# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20220331-wy
_database_code_depnum_ccdc_archive 'CCDC 2163748'
loop_
_audit_author_name
_audit_author_address
'Ping-Xin Zhou'
;Xinxiang Medical University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 N O2 S'
_chemical_formula_sum            'C22 H27 N O2 S'
_chemical_formula_weight         369.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 O1 S1'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.0561(3)
_cell_length_b                   8.61040(10)
_cell_length_c                   17.7562(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.764(2)
_cell_angle_gamma                90
_cell_volume                     1995.82(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3760
_cell_measurement_theta_min      5.0400
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8547
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.544
_diffrn_reflns_theta_min         3.452
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  -4.00   1.00    1.76    --  -35.62  35.00  30.00   37
  2  ω    -91.00 -17.00   1.00    1.76    --  -35.62 -35.00-126.00   74
  3  ω    -14.00  11.00   1.00    1.76    --   35.62 -35.00-126.00   25
  4  ω     36.00  61.00   1.00    1.76    --   35.62  35.00  30.00   25
  5  ω    123.00 176.00   1.00    7.05    --  107.12  35.00  30.00   53
  6  ω     50.00 110.00   1.00    7.05    --  107.12 -35.00-126.00   60
  7  ω    -48.00  28.00   1.00    1.76    --  -35.62  57.00  60.00   76
  8  ω     83.00 108.00   1.00    1.76    --   35.62-178.00 -30.00   25
  9  ω     71.00 103.00   1.00    1.76    --   35.62-178.00-120.00   32
 10  ω     81.00 108.00   1.00    1.76    --   35.62 178.00   0.00   27
 11  ω    -35.00  39.00   1.00    1.76    --   35.62 -19.00 120.00   74
 12  ω     38.00 106.00   1.00    7.05    --  107.12 -30.00 -30.00   68
 13  ω    121.00 147.00   1.00    7.05    --  107.12 111.00  30.00   26
 14  ω     88.00 151.00   1.00    7.05    --  107.12  30.00 -60.00   63
 15  ω    117.00 171.00   1.00    7.05    --  107.12 111.00-120.00   54
 16  ω     83.00 109.00   1.00    7.05    --  107.12 -95.00  60.00   26
 17  ω     92.00 175.00   1.00    7.05    --  107.12  45.00 150.00   83
 18  ω     47.00 104.00   1.00    7.05    --  107.12 -95.00  30.00   57
 19  ω     51.00 119.00   1.00    7.05    --  107.12 -61.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1023854000
_diffrn_orient_matrix_UB_12      -0.0533665000
_diffrn_orient_matrix_UB_13      -0.0044817000
_diffrn_orient_matrix_UB_21      -0.0351673000
_diffrn_orient_matrix_UB_22      0.0588976000
_diffrn_orient_matrix_UB_23      -0.0880790000
_diffrn_orient_matrix_UB_31      0.0469667000
_diffrn_orient_matrix_UB_32      0.1602491000
_diffrn_orient_matrix_UB_33      0.0309161000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3329
_reflns_number_total             3822
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+0.4469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C6(H6), C21(H21), C24(H24), C8(H8), C22(H22), C7(H7)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
S11 S 0.32471(3) 0.39576(5) 0.20215(2) 0.04868(14) Uani 1 1 d . . . . .
N1 N 0.38889(10) 0.41190(15) 0.30106(8) 0.0396(3) Uani 1 1 d . . . . .
O13 O 0.34432(13) 0.53063(16) 0.16348(8) 0.0719(5) Uani 1 1 d . . . . .
O12 O 0.22228(9) 0.3591(2) 0.19315(9) 0.0724(5) Uani 1 1 d . . . . .
C10 C 0.48597(11) 0.48918(17) 0.33383(8) 0.0352(3) Uani 1 1 d . . . . .
C5 C 0.56850(11) 0.41842(17) 0.39459(9) 0.0350(3) Uani 1 1 d . . . . .
C4 C 0.56344(11) 0.25814(18) 0.42932(9) 0.0369(3) Uani 1 1 d . . . . .
C20 C 0.37558(12) 0.23432(19) 0.16884(9) 0.0406(3) Uani 1 1 d . . . . .
C3 C 0.46485(12) 0.17489(18) 0.37708(10) 0.0424(3) Uani 1 1 d . . . . .
H3A H 0.473114 0.132406 0.329272 0.051 Uiso 1 1 calc R U . . .
H3B H 0.452004 0.089295 0.407546 0.051 Uiso 1 1 calc R U . . .
C2 C 0.37421(12) 0.2845(2) 0.35138(11) 0.0449(4) Uani 1 1 d . . . . .
H2A H 0.312350 0.227560 0.320776 0.054 Uiso 1 1 calc R U . . .
H2B H 0.366028 0.327426 0.399116 0.054 Uiso 1 1 calc R U . . .
C9 C 0.49392(15) 0.6425(2) 0.31079(11) 0.0494(4) Uani 1 1 d . . . . .
H9 H 0.437673 0.690627 0.272158 0.059 Uiso 1 1 calc R U . . .
C14 C 0.65780(12) 0.1583(2) 0.43628(10) 0.0439(4) Uani 1 1 d . . . . .
H14A H 0.717384 0.201643 0.478716 0.053 Uiso 1 1 calc R U . . .
H14B H 0.647513 0.054454 0.453090 0.053 Uiso 1 1 calc R U . . .
C25 C 0.33367(13) 0.0880(2) 0.16667(10) 0.0469(4) Uani 1 1 d . . . . .
H25 H 0.276433 0.074943 0.180401 0.056 Uiso 1 1 calc R U . . .
C6 C 0.65836(13) 0.5055(2) 0.42854(12) 0.0517(4) Uani 1 1 d . . . . .
H6 H 0.714203 0.461132 0.469331 0.062 Uiso 1 1 calc R U . . .
C15 C 0.68075(14) 0.1456(2) 0.35959(11) 0.0487(4) Uani 1 1 d . . . . .
H15A H 0.621458 0.100605 0.317501 0.058 Uiso 1 1 calc R U . . .
H15B H 0.689542 0.249618 0.342272 0.058 Uiso 1 1 calc R U . . .
C21 C 0.46041(15) 0.2546(2) 0.14806(12) 0.0540(4) Uani 1 1 d . . . . .
H21 H 0.488276 0.352969 0.149175 0.065 Uiso 1 1 calc R U . . .
C16 C 0.77320(14) 0.0513(2) 0.36557(13) 0.0516(4) Uani 1 1 d . . . . .
C24 C 0.37735(15) -0.0383(2) 0.14402(11) 0.0545(4) Uani 1 1 d . . . . .
H24 H 0.349040 -0.136360 0.142554 0.065 Uiso 1 1 calc R U . . .
C19 C 0.56278(15) 0.2788(2) 0.51529(10) 0.0515(4) Uani 1 1 d . . . . .
H19A H 0.621666 0.337888 0.547632 0.077 Uiso 1 1 calc R U . . .
H19B H 0.564637 0.178673 0.539615 0.077 Uiso 1 1 calc R U . . .
H19C H 0.501627 0.332570 0.512200 0.077 Uiso 1 1 calc R U . . .
C23 C 0.46278(17) -0.0213(3) 0.12339(11) 0.0596(5) Uani 1 1 d . . . . .
C8 C 0.58453(17) 0.7225(2) 0.34500(14) 0.0617(5) Uani 1 1 d . . . . .
H8 H 0.589887 0.823333 0.328214 0.074 Uiso 1 1 calc R U . . .
C22 C 0.50304(17) 0.1270(3) 0.12568(13) 0.0657(5) Uani 1 1 d . . . . .
H22 H 0.560115 0.140405 0.111775 0.079 Uiso 1 1 calc R U . . .
C7 C 0.66711(16) 0.6542(2) 0.40380(15) 0.0653(6) Uani 1 1 d . . . . .
H7 H 0.728462 0.708162 0.426706 0.078 Uiso 1 1 calc R U . . .
C17 C 0.84205(17) 0.0003(3) 0.43486(17) 0.0689(6) Uani 1 1 d . . . . .
C18 C 0.7823(2) 0.0214(4) 0.28582(17) 0.0865(8) Uani 1 1 d . . . . .
H18A H 0.726209 -0.042529 0.253134 0.130 Uiso 1 1 calc R U . . .
H18B H 0.845763 -0.030850 0.294341 0.130 Uiso 1 1 calc R U . . .
H18C H 0.780683 0.118278 0.258621 0.130 Uiso 1 1 calc R U . . .
C26 C 0.5106(3) -0.1610(4) 0.09988(18) 0.0978(9) Uani 1 1 d . . . . .
H26A H 0.536160 -0.230743 0.145155 0.147 Uiso 1 1 calc R U . . .
H26B H 0.566063 -0.127855 0.084489 0.147 Uiso 1 1 calc R U . . .
H26C H 0.460023 -0.213240 0.055060 0.147 Uiso 1 1 calc R U . . .
H17A H 0.8360(18) 0.015(3) 0.4857(16) 0.074(7) Uiso 1 1 d . . . . .
H17B H 0.901(2) -0.056(3) 0.4356(16) 0.084(8) Uiso 1 1 d . . . . .


_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
S11 N1 1.6562(13) . ?
S11 O13 1.4270(16) . ?
S11 O12 1.4237(15) . ?
S11 C20 1.7627(17) . ?
N1 C10 1.4334(19) . ?
N1 C2 1.477(2) . ?
C10 C5 1.397(2) . ?
C10 C9 1.399(2) . ?
C5 C4 1.524(2) . ?
C5 C6 1.399(2) . ?
C4 C3 1.530(2) . ?
C4 C14 1.547(2) . ?
C4 C19 1.540(2) . ?
C20 C25 1.385(2) . ?
C20 C21 1.384(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.513(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.375(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.502(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C16 C17 1.327(3) . ?
C16 C18 1.491(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.387(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 C22 1.391(3) . ?
C23 C26 1.511(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(3) . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C17 H17A 0.95(3) . ?
C17 H17B 0.96(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
N1 S11 C20 107.02(7) . . ?
O13 S11 N1 108.40(8) . . ?
O13 S11 C20 107.79(9) . . ?
O12 S11 N1 105.56(8) . . ?
O12 S11 O13 119.61(10) . . ?
O12 S11 C20 107.86(9) . . ?
C10 N1 S11 122.12(11) . . ?
C10 N1 C2 115.14(12) . . ?
C2 N1 S11 115.84(11) . . ?
C5 C10 N1 120.25(13) . . ?
C5 C10 C9 120.25(15) . . ?
C9 C10 N1 119.13(14) . . ?
C10 C5 C4 123.87(13) . . ?
C10 C5 C6 117.23(15) . . ?
C6 C5 C4 118.76(14) . . ?
C5 C4 C3 110.27(12) . . ?
C5 C4 C14 111.63(13) . . ?
C5 C4 C19 108.36(13) . . ?
C3 C4 C14 110.17(13) . . ?
C3 C4 C19 108.54(14) . . ?
C19 C4 C14 107.76(13) . . ?
C25 C20 S11 120.36(13) . . ?
C21 C20 S11 119.12(14) . . ?
C21 C20 C25 120.47(16) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 C4 111.26(13) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
N1 C2 C3 110.78(13) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.31(17) . . ?
C8 C9 H9 119.8 . . ?
C4 C14 H14A 108.4 . . ?
C4 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C4 115.49(13) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.61(17) . . ?
C24 C25 H25 120.2 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.36(18) . . ?
C7 C6 H6 118.8 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.26(15) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.05(18) . . ?
C22 C21 H21 120.5 . . ?
C17 C16 C15 123.99(19) . . ?
C17 C16 C18 122.3(2) . . ?
C18 C16 C15 113.76(18) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.09(18) . . ?
C23 C24 H24 119.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C23 C22 118.14(18) . . ?
C24 C23 C26 120.4(2) . . ?
C22 C23 C26 121.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.32(17) . . ?
C7 C8 H8 119.8 . . ?
C21 C22 C23 121.63(19) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.46(18) . . ?
C8 C7 H7 120.3 . . ?
C16 C17 H17A 123.2(15) . . ?
C16 C17 H17B 120.7(16) . . ?
H17A C17 H17B 116(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
S11 N1 C10 C5 -131.44(13) . . . . ?
S11 N1 C10 C9 55.55(18) . . . . ?
S11 N1 C2 C3 102.32(13) . . . . ?
S11 C20 C25 C24 -177.02(13) . . . . ?
S11 C20 C21 C22 176.98(15) . . . . ?
N1 S11 C20 C25 91.16(14) . . . . ?
N1 S11 C20 C21 -86.25(15) . . . . ?
N1 C10 C5 C4 0.9(2) . . . . ?
N1 C10 C5 C6 -174.81(14) . . . . ?
N1 C10 C9 C8 176.07(16) . . . . ?
O13 S11 N1 C10 -32.88(15) . . . . ?
O13 S11 N1 C2 177.66(12) . . . . ?
O13 S11 C20 C25 -152.43(13) . . . . ?
O13 S11 C20 C21 30.16(16) . . . . ?
O12 S11 N1 C10 -162.16(12) . . . . ?
O12 S11 N1 C2 48.38(14) . . . . ?
O12 S11 C20 C25 -22.00(16) . . . . ?
O12 S11 C20 C21 160.59(14) . . . . ?
C10 N1 C2 C3 -49.30(18) . . . . ?
C10 C5 C4 C3 11.6(2) . . . . ?
C10 C5 C4 C14 134.44(15) . . . . ?
C10 C5 C4 C19 -107.05(16) . . . . ?
C10 C5 C6 C7 -0.4(3) . . . . ?
C10 C9 C8 C7 -1.9(3) . . . . ?
C5 C10 C9 C8 3.1(2) . . . . ?
C5 C4 C3 C2 -41.78(17) . . . . ?
C5 C4 C14 C15 -52.20(19) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C4 C5 C6 C7 -176.29(18) . . . . ?
C4 C3 C2 N1 62.07(18) . . . . ?
C4 C14 C15 C16 178.95(14) . . . . ?
C20 S11 N1 C10 83.13(13) . . . . ?
C20 S11 N1 C2 -66.33(13) . . . . ?
C20 C25 C24 C23 0.1(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C3 C4 C14 C15 70.68(18) . . . . ?
C2 N1 C10 C5 18.2(2) . . . . ?
C2 N1 C10 C9 -154.79(15) . . . . ?
C9 C10 C5 C4 173.79(14) . . . . ?
C9 C10 C5 C6 -1.9(2) . . . . ?
C9 C8 C7 C6 -0.3(3) . . . . ?
C14 C4 C3 C2 -165.45(13) . . . . ?
C14 C15 C16 C17 -10.3(3) . . . . ?
C14 C15 C16 C18 170.55(19) . . . . ?
C25 C20 C21 C22 -0.4(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C25 C24 C23 C26 179.11(19) . . . . ?
C6 C5 C4 C3 -172.78(14) . . . . ?
C6 C5 C4 C14 -49.96(19) . . . . ?
C6 C5 C4 C19 68.56(18) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
C24 C23 C22 C21 0.3(3) . . . . ?
C19 C4 C3 C2 76.78(16) . . . . ?
C19 C4 C14 C15 -171.07(15) . . . . ?
C26 C23 C22 C21 -179.2(2) . . . . ?

_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.746
