# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2342735'
loop_
_audit_author_name
_audit_author_address
'Jiwei Sang'
;Jiwei Sang
China
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 N2 O4 S'
_chemical_formula_sum            'C12 H16 N2 O4 S'
_chemical_formula_weight         284.33

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.691(2)
_cell_length_b                   5.5958(5)
_cell_length_c                   19.8517(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.73
_cell_angle_gamma                90
_cell_volume                     2632.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      68.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.316
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33666
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         68.916
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4822
_reflns_number_gt                4283
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0574P)²+1.7098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4822
_refine_ls_number_parameters     349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.90023(2) 0.24731(7) 0.63652(2) 0.01556(12) Uani 1 1 d . . . . .
S2 S 0.59305(2) 0.26367(7) 0.23579(2) 0.01439(12) Uani 1 1 d . . . . .
O1 O 0.91280(5) 0.5577(2) 0.48090(7) 0.0220(3) Uani 1 1 d . . . . .
H1 H 0.9197(10) 0.602(4) 0.4430(13) 0.033 Uiso 1 1 d . U . . .
O4 O 0.90409(5) 0.3618(2) 0.70312(6) 0.0221(3) Uani 1 1 d . . . . .
O5 O 0.58406(5) -0.0490(2) 0.06983(7) 0.0237(3) Uani 1 1 d . . . . .
H7 H 0.5783(9) -0.118(4) 0.0231(14) 0.036 Uiso 1 1 d . U . . .
O6 O 0.42295(5) 0.2665(2) 0.05563(6) 0.0177(3) Uani 1 1 d . . . . .
O7 O 0.58701(5) 0.1512(2) 0.29716(6) 0.0212(3) Uani 1 1 d . . . . .
O8 O 0.61444(5) 0.5030(2) 0.24261(6) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.86842(6) 0.3940(3) 0.44668(8) 0.0195(3) Uani 1 1 d . . . . .
O2 O 1.07237(5) 0.2529(2) 0.63639(7) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.87947(5) 0.0076(2) 0.62077(6) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.96396(6) 0.2443(2) 0.63843(8) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.62892(6) 0.1113(3) 0.08239(8) 0.0208(3) Uani 1 1 d . U . . .
N4 N 0.53037(6) 0.2684(2) 0.17020(8) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.79705(7) 0.1558(3) 0.45824(9) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.80160(8) -0.0281(3) 0.41357(10) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.834527 -0.039908 0.402941 0.027 Uiso 1 1 calc R U . . .
C3 C 0.75853(8) -0.1946(4) 0.38431(11) 0.0290(4) Uani 1 1 d . . . . .
H3 H 0.762331 -0.319643 0.354168 0.035 Uiso 1 1 calc R U . . .
C4 C 0.71054(8) -0.1791(4) 0.39879(11) 0.0303(5) Uani 1 1 d . . . . .
H4 H 0.681093 -0.292785 0.378815 0.036 Uiso 1 1 calc R U . . .
C5 C 0.70552(8) 0.0035(4) 0.44269(11) 0.0344(5) Uani 1 1 d . . . . .
H5 H 0.672203 0.015599 0.452431 0.041 Uiso 1 1 calc R U . . .
C6 C 0.74832(8) 0.1692(4) 0.47274(10) 0.0277(4) Uani 1 1 d . . . . .
H6 H 0.744383 0.292394 0.503358 0.033 Uiso 1 1 calc R U . . .
C7 C 0.84291(7) 0.3352(3) 0.48870(9) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.85654(7) 0.4387(3) 0.56390(9) 0.0186(4) Uani 1 1 d . . . . .
H8A H 0.820830 0.469899 0.570391 0.022 Uiso 1 1 calc R U . . .
H8B H 0.875996 0.593682 0.567413 0.022 Uiso 1 1 calc R U . . .
C9 C 0.97685(7) 0.1006(3) 0.58450(9) 0.0169(4) Uani 1 1 d . . . . .
H9A H 0.968498 0.193080 0.539000 0.020 Uiso 1 1 calc R U . . .
H9B H 0.953775 -0.046877 0.572538 0.020 Uiso 1 1 calc R U . . .
C10 C 1.03900(7) 0.0388(3) 0.61863(9) 0.0175(4) Uani 1 1 d . . . . .
H10A H 1.046720 -0.056563 0.663477 0.021 Uiso 1 1 calc R U . . .
H10B H 1.049370 -0.058849 0.584105 0.021 Uiso 1 1 calc R U . . .
C11 C 0.99853(7) 0.4632(3) 0.65982(9) 0.0184(4) Uani 1 1 d . . . . .
H11A H 0.989901 0.550926 0.697559 0.022 Uiso 1 1 calc R U . . .
H11B H 0.990201 0.569114 0.616966 0.022 Uiso 1 1 calc R U . . .
C12 C 1.06008(7) 0.3902(3) 0.68961(9) 0.0181(4) Uani 1 1 d . . . . .
H12A H 1.084171 0.534739 0.702544 0.022 Uiso 1 1 calc R U . . .
H12B H 1.068701 0.294017 0.734487 0.022 Uiso 1 1 calc R U . . .
C13 C 0.69948(7) 0.3493(3) 0.16777(9) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.69556(8) 0.5369(3) 0.12001(10) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.662872 0.552832 0.076326 0.028 Uiso 1 1 calc R U . . .
C15 C 0.73911(8) 0.7001(4) 0.13593(12) 0.0300(4) Uani 1 1 d . . . . .
H15 H 0.736108 0.827484 0.103006 0.036 Uiso 1 1 calc R U . . .
C16 C 0.78722(8) 0.6796(4) 0.19958(12) 0.0312(5) Uani 1 1 d . . . . .
H16 H 0.816965 0.792435 0.210153 0.037 Uiso 1 1 calc R U . . .
C17 C 0.79152(8) 0.4940(4) 0.24747(11) 0.0332(5) Uani 1 1 d . . . . .
H17 H 0.824445 0.478615 0.290893 0.040 Uiso 1 1 calc R U . . .
C18 C 0.74807(8) 0.3307(4) 0.23233(10) 0.0259(4) Uani 1 1 d . . . . .
H18 H 0.751073 0.205098 0.265813 0.031 Uiso 1 1 calc R U . . .
C19 C 0.65320(7) 0.1723(3) 0.15039(9) 0.0165(3) Uani 1 1 d . U . . .
C20 C 0.63800(7) 0.0721(3) 0.21084(9) 0.0173(3) Uani 1 1 d . . . . .
H20A H 0.673066 0.043533 0.254255 0.021 Uiso 1 1 calc R U . . .
H20B H 0.618976 -0.083886 0.195078 0.021 Uiso 1 1 calc R U . . .
C21 C 0.51900(7) 0.4129(3) 0.10383(9) 0.0166(3) Uani 1 1 d . . . . .
H21A H 0.528188 0.320168 0.067391 0.020 Uiso 1 1 calc R U . . .
H21B H 0.542469 0.559254 0.115955 0.020 Uiso 1 1 calc R U . . .
C22 C 0.45704(7) 0.4785(3) 0.07322(9) 0.0169(4) Uani 1 1 d . . . . .
H22A H 0.448393 0.573947 0.109583 0.020 Uiso 1 1 calc R U . . .
H22B H 0.448237 0.576976 0.028749 0.020 Uiso 1 1 calc R U . . .
C23 C 0.43380(7) 0.1264(3) 0.12049(9) 0.0180(4) Uani 1 1 d . . . . .
H23A H 0.409506 -0.017579 0.107871 0.022 Uiso 1 1 calc R U . . .
H23B H 0.424100 0.221219 0.156109 0.022 Uiso 1 1 calc R U . . .
C24 C 0.49519(7) 0.0509(3) 0.15498(10) 0.0182(4) Uani 1 1 d . . . . .
H24A H 0.502255 -0.037452 0.200896 0.022 Uiso 1 1 calc R U . . .
H24B H 0.504546 -0.055184 0.121337 0.022 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 O3 1.4328(13) . ?
S1 O4 1.4377(12) . ?
S1 N2 1.6231(15) . ?
S1 C8 1.7985(17) . ?
S2 O7 1.4320(12) . ?
S2 O8 1.4339(13) . ?
S2 N4 1.6337(14) . ?
S2 C20 1.7805(17) . ?
O1 N1 1.4150(19) . ?
O5 N3 1.4048(19) . ?
O6 C22 1.435(2) . ?
O6 C23 1.440(2) . ?
N1 C7 1.287(2) . ?
O2 C10 1.436(2) . ?
O2 C12 1.437(2) . ?
N2 C9 1.475(2) . ?
N2 C11 1.476(2) . ?
N3 C19 1.295(2) . ?
N4 C21 1.476(2) . ?
N4 C24 1.476(2) . ?
C1 C6 1.391(3) . ?
C1 C2 1.392(3) . ?
C1 C7 1.487(2) . ?
C2 C3 1.390(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.385(3) . ?
C7 C8 1.511(2) . ?
C9 C10 1.514(2) . ?
C11 C12 1.515(2) . ?
C13 C14 1.392(3) . ?
C13 C18 1.405(2) . ?
C13 C19 1.482(2) . ?
C14 C15 1.383(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.383(3) . ?
C19 C20 1.506(2) . ?
C21 C22 1.513(2) . ?
C23 C24 1.517(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.36(7) . . ?
O3 S1 N2 106.40(7) . . ?
O4 S1 N2 105.83(7) . . ?
O3 S1 C8 108.55(8) . . ?
O4 S1 C8 105.77(8) . . ?
N2 S1 C8 109.66(8) . . ?
O7 S2 O8 119.59(7) . . ?
O7 S2 N4 106.72(7) . . ?
O8 S2 N4 106.50(7) . . ?
O7 S2 C20 105.49(8) . . ?
O8 S2 C20 108.82(8) . . ?
N4 S2 C20 109.48(8) . . ?
C22 O6 C23 110.10(12) . . ?
C7 N1 O1 111.86(14) . . ?
C10 O2 C12 110.31(12) . . ?
C9 N2 C11 112.47(13) . . ?
C9 N2 S1 119.74(11) . . ?
C11 N2 S1 119.18(11) . . ?
C19 N3 O5 112.66(14) . . ?
C21 N4 C24 112.01(13) . . ?
C21 N4 S2 120.97(11) . . ?
C24 N4 S2 119.13(11) . . ?
C6 C1 C2 118.39(17) . . ?
C6 C1 C7 120.96(17) . . ?
C2 C1 C7 120.65(15) . . ?
C3 C2 C1 120.81(17) . . ?
C4 C3 C2 120.30(19) . . ?
C3 C4 C5 119.30(18) . . ?
C4 C5 C6 121.00(19) . . ?
C5 C6 C1 120.20(19) . . ?
N1 C7 C1 115.54(15) . . ?
N1 C7 C8 124.09(16) . . ?
C1 C7 C8 120.37(14) . . ?
C7 C8 S1 113.48(12) . . ?
N2 C9 C10 107.07(13) . . ?
O2 C10 C9 110.21(14) . . ?
N2 C11 C12 108.06(14) . . ?
O2 C12 C11 110.48(13) . . ?
C14 C13 C18 118.82(17) . . ?
C14 C13 C19 120.34(15) . . ?
C18 C13 C19 120.85(16) . . ?
C15 C14 C13 120.20(17) . . ?
C14 C15 C16 120.69(19) . . ?
C17 C16 C15 119.58(18) . . ?
C18 C17 C16 120.22(18) . . ?
C17 C18 C13 120.49(18) . . ?
N3 C19 C13 116.03(15) . . ?
N3 C19 C20 124.29(16) . . ?
C13 C19 C20 119.67(14) . . ?
C19 C20 S2 113.15(12) . . ?
N4 C21 C22 107.82(13) . . ?
O6 C22 C21 110.22(14) . . ?
O6 C23 C24 111.32(14) . . ?
N4 C24 C23 108.09(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N2 C9 39.82(14) . . . . ?
O4 S1 N2 C9 168.95(12) . . . . ?
C8 S1 N2 C9 -77.39(14) . . . . ?
O3 S1 N2 C11 -174.77(12) . . . . ?
O4 S1 N2 C11 -45.64(14) . . . . ?
C8 S1 N2 C11 68.02(14) . . . . ?
O7 S2 N4 C21 168.00(12) . . . . ?
O8 S2 N4 C21 39.20(14) . . . . ?
C20 S2 N4 C21 -78.29(14) . . . . ?
O7 S2 N4 C24 -45.39(14) . . . . ?
O8 S2 N4 C24 -174.19(12) . . . . ?
C20 S2 N4 C24 68.32(14) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C7 C1 C2 C3 -179.27(16) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C7 C1 C6 C5 178.66(18) . . . . ?
O1 N1 C7 C1 -177.62(13) . . . . ?
O1 N1 C7 C8 3.2(2) . . . . ?
C6 C1 C7 N1 -143.64(18) . . . . ?
C2 C1 C7 N1 35.4(2) . . . . ?
C6 C1 C7 C8 35.6(2) . . . . ?
C2 C1 C7 C8 -145.33(17) . . . . ?
N1 C7 C8 S1 -100.03(18) . . . . ?
C1 C7 C8 S1 80.81(17) . . . . ?
O3 S1 C8 C7 -43.95(14) . . . . ?
O4 S1 C8 C7 -174.40(12) . . . . ?
N2 S1 C8 C7 71.90(14) . . . . ?
C11 N2 C9 C10 58.26(17) . . . . ?
S1 N2 C9 C10 -154.17(12) . . . . ?
C12 O2 C10 C9 62.50(17) . . . . ?
N2 C9 C10 O2 -59.57(17) . . . . ?
C9 N2 C11 C12 -57.25(17) . . . . ?
S1 N2 C11 C12 154.99(12) . . . . ?
C10 O2 C12 C11 -60.96(17) . . . . ?
N2 C11 C12 O2 57.00(18) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C19 C13 C14 C15 -179.20(17) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 0.9(3) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C19 C13 C18 C17 178.75(18) . . . . ?
O5 N3 C19 C13 -177.49(13) . . . . ?
O5 N3 C19 C20 3.7(2) . . . . ?
C14 C13 C19 N3 37.9(2) . . . . ?
C18 C13 C19 N3 -141.81(17) . . . . ?
C14 C13 C19 C20 -143.23(17) . . . . ?
C18 C13 C19 C20 37.0(2) . . . . ?
N3 C19 C20 S2 -99.42(18) . . . . ?
C13 C19 C20 S2 81.82(17) . . . . ?
O7 S2 C20 C19 -175.24(12) . . . . ?
O8 S2 C20 C19 -45.77(14) . . . . ?
N4 S2 C20 C19 70.25(14) . . . . ?
C24 N4 C21 C22 58.37(17) . . . . ?
S2 N4 C21 C22 -152.86(12) . . . . ?
C23 O6 C22 C21 61.54(16) . . . . ?
N4 C21 C22 O6 -59.77(16) . . . . ?
C22 O6 C23 C24 -60.18(17) . . . . ?
C21 N4 C24 C23 -56.63(17) . . . . ?
S2 N4 C24 C23 153.96(12) . . . . ?
O6 C23 C24 N4 56.61(18) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.061



