# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_s20-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2367386'
loop_
_audit_author_name
_audit_author_address
'Wong A'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
1-(((4-isopropylcyclohex-1-en-1-yl)methyl)sulfonyl)-4-methylbenzene
_chemical_formula_moiety         'C17 H25 O2 S'
_chemical_formula_sum            'C17 H25 O2 S'
_chemical_formula_weight         293.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
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'
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                   7.1654(2)
_cell_length_b                   10.1994(3)
_cell_length_c                   11.9077(4)
_cell_angle_alpha                86.315(2)
_cell_angle_beta                 76.450(3)
_cell_angle_gamma                73.545(3)
_cell_volume                     811.37(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4790
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.801
_diffrn_reflns_theta_min         3.818
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 115.00   0.50    0.07    --   47.60  77.00  90.00  178
  2  ω    114.00 152.00   0.50    0.28    --  113.25 106.00 100.00   76
  3  ω    126.00 164.00   0.50    0.28    --  113.25  45.00  30.00   76
  4  ω     98.00 164.00   0.50    0.28    --  113.25  15.00 -60.00  132
  5  ω     47.00 103.00   0.50    0.28    --  113.25 -77.00   0.00  112
  6  ω     44.00  71.00   0.50    0.28    --  113.25 -61.00 -90.00   54
  7  ω     41.00  66.00   0.50    0.28    --  113.25 -61.00-120.00   50
  8  ω     41.00  67.00   0.50    0.28    --  113.25 -61.00-180.00   52
  9  ω    -21.00   4.00   0.50    0.07    --   47.60 -19.00 -60.00   50
 10  ω     41.00  66.00   0.50    0.28    --  113.25 -61.00  30.00   50
 11  ω     41.00  68.00   0.50    0.28    --  113.25 -95.00   0.00   54
 12  ω     75.00 108.00   0.50    0.28    --  113.25-106.00   0.00   66
 13  ω     55.00 103.00   0.50    0.28    --  113.25 -95.00 -60.00   96
 14  ω     69.00  94.00   0.50    0.28    --  113.25 -95.00 -90.00   50
 15  ω     64.00  89.00   0.50    0.28    --  113.25-125.00 -90.00   50
 16  ω     43.00 104.00   0.50    0.28    --  113.25-125.00-150.00  122
 17  ω     15.00  44.00   0.50    0.07    --   47.60-125.00 -30.00   58
 18  ω     48.00  92.00   0.50    0.07    --   47.60-125.00 -30.00   88
 19  ω     24.00  64.00   0.50    0.07    --   47.60-106.00   0.00   80
 20  ω    -23.00  11.00   0.50    0.07    --  -47.60  19.00-180.00   68
 21  ω    -25.00  26.00   0.50    0.07    --  -47.60  19.00 -90.00  102
 22  ω    -40.00  26.00   0.50    0.07    --  -47.60  38.00  60.00  132
 23  ω    -67.00 -33.00   0.50    0.28    -- -105.00  61.00   0.00   68
 24  ω    -95.00 -55.00   0.50    0.28    -- -105.00 125.00 120.00   80
 25  ω    -70.00 -39.00   0.50    0.28    -- -105.00  61.00  90.00   62
 26  ω   -112.00 -35.00   0.50    0.28    -- -105.00 125.00  90.00  154
 27  ω    -61.00 -32.00   0.50    0.28    -- -105.00  77.00-150.00   58
 28  ω    -73.00 -46.00   0.50    0.28    -- -105.00 125.00-120.00   54
 29  ω   -112.00 -35.00   0.50    0.28    -- -105.00 125.00-150.00  154
 30  ω   -111.00 -81.00   0.50    0.28    -- -105.00 125.00-120.00   60
 31  ω   -108.00 -82.00   0.50    0.28    -- -105.00 110.00  35.07   52
 32  ω   -106.00 -39.00   0.50    0.28    -- -105.00 106.00 100.00  134
 33  ω    -63.00   2.00   0.50    0.07    --  -47.60 106.00 100.00  130
 34  ω   -142.00 -87.00   0.50    0.28    -- -105.00 -15.00  60.00  110
 35  ω   -169.00-136.00   0.50    0.28    -- -105.00 -61.00  90.00   66
 36  ω   -129.00 -89.00   0.50    0.28    -- -105.00 -61.00  90.00   80
 37  ω   -173.00 -88.00   0.50    0.28    -- -105.00 -61.00  30.00  170
 38  ω   -148.00 -91.00   0.50    0.28    -- -105.00 -95.00  60.00  114
 39  ω   -132.00-102.00   0.50    0.28    -- -105.00-106.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1753186000
_diffrn_orient_matrix_UB_12      0.0427776000
_diffrn_orient_matrix_UB_13      -0.0800689000
_diffrn_orient_matrix_UB_21      -0.1077617000
_diffrn_orient_matrix_UB_22      0.0188301000
_diffrn_orient_matrix_UB_23      -0.1001494000
_diffrn_orient_matrix_UB_31      -0.1029916000
_diffrn_orient_matrix_UB_32      0.1504002000
_diffrn_orient_matrix_UB_33      0.0356246000
_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                3032
_reflns_number_total             3293
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.188
_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)+(0.0569P)²+0.6152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B), C13(H13A,H13B), C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C3(H3)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.71422(10) 0.15003(7) 0.96859(6) 0.0458(2) Uani 1 1 d . . . . .
O2 O 0.6117(3) 0.0856(2) 1.06522(18) 0.0609(6) Uani 1 1 d . . . . .
O1 O 0.8749(3) 0.2006(2) 0.9844(2) 0.0609(6) Uani 1 1 d . . . . .
C5 C 0.5365(4) 0.2861(3) 0.9206(2) 0.0439(6) Uani 1 1 d . . . . .
C9 C 0.9159(4) 0.0858(3) 0.7434(2) 0.0465(6) Uani 1 1 d . . . . .
C8 C 0.8087(4) 0.0304(3) 0.8517(2) 0.0501(6) Uani 1 1 d . . . . .
H8A H 0.8998 -0.0509 0.8753 0.060 Uiso 1 1 calc R U . . .
H8B H 0.6985 0.0036 0.8350 0.060 Uiso 1 1 calc R U . . .
C12 C 1.1017(4) 0.2432(3) 0.5686(3) 0.0518(6) Uani 1 1 d . . . . .
H12 H 1.0553 0.3143 0.6283 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3496(5) 0.2723(3) 0.9233(3) 0.0639(8) Uani 1 1 d . . . . .
H4 H 0.3158 0.1934 0.9530 0.077 Uiso 1 1 calc R U . . .
C2 C 0.2580(5) 0.4953(3) 0.8389(3) 0.0601(8) Uani 1 1 d . . . . .
C14 C 0.8097(4) 0.1547(3) 0.6616(3) 0.0545(7) Uani 1 1 d . . . . .
H14A H 0.7065 0.2322 0.7005 0.065 Uiso 1 1 calc R U . . .
H14B H 0.7426 0.0936 0.6394 0.065 Uiso 1 1 calc R U . . .
C15 C 1.2101(5) 0.3038(3) 0.4590(3) 0.0604(8) Uani 1 1 d . . . . .
H15 H 1.1094 0.3806 0.4354 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9183(5) 0.2067(4) 0.5531(3) 0.0653(9) Uani 1 1 d . . . . .
H13A H 0.8284 0.2870 0.5274 0.078 Uiso 1 1 calc R U . . .
H13B H 0.9585 0.1374 0.4934 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5848(5) 0.4040(3) 0.8780(3) 0.0583(7) Uani 1 1 d . . . . .
H6 H 0.7108 0.4135 0.8759 0.070 Uiso 1 1 calc R U . . .
C10 C 1.1244(5) 0.0679(4) 0.7275(3) 0.0619(8) Uani 1 1 d . . . . .
H10A H 1.1881 -0.0290 0.7332 0.074 Uiso 1 1 calc R U . . .
H10B H 1.1449 0.1127 0.7912 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4453(6) 0.5076(3) 0.8385(3) 0.0644(8) Uani 1 1 d . . . . .
H7 H 0.4778 0.5876 0.8110 0.077 Uiso 1 1 calc R U . . .
C11 C 1.2317(5) 0.1192(4) 0.6170(3) 0.0680(9) Uani 1 1 d . . . . .
H11A H 1.2802 0.0465 0.5600 0.082 Uiso 1 1 calc R U . . .
H11B H 1.3467 0.1422 0.6310 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2134(5) 0.3763(4) 0.8816(4) 0.0734(10) Uani 1 1 d . . . . .
H3 H 0.0883 0.3660 0.8823 0.088 Uiso 1 1 calc R U . . .
C17 C 1.2949(6) 0.2051(4) 0.3574(3) 0.0760(10) Uani 1 1 d . . . . .
H17A H 1.3988 0.1297 0.3754 0.114 Uiso 1 1 calc R U . . .
H17B H 1.3486 0.2517 0.2903 0.114 Uiso 1 1 calc R U . . .
H17C H 1.1907 0.1717 0.3421 0.114 Uiso 1 1 calc R U . . .
C1 C 0.1072(7) 0.6089(4) 0.7952(4) 0.0875(13) Uani 1 1 d . . . . .
H1A H 0.0283 0.6697 0.8578 0.131 Uiso 1 1 calc R U . . .
H1B H 0.0217 0.5712 0.7639 0.131 Uiso 1 1 calc R U . . .
H1C H 0.1751 0.6585 0.7361 0.131 Uiso 1 1 calc R U . . .
C16 C 1.3681(8) 0.3625(5) 0.4837(4) 0.0965(15) Uani 1 1 d . . . . .
H16A H 1.3143 0.4169 0.5528 0.145 Uiso 1 1 calc R U . . .
H16B H 1.4089 0.4185 0.4201 0.145 Uiso 1 1 calc R U . . .
H16C H 1.4812 0.2893 0.4940 0.145 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 1.441(2) . ?
S1 O1 1.442(2) . ?
S1 C5 1.764(3) . ?
S1 C8 1.787(3) . ?
C5 C4 1.379(4) . ?
C5 C6 1.377(4) . ?
C9 C8 1.503(4) . ?
C9 C14 1.407(4) . ?
C9 C10 1.421(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C15 1.543(4) . ?
C12 C13 1.516(4) . ?
C12 C11 1.513(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.377(5) . ?
C2 C1 1.503(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.493(4) . ?
C15 H15 0.9800 . ?
C15 C17 1.521(5) . ?
C15 C16 1.513(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.503(4) . ?
C7 H7 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 O1 118.19(14) . . ?
O2 S1 C5 108.45(13) . . ?
O2 S1 C8 107.61(13) . . ?
O1 S1 C5 108.43(13) . . ?
O1 S1 C8 108.51(14) . . ?
C5 S1 C8 104.87(13) . . ?
C4 C5 S1 119.4(2) . . ?
C6 C5 S1 120.6(2) . . ?
C6 C5 C4 120.0(3) . . ?
C14 C9 C8 120.1(3) . . ?
C14 C9 C10 121.6(3) . . ?
C10 C9 C8 118.3(3) . . ?
S1 C8 H8A 108.9 . . ?
S1 C8 H8B 108.9 . . ?
C9 C8 S1 113.33(19) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C15 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C13 C12 C15 113.4(3) . . ?
C11 C12 H12 106.8 . . ?
C11 C12 C15 114.7(3) . . ?
C11 C12 C13 107.9(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C7 117.9(3) . . ?
C3 C2 C1 121.1(4) . . ?
C9 C14 H14A 107.4 . . ?
C9 C14 H14B 107.4 . . ?
C9 C14 C13 119.7(3) . . ?
H14A C14 H14B 106.9 . . ?
C13 C14 H14A 107.4 . . ?
C13 C14 H14B 107.4 . . ?
C12 C15 H15 106.5 . . ?
C17 C15 C12 113.8(3) . . ?
C17 C15 H15 106.5 . . ?
C16 C15 C12 111.7(3) . . ?
C16 C15 H15 106.5 . . ?
C16 C15 C17 111.3(3) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 C12 112.6(3) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C9 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
C9 C10 C11 117.9(3) . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 H10A 107.8 . . ?
C11 C10 H10B 107.8 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 C12 113.2(3) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
S1 C5 C4 C3 -177.5(3) . . . . ?
S1 C5 C6 C7 178.5(2) . . . . ?
O2 S1 C5 C4 -36.4(3) . . . . ?
O2 S1 C5 C6 145.2(2) . . . . ?
O2 S1 C8 C9 178.6(2) . . . . ?
O1 S1 C5 C4 -165.9(2) . . . . ?
O1 S1 C5 C6 15.7(3) . . . . ?
O1 S1 C8 C9 -52.4(2) . . . . ?
C5 S1 C8 C9 63.3(2) . . . . ?
C5 C4 C3 C2 -1.1(6) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C9 C14 C13 C12 -29.3(4) . . . . ?
C9 C10 C11 C12 31.1(5) . . . . ?
C8 S1 C5 C4 78.4(3) . . . . ?
C8 S1 C5 C6 -100.0(3) . . . . ?
C8 C9 C14 C13 -178.7(3) . . . . ?
C8 C9 C10 C11 177.9(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C14 C9 C8 S1 -89.7(3) . . . . ?
C14 C9 C10 C11 -2.9(5) . . . . ?
C15 C12 C13 C14 -177.2(3) . . . . ?
C15 C12 C11 C10 176.7(3) . . . . ?
C13 C12 C15 C17 -63.4(4) . . . . ?
C13 C12 C15 C16 169.5(3) . . . . ?
C13 C12 C11 C10 -55.9(4) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C10 C9 C8 S1 89.6(3) . . . . ?
C10 C9 C14 C13 2.1(5) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C11 C12 C15 C17 61.1(4) . . . . ?
C11 C12 C15 C16 -65.9(4) . . . . ?
C11 C12 C13 C14 54.7(4) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C1 C2 C7 C6 -179.8(3) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?


_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 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.886
####################################################################### 
# 
# 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_szx_auto
_database_code_depnum_ccdc_archive 'CCDC 2367416'
loop_
_audit_author_name
_audit_author_address
'Fanyuanhang Yang'
;Fujian Institute of Material Structure
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 O3 S'
_chemical_formula_weight         362.51

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.30717(15)
_cell_length_b                   12.2319(2)
_cell_length_c                   20.0460(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2036.92(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1673
_cell_measurement_theta_min      4.2920
_cell_measurement_theta_max      66.1860

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7844
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.234
_diffrn_reflns_theta_max         78.637
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             3905
_reflns_number_gt                3668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_max     0.796
_reflns_Friedel_fraction_full    0.873

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.0944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3905
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.55713(7) 0.42017(5) 0.26657(3) 0.05500(17) Uani 1 1 d . . . . .
O12 O 0.3803(2) 0.75673(13) 0.49267(9) 0.0567(4) Uani 1 1 d . . . . .
O16 O 0.6123(3) 0.51026(15) 0.22690(8) 0.0786(7) Uani 1 1 d . . . . .
O15 O 0.4111(2) 0.3653(2) 0.24808(11) 0.0893(7) Uani 1 1 d . . . . .
C4 C 0.6655(2) 0.53082(17) 0.37942(9) 0.0419(4) Uani 1 1 d . . . . .
C1 C 0.5075(2) 0.69589(16) 0.45987(11) 0.0451(4) Uani 1 1 d . . . . .
H1 H 0.606903 0.690161 0.485977 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3690(3) 0.63784(17) 0.48937(12) 0.0475(5) Uani 1 1 d . . . . .
C5 C 0.7654(3) 0.48872(17) 0.42478(10) 0.0453(4) Uani 1 1 d . . . . .
H5 H 0.850782 0.533605 0.437017 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7140(3) 0.32247(17) 0.27043(11) 0.0473(5) Uani 1 1 d . . . . .
C3 C 0.6756(3) 0.64999(18) 0.35979(10) 0.0492(5) Uani 1 1 d . . . . .
H3A H 0.677243 0.655535 0.311528 0.059 Uiso 1 1 calc R U . . .
H3B H 0.775576 0.680422 0.376549 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6605(3) 0.47964(18) 0.56268(11) 0.0502(5) Uani 1 1 d . . . . .
H8A H 0.672793 0.482625 0.610768 0.060 Uiso 1 1 calc R U . . .
H8B H 0.697938 0.548951 0.545018 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7719(3) 0.38942(18) 0.53611(11) 0.0505(5) Uani 1 1 d . . . . .
C13 C 0.5277(3) 0.46664(18) 0.35030(10) 0.0462(4) Uani 1 1 d . . . . .
H13A H 0.431839 0.511883 0.351508 0.055 Uiso 1 1 calc R U . . .
H13B H 0.508012 0.403586 0.378484 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5341(3) 0.71714(17) 0.38698(12) 0.0525(5) Uani 1 1 d . . . . .
H2A H 0.555481 0.794315 0.380251 0.063 Uiso 1 1 calc R U . . .
H2B H 0.437172 0.698645 0.362462 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3909(3) 0.5794(2) 0.55507(12) 0.0575(6) Uani 1 1 d . . . . .
H10A H 0.286174 0.566039 0.574826 0.069 Uiso 1 1 calc R U . . .
H10B H 0.451062 0.626075 0.585238 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6782(4) 0.2144(2) 0.28244(13) 0.0609(6) Uani 1 1 d . . . . .
H25 H 0.572618 0.192282 0.289860 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4805(3) 0.46961(19) 0.54710(12) 0.0545(5) Uani 1 1 d . . . . .
H9A H 0.432830 0.415984 0.576756 0.065 Uiso 1 1 calc R U . . .
H9B H 0.467335 0.443598 0.501715 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8695(3) 0.3557(2) 0.25979(16) 0.0668(7) Uani 1 1 d . . . . .
H21 H 0.891576 0.428944 0.251504 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9444(3) 0.4189(2) 0.55625(13) 0.0656(6) Uani 1 1 d . . . . .
H17A H 0.971833 0.489146 0.538108 0.098 Uiso 1 1 calc R U . . .
H17B H 1.017231 0.364761 0.539259 0.098 Uiso 1 1 calc R U . . .
H17C H 0.952159 0.421443 0.604007 0.098 Uiso 1 1 calc R U . . .
C6 C 0.7602(3) 0.37994(17) 0.45883(11) 0.0508(5) Uani 1 1 d . . . . .
H6A H 0.848582 0.335348 0.442700 0.061 Uiso 1 1 calc R U . . .
H6B H 0.660553 0.343270 0.447231 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2300(3) 0.5981(2) 0.44785(14) 0.0598(6) Uani 1 1 d . . . . .
H19A H 0.130634 0.616336 0.469622 0.090 Uiso 1 1 calc R U . . .
H19B H 0.237157 0.520220 0.442652 0.090 Uiso 1 1 calc R U . . .
H19C H 0.233495 0.632330 0.404787 0.090 Uiso 1 1 calc R U . . .
C24 C 0.8030(5) 0.1395(2) 0.28322(18) 0.0800(9) Uani 1 1 d . . . . .
H24 H 0.781109 0.066070 0.291026 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9593(4) 0.1727(2) 0.2726(2) 0.0858(9) Uani 1 1 d . . . . .
H23 H 1.041956 0.121431 0.272995 0.103 Uiso 1 1 calc R U . . .
C22 C 0.9938(4) 0.2803(3) 0.2614(2) 0.0864(10) Uani 1 1 d . . . . .
H22 H 1.099623 0.302645 0.254846 0.104 Uiso 1 1 calc R U . . .
C18 C 0.7297(4) 0.2779(2) 0.56655(16) 0.0731(8) Uani 1 1 d . . . . .
H18A H 0.743726 0.280798 0.614053 0.110 Uiso 1 1 calc R U . . .
H18B H 0.799121 0.222842 0.548187 0.110 Uiso 1 1 calc R U . . .
H18C H 0.619730 0.260251 0.556448 0.110 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 O16 1.434(2) . ?
S1 O15 1.435(2) . ?
S1 C20 1.770(2) . ?
S1 C13 1.789(2) . ?
O12 C1 1.450(3) . ?
O12 C11 1.459(3) . ?
C4 C5 1.335(3) . ?
C4 C13 1.505(3) . ?
C4 C3 1.512(3) . ?
C1 C11 1.476(3) . ?
C1 C2 1.500(3) . ?
C1 H1 0.9800 . ?
C11 C19 1.504(3) . ?
C11 C10 1.509(3) . ?
C5 C6 1.496(3) . ?
C5 H5 0.9300 . ?
C20 C21 1.371(4) . ?
C20 C25 1.376(3) . ?
C3 C2 1.534(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8 C9 1.532(3) . ?
C8 C7 1.536(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C17 1.531(4) . ?
C7 C18 1.535(3) . ?
C7 C6 1.557(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 C9 1.544(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C25 C24 1.384(4) . ?
C25 H25 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 C23 1.377(5) . ?
C24 H24 0.9300 . ?
C23 C22 1.365(5) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O16 S1 O15 119.10(15) . . ?
O16 S1 C20 107.91(12) . . ?
O15 S1 C20 108.56(12) . . ?
O16 S1 C13 108.65(11) . . ?
O15 S1 C13 105.98(12) . . ?
C20 S1 C13 105.91(10) . . ?
C1 O12 C11 60.98(13) . . ?
C5 C4 C13 122.4(2) . . ?
C5 C4 C3 120.96(19) . . ?
C13 C4 C3 116.37(18) . . ?
O12 C1 C11 59.80(13) . . ?
O12 C1 C2 117.37(19) . . ?
C11 C1 C2 126.0(2) . . ?
O12 C1 H1 114.1 . . ?
C11 C1 H1 114.1 . . ?
C2 C1 H1 114.1 . . ?
O12 C11 C1 59.22(13) . . ?
O12 C11 C19 113.4(2) . . ?
C1 C11 C19 122.2(2) . . ?
O12 C11 C10 115.12(19) . . ?
C1 C11 C10 118.9(2) . . ?
C19 C11 C10 115.0(2) . . ?
C4 C5 C6 129.5(2) . . ?
C4 C5 H5 115.2 . . ?
C6 C5 H5 115.2 . . ?
C21 C20 C25 121.0(2) . . ?
C21 C20 S1 119.15(18) . . ?
C25 C20 S1 119.8(2) . . ?
C4 C3 C2 112.39(17) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C9 C8 C7 117.38(19) . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C17 C7 C18 108.6(2) . . ?
C17 C7 C8 107.63(19) . . ?
C18 C7 C8 111.3(2) . . ?
C17 C7 C6 109.8(2) . . ?
C18 C7 C6 108.4(2) . . ?
C8 C7 C6 111.16(17) . . ?
C4 C13 S1 115.19(14) . . ?
C4 C13 H13A 108.5 . . ?
S1 C13 H13A 108.5 . . ?
C4 C13 H13B 108.5 . . ?
S1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C1 C2 C3 111.46(18) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C11 C10 C9 112.32(18) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C20 C25 C24 118.4(3) . . ?
C20 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C8 C9 C10 112.3(2) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C6 C7 112.72(18) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C11 O12 C1 C2 117.7(2) . . . . ?
C1 O12 C11 C19 -114.7(2) . . . . ?
C1 O12 C11 C10 110.0(2) . . . . ?
C2 C1 C11 O12 -103.6(2) . . . . ?
O12 C1 C11 C19 99.9(2) . . . . ?
C2 C1 C11 C19 -3.7(3) . . . . ?
O12 C1 C11 C10 -103.6(2) . . . . ?
C2 C1 C11 C10 152.8(2) . . . . ?
C13 C4 C5 C6 -4.4(3) . . . . ?
C3 C4 C5 C6 169.4(2) . . . . ?
O16 S1 C20 C21 23.0(2) . . . . ?
O15 S1 C20 C21 153.3(2) . . . . ?
C13 S1 C20 C21 -93.2(2) . . . . ?
O16 S1 C20 C25 -155.49(19) . . . . ?
O15 S1 C20 C25 -25.1(2) . . . . ?
C13 S1 C20 C25 88.3(2) . . . . ?
C5 C4 C3 C2 -108.0(2) . . . . ?
C13 C4 C3 C2 66.2(2) . . . . ?
C9 C8 C7 C17 178.5(2) . . . . ?
C9 C8 C7 C18 -62.6(3) . . . . ?
C9 C8 C7 C6 58.2(3) . . . . ?
C5 C4 C13 S1 -105.5(2) . . . . ?
C3 C4 C13 S1 80.5(2) . . . . ?
O16 S1 C13 C4 -48.8(2) . . . . ?
O15 S1 C13 C4 -177.88(18) . . . . ?
C20 S1 C13 C4 66.91(19) . . . . ?
O12 C1 C2 C3 178.11(17) . . . . ?
C11 C1 C2 C3 -110.8(2) . . . . ?
C4 C3 C2 C1 48.7(2) . . . . ?
O12 C11 C10 C9 -144.2(2) . . . . ?
C1 C11 C10 C9 -77.0(3) . . . . ?
C19 C11 C10 C9 81.2(2) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
S1 C20 C25 C24 178.1(2) . . . . ?
C7 C8 C9 C10 -161.07(18) . . . . ?
C11 C10 C9 C8 97.6(2) . . . . ?
C25 C20 C21 C22 -0.3(5) . . . . ?
S1 C20 C21 C22 -178.8(3) . . . . ?
C4 C5 C6 C7 -128.5(2) . . . . ?
C17 C7 C6 C5 -73.5(3) . . . . ?
C18 C7 C6 C5 168.1(2) . . . . ?
C8 C7 C6 C5 45.5(3) . . . . ?
C20 C25 C24 C23 0.3(5) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C24 C23 C22 C21 -1.0(6) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?

_refine_diff_density_max         0.144
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.032



