# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2087280'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        R-CSAI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.7200(2)
_cell_length_b                   7.7534(2)
_cell_length_c                   9.0532(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.725(2)
_cell_angle_gamma                90
_cell_volume                     540.05(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      4.8720
_cell_measurement_theta_max      74.8110

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.466
_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      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2979
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.901
_diffrn_reflns_theta_max         74.974
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.674
_diffrn_reflns_point_group_measured_fraction_full 0.717
_reflns_number_total             1506
_reflns_number_gt                1471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.311
_reflns_Friedel_fraction_max     0.346
_reflns_Friedel_fraction_full    0.387

_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)+(0.1240P)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 345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration R
_refine_ls_number_reflns         1506
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.096
_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
S1 S 0.71213(8) 0.65435(9) 1.09769(7) 0.0456(3) Uani 1 1 d . . . . .
O1 O 0.6826(4) 0.4972(5) 1.1761(3) 0.0651(8) Uani 1 1 d . . . . .
O2 O 0.6950(5) 0.8133(5) 1.1763(4) 0.0695(9) Uani 1 1 d . . . . .
C1 C 0.5879(3) 0.6611(6) 0.9201(3) 0.0464(7) Uani 1 1 d . . . . .
H1A H 0.5321 0.5511 0.8970 0.056 Uiso 1 1 calc R U . . .
H1B H 0.5000 0.7506 0.9177 0.056 Uiso 1 1 calc R U . . .
N1 N 0.9115(3) 0.6443(6) 1.0380(3) 0.0520(7) Uani 1 1 d . . . . .
C4 C 1.0310(4) 0.6608(8) 0.7872(4) 0.0629(10) Uani 1 1 d . . . . .
H4A H 1.0908 0.5507 0.7889 0.076 Uiso 1 1 calc R U . . .
H4B H 1.1155 0.7529 0.8035 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8971(3) 0.6665(5) 0.8977(3) 0.0445(7) Uani 1 1 d . . . . .
C5 C 0.9159(5) 0.6866(7) 0.6425(4) 0.0651(11) Uani 1 1 d . . . . .
H5 H 0.9683 0.6466 0.5536 0.078 Uiso 1 1 calc R U . . .
C2 C 0.7234(4) 0.7007(5) 0.8139(3) 0.0427(7) Uani 1 1 d . . . . .
C7 C 0.7352(5) 0.8893(5) 0.7591(5) 0.0546(9) Uani 1 1 d . . . . .
H7A H 0.6226 0.9312 0.7191 0.066 Uiso 1 1 calc R U . . .
H7B H 0.7798 0.9650 0.8387 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8627(6) 0.8766(7) 0.6377(5) 0.0678(12) Uani 1 1 d . . . . .
H6A H 0.8064 0.9073 0.5415 0.081 Uiso 1 1 calc R U . . .
H6B H 0.9625 0.9511 0.6596 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7655(7) 0.3997(6) 0.7039(6) 0.0746(13) Uani 1 1 d . . . . .
H10A H 0.6580 0.3523 0.7317 0.112 Uiso 1 1 calc R U . . .
H10B H 0.8544 0.3834 0.7832 0.112 Uiso 1 1 calc R U . . .
H10C H 0.7985 0.3425 0.6165 0.112 Uiso 1 1 calc R U . . .
C9 C 0.5924(7) 0.6192(8) 0.5525(5) 0.0801(15) Uani 1 1 d . . . . .
H9A H 0.6147 0.5548 0.4655 0.120 Uiso 1 1 calc R U . . .
H9B H 0.5831 0.7395 0.5283 0.120 Uiso 1 1 calc R U . . .
H9C H 0.4857 0.5802 0.5887 0.120 Uiso 1 1 calc R U . . .
C8 C 0.7425(5) 0.5919(6) 0.6726(4) 0.0537(9) 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
S1 O2 1.434(3) . ?
S1 O1 1.437(3) . ?
S1 N1 1.675(3) . ?
S1 C1 1.804(3) . ?
C1 C2 1.509(4) . ?
N1 C3 1.277(4) . ?
C4 C3 1.498(4) . ?
C4 C5 1.535(6) . ?
C3 C2 1.509(4) . ?
C5 C6 1.530(7) . ?
C5 C8 1.570(6) . ?
C2 C7 1.549(5) . ?
C2 C8 1.549(4) . ?
C7 C6 1.538(5) . ?
C10 C8 1.524(6) . ?
C9 C8 1.536(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
O2 S1 O1 117.27(17) . . ?
O2 S1 N1 108.9(2) . . ?
O1 S1 N1 107.9(2) . . ?
O2 S1 C1 110.7(2) . . ?
O1 S1 C1 111.7(2) . . ?
N1 S1 C1 98.57(12) . . ?
C2 C1 S1 103.21(17) . . ?
C3 N1 S1 107.89(18) . . ?
C3 C4 C5 100.6(2) . . ?
N1 C3 C4 130.7(3) . . ?
N1 C3 C2 121.7(2) . . ?
C4 C3 C2 107.6(2) . . ?
C6 C5 C4 106.5(4) . . ?
C6 C5 C8 103.0(3) . . ?
C4 C5 C8 103.5(3) . . ?
C3 C2 C1 106.1(2) . . ?
C3 C2 C7 104.7(3) . . ?
C1 C2 C7 117.3(3) . . ?
C3 C2 C8 100.3(3) . . ?
C1 C2 C8 122.2(3) . . ?
C7 C2 C8 103.8(3) . . ?
C6 C7 C2 103.1(3) . . ?
C5 C6 C7 103.2(3) . . ?
C10 C8 C9 109.6(4) . . ?
C10 C8 C2 113.3(3) . . ?
C9 C8 C2 113.0(3) . . ?
C10 C8 C5 113.7(4) . . ?
C9 C8 C5 114.6(4) . . ?
C2 C8 C5 91.7(3) . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2087283'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        S-CSAI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.7253(5)
_cell_length_b                   7.7557(4)
_cell_length_c                   9.0549(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.727(5)
_cell_angle_gamma                90
_cell_volume                     540.68(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3141
_cell_measurement_theta_min      2.2520
_cell_measurement_theta_max      29.4680

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.274
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4641
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         30.946
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.699
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             2392
_reflns_number_gt                1978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_max     0.603
_reflns_Friedel_fraction_full    0.845

_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)+(0.0540P)²+0.0092P] 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 730 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_chemical_absolute_configuration S
_refine_ls_number_reflns         2392
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
S1 S 0.28780(8) 0.03965(9) 0.40240(6) 0.0475(2) Uani 1 1 d . . . . .
C1 C 0.4121(3) 0.0329(5) 0.5791(3) 0.0479(5) Uani 1 1 d . . . . .
H1A H 0.4999 -0.0567 0.5814 0.057 Uiso 1 1 calc R U . . .
H1B H 0.4678 0.1428 0.6022 0.057 Uiso 1 1 calc R U . . .
O1 O 0.3047(4) -0.1193(3) 0.3238(3) 0.0709(7) Uani 1 1 d . . . . .
N1 N 0.0881(3) 0.0491(5) 0.4623(2) 0.0542(5) Uani 1 1 d . . . . .
O2 O 0.3167(4) 0.1961(3) 0.3242(3) 0.0669(7) Uani 1 1 d . . . . .
C7 C 0.1028(3) 0.0272(4) 0.6021(3) 0.0460(5) Uani 1 1 d . . . . .
C6 C -0.0306(4) 0.0339(6) 0.7132(3) 0.0640(7) Uani 1 1 d . . . . .
H6A H -0.1154 -0.0579 0.6973 0.077 Uiso 1 1 calc R U . . .
H6B H -0.0898 0.1442 0.7114 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2635(4) -0.1953(4) 0.7417(4) 0.0567(8) Uani 1 1 d . . . . .
H3A H 0.2189 -0.2716 0.6626 0.068 Uiso 1 1 calc R U . . .
H3B H 0.3761 -0.2372 0.7817 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2763(4) -0.0069(3) 0.6852(3) 0.0449(6) Uani 1 1 d . . . . .
C5 C 0.0852(5) 0.0081(5) 0.8577(4) 0.0673(10) Uani 1 1 d . . . . .
H5 H 0.0330 0.0483 0.9465 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1373(5) -0.1833(5) 0.8627(4) 0.0710(10) Uani 1 1 d . . . . .
H4A H 0.1936 -0.2142 0.9587 0.085 Uiso 1 1 calc R U . . .
H4B H 0.0372 -0.2572 0.8408 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4081(6) 0.0738(6) 0.9464(4) 0.0825(13) Uani 1 1 d . . . . .
H9A H 0.5128 0.1200 0.9119 0.124 Uiso 1 1 calc R U . . .
H9B H 0.4226 -0.0473 0.9653 0.124 Uiso 1 1 calc R U . . .
H9C H 0.3834 0.1314 1.0362 0.124 Uiso 1 1 calc R U . . .
C8 C 0.2572(5) 0.1016(4) 0.8282(3) 0.0552(8) Uani 1 1 d . . . . .
C10 C 0.2347(6) 0.2955(4) 0.7970(5) 0.0792(12) Uani 1 1 d . . . . .
H10A H 0.1939 0.3514 0.8821 0.119 Uiso 1 1 calc R U . . .
H10B H 0.1520 0.3120 0.7131 0.119 Uiso 1 1 calc R U . . .
H10C H 0.3443 0.3443 0.7762 0.119 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 1.431(2) . ?
S1 O1 1.435(2) . ?
S1 N1 1.679(2) . ?
S1 C1 1.798(2) . ?
C1 C2 1.511(3) . ?
N1 C7 1.273(3) . ?
C7 C6 1.499(3) . ?
C7 C2 1.505(4) . ?
C6 C5 1.536(5) . ?
C3 C4 1.528(5) . ?
C3 C2 1.555(4) . ?
C2 C8 1.562(4) . ?
C5 C4 1.537(5) . ?
C5 C8 1.555(5) . ?
C9 C8 1.531(5) . ?
C8 C10 1.538(4) . ?

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 117.30(12) . . ?
O2 S1 N1 107.92(16) . . ?
O1 S1 N1 108.76(16) . . ?
O2 S1 C1 111.79(16) . . ?
O1 S1 C1 110.66(17) . . ?
N1 S1 C1 98.70(11) . . ?
C2 C1 S1 102.93(16) . . ?
C7 N1 S1 107.82(18) . . ?
N1 C7 C6 130.7(2) . . ?
N1 C7 C2 121.6(2) . . ?
C6 C7 C2 107.7(2) . . ?
C7 C6 C5 100.5(2) . . ?
C4 C3 C2 103.9(2) . . ?
C7 C2 C1 106.4(2) . . ?
C7 C2 C3 104.6(2) . . ?
C1 C2 C3 117.9(3) . . ?
C7 C2 C8 100.3(2) . . ?
C1 C2 C8 122.4(2) . . ?
C3 C2 C8 102.7(2) . . ?
C6 C5 C4 106.5(3) . . ?
C6 C5 C8 103.8(3) . . ?
C4 C5 C8 103.3(3) . . ?
C3 C4 C5 102.7(2) . . ?
C9 C8 C10 109.5(3) . . ?
C9 C8 C5 115.2(3) . . ?
C10 C8 C5 113.7(3) . . ?
C9 C8 C2 112.7(3) . . ?
C10 C8 C2 113.0(3) . . ?
C5 C8 C2 91.8(2) . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2087282'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        R-CSAI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.74800(10)
_cell_length_b                   7.63120(10)
_cell_length_c                   8.99860(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1100(10)
_cell_angle_gamma                90
_cell_volume                     529.941(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2943
_cell_measurement_theta_min      5.7360
_cell_measurement_theta_max      75.7070

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             228
_exptl_transmission_factor_min   0.58408
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3064
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.733
_diffrn_reflns_theta_max         75.338
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_point_group_measured_fraction_full 0.696
_reflns_number_total             1444
_reflns_number_gt                1437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.294
_reflns_Friedel_fraction_max     0.323
_reflns_Friedel_fraction_full    0.361

_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)+(0.0614P)²+0.0890P] 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       0.044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(16)
_chemical_absolute_configuration R
_refine_ls_number_reflns         1444
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
S1 S 0.28928(6) 0.06645(9) 0.39978(5) 0.0259(2) Uani 1 1 d . . . . .
O1 O 0.3186(3) -0.0935(3) 0.3216(2) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.3062(3) 0.2282(3) 0.3205(2) 0.0389(5) Uani 1 1 d . . . . .
C1 C 0.4135(2) 0.0734(4) 0.5794(2) 0.0268(5) Uani 1 1 d . . . . .
H1A H 0.4687 -0.0384 0.6032 0.032 Uiso 1 1 calc R U . . .
H1B H 0.5015 0.1641 0.5821 0.032 Uiso 1 1 calc R U . . .
N1 N 0.0896(2) 0.0566(4) 0.4589(2) 0.0305(4) Uani 1 1 d . . . . .
C4 C -0.0293(3) 0.0729(5) 0.7110(2) 0.0349(5) Uani 1 1 d . . . . .
H4A H -0.0884 -0.0392 0.7090 0.042 Uiso 1 1 calc R U . . .
H4B H -0.1139 0.1662 0.6941 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1046(2) 0.0792(4) 0.6004(2) 0.0258(5) Uani 1 1 d . . . . .
C5 C 0.0862(3) 0.0997(4) 0.8579(3) 0.0370(7) Uani 1 1 d . . . . .
H5 H 0.0343 0.0589 0.9471 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2779(3) 0.1147(3) 0.6851(2) 0.0250(5) Uani 1 1 d . . . . .
C10 C 0.4079(4) 0.0349(5) 0.9499(3) 0.0439(8) Uani 1 1 d . . . . .
H10A H 0.3826 -0.0235 1.0400 0.066 Uiso 1 1 calc R U . . .
H10B H 0.4216 0.1581 0.9688 0.066 Uiso 1 1 calc R U . . .
H10C H 0.5130 -0.0116 0.9168 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1372(4) 0.2946(4) 0.8619(3) 0.0376(7) Uani 1 1 d . . . . .
H6A H 0.1927 0.3272 0.9589 0.045 Uiso 1 1 calc R U . . .
H6B H 0.0370 0.3690 0.8385 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2653(3) 0.3071(4) 0.7400(3) 0.0311(6) Uani 1 1 d . . . . .
H7A H 0.3774 0.3500 0.7811 0.037 Uiso 1 1 calc R U . . .
H7B H 0.2209 0.3837 0.6595 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2374(4) -0.1914(4) 0.7997(4) 0.0428(7) Uani 1 1 d . . . . .
H9A H 0.3461 -0.2397 0.7762 0.064 Uiso 1 1 calc R U . . .
H9B H 0.1517 -0.2099 0.7174 0.064 Uiso 1 1 calc R U . . .
H9C H 0.2013 -0.2478 0.8871 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2585(3) 0.0054(4) 0.8290(3) 0.0314(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
S1 O1 1.437(2) . ?
S1 O2 1.438(2) . ?
S1 N1 1.6818(17) . ?
S1 C1 1.807(2) . ?
C1 C2 1.513(3) . ?
N1 C3 1.280(3) . ?
C4 C3 1.501(3) . ?
C4 C5 1.543(3) . ?
C3 C2 1.508(3) . ?
C5 C6 1.539(4) . ?
C5 C8 1.558(4) . ?
C2 C7 1.555(3) . ?
C2 C8 1.558(3) . ?
C10 C8 1.533(3) . ?
C6 C7 1.546(3) . ?
C9 C8 1.531(4) . ?

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 117.45(10) . . ?
O1 S1 N1 107.88(13) . . ?
O2 S1 N1 108.82(14) . . ?
O1 S1 C1 111.60(13) . . ?
O2 S1 C1 110.71(14) . . ?
N1 S1 C1 98.63(9) . . ?
C2 C1 S1 102.96(13) . . ?
C3 N1 S1 107.71(14) . . ?
C3 C4 C5 100.44(16) . . ?
N1 C3 C4 130.41(18) . . ?
N1 C3 C2 121.68(17) . . ?
C4 C3 C2 107.89(17) . . ?
C6 C5 C4 106.0(2) . . ?
C6 C5 C8 103.2(2) . . ?
C4 C5 C8 103.7(2) . . ?
C3 C2 C1 106.35(17) . . ?
C3 C2 C7 104.58(19) . . ?
C1 C2 C7 117.6(2) . . ?
C3 C2 C8 100.19(18) . . ?
C1 C2 C8 122.4(2) . . ?
C7 C2 C8 103.17(18) . . ?
C5 C6 C7 102.8(2) . . ?
C6 C7 C2 103.3(2) . . ?
C9 C8 C10 109.1(2) . . ?
C9 C8 C2 113.5(2) . . ?
C10 C8 C2 112.9(2) . . ?
C9 C8 C5 113.7(2) . . ?
C10 C8 C5 114.7(2) . . ?
C2 C8 C5 92.25(19) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_P21
_database_code_depnum_ccdc_archive 'CCDC 2087461'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Rac-CSAI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   7.69900(10)
_cell_length_b                   7.61190(10)
_cell_length_c                   8.95990(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.8730(10)
_cell_angle_gamma                90
_cell_volume                     523.188(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2745
_cell_measurement_theta_min      5.7610
_cell_measurement_theta_max      75.3550

_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             228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.546
_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      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2983
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.767
_diffrn_reflns_theta_max         75.517
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             1099
_reflns_number_gt                1093
_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)+(0.0352P)²+0.3974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1099
_refine_ls_number_parameters     98
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.215
_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
S1 S 0.28906(6) 0.2500 0.39729(5) 0.0191(2) Uani 1 2 d S T P . .
O1 O 0.31162(15) 0.41110(15) 0.31794(12) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.4156(3) 0.2500 0.5765(2) 0.0196(5) Uani 1 2 d S T P . .
H1A H 0.5082 0.3347 0.5788 0.023 Uiso 0.5 1 d R U P . .
H1B H 0.4640 0.1360 0.5998 0.023 Uiso 0.5 1 d R U P . .
N1 N 0.0890(2) 0.2500 0.4591(2) 0.0260(5) Uani 1 2 d S T P . .
C2 C 0.1045(3) 0.2500 0.6004(3) 0.0232(5) Uani 1 2 d S T P . .
C4 C -0.0287(3) 0.2500 0.7133(3) 0.0269(5) Uani 1 2 d S T P . .
H4A H -0.1009 0.1471 0.7044 0.032 Uiso 0.5 1 d R U P . .
H4B H -0.1009 0.3529 0.7044 0.032 Uiso 0.5 1 d R U P . .
C5 C 0.0893(4) 0.2500 0.8600(3) 0.0663(13) Uani 1 2 d DS T P . .
H5A H 0.0422 0.2026 0.9473 0.080 Uiso 0.5 1 d R U P . .
C9 C 0.4137(3) 0.2500 0.9495(3) 0.0438(8) Uani 1 2 d DS T P . .
H9A H 0.4043 0.1852 1.0403 0.066 Uiso 0.5 1 d R U P . .
H9B H 0.5242 0.2256 0.9116 0.066 Uiso 0.5 1 d R U P . .
H9C H 0.4050 0.3735 0.9694 0.066 Uiso 0.5 1 d R U P . .
C10 C 0.2413(5) -0.0036(5) 0.8045(5) 0.0259(9) Uani 0.5 1 d D . P . .
H10A H 0.1461 -0.0237 0.7302 0.039 Uiso 0.5 1 d R U P . .
H10B H 0.3467 -0.0496 0.7697 0.039 Uiso 0.5 1 d R U P . .
H10C H 0.2182 -0.0614 0.8960 0.039 Uiso 0.5 1 d R U P . .
C3 C 0.2800(3) 0.3001(4) 0.6841(3) 0.0194(7) Uani 0.5 1 d D . P . .
C6 C 0.1394(5) 0.4829(5) 0.8606(4) 0.0270(7) Uani 0.5 1 d D . P . .
H6A H 0.1948 0.5195 0.9555 0.032 Uiso 0.5 1 d R U P . .
H6B H 0.0363 0.5519 0.8375 0.032 Uiso 0.5 1 d R U P . .
C7 C 0.2666(5) 0.4944(5) 0.7355(5) 0.0223(8) Uani 0.5 1 d D . P . .
H7A H 0.2193 0.5677 0.6547 0.027 Uiso 0.5 1 d R U P . .
H7B H 0.3782 0.5394 0.7734 0.027 Uiso 0.5 1 d R U P . .
C8 C 0.2623(4) 0.1941(4) 0.8300(3) 0.0226(7) Uani 0.5 1 d D . P . .


_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 1.4354(11) 4_565 ?
S1 O1 1.4354(11) . ?
S1 N1 1.6807(19) . ?
S1 C1 1.806(2) . ?
C1 C3 1.528(3) . ?
C1 C3 1.528(3) 4_565 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
N1 C2 1.261(3) . ?
C2 C4 1.501(3) . ?
C2 C3 1.537(3) 4_565 ?
C2 C3 1.537(3) . ?
C4 C5 1.533(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 C8 1.445(4) . ?
C5 C8 1.445(4) 4_565 ?
C5 C6 1.814(4) 4_565 ?
C5 C6 1.814(4) . ?
C5 H5A 0.9600 . ?
C9 C8 1.573(4) 4_565 ?
C9 C8 1.573(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C7 0.668(4) 4_565 ?
C10 C6 0.979(5) 4_565 ?
C10 C8 1.529(5) . ?
C10 C3 1.925(5) 4_565 ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C3 C3 0.763(6) 4_565 ?
C3 C8 1.327(4) 4_565 ?
C3 C8 1.553(4) . ?
C3 C7 1.555(5) . ?
C3 C10 1.925(5) 4_565 ?
C6 C10 0.979(5) 4_565 ?
C6 C7 1.552(5) . ?
C6 C8 1.681(4) 4_565 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 C10 0.668(4) 4_565 ?
C7 C8 1.668(5) 4_565 ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C8 0.851(6) 4_565 ?
C8 C3 1.327(4) 4_565 ?
C8 C7 1.668(5) 4_565 ?
C8 C6 1.681(4) 4_565 ?

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 O1 117.37(10) 4_565 . ?
O1 S1 N1 108.43(6) 4_565 . ?
O1 S1 N1 108.43(6) . . ?
O1 S1 C1 111.19(5) 4_565 . ?
O1 S1 C1 111.19(6) . . ?
N1 S1 C1 98.47(9) . . ?
C3 C1 C3 28.9(2) . 4_565 ?
C3 C1 S1 102.41(15) . . ?
C3 C1 S1 102.41(15) 4_565 . ?
C3 C1 H1A 111.4 . . ?
C3 C1 H1A 134.4 4_565 . ?
S1 C1 H1A 111.3 . . ?
C3 C1 H1B 111.2 . . ?
C3 C1 H1B 84.9 4_565 . ?
S1 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C2 N1 S1 108.63(15) . . ?
N1 C2 C4 131.7(2) . . ?
N1 C2 C3 119.6(2) . 4_565 ?
C4 C2 C3 107.10(19) . 4_565 ?
N1 C2 C3 119.6(2) . . ?
C4 C2 C3 107.10(19) . . ?
C3 C2 C3 28.8(2) 4_565 . ?
C2 C4 C5 100.89(19) . . ?
C2 C4 H4A 111.6 . . ?
C5 C4 H4A 111.6 . . ?
C2 C4 H4B 111.6 . . ?
C5 C4 H4B 111.6 . . ?
H4A C4 H4B 109.4 . . ?
C8 C5 C8 34.3(3) . 4_565 ?
C8 C5 C4 109.2(2) . . ?
C8 C5 C4 109.2(2) 4_565 . ?
C8 C5 C6 60.89(17) . 4_565 ?
C8 C5 C6 95.1(2) 4_565 4_565 ?
C4 C5 C6 96.48(15) . 4_565 ?
C8 C5 C6 95.1(2) . . ?
C8 C5 C6 60.89(17) 4_565 . ?
C4 C5 C6 96.48(15) . . ?
C6 C5 C6 155.5(3) 4_565 . ?
C8 C5 H5A 117.3 . . ?
C8 C5 H5A 132.9 4_565 . ?
C4 C5 H5A 117.5 . . ?
C6 C5 H5A 74.1 4_565 . ?
C6 C5 H5A 117.4 . . ?
C8 C9 C8 31.4(2) 4_565 . ?
C8 C9 H9A 127.7 4_565 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 116.1 4_565 . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 78.6 4_565 . ?
C8 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C6 140.1(8) 4_565 4_565 ?
C7 C10 C8 90.0(6) 4_565 . ?
C6 C10 C8 81.0(3) 4_565 . ?
C7 C10 C3 47.6(5) 4_565 4_565 ?
C6 C10 C3 109.1(4) 4_565 4_565 ?
C8 C10 C3 43.32(18) . 4_565 ?
C7 C10 H10A 68.9 4_565 . ?
C6 C10 H10A 77.5 4_565 . ?
C8 C10 H10A 109.0 . . ?
C3 C10 H10A 83.4 4_565 . ?
C7 C10 H10B 54.3 4_565 . ?
C6 C10 H10B 164.0 4_565 . ?
C8 C10 H10B 109.1 . . ?
C3 C10 H10B 86.3 4_565 . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 158.2 4_565 . ?
C6 C10 H10C 54.6 4_565 . ?
C8 C10 H10C 110.4 . . ?
C3 C10 H10C 153.6 4_565 . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C3 C8 91.90(18) 4_565 4_565 ?
C3 C3 C1 75.54(11) 4_565 . ?
C8 C3 C1 139.7(3) 4_565 . ?
C3 C3 C2 75.62(11) 4_565 . ?
C8 C3 C2 109.2(2) 4_565 . ?
C1 C3 C2 104.47(19) . . ?
C3 C3 C8 58.68(15) 4_565 . ?
C8 C3 C8 33.2(2) 4_565 . ?
C1 C3 C8 121.0(2) . . ?
C2 C3 C8 98.3(2) . . ?
C3 C3 C7 161.99(18) 4_565 . ?
C8 C3 C7 70.2(2) 4_565 . ?
C1 C3 C7 119.4(2) . . ?
C2 C3 C7 107.6(2) . . ?
C8 C3 C7 103.4(2) . . ?
C3 C3 C10 143.55(16) 4_565 4_565 ?
C8 C3 C10 52.2(2) 4_565 4_565 ?
C1 C3 C10 134.5(2) . 4_565 ?
C2 C3 C10 107.5(2) . 4_565 ?
C8 C3 C10 85.2(2) . 4_565 ?
C7 C3 C10 18.48(16) . 4_565 ?
C10 C6 C7 16.0(3) 4_565 . ?
C10 C6 C8 63.9(3) 4_565 4_565 ?
C7 C6 C8 62.0(2) . 4_565 ?
C10 C6 C5 109.6(3) 4_565 . ?
C7 C6 C5 101.6(3) . . ?
C8 C6 C5 48.64(16) 4_565 . ?
C10 C6 H6A 95.3 4_565 . ?
C7 C6 H6A 111.3 . . ?
C8 C6 H6A 99.4 4_565 . ?
C5 C6 H6A 111.4 . . ?
C10 C6 H6B 119.0 4_565 . ?
C7 C6 H6B 111.9 . . ?
C8 C6 H6B 150.4 4_565 . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C10 C7 C6 23.9(5) 4_565 . ?
C10 C7 C3 113.9(6) 4_565 . ?
C6 C7 C3 102.8(3) . . ?
C10 C7 C8 66.4(5) 4_565 4_565 ?
C6 C7 C8 62.8(2) . 4_565 ?
C3 C7 C8 48.47(18) . 4_565 ?
C10 C7 H7A 121.1 4_565 . ?
C6 C7 H7A 110.8 . . ?
C3 C7 H7A 111.1 . . ?
C8 C7 H7A 149.3 4_565 . ?
C10 C7 H7B 87.6 4_565 . ?
C6 C7 H7B 111.4 . . ?
C3 C7 H7B 111.3 . . ?
C8 C7 H7B 100.5 4_565 . ?
H7A C7 H7B 109.3 . . ?
C8 C8 C3 88.10(18) 4_565 4_565 ?
C8 C8 C5 72.87(13) 4_565 . ?
C3 C8 C5 110.3(3) 4_565 . ?
C8 C8 C10 169.9(2) 4_565 . ?
C3 C8 C10 84.5(3) 4_565 . ?
C5 C8 C10 103.3(3) . . ?
C8 C8 C3 58.68(15) 4_565 . ?
C3 C8 C3 29.4(2) 4_565 . ?
C5 C8 C3 98.8(2) . . ?
C10 C8 C3 113.7(3) . . ?
C8 C8 C9 74.30(11) 4_565 . ?
C3 C8 C9 121.9(3) 4_565 . ?
C5 C8 C9 115.8(2) . . ?
C10 C8 C9 115.5(2) . . ?
C3 C8 C9 108.6(2) . . ?
C8 C8 C7 149.35(17) 4_565 4_565 ?
C3 C8 C7 61.3(2) 4_565 4_565 ?
C5 C8 C7 114.0(2) . 4_565 ?
C10 C8 C7 23.59(16) . 4_565 ?
C3 C8 C7 90.7(2) . 4_565 ?
C9 C8 C7 122.2(2) . 4_565 ?
C8 C8 C6 143.23(17) 4_565 4_565 ?
C3 C8 C6 107.1(3) 4_565 4_565 ?
C5 C8 C6 70.47(19) . 4_565 ?
C10 C8 C6 35.1(2) . 4_565 ?
C3 C8 C6 130.1(2) . 4_565 ?
C9 C8 C6 120.0(2) . 4_565 ?
C7 C8 C6 55.20(19) 4_565 4_565 ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2087281'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        S-CSAI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N O2 S'
_chemical_formula_sum            'C10 H15 N O2 S'
_chemical_formula_weight         213.29

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.7527(3)
_cell_length_b                   7.6368(3)
_cell_length_c                   8.9989(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.097(4)
_cell_angle_gamma                90
_cell_volume                     530.68(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3330
_cell_measurement_theta_min      2.6210
_cell_measurement_theta_max      30.8780

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.279
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3981
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         30.890
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.668
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             2227
_reflns_number_gt                2110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.595
_reflns_Friedel_fraction_max     0.535
_reflns_Friedel_fraction_full    0.773

_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)+(0.0456P)²+0.0368P] 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 766 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_chemical_absolute_configuration S
_refine_ls_number_reflns         2227
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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 0.78931(5) 0.23714(7) 0.39981(5) 0.02329(13) Uani 1 1 d . . . . .
O1 O 0.8066(3) 0.0757(2) 0.3206(2) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.8185(3) 0.3969(2) 0.3215(2) 0.0319(4) Uani 1 1 d . . . . .
N1 N 0.58949(19) 0.2469(3) 0.45904(18) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.9136(2) 0.2305(4) 0.57920(19) 0.0242(3) Uani 1 1 d . . . . .
H1A H 1.0018 0.1401 0.5819 0.029 Uiso 1 1 calc R U . . .
H1B H 0.9684 0.3424 0.6031 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6043(2) 0.2249(3) 0.6000(2) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.4708(2) 0.2309(4) 0.7110(2) 0.0318(4) Uani 1 1 d . . . . .
H6A H 0.3863 0.1377 0.6941 0.038 Uiso 1 1 calc R U . . .
H6B H 0.4116 0.3429 0.7092 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7648(3) -0.0037(3) 0.7401(3) 0.0287(5) Uani 1 1 d . . . . .
H3A H 0.7204 -0.0802 0.6596 0.034 Uiso 1 1 calc R U . . .
H3B H 0.8768 -0.0467 0.7810 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7584(3) 0.2979(3) 0.8290(3) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.6375(3) 0.0083(3) 0.8618(3) 0.0340(5) Uani 1 1 d . . . . .
H4A H 0.6931 -0.0242 0.9587 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5374 -0.0662 0.8385 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7779(3) 0.1886(2) 0.6849(2) 0.0224(4) Uani 1 1 d . . . . .
C10 C 0.9080(3) 0.2693(3) 0.9501(3) 0.0400(6) Uani 1 1 d . . . . .
H10A H 1.0125 0.3181 0.9177 0.060 Uiso 1 1 calc R U . . .
H10B H 0.9236 0.1461 0.9678 0.060 Uiso 1 1 calc R U . . .
H10C H 0.8815 0.3258 1.0406 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5861(3) 0.2040(3) 0.8577(3) 0.0346(6) Uani 1 1 d . . . . .
H5 H 0.5342 0.2446 0.9469 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7378(4) 0.4951(3) 0.7997(3) 0.0406(6) Uani 1 1 d . . . . .
H9A H 0.7012 0.5514 0.8869 0.061 Uiso 1 1 calc R U . . .
H9B H 0.6526 0.5138 0.7171 0.061 Uiso 1 1 calc R U . . .
H9C H 0.8466 0.5433 0.7767 0.061 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 1.4363(18) . ?
S1 O2 1.4371(17) . ?
S1 N1 1.6841(16) . ?
S1 C1 1.8058(17) . ?
N1 C7 1.274(3) . ?
C1 C2 1.514(3) . ?
C7 C6 1.502(3) . ?
C7 C2 1.513(3) . ?
C6 C5 1.541(3) . ?
C3 C4 1.541(3) . ?
C3 C2 1.557(3) . ?
C8 C9 1.534(3) . ?
C8 C10 1.535(3) . ?
C8 C2 1.561(3) . ?
C8 C5 1.559(3) . ?
C4 C5 1.546(3) . ?

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 117.40(8) . . ?
O1 S1 N1 108.90(12) . . ?
O2 S1 N1 107.88(11) . . ?
O1 S1 C1 110.69(12) . . ?
O2 S1 C1 111.56(11) . . ?
N1 S1 C1 98.70(8) . . ?
C7 N1 S1 107.77(13) . . ?
C2 C1 S1 102.82(12) . . ?
N1 C7 C6 130.68(17) . . ?
N1 C7 C2 121.59(17) . . ?
C6 C7 C2 107.72(16) . . ?
C7 C6 C5 100.63(16) . . ?
C4 C3 C2 103.60(17) . . ?
C9 C8 C10 108.8(2) . . ?
C9 C8 C2 113.5(2) . . ?
C10 C8 C2 113.04(19) . . ?
C9 C8 C5 113.7(2) . . ?
C10 C8 C5 114.9(2) . . ?
C2 C8 C5 92.26(16) . . ?
C3 C4 C5 102.72(17) . . ?
C7 C2 C1 106.33(16) . . ?
C7 C2 C3 104.68(17) . . ?
C1 C2 C3 117.93(18) . . ?
C7 C2 C8 100.04(16) . . ?
C1 C2 C8 122.21(18) . . ?
C3 C2 C8 103.02(17) . . ?
C6 C5 C4 106.1(2) . . ?
C6 C5 C8 103.70(18) . . ?
C4 C5 C8 103.07(18) . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.038

