# Electronic Supplementary Material (ESI) for ChemComm.
# 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_202209176
_database_code_depnum_ccdc_archive 'CCDC 2234932'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 N2 O4 S'
_chemical_formula_sum            'C23 H26 N2 O4 S'
_chemical_formula_weight         426.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2S1
_chemical_oxdiff_usercomment     r
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                   11.8940(8)
_cell_length_b                   13.8863(6)
_cell_length_c                   14.5801(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.178(7)
_cell_angle_gamma                90
_cell_volume                     2287.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9350
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.912
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -39.00   1.00    2.30    --  -33.50 -57.00-180.00   63
  2  ω    -94.00 -57.00   1.00    2.30    --  -33.50 178.00-180.00   37
  3  ω   -108.00 -36.00   1.00    2.30    --  -33.50 178.00  60.00   72
  4  ω   -101.00  -8.00   1.00    2.30    --  -33.50 -77.00 -60.00   93
  5  ω    -81.00 -48.00   1.00    2.30    --  -33.50-176.00 116.00   33
  6  ω     58.00 110.00   1.00    2.30    --   36.47 178.00 120.00   52
  7  ω     59.00  85.00   1.00    2.30    --   36.47 178.00 -90.00   26
  8  ω     48.00 103.00   1.00    2.30    --   36.47  77.00  60.00   55
  9  ω     79.00 104.00   1.00    2.30    --   36.47 178.00  30.00   25
 10  ω     79.00 111.00   1.00   15.00    --  108.00-111.00 -90.00   32
 11  ω     46.00 108.00   1.00   15.00    --  108.00 -30.00  60.00   62
 12  ω     44.00  92.00   1.00   15.00    --  108.00 -45.00  30.00   48
 13  ω     84.00 110.00   1.00   15.00    --  108.00 -94.00 -90.00   26
 14  ω     49.00 124.00   1.00   15.00    --  108.00 -61.00 150.00   75
 15  ω     48.00 103.00   1.00   15.00    --  108.00 -94.00 150.00   55
 16  ω     45.00 110.00   1.00   15.00    --  108.00 -94.00  60.00   65
 17  ω     38.00 178.00   1.00   15.00    --  108.00   0.00  90.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1277773000
_diffrn_orient_matrix_UB_12      0.0315294000
_diffrn_orient_matrix_UB_13      0.0539862000
_diffrn_orient_matrix_UB_21      0.0312413000
_diffrn_orient_matrix_UB_22      -0.0067451000
_diffrn_orient_matrix_UB_23      -0.0946578000
_diffrn_orient_matrix_UB_31      -0.0359448000
_diffrn_orient_matrix_UB_32      0.1061509000
_diffrn_orient_matrix_UB_33      -0.0220034000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3258
_reflns_number_total             4075
_reflns_odcompleteness_completeness 99.74
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.034
_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)+(0.0844P)²+0.2535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C14(H14A,H14B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23)
2.c X=CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63427(5) 0.63531(4) 0.43047(4) 0.05788(19) Uani 1 1 d . . . . .
O1 O 0.50707(18) 0.73092(13) 0.25822(14) 0.0766(5) Uani 1 1 d . . . . .
O2 O 0.54790(16) 0.63543(12) 0.14904(12) 0.0622(4) Uani 1 1 d . . . . .
O3 O 0.90475(16) 0.31838(14) 0.34627(17) 0.0767(5) Uani 1 1 d . . . . .
O4 O 0.76802(18) 0.19883(11) 0.30999(13) 0.0694(5) Uani 1 1 d . . . . .
N1 N 0.72129(14) 0.44657(11) 0.30481(12) 0.0430(4) Uani 1 1 d . . . . .
N2 N 0.70623(16) 0.34881(11) 0.29583(14) 0.0492(4) Uani 1 1 d . . . . .
H2 H 0.6366 0.3240 0.2750 0.059 Uiso 1 1 calc R . . . .
C1 C 0.7303(2) 0.54836(16) 0.50437(15) 0.0520(5) Uani 1 1 d . . . . .
C2 C 0.8510(2) 0.56669(19) 0.54348(17) 0.0598(6) Uani 1 1 d . . . . .
H2A H 0.8811 0.6259 0.5326 0.072 Uiso 1 1 calc R . . . .
C3 C 0.9262(2) 0.4981(2) 0.59816(19) 0.0683(7) Uani 1 1 d . . . . .
H3 H 1.0067 0.5109 0.6236 0.082 Uiso 1 1 calc R . . . .
C4 C 0.8823(3) 0.4114(2) 0.6149(2) 0.0787(8) Uani 1 1 d . . . . .
H4 H 0.9335 0.3646 0.6503 0.094 Uiso 1 1 calc R . . . .
C5 C 0.7628(3) 0.3928(2) 0.5798(2) 0.0856(9) Uani 1 1 d . . . . .
H5 H 0.7334 0.3341 0.5928 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6863(3) 0.4615(2) 0.52511(19) 0.0717(7) Uani 1 1 d . . . . .
H6 H 0.6055 0.4493 0.5023 0.086 Uiso 1 1 calc R . . . .
C7 C 0.8057(4) 0.7936(3) 0.2388(3) 0.1176(15) Uani 1 1 d . . . . .
H7A H 0.8038 0.7639 0.1811 0.141 Uiso 1 1 calc R . . . .
H7B H 0.8168 0.8598 0.2458 0.141 Uiso 1 1 calc R . . . .
C8 C 0.7928(3) 0.74288(19) 0.3090(2) 0.0736(7) Uani 1 1 d . . . . .
H8 H 0.7952 0.7749 0.3656 0.088 Uiso 1 1 calc R . . . .
C9 C 0.77434(19) 0.63639(15) 0.30567(18) 0.0524(5) Uani 1 1 d . . . . .
H9A H 0.8352 0.6073 0.3590 0.063 Uiso 1 1 calc R . . . .
H9B H 0.7838 0.6118 0.2463 0.063 Uiso 1 1 calc R . . . .
C10 C 0.65232(17) 0.60513(14) 0.31114(15) 0.0453(4) Uani 1 1 d . . . . .
C11 C 0.62944(17) 0.49828(13) 0.29373(14) 0.0434(4) Uani 1 1 d . . . . .
C12 C 0.5044(2) 0.46301(17) 0.2715(2) 0.0618(6) Uani 1 1 d . . . . .
H12A H 0.4536 0.5161 0.2738 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.5006 0.4155 0.3182 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.4790 0.4349 0.2081 0.093 Uiso 1 1 calc GR . . . .
C13 C 0.5589(2) 0.66465(15) 0.23789(17) 0.0534(5) Uani 1 1 d . . . . .
C14 C 0.4667(3) 0.6904(2) 0.0699(2) 0.0765(8) Uani 1 1 d . . . . .
H14A H 0.3879 0.6903 0.0762 0.092 Uiso 1 1 calc R . . . .
H14B H 0.4934 0.7565 0.0716 0.092 Uiso 1 1 calc R . . . .
C15 C 0.4648(3) 0.6449(2) -0.0212(2) 0.0851(9) Uani 1 1 d . . . . .
H15A H 0.4344 0.5805 -0.0236 0.128 Uiso 1 1 calc GR . . . .
H15B H 0.5437 0.6427 -0.0255 0.128 Uiso 1 1 calc GR . . . .
H15C H 0.4150 0.6815 -0.0742 0.128 Uiso 1 1 calc GR . . . .
C16 C 0.8045(2) 0.29179(15) 0.32076(16) 0.0532(5) Uani 1 1 d . . . . .
C17 C 0.8596(3) 0.12648(19) 0.3457(2) 0.0786(9) Uani 1 1 d . . . . .
H17A H 0.9362 0.1541 0.3507 0.094 Uiso 1 1 calc R . . . .
H17B H 0.8457 0.0731 0.3007 0.094 Uiso 1 1 calc R . . . .
C18 C 0.8598(2) 0.09072(17) 0.44270(19) 0.0608(6) Uani 1 1 d . . . . .
C19 C 0.9041(3) 0.1495(2) 0.5218(2) 0.0860(9) Uani 1 1 d . . . . .
H19 H 0.9335 0.2099 0.5138 0.103 Uiso 1 1 calc R . . . .
C20 C 0.9056(4) 0.1210(3) 0.6121(3) 0.0960(10) Uani 1 1 d . . . . .
H20 H 0.9363 0.1616 0.6647 0.115 Uiso 1 1 calc R . . . .
C21 C 0.8628(3) 0.0344(3) 0.6243(3) 0.0923(10) Uani 1 1 d . . . . .
H21 H 0.8644 0.0153 0.6858 0.111 Uiso 1 1 calc R . . . .
C22 C 0.8171(4) -0.0257(3) 0.5488(3) 0.1095(13) Uani 1 1 d . . . . .
H22 H 0.7869 -0.0853 0.5584 0.131 Uiso 1 1 calc R . . . .
C23 C 0.8154(3) 0.0029(2) 0.4535(3) 0.0882(9) Uani 1 1 d . . . . .
H23 H 0.7848 -0.0376 0.4008 0.106 Uiso 1 1 calc R . . . .


_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 C1 1.776(2) . ?
S1 C10 1.866(2) . ?
O1 C13 1.195(3) . ?
O2 C13 1.325(3) . ?
O2 C14 1.466(3) . ?
O3 C16 1.191(3) . ?
O4 C16 1.355(3) . ?
O4 C17 1.454(3) . ?
N1 N2 1.370(2) . ?
N1 C11 1.275(3) . ?
N2 H2 0.8600 . ?
N2 C16 1.364(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.385(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C7 C8 1.291(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.494(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.541(3) . ?
C10 C11 1.516(3) . ?
C10 C13 1.523(3) . ?
C11 C12 1.502(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.465(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.498(4) . ?
C18 C19 1.377(4) . ?
C18 C23 1.357(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.339(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.354(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.439(5) . ?
C23 H23 0.9300 . ?

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
C1 S1 C10 100.00(9) . . ?
C13 O2 C14 116.75(19) . . ?
C16 O4 C17 116.1(2) . . ?
C11 N1 N2 117.69(17) . . ?
N1 N2 H2 120.9 . . ?
C16 N2 N1 118.30(18) . . ?
C16 N2 H2 120.9 . . ?
C2 C1 S1 120.64(19) . . ?
C6 C1 S1 120.61(19) . . ?
C6 C1 C2 118.7(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C8 C7 H7B 120.0 . . ?
C7 C8 H8 117.7 . . ?
C7 C8 C9 124.5(3) . . ?
C9 C8 H8 117.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.10(19) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 S1 111.67(15) . . ?
C11 C10 S1 108.01(14) . . ?
C11 C10 C9 112.95(16) . . ?
C11 C10 C13 111.12(17) . . ?
C13 C10 S1 105.13(14) . . ?
C13 C10 C9 107.70(18) . . ?
N1 C11 C10 115.35(17) . . ?
N1 C11 C12 126.55(18) . . ?
C12 C11 C10 117.99(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 O2 125.3(2) . . ?
O1 C13 C10 124.3(2) . . ?
O2 C13 C10 110.33(18) . . ?
O2 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 O2 108.0(2) . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 125.8(2) . . ?
O3 C16 N2 126.5(2) . . ?
O4 C16 N2 107.8(2) . . ?
O4 C17 H17A 109.6 . . ?
O4 C17 H17B 109.6 . . ?
O4 C17 C18 110.3(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C19 C18 C17 118.8(3) . . ?
C23 C18 C17 121.4(3) . . ?
C23 C18 C19 119.8(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 118.1(3) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?

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 C1 C2 C3 -177.84(19) . . . . ?
S1 C1 C6 C5 177.6(2) . . . . ?
S1 C10 C11 N1 -104.78(18) . . . . ?
S1 C10 C11 C12 71.6(2) . . . . ?
S1 C10 C13 O1 15.1(3) . . . . ?
S1 C10 C13 O2 -167.93(16) . . . . ?
O4 C17 C18 C19 -73.8(4) . . . . ?
O4 C17 C18 C23 104.9(3) . . . . ?
N1 N2 C16 O3 -3.5(4) . . . . ?
N1 N2 C16 O4 177.40(18) . . . . ?
N2 N1 C11 C10 176.03(17) . . . . ?
N2 N1 C11 C12 0.0(3) . . . . ?
C1 S1 C10 C9 -72.25(16) . . . . ?
C1 S1 C10 C11 52.53(15) . . . . ?
C1 S1 C10 C13 171.24(14) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 -3.2(4) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
C7 C8 C9 C10 -114.4(4) . . . . ?
C8 C9 C10 S1 -66.0(2) . . . . ?
C8 C9 C10 C11 172.0(2) . . . . ?
C8 C9 C10 C13 49.0(3) . . . . ?
C9 C10 C11 N1 19.2(3) . . . . ?
C9 C10 C11 C12 -164.3(2) . . . . ?
C9 C10 C13 O1 -104.1(3) . . . . ?
C9 C10 C13 O2 72.9(2) . . . . ?
C10 S1 C1 C2 85.31(19) . . . . ?
C10 S1 C1 C6 -95.5(2) . . . . ?
C11 N1 N2 C16 -170.88(19) . . . . ?
C11 C10 C13 O1 131.7(3) . . . . ?
C11 C10 C13 O2 -51.3(2) . . . . ?
C13 O2 C14 C15 -178.3(2) . . . . ?
C13 C10 C11 N1 140.40(19) . . . . ?
C13 C10 C11 C12 -43.2(3) . . . . ?
C14 O2 C13 O1 1.0(4) . . . . ?
C14 O2 C13 C10 -175.9(2) . . . . ?
C16 O4 C17 C18 100.1(3) . . . . ?
C17 O4 C16 O3 9.1(4) . . . . ?
C17 O4 C16 N2 -171.8(2) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C17 C18 C23 C22 -179.0(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C18 -0.3(6) . . . . ?
C23 C18 C19 C20 0.7(5) . . . . ?

_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.858
