
_cell_measurement_theta_min      4.9230
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44108
_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            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.414
_diffrn_reflns_theta_min         4.921
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  32.00   1.00    3.03    --  -35.62  81.00 -22.00   97
  2  ω    -21.00  65.00   1.00    3.03    --   35.62 -81.00-145.00   86
  3  ω    103.00 175.00   1.00   12.12    --  106.81  81.00 -22.00   72
  4  ω     39.00 136.00   1.00   12.12    --  106.81 -81.00-145.00   97
  5  ω    -52.00  32.00   1.00    3.03    --  -35.62  57.00  60.00   84
  6  ω   -108.00 -37.00   1.00    3.03    --  -35.62 178.00-180.00   71
  7  ω     19.00 103.00   1.00    3.03    --   35.62  57.00 -90.00   84
  8  ω     17.00 105.00   1.00    3.03    --   35.62  38.00  90.00   88
  9  ω      6.00 107.00   1.00    3.03    --   35.62  19.00  90.00  101
 10  ω     58.00 108.00   1.00    3.03    --   35.62-178.00-180.00   50
 11  ω     61.00 108.00   1.00    3.03    --   35.62 178.00-120.00   47
 12  ω    104.00 174.00   1.00   12.12    --  106.81 111.00 150.00   70
 13  ω     85.00 177.00   1.00   12.12    --  106.81  30.00  30.00   92
 14  ω     89.00 174.00   1.00   12.12    --  106.81  61.00  90.00   85
 15  ω     89.00 175.00   1.00   12.12    --  106.81  45.00  90.00   86
 16  ω     40.00 108.00   1.00   12.12    --  106.81-111.00-180.00   68
 17  ω     89.00 175.00   1.00   12.12    --  106.81  45.00  60.00   86
 18  ω    103.00 174.00   1.00   12.12    --  106.81  77.00-150.00   71
 19  ω     61.00 146.00   1.00   12.12    --  106.81 178.00  90.00   85
 20  ω     38.00 124.00   1.00   12.12    --  106.81 -45.00-180.00   86
 21  ω     89.00 175.00   1.00   12.12    --  106.81  45.00 120.00   86
 22  ω     89.00 174.00   1.00   12.12    --  106.81  61.00-120.00   85
 23  ω     89.00 174.00   1.00   12.12    --  106.81  61.00 -60.00   85
 24  ω     40.00 108.00   1.00   12.12    --  106.81-111.00-150.00   68
 25  ω     89.00 174.00   1.00   12.12    --  106.81  61.00  60.00   85
 26  ω     89.00 174.00   1.00   12.12    --  106.81  61.00 -90.00   85
 27  ω   -103.00 -19.00   1.00    3.03    --  -35.62 -57.00 -30.00   84
 28  ω     19.00 103.00   1.00    3.03    --   35.62  57.00 120.00   84
 29  ω     19.00 103.00   1.00    3.03    --   35.62  57.00 -30.00   84
 30  ω     19.00 103.00   1.00    3.03    --   35.62  57.00-180.00   84
 31  ω      6.00  74.00   1.00    3.03    --   35.62 -99.00-180.00   68
 32  ω    -34.00  55.00   1.00    3.03    --   35.62 -38.00  90.00   89
 33  ω     19.00 103.00   1.00    3.03    --   35.62  57.00  90.00   84
 34  ω     19.00 103.00   1.00    3.03    --   35.62  57.00-150.00   84
 35  ω     89.00 175.00   1.00   12.12    --  106.81  45.00 -90.00   86
 36  ω     89.00 175.00   1.00   12.12    --  106.81  45.00 -60.00   86
 37  ω     85.00 177.00   1.00   12.12    --  106.81  30.00   0.00   92
 38  ω     89.00 175.00   1.00   12.12    --  106.81  45.00 150.00   86
 39  ω     89.00 174.00   1.00   12.12    --  106.81  61.00-150.00   85
 40  ω     89.00 175.00   1.00   12.12    --  106.81  45.00-150.00   86
 41  ω     85.00 177.00   1.00   12.12    --  106.81  30.00 -90.00   92
 42  ω     37.00 106.00   1.00   12.12    --  106.81 -94.00  60.00   69
 43  ω     68.00 178.00   1.00   12.12    --  106.81  15.00   0.00  110
 44  ω     85.00 177.00   1.00   12.12    --  106.81  30.00-180.00   92
 45  ω     89.00 175.00   1.00   12.12    --  106.81  45.00-180.00   86
 46  ω     85.00 177.00   1.00   12.12    --  106.81  30.00 150.00   92
 47  ω     89.00 174.00   1.00   12.12    --  106.81  61.00  30.00   85
 48  ω     89.00 174.00   1.00   12.12    --  106.81  61.00 150.00   85
 49  ω     89.00 175.00   1.00   12.12    --  106.81  45.00  30.00   86
 50  ω     40.00 108.00   1.00   12.12    --  106.81-111.00 150.00   68
 51  ω   -103.00 -19.00   1.00    3.03    --  -35.62 -57.00 -90.00   84
 52  ω   -108.00 -39.00   1.00    3.03    --  -35.62-178.00-150.00   69
 53  ω      6.00  74.00   1.00    3.03    --   35.62 -99.00 -30.00   68
 54  ω     19.00 103.00   1.00    3.03    --   35.62  57.00  60.00   84
 55  ω     19.00 103.00   1.00    3.03    --   35.62  57.00  30.00   84
 56  ω     19.00 103.00   1.00    3.03    --   35.62  57.00 150.00   84
 57  ω     17.00 105.00   1.00    3.03    --   35.62  38.00 -90.00   88
 58  ω     17.00 105.00   1.00    3.03    --   35.62  38.00 120.00   88
 59  ω     89.00 174.00   1.00   12.12    --  106.81  61.00 120.00   85
 60  ω     89.00 174.00   1.00   12.12    --  106.81  61.00   0.00   85
 61  ω     85.00 177.00   1.00   12.12    --  106.81  30.00 120.00   92
 62  ω     40.00 108.00   1.00   12.12    --  106.81-111.00 120.00   68
 63  ω     89.00 175.00   1.00   12.12    --  106.81  45.00   0.00   86
 64  ω     89.00 175.00   1.00   12.12    --  106.81  45.00-120.00   86
 65  ω     89.00 174.00   1.00   12.12    --  106.81  61.00-180.00   85
 66  ω     85.00 136.00   1.00   12.12    --  106.81  30.00  60.00   51
 67  ω     89.00 175.00   1.00   12.12    --  106.81  45.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1864284000
_diffrn_orient_matrix_UB_12      -0.0103389000
_diffrn_orient_matrix_UB_13      0.0691922000
_diffrn_orient_matrix_UB_21      0.1111389000
_diffrn_orient_matrix_UB_22      0.1247413000
_diffrn_orient_matrix_UB_23      0.0349795000
_diffrn_orient_matrix_UB_31      -0.2208897000
_diffrn_orient_matrix_UB_32      0.0713992000
_diffrn_orient_matrix_UB_33      -0.0510929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                3210
_reflns_number_total             3402
_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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.042
_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)+(0.0768P)²+0.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1220
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.31726(15) 0.41804(8) 0.34369(4) 0.0464(2) Uani 1 1 d . . . . .
O1 O 0.1035(6) 0.5010(3) 0.36125(17) 0.0589(7) Uani 1 1 d . . . . .
O2 O -0.0857(7) 0.3257(3) 0.22243(19) 0.0721(8) Uani 1 1 d . . . . .
O3 O 0.1085(10) 0.1384(3) 0.2320(3) 0.0926(12) Uani 1 1 d . . . . .
O4 O 0.7768(10) 0.8121(6) -0.0213(3) 0.1141(16) Uani 1 1 d . . . . .
N1 N 0.2671(8) 0.2808(3) 0.3174(2) 0.0580(8) Uani 1 1 d . . . . .
N2 N 0.4725(7) 0.4842(3) 0.27291(18) 0.0499(7) Uani 1 1 d . . . . .
H2 H 0.587(9) 0.441(4) 0.259(2) 0.052(12) Uiso 1 1 d . . . . .
C1 C 0.5381(7) 0.4039(3) 0.43143(19) 0.0467(7) Uani 1 1 d . . . . .
C2 C 0.5530(9) 0.5042(4) 0.4843(2) 0.0590(9) Uani 1 1 d . . . . .
H2A H 0.442255 0.573303 0.474282 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7305(10) 0.5016(4) 0.5512(3) 0.0632(10) Uani 1 1 d . . . . .
H3 H 0.738831 0.569008 0.586624 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8988(8) 0.3991(4) 0.5667(2) 0.0575(9) Uani 1 1 d . . . . .
C5 C 0.8833(9) 0.3005(4) 0.5122(3) 0.0615(10) Uani 1 1 d . . . . .
H5 H 0.995600 0.231725 0.521705 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7069(8) 0.3018(3) 0.4449(2) 0.0536(9) Uani 1 1 d . . . . .
H6 H 0.700426 0.235246 0.408792 0.064 Uiso 1 1 calc R U . . .
C7 C 1.0951(13) 0.3974(6) 0.6402(3) 0.0843(15) Uani 1 1 d . . . . .
H7A H 1.026523 0.345099 0.680790 0.126 Uiso 1 1 calc R U . . .
H7B H 1.119213 0.480936 0.660773 0.126 Uiso 1 1 calc R U . . .
H7C H 1.264591 0.365168 0.626052 0.126 Uiso 1 1 calc R U . . .
C8 C 0.0829(9) 0.2571(4) 0.2547(3) 0.0597(10) Uani 1 1 d . . . . .
C9 C 0.5434(9) 0.6179(4) 0.2825(2) 0.0555(9) Uani 1 1 d . . . . .
H9A H 0.699830 0.626557 0.320530 0.067 Uiso 1 1 calc R U . . .
H9B H 0.395574 0.662957 0.303593 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6030(8) 0.6725(4) 0.2020(2) 0.0557(9) Uani 1 1 d . . . . .
C11 C 0.4602(13) 0.7699(5) 0.1687(3) 0.0848(16) Uani 1 1 d . . . . .
H11 H 0.322756 0.804302 0.196192 0.102 Uiso 1 1 calc R U . . .
C12 C 0.5142(14) 0.8203(6) 0.0938(4) 0.0903(17) Uani 1 1 d . . . . .
H12 H 0.414886 0.888082 0.072910 0.108 Uiso 1 1 calc R U . . .
C13 C 0.7073(11) 0.7713(6) 0.0526(3) 0.0783(14) Uani 1 1 d . . . . .
C14 C 0.8608(13) 0.6765(7) 0.0864(4) 0.0962(19) Uani 1 1 d . . . . .
H14 H 1.002610 0.644581 0.059665 0.115 Uiso 1 1 calc R U . . .
C15 C 0.8065(11) 0.6276(6) 0.1602(3) 0.0836(15) Uani 1 1 d . . . . .
H15 H 0.911741 0.562274 0.181957 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6193(17) 0.9024(9) -0.0613(4) 0.124(3) Uani 1 1 d . . . . .
H16A H 0.698217 0.925939 -0.109861 0.186 Uiso 1 1 calc R U . . .
H16B H 0.608077 0.974457 -0.027283 0.186 Uiso 1 1 calc R U . . .
H16C H 0.442291 0.869588 -0.074539 0.186 Uiso 1 1 calc R U . . .
C17 C -0.084(2) 0.0980(7) 0.1675(5) 0.128(3) Uani 1 1 d . . . . .
H17A H -0.054638 0.143431 0.119211 0.192 Uiso 1 1 calc R U . . .
H17B H -0.262891 0.113528 0.182334 0.192 Uiso 1 1 calc R U . . .
H17C H -0.061564 0.010070 0.158177 0.192 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 O1 1.434(3) . ?
S1 N1 1.546(4) . ?
S1 N2 1.622(3) . ?
S1 C1 1.766(4) . ?
O2 C8 1.209(6) . ?
O3 C8 1.333(6) . ?
O3 C17 1.449(8) . ?
O4 C13 1.374(6) . ?
O4 C16 1.383(9) . ?
N1 C8 1.359(6) . ?
N2 H2 0.79(5) . ?
N2 C9 1.477(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.386(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.367(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 C5 1.389(6) . ?
C4 C7 1.507(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(5) . ?
C10 C11 1.356(6) . ?
C10 C15 1.363(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.334(8) . ?
C13 C14 1.366(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O1 S1 N1 122.53(19) . . ?
O1 S1 N2 106.47(17) . . ?
O1 S1 C1 108.07(17) . . ?
N1 S1 N2 106.50(18) . . ?
N1 S1 C1 103.27(19) . . ?
N2 S1 C1 109.61(17) . . ?
C8 O3 C17 114.9(5) . . ?
C13 O4 C16 118.6(6) . . ?
C8 N1 S1 118.6(3) . . ?
S1 N2 H2 111(3) . . ?
C9 N2 S1 117.9(3) . . ?
C9 N2 H2 115(3) . . ?
C2 C1 S1 117.3(3) . . ?
C2 C1 C6 120.3(3) . . ?
C6 C1 S1 122.2(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C7 120.3(4) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C7 121.4(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 O3 122.0(4) . . ?
O2 C8 N1 129.3(4) . . ?
O3 C8 N1 108.7(4) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
N2 C9 C10 109.9(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 C15 116.7(4) . . ?
C15 C10 C9 121.6(4) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 O4 125.4(5) . . ?
C12 C13 C14 118.9(5) . . ?
C14 C13 O4 115.6(5) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 121.9(5) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 O2 -13.4(6) . . . . ?
S1 N1 C8 O3 167.9(3) . . . . ?
S1 N2 C9 C10 -162.1(3) . . . . ?
S1 C1 C2 C3 -176.6(3) . . . . ?
S1 C1 C6 C5 176.4(3) . . . . ?
O1 S1 N1 C8 52.1(4) . . . . ?
O1 S1 N2 C9 47.2(3) . . . . ?
O1 S1 C1 C2 -28.0(3) . . . . ?
O1 S1 C1 C6 157.0(3) . . . . ?
O4 C13 C14 C15 -179.3(6) . . . . ?
N1 S1 N2 C9 179.4(3) . . . . ?
N1 S1 C1 C2 -159.2(3) . . . . ?
N1 S1 C1 C6 25.9(3) . . . . ?
N2 S1 N1 C8 -70.6(3) . . . . ?
N2 S1 C1 C2 87.6(3) . . . . ?
N2 S1 C1 C6 -87.3(3) . . . . ?
N2 C9 C10 C11 120.5(5) . . . . ?
N2 C9 C10 C15 -60.8(6) . . . . ?
C1 S1 N1 C8 174.0(3) . . . . ?
C1 S1 N2 C9 -69.5(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C7 179.6(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
C7 C4 C5 C6 -179.5(4) . . . . ?
C9 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C15 C14 179.5(6) . . . . ?
C10 C11 C12 C13 1.1(11) . . . . ?
C11 C10 C15 C14 -1.7(9) . . . . ?
C11 C12 C13 O4 179.5(6) . . . . ?
C11 C12 C13 C14 -3.7(10) . . . . ?
C12 C13 C14 C15 3.6(11) . . . . ?
C13 C14 C15 C10 -0.8(11) . . . . ?
C15 C10 C11 C12 1.6(9) . . . . ?
C16 O4 C13 C12 -7.2(11) . . . . ?
C16 O4 C13 C14 175.9(7) . . . . ?
C17 O3 C8 O2 -1.3(8) . . . . ?
C17 O3 C8 N1 177.4(6) . . . . ?

_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 2.169
_oxdiff_exptl_absorpt_empirical_full_min 0.425
