# 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. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2387352'
loop_
_audit_author_name
_audit_author_address
'Zhenyu An'
;Ningxia Medical University
China
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 N2 O2 S3'
_chemical_formula_sum            'C20 H24 N2 O2 S3'
_chemical_formula_weight         420.59
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.633
_cell_length_b                   6.426
_cell_length_c                   22.103
_cell_angle_alpha                90
_cell_angle_beta                 107.26
_cell_angle_gamma                90
_cell_volume                     2120.5
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      71.05
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 39320 reflections, Rint = 0.1527
 (21762 with I > 3sig(I), Rint = 0.1401)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4168
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.342
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3567
_reflns_number_total             4168
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1215
_refine_ls_restrained_S_all      1.054
_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)+(0.0100P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C15(H15), C11(H11),
 C12(H12), N1(H1)
2.d Fitted hexagon refined as free rotating group:
 C7(C2,C3,C4,C5,C6), C13(C14,C15,C10,C11,C12)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
C1 C 0.3244(9) 1.047(2) 0.4627(6) 0.123(5) Uani 1 1 d . . . . .
H1A H 0.2707 0.9819 0.4659 0.184 Uiso 1 1 calc R U . . .
H1B H 0.3092 1.1719 0.4379 0.184 Uiso 1 1 calc R U . . .
H1C H 0.3622 1.0815 0.5043 0.184 Uiso 1 1 calc R U . . .
C7 C 0.4010(4) 0.9736(7) 0.3812(3) 0.077(2) Uani 1 1 d G . . . .
H7 H 0.3882 1.1094 0.3668 0.092 Uiso 1 1 calc R U . . .
C2 C 0.3730(4) 0.9010(9) 0.4314(3) 0.077(3) Uani 1 1 d G . . . .
C3 C 0.3922(4) 0.6980(10) 0.4529(2) 0.089(3) Uani 1 1 d G . . . .
H3 H 0.3734 0.6494 0.4865 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4394(4) 0.5675(7) 0.4240(3) 0.073(2) Uani 1 1 d G . . . .
H4 H 0.4522 0.4317 0.4384 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4674(3) 0.6401(7) 0.3738(2) 0.0571(18) Uani 1 1 d G . . . .
C6 C 0.4482(4) 0.8431(8) 0.3524(2) 0.074(2) Uani 1 1 d G . . . .
H6 H 0.4670 0.8917 0.3187 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6749(4) 0.6981(13) 0.3822(3) 0.0575(18) Uani 1 1 d . . . . .
H8A H 0.6793 0.6106 0.4188 0.069 Uiso 1 1 calc R U . . .
H8B H 0.6559 0.8357 0.3910 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7653(5) 0.7119(11) 0.3705(4) 0.0566(18) Uani 1 1 d . . . . .
H9 H 0.7839 0.5718 0.3621 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7690(4) 1.1040(10) 0.2146(3) 0.090(3) Uani 1 1 d G . . . .
H13 H 0.7695 1.1884 0.1806 0.108 Uiso 1 1 calc R U . . .
C14 C 0.7393(4) 1.1829(6) 0.2634(3) 0.076(2) Uani 1 1 d G . . . .
H14 H 0.7200 1.3202 0.2620 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7386(3) 1.0567(8) 0.3143(2) 0.068(2) Uani 1 1 d G . . . .
H15 H 0.7188 1.1096 0.3470 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7675(3) 0.8516(7) 0.3165(2) 0.0606(19) Uani 1 1 d G . . . .
C11 C 0.7972(4) 0.7726(7) 0.2677(3) 0.077(2) Uani 1 1 d G . . . .
H11 H 0.8165 0.6354 0.2691 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7979(4) 0.8988(10) 0.2167(3) 0.095(3) Uani 1 1 d G . . . .
H12 H 0.8177 0.8460 0.1841 0.114 Uiso 1 1 calc R U . . .
C16 C 0.8702(5) 0.6017(11) 0.4959(4) 0.0553(17) Uani 1 1 d . . . . .
C17 C 0.9533(5) 0.5126(15) 0.6045(4) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.9852 0.3990 0.5920 0.089 Uiso 1 1 calc R U . . .
H17B H 0.9038 0.4559 0.6174 0.089 Uiso 1 1 calc R U . . .
C18 C 1.0157(7) 0.6382(19) 0.6580(5) 0.101(4) Uani 1 1 d . . . . .
H18A H 1.0101 0.5956 0.6988 0.122 Uiso 1 1 calc R U . . .
H18B H 1.0776 0.6218 0.6584 0.122 Uiso 1 1 calc R U . . .
C19 C 0.9852(8) 0.8588(16) 0.6433(4) 0.091(3) Uani 1 1 d . . . . .
H19A H 1.0344 0.9546 0.6604 0.109 Uiso 1 1 calc R U . . .
H19B H 0.9374 0.8916 0.6614 0.109 Uiso 1 1 calc R U . . .
C20 C 0.9519(6) 0.8741(14) 0.5712(4) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.9033 0.9735 0.5574 0.086 Uiso 1 1 calc R U . . .
H20B H 0.9998 0.9136 0.5539 0.086 Uiso 1 1 calc R U . . .
N1 N 0.6084(4) 0.6095(10) 0.3257(3) 0.0590(15) Uani 1 1 d . . . . .
H1 H 0.6130 0.6290 0.2883 0.071 Uiso 1 1 calc R U . . .
N2 N 0.9210(4) 0.6615(10) 0.5527(3) 0.0607(16) Uani 1 1 d . . . . .
O1 O 0.4707(3) 0.4244(9) 0.2749(2) 0.0694(15) Uani 1 1 d . . . . .
O2 O 0.5636(4) 0.3104(9) 0.3796(3) 0.0749(16) Uani 1 1 d . . . . .
S1 S 0.52670(12) 0.4748(3) 0.33657(9) 0.0583(5) Uani 1 1 d . . . . .
S2 S 0.84709(13) 0.8146(3) 0.44123(10) 0.0632(5) Uani 1 1 d . . . . .
S3 S 0.83583(18) 0.3612(3) 0.47667(12) 0.0807(7) Uani 1 1 d . . . . .


_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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.499(11) . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 S1 1.765(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(9) . ?
C8 N1 1.483(9) . ?
C9 H9 0.9800 . ?
C9 C10 1.502(8) . ?
C9 S2 1.825(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C16 N2 1.328(9) . ?
C16 S2 1.790(8) . ?
C16 S3 1.650(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.522(13) . ?
C17 N2 1.463(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.500(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.527(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N2 1.466(10) . ?
N1 H1 0.8600 . ?
N1 S1 1.619(6) . ?
O1 S1 1.422(5) . ?
O2 S1 1.424(6) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C2 C1 118.7(7) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 C1 121.3(7) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 S1 120.3(3) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 S1 119.7(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.6(6) . . ?
C8 C9 H9 108.8 . . ?
C8 C9 S2 109.0(5) . . ?
C10 C9 C8 114.5(6) . . ?
C10 C9 H9 108.8 . . ?
C10 C9 S2 106.8(4) . . ?
S2 C9 H9 108.8 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C10 C15 H15 120.0 . . ?
C15 C10 C9 120.6(5) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 C9 119.3(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
N2 C16 S2 111.2(5) . . ?
N2 C16 S3 124.9(6) . . ?
S3 C16 S2 123.8(5) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
N2 C17 H17A 110.8 . . ?
N2 C17 H17B 110.8 . . ?
N2 C17 C18 104.7(8) . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 C17 104.1(7) . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C18 C19 C20 106.0(9) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
N2 C20 C19 102.3(7) . . ?
N2 C20 H20A 111.3 . . ?
N2 C20 H20B 111.3 . . ?
C8 N1 H1 121.1 . . ?
C8 N1 S1 117.9(5) . . ?
S1 N1 H1 121.1 . . ?
C16 N2 C17 121.4(7) . . ?
C16 N2 C20 126.0(7) . . ?
C17 N2 C20 112.5(7) . . ?
N1 S1 C5 107.1(3) . . ?
O1 S1 C5 108.9(3) . . ?
O1 S1 N1 105.5(3) . . ?
O1 S1 O2 118.9(4) . . ?
O2 S1 C5 107.5(3) . . ?
O2 S1 N1 108.3(3) . . ?
C16 S2 C9 104.6(4) . . ?

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
C1 C2 C3 C4 -178.3(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 S1 -179.5(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 S1 N1 -136.6(4) . . . . ?
C4 C5 S1 O1 109.7(4) . . . . ?
C4 C5 S1 O2 -20.4(4) . . . . ?
C6 C7 C2 C1 178.3(8) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C5 S1 N1 43.8(4) . . . . ?
C6 C5 S1 O1 -69.8(4) . . . . ?
C6 C5 S1 O2 160.1(4) . . . . ?
C8 C9 C10 C15 54.0(7) . . . . ?
C8 C9 C10 C11 -124.8(6) . . . . ?
C8 C9 S2 C16 75.4(6) . . . . ?
C8 N1 S1 C5 59.7(6) . . . . ?
C8 N1 S1 O1 175.6(6) . . . . ?
C8 N1 S1 O2 -56.0(6) . . . . ?
C9 C8 N1 S1 149.6(5) . . . . ?
C9 C10 C11 C12 178.7(5) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C15 C10 C9 -178.7(5) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 C9 S2 C16 -160.4(4) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C17 C18 C19 C20 -32.7(11) . . . . ?
C18 C17 N2 C16 174.3(7) . . . . ?
C18 C17 N2 C20 -5.0(10) . . . . ?
C18 C19 C20 N2 29.0(10) . . . . ?
C19 C20 N2 C16 166.0(8) . . . . ?
C19 C20 N2 C17 -14.7(10) . . . . ?
N1 C8 C9 C10 61.9(8) . . . . ?
N1 C8 C9 S2 -178.5(5) . . . . ?
N2 C16 S2 C9 -172.4(5) . . . . ?
N2 C17 C18 C19 23.1(11) . . . . ?
S1 C5 C6 C7 179.6(4) . . . . ?
S2 C9 C10 C15 -66.9(5) . . . . ?
S2 C9 C10 C11 114.4(4) . . . . ?
S2 C16 N2 C17 -176.4(6) . . . . ?
S2 C16 N2 C20 2.8(10) . . . . ?
S3 C16 N2 C17 1.2(10) . . . . ?
S3 C16 N2 C20 -179.5(6) . . . . ?
S3 C16 S2 C9 9.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2387353'
loop_
_audit_author_name
_audit_author_address
'Zhenyu An'
;Ningxia Medical University
China
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_1_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01163 Ang.  
RESPONSE: This is caused by the poor quality of the sample as it is twinned.
;
# end Validation Reply Form

_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N O2 S3'
_chemical_formula_sum            'C21 H25 N O2 S3'
_chemical_formula_weight         419.60
_chemical_absolute_configuration AD
_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           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                   8.5935(6)
_cell_length_b                   10.1780(7)
_cell_length_c                   12.7412(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.937(4)
_cell_angle_gamma                90
_cell_volume                     1060.24(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    319
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      41.00
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   0.586
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 16131 reflections, Rint = 0.1838
 (5220 with I > 3sig(I), Rint = 0.1529)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1963
_diffrn_reflns_point_group_measured_fraction_full 0.526
_diffrn_reflns_point_group_measured_fraction_max 0.526
_diffrn_reflns_theta_full        66.437
_diffrn_reflns_theta_max         66.437
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1486
_reflns_number_total             1963
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.094
_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)+(0.1855P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2594
_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. Restrained distances
 N1-C1 = N1-C4
 1.46 with sigma of 0.01
 C2-C1 = C3-C2 = C4-C3 = C7-C6 = C7-C14 = C8-C7
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C17(H17), C16(H16), C20(H20),
 C19(H19)
4.d Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,C8), C18(C17,C16,C15,C20,C19)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
C1 C 0.6323(16) 0.4018(12) -0.0029(10) 0.126(4) Uani 1 1 d D . . . .
H1A H 0.6334 0.3146 0.0280 0.151 Uiso 1 1 calc R U . . .
H1B H 0.5388 0.4090 -0.0689 0.151 Uiso 1 1 calc R U . . .
C2 C 0.7901(18) 0.4281(17) -0.0292(16) 0.178(6) Uani 1 1 d D U . . .
H2A H 0.7702 0.4311 -0.1083 0.213 Uiso 1 1 calc R U . . .
H2B H 0.8699 0.3599 0.0018 0.213 Uiso 1 1 calc R U . . .
C3 C 0.8514(18) 0.5613(16) 0.0231(11) 0.149(5) Uani 1 1 d D U . . .
H3A H 0.8346 0.6277 -0.0340 0.179 Uiso 1 1 calc R U . . .
H3B H 0.9675 0.5563 0.0622 0.179 Uiso 1 1 calc R U . . .
C4 C 0.7581(13) 0.5985(13) 0.1029(9) 0.124(4) Uani 1 1 d D . . . .
H4A H 0.8270 0.5910 0.1789 0.149 Uiso 1 1 calc R U . . .
H4B H 0.7160 0.6874 0.0897 0.149 Uiso 1 1 calc R U . . .
C5 C 0.5011(11) 0.5036(12) 0.1213(7) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.3382(12) 0.6248(9) 0.2536(7) 0.100(2) Uani 1 1 d D . . . .
H6A H 0.3087 0.7114 0.2729 0.120 Uiso 1 1 calc R U . . .
H6B H 0.2490 0.5935 0.1915 0.120 Uiso 1 1 calc R U . . .
C7 C 0.3563(8) 0.5324(7) 0.3517(6) 0.090(2) Uani 1 1 d D . . . .
H7 H 0.3974 0.4479 0.3344 0.108 Uiso 1 1 calc R U . . .
C13 C 0.1142(7) 0.6031(5) 0.4151(6) 0.102(2) Uani 1 1 d G . . . .
H13 H 0.1630 0.6848 0.4345 0.122 Uiso 1 1 calc R U . . .
C12 C -0.0354(7) 0.5760(6) 0.4310(7) 0.115(3) Uani 1 1 d G . . . .
H12 H -0.0867 0.6395 0.4612 0.138 Uiso 1 1 calc R U . . .
C11 C -0.1083(7) 0.4538(7) 0.4019(7) 0.121(3) Uani 1 1 d G . . . .
H11 H -0.2084 0.4357 0.4126 0.145 Uiso 1 1 calc R U . . .
C10 C -0.0316(8) 0.3589(6) 0.3568(7) 0.118(3) Uani 1 1 d G . . . .
H10 H -0.0804 0.2772 0.3373 0.142 Uiso 1 1 calc R U . . .
C9 C 0.1180(7) 0.3861(5) 0.3408(6) 0.104(3) Uani 1 1 d G . . . .
H9 H 0.1694 0.3225 0.3106 0.125 Uiso 1 1 calc R U . . .
C8 C 0.1909(5) 0.5082(5) 0.3700(5) 0.0883(18) Uani 1 1 d DG . . . .
C14 C 0.4833(8) 0.5895(6) 0.4512(6) 0.0745(16) Uani 1 1 d D . . . .
H14A H 0.4344 0.6659 0.4739 0.089 Uiso 1 1 calc R U . . .
H14B H 0.5722 0.6213 0.4261 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2102(8) 0.5159(8) 0.7594(6) 0.120(4) Uani 1 1 d G . . . .
C17 C 0.2036(7) 0.4125(7) 0.6869(6) 0.117(3) Uani 1 1 d G . . . .
H17 H 0.1245 0.3475 0.6779 0.140 Uiso 1 1 calc R U . . .
C16 C 0.3151(8) 0.4062(5) 0.6279(5) 0.098(2) Uani 1 1 d G . . . .
H16 H 0.3107 0.3370 0.5794 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4333(7) 0.5034(7) 0.6414(5) 0.092(2) Uani 1 1 d G . . . .
C20 C 0.4399(8) 0.6068(6) 0.7139(6) 0.112(3) Uani 1 1 d G . . . .
H20 H 0.5190 0.6719 0.7229 0.134 Uiso 1 1 calc R U . . .
C19 C 0.3284(9) 0.6131(7) 0.7729(5) 0.136(5) Uani 1 1 d G . . . .
H19 H 0.3328 0.6823 0.8214 0.163 Uiso 1 1 calc R U . . .
C21 C 0.0858(18) 0.531(3) 0.8241(12) 0.175(8) Uani 1 1 d . . . . .
H21A H -0.0137 0.4860 0.7855 0.262 Uiso 1 1 calc R U . . .
H21B H 0.0631 0.6224 0.8305 0.262 Uiso 1 1 calc R U . . .
H21C H 0.1306 0.4936 0.8963 0.262 Uiso 1 1 calc R U . . .
N1 N 0.6256(9) 0.5026(8) 0.0777(6) 0.102(2) Uani 1 1 d D . . . .
O1 O 0.5784(8) 0.3718(6) 0.5262(6) 0.1032(18) Uani 1 1 d . . . . .
O2 O 0.7116(8) 0.5740(8) 0.6202(6) 0.112(2) Uani 1 1 d . . . . .
S1 S 0.3515(4) 0.3933(3) 0.0954(3) 0.1186(9) Uani 1 1 d . . . . .
S2 S 0.5167(3) 0.6390(3) 0.2115(2) 0.1033(8) Uani 1 1 d . . . . .
S3 S 0.5642(2) 0.5031(2) 0.56026(18) 0.0881(6) Uani 1 1 d . . . . .


_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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.517(10) . ?
C1 N1 1.465(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N1 1.459(8) . ?
C5 N1 1.348(10) . ?
C5 S1 1.662(11) . ?
C5 S2 1.773(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.534(8) . ?
C6 S2 1.780(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.529(6) . ?
C7 C14 1.511(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 S3 1.610(7) . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C18 C21 1.545(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C20 1.3900 . ?
C15 S3 1.747(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O1 S3 1.421(7) . ?
O2 S3 1.453(7) . ?

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
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C2 C1 N1 105.2(10) . . ?
N1 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C1 C2 C3 105.8(12) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.2(12) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
N1 C4 C3 102.9(9) . . ?
N1 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
N1 C5 S1 125.2(8) . . ?
N1 C5 S2 111.2(7) . . ?
S1 C5 S2 123.6(5) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C7 C6 S2 114.5(6) . . ?
S2 C6 H6A 108.6 . . ?
S2 C6 H6B 108.6 . . ?
C6 C7 H7 108.0 . . ?
C6 C7 C8 110.9(6) . . ?
C8 C7 H7 108.0 . . ?
C14 C7 C6 108.3(6) . . ?
C14 C7 H7 108.0 . . ?
C14 C7 C8 113.5(6) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C13 C8 C7 122.2(4) . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 C13 120.0 . . ?
C7 C14 H14A 107.0 . . ?
C7 C14 H14B 107.0 . . ?
C7 C14 S3 121.5(5) . . ?
H14A C14 H14B 106.7 . . ?
S3 C14 H14A 107.0 . . ?
S3 C14 H14B 107.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 122.4(12) . . ?
C19 C18 C21 117.6(12) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 S3 120.3(4) . . ?
C20 C15 C16 120.0 . . ?
C20 C15 S3 119.5(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 N1 C1 115.2(7) . . ?
C5 N1 C1 120.1(8) . . ?
C5 N1 C4 124.7(7) . . ?
C5 S2 C6 103.4(4) . . ?
C14 S3 C15 108.9(4) . . ?
O1 S3 C14 107.7(4) . . ?
O1 S3 C15 108.3(3) . . ?
O1 S3 O2 118.9(4) . . ?
O2 S3 C14 104.9(4) . . ?
O2 S3 C15 107.7(4) . . ?

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
C1 C2 C3 C4 13.9(19) . . . . ?
C2 C1 N1 C4 3.6(16) . . . . ?
C2 C1 N1 C5 -177.7(12) . . . . ?
C2 C3 C4 N1 -11.4(16) . . . . ?
C3 C4 N1 C1 4.8(15) . . . . ?
C3 C4 N1 C5 -173.8(11) . . . . ?
C6 C7 C8 C13 -73.7(7) . . . . ?
C6 C7 C8 C9 106.9(7) . . . . ?
C6 C7 C14 S3 -165.3(6) . . . . ?
C7 C6 S2 C5 85.1(7) . . . . ?
C7 C14 S3 C15 -82.7(6) . . . . ?
C7 C14 S3 O1 34.6(7) . . . . ?
C7 C14 S3 O2 162.2(6) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C8 C7 -179.4(6) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 179.4(6) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C8 C7 C14 S3 71.1(8) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C14 C7 C8 C13 48.5(8) . . . . ?
C14 C7 C8 C9 -130.9(6) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C17 C16 C15 S3 -175.3(5) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 S3 C14 90.9(4) . . . . ?
C16 C15 S3 O1 -26.0(5) . . . . ?
C16 C15 S3 O2 -155.8(5) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C15 S3 C14 -84.3(4) . . . . ?
C20 C15 S3 O1 158.8(4) . . . . ?
C20 C15 S3 O2 28.9(5) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C21 C18 C17 C16 177.7(10) . . . . ?
C21 C18 C19 C20 -177.8(9) . . . . ?
N1 C1 C2 C3 -10.4(18) . . . . ?
N1 C5 S2 C6 177.5(7) . . . . ?
S1 C5 N1 C1 2.8(14) . . . . ?
S1 C5 N1 C4 -178.7(9) . . . . ?
S1 C5 S2 C6 -2.7(7) . . . . ?
S2 C5 N1 C1 -177.4(9) . . . . ?
S2 C5 N1 C4 1.2(13) . . . . ?
S2 C6 C7 C8 -170.6(6) . . . . ?
S2 C6 C7 C14 64.2(8) . . . . ?
S3 C15 C20 C19 175.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
