# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2193527'
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 N O4 S2'
_chemical_formula_weight         464.55

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0803(8)
_cell_length_b                   17.2484(18)
_cell_length_c                   16.5592(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.883(4)
_cell_angle_gamma                90
_cell_volume                     2307.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3801
_cell_measurement_theta_min      2.5209
_cell_measurement_theta_max      26.7754

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BURKER D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14540
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             5085
_reflns_number_gt                3538
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1396P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5085
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005

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 0.38163(9) 0.47858(4) 0.62679(5) 0.0396(3) Uani 1 1 d . . . . .
S2 S 0.70310(12) 0.22695(5) 0.60006(5) 0.0504(3) Uani 1 1 d . . . . .
N1 N 0.6714(3) 0.30329(15) 0.54326(15) 0.0421(6) Uani 1 1 d . . . . .
O1 O 0.2529(3) 0.44694(16) 0.57582(14) 0.0563(7) Uani 1 1 d . . . . .
O2 O 0.4153(3) 0.56034(13) 0.62009(15) 0.0540(7) Uani 1 1 d . . . . .
O3 O 0.5551(4) 0.18135(15) 0.59526(18) 0.0714(8) Uani 1 1 d . . . . .
O4 O 0.8566(4) 0.19376(15) 0.57525(17) 0.0677(8) Uani 1 1 d . . . . .
C1 C 0.2001(9) 0.4181(5) 0.9751(3) 0.137(3) Uani 1 1 d . . . . .
H1A H 0.2334 0.3665 0.9896 0.206 Uiso 1 1 calc R U . . .
H1B H 0.2566 0.4548 1.0094 0.206 Uiso 1 1 calc R U . . .
H1C H 0.0828 0.4234 0.9814 0.206 Uiso 1 1 calc R U . . .
C2 C 0.2441(5) 0.4336(3) 0.8875(3) 0.0749(13) Uani 1 1 d . . . . .
C3 C 0.2104(7) 0.5037(3) 0.8501(3) 0.0818(14) Uani 1 1 d . . . . .
H3A H 0.1586 0.5427 0.8790 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2523(6) 0.5168(2) 0.7706(3) 0.0661(11) Uani 1 1 d . . . . .
H4A H 0.2275 0.5640 0.7460 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3311(4) 0.45934(19) 0.72820(19) 0.0412(7) Uani 1 1 d . . . . .
C6 C 0.3617(5) 0.3888(2) 0.7631(2) 0.0676(12) Uani 1 1 d . . . . .
H6A H 0.4125 0.3498 0.7338 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3165(5) 0.3757(3) 0.8424(3) 0.0834(15) Uani 1 1 d . . . . .
H7A H 0.3353 0.3274 0.8656 0.100 Uiso 1 1 calc R U . . .
C8 C 0.5614(3) 0.42387(16) 0.60531(17) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.7148(3) 0.45050(17) 0.62046(18) 0.0346(6) Uani 1 1 d . . . . .
C10 C 0.7568(4) 0.52222(17) 0.6664(2) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.7236(4) 0.5308(2) 0.7472(2) 0.0506(8) Uani 1 1 d . . . . .
H11A H 0.6690 0.4915 0.7746 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7707(5) 0.5973(3) 0.7881(3) 0.0695(11) Uani 1 1 d . . . . .
H12A H 0.7484 0.6023 0.8428 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8500(5) 0.6561(3) 0.7484(3) 0.0786(13) Uani 1 1 d . . . . .
H13A H 0.8806 0.7009 0.7761 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8843(5) 0.6487(3) 0.6677(3) 0.0786(14) Uani 1 1 d . . . . .
H14A H 0.9374 0.6886 0.6407 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8402(5) 0.5821(2) 0.6268(2) 0.0572(9) Uani 1 1 d . . . . .
H15A H 0.8660 0.5768 0.5725 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8635(3) 0.40432(18) 0.59232(18) 0.0388(7) Uani 1 1 d . . . . .
H16A H 0.9439 0.4415 0.5715 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9478(4) 0.3615(2) 0.6635(2) 0.0479(8) Uani 1 1 d . . . . .
H17A H 1.0623 0.3617 0.6702 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7254(4) 0.25900(18) 0.70053(19) 0.0425(7) Uani 1 1 d . . . . .
C19 C 0.6336(4) 0.2218(2) 0.7596(2) 0.0512(9) Uani 1 1 d . . . . .
H19A H 0.5613 0.1821 0.7448 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6482(5) 0.2426(2) 0.8388(2) 0.0619(10) Uani 1 1 d . . . . .
H20A H 0.5860 0.2175 0.8776 0.074 Uiso 1 1 calc R U . . .
C21 C 0.7550(5) 0.3009(2) 0.8608(2) 0.0631(10) Uani 1 1 d . . . . .
H21A H 0.7655 0.3156 0.9147 0.076 Uiso 1 1 calc R U . . .
C22 C 0.8468(5) 0.3378(2) 0.8028(2) 0.0544(9) Uani 1 1 d . . . . .
H22A H 0.9182 0.3774 0.8188 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8378(4) 0.31876(18) 0.72254(19) 0.0425(7) Uani 1 1 d . . . . .
C24 C 0.8159(4) 0.35085(19) 0.52340(19) 0.0436(7) Uani 1 1 d . . . . .
H24A H 0.7909 0.3815 0.4756 0.052 Uiso 1 1 calc R U . . .
H24B H 0.9085 0.3172 0.5114 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5238(4) 0.34989(18) 0.55840(19) 0.0409(7) Uani 1 1 d . . . . .
H25A H 0.4456 0.3190 0.5885 0.049 Uiso 1 1 calc R U . . .
H25B H 0.4719 0.3634 0.5071 0.049 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 1.437(2) . ?
S1 O2 1.441(2) . ?
S1 C5 1.766(3) . ?
S1 C8 1.773(3) . ?
S2 O4 1.432(3) . ?
S2 O3 1.432(3) . ?
S2 N1 1.636(3) . ?
S2 C18 1.760(3) . ?
N1 C25 1.463(4) . ?
N1 C24 1.468(4) . ?
C1 C2 1.522(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.383(7) . ?
C2 C7 1.381(7) . ?
C3 C4 1.383(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(5) . ?
C6 C7 1.387(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.342(4) . ?
C8 C25 1.522(4) . ?
C9 C10 1.488(4) . ?
C9 C16 1.521(4) . ?
C10 C11 1.378(5) . ?
C10 C15 1.401(4) . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C24 1.513(4) . ?
C16 C17 1.541(4) . ?
C16 H16A 0.9800 . ?
C17 C23 1.522(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.394(4) . ?
C18 C23 1.418(4) . ?
C19 C20 1.362(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.379(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.369(5) . ?
C22 H22A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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 O2 117.53(15) . . ?
O1 S1 C5 108.13(15) . . ?
O2 S1 C5 107.69(15) . . ?
O1 S1 C8 105.55(15) . . ?
O2 S1 C8 110.44(13) . . ?
C5 S1 C8 107.04(14) . . ?
O4 S2 O3 119.38(18) . . ?
O4 S2 N1 106.58(15) . . ?
O3 S2 N1 106.68(16) . . ?
O4 S2 C18 108.68(16) . . ?
O3 S2 C18 107.35(16) . . ?
N1 S2 C18 107.67(14) . . ?
C25 N1 C24 112.6(2) . . ?
C25 N1 S2 117.7(2) . . ?
C24 N1 S2 117.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 122.2(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.4 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 S1 121.7(3) . . ?
C4 C5 S1 117.7(3) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C9 C8 C25 124.0(3) . . ?
C9 C8 S1 122.5(2) . . ?
C25 C8 S1 113.0(2) . . ?
C8 C9 C10 125.6(3) . . ?
C8 C9 C16 119.7(3) . . ?
C10 C9 C16 114.7(2) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C9 122.6(3) . . ?
C15 C10 C9 118.8(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C10 120.5(4) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
C24 C16 C9 110.9(2) . . ?
C24 C16 C17 112.9(3) . . ?
C9 C16 C17 111.0(2) . . ?
C24 C16 H16A 107.2 . . ?
C9 C16 H16A 107.2 . . ?
C17 C16 H16A 107.2 . . ?
C23 C17 C16 117.9(3) . . ?
C23 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 S2 118.1(3) . . ?
C23 C18 S2 121.8(2) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 123.0(4) . . ?
C23 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
C22 C23 C18 116.6(3) . . ?
C22 C23 C17 119.0(3) . . ?
C18 C23 C17 124.4(3) . . ?
N1 C24 C16 111.5(2) . . ?
N1 C24 H24A 109.3 . . ?
C16 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C16 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C8 113.0(2) . . ?
N1 C25 H25A 109.0 . . ?
C8 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C8 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?

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
O4 S2 N1 C25 -177.9(2) . . . . ?
O3 S2 N1 C25 53.5(3) . . . . ?
C18 S2 N1 C25 -61.4(2) . . . . ?
O4 S2 N1 C24 -38.3(3) . . . . ?
O3 S2 N1 C24 -166.9(2) . . . . ?
C18 S2 N1 C24 78.1(2) . . . . ?
C7 C2 C3 C4 -2.0(8) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 2.7(6) . . . . ?
C3 C4 C5 S1 179.8(4) . . . . ?
O1 S1 C5 C6 80.8(3) . . . . ?
O2 S1 C5 C6 -151.2(3) . . . . ?
C8 S1 C5 C6 -32.5(3) . . . . ?
O1 S1 C5 C4 -96.3(3) . . . . ?
O2 S1 C5 C4 31.7(3) . . . . ?
C8 S1 C5 C4 150.4(3) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
S1 C5 C6 C7 -178.6(4) . . . . ?
C3 C2 C7 C6 3.1(8) . . . . ?
C1 C2 C7 C6 -178.4(5) . . . . ?
C5 C6 C7 C2 -1.4(7) . . . . ?
O1 S1 C8 C9 158.1(3) . . . . ?
O2 S1 C8 C9 30.1(3) . . . . ?
C5 S1 C8 C9 -86.8(3) . . . . ?
O1 S1 C8 C25 -14.2(2) . . . . ?
O2 S1 C8 C25 -142.2(2) . . . . ?
C5 S1 C8 C25 100.9(2) . . . . ?
C25 C8 C9 C10 -179.7(3) . . . . ?
S1 C8 C9 C10 8.9(4) . . . . ?
C25 C8 C9 C16 -2.0(4) . . . . ?
S1 C8 C9 C16 -173.4(2) . . . . ?
C8 C9 C10 C11 65.0(5) . . . . ?
C16 C9 C10 C11 -112.8(3) . . . . ?
C8 C9 C10 C15 -118.0(4) . . . . ?
C16 C9 C10 C15 64.3(4) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C10 1.5(7) . . . . ?
C11 C10 C15 C14 -1.5(6) . . . . ?
C9 C10 C15 C14 -178.6(4) . . . . ?
C8 C9 C16 C24 22.3(4) . . . . ?
C10 C9 C16 C24 -159.8(3) . . . . ?
C8 C9 C16 C17 -104.1(3) . . . . ?
C10 C9 C16 C17 73.8(3) . . . . ?
C24 C16 C17 C23 -80.3(4) . . . . ?
C9 C16 C17 C23 45.0(4) . . . . ?
O4 S2 C18 C19 -113.9(3) . . . . ?
O3 S2 C18 C19 16.5(3) . . . . ?
N1 S2 C18 C19 131.0(3) . . . . ?
O4 S2 C18 C23 63.5(3) . . . . ?
O3 S2 C18 C23 -166.1(3) . . . . ?
N1 S2 C18 C23 -51.6(3) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
S2 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C18 1.1(5) . . . . ?
C21 C22 C23 C17 -178.3(3) . . . . ?
C19 C18 C23 C22 -1.3(5) . . . . ?
S2 C18 C23 C22 -178.8(2) . . . . ?
C19 C18 C23 C17 178.0(3) . . . . ?
S2 C18 C23 C17 0.6(4) . . . . ?
C16 C17 C23 C22 -122.6(3) . . . . ?
C16 C17 C23 C18 58.0(4) . . . . ?
C25 N1 C24 C16 61.8(3) . . . . ?
S2 N1 C24 C16 -79.7(3) . . . . ?
C9 C16 C24 N1 -51.5(3) . . . . ?
C17 C16 C24 N1 73.9(3) . . . . ?
C24 N1 C25 C8 -39.3(3) . . . . ?
S2 N1 C25 C8 102.1(3) . . . . ?
C9 C8 C25 N1 10.0(4) . . . . ?
S1 C8 C25 N1 -177.87(19) . . . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.203



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2193528'
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 N O4 S2'
_chemical_formula_weight         389.47

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4887(17)
_cell_length_b                   5.6869(4)
_cell_length_c                   14.3647(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.81
_cell_angle_gamma                90
_cell_volume                     1826.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5526
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_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            27575
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.778
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.778
_reflns_number_total             3460
_reflns_number_gt                2120
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3460
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.32951(4) 0.55701(14) -0.00148(5) 0.0505(2) Uani 1 1 d . . . . .
S2 S 0.14861(4) 1.30028(15) 0.12602(8) 0.0663(3) Uani 1 1 d . . . . .
N1 N 0.20527(11) 1.1566(4) 0.1099(2) 0.0550(6) Uani 1 1 d . . . . .
O1 O 0.32172(14) 0.3653(4) -0.06980(17) 0.0740(7) Uani 1 1 d . . . . .
O2 O 0.36179(10) 0.7606(4) -0.01689(17) 0.0610(6) Uani 1 1 d . . . . .
O3 O 0.17370(13) 1.4742(4) 0.1986(3) 0.0858(9) Uani 1 1 d . . . . .
O4 O 0.11196(13) 1.3683(5) 0.0310(2) 0.0935(10) Uani 1 1 d . . . . .
C1 C 0.47078(17) 0.1518(8) 0.3904(3) 0.0759(11) Uani 1 1 d . . . . .
H1A H 0.4649 0.2447 0.4425 0.114 Uiso 1 1 calc R U . . .
H1B H 0.4586 -0.0072 0.3962 0.114 Uiso 1 1 calc R U . . .
H1C H 0.5123 0.1543 0.3942 0.114 Uiso 1 1 calc R U . . .
C2 C 0.43372(13) 0.2523(6) 0.2930(2) 0.0541(7) Uani 1 1 d . . . . .
C3 C 0.43353(15) 0.1538(6) 0.2057(3) 0.0566(8) Uani 1 1 d . . . . .
H3A H 0.4570 0.0221 0.2058 0.068 Uiso 1 1 calc R U . . .
C4 C 0.39930(14) 0.2466(6) 0.1185(2) 0.0529(7) Uani 1 1 d . . . . .
H4A H 0.3993 0.1753 0.0603 0.063 Uiso 1 1 calc R U . . .
C5 C 0.36476(13) 0.4450(5) 0.1159(2) 0.0439(6) Uani 1 1 d . . . . .
C6 C 0.36289(13) 0.5517(5) 0.2040(2) 0.0443(6) Uani 1 1 d . . . . .
C7 C 0.39805(13) 0.4497(6) 0.2901(2) 0.0503(7) Uani 1 1 d . . . . .
H7A H 0.3978 0.5167 0.3491 0.060 Uiso 1 1 calc R U . . .
C8 C 0.32635(13) 0.7525(6) 0.2165(2) 0.0470(6) Uani 1 1 d . . . . .
H8A H 0.3350 0.7986 0.2815 0.056 Uiso 1 1 calc R U . . .
C9 C 0.28378(13) 0.8834(5) 0.1564(2) 0.0470(6) Uani 1 1 d . . . . .
C10 C 0.25701(14) 0.8819(5) 0.0473(2) 0.0494(7) Uani 1 1 d . . . . .
H10A H 0.2787 0.9964 0.0199 0.059 Uiso 1 1 calc R U . . .
C11 C 0.25727(14) 0.6483(6) -0.0032(2) 0.0535(7) Uani 1 1 d . . . . .
H11A H 0.2321 0.6606 -0.0706 0.064 Uiso 1 1 calc R U . . .
H11B H 0.2401 0.5293 0.0285 0.064 Uiso 1 1 calc R U . . .
C12 C 0.19407(15) 0.9761(6) 0.0329(3) 0.0603(8) Uani 1 1 d . . . . .
H12A H 0.1772 1.0443 -0.0316 0.072 Uiso 1 1 calc R U . . .
H12B H 0.1676 0.8540 0.0425 0.072 Uiso 1 1 calc R U . . .
C13 C 0.25152(14) 1.0688(6) 0.1965(3) 0.0559(8) Uani 1 1 d . . . . .
H13A H 0.2338 1.0011 0.2431 0.067 Uiso 1 1 calc R U . . .
H13B H 0.2786 1.1939 0.2282 0.067 Uiso 1 1 calc R U . . .
C14 C 0.10820(13) 1.0974(6) 0.1739(2) 0.0539(7) Uani 1 1 d . . . . .
C15 C 0.12035(16) 1.0768(7) 0.2733(3) 0.0637(9) Uani 1 1 d . . . . .
H15A H 0.1481 1.1759 0.3153 0.076 Uiso 1 1 calc R U . . .
C16 C 0.09106(18) 0.9079(8) 0.3104(3) 0.0762(11) Uani 1 1 d . . . . .
H16A H 0.0989 0.8949 0.3777 0.091 Uiso 1 1 calc R U . . .
C17 C 0.05075(18) 0.7597(9) 0.2499(3) 0.0778(11) Uani 1 1 d . . . . .
H17A H 0.0319 0.6447 0.2758 0.093 Uiso 1 1 calc R U . . .
C18 C 0.03821(16) 0.7811(8) 0.1508(3) 0.0767(11) Uani 1 1 d . . . . .
H18A H 0.0101 0.6819 0.1097 0.092 Uiso 1 1 calc R U . . .
C19 C 0.06677(15) 0.9487(7) 0.1108(3) 0.0671(9) Uani 1 1 d . . . . .
H19A H 0.0585 0.9616 0.0434 0.080 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 1.438(2) . ?
S1 O1 1.441(2) . ?
S1 C5 1.756(3) . ?
S1 C11 1.768(3) . ?
S2 O3 1.427(3) . ?
S2 O4 1.426(3) . ?
S2 N1 1.637(3) . ?
S2 C14 1.762(3) . ?
N1 C13 1.466(4) . ?
N1 C12 1.473(4) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.372(5) . ?
C2 C7 1.394(5) . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.416(4) . ?
C6 C7 1.387(4) . ?
C6 C8 1.472(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.331(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.500(4) . ?
C9 C13 1.511(4) . ?
C10 C11 1.514(4) . ?
C10 C12 1.526(5) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.373(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.363(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?

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 O1 117.89(16) . . ?
O2 S1 C5 108.91(14) . . ?
O1 S1 C5 107.72(14) . . ?
O2 S1 C11 108.09(15) . . ?
O1 S1 C11 106.94(17) . . ?
C5 S1 C11 106.78(14) . . ?
O3 S2 O4 120.33(19) . . ?
O3 S2 N1 106.09(16) . . ?
O4 S2 N1 106.20(16) . . ?
O3 S2 C14 108.66(19) . . ?
O4 S2 C14 108.15(18) . . ?
N1 S2 C14 106.64(14) . . ?
C13 N1 C12 108.4(2) . . ?
C13 N1 S2 118.3(2) . . ?
C12 N1 S2 119.2(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.9(3) . . ?
C3 C2 C1 122.0(3) . . ?
C7 C2 C1 120.1(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 S1 115.0(2) . . ?
C6 C5 S1 124.7(2) . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 C8 115.2(3) . . ?
C5 C6 C8 128.3(3) . . ?
C6 C7 C2 123.5(3) . . ?
C6 C7 H7A 118.2 . . ?
C2 C7 H7A 118.2 . . ?
C9 C8 C6 134.8(3) . . ?
C9 C8 H8A 112.6 . . ?
C6 C8 H8A 112.6 . . ?
C8 C9 C10 131.8(3) . . ?
C8 C9 C13 120.5(3) . . ?
C10 C9 C13 107.6(3) . . ?
C9 C10 C11 116.3(3) . . ?
C9 C10 C12 102.6(3) . . ?
C11 C10 C12 112.9(3) . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C12 C10 H10A 108.2 . . ?
C10 C11 S1 113.3(2) . . ?
C10 C11 H11A 108.9 . . ?
S1 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
S1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C10 101.5(3) . . ?
N1 C12 H12A 111.5 . . ?
C10 C12 H12A 111.5 . . ?
N1 C12 H12B 111.5 . . ?
C10 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
N1 C13 C9 104.0(3) . . ?
N1 C13 H13A 110.9 . . ?
C9 C13 H13A 110.9 . . ?
N1 C13 H13B 110.9 . . ?
C9 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C19 120.4(3) . . ?
C15 C14 S2 119.7(3) . . ?
C19 C14 S2 119.7(3) . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C14 118.5(4) . . ?
C18 C19 H19A 120.8 . . ?
C14 C19 H19A 120.8 . . ?

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
O3 S2 N1 C13 49.6(3) . . . . ?
O4 S2 N1 C13 178.7(3) . . . . ?
C14 S2 N1 C13 -66.1(3) . . . . ?
O3 S2 N1 C12 -175.1(3) . . . . ?
O4 S2 N1 C12 -45.9(3) . . . . ?
C14 S2 N1 C12 69.2(3) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 S1 174.0(2) . . . . ?
O2 S1 C5 C4 -102.9(2) . . . . ?
O1 S1 C5 C4 26.0(3) . . . . ?
C11 S1 C5 C4 140.6(2) . . . . ?
O2 S1 C5 C6 72.8(3) . . . . ?
O1 S1 C5 C6 -158.2(3) . . . . ?
C11 S1 C5 C6 -43.7(3) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
S1 C5 C6 C7 -174.1(2) . . . . ?
C4 C5 C6 C8 -175.8(3) . . . . ?
S1 C5 C6 C8 8.6(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C8 C6 C7 C2 177.3(3) . . . . ?
C3 C2 C7 C6 -0.4(5) . . . . ?
C1 C2 C7 C6 -179.9(3) . . . . ?
C7 C6 C8 C9 -172.7(3) . . . . ?
C5 C6 C8 C9 4.5(6) . . . . ?
C6 C8 C9 C10 -2.7(6) . . . . ?
C6 C8 C9 C13 174.9(3) . . . . ?
C8 C9 C10 C11 28.4(5) . . . . ?
C13 C9 C10 C11 -149.5(3) . . . . ?
C8 C9 C10 C12 152.1(3) . . . . ?
C13 C9 C10 C12 -25.7(3) . . . . ?
C9 C10 C11 S1 -70.0(3) . . . . ?
C12 C10 C11 S1 171.8(2) . . . . ?
O2 S1 C11 C10 -39.2(3) . . . . ?
O1 S1 C11 C10 -167.1(2) . . . . ?
C5 S1 C11 C10 77.8(2) . . . . ?
C13 N1 C12 C10 -37.9(3) . . . . ?
S2 N1 C12 C10 -177.2(2) . . . . ?
C9 C10 C12 N1 37.9(3) . . . . ?
C11 C10 C12 N1 163.9(2) . . . . ?
C12 N1 C13 C9 21.9(3) . . . . ?
S2 N1 C13 C9 161.7(2) . . . . ?
C8 C9 C13 N1 -174.9(3) . . . . ?
C10 C9 C13 N1 3.3(3) . . . . ?
O3 S2 C14 C15 -21.0(3) . . . . ?
O4 S2 C14 C15 -153.2(3) . . . . ?
N1 S2 C14 C15 92.9(3) . . . . ?
O3 S2 C14 C19 163.0(3) . . . . ?
O4 S2 C14 C19 30.8(3) . . . . ?
N1 S2 C14 C19 -83.1(3) . . . . ?
C19 C14 C15 C16 -0.2(5) . . . . ?
S2 C14 C15 C16 -176.1(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C18 C19 C14 -0.8(6) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
S2 C14 C19 C18 176.2(3) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.040



