# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_lxq_40_auto
_database_code_depnum_ccdc_archive 'CCDC 2334209'
loop_
_audit_author_name
_audit_author_address
LXQ
;Y
China
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 N O4 S'
_chemical_formula_sum            'C15 H11 N O4 S'
_chemical_formula_weight         301.31
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.0912(3)
_cell_length_b                   5.88627(10)
_cell_length_c                   13.7901(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.188(2)
_cell_angle_gamma                90
_cell_volume                     1310.26(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10171
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3440
_cell_measurement_theta_min      5.4110
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.022
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00 120.00   0.50    0.05    --   47.63  57.00 -90.00  160
  2  ω    149.00 175.00   0.50    0.05    --  106.81  45.00-120.00   52
  3  ω     94.00 178.00   0.50    0.05    --  106.81  15.00-150.00  168
  4  ω    102.00 141.00   0.50    0.05    --  106.81  30.00-120.00   78
  5  ω    133.00 170.00   0.50    0.05    --  106.81  15.00-180.00   74
  6  ω    103.00 146.00   0.50    0.05    --  106.81  45.00-120.00   86
  7  ω    117.00 173.00   0.50    0.05    --  106.81  15.00 -90.00  112
  8  ω     94.00 132.00   0.50    0.05    --  106.81  45.00  60.00   76
  9  ω    150.00 175.00   0.50    0.05    --  106.81  45.00  60.00   50
 10  ω    132.00 165.00   0.50    0.05    --  106.81  81.00 108.00   66
 11  ω    -16.00  22.00   0.50    0.05    --   47.63 -19.00 -30.00   76
 12  ω     35.00  67.00   0.50    0.05    --  106.81 -61.00   0.00   64
 13  ω     35.00  75.00   0.50    0.05    --  106.81 -61.00  30.00   80
 14  ω     34.00  69.00   0.50    0.05    --  106.81 -61.00  90.00   70
 15  ω     39.00  64.00   0.50    0.05    --  106.81 -61.00 120.00   50
 16  ω     82.00 109.00   0.50    0.05    --  106.81-125.00 120.00   54
 17  ω     34.00  68.00   0.50    0.05    --  106.81-125.00 120.00   68
 18  ω     74.00 101.00   0.50    0.05    --  106.81 -81.00 -13.00   54
 19  ω     37.00  92.00   0.50    0.05    --  106.81 -94.00 -60.00  110
 20  ω     34.00  68.00   0.50    0.05    --  106.81 -94.00 -90.00   68
 21  ω     70.00 102.00   0.50    0.05    --  106.81 -94.00 -90.00   64
 22  ω     27.00  64.00   0.50    0.05    --   47.63 -81.00 -13.00   74
 23  ω    -20.00   5.00   0.50    0.05    --   47.63 -81.00 -13.00   50
 24  ω    -11.00  15.00   0.50    0.05    --  -47.63  19.00-180.00   52
 25  ω    -21.00  26.00   0.50    0.05    --  -47.63  19.00-120.00   94
 26  ω    -68.00 -32.00   0.50    0.05    -- -104.50  61.00 -90.00   72
 27  ω    -64.00 -34.00   0.50    0.05    -- -104.50  61.00 -30.00   60
 28  ω     -8.00  19.00   0.50    0.05    --  -47.63  19.00  90.00   54
 29  ω   -115.00 -74.00   0.50    0.05    --  -47.63-125.00  60.00   82
 30  ω   -119.00 -76.00   0.50    0.05    --  -47.63-125.00-180.00   86
 31  ω   -174.00 -84.00   0.50    0.05    -- -104.50 -94.00-150.00  180
 32  ω   -156.00 -80.00   0.50    0.05    -- -104.50 -81.00 -13.00  152
 33  ω   -151.00-124.00   0.50    0.05    -- -104.50 -61.00  60.00   54
 34  ω   -174.00-139.00   0.50    0.05    -- -104.50 -15.00  60.00   70
 35  ω   -113.00 -88.00   0.50    0.05    -- -104.50 -61.00  60.00   50
 36  ω   -117.00 -78.00   0.50    0.05    -- -104.50  81.00 108.00   78
 37  ω    -74.00 -35.00   0.50    0.05    -- -104.50  81.00 108.00   78
 38  ω    -99.00 -32.00   0.50    0.05    -- -104.50 125.00 120.00  134
 39  ω   -110.00 -39.00   0.50    0.05    -- -104.50 125.00 -30.00  142
 40  ω    -63.00  24.00   0.50    0.05    --  -47.63  81.00 108.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0659234000
_diffrn_orient_matrix_UB_12      -0.1537793000
_diffrn_orient_matrix_UB_13      0.0739342000
_diffrn_orient_matrix_UB_21      -0.0069226000
_diffrn_orient_matrix_UB_22      -0.1664954000
_diffrn_orient_matrix_UB_23      -0.0886862000
_diffrn_orient_matrix_UB_31      0.0686463000
_diffrn_orient_matrix_UB_32      0.1307519000
_diffrn_orient_matrix_UB_33      -0.0258900000
_diffrn_oxdiff_digest_frames     
;
01e58982ecd00190dde62ab305001052c2000430f84
;
_diffrn_oxdiff_digest_hkl        
;
01a684d81c563587069cff539ef53ad2dffc8e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2539
_reflns_number_total             2713
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.069
_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)+(0.0620P)²+0.9173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C18(H18), C7(H7), C23(H23), C22(H22), C6(H6), C20(H20), C8(H8),
 C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31162(2) 0.44284(7) 0.87750(3) 0.01948(14) Uani 1 1 d . . . . .
O2 O 0.26533(8) 0.4615(2) 0.94565(10) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.36449(10) 0.5595(3) 0.60122(14) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.351875 0.448651 0.548255 0.027 Uiso 1 1 calc R U . . .
O4 O 0.31572(7) 0.69439(19) 0.83606(9) 0.0216(3) Uani 1 1 d . . . . .
O16 O 0.12590(8) 0.0715(2) 0.63459(10) 0.0262(3) Uani 1 1 d . . . . .
C10 C 0.32751(10) 0.5468(3) 0.67737(13) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.01298(11) 0.5866(3) 0.65318(13) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.057341 0.685415 0.687699 0.026 Uiso 1 1 calc R U . . .
O14 O 0.39249(7) 0.3472(2) 0.91100(9) 0.0239(3) Uani 1 1 d . . . . .
C17 C 0.02940(10) 0.3681(3) 0.62510(12) 0.0191(3) Uani 1 1 d . . . . .
N13 N 0.25681(8) 0.2978(2) 0.77609(11) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.43886(10) 0.8965(3) 0.67968(15) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.475666 1.017005 0.679086 0.031 Uiso 1 1 calc R U . . .
C23 C -0.03709(10) 0.2274(3) 0.57226(13) 0.0227(4) Uani 1 1 d . . . . .
H23 H -0.026385 0.079255 0.552382 0.027 Uiso 1 1 calc R U . . .
C5 C 0.35010(10) 0.7084(3) 0.75519(13) 0.0201(3) Uani 1 1 d . . . . .
C22 C -0.11794(11) 0.3010(3) 0.54865(14) 0.0250(4) Uani 1 1 d . . . . .
H22 H -0.162459 0.204670 0.512084 0.030 Uiso 1 1 calc R U . . .
C11 C 0.26756(10) 0.3637(3) 0.67687(13) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.263626 0.237069 0.627143 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40436(10) 0.8837(3) 0.75798(14) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.417794 0.992635 0.811791 0.028 Uiso 1 1 calc R U . . .
C20 C -0.06864(11) 0.6587(3) 0.63036(13) 0.0236(4) Uani 1 1 d . . . . .
H20 H -0.079781 0.806442 0.650334 0.028 Uiso 1 1 calc R U . . .
C15 C 0.11404(10) 0.2707(3) 0.65038(13) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.41975(10) 0.7338(3) 0.60239(14) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.444549 0.741673 0.550102 0.030 Uiso 1 1 calc R U . . .
C21 C -0.13383(11) 0.5171(3) 0.57874(13) 0.0246(4) Uani 1 1 d . . . . .
H21 H -0.189342 0.567547 0.563908 0.029 Uiso 1 1 calc R U . . .
C12 C 0.18860(10) 0.4208(3) 0.69777(13) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.178613 0.583230 0.711511 0.024 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 1.4176(13) . ?
S1 O4 1.5970(12) . ?
S1 O14 1.4215(12) . ?
S1 N13 1.6435(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C9 C8 1.391(2) . ?
O4 C5 1.424(2) . ?
O16 C15 1.221(2) . ?
C10 C5 1.391(2) . ?
C10 C11 1.485(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(2) . ?
C18 C20 1.392(2) . ?
C17 C23 1.401(2) . ?
C17 C15 1.487(2) . ?
N13 C11 1.491(2) . ?
N13 C12 1.491(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(3) . ?
C7 C8 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(2) . ?
C5 C6 1.379(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.508(2) . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C15 C12 1.511(2) . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C12 H12 1.0000 . ?

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 O4 105.36(7) . . ?
O2 S1 O14 120.67(8) . . ?
O2 S1 N13 108.55(7) . . ?
O4 S1 N13 104.89(7) . . ?
O14 S1 O4 109.34(7) . . ?
O14 S1 N13 106.99(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.35(16) . . ?
C5 O4 S1 114.34(10) . . ?
C9 C10 C11 121.22(15) . . ?
C5 C10 C9 117.69(15) . . ?
C5 C10 C11 121.08(15) . . ?
C17 C18 H18 120.1 . . ?
C20 C18 H18 120.1 . . ?
C20 C18 C17 119.71(15) . . ?
C18 C17 C23 119.03(15) . . ?
C18 C17 C15 123.92(15) . . ?
C23 C17 C15 117.03(15) . . ?
C11 N13 S1 115.99(11) . . ?
C11 N13 C12 60.76(10) . . ?
C12 N13 S1 117.09(11) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.34(16) . . ?
C17 C23 H23 119.5 . . ?
C22 C23 C17 121.00(16) . . ?
C22 C23 H23 119.5 . . ?
C10 C5 O4 118.91(14) . . ?
C6 C5 O4 117.93(15) . . ?
C6 C5 C10 123.16(16) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.62(16) . . ?
C21 C22 H22 120.2 . . ?
C10 C11 N13 118.52(14) . . ?
C10 C11 H11 115.8 . . ?
C10 C11 C12 119.78(14) . . ?
N13 C11 H11 115.8 . . ?
N13 C11 C12 59.63(10) . . ?
C12 C11 H11 115.8 . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.11(16) . . ?
C5 C6 H6 120.9 . . ?
C18 C20 H20 119.7 . . ?
C21 C20 C18 120.63(16) . . ?
C21 C20 H20 119.7 . . ?
O16 C15 C17 122.27(15) . . ?
O16 C15 C12 118.19(15) . . ?
C17 C15 C12 119.54(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.31(17) . . ?
C7 C8 H8 119.8 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.99(16) . . ?
C20 C21 H21 120.0 . . ?
N13 C12 C11 59.61(10) . . ?
N13 C12 C15 112.13(13) . . ?
N13 C12 H12 117.9 . . ?
C11 C12 C15 117.86(14) . . ?
C11 C12 H12 117.9 . . ?
C15 C12 H12 117.9 . . ?

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 O4 C5 C10 42.15(18) . . . . ?
S1 O4 C5 C6 -138.05(13) . . . . ?
S1 N13 C11 C10 1.76(19) . . . . ?
S1 N13 C11 C12 -107.92(13) . . . . ?
S1 N13 C12 C11 106.12(13) . . . . ?
S1 N13 C12 C15 -143.61(12) . . . . ?
O2 S1 O4 C5 -171.78(10) . . . . ?
O2 S1 N13 C11 146.78(12) . . . . ?
O2 S1 N13 C12 77.94(13) . . . . ?
C9 C10 C5 O4 -177.64(14) . . . . ?
C9 C10 C5 C6 2.6(2) . . . . ?
C9 C10 C11 N13 155.01(15) . . . . ?
C9 C10 C11 C12 -135.60(16) . . . . ?
O4 S1 N13 C11 34.55(13) . . . . ?
O4 S1 N13 C12 -34.29(13) . . . . ?
O4 C5 C6 C7 179.25(14) . . . . ?
O16 C15 C12 N13 -37.1(2) . . . . ?
O16 C15 C12 C11 29.2(2) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C10 C5 C6 C7 -1.0(3) . . . . ?
C10 C11 C12 N13 -107.59(16) . . . . ?
C10 C11 C12 C15 151.81(15) . . . . ?
C18 C17 C23 C22 -0.6(3) . . . . ?
C18 C17 C15 O16 171.91(17) . . . . ?
C18 C17 C15 C12 -7.8(2) . . . . ?
C18 C20 C21 C22 -0.4(3) . . . . ?
O14 S1 O4 C5 57.14(12) . . . . ?
O14 S1 N13 C11 -81.53(13) . . . . ?
O14 S1 N13 C12 -150.36(12) . . . . ?
C17 C18 C20 C21 -0.9(3) . . . . ?
C17 C23 C22 C21 -0.7(3) . . . . ?
C17 C15 C12 N13 142.60(15) . . . . ?
C17 C15 C12 C11 -151.14(15) . . . . ?
N13 S1 O4 C5 -57.29(12) . . . . ?
N13 C11 C12 C15 -100.60(16) . . . . ?
C23 C17 C15 O16 -6.4(2) . . . . ?
C23 C17 C15 C12 173.94(15) . . . . ?
C23 C22 C21 C20 1.2(3) . . . . ?
C5 C10 C11 N13 -23.5(2) . . . . ?
C5 C10 C11 C12 45.9(2) . . . . ?
C11 C10 C5 O4 0.9(2) . . . . ?
C11 C10 C5 C6 -178.84(15) . . . . ?
C11 N13 C12 C15 110.27(15) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C20 C18 C17 C23 1.4(2) . . . . ?
C20 C18 C17 C15 -176.86(16) . . . . ?
C15 C17 C23 C22 177.80(16) . . . . ?
C8 C9 C10 C5 -2.2(2) . . . . ?
C8 C9 C10 C11 179.26(16) . . . . ?
C8 C7 C6 C5 -1.1(2) . . . . ?
C12 N13 C11 C10 109.68(16) . . . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.769
