# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2180150'
loop_
_audit_author_name
_audit_author_address
'Da-Ming Du'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(S)-4-(p-Tolyl)-1-tosyl-3,4-dihydrobenzo[4,5]thieno[2,3-b]pyridin-2(1H)-one
_chemical_name_common            ?
_chemical_melting_point          472-473
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 N O3 S2'
_chemical_formula_weight         447.55

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   6.4600(17)
_cell_length_b                   13.975(4)
_cell_length_c                   24.315(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2195.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2659
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      19.91

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25109
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_full        25.117
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3905
_reflns_number_gt                2087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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)+(0.0892P)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_abs_structure_details 
;
 Flack x determined using 629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3905
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_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
C1 C 0.8762(8) 0.5171(3) 0.7654(2) 0.052(2) Uani 1 1 d G . . . .
C6 C 0.7986(6) 0.4266(4) 0.75379(18) 0.046(2) Uani 1 1 d G . . . .
C5 C 0.8920(9) 0.3460(3) 0.7763(2) 0.054(2) Uani 1 1 d G . . . .
H5 H 0.8400 0.2854 0.7685 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0631(9) 0.3559(4) 0.8105(2) 0.068(2) Uani 1 1 d G . . . .
H4 H 1.1256 0.3020 0.8256 0.082 Uiso 1 1 calc R U . . .
C3 C 1.1408(7) 0.4464(5) 0.8221(2) 0.081(3) Uani 1 1 d G . . . .
H3 H 1.2553 0.4531 0.8450 0.098 Uiso 1 1 calc R U . . .
C2 C 1.0474(9) 0.5270(4) 0.7996(3) 0.074(3) Uani 1 1 d G . . . .
H2 H 1.0994 0.5876 0.8074 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6272(11) 0.4315(6) 0.7153(3) 0.0413(19) Uani 1 1 d . . . . .
C8 C 0.5828(11) 0.5222(6) 0.7014(3) 0.0430(19) Uani 1 1 d . . . . .
C9 C 0.3008(11) 0.4703(6) 0.6417(4) 0.052(2) Uani 1 1 d . . . . .
C10 C 0.2966(11) 0.3820(6) 0.6757(3) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.2288 0.3315 0.6551 0.065 Uiso 1 1 calc R U . . .
H10B H 0.2147 0.3939 0.7085 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5122(11) 0.3475(6) 0.6931(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.4943 0.3015 0.7232 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6236(8) 0.2957(4) 0.64597(19) 0.048(2) Uani 1 1 d G . . . .
C17 C 0.5594(8) 0.2041(4) 0.6316(2) 0.071(3) Uani 1 1 d G . . . .
H17 H 0.4504 0.1754 0.6503 0.085 Uiso 1 1 calc R U . . .
C16 C 0.6583(10) 0.1554(3) 0.5892(3) 0.085(3) Uani 1 1 d G . . . .
H16 H 0.6153 0.0942 0.5796 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8213(9) 0.1984(4) 0.5612(2) 0.063(3) Uani 1 1 d G . . . .
C14 C 0.8854(7) 0.2899(4) 0.5756(2) 0.066(2) Uani 1 1 d G . . . .
H14 H 0.9945 0.3186 0.5568 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7866(8) 0.3386(3) 0.6180(2) 0.056(2) Uani 1 1 d G . . . .
H13 H 0.8296 0.3999 0.6276 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9294(17) 0.1439(8) 0.5144(4) 0.106(4) Uani 1 1 d . . . . .
H18A H 0.8998 0.1747 0.4800 0.159 Uiso 1 1 calc R U . . .
H18B H 0.8797 0.0792 0.5134 0.159 Uiso 1 1 calc R U . . .
H18C H 1.0761 0.1438 0.5206 0.159 Uiso 1 1 calc R U . . .
C19 C 0.5335(7) 0.6351(4) 0.56860(18) 0.045(2) Uani 1 1 d G . . . .
C20 C 0.7367(8) 0.6024(4) 0.56890(19) 0.065(2) Uani 1 1 d G . . . .
H20 H 0.8041 0.5916 0.6021 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8393(6) 0.5860(4) 0.5195(2) 0.067(3) Uani 1 1 d G . . . .
H21 H 0.9753 0.5641 0.5197 0.081 Uiso 1 1 calc R U . . .
C22 C 0.7386(8) 0.6021(4) 0.46989(19) 0.062(2) Uani 1 1 d G . . . .
C23 C 0.5353(8) 0.6348(4) 0.46959(18) 0.062(2) Uani 1 1 d G . . . .
H23 H 0.4679 0.6456 0.4364 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4328(6) 0.6512(4) 0.5189(2) 0.056(2) Uani 1 1 d G . . . .
H24 H 0.2968 0.6731 0.5187 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8438(15) 0.5816(7) 0.4155(4) 0.087(3) Uani 1 1 d . . . . .
H25A H 0.9908 0.5885 0.4196 0.130 Uiso 1 1 calc R U . . .
H25B H 0.7949 0.6259 0.3882 0.130 Uiso 1 1 calc R U . . .
H25C H 0.8122 0.5175 0.4041 0.130 Uiso 1 1 calc R U . . .
N1 N 0.4231(9) 0.5470(4) 0.6635(2) 0.0441(15) Uani 1 1 d . . . . .
O1 O 0.1967(7) 0.6746(4) 0.6218(2) 0.0596(15) Uani 1 1 d . . . . .
O2 O 0.5302(8) 0.7167(4) 0.6642(2) 0.0633(16) Uani 1 1 d . . . . .
O3 O 0.2061(8) 0.4810(4) 0.5992(2) 0.0601(16) Uani 1 1 d . . . . .
S1 S 0.7422(3) 0.60772(15) 0.73292(9) 0.0585(7) Uani 1 1 d . . . . .
S2 S 0.4089(3) 0.65354(15) 0.63074(9) 0.0510(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 C6 1.3900 . ?
C1 C2 1.3900 . ?
C1 S1 1.727(5) . ?
C6 C5 1.3900 . ?
C6 C7 1.451(8) . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C7 C8 1.342(10) . ?
C7 C11 1.491(10) . ?
C8 N1 1.427(9) . ?
C8 S1 1.754(7) . ?
C9 O3 1.209(9) . ?
C9 N1 1.434(9) . ?
C9 C10 1.487(11) . ?
C10 C11 1.534(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.534(8) . ?
C11 H11 0.9800 . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C16 C15 1.3900 . ?
C16 H16 0.9300 . ?
C15 C14 1.3900 . ?
C15 C18 1.536(10) . ?
C14 C13 1.3900 . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C19 S2 1.731(5) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 C25 1.515(9) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 S2 1.691(6) . ?
O1 S2 1.419(5) . ?
O2 S2 1.435(5) . ?

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
C6 C1 C2 120.0 . . ?
C6 C1 S1 113.2(3) . . ?
C2 C1 S1 126.8(3) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 128.6(5) . . ?
C1 C6 C7 111.3(5) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C8 C7 C6 111.7(6) . . ?
C8 C7 C11 123.1(7) . . ?
C6 C7 C11 125.1(7) . . ?
C7 C8 N1 123.2(7) . . ?
C7 C8 S1 114.1(6) . . ?
N1 C8 S1 122.7(6) . . ?
O3 C9 N1 120.2(8) . . ?
O3 C9 C10 124.7(7) . . ?
N1 C9 C10 115.2(7) . . ?
C9 C10 C11 113.5(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C7 C11 C10 107.7(6) . . ?
C7 C11 C12 114.1(5) . . ?
C10 C11 C12 111.6(6) . . ?
C7 C11 H11 107.7 . . ?
C10 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C17 C12 C13 120.0 . . ?
C17 C12 C11 118.8(4) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C17 C16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 120.4(6) . . ?
C16 C15 C18 119.6(6) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 S2 118.9(3) . . ?
C24 C19 S2 121.1(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C25 121.2(5) . . ?
C23 C22 C25 118.8(5) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 N1 C9 117.1(6) . . ?
C8 N1 S2 123.9(5) . . ?
C9 N1 S2 117.0(5) . . ?
C1 S1 C8 89.7(3) . . ?
O1 S2 O2 119.2(3) . . ?
O1 S2 N1 107.9(3) . . ?
O2 S2 N1 104.2(3) . . ?
O1 S2 C19 110.3(3) . . ?
O2 S2 C19 109.5(3) . . ?
N1 S2 C19 104.7(3) . . ?

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
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 179.1(4) . . . . ?
C2 C1 C6 C7 -177.1(4) . . . . ?
S1 C1 C6 C7 2.0(5) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C4 176.5(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -178.9(5) . . . . ?
C5 C6 C7 C8 -178.1(5) . . . . ?
C1 C6 C7 C8 -1.4(7) . . . . ?
C5 C6 C7 C11 1.6(9) . . . . ?
C1 C6 C7 C11 178.4(6) . . . . ?
C6 C7 C8 N1 178.9(5) . . . . ?
C11 C7 C8 N1 -0.8(11) . . . . ?
C6 C7 C8 S1 0.2(8) . . . . ?
C11 C7 C8 S1 -179.6(5) . . . . ?
O3 C9 C10 C11 132.2(8) . . . . ?
N1 C9 C10 C11 -49.7(9) . . . . ?
C8 C7 C11 C10 -24.4(9) . . . . ?
C6 C7 C11 C10 155.8(6) . . . . ?
C8 C7 C11 C12 100.1(8) . . . . ?
C6 C7 C11 C12 -79.7(8) . . . . ?
C9 C10 C11 C7 48.2(9) . . . . ?
C9 C10 C11 C12 -77.8(8) . . . . ?
C7 C11 C12 C17 163.9(5) . . . . ?
C10 C11 C12 C17 -73.7(6) . . . . ?
C7 C11 C12 C13 -15.8(8) . . . . ?
C10 C11 C12 C13 106.6(6) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C11 C12 C17 C16 -179.7(5) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C16 C15 C18 180.0(7) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C18 C15 C14 C13 180.0(7) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C14 179.7(5) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
S2 C19 C20 C21 179.2(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C25 -177.9(7) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C25 C22 C23 C24 177.9(6) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
S2 C19 C24 C23 -179.2(4) . . . . ?
C7 C8 N1 C9 2.8(10) . . . . ?
S1 C8 N1 C9 -178.6(5) . . . . ?
C7 C8 N1 S2 -160.8(6) . . . . ?
S1 C8 N1 S2 17.8(8) . . . . ?
O3 C9 N1 C8 -159.1(7) . . . . ?
C10 C9 N1 C8 22.8(9) . . . . ?
O3 C9 N1 S2 5.7(9) . . . . ?
C10 C9 N1 S2 -172.4(5) . . . . ?
C6 C1 S1 C8 -1.6(4) . . . . ?
C2 C1 S1 C8 177.4(4) . . . . ?
C7 C8 S1 C1 0.8(6) . . . . ?
N1 C8 S1 C1 -178.0(6) . . . . ?
C8 N1 S2 O1 -149.0(5) . . . . ?
C9 N1 S2 O1 47.4(6) . . . . ?
C8 N1 S2 O2 -21.4(6) . . . . ?
C9 N1 S2 O2 175.0(5) . . . . ?
C8 N1 S2 C19 93.5(5) . . . . ?
C9 N1 S2 C19 -70.1(5) . . . . ?
C20 C19 S2 O1 -172.5(4) . . . . ?
C24 C19 S2 O1 6.7(5) . . . . ?
C20 C19 S2 O2 54.6(4) . . . . ?
C24 C19 S2 O2 -126.2(4) . . . . ?
C20 C19 S2 N1 -56.6(4) . . . . ?
C24 C19 S2 N1 122.6(4) . . . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: petroleum ether/ethyl acetate 2:1'
