# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_4_0
_database_code_depnum_ccdc_archive 'CCDC 2371432'
loop_
_audit_author_name
_audit_author_address
NHS
;Feng Chia University
Taiwan
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H15 N O3 S'
_chemical_formula_sum            'C16 H15 N O3 S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         301.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2512(5)
_cell_length_b                   13.5879(7)
_cell_length_c                   14.6359(9)
_cell_angle_alpha                64.7845(19)
_cell_angle_beta                 89.569(2)
_cell_angle_gamma                75.610(2)
_cell_volume                     1428.91(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.807
_cell_measurement_theta_max      27.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41261
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         27.911
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6814
_reflns_number_gt                5858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+0.8662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6814
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.74714(5) 0.78668(3) 1.06665(3) 0.02430(11) Uani 1 1 d . . . . .
O1 O 0.94048(15) 0.45294(10) 1.13237(10) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.91827(17) 0.78589(10) 1.08428(10) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.61570(18) 0.85498(11) 1.09558(10) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.74541(18) 0.65459(11) 1.12965(10) 0.0238(3) Uani 1 1 d . . . . .
H1A H 0.839(3) 0.609(2) 1.1344(18) 0.040(6) Uiso 1 1 d . . . . .
C1 C 0.6412(2) 0.50254(13) 1.13559(12) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.8060(2) 0.42897(13) 1.13795(12) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.7796(2) 0.31839(14) 1.14777(15) 0.0321(4) Uani 1 1 d . . . . .
H3B H 0.841528 0.254797 1.211590 0.038 Uiso 1 1 calc R U . . .
H3C H 0.820198 0.303586 1.089806 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5891(2) 0.33166(16) 1.14839(16) 0.0349(4) Uani 1 1 d . . . . .
H4A H 0.542912 0.323796 1.090375 0.042 Uiso 1 1 calc R U . . .
H4B H 0.564415 0.274314 1.212381 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5156(2) 0.44939(15) 1.13940(13) 0.0285(4) Uani 1 1 d . . . . .
C6 C 0.3482(2) 0.50672(18) 1.13384(15) 0.0373(4) Uani 1 1 d . . . . .
H6A H 0.260286 0.472231 1.136009 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3136(2) 0.61599(18) 1.12503(16) 0.0398(5) Uani 1 1 d . . . . .
H7A H 0.199562 0.655986 1.120846 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4386(2) 0.66958(16) 1.12205(14) 0.0329(4) Uani 1 1 d . . . . .
H8A H 0.409768 0.744357 1.116217 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6063(2) 0.61227(14) 1.12771(12) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.70077(19) 0.82345(12) 0.93761(12) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.7923(2) 0.75483(13) 0.89611(12) 0.0238(3) Uani 1 1 d . . . . .
H11A H 0.872443 0.685755 0.938140 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7648(2) 0.78865(14) 0.79280(13) 0.0264(3) Uani 1 1 d . . . . .
H12A H 0.827002 0.742270 0.763895 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6475(2) 0.88962(14) 0.73039(13) 0.0275(3) Uani 1 1 d . . . . .
C14 C 0.5561(2) 0.95526(14) 0.77419(15) 0.0327(4) Uani 1 1 d . . . . .
H14A H 0.474318 1.023611 0.732441 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5814(2) 0.92338(14) 0.87757(14) 0.0282(3) Uani 1 1 d . . . . .
H15A H 0.518042 0.969189 0.906655 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6192(3) 0.92542(17) 0.61821(15) 0.0441(5) Uani 1 1 d . . . . .
H16A H 0.694428 0.869048 0.601058 0.066 Uiso 1 1 calc R U . . .
H16B H 0.501935 0.931784 0.599515 0.066 Uiso 1 1 calc R U . . .
H16C H 0.642687 0.998783 0.580863 0.066 Uiso 1 1 calc R U . . .
S2 S 0.71194(6) 0.22477(4) 0.46915(4) 0.03004(12) Uani 1 1 d . . . . .
O4 O 0.53718(16) 0.57640(11) 0.39707(11) 0.0370(3) Uani 1 1 d . . . . .
O5 O 0.53876(17) 0.22671(11) 0.48248(12) 0.0379(3) Uani 1 1 d . . . . .
O6 O 0.7946(2) 0.17947(12) 0.40366(11) 0.0430(4) Uani 1 1 d . . . . .
N2 N 0.7127(2) 0.35693(13) 0.42560(13) 0.0311(3) Uani 1 1 d . . . . .
H2A H 0.626(3) 0.399(2) 0.4368(19) 0.048(7) Uiso 1 1 d . . . . .
C17 C 0.8313(2) 0.51296(14) 0.38421(12) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.6749(2) 0.59459(14) 0.38177(13) 0.0273(3) Uani 1 1 d . . . . .
C19 C 0.7148(3) 0.70613(16) 0.35548(15) 0.0345(4) Uani 1 1 d . . . . .
H19A H 0.687209 0.730626 0.409815 0.041 Uiso 1 1 calc R U . . .
H19B H 0.649207 0.765499 0.290796 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9042(3) 0.68481(18) 0.34546(15) 0.0375(4) Uani 1 1 d . . . . .
H20A H 0.924873 0.735802 0.276880 0.045 Uiso 1 1 calc R U . . .
H20B H 0.963283 0.697058 0.396724 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9632(2) 0.56352(17) 0.36316(12) 0.0308(4) Uani 1 1 d . . . . .
C22 C 1.1233(2) 0.5011(2) 0.36045(14) 0.0393(5) Uani 1 1 d . . . . .
H22A H 1.215322 0.533784 0.347660 0.047 Uiso 1 1 calc R U . . .
C23 C 1.1451(2) 0.3903(2) 0.37688(15) 0.0405(5) Uani 1 1 d . . . . .
H23A H 1.253539 0.347665 0.373704 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0139(2) 0.33875(17) 0.39792(14) 0.0350(4) Uani 1 1 d . . . . .
H24A H 1.033345 0.262490 0.408744 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8538(2) 0.39995(15) 0.40296(12) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.8323(2) 0.15068(13) 0.58896(13) 0.0252(3) Uani 1 1 d . . . . .
C27 C 0.9815(2) 0.06902(14) 0.60321(14) 0.0291(4) Uani 1 1 d . . . . .
H27A H 1.022312 0.055099 0.547766 0.035 Uiso 1 1 calc R U . . .
C28 C 1.0706(2) 0.00783(14) 0.69909(14) 0.0298(4) Uani 1 1 d . . . . .
H28A H 1.173129 -0.048064 0.708842 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0130(2) 0.02664(14) 0.78139(14) 0.0277(3) Uani 1 1 d . . . . .
C30 C 0.8627(2) 0.11010(16) 0.76454(15) 0.0315(4) Uani 1 1 d . . . . .
H30A H 0.821736 0.124262 0.819838 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7722(2) 0.17241(15) 0.66968(15) 0.0299(4) Uani 1 1 d . . . . .
H31A H 0.670630 0.229203 0.659497 0.036 Uiso 1 1 calc R U . . .
C32 C 1.1098(3) -0.04044(16) 0.88541(15) 0.0367(4) Uani 1 1 d . . . . .
H32A H 1.050278 -0.015598 0.933304 0.055 Uiso 1 1 calc R U . . .
H32B H 1.119712 -0.120910 0.907751 0.055 Uiso 1 1 calc R U . . .
H32C H 1.222399 -0.028534 0.882972 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
S1 O2 1.4339(14) . ?
S1 O3 1.4299(13) . ?
S1 N1 1.6354(14) . ?
S1 C10 1.7534(16) . ?
O1 C2 1.224(2) . ?
N1 C9 1.411(2) . ?
N1 H1A 0.84(2) . ?
C1 C5 1.391(2) . ?
C1 C9 1.400(2) . ?
C1 C2 1.465(2) . ?
C2 C3 1.518(2) . ?
C3 C4 1.538(3) . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.391(3) . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(2) . ?
C8 H8A 0.9500 . ?
C10 C15 1.385(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.382(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C16 1.502(2) . ?
C14 C15 1.386(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S2 O6 1.4309(15) . ?
S2 O5 1.4359(14) . ?
S2 N2 1.6314(16) . ?
S2 C26 1.7606(18) . ?
O4 C18 1.221(2) . ?
N2 C25 1.405(2) . ?
N2 H2A 0.86(3) . ?
C17 C21 1.392(2) . ?
C17 C25 1.403(2) . ?
C17 C18 1.467(2) . ?
C18 C19 1.517(2) . ?
C19 C20 1.535(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.503(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.392(3) . ?
C22 C23 1.385(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.395(2) . ?
C24 H24A 0.9500 . ?
C26 C27 1.385(2) . ?
C26 C31 1.394(2) . ?
C27 C28 1.385(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(3) . ?
C29 C32 1.503(3) . ?
C30 C31 1.379(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O2 S1 O3 119.23(8) . . ?
O2 S1 N1 104.43(7) . . ?
O3 S1 N1 108.61(8) . . ?
O2 S1 C10 108.89(8) . . ?
O3 S1 C10 108.28(8) . . ?
N1 S1 C10 106.74(7) . . ?
C9 N1 S1 125.01(12) . . ?
C9 N1 H1A 114.1(16) . . ?
S1 N1 H1A 112.2(16) . . ?
C5 C1 C9 122.48(15) . . ?
C5 C1 C2 110.28(15) . . ?
C9 C1 C2 127.22(15) . . ?
O1 C2 C1 126.00(15) . . ?
O1 C2 C3 126.35(15) . . ?
C1 C2 C3 107.65(14) . . ?
C2 C3 C4 106.27(14) . . ?
C2 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3C 110.5 . . ?
C4 C3 H3C 110.5 . . ?
H3B C3 H3C 108.7 . . ?
C5 C4 C3 104.60(14) . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
C1 C5 C6 119.58(17) . . ?
C1 C5 C4 111.15(15) . . ?
C6 C5 C4 129.27(17) . . ?
C7 C6 C5 117.89(18) . . ?
C7 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
C6 C7 C8 122.95(17) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C9 C8 C7 119.23(17) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C1 117.87(16) . . ?
C8 C9 N1 125.11(16) . . ?
C1 C9 N1 116.98(14) . . ?
C15 C10 C11 121.13(15) . . ?
C15 C10 S1 119.63(12) . . ?
C11 C10 S1 119.12(12) . . ?
C12 C11 C10 119.00(15) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 121.06(16) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C14 C13 C12 118.63(16) . . ?
C14 C13 C16 120.88(17) . . ?
C12 C13 C16 120.49(17) . . ?
C13 C14 C15 121.46(16) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C10 C15 C14 118.70(16) . . ?
C10 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 S2 O5 119.31(9) . . ?
O6 S2 N2 108.90(9) . . ?
O5 S2 N2 104.19(8) . . ?
O6 S2 C26 107.39(8) . . ?
O5 S2 C26 108.95(9) . . ?
N2 S2 C26 107.58(8) . . ?
C25 N2 S2 126.73(13) . . ?
C25 N2 H2A 115.8(17) . . ?
S2 N2 H2A 114.2(17) . . ?
C21 C17 C25 122.12(16) . . ?
C21 C17 C18 110.19(16) . . ?
C25 C17 C18 127.69(15) . . ?
O4 C18 C17 126.20(16) . . ?
O4 C18 C19 126.18(16) . . ?
C17 C18 C19 107.61(15) . . ?
C18 C19 C20 106.07(16) . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 105.02(15) . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C17 C21 C22 119.71(19) . . ?
C17 C21 C20 111.07(16) . . ?
C22 C21 C20 129.21(18) . . ?
C23 C22 C21 118.29(18) . . ?
C23 C22 H22A 120.9 . . ?
C21 C22 H22A 120.9 . . ?
C22 C23 C24 122.48(18) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C25 C24 C23 119.58(19) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C17 C25 C24 117.80(17) . . ?
C17 C25 N2 117.28(15) . . ?
C24 C25 N2 124.93(17) . . ?
C27 C26 C31 120.73(17) . . ?
C27 C26 S2 120.09(13) . . ?
C31 C26 S2 119.13(13) . . ?
C28 C27 C26 119.35(16) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 121.28(16) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 118.07(17) . . ?
C28 C29 C32 121.06(17) . . ?
C30 C29 C32 120.87(17) . . ?
C31 C30 C29 121.67(17) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C26 118.90(16) . . ?
C30 C31 H31A 120.6 . . ?
C26 C31 H31A 120.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 S1 N1 C9 -174.24(13) . . . . ?
O3 S1 N1 C9 57.54(15) . . . . ?
C10 S1 N1 C9 -59.00(15) . . . . ?
C5 C1 C2 O1 177.52(16) . . . . ?
C9 C1 C2 O1 -0.7(3) . . . . ?
C5 C1 C2 C3 -2.09(19) . . . . ?
C9 C1 C2 C3 179.66(16) . . . . ?
O1 C2 C3 C4 -178.21(17) . . . . ?
C1 C2 C3 C4 1.39(19) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C9 C1 C5 C6 0.9(3) . . . . ?
C2 C1 C5 C6 -177.42(16) . . . . ?
C9 C1 C5 C4 -179.70(15) . . . . ?
C2 C1 C5 C4 2.0(2) . . . . ?
C3 C4 C5 C1 -1.0(2) . . . . ?
C3 C4 C5 C6 178.29(19) . . . . ?
C1 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C7 -179.51(19) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C1 0.4(3) . . . . ?
C7 C8 C9 N1 -177.32(16) . . . . ?
C5 C1 C9 C8 -1.0(2) . . . . ?
C2 C1 C9 C8 177.07(16) . . . . ?
C5 C1 C9 N1 176.92(15) . . . . ?
C2 C1 C9 N1 -5.0(2) . . . . ?
S1 N1 C9 C8 -36.1(2) . . . . ?
S1 N1 C9 C1 146.12(13) . . . . ?
O2 S1 C10 C15 -115.12(14) . . . . ?
O3 S1 C10 C15 15.91(16) . . . . ?
N1 S1 C10 C15 132.67(14) . . . . ?
O2 S1 C10 C11 60.98(14) . . . . ?
O3 S1 C10 C11 -167.99(13) . . . . ?
N1 S1 C10 C11 -51.23(15) . . . . ?
C15 C10 C11 C12 1.2(2) . . . . ?
S1 C10 C11 C12 -174.89(13) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C11 C12 C13 C16 179.89(16) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C16 C13 C14 C15 -179.79(17) . . . . ?
C11 C10 C15 C14 -1.0(3) . . . . ?
S1 C10 C15 C14 174.97(13) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
O6 S2 N2 C25 -53.78(18) . . . . ?
O5 S2 N2 C25 177.88(15) . . . . ?
C26 S2 N2 C25 62.32(18) . . . . ?
C21 C17 C18 O4 -179.99(17) . . . . ?
C25 C17 C18 O4 0.9(3) . . . . ?
C21 C17 C18 C19 0.71(19) . . . . ?
C25 C17 C18 C19 -178.42(16) . . . . ?
O4 C18 C19 C20 179.19(18) . . . . ?
C17 C18 C19 C20 -1.51(19) . . . . ?
C18 C19 C20 C21 1.70(19) . . . . ?
C25 C17 C21 C22 -0.1(3) . . . . ?
C18 C17 C21 C22 -179.27(15) . . . . ?
C25 C17 C21 C20 179.61(15) . . . . ?
C18 C17 C21 C20 0.43(19) . . . . ?
C19 C20 C21 C17 -1.36(19) . . . . ?
C19 C20 C21 C22 178.31(18) . . . . ?
C17 C21 C22 C23 1.4(3) . . . . ?
C20 C21 C22 C23 -178.26(17) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C21 C17 C25 C24 -1.3(2) . . . . ?
C18 C17 C25 C24 177.76(16) . . . . ?
C21 C17 C25 N2 178.63(15) . . . . ?
C18 C17 C25 N2 -2.3(3) . . . . ?
C23 C24 C25 C17 1.3(3) . . . . ?
C23 C24 C25 N2 -178.58(17) . . . . ?
S2 N2 C25 C17 -168.55(13) . . . . ?
S2 N2 C25 C24 11.4(3) . . . . ?
O6 S2 C26 C27 2.58(17) . . . . ?
O5 S2 C26 C27 133.11(14) . . . . ?
N2 S2 C26 C27 -114.51(14) . . . . ?
O6 S2 C26 C31 -175.05(14) . . . . ?
O5 S2 C26 C31 -44.52(15) . . . . ?
N2 S2 C26 C31 67.86(15) . . . . ?
C31 C26 C27 C28 0.6(3) . . . . ?
S2 C26 C27 C28 -177.00(13) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C27 C28 C29 C32 179.67(16) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C32 C29 C30 C31 -179.98(16) . . . . ?
C29 C30 C31 C26 0.4(3) . . . . ?
C27 C26 C31 C30 -0.9(2) . . . . ?
S2 C26 C31 C30 176.73(13) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.055


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

