# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_exp_1499
_database_code_depnum_ccdc_archive 'CCDC 2486258'
loop_
_audit_author_name
_audit_author_address
'P. Slepukhin'
;Institute of Organic Synthesis UB RAS (Russia)
Russia
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-11-17 downloaded from the CCDC.
;
_audit_creation_date             2025-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 N3 O3 S'
_chemical_formula_sum            'C22 H29 N3 O3 S'
_chemical_formula_weight         415.54
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.1024(3)
_cell_length_b                   19.3688(6)
_cell_length_c                   12.6664(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.710(3)
_cell_angle_gamma                90
_cell_volume                     2127.29(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4410
_cell_measurement_theta_min      2.5820
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9274
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.080
_diffrn_reflns_theta_min         2.440
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   8.00   1.00   30.00    --  -19.06 -77.00-180.00   45
  2  ω    -35.00  41.00   1.00   30.00    --   21.56 -77.00 -60.00   76
  3  ω     13.00  70.00   1.00   30.00    --   21.56  38.00  60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3513
_reflns_number_total             5691
_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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.025
_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)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Others
 Fixed Sof: O2(0.75) O3(0.75) H17A(0.65) H17B(0.65) H17C(0.35) H17D(0.35)
 H20A(0.65) H20B(0.65) H20C(0.35) H20D(0.35) C18(0.65) H18A(0.65) H18B(0.65)
 C19(0.65) H19A(0.65) H19B(0.65) C19A(0.35) H19C(0.35) H19D(0.35) C18A(0.35)
 H18C(0.35) H18D(0.35) O3A(0.25) O2A(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B), C16(H16A,H16B), C9(H9A,H9B), C22(H22A,H22B),
 C11(H11A,H11B), C17(H17A,H17B), C17(H17C,H17D), C21(H21A,H21B), C20(H20A,H20B),
  C20(H20C,H20D), C18(H18A,H18B), C19(H19A,H19B), C19A(H19C,H19D), C18A(H18C,
 H18D)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C3(H3)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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 0.29563(7) 0.22380(3) 0.42212(5) 0.0600(2) Uani 1 1 d . . . . .
N3 N 0.3039(2) 0.38203(8) 0.24866(14) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.1642(2) 0.49177(8) 0.10851(14) 0.0669(5) Uani 1 1 d . . . . .
N2 N 0.26157(19) 0.27960(9) 0.32309(14) 0.0420(4) Uani 1 1 d . . . . .
C12 C 0.3415(2) 0.33651(10) 0.33157(15) 0.0352(4) Uani 1 1 d . . . . .
C1 C 0.1193(2) 0.17963(10) 0.39220(16) 0.0388(5) Uani 1 1 d . . . . .
C6 C 0.0033(2) 0.18332(12) 0.29159(17) 0.0440(5) Uani 1 1 d . . . . .
H6 H 0.014005 0.211986 0.235487 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3918(3) 0.44391(12) 0.55617(19) 0.0653(6) Uani 1 1 d . . . . .
C13 C 0.4731(2) 0.35505(10) 0.43284(16) 0.0380(5) Uani 1 1 d . . . . .
C14 C 0.4304(3) 0.40355(12) 0.50440(18) 0.0444(5) Uani 1 1 d . . . . .
C5 C -0.1281(3) 0.14399(12) 0.27566(18) 0.0476(5) Uani 1 1 d . . . . .
H5 H -0.205743 0.146633 0.208177 0.057 Uiso 1 1 calc R U . . .
C4 C -0.1474(3) 0.10107(13) 0.3568(2) 0.0517(6) Uani 1 1 d . . . . .
O2 O 0.3394(5) 0.2478(3) 0.5288(4) 0.0912(19) Uani 0.75 1 d . . P A 1
C15 C 0.6148(2) 0.32744(11) 0.45635(16) 0.0423(5) Uani 1 1 d . . . . .
C10 C 0.3862(3) 0.44718(11) 0.24766(19) 0.0460(5) Uani 1 1 d . . . . .
H10A H 0.446106 0.443638 0.196329 0.055 Uiso 1 1 calc R U . . .
H10B H 0.456497 0.456257 0.320943 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1795(3) 0.36923(11) 0.14545(17) 0.0463(6) Uani 1 1 d . . . . .
H8A H 0.118531 0.330006 0.155099 0.056 Uiso 1 1 calc R U . . .
H8B H 0.223197 0.358375 0.086508 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6575(3) 0.28077(13) 0.3757(2) 0.0538(6) Uani 1 1 d . . . . .
H16A H 0.570284 0.251159 0.340837 0.065 Uiso 1 1 calc R U . . .
H16B H 0.742137 0.251395 0.416309 0.065 Uiso 1 1 calc R U . . .
O3 O 0.4069(6) 0.1709(2) 0.3981(4) 0.0913(16) Uani 0.75 1 d . . P A 1
C9 C 0.0781(3) 0.43176(12) 0.1143(2) 0.0561(6) Uani 1 1 d . . . . .
H9A H 0.001624 0.424039 0.042968 0.067 Uiso 1 1 calc R U . . .
H9B H 0.024119 0.438772 0.168704 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1026(3) 0.13639(13) 0.47360(18) 0.0561(7) Uani 1 1 d . . . . .
H2 H 0.180410 0.133373 0.540903 0.067 Uiso 1 1 calc R U . . .
C3 C -0.0290(3) 0.09758(15) 0.4558(2) 0.0643(7) Uani 1 1 d . . . . .
H3 H -0.038719 0.068307 0.511489 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7318(3) 0.33936(16) 0.56844(19) 0.0596(7) Uani 1 1 d . . . . .
H22A H 0.709268 0.383641 0.595761 0.071 Uiso 1 1 calc R U . . .
H22B H 0.715833 0.304338 0.618583 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2727(3) 0.50529(12) 0.2134(2) 0.0592(7) Uani 1 1 d . . . . .
H11A H 0.218998 0.511192 0.268188 0.071 Uiso 1 1 calc R U . . .
H11B H 0.327252 0.547819 0.209771 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7046(3) 0.31857(15) 0.2853(2) 0.0639(7) Uani 1 1 d . . . . .
H17A H 0.628258 0.353791 0.253431 0.077 Uiso 0.65 1 calc R U P B 1
H17B H 0.703778 0.285966 0.226976 0.077 Uiso 0.65 1 calc R U P B 1
H17C H 0.612241 0.326038 0.223457 0.077 Uiso 0.35 1 calc R U P C 2
H17D H 0.770853 0.287970 0.259511 0.077 Uiso 0.35 1 calc R U P C 2
C7 C -0.2930(4) 0.05913(18) 0.3383(3) 0.0815(9) Uani 1 1 d . . . . .
H7A H -0.373654 0.088177 0.347492 0.122 Uiso 1 1 calc R U . . .
H7B H -0.274320 0.022081 0.391088 0.122 Uiso 1 1 calc R U . . .
H7C H -0.323431 0.040458 0.264602 0.122 Uiso 1 1 calc R U . . .
C21 C 0.9005(3) 0.3388(2) 0.5761(3) 0.0850(10) Uani 1 1 d . . . . .
H21A H 0.960345 0.338152 0.653886 0.102 Uiso 1 1 calc R U . . .
H21B H 0.921966 0.296096 0.543541 0.102 Uiso 1 1 calc R U . . .
C20 C 0.9566(4) 0.3975(2) 0.5219(3) 0.1046(13) Uani 1 1 d . . . . .
H20A H 1.062318 0.387569 0.524920 0.125 Uiso 0.65 1 calc R U P D 1
H20B H 0.958749 0.438454 0.566306 0.125 Uiso 0.65 1 calc R U P D 1
H20C H 1.062940 0.407453 0.563446 0.125 Uiso 0.35 1 calc R U P E 2
H20D H 0.895775 0.438209 0.524243 0.125 Uiso 0.35 1 calc R U P E 2
C18 C 0.8637(7) 0.3527(3) 0.3252(5) 0.0704(13) Uani 0.65 1 d . . P F 1
H18A H 0.892406 0.368303 0.261371 0.084 Uiso 0.65 1 calc R U P F 1
H18B H 0.939146 0.318712 0.364030 0.084 Uiso 0.65 1 calc R U P F 1
C19 C 0.8682(7) 0.4149(3) 0.4031(5) 0.0711(13) Uani 0.65 1 d . . P F 1
H19A H 0.916648 0.453933 0.379026 0.085 Uiso 0.65 1 calc R U P F 1
H19B H 0.763693 0.428033 0.398707 0.085 Uiso 0.65 1 calc R U P F 1
C19A C 0.9462(12) 0.3814(8) 0.3943(9) 0.087(3) Uani 0.35 1 d . . P F 2
H19C H 1.014287 0.412894 0.372058 0.104 Uiso 0.35 1 calc R U P F 2
H19D H 0.983310 0.334902 0.389826 0.104 Uiso 0.35 1 calc R U P F 2
C18A C 0.7875(13) 0.3879(6) 0.3140(8) 0.078(3) Uani 0.35 1 d . . P F 2
H18C H 0.794633 0.409261 0.246440 0.093 Uiso 0.35 1 calc R U P F 2
H18D H 0.726671 0.418102 0.345431 0.093 Uiso 0.35 1 calc R U P F 2
O3A O 0.4064(14) 0.1897(7) 0.4489(9) 0.063(3) Uani 0.25 1 d . U P A 2
O2A O 0.2739(13) 0.2702(7) 0.5258(11) 0.057(3) Uani 0.25 1 d . U P A 2


_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 N2 1.6127(17) . ?
S1 C1 1.755(2) . ?
S1 O2 1.369(5) . ?
S1 O3 1.534(4) . ?
S1 O3A 1.167(10) . ?
S1 O2A 1.653(14) . ?
N3 C12 1.334(2) . ?
N3 C10 1.469(2) . ?
N3 C8 1.467(2) . ?
O1 C9 1.416(3) . ?
O1 C11 1.417(3) . ?
N2 C12 1.307(2) . ?
C12 C13 1.508(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.372(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
N1 C14 1.142(3) . ?
C13 C14 1.439(3) . ?
C13 C15 1.343(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(3) . ?
C4 C3 1.385(3) . ?
C4 C7 1.510(3) . ?
C15 C16 1.501(3) . ?
C15 C22 1.511(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.526(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.509(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18 1.531(6) . ?
C17 C18A 1.529(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.496(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19 1.513(6) . ?
C20 C19A 1.620(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.550(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C18A 1.497(14) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?

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
N2 S1 C1 102.23(9) . . ?
N2 S1 O2A 102.3(4) . . ?
O2 S1 N2 118.0(2) . . ?
O2 S1 C1 110.6(2) . . ?
O2 S1 O3 114.3(3) . . ?
O3 S1 N2 106.0(2) . . ?
O3 S1 C1 104.3(2) . . ?
O3A S1 N2 123.4(7) . . ?
O3A S1 C1 116.0(7) . . ?
O3A S1 O2A 112.3(6) . . ?
O2A S1 C1 96.5(4) . . ?
C12 N3 C10 124.40(16) . . ?
C12 N3 C8 122.26(16) . . ?
C8 N3 C10 113.25(16) . . ?
C9 O1 C11 109.98(17) . . ?
C12 N2 S1 122.05(14) . . ?
N3 C12 C13 117.38(17) . . ?
N2 C12 N3 119.30(17) . . ?
N2 C12 C13 123.30(17) . . ?
C6 C1 S1 124.30(16) . . ?
C2 C1 S1 116.01(15) . . ?
C2 C1 C6 119.6(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C14 C13 C12 113.22(18) . . ?
C15 C13 C12 123.68(19) . . ?
C15 C13 C14 123.06(18) . . ?
N1 C14 C13 176.3(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C7 121.0(2) . . ?
C3 C4 C7 121.2(2) . . ?
C13 C15 C16 121.24(18) . . ?
C13 C15 C22 120.1(2) . . ?
C16 C15 C22 118.5(2) . . ?
N3 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3 C10 C11 109.82(18) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
N3 C8 C9 110.12(18) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.3(2) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
O1 C9 C8 111.7(2) . . ?
O1 C9 H9A 109.3 . . ?
O1 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C15 C22 H22A 107.8 . . ?
C15 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C21 C22 C15 118.2(2) . . ?
C21 C22 H22A 107.8 . . ?
C21 C22 H22B 107.8 . . ?
O1 C11 C10 110.8(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 H17C 107.7 . . ?
C16 C17 H17D 107.7 . . ?
C16 C17 C18 114.4(3) . . ?
C16 C17 C18A 118.3(4) . . ?
H17A C17 H17B 107.6 . . ?
H17C C17 H17D 107.1 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C18A C17 H17C 107.7 . . ?
C18A C17 H17D 107.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C20 C21 C22 116.6(3) . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C21 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C21 C20 H20C 109.0 . . ?
C21 C20 H20D 109.0 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 C19A 112.8(5) . . ?
H20A C20 H20B 107.1 . . ?
H20C C20 H20D 107.8 . . ?
C19 C20 H20A 107.7 . . ?
C19 C20 H20B 107.7 . . ?
C19A C20 H20C 109.0 . . ?
C19A C20 H20D 109.0 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.6(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 111.3(5) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19A H19C 108.7 . . ?
C20 C19A H19D 108.7 . . ?
H19C C19A H19D 107.6 . . ?
C18A C19A C20 114.4(9) . . ?
C18A C19A H19C 108.7 . . ?
C18A C19A H19D 108.7 . . ?
C17 C18A H18C 109.0 . . ?
C17 C18A H18D 109.0 . . ?
C19A C18A C17 113.1(10) . . ?
C19A C18A H18C 109.0 . . ?
C19A C18A H18D 109.0 . . ?
H18C C18A H18D 107.8 . . ?

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 N2 C12 N3 -177.27(16) . . . . ?
S1 N2 C12 C13 0.8(3) . . . . ?
S1 C1 C6 C5 177.25(18) . . . . ?
S1 C1 C2 C3 -177.3(2) . . . . ?
N3 C12 C13 C14 77.9(2) . . . . ?
N3 C12 C13 C15 -104.3(2) . . . . ?
N3 C10 C11 O1 -56.7(3) . . . . ?
N3 C8 C9 O1 54.3(3) . . . . ?
N2 S1 C1 C6 14.8(2) . . . . ?
N2 S1 C1 C2 -168.73(18) . . . . ?
N2 C12 C13 C14 -100.2(2) . . . . ?
N2 C12 C13 C15 77.7(3) . . . . ?
C12 N3 C10 C11 -132.3(2) . . . . ?
C12 N3 C8 C9 133.5(2) . . . . ?
C12 C13 C15 C16 6.6(3) . . . . ?
C12 C13 C15 C22 -169.5(2) . . . . ?
C1 S1 N2 C12 157.62(18) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C6 C5 C4 C7 179.2(3) . . . . ?
C13 C15 C16 C17 82.6(3) . . . . ?
C13 C15 C22 C21 -151.5(3) . . . . ?
C14 C13 C15 C16 -175.8(2) . . . . ?
C14 C13 C15 C22 8.1(3) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
O2 S1 N2 C12 36.2(3) . . . . ?
O2 S1 C1 C6 141.2(3) . . . . ?
O2 S1 C1 C2 -42.3(3) . . . . ?
C15 C16 C17 C18 73.2(3) . . . . ?
C15 C16 C17 C18A 32.8(6) . . . . ?
C15 C22 C21 C20 68.8(4) . . . . ?
C10 N3 C12 N2 -179.0(2) . . . . ?
C10 N3 C12 C13 2.8(3) . . . . ?
C10 N3 C8 C9 -49.8(3) . . . . ?
C8 N3 C12 N2 -2.7(3) . . . . ?
C8 N3 C12 C13 179.1(2) . . . . ?
C8 N3 C10 C11 51.2(3) . . . . ?
C16 C15 C22 C21 32.3(4) . . . . ?
C16 C17 C18 C19 -68.7(5) . . . . ?
C16 C17 C18A C19A 68.1(10) . . . . ?
O3 S1 N2 C12 -93.4(3) . . . . ?
O3 S1 C1 C6 -95.5(3) . . . . ?
O3 S1 C1 C2 81.0(3) . . . . ?
C9 O1 C11 C10 62.3(3) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C22 C15 C16 C17 -101.3(3) . . . . ?
C22 C21 C20 C19 -50.5(5) . . . . ?
C22 C21 C20 C19A -90.9(6) . . . . ?
C11 O1 C9 C8 -61.2(3) . . . . ?
C17 C18 C19 C20 107.3(5) . . . . ?
C7 C4 C3 C2 -179.0(3) . . . . ?
C21 C20 C19 C18 -59.5(6) . . . . ?
C21 C20 C19A C18A 77.7(12) . . . . ?
C20 C19A C18A C17 -98.2(12) . . . . ?
O3A S1 N2 C12 -69.4(8) . . . . ?
O3A S1 C1 C6 -122.4(7) . . . . ?
O3A S1 C1 C2 54.1(7) . . . . ?
O2A S1 N2 C12 58.0(5) . . . . ?
O2A S1 C1 C6 118.9(5) . . . . ?
O2A S1 C1 C2 -64.6(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
;
