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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yzh_211112_1_293k_auto
_database_code_depnum_ccdc_archive 'CCDC 2217829'
loop_
_audit_author_name
_audit_author_address
ABC
;NanChang university
China
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H10 N2 O4 S'
_chemical_formula_sum            'C7 H10 N2 O4 S'
_chemical_formula_weight         218.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.6737(4)
_cell_length_b                   10.8610(4)
_cell_length_c                   6.7004(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     922.30(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1988
_cell_measurement_temperature    292.96(10)
_cell_measurement_theta_max      74.2530
_cell_measurement_theta_min      7.4880
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.788
_diffrn_reflns_theta_min         6.988
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.96(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  67.00   0.50    0.10    --   45.28 -73.00 159.00  152
  2  ω     48.00  83.00   0.50    0.40    --  107.00 -73.00 159.00   70
  3  ω     41.00  66.00   0.50    0.40    --  107.00 -61.00 120.00   50
  4  ω    128.00 169.00   0.50    0.40    --  107.00  45.00-180.00   82
  5  ω     -9.00  29.00   0.50    0.10    --  -45.28  19.00 -60.00   76
  6  ω    -65.00 -29.00   0.50    0.40    -- -102.00  73.00 -70.00   72
  7  ω    -68.00 -31.00   0.50    0.40    -- -102.00  61.00-120.00   74
  8  ω    -61.00 -32.00   0.50    0.40    -- -102.00  61.00 -90.00   58
  9  ω    -69.00 -31.00   0.50    0.40    -- -102.00  61.00  30.00   76
 10  ω    -62.00 -28.00   0.50    0.40    -- -102.00  59.00 157.00   68
 11  ω   -100.00 -34.00   0.50    0.40    -- -102.00  93.00  28.00  132
 12  ω   -106.00 -79.00   0.50    0.10    --  -45.28-125.00 -30.00   54
 13  ω   -117.00 -91.00   0.50    0.10    --  -45.28-125.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0706833000
_diffrn_orient_matrix_UB_12      -0.0044041000
_diffrn_orient_matrix_UB_13      0.1869440000
_diffrn_orient_matrix_UB_21      0.0689585000
_diffrn_orient_matrix_UB_22      -0.0994472000
_diffrn_orient_matrix_UB_23      -0.0993926000
_diffrn_orient_matrix_UB_31      0.0709117000
_diffrn_orient_matrix_UB_32      0.1010640000
_diffrn_orient_matrix_UB_33      -0.0895127000
_diffrn_oxdiff_digest_frames     
;
0132d3a003f3e726b1736eb7b77c4896060006180b2
;
_diffrn_oxdiff_digest_hkl        
;
01d01f60091edcdda67e7180e1146089b37326
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                821
_reflns_number_total             949
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         949
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+0.4836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O1A
 1.48 with sigma of 0.02
 S1-O1A = S1-O2 = S1-O2A = S1-O1
 1.43 with sigma of 0.01
 S1-O2 \\sim S1-O2A
 with sigma of 0.02
 S1-O1 \\sim S1-O1A
 with sigma of 0.02
 S1-O1A \\sim S1-O2A \\sim S1-O2 \\sim S1-O1 \\sim S1-N1
 with sigma of 0.02
3. Rigid bond restraints
 S1, O1, O2, O1A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 S1, O1, O2, O1A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
7.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.18332(10) 0.250000 0.07484(17) 0.0763(7) Uani 1 2 d DS TU P . .
N1 N 0.2720(3) 0.250000 0.2762(5) 0.0571(10) Uani 1 2 d DS T P A .
N2 N 0.4628(3) 0.250000 0.7757(6) 0.0612(10) Uani 1 2 d S T P . .
C1 C 0.3038(2) 0.3575(2) 0.3621(5) 0.0566(9) Uani 1 1 d . . . . .
H1 H 0.281709 0.431516 0.306099 0.068 Uiso 1 1 calc R . . A .
C2 C 0.3658(3) 0.3606(2) 0.5247(5) 0.0562(9) Uani 1 1 d . . . . .
H2 H 0.385624 0.436113 0.578462 0.067 Uiso 1 1 calc R . . . .
C3 C 0.4012(3) 0.250000 0.6153(6) 0.0509(10) Uani 1 2 d S T P . .
C4 C 0.4960(4) 0.3649(4) 0.8711(6) 0.0823(12) Uani 1 1 d . . . . .
H4A H 0.536624 0.412753 0.778305 0.123 Uiso 1 1 calc GR . . . .
H4B H 0.538299 0.346443 0.986097 0.123 Uiso 1 1 calc GR . . . .
H4C H 0.434880 0.410805 0.911325 0.123 Uiso 1 1 calc GR . . . .
O1 O 0.0952(4) 0.1785(6) 0.1606(8) 0.126(3) Uani 0.700(12) 1 d D U . A 1
O2 O 0.2163(6) 0.1419(5) -0.0356(10) 0.103(2) Uani 0.700(12) 1 d D U . A 1
O1A O 0.1545(12) 0.1278(8) 0.030(2) 0.110(5) Uani 0.300(12) 1 d D U . A 2
O2A O 0.2469(14) 0.1754(17) -0.060(3) 0.120(6) Uani 0.300(12) 1 d D U . A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0686(10) 0.1026(12) 0.0577(9) 0.000 -0.0099(5) 0.000
N1 0.060(2) 0.0475(17) 0.064(2) 0.000 -0.0067(16) 0.000
N2 0.065(2) 0.058(2) 0.060(2) 0.000 -0.0097(17) 0.000
C1 0.0639(18) 0.0411(14) 0.0648(17) 0.0016(12) -0.0014(14) 0.0029(11)
C2 0.0645(18) 0.0403(15) 0.0639(16) -0.0038(11) -0.0024(14) 0.0000(11)
C3 0.051(2) 0.0471(19) 0.055(2) 0.000 0.0035(16) 0.000
C4 0.091(3) 0.082(2) 0.073(2) -0.0161(18) -0.017(2) -0.009(2)
O1 0.088(3) 0.187(5) 0.103(4) 0.008(3) -0.016(3) -0.023(3)
O2 0.148(6) 0.070(3) 0.093(4) -0.005(2) -0.032(3) -0.030(3)
O1A 0.109(8) 0.106(7) 0.116(9) -0.009(6) 0.004(6) -0.022(6)
O2A 0.115(8) 0.136(10) 0.108(8) -0.016(7) 0.034(6) -0.013(7)

_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 N1 1.756(4) . ?
S1 O1 1.477(5) 7_565 ?
S1 O1 1.477(5) . ?
S1 O2 1.449(5) . ?
S1 O2 1.449(5) 7_565 ?
S1 O1A 1.408(7) . ?
S1 O1A 1.408(7) 7_565 ?
S1 O2A 1.456(8) 7_565 ?
S1 O2A 1.456(8) . ?
N1 C1 1.363(3) . ?
N1 C1 1.363(3) 7_565 ?
N2 C3 1.328(5) . ?
N2 C4 1.464(4) 7_565 ?
N2 C4 1.464(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.344(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.420(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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 N1 100.7(2) . . ?
O1 S1 N1 100.7(2) 7_565 . ?
O1 S1 O1 63.5(6) . 7_565 ?
O2 S1 N1 102.0(3) 7_565 . ?
O2 S1 N1 102.0(3) . . ?
O2 S1 O1 89.5(4) . . ?
O2 S1 O1 147.5(4) 7_565 . ?
O2 S1 O1 89.5(4) 7_565 7_565 ?
O2 S1 O1 147.5(4) . 7_565 ?
O2 S1 O2 108.2(6) . 7_565 ?
O2 S1 O2A 88.6(9) . 7_565 ?
O2 S1 O2A 22.0(8) 7_565 7_565 ?
O1A S1 N1 109.2(7) 7_565 . ?
O1A S1 N1 109.2(7) . . ?
O1A S1 O1A 140.9(13) . 7_565 ?
O1A S1 O2A 59.2(9) . . ?
O1A S1 O2A 122.5(11) 7_565 . ?
O2A S1 N1 97.0(9) 7_565 . ?
O2A S1 N1 97.0(9) . . ?
C1 N1 S1 120.90(18) . . ?
C1 N1 S1 120.90(18) 7_565 . ?
C1 N1 C1 117.9(4) . 7_565 ?
C3 N2 C4 121.5(2) . . ?
C3 N2 C4 121.5(2) . 7_565 ?
C4 N2 C4 117.0(4) . 7_565 ?
N1 C1 H1 118.8 . . ?
C2 C1 N1 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
N2 C3 C2 122.16(18) . 7_565 ?
N2 C3 C2 122.16(18) . . ?
C2 C3 C2 115.7(4) 7_565 . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
S1 N1 C1 C2 175.3(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 N1 C1 C2 1.0(6) 7_565 . . . ?
C1 C2 C3 N2 179.8(4) . . . . ?
C1 C2 C3 C2 -0.8(6) . . . 7_565 ?
C4 N2 C3 C2 -1.2(6) 7_565 . . 7_565 ?
C4 N2 C3 C2 1.2(6) . . . . ?
C4 N2 C3 C2 -178.1(4) . . . 7_565 ?
C4 N2 C3 C2 178.1(4) 7_565 . . . ?
O1 S1 N1 C1 -119.5(4) . . . . ?
O1 S1 N1 C1 54.7(4) . . . 7_565 ?
O1 S1 N1 C1 119.5(4) 7_565 . . 7_565 ?
O1 S1 N1 C1 -54.7(4) 7_565 . . . ?
O2 S1 N1 C1 148.8(4) . . . . ?
O2 S1 N1 C1 -148.8(4) 7_565 . . 7_565 ?
O2 S1 N1 C1 -37.0(5) . . . 7_565 ?
O2 S1 N1 C1 37.0(5) 7_565 . . . ?
O1A S1 N1 C1 -173.2(7) . . . . ?
O1A S1 N1 C1 -1.0(8) 7_565 . . . ?
O1A S1 N1 C1 1.0(8) . . . 7_565 ?
O1A S1 N1 C1 173.2(7) 7_565 . . 7_565 ?
O2A S1 N1 C1 127.0(9) . . . . ?
O2A S1 N1 C1 -58.8(9) . . . 7_565 ?
O2A S1 N1 C1 58.8(9) 7_565 . . . ?
O2A S1 N1 C1 -127.0(9) 7_565 . . 7_565 ?

_shelx_res_file                  
;
TITL yzh_211112_1_293k_auto_a.res in Pnma
    yzh_211112_1_293k_auto.res
    created by SHELXL-2018/3 at 14:30:24 on 11-Dec-2022
REM Old TITL YZH_211112_1_293K_auto in Pnma
REM SHELXT solution in Pnma
REM R1 0.213, Rweak 0.582, Alpha 0.040, Orientation as input
REM Formula found by SHELXT: C9 N2 O2 S
CELL 1.54184 12.6737 10.861 6.7004 90 90 90
ZERR 4 0.0004 0.0004 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H N O S
UNIT 28 40 8 16 4
EQIV $1 +X,0.5-Y,+Z
DFIX 1.48 S1 O1A
DFIX 1.43 0.01 S1 O1A S1 O2 S1 O2A S1 O1
SADI S1 O2 S1 O2A
SADI S1 O1 S1 O1A
SADI S1 O1A S1 O2A S1 O2 S1 O1 S1 N1
DELU S1 O1 > O2A
RIGU 0.01 0.01 S1 O1 > O2A
ISOR 0.01 0.01 O2A O2 O1A O1

L.S. 20 0 0
PLAN  5
SIZE 0.14 0.14 0.18
TEMP 20
FREE O2A O1A
FREE O2A O2A_$1
FREE O1 O1_$1
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\YZH_211112_1_293K_auto.hkl">
REM </olex2.extras>

WGHT    0.137400    0.483600
EXTI    0.027907
FVAR       1.28311   0.69973
S1    5    0.183316    0.250000    0.074837    10.50000    0.06857    0.10261 =
         0.05765    0.00000   -0.00993    0.00000
N1    3    0.272019    0.250000    0.276184    10.50000    0.06033    0.04746 =
         0.06351    0.00000   -0.00666    0.00000
N2    3    0.462766    0.250000    0.775689    10.50000    0.06540    0.05849 =
         0.05971    0.00000   -0.00969    0.00000
C1    1    0.303772    0.357523    0.362115    11.00000    0.06392    0.04107 =
         0.06477    0.00159   -0.00140    0.00287
AFIX  43
H1    2    0.281709    0.431516    0.306099    11.00000   -1.20000
AFIX   0
C2    1    0.365750    0.360650    0.524711    11.00000    0.06451    0.04032 =
         0.06387   -0.00380   -0.00236   -0.00004
AFIX  43
H2    2    0.385624    0.436113    0.578462    11.00000   -1.20000
AFIX   0
C3    1    0.401225    0.250000    0.615341    10.50000    0.05058    0.04709 =
         0.05501    0.00000    0.00351    0.00000
C4    1    0.496002    0.364885    0.871060    11.00000    0.09092    0.08244 =
         0.07348   -0.01612   -0.01694   -0.00876
AFIX 137
H4A   2    0.536624    0.412753    0.778305    11.00000   -1.50000
H4B   2    0.538299    0.346443    0.986097    11.00000   -1.50000
H4C   2    0.434880    0.410805    0.911325    11.00000   -1.50000
AFIX   0
PART 1
O1    4    0.095221    0.178466    0.160588    21.00000    0.08804    0.18734 =
         0.10311    0.00801   -0.01603   -0.02337
O2    4    0.216332    0.141899   -0.035572    21.00000    0.14802    0.06965 =
         0.09252   -0.00458   -0.03162   -0.03036
PART 0
PART 2
O1A   4    0.154477    0.127806    0.030390   -21.00000    0.10901    0.10556 =
         0.11591   -0.00886    0.00438   -0.02160
O2A   4    0.246887    0.175359   -0.059871   -21.00000    0.11519    0.13633 =
         0.10790   -0.01615    0.03370   -0.01337
HKLF 4




REM  yzh_211112_1_293k_auto_a.res in Pnma
REM wR2 = 0.2287, GooF = S = 1.111, Restrained GooF = 1.618 for all data
REM R1 = 0.0735 for 821 Fo > 4sig(Fo) and 0.0787 for all 949 data
REM 91 parameters refined using 59 restraints

END

WGHT      0.1369      0.4840

REM Highest difference peak  0.447,  deepest hole -0.562,  1-sigma level  0.096
Q1    1   0.4806  0.2175  0.8261  11.00000  0.05    0.31
Q2    1   0.3951  0.3141  0.5749  11.00000  0.05    0.27
Q3    1   0.3832  0.2500  0.5405  10.50000  0.05    0.27
Q4    1   0.5755  0.3585  0.8519  11.00000  0.05    0.24
Q5    1   0.2081  0.2182  0.2283  11.00000  0.05    0.21
;
_shelx_res_checksum              7893
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_yzh_211112_dcm_328k_auto
_database_code_depnum_ccdc_archive 'CCDC 2217830'
loop_
_audit_author_name
_audit_author_address
ABC
;NanChang university
China
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H10 N2 O4 S'
_chemical_formula_sum            'C7 H10 N2 O4 S'
_chemical_formula_weight         218.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.6831(3)
_cell_length_b                   10.8758(2)
_cell_length_c                   6.7333(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     928.78(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    327.97(10)
_cell_measurement_theta_max      75.2300
_cell_measurement_theta_min      4.0620
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    3.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.708
_diffrn_reflns_theta_min         6.983
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      327.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 112.00   0.50    0.05    --   45.18 160.00 -95.00   50
  2  ω     90.00 170.00   0.50    0.20    --  107.00  45.00  30.00  160
  3  ω     90.00 177.00   0.50    0.20    --  107.00  45.00  90.00  174
  4  ω     71.00  96.00   0.50    0.20    --  107.00-125.00-120.00   50
  5  ω     35.00  65.00   0.50    0.20    --  107.00-125.00-120.00   60
  6  ω     51.00  91.00   0.50    0.20    --  107.00 -94.00-150.00   80
  7  ω     53.00  78.00   0.50    0.05    --   45.18-160.00-126.00   50
  8  ω     47.00  89.00   0.50    0.05    --   45.18-117.00  25.00   84
  9  ω     51.00 107.00   0.50    0.20    --  107.00-125.00  90.00  112
 10  ω     47.00  72.00   0.50    0.20    --  107.00-117.00  25.00   50
 11  ω    -32.00  28.00   0.50    0.05    --   45.18 -19.00 -60.00  120
 12  ω     46.00  71.00   0.50    0.20    --  107.00 -61.00-150.00   50
 13  ω     39.00  64.00   0.50    0.20    --  107.00 -61.00   0.00   50
 14  ω    -24.00  33.00   0.50    0.05    --  -45.18  19.00 -60.00  114
 15  ω    -76.00 -51.00   0.50    0.20    -- -102.00 117.00 112.00   50
 16  ω   -108.00 -83.00   0.50    0.20    -- -102.00 117.00 112.00   50
 17  ω   -135.00 -45.00   0.50    0.20    -- -102.00 160.00 -95.00  180
 18  ω    -56.00 -30.00   0.50    0.20    -- -102.00  61.00-120.00   52
 19  ω    -98.00 -30.00   0.50    0.05    --  -45.18 -57.00-150.00  136
 20  ω    -89.00 -58.00   0.50    0.05    --  -45.18-160.00-126.00   62
 21  ω   -170.00 -79.00   0.50    0.20    -- -102.00-117.00  25.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1112154000
_diffrn_orient_matrix_UB_12      0.0277982000
_diffrn_orient_matrix_UB_13      0.0802273000
_diffrn_orient_matrix_UB_21      -0.0372742000
_diffrn_orient_matrix_UB_22      -0.0313088000
_diffrn_orient_matrix_UB_23      0.2117267000
_diffrn_orient_matrix_UB_31      0.0315638000
_diffrn_orient_matrix_UB_32      -0.1353476000
_diffrn_orient_matrix_UB_33      -0.0325989000
_diffrn_oxdiff_digest_frames     
;
010c64fa9d627d48baa087b6695ff6fa0700050ffcb
;
_diffrn_oxdiff_digest_hkl        
;
01d64d47dee428f950455f00ac384c76648863
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                913
_reflns_number_total             987
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         987
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1452P)²+0.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O2 \\sim S1-O2A
 with sigma of 0.02
 S1-O1 \\sim S1-O1A
 with sigma of 0.02
3. Rigid bond restraints
 S1, O1, O2, O1A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O1A \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 S1, O1, O2, O1A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
7.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.81713(9) 0.750000 0.92160(15) 0.0812(6) Uani 1 2 d DS TU P . .
N1 N 0.7278(2) 0.750000 0.7184(5) 0.0606(9) Uani 1 2 d S T P A .
N2 N 0.5365(3) 0.750000 0.2261(5) 0.0666(9) Uani 1 2 d S T P . .
C1 C 0.6968(2) 0.6429(2) 0.6358(4) 0.0611(8) Uani 1 1 d . . . . .
H1 H 0.719452 0.569290 0.691871 0.073 Uiso 1 1 calc R . . A .
C2 C 0.6341(2) 0.6396(2) 0.4744(4) 0.0608(8) Uani 1 1 d . . . . .
H2 H 0.613793 0.564174 0.421674 0.073 Uiso 1 1 calc R . . . .
C3 C 0.5988(3) 0.750000 0.3843(5) 0.0549(9) Uani 1 2 d S T P . .
C4 C 0.5037(3) 0.6360(3) 0.1317(6) 0.0907(11) Uani 1 1 d . . . . .
H4A H 0.564212 0.595162 0.076949 0.136 Uiso 1 1 calc GR . . . .
H4B H 0.454427 0.653844 0.027361 0.136 Uiso 1 1 calc GR . . . .
H4C H 0.470822 0.583614 0.228322 0.136 Uiso 1 1 calc GR . . . .
O1 O 0.9045(4) 0.8235(6) 0.8373(8) 0.129(2) Uani 0.671(9) 1 d D U . A 1
O2 O 0.7815(7) 0.8593(5) 1.0334(11) 0.1099(19) Uani 0.671(9) 1 d D U . A 1
O1A O 0.8421(10) 0.8646(10) 0.9597(18) 0.109(3) Uani 0.329(9) 1 d D U . A 2
O2A O 0.7539(13) 0.8233(14) 1.060(3) 0.119(3) Uani 0.329(9) 1 d D U . A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0788(9) 0.1031(11) 0.0618(8) 0.000 -0.0122(5) 0.000
N1 0.0670(18) 0.0519(15) 0.0631(17) 0.000 -0.0059(14) 0.000
N2 0.0731(19) 0.0633(17) 0.0634(18) 0.000 -0.0076(15) 0.000
C1 0.0703(15) 0.0449(12) 0.0681(15) 0.0010(10) -0.0036(12) 0.0029(9)
C2 0.0702(15) 0.0439(13) 0.0684(15) -0.0031(10) -0.0009(12) -0.0016(9)
C3 0.0563(18) 0.0502(16) 0.0580(18) 0.000 0.0023(14) 0.000
C4 0.102(2) 0.091(2) 0.0784(19) -0.0153(16) -0.0206(19) -0.0104(19)
O1 0.091(3) 0.196(4) 0.101(3) 0.011(3) -0.016(2) -0.027(3)
O2 0.156(6) 0.079(3) 0.095(4) -0.004(3) -0.018(3) -0.034(3)
O1A 0.121(6) 0.108(4) 0.098(5) -0.014(4) -0.007(4) -0.032(5)
O2A 0.136(7) 0.124(6) 0.097(5) -0.015(6) 0.017(5) -0.029(6)

_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 N1 1.776(3) . ?
S1 O1 1.480(5) 7_575 ?
S1 O1 1.480(5) . ?
S1 O2 1.478(6) . ?
S1 O2 1.478(6) 7_575 ?
S1 O1A 1.311(9) . ?
S1 O1A 1.311(9) 7_575 ?
S1 O2A 1.466(12) 7_575 ?
S1 O2A 1.466(12) . ?
N1 C1 1.349(3) . ?
N1 C1 1.349(3) 7_575 ?
N2 C3 1.326(5) . ?
N2 C4 1.455(3) . ?
N2 C4 1.455(3) 7_575 ?
C1 H1 0.9300 . ?
C1 C2 1.347(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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 N1 100.5(2) . . ?
O1 S1 N1 100.5(2) 7_575 . ?
O1 S1 O1 65.4(5) . 7_575 ?
O2 S1 N1 101.4(3) 7_575 . ?
O2 S1 N1 101.4(3) . . ?
O2 S1 O1 149.2(4) 7_575 . ?
O2 S1 O1 89.4(4) . . ?
O2 S1 O1 149.2(4) . 7_575 ?
O2 S1 O1 89.4(4) 7_575 7_575 ?
O2 S1 O2 107.1(5) 7_575 . ?
O1A S1 N1 107.7(5) . . ?
O1A S1 N1 107.7(5) 7_575 . ?
O1A S1 O1A 143.8(11) . 7_575 ?
O1A S1 O2A 59.4(7) . . ?
O1A S1 O2A 121.6(9) 7_575 . ?
O2A S1 N1 98.1(8) 7_575 . ?
O2A S1 N1 98.1(8) . . ?
C1 N1 S1 120.19(16) 7_575 . ?
C1 N1 S1 120.19(16) . . ?
C1 N1 C1 119.4(3) . 7_575 ?
C3 N2 C4 121.44(19) . 7_575 ?
C3 N2 C4 121.44(19) . . ?
C4 N2 C4 117.0(4) 7_575 . ?
N1 C1 H1 119.1 . . ?
C2 C1 N1 121.8(2) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
N2 C3 C2 122.14(16) . . ?
N2 C3 C2 122.14(16) . 7_575 ?
C2 C3 C2 115.7(3) . 7_575 ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
S1 N1 C1 C2 -176.0(2) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
C1 N1 C1 C2 -1.2(6) 7_575 . . . ?
C1 C2 C3 N2 -179.6(3) . . . . ?
C1 C2 C3 C2 0.3(5) . . . 7_575 ?
C4 N2 C3 C2 178.0(3) . . . 7_575 ?
C4 N2 C3 C2 2.2(6) 7_575 . . 7_575 ?
C4 N2 C3 C2 -2.2(6) . . . . ?
C4 N2 C3 C2 -178.0(3) 7_575 . . . ?
O1 S1 N1 C1 54.1(4) 7_575 . . . ?
O1 S1 N1 C1 -54.1(4) . . . 7_575 ?
O1 S1 N1 C1 120.8(4) . . . . ?
O1 S1 N1 C1 -120.8(4) 7_575 . . 7_575 ?
O2 S1 N1 C1 -37.5(4) 7_575 . . . ?
O2 S1 N1 C1 147.7(4) 7_575 . . 7_575 ?
O2 S1 N1 C1 -147.7(4) . . . . ?
O2 S1 N1 C1 37.5(4) . . . 7_575 ?
O1A S1 N1 C1 173.7(6) . . . . ?
O1A S1 N1 C1 1.1(7) 7_575 . . . ?
O1A S1 N1 C1 -1.1(7) . . . 7_575 ?
O1A S1 N1 C1 -173.7(6) 7_575 . . 7_575 ?
O2A S1 N1 C1 125.9(7) 7_575 . . 7_575 ?
O2A S1 N1 C1 59.3(7) . . . 7_575 ?
O2A S1 N1 C1 -59.3(7) 7_575 . . . ?
O2A S1 N1 C1 -125.9(7) . . . . ?

_shelx_res_file                  
;
TITL yzh_211112_dcm_328k_auto_a.res in Pnma
    yzh_211112_dcm_328k_auto.res
    created by SHELXL-2018/3 at 14:13:05 on 11-Dec-2022
REM Old TITL YZH_211112_DCM_328K_auto in Pnma
REM SHELXT solution in Pnma
REM R1 0.237, Rweak 0.246, Alpha 0.032, Orientation as input
REM Formula found by SHELXT: C10 N O2 S
CELL 1.54184 12.6831 10.8758 6.7333 90 90 90
ZERR 4 0.0003 0.0002 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H N O S
UNIT 28 40 8 16 4
EQIV $1 +X,1.5-Y,+Z
SADI S1 O2 S1 O2A
SADI S1 O1 S1 O1A
DELU S1 O1 > O2A
SIMU 0.01 0.01 2 O1 > O2A
RIGU 0.01 0.01 S1 O1 > O2A

L.S. 10
PLAN  10
SIZE 0.14 0.14 0.16
TEMP 55
FREE O2A O2A_$1
FREE O1A O2A
FREE O1 O1_$1
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\YZH_211112_DCM_328K_auto.hkl">
REM </olex2.extras>

WGHT    0.145200    0.302800
EXTI    0.043103
FVAR       1.15113   0.67139
S1    5    0.817128    0.750000    0.921600    10.50000    0.07883    0.10307 =
         0.06176    0.00000   -0.01221    0.00000
N1    3    0.727771    0.750000    0.718440    10.50000    0.06696    0.05185 =
         0.06307    0.00000   -0.00595    0.00000
N2    3    0.536495    0.750000    0.226146    10.50000    0.07307    0.06335 =
         0.06344    0.00000   -0.00760    0.00000
C1    1    0.696846    0.642871    0.635848    11.00000    0.07027    0.04489 =
         0.06806    0.00095   -0.00356    0.00291
AFIX  43
H1    2    0.719452    0.569290    0.691871    11.00000   -1.20000
AFIX   0
C2    1    0.634114    0.639561    0.474443    11.00000    0.07018    0.04389 =
         0.06836   -0.00306   -0.00086   -0.00157
AFIX  43
H2    2    0.613793    0.564174    0.421674    11.00000   -1.20000
AFIX   0
C3    1    0.598776    0.750000    0.384252    10.50000    0.05635    0.05022 =
         0.05801    0.00000    0.00233    0.00000
C4    1    0.503701    0.635960    0.131662    11.00000    0.10224    0.09144 =
         0.07839   -0.01526   -0.02063   -0.01043
AFIX 137
H4A   2    0.564212    0.595162    0.076949    11.00000   -1.50000
H4B   2    0.454427    0.653844    0.027361    11.00000   -1.50000
H4C   2    0.470822    0.583614    0.228322    11.00000   -1.50000
AFIX   0
PART 1
O1    4    0.904481    0.823541    0.837335    21.00000    0.09144    0.19561 =
         0.10092    0.01145   -0.01577   -0.02738
O2    4    0.781522    0.859293    1.033447    21.00000    0.15596    0.07890 =
         0.09474   -0.00386   -0.01831   -0.03353
PART 0
PART 2
O1A   4    0.842077    0.864589    0.959705   -21.00000    0.12079    0.10831 =
         0.09791   -0.01387   -0.00675   -0.03166
O2A   4    0.753893    0.823273    1.060201   -21.00000    0.13619    0.12401 =
         0.09678   -0.01496    0.01682   -0.02861
HKLF 4




REM  yzh_211112_dcm_328k_auto_a.res in Pnma
REM wR2 = 0.2260, GooF = S = 1.125, Restrained GooF = 1.233 for all data
REM R1 = 0.0662 for 913 Fo > 4sig(Fo) and 0.0685 for all 987 data
REM 91 parameters refined using 46 restraints

END

WGHT      0.1450      0.3039

REM Highest difference peak  0.301,  deepest hole -0.469,  1-sigma level  0.078
Q1    1   0.8821  0.7500  0.8341  10.50000  0.05    0.30
Q2    1   0.7185  0.6556  0.6546  11.00000  0.05    0.27
Q3    1   0.7558  0.7500  0.7855  10.50000  0.05    0.26
Q4    1   0.5370  0.7202  0.1896  11.00000  0.05    0.23
Q5    1   0.6147  0.6988  0.4299  11.00000  0.05    0.22
Q6    1   0.7966  0.7293  0.8996  11.00000  0.05    0.21
Q7    1   0.5548  0.7500  0.2883  10.50000  0.05    0.20
Q8    1   0.7484  0.5871  0.6762  11.00000  0.05    0.19
Q9    1   0.4587  0.6354  0.1530  11.00000  0.05    0.18
Q10   1   0.5325  0.5475  0.1971  11.00000  0.05    0.18
;
_shelx_res_checksum              64279
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.443
_oxdiff_exptl_absorpt_empirical_full_min 0.677
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2225871'
loop_
_audit_author_name
_audit_author_address
LTP
;nanchang university
China
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 N2 O3 S'
_chemical_formula_sum            'C7 H10 N2 O3 S'
_chemical_formula_weight         202.23

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.6000(2)
_cell_length_b                   12.5544(3)
_cell_length_c                   10.8117(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.285(2)
_cell_angle_gamma                90.00
_cell_volume                     895.13(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    3517
_cell_measurement_theta_min      5.3770
_cell_measurement_theta_max      75.2090

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4497
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.40
_diffrn_reflns_theta_max         66.59
_reflns_number_total             1582
_reflns_number_gt                1433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0884P)²+0.3989P] 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         1582
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06572(8) 0.81430(4) 0.77688(5) 0.0282(3) Uani 1 1 d . . .
O1 O -0.0131(3) 0.82072(19) 0.65306(19) 0.0578(7) Uani 1 1 d . . .
O2 O 0.1636(3) 0.90710(14) 0.8271(2) 0.0486(5) Uani 1 1 d . . .
O3 O -0.0589(3) 0.76171(15) 0.86291(17) 0.0403(5) Uani 1 1 d . . .
N1 N 0.2700(3) 0.72432(15) 0.76312(17) 0.0259(4) Uani 1 1 d . . .
N2 N 0.7822(3) 0.53780(15) 0.74238(18) 0.0288(4) Uani 1 1 d . . .
C1 C 0.3493(3) 0.70240(17) 0.6516(2) 0.0261(5) Uani 1 1 d . . .
H1 H 0.2866 0.7303 0.5801 0.031 Uiso 1 1 calc R . .
C2 C 0.5160(3) 0.64139(17) 0.6418(2) 0.0260(5) Uani 1 1 d . . .
H2 H 0.5658 0.6275 0.5642 0.031 Uiso 1 1 calc R . .
C3 C 0.6167(3) 0.59806(16) 0.74970(19) 0.0246(5) Uani 1 1 d . . .
C4 C 0.5301(3) 0.62297(18) 0.8649(2) 0.0274(5) Uani 1 1 d . . .
H4 H 0.5889 0.5965 0.9382 0.033 Uiso 1 1 calc R . .
C5 C 0.3630(3) 0.68475(17) 0.8679(2) 0.0271(5) Uani 1 1 d . . .
H5 H 0.3097 0.7008 0.9441 0.033 Uiso 1 1 calc R . .
C6 C 0.8671(4) 0.5129(2) 0.6232(2) 0.0409(6) Uani 1 1 d . . .
H6A H 0.7648 0.4801 0.5703 0.061 Uiso 1 1 calc R . .
H6B H 0.9793 0.4649 0.6355 0.061 Uiso 1 1 calc R . .
H6C H 0.9128 0.5773 0.5854 0.061 Uiso 1 1 calc R . .
C7 C 0.8912(4) 0.4985(2) 0.8531(2) 0.0351(6) Uani 1 1 d . . .
H7A H 0.9174 0.5565 0.9093 0.053 Uiso 1 1 calc R . .
H7B H 1.0174 0.4674 0.8305 0.053 Uiso 1 1 calc R . .
H7C H 0.8106 0.4456 0.8923 0.053 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0262(4) 0.0315(4) 0.0267(4) -0.00151(19) 0.0006(2) 0.00340(19)
O1 0.0551(12) 0.0896(16) 0.0283(10) -0.0016(9) -0.0019(9) 0.0387(11)
O2 0.0387(10) 0.0278(9) 0.0792(15) -0.0057(9) 0.0014(9) 0.0007(7)
O3 0.0337(9) 0.0458(10) 0.0421(10) -0.0025(8) 0.0106(7) -0.0010(7)
N1 0.0270(9) 0.0291(9) 0.0217(9) -0.0005(7) 0.0009(7) 0.0011(7)
N2 0.0278(10) 0.0308(9) 0.0276(10) -0.0005(7) -0.0021(7) 0.0037(8)
C1 0.0315(11) 0.0264(11) 0.0203(11) 0.0014(8) -0.0001(8) -0.0018(8)
C2 0.0299(11) 0.0288(11) 0.0193(10) 0.0003(8) 0.0015(8) 0.0007(9)
C3 0.0281(10) 0.0208(10) 0.0249(11) -0.0010(8) -0.0007(8) -0.0028(8)
C4 0.0307(11) 0.0306(11) 0.0206(11) 0.0016(8) -0.0021(8) -0.0009(9)
C5 0.0308(11) 0.0315(12) 0.0191(11) -0.0001(8) 0.0008(8) -0.0020(9)
C6 0.0360(13) 0.0523(16) 0.0347(14) -0.0032(11) 0.0052(10) 0.0114(11)
C7 0.0325(12) 0.0369(12) 0.0352(13) 0.0048(10) -0.0061(10) 0.0058(10)

_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 1.419(2) . ?
S1 O3 1.4278(18) . ?
S1 O2 1.429(2) . ?
S1 N1 1.7697(19) . ?
N1 C1 1.362(3) . ?
N1 C5 1.361(3) . ?
N2 C3 1.334(3) . ?
N2 C7 1.458(3) . ?
N2 C6 1.459(3) . ?
C1 C2 1.349(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.427(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(3) . ?
C4 C5 1.350(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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 O3 116.22(13) . . ?
O1 S1 O2 117.08(14) . . ?
O3 S1 O2 113.15(12) . . ?
O1 S1 N1 102.05(10) . . ?
O3 S1 N1 102.72(10) . . ?
O2 S1 N1 102.58(10) . . ?
C1 N1 C5 119.16(19) . . ?
C1 N1 S1 121.63(15) . . ?
C5 N1 S1 118.86(15) . . ?
C3 N2 C7 121.46(19) . . ?
C3 N2 C6 121.2(2) . . ?
C7 N2 C6 117.28(19) . . ?
C2 C1 N1 121.9(2) . . ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N2 C3 C4 122.3(2) . . ?
N2 C3 C2 121.6(2) . . ?
C4 C3 C2 116.1(2) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 N1 122.1(2) . . ?
C4 C5 H5 119.0 . . ?
N1 C5 H5 119.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.079
