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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2210449'
loop_
_audit_author_name
_audit_author_address
'Akio Saito'
;Tokyo University of Agriculture and Technology
Japan
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 Cl N O3 S'
_chemical_formula_sum            'C21 H22 Cl N O3 S'
_chemical_formula_weight         403.90

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'
Cl Cl 0.3639 0.7018 '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'

_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                   7.92368(14)
_cell_length_b                   37.6716(7)
_cell_length_c                   7.55990(14)
_cell_angle_alpha                90
_cell_angle_beta                 121.2790(7)
_cell_angle_gamma                90
_cell_volume                     1928.61(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    31518
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.945
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_T_max  0.643


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34311
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.695
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3519
_reflns_number_gt                3219
_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       'RAPID AUTO (Rigaku, 2004)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0776P)²+0.7160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.004
_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
Cl1 Cl 0.64820(9) 0.37137(2) 0.53503(9) 0.0515(2) Uani 1 1 d . . . . .
S1 S -0.09594(7) 0.41134(2) 0.12292(9) 0.03770(19) Uani 1 1 d . . . . .
O1 O 0.4036(3) 0.29682(5) 0.3646(3) 0.0593(5) Uani 1 1 d . . . . .
O2 O -0.1474(3) 0.38548(4) 0.2256(3) 0.0539(5) Uani 1 1 d . . . . .
O3 O -0.2468(2) 0.42897(5) -0.0588(3) 0.0530(5) Uani 1 1 d . . . . .
N1 N 0.0469(2) 0.39137(4) 0.0594(3) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.1368(3) 0.41289(5) -0.0333(4) 0.0369(5) Uani 1 1 d . . . . .
H1A H 0.1856 0.4355 0.0396 0.044 Uiso 1 1 calc R U . . .
H1B H 0.0415 0.4176 -0.1798 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3043(3) 0.39022(5) -0.0078(3) 0.0330(4) Uani 1 1 d . . . . .
H2 H 0.4207 0.4019 0.0019 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3365(3) 0.36012(5) 0.1390(3) 0.0309(4) Uani 1 1 d . . . . .
C4 C 0.1848(3) 0.36368(5) 0.2025(4) 0.0356(5) Uani 1 1 d . . . . .
H4A H 0.1157 0.3412 0.1848 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2467 0.3713 0.3471 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2546(3) 0.35293(5) -0.0890(3) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.1116 0.3475 -0.1703 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3751(4) 0.33453(7) -0.1630(4) 0.0509(6) Uani 1 1 d . . . . .
H6A H 0.3787 0.3093 -0.1368 0.061 Uiso 1 1 calc R U . . .
H6B H 0.5085 0.3439 -0.0897 0.061 Uiso 1 1 calc R U . . .
H6C H 0.3158 0.3385 -0.3104 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5396(3) 0.34702(5) 0.2944(3) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.6251 0.3497 0.2356 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5378(3) 0.30764(6) 0.3483(3) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.6976(3) 0.28412(6) 0.3706(3) 0.0347(5) Uani 1 1 d . . . . .
C10 C 0.8760(3) 0.29675(6) 0.3996(3) 0.0374(5) Uani 1 1 d . . . . .
H10 H 0.8981 0.3213 0.4022 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0201(3) 0.27306(6) 0.4244(4) 0.0441(5) Uani 1 1 d . . . . .
H11 H 1.1408 0.2816 0.4457 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9875(4) 0.23691(7) 0.4180(4) 0.0482(6) Uani 1 1 d . . . . .
H12 H 1.0863 0.2209 0.4355 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8103(4) 0.22416(6) 0.3859(4) 0.0487(6) Uani 1 1 d . . . . .
H13 H 0.7878 0.1996 0.3793 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6665(4) 0.24745(6) 0.3637(4) 0.0431(5) Uani 1 1 d . . . . .
H14 H 0.5468 0.2387 0.3437 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0471(3) 0.44476(5) 0.3034(3) 0.0337(5) Uani 1 1 d . . . . .
C16 C 0.1839(4) 0.43595(6) 0.5062(4) 0.0428(5) Uani 1 1 d . . . . .
H16 H 0.1927 0.4125 0.5527 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3074(4) 0.46189(6) 0.6401(4) 0.0458(6) Uani 1 1 d . . . . .
H17 H 0.4003 0.4559 0.7780 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2968(3) 0.49683(6) 0.5745(4) 0.0410(5) Uani 1 1 d . . . . .
C19 C 0.1572(4) 0.50505(6) 0.3713(4) 0.0442(5) Uani 1 1 d . . . . .
H19 H 0.1470 0.5285 0.3246 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0322(3) 0.47939(6) 0.2358(4) 0.0402(5) Uani 1 1 d . . . . .
H20 H -0.0623 0.4854 0.0984 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4350(4) 0.52469(7) 0.7206(5) 0.0582(7) Uani 1 1 d . . . . .
H21A H 0.5623 0.5140 0.8150 0.070 Uiso 1 1 calc R U . . .
H21B H 0.3806 0.5346 0.7989 0.070 Uiso 1 1 calc R U . . .
H21C H 0.4511 0.5434 0.6422 0.070 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
Cl1 C7 1.807(2) . ?
S1 O2 1.4306(18) . ?
S1 O3 1.4323(18) . ?
S1 N1 1.6253(18) . ?
S1 C15 1.768(2) . ?
O1 C8 1.203(3) . ?
N1 C1 1.474(3) . ?
N1 C4 1.491(3) . ?
C1 C2 1.504(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C5 1.501(3) . ?
C2 C3 1.513(3) . ?
C2 H2 0.9900 . ?
C3 C7 1.500(3) . ?
C3 C4 1.514(3) . ?
C3 C5 1.518(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.503(3) . ?
C5 H5 0.9900 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.541(3) . ?
C7 H7 0.9900 . ?
C8 C9 1.482(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.382(3) . ?
C15 C20 1.384(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.384(3) . ?
C18 C21 1.505(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 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
O2 S1 O3 120.34(11) . . ?
O2 S1 N1 106.47(9) . . ?
O3 S1 N1 107.09(10) . . ?
O2 S1 C15 108.38(11) . . ?
O3 S1 C15 106.93(10) . . ?
N1 S1 C15 106.96(9) . . ?
C1 N1 C4 112.13(16) . . ?
C1 N1 S1 117.92(13) . . ?
C4 N1 S1 118.02(14) . . ?
N1 C1 C2 103.82(16) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C5 C2 C1 116.89(18) . . ?
C5 C2 C3 60.47(13) . . ?
C1 C2 C3 108.72(17) . . ?
C5 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C7 C3 C2 121.66(17) . . ?
C7 C3 C4 119.08(18) . . ?
C2 C3 C4 107.89(16) . . ?
C7 C3 C5 118.87(18) . . ?
C2 C3 C5 59.39(13) . . ?
C4 C3 C5 115.74(17) . . ?
N1 C4 C3 103.58(16) . . ?
N1 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N1 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C2 C5 C6 120.1(2) . . ?
C2 C5 C3 60.13(13) . . ?
C6 C5 C3 121.70(19) . . ?
C2 C5 H5 114.7 . . ?
C6 C5 H5 114.7 . . ?
C3 C5 H5 114.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C8 111.74(17) . . ?
C3 C7 Cl1 112.21(15) . . ?
C8 C7 Cl1 106.71(15) . . ?
C3 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
Cl1 C7 H7 108.7 . . ?
O1 C8 C9 122.3(2) . . ?
O1 C8 C7 118.9(2) . . ?
C9 C8 C7 118.75(18) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 C8 123.36(19) . . ?
C14 C9 C8 117.55(19) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 120.2(2) . . ?
C16 C15 S1 120.29(16) . . ?
C20 C15 S1 119.26(17) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 C21 121.1(2) . . ?
C17 C18 C21 120.7(2) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 C1 -174.69(16) . . . . ?
O3 S1 N1 C1 55.37(18) . . . . ?
C15 S1 N1 C1 -58.97(18) . . . . ?
O2 S1 N1 C4 -34.80(18) . . . . ?
O3 S1 N1 C4 -164.74(15) . . . . ?
C15 S1 N1 C4 80.92(16) . . . . ?
C4 N1 C1 C2 20.0(2) . . . . ?
S1 N1 C1 C2 162.13(14) . . . . ?
N1 C1 C2 C5 53.3(2) . . . . ?
N1 C1 C2 C3 -12.3(2) . . . . ?
C5 C2 C3 C7 107.1(2) . . . . ?
C1 C2 C3 C7 -142.0(2) . . . . ?
C5 C2 C3 C4 -109.83(19) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C1 C2 C3 C5 110.91(19) . . . . ?
C1 N1 C4 C3 -19.4(2) . . . . ?
S1 N1 C4 C3 -161.44(13) . . . . ?
C7 C3 C4 N1 154.68(17) . . . . ?
C2 C3 C4 N1 10.5(2) . . . . ?
C5 C3 C4 N1 -53.5(2) . . . . ?
C1 C2 C5 C6 151.2(2) . . . . ?
C3 C2 C5 C6 -111.6(2) . . . . ?
C1 C2 C5 C3 -97.3(2) . . . . ?
C7 C3 C5 C2 -111.7(2) . . . . ?
C4 C3 C5 C2 96.38(19) . . . . ?
C7 C3 C5 C6 -2.8(3) . . . . ?
C2 C3 C5 C6 108.9(2) . . . . ?
C4 C3 C5 C6 -154.7(2) . . . . ?
C2 C3 C7 C8 -152.33(19) . . . . ?
C4 C3 C7 C8 68.6(2) . . . . ?
C5 C3 C7 C8 -82.4(2) . . . . ?
C2 C3 C7 Cl1 87.9(2) . . . . ?
C4 C3 C7 Cl1 -51.3(2) . . . . ?
C5 C3 C7 Cl1 157.80(15) . . . . ?
C3 C7 C8 O1 -38.9(3) . . . . ?
Cl1 C7 C8 O1 84.1(2) . . . . ?
C3 C7 C8 C9 138.9(2) . . . . ?
Cl1 C7 C8 C9 -98.1(2) . . . . ?
O1 C8 C9 C10 -164.9(2) . . . . ?
C7 C8 C9 C10 17.4(3) . . . . ?
O1 C8 C9 C14 14.6(3) . . . . ?
C7 C8 C9 C14 -163.1(2) . . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C11 178.4(2) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C9 0.8(4) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C8 C9 C14 C13 -179.2(2) . . . . ?
O2 S1 C15 C16 38.1(2) . . . . ?
O3 S1 C15 C16 169.25(19) . . . . ?
N1 S1 C15 C16 -76.3(2) . . . . ?
O2 S1 C15 C20 -147.05(18) . . . . ?
O3 S1 C15 C20 -15.9(2) . . . . ?
N1 S1 C15 C20 98.52(18) . . . . ?
C20 C15 C16 C17 -0.9(3) . . . . ?
S1 C15 C16 C17 173.86(18) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C21 -178.7(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C21 C18 C19 C20 178.9(2) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
S1 C15 C20 C19 -173.75(18) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2210451'
loop_
_audit_author_name
_audit_author_address
'Akio Saito'
;Tokyo University of Agriculture and Technology
Japan
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 Cl N O3 S'
_chemical_formula_sum            'C21 H22 Cl N O3 S'
_chemical_formula_weight         403.90

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   7.83618(14)
_cell_length_b                   18.4100(3)
_cell_length_c                   28.3095(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4084.04(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    66871
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      68.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.781
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_T_max  0.434

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            67774
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         68.179
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3735
_reflns_number_gt                3588
_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       'RAPID AUTO (Rigaku, 2004)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0592P)²+1.6602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3735
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_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
Cl1 Cl 0.22937(6) 0.55139(2) 0.51198(2) 0.04140(14) Uani 1 1 d . . . . .
S1 S 0.70227(5) 0.51741(2) 0.66911(2) 0.03570(14) Uani 1 1 d . . . . .
O1 O 0.20605(19) 0.63994(7) 0.62440(5) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.81474(16) 0.52566(7) 0.62956(5) 0.0452(3) Uani 1 1 d . . . . .
O3 O 0.74686(18) 0.46882(8) 0.70666(5) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.52077(17) 0.48934(7) 0.64764(5) 0.0313(3) Uani 1 1 d . . . . .
C1 C 0.3766(2) 0.48352(9) 0.68131(6) 0.0342(4) Uani 1 1 d . . . . .
H1A H 0.3619 0.5286 0.6992 0.041 Uiso 1 1 calc R U . . .
H1B H 0.3936 0.4432 0.7034 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2272(2) 0.46982(9) 0.64957(6) 0.0311(3) Uani 1 1 d . . . . .
H2 H 0.1113 0.4802 0.6617 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2743(2) 0.49690(8) 0.60058(6) 0.0289(3) Uani 1 1 d . . . . .
C4 C 0.4599(2) 0.52081(9) 0.60249(6) 0.0314(3) Uani 1 1 d . . . . .
H4A H 0.5244 0.5015 0.5756 0.038 Uiso 1 1 calc R U . . .
H4B H 0.4693 0.5739 0.6027 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2458(2) 0.41632(9) 0.60971(6) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.3512 0.3867 0.6107 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0899(3) 0.37673(10) 0.59203(7) 0.0460(4) Uani 1 1 d . . . . .
H6A H 0.0999 0.3689 0.5583 0.055 Uiso 1 1 calc R U . . .
H6B H -0.0110 0.4056 0.5985 0.055 Uiso 1 1 calc R U . . .
H6C H 0.0805 0.3302 0.6079 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1510(2) 0.54107(8) 0.57241(5) 0.0305(3) Uani 1 1 d . . . . .
H7 H 0.0402 0.5153 0.5715 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1214(2) 0.61806(9) 0.59153(6) 0.0340(4) Uani 1 1 d . . . . .
C9 C -0.0155(2) 0.66413(9) 0.57013(6) 0.0342(4) Uani 1 1 d . . . . .
C10 C -0.1445(2) 0.63586(10) 0.54214(6) 0.0402(4) Uani 1 1 d . . . . .
H10 H -0.1443 0.5863 0.5341 0.048 Uiso 1 1 calc R U . . .
C11 C -0.2742(3) 0.68095(13) 0.52590(7) 0.0534(5) Uani 1 1 d . . . . .
H11 H -0.3626 0.6617 0.5073 0.064 Uiso 1 1 calc R U . . .
C12 C -0.2735(3) 0.75400(13) 0.53705(8) 0.0580(6) Uani 1 1 d . . . . .
H12 H -0.3607 0.7844 0.5257 0.070 Uiso 1 1 calc R U . . .
C13 C -0.1458(3) 0.78219(11) 0.56465(8) 0.0561(6) Uani 1 1 d . . . . .
H13 H -0.1457 0.8319 0.5721 0.067 Uiso 1 1 calc R U . . .
C14 C -0.0170(3) 0.73781(10) 0.58154(7) 0.0453(4) Uani 1 1 d . . . . .
H14 H 0.0695 0.7573 0.6007 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6650(2) 0.60347(9) 0.69412(6) 0.0357(4) Uani 1 1 d . . . . .
C16 C 0.6157(2) 0.60832(11) 0.74135(6) 0.0445(4) Uani 1 1 d . . . . .
H16 H 0.6045 0.5661 0.7598 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5836(3) 0.67542(12) 0.76073(7) 0.0573(6) Uani 1 1 d . . . . .
H17 H 0.5517 0.6788 0.7927 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5974(3) 0.73814(12) 0.73403(9) 0.0619(6) Uani 1 1 d . . . . .
C19 C 0.6443(3) 0.73221(11) 0.68683(8) 0.0550(5) Uani 1 1 d . . . . .
H19 H 0.6532 0.7744 0.6683 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6781(3) 0.66539(10) 0.66657(7) 0.0426(4) Uani 1 1 d . . . . .
H20 H 0.7094 0.6620 0.6346 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5646(5) 0.81155(15) 0.75599(13) 0.1050(13) Uani 1 1 d . . . . .
H21A H 0.6248 0.8486 0.7382 0.126 Uiso 1 1 calc R U . . .
H21B H 0.6047 0.8115 0.7884 0.126 Uiso 1 1 calc R U . . .
H21C H 0.4432 0.8217 0.7554 0.126 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
Cl1 C7 1.8273(15) . ?
S1 O3 1.4327(14) . ?
S1 O2 1.4329(14) . ?
S1 N1 1.6306(14) . ?
S1 C15 1.7598(18) . ?
O1 C8 1.212(2) . ?
N1 C1 1.482(2) . ?
N1 C4 1.482(2) . ?
C1 C2 1.497(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C5 1.505(2) . ?
C2 C3 1.519(2) . ?
C2 H2 0.9900 . ?
C3 C7 1.494(2) . ?
C3 C4 1.520(2) . ?
C3 C5 1.522(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.508(3) . ?
C5 H5 0.9900 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.535(2) . ?
C7 H7 0.9900 . ?
C8 C9 1.496(2) . ?
C9 C10 1.386(3) . ?
C9 C14 1.394(2) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.385(2) . ?
C15 C16 1.395(3) . ?
C16 C17 1.375(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.390(3) . ?
C18 C21 1.510(3) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 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
O3 S1 O2 119.73(8) . . ?
O3 S1 N1 106.95(8) . . ?
O2 S1 N1 106.20(8) . . ?
O3 S1 C15 107.70(9) . . ?
O2 S1 C15 108.72(8) . . ?
N1 S1 C15 106.89(7) . . ?
C1 N1 C4 109.72(12) . . ?
C1 N1 S1 116.63(11) . . ?
C4 N1 S1 118.58(11) . . ?
N1 C1 C2 102.83(13) . . ?
N1 C1 H1A 111.2 . . ?
C2 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
C2 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
C1 C2 C5 118.98(14) . . ?
C1 C2 C3 107.62(13) . . ?
C5 C2 C3 60.45(11) . . ?
C1 C2 H2 118.4 . . ?
C5 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C7 C3 C2 120.60(13) . . ?
C7 C3 C4 118.70(13) . . ?
C2 C3 C4 107.15(13) . . ?
C7 C3 C5 121.77(14) . . ?
C2 C3 C5 59.30(11) . . ?
C4 C3 C5 114.59(13) . . ?
N1 C4 C3 103.03(12) . . ?
N1 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
N1 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C2 C5 C6 119.11(15) . . ?
C2 C5 C3 60.25(10) . . ?
C6 C5 C3 122.22(15) . . ?
C2 C5 H5 114.8 . . ?
C6 C5 H5 114.8 . . ?
C3 C5 H5 114.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C8 114.34(13) . . ?
C3 C7 Cl1 109.82(11) . . ?
C8 C7 Cl1 106.56(11) . . ?
C3 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
Cl1 C7 H7 108.7 . . ?
O1 C8 C9 121.01(15) . . ?
O1 C8 C7 119.69(15) . . ?
C9 C8 C7 119.28(14) . . ?
C10 C9 C14 119.45(16) . . ?
C10 C9 C8 122.80(15) . . ?
C14 C9 C8 117.63(16) . . ?
C9 C10 C11 119.87(18) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.08(19) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.38(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 120.51(17) . . ?
C20 C15 S1 120.14(13) . . ?
C16 C15 S1 119.30(14) . . ?
C17 C16 C15 119.40(18) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.14(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 118.69(19) . . ?
C17 C18 C21 120.6(2) . . ?
C19 C18 C21 120.7(2) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 118.97(18) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O3 S1 N1 C1 56.89(13) . . . . ?
O2 S1 N1 C1 -174.17(11) . . . . ?
C15 S1 N1 C1 -58.23(13) . . . . ?
O3 S1 N1 C4 -168.44(12) . . . . ?
O2 S1 N1 C4 -39.51(13) . . . . ?
C15 S1 N1 C4 76.43(13) . . . . ?
C4 N1 C1 C2 31.99(17) . . . . ?
S1 N1 C1 C2 170.42(10) . . . . ?
N1 C1 C2 C5 43.71(18) . . . . ?
N1 C1 C2 C3 -21.73(17) . . . . ?
C1 C2 C3 C7 -135.04(15) . . . . ?
C5 C2 C3 C7 111.11(17) . . . . ?
C1 C2 C3 C4 4.99(17) . . . . ?
C5 C2 C3 C4 -108.86(14) . . . . ?
C1 C2 C3 C5 113.85(15) . . . . ?
C1 N1 C4 C3 -28.84(16) . . . . ?
S1 N1 C4 C3 -166.35(10) . . . . ?
C7 C3 C4 N1 154.79(13) . . . . ?
C2 C3 C4 N1 13.87(16) . . . . ?
C5 C3 C4 N1 -49.62(17) . . . . ?
C1 C2 C5 C6 152.57(16) . . . . ?
C3 C2 C5 C6 -112.62(17) . . . . ?
C1 C2 C5 C3 -94.81(16) . . . . ?
C7 C3 C5 C2 -109.19(16) . . . . ?
C4 C3 C5 C2 96.05(15) . . . . ?
C7 C3 C5 C6 -1.6(2) . . . . ?
C2 C3 C5 C6 107.59(18) . . . . ?
C4 C3 C5 C6 -156.36(15) . . . . ?
C2 C3 C7 C8 70.23(19) . . . . ?
C4 C3 C7 C8 -65.36(18) . . . . ?
C5 C3 C7 C8 140.87(15) . . . . ?
C2 C3 C7 Cl1 -170.07(12) . . . . ?
C4 C3 C7 Cl1 54.34(17) . . . . ?
C5 C3 C7 Cl1 -99.43(15) . . . . ?
C3 C7 C8 O1 6.0(2) . . . . ?
Cl1 C7 C8 O1 -115.56(16) . . . . ?
C3 C7 C8 C9 -172.22(14) . . . . ?
Cl1 C7 C8 C9 66.27(17) . . . . ?
O1 C8 C9 C10 -161.75(18) . . . . ?
C7 C8 C9 C10 16.4(2) . . . . ?
O1 C8 C9 C14 14.3(3) . . . . ?
C7 C8 C9 C14 -167.51(15) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C11 175.75(17) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C8 C9 C14 C13 -176.75(17) . . . . ?
O3 S1 C15 C20 157.49(15) . . . . ?
O2 S1 C15 C20 26.36(17) . . . . ?
N1 S1 C15 C20 -87.89(16) . . . . ?
O3 S1 C15 C16 -25.06(17) . . . . ?
O2 S1 C15 C16 -156.19(14) . . . . ?
N1 S1 C15 C16 89.56(15) . . . . ?
C20 C15 C16 C17 -1.4(3) . . . . ?
S1 C15 C16 C17 -178.85(16) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C16 C17 C18 C21 -179.0(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C21 C18 C19 C20 178.7(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
S1 C15 C20 C19 178.52(16) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3

