# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_cs6_0m
_database_code_depnum_ccdc_archive 'CCDC 2525105'
loop_
_audit_author_name
_audit_author_address
XWLI-CS-MS-O
;Guangdong University of Technology
China
;
_audit_update_record             
;
2026-01-31 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_audit_creation_date             2026-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 N O4 S'
_chemical_formula_sum            'C16 H19 N O4 S'
_chemical_formula_weight         321.38
_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 0.0181 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.9274(5)
_cell_length_b                   21.8077(16)
_cell_length_c                   20.0653(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.639(4)
_cell_angle_gamma                90
_cell_volume                     3016.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7205
_cell_measurement_temperature    170
_cell_measurement_theta_max      63.77
_cell_measurement_theta_min      4.05
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1418 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.8214.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21579
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.864
_diffrn_reflns_theta_max         63.864
_diffrn_reflns_theta_min         3.001
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3825
_reflns_number_total             4879
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.089
_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)+(0.0681P)²+4.9711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1677
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C8(H8A,H8B), C7(H7A,H7B), C11(H11A,H11B), C23(H23A,H23B),
 C22(H22A,H22B), C10(H10A,H10B), C9(H9A,H9B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C28(H28), C14(H14), C31(H31), C24(H24), C30(H30), C12(H12),
 C29(H29), C13(H13)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5)
;
_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
S2 S 0.67238(13) 0.04973(4) 0.71283(5) 0.0270(2) Uani 1 1 d . . . . .
S1 S 0.31007(13) 0.29048(4) 0.48913(5) 0.0276(2) Uani 1 1 d . . . . .
O6 O 0.7562(3) 0.14594(11) 0.62827(13) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.2549(4) 0.34679(11) 0.61366(13) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.2478(4) 0.48176(12) 0.71692(13) 0.0297(6) Uani 1 1 d . . . . .
H1 H 0.132819 0.491780 0.721660 0.045 Uiso 1 1 calc R U . . .
O5 O 0.7450(4) 0.20351(12) 0.45961(13) 0.0312(6) Uani 1 1 d . . . . .
H5 H 0.631822 0.217797 0.455669 0.047 Uiso 1 1 calc R U . . .
O4 O 0.3551(4) 0.24243(13) 0.44348(14) 0.0357(7) Uani 1 1 d . . . . .
O8 O 0.6470(4) 0.01576(12) 0.77289(14) 0.0328(6) Uani 1 1 d . . . . .
O7 O 0.5100(4) 0.04892(13) 0.66201(15) 0.0356(7) Uani 1 1 d . . . . .
O3 O 0.4456(4) 0.34046(13) 0.49783(14) 0.0359(7) Uani 1 1 d . . . . .
N2 N 0.7261(4) 0.11941(13) 0.73707(16) 0.0255(7) Uani 1 1 d . . . . .
N1 N 0.2820(4) 0.25532(14) 0.55918(16) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.2564(5) 0.25336(17) 0.67738(19) 0.0242(8) Uani 1 1 d . . . . .
C26 C 0.7544(5) 0.22617(17) 0.71001(19) 0.0247(8) Uani 1 1 d . . . . .
C27 C 0.7453(5) 0.16195(17) 0.69292(19) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.2526(5) 0.38160(17) 0.67185(19) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.2660(5) 0.28484(16) 0.61426(19) 0.0229(8) Uani 1 1 d . . . . .
C18 C 0.7607(5) 0.15753(16) 0.51022(19) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.2486(5) 0.28838(17) 0.73555(19) 0.0265(8) Uani 1 1 d . . . . .
C4 C 0.2510(5) 0.35421(17) 0.73068(19) 0.0268(8) Uani 1 1 d . . . . .
H4 H 0.251507 0.378301 0.770141 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2555(5) 0.18931(17) 0.6801(2) 0.0284(8) Uani 1 1 d . . . . .
H15 H 0.261401 0.165937 0.640412 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2532(5) 0.44905(16) 0.65544(19) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.7601(5) 0.26941(17) 0.6584(2) 0.0251(8) Uani 1 1 d . . . . .
C17 C 0.7611(5) 0.18868(16) 0.57726(19) 0.0244(8) Uani 1 1 d . . . . .
C28 C 0.7513(5) 0.24578(18) 0.7763(2) 0.0282(8) Uani 1 1 d . . . . .
H28 H 0.747201 0.216416 0.811124 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9569(5) 0.12532(18) 0.5046(2) 0.0293(8) Uani 1 1 d . . . . .
H19A H 1.061772 0.156328 0.507677 0.035 Uiso 1 1 calc R U . . .
H19B H 0.983192 0.096392 0.542387 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2462(5) 0.16034(18) 0.7406(2) 0.0317(9) Uani 1 1 d . . . . .
H14 H 0.244935 0.116816 0.742511 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0824(6) 0.53317(17) 0.5853(2) 0.0306(9) Uani 1 1 d . . . . .
H8A H 0.066531 0.559308 0.624690 0.037 Uiso 1 1 calc R U . . .
H8B H -0.027435 0.541476 0.551067 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7586(5) 0.33212(17) 0.6746(2) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.759239 0.362023 0.640211 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0798(5) 0.46577(17) 0.6057(2) 0.0274(8) Uani 1 1 d . . . . .
H7A H 0.081016 0.439802 0.565316 0.033 Uiso 1 1 calc R U . . .
H7B H -0.041622 0.457103 0.626238 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7633(5) 0.24823(17) 0.5909(2) 0.0267(8) Uani 1 1 d . . . . .
H24 H 0.767178 0.277098 0.555600 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7563(6) 0.35018(18) 0.7399(2) 0.0325(9) Uani 1 1 d . . . . .
H30 H 0.756288 0.392707 0.750153 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2417(5) 0.25770(18) 0.7967(2) 0.0311(9) Uani 1 1 d . . . . .
H12 H 0.239186 0.280587 0.836933 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4462(5) 0.46644(17) 0.6272(2) 0.0301(9) Uani 1 1 d . . . . .
H11A H 0.555521 0.458953 0.661864 0.036 Uiso 1 1 calc R U . . .
H11B H 0.464853 0.440069 0.588216 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5913(5) 0.11153(17) 0.4999(2) 0.0290(8) Uani 1 1 d . . . . .
H23A H 0.600217 0.081863 0.537457 0.035 Uiso 1 1 calc R U . . .
H23B H 0.466663 0.133759 0.499898 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7541(6) 0.30773(18) 0.7915(2) 0.0323(9) Uani 1 1 d . . . . .
H29 H 0.754537 0.321060 0.836556 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2386(5) 0.19438(19) 0.7988(2) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.231223 0.173981 0.840345 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5959(6) 0.0772(2) 0.4342(2) 0.0376(10) Uani 1 1 d . . . . .
H22A H 0.571842 0.106434 0.396548 0.045 Uiso 1 1 calc R U . . .
H22B H 0.490719 0.046307 0.430115 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4470(6) 0.53387(18) 0.6058(2) 0.0350(9) Uani 1 1 d . . . . .
H10A H 0.445565 0.560272 0.645908 0.042 Uiso 1 1 calc R U . . .
H10B H 0.567707 0.542608 0.584952 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2742(6) 0.54928(18) 0.5568(2) 0.0349(9) Uani 1 1 d . . . . .
H9A H 0.283197 0.526301 0.514620 0.042 Uiso 1 1 calc R U . . .
H9B H 0.275844 0.593615 0.546201 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0785(6) 0.31835(19) 0.4604(2) 0.0337(9) Uani 1 1 d . . . . .
H16A H 0.084382 0.339080 0.417288 0.051 Uiso 1 1 calc R U . . .
H16B H 0.035272 0.347444 0.493041 0.051 Uiso 1 1 calc R U . . .
H16C H -0.013081 0.284067 0.454787 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8787(6) 0.01919(18) 0.6802(2) 0.0342(9) Uani 1 1 d . . . . .
H32A H 0.986356 0.017342 0.715723 0.051 Uiso 1 1 calc R U . . .
H32B H 0.914967 0.045418 0.643815 0.051 Uiso 1 1 calc R U . . .
H32C H 0.849669 -0.022188 0.663024 0.051 Uiso 1 1 calc R U . . .
C20 C 0.9577(6) 0.0906(2) 0.4390(2) 0.0392(10) Uani 1 1 d . . . . .
H20A H 1.081941 0.068190 0.438504 0.047 Uiso 1 1 calc R U . . .
H20B H 0.947773 0.120078 0.401294 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7901(6) 0.0452(2) 0.4294(3) 0.0457(11) Uani 1 1 d . . . . .
H21A H 0.808167 0.012891 0.464135 0.055 Uiso 1 1 calc R U . . .
H21B H 0.789769 0.025315 0.385076 0.055 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
S2 O8 1.440(3) . ?
S2 O7 1.442(3) . ?
S2 N2 1.627(3) . ?
S2 C32 1.760(4) . ?
S1 O4 1.446(3) . ?
S1 O3 1.438(3) . ?
S1 N1 1.630(3) . ?
S1 C16 1.759(4) . ?
O6 C27 1.353(4) . ?
O6 C17 1.387(4) . ?
O2 C5 1.394(4) . ?
O2 C1 1.353(4) . ?
O1 H1 0.8400 . ?
O1 C6 1.429(4) . ?
O5 H5 0.8400 . ?
O5 C18 1.424(4) . ?
N2 C27 1.299(5) . ?
N1 C1 1.293(5) . ?
C2 C1 1.448(5) . ?
C2 C3 1.400(5) . ?
C2 C15 1.398(5) . ?
C26 C27 1.442(5) . ?
C26 C25 1.404(5) . ?
C26 C28 1.400(5) . ?
C5 C4 1.324(5) . ?
C5 C6 1.507(5) . ?
C18 C17 1.507(5) . ?
C18 C19 1.544(5) . ?
C18 C23 1.542(5) . ?
C3 C4 1.439(5) . ?
C3 C12 1.403(5) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.375(6) . ?
C6 C7 1.528(5) . ?
C6 C11 1.549(5) . ?
C25 C31 1.406(5) . ?
C25 C24 1.433(6) . ?
C17 C24 1.327(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.527(5) . ?
C8 C9 1.538(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.532(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.519(6) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.527(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.511(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
O8 S2 O7 115.74(17) . . ?
O8 S2 N2 105.87(17) . . ?
O8 S2 C32 106.67(18) . . ?
O7 S2 N2 111.23(16) . . ?
O7 S2 C32 109.8(2) . . ?
N2 S2 C32 107.12(18) . . ?
O4 S1 N1 104.89(16) . . ?
O4 S1 C16 106.81(19) . . ?
O3 S1 O4 116.57(17) . . ?
O3 S1 N1 112.57(17) . . ?
O3 S1 C16 109.97(19) . . ?
N1 S1 C16 105.26(18) . . ?
C27 O6 C17 122.8(3) . . ?
C1 O2 C5 122.8(3) . . ?
C6 O1 H1 109.5 . . ?
C18 O5 H5 109.5 . . ?
C27 N2 S2 119.9(3) . . ?
C1 N1 S1 122.0(3) . . ?
C3 C2 C1 118.6(3) . . ?
C15 C2 C1 120.6(3) . . ?
C15 C2 C3 120.8(4) . . ?
C25 C26 C27 118.7(3) . . ?
C28 C26 C27 121.2(3) . . ?
C28 C26 C25 120.0(3) . . ?
O6 C27 C26 118.3(3) . . ?
N2 C27 O6 119.3(3) . . ?
N2 C27 C26 122.5(3) . . ?
O2 C5 C6 110.4(3) . . ?
C4 C5 O2 120.2(3) . . ?
C4 C5 C6 129.5(3) . . ?
O2 C1 C2 118.3(3) . . ?
N1 C1 O2 119.9(3) . . ?
N1 C1 C2 121.8(3) . . ?
O5 C18 C17 108.2(3) . . ?
O5 C18 C19 105.9(3) . . ?
O5 C18 C23 111.0(3) . . ?
C17 C18 C19 110.3(3) . . ?
C17 C18 C23 110.3(3) . . ?
C23 C18 C19 111.0(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C12 118.5(4) . . ?
C12 C3 C4 122.5(4) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C2 C15 H15 120.2 . . ?
C14 C15 C2 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
O1 C6 C5 107.3(3) . . ?
O1 C6 C7 111.0(3) . . ?
O1 C6 C11 106.9(3) . . ?
C5 C6 C7 110.9(3) . . ?
C5 C6 C11 109.9(3) . . ?
C7 C6 C11 110.7(3) . . ?
C26 C25 C31 118.8(4) . . ?
C26 C25 C24 119.0(3) . . ?
C31 C25 C24 122.2(4) . . ?
O6 C17 C18 111.0(3) . . ?
C24 C17 O6 120.4(3) . . ?
C24 C17 C18 128.6(3) . . ?
C26 C28 H28 119.8 . . ?
C29 C28 C26 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.7(3) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.7(3) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C25 C31 H31 119.9 . . ?
C30 C31 C25 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 C6 112.1(3) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C25 C24 H24 119.7 . . ?
C17 C24 C25 120.6(4) . . ?
C17 C24 H24 119.7 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C3 C12 H12 119.8 . . ?
C13 C12 C3 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C6 C11 H11A 109.4 . . ?
C6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 C6 111.4(3) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 C18 110.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C23 C22 C21 111.9(4) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 C11 111.8(3) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 C8 111.4(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C32 H32A 109.5 . . ?
S2 C32 H32B 109.5 . . ?
S2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.4(4) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 C22 111.2(4) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?

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
S2 N2 C27 O6 -12.2(4) . . . . ?
S2 N2 C27 C26 167.4(3) . . . . ?
S1 N1 C1 O2 6.0(5) . . . . ?
S1 N1 C1 C2 -175.1(3) . . . . ?
O6 C17 C24 C25 -0.2(5) . . . . ?
O2 C5 C4 C3 -1.0(5) . . . . ?
O2 C5 C6 O1 179.1(3) . . . . ?
O2 C5 C6 C7 57.7(4) . . . . ?
O2 C5 C6 C11 -65.0(4) . . . . ?
O1 C6 C7 C8 63.9(4) . . . . ?
O1 C6 C11 C10 -67.4(4) . . . . ?
O5 C18 C17 O6 173.9(3) . . . . ?
O5 C18 C17 C24 -5.3(5) . . . . ?
O5 C18 C19 C20 -66.2(4) . . . . ?
O5 C18 C23 C22 63.2(4) . . . . ?
O4 S1 N1 C1 170.4(3) . . . . ?
O8 S2 N2 C27 -175.6(3) . . . . ?
O7 S2 N2 C27 -49.1(3) . . . . ?
O3 S1 N1 C1 42.7(3) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C2 C3 C12 C13 -1.3(5) . . . . ?
C2 C15 C14 C13 -0.3(5) . . . . ?
C26 C25 C31 C30 1.5(5) . . . . ?
C26 C25 C24 C17 0.0(5) . . . . ?
C26 C28 C29 C30 1.2(6) . . . . ?
C27 O6 C17 C18 -176.5(3) . . . . ?
C27 O6 C17 C24 2.9(5) . . . . ?
C27 C26 C25 C31 176.7(3) . . . . ?
C27 C26 C25 C24 -2.1(5) . . . . ?
C27 C26 C28 C29 -178.0(3) . . . . ?
C5 O2 C1 N1 -174.9(3) . . . . ?
C5 O2 C1 C2 6.1(4) . . . . ?
C5 C6 C7 C8 -176.9(3) . . . . ?
C5 C6 C11 C10 176.4(3) . . . . ?
C1 O2 C5 C4 -3.6(5) . . . . ?
C1 O2 C5 C6 176.1(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C12 -179.2(3) . . . . ?
C1 C2 C15 C14 -180.0(3) . . . . ?
C18 C17 C24 C25 178.9(3) . . . . ?
C18 C19 C20 C21 -55.0(5) . . . . ?
C18 C23 C22 C21 55.5(5) . . . . ?
C3 C2 C1 O2 -4.1(5) . . . . ?
C3 C2 C1 N1 177.0(3) . . . . ?
C3 C2 C15 C14 0.3(5) . . . . ?
C3 C12 C13 C14 1.3(6) . . . . ?
C4 C5 C6 O1 -1.2(5) . . . . ?
C4 C5 C6 C7 -122.6(4) . . . . ?
C4 C5 C6 C11 114.7(4) . . . . ?
C4 C3 C12 C13 179.6(3) . . . . ?
C15 C2 C1 O2 176.2(3) . . . . ?
C15 C2 C1 N1 -2.8(5) . . . . ?
C15 C2 C3 C4 179.6(3) . . . . ?
C15 C2 C3 C12 0.6(5) . . . . ?
C15 C14 C13 C12 -0.5(6) . . . . ?
C6 C5 C4 C3 179.3(3) . . . . ?
C6 C11 C10 C9 -54.7(5) . . . . ?
C25 C26 C27 O6 4.5(5) . . . . ?
C25 C26 C27 N2 -175.1(3) . . . . ?
C25 C26 C28 C29 -0.1(5) . . . . ?
C25 C31 C30 C29 -0.4(6) . . . . ?
C17 O6 C27 N2 174.6(3) . . . . ?
C17 O6 C27 C26 -4.9(5) . . . . ?
C17 C18 C19 C20 177.0(3) . . . . ?
C17 C18 C23 C22 -176.8(3) . . . . ?
C28 C26 C27 O6 -177.6(3) . . . . ?
C28 C26 C27 N2 2.9(5) . . . . ?
C28 C26 C25 C31 -1.3(5) . . . . ?
C28 C26 C25 C24 179.9(3) . . . . ?
C19 C18 C17 O6 -70.7(4) . . . . ?
C19 C18 C17 C24 110.1(4) . . . . ?
C19 C18 C23 C22 -54.3(4) . . . . ?
C19 C20 C21 C22 55.4(5) . . . . ?
C31 C25 C24 C17 -178.8(3) . . . . ?
C31 C30 C29 C28 -1.0(6) . . . . ?
C7 C6 C11 C10 53.6(4) . . . . ?
C7 C8 C9 C10 -55.9(5) . . . . ?
C24 C25 C31 C30 -179.7(3) . . . . ?
C12 C3 C4 C5 -178.3(3) . . . . ?
C11 C6 C7 C8 -54.7(4) . . . . ?
C11 C10 C9 C8 55.8(5) . . . . ?
C23 C18 C17 O6 52.3(4) . . . . ?
C23 C18 C17 C24 -127.0(4) . . . . ?
C23 C18 C19 C20 54.4(4) . . . . ?
C23 C22 C21 C20 -56.1(5) . . . . ?
C9 C8 C7 C6 55.7(4) . . . . ?
C16 S1 N1 C1 -77.1(3) . . . . ?
C32 S2 N2 C27 70.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
