# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_2a-p-ome
_database_code_depnum_ccdc_archive 'CCDC 2246897'
loop_
_audit_author_name
_audit_author_address
'Fukuan Zhang'
;Gannan normal unversity
China
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 N O3 S'
_chemical_formula_sum            'C21 H21 N O3 S'
_chemical_formula_weight         367.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0766(3)
_cell_length_b                   9.3193(3)
_cell_length_c                   11.4115(4)
_cell_angle_alpha                73.245(3)
_cell_angle_beta                 83.671(3)
_cell_angle_gamma                84.492(2)
_cell_volume                     916.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    294.67(12)
_cell_measurement_theta_max      75.4000
_cell_measurement_theta_min      4.0500
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11838
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.391
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.67(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 165.00   0.50    0.95    --  109.26  45.00   0.00  152
  2  ω    149.00 177.00   0.50    0.95    --  109.26  30.00  90.00   56
  3  ω    117.00 177.00   0.50    0.95    --  109.26  45.00 120.00  120
  4  ω     88.00 133.00   0.50    0.95    --  109.26  30.00  90.00   90
  5  ω    151.00 178.00   0.50    0.95    --  109.26  15.00-150.00   54
  6  ω    120.00 145.00   0.50    0.95    --  109.26  15.00-150.00   50
  7  ω    -27.00  38.00   0.50    0.30    --  -43.18  19.00-150.00  130
  8  ω    -47.00 -14.00   0.50    0.95    --  -90.25  45.00-180.00   66
  9  ω    -50.00 -23.00   0.50    0.95    --  -90.25  45.00 -30.00   54
 10  ω    -50.00 -20.00   0.50    0.95    --  -90.25  45.00   0.00   60
 11  ω    -51.00 -25.00   0.50    0.95    --  -90.25  45.00  60.00   52
 12  ω    -50.00 -15.00   0.50    0.95    --  -90.25  45.00 150.00   70
 13  ω    -42.00  34.00   0.50    0.30    --  -43.18  37.00 -60.00  152
 14  ω     40.00 103.00   0.50    0.30    --   43.18-135.00 -49.00  126
 15  ω     36.00  73.00   0.50    0.95    --  109.26-125.00-180.00   74
 16  ω     62.00 111.00   0.50    0.95    --  109.26-125.00 -90.00   98
 17  ω     80.00 111.00   0.50    0.95    --  109.26-125.00-180.00   62
 18  ω     40.00 119.00   0.50    0.95    --  109.26-135.00 -49.00  158
 19  ω     78.00 111.00   0.50    0.95    --  109.26-125.00 -30.00   66
 20  ω     48.00  93.00   0.50    0.95    --  109.26 -94.00   0.00   90
 21  ω     60.00  86.00   0.50    0.95    --  109.26 -94.00  30.00   52
 22  ω     39.00 118.00   0.50    0.95    --  109.26-133.00 130.00  158
 23  ω     77.00 102.00   0.50    0.95    --  109.26 -94.00 150.00   50
 24  ω     43.00  73.00   0.50    0.95    --  109.26 -94.00 150.00   60
 25  ω     39.00 101.00   0.50    0.30    --   43.18-133.00 130.00  124
 26  ω     76.00 104.00   0.50    0.95    --  109.26 -94.00 -60.00   56
 27  ω     38.00  64.00   0.50    0.95    --  109.26 -94.00 -60.00   52
 28  ω     37.00  66.00   0.50    0.95    --  109.26 -61.00   0.00   58
 29  ω     36.00  70.00   0.50    0.95    --  109.26 -61.00 150.00   68
 30  ω     40.00  70.00   0.50    0.95    --  109.26 -61.00 -30.00   60
 31  ω     42.00  67.00   0.50    0.95    --  109.26 -61.00 -90.00   50
 32  ω     38.00  71.00   0.50    0.95    --  109.26 -61.00-180.00   66
 33  ω     89.00 178.00   0.50    0.95    --  109.26 135.00  16.00  178
 34  ω     90.00 178.00   0.50    0.95    --  109.26 133.00-162.00  176
 35  ω     -8.00  22.00   0.50    0.30    --   43.18 -19.00-180.00   60
 36  ω    -92.00 -17.00   0.50    0.30    --  -43.18 133.00-162.00  150
 37  ω    -91.00 -17.00   0.50    0.95    --  -90.25 133.00-162.00  148
 38  ω    -93.00 -18.00   0.50    0.30    --  -43.18 135.00  16.00  150
 39  ω   -120.00 -20.00   0.50    0.30    --  -43.18 -37.00 -30.00  200
 40  ω   -117.00 -68.00   0.50    0.30    --  -43.18-133.00 130.00   98
 41  ω   -117.00 -67.00   0.50    0.30    --  -43.18-135.00 -49.00  100
 42  ω   -144.00 -68.00   0.50    0.95    --  -90.25 -45.00-180.00  152
 43  ω   -160.00 -67.00   0.50    0.95    --  -90.25-135.00 -49.00  186
 44  ω   -120.00 -74.00   0.50    0.95    --  -90.25-125.00 -30.00   92
 45  ω   -157.00-127.00   0.50    0.95    --  -90.25-125.00 -30.00   60
 46  ω   -115.00 -90.00   0.50    0.95    --  -90.25-133.00 130.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098652000
_diffrn_orient_matrix_UB_12      0.0094598000
_diffrn_orient_matrix_UB_13      -0.1359633000
_diffrn_orient_matrix_UB_21      -0.0907772000
_diffrn_orient_matrix_UB_22      -0.1401491000
_diffrn_orient_matrix_UB_23      0.0392508000
_diffrn_orient_matrix_UB_31      -0.1447687000
_diffrn_orient_matrix_UB_32      0.1010386000
_diffrn_orient_matrix_UB_33      -0.0008542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3151
_reflns_number_total             3585
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.062
_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)+(0.0685P)²+0.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1266
_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
 N1-H1
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.17312(4) 0.19605(5) 0.50830(4) 0.04720(16) Uani 1 1 d . . . . .
O1 O 0.24955(17) -0.07302(17) 1.09044(13) 0.0636(4) Uani 1 1 d . . . . .
O2 O 0.06940(16) 0.2869(2) 0.56870(16) 0.0713(4) Uani 1 1 d . . . . .
O3 O 0.08272(16) 0.66055(18) -0.01508(13) 0.0648(4) Uani 1 1 d . . . . .
N1 N 0.1444(2) 0.1730(2) 0.38828(17) 0.0684(5) Uani 1 1 d D . . . .
H1 H 0.133(4) 0.254(2) 0.336(3) 0.129(14) Uiso 1 1 d D . . . .
C1 C 0.39018(19) 0.1395(2) 0.72774(17) 0.0458(4) Uani 1 1 d . . . . .
C2 C 0.2805(2) 0.2106(2) 0.78999(17) 0.0486(4) Uani 1 1 d . . . . .
H2 H 0.239471 0.304830 0.749455 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2304(2) 0.1443(2) 0.91157(18) 0.0505(4) Uani 1 1 d . . . . .
H3 H 0.157486 0.194289 0.951970 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2902(2) 0.0031(2) 0.97210(17) 0.0500(4) Uani 1 1 d . . . . .
C5 C 0.4015(2) -0.0686(2) 0.91124(19) 0.0546(5) Uani 1 1 d . . . . .
H5 H 0.442125 -0.162982 0.951807 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4519(2) -0.0013(2) 0.79169(18) 0.0525(4) Uani 1 1 d . . . . .
H6 H 0.527921 -0.049718 0.752764 0.063 Uiso 1 1 calc R U . . .
C7 C 0.44601(19) 0.2163(2) 0.59930(17) 0.0448(4) Uani 1 1 d . . . . .
C8 C 0.5950(2) 0.2499(2) 0.57989(19) 0.0534(4) Uani 1 1 d . . . . .
H8 H 0.655718 0.214656 0.644149 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6538(2) 0.3343(2) 0.4672(2) 0.0571(5) Uani 1 1 d . . . . .
H9 H 0.753777 0.353616 0.455068 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5633(2) 0.3897(2) 0.37310(19) 0.0525(4) Uani 1 1 d . . . . .
H10 H 0.602417 0.450758 0.298654 0.063 Uiso 1 1 calc R U . . .
C11 C 0.41461(18) 0.35719(19) 0.38587(16) 0.0436(4) Uani 1 1 d . . . . .
C12 C 0.35808(18) 0.26335(19) 0.49883(16) 0.0411(4) Uani 1 1 d . . . . .
C13 C 0.32529(19) 0.43150(19) 0.27964(16) 0.0451(4) Uani 1 1 d . . . . .
C14 C 0.3702(2) 0.4153(2) 0.16416(17) 0.0513(4) Uani 1 1 d . . . . .
H14 H 0.454550 0.353578 0.153913 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2924(2) 0.4890(2) 0.06284(17) 0.0541(5) Uani 1 1 d . . . . .
H15 H 0.323644 0.475362 -0.013866 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1682(2) 0.5826(2) 0.07726(17) 0.0504(4) Uani 1 1 d . . . . .
C17 C 0.1226(2) 0.6006(2) 0.19257(18) 0.0517(4) Uani 1 1 d . . . . .
H17 H 0.039148 0.663554 0.202525 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1995(2) 0.5264(2) 0.29218(17) 0.0488(4) Uani 1 1 d . . . . .
H18 H 0.167390 0.539516 0.368892 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1311(3) 0.6538(3) -0.13592(19) 0.0682(6) Uani 1 1 d . . . . .
H19A H 0.061106 0.711398 -0.191565 0.102 Uiso 1 1 calc R U . . .
H19B H 0.138176 0.551218 -0.138245 0.102 Uiso 1 1 calc R U . . .
H19C H 0.226731 0.694299 -0.159797 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1819(3) 0.0103(2) 0.6035(2) 0.0636(5) Uani 1 1 d . . . . .
H20A H 0.179276 0.011013 0.687687 0.095 Uiso 1 1 calc R U . . .
H20B H 0.272457 -0.041756 0.581698 0.095 Uiso 1 1 calc R U . . .
H20C H 0.098610 -0.039760 0.593190 0.095 Uiso 1 1 calc R U . . .
C21 C 0.1395(3) -0.0020(3) 1.1571(2) 0.0737(6) Uani 1 1 d . . . . .
H21A H 0.049324 0.017798 1.116756 0.111 Uiso 1 1 calc R U . . .
H21B H 0.173451 0.090861 1.160939 0.111 Uiso 1 1 calc R U . . .
H21C H 0.121235 -0.066611 1.238905 0.111 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 1.4555(16) . ?
S1 N1 1.4998(18) . ?
S1 C12 1.8293(17) . ?
S1 C20 1.758(2) . ?
O1 C4 1.361(2) . ?
O1 C21 1.418(3) . ?
O3 C16 1.367(2) . ?
O3 C19 1.418(3) . ?
N1 H1 0.825(10) . ?
N1 H1 0.825(10) . ?
C1 C2 1.387(3) . ?
C1 C6 1.402(3) . ?
C1 C7 1.489(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(3) . ?
C7 C12 1.410(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 C12 1.407(2) . ?
C11 C13 1.494(2) . ?
C13 C14 1.382(3) . ?
C13 C18 1.396(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O2 S1 N1 121.39(12) . . ?
O2 S1 C12 107.65(9) . . ?
O2 S1 C20 108.54(11) . . ?
N1 S1 C12 110.62(10) . . ?
N1 S1 C20 101.42(11) . . ?
C20 S1 C12 106.13(9) . . ?
C4 O1 C21 117.59(16) . . ?
C16 O3 C19 117.65(16) . . ?
S1 N1 H1 111(3) . . ?
H1 N1 S1 111(3) . . ?
H1 N1 H1 0(5) . . ?
C2 C1 C6 118.02(17) . . ?
C2 C1 C7 120.27(16) . . ?
C6 C1 C7 121.60(16) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.58(17) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.46(17) . . ?
C4 C3 H3 120.3 . . ?
O1 C4 C3 124.74(18) . . ?
O1 C4 C5 115.71(17) . . ?
C3 C4 C5 119.54(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.61(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.75(18) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 116.65(16) . . ?
C8 C7 C12 118.44(17) . . ?
C12 C7 C1 124.83(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.25(18) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.45(17) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.97(18) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.10(16) . . ?
C10 C11 C13 116.95(16) . . ?
C12 C11 C13 124.88(15) . . ?
C7 C12 S1 121.34(13) . . ?
C11 C12 S1 118.19(13) . . ?
C11 C12 C7 120.37(15) . . ?
C14 C13 C11 120.70(16) . . ?
C14 C13 C18 118.02(17) . . ?
C18 C13 C11 121.17(16) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.65(17) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.38(18) . . ?
C16 C15 H15 120.3 . . ?
O3 C16 C15 124.73(18) . . ?
O3 C16 C17 115.78(16) . . ?
C15 C16 C17 119.48(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.66(17) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.79(17) . . ?
C17 C18 H18 119.6 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C4 C5 C6 -179.45(18) . . . . ?
O2 S1 N1 H1 57(3) . . . . ?
O2 S1 C12 C7 82.10(16) . . . . ?
O2 S1 C12 C11 -101.51(15) . . . . ?
O3 C16 C17 C18 179.38(18) . . . . ?
N1 S1 C12 C7 -143.17(16) . . . . ?
N1 S1 C12 C11 33.22(17) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C7 C8 C9 -173.23(18) . . . . ?
C1 C7 C12 S1 -14.6(2) . . . . ?
C1 C7 C12 C11 169.06(16) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
C2 C1 C7 C8 115.76(19) . . . . ?
C2 C1 C7 C12 -60.8(2) . . . . ?
C2 C3 C4 O1 -179.64(18) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C1 C7 C8 -60.4(2) . . . . ?
C6 C1 C7 C12 123.0(2) . . . . ?
C7 C1 C2 C3 -177.36(17) . . . . ?
C7 C1 C6 C5 178.32(17) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C7 C12 S1 168.83(14) . . . . ?
C8 C7 C12 C11 -7.5(3) . . . . ?
C8 C9 C10 C11 -3.2(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C9 C10 C11 C13 176.39(18) . . . . ?
C10 C11 C12 S1 -170.38(13) . . . . ?
C10 C11 C12 C7 6.0(2) . . . . ?
C10 C11 C13 C14 56.1(2) . . . . ?
C10 C11 C13 C18 -119.92(19) . . . . ?
C11 C13 C14 C15 -177.04(18) . . . . ?
C11 C13 C18 C17 176.48(17) . . . . ?
C12 S1 N1 H1 -71(3) . . . . ?
C12 C7 C8 C9 3.6(3) . . . . ?
C12 C11 C13 C14 -127.0(2) . . . . ?
C12 C11 C13 C18 56.9(2) . . . . ?
C13 C11 C12 S1 12.8(2) . . . . ?
C13 C11 C12 C7 -170.76(16) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C15 C16 O3 -179.85(19) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C19 O3 C16 C15 -5.0(3) . . . . ?
C19 O3 C16 C17 175.66(19) . . . . ?
C20 S1 N1 H1 177(3) . . . . ?
C20 S1 C12 C7 -33.96(17) . . . . ?
C20 S1 C12 C11 142.42(15) . . . . ?
C21 O1 C4 C3 -0.8(3) . . . . ?
C21 O1 C4 C5 178.15(19) . . . . ?

_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 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.406
