# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_chizhm_0104_auto
_database_code_depnum_ccdc_archive 'CCDC 2344342'
loop_
_audit_author_name
_audit_author_address
'Zhuo-Min Chi'
;Lanzhou University
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 O2 S'
_chemical_formula_sum            'C18 H18 O2 S'
_chemical_formula_weight         298.38
_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 0.0181 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                   9.12295(12)
_cell_length_b                   9.29509(14)
_cell_length_c                   10.32066(17)
_cell_angle_alpha                66.4462(15)
_cell_angle_beta                 78.6780(13)
_cell_angle_gamma                73.4692(12)
_cell_volume                     765.70(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11872
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.9700
_cell_measurement_theta_min      4.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12187
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    113.00 138.00   0.50    0.05    --   64.00  77.00 104.06   50
  2  ω     38.00  64.00   0.50    0.05    --   64.00  77.00 104.06   52
  3  ω     34.00  67.00   0.50    0.05    --   60.00  77.00 -20.60   66
  4  ω     47.00  73.00   0.50    0.05    --   72.00  77.00 -23.20   52
  5  ω     46.00  72.00   0.50    0.05    --   72.00  77.00 -61.34   52
  6  ω     85.00 170.00   0.50    0.05    --  112.00  77.00 -60.00  170
  7  ω     85.00 173.00   0.50    0.05    --  112.00  77.00   0.00  176
  8  ω     85.00 115.00   0.50    0.05    --  112.00  77.00  30.00   60
  9  ω    124.00 150.00   0.50    0.05    --  112.00  77.00 120.00   52
 10  ω     86.00 155.00   0.50    0.05    --  112.00  77.00 150.00  138
 11  ω     86.00 123.00   0.50    0.05    --  112.00  77.00 120.00   74
 12  ω     86.00 151.00   0.50    0.05    --  112.00  77.00  90.00  130
 13  ω    128.00 174.00   0.50    0.05    --  112.00  77.00 -90.00   92
 14  ω     85.00 117.00   0.50    0.05    --  112.00  77.00 -90.00   64
 15  ω     85.00 173.00   0.50    0.05    --  112.00  77.00-150.00  176
 16  ω    149.00 174.00   0.50    0.05    --  112.00  77.00-180.00   50
 17  ω     85.00 125.00   0.50    0.05    --  112.00  77.00-180.00   80
 18  ω     39.00  69.00   0.50    0.05    --   64.00  76.00-149.70   60
 19  ω     85.00 172.00   0.50    0.05    --  112.00  77.00-120.00  174
 20  ω    139.00 164.00   0.50    0.05    --  112.00  77.00  30.00   50
 21  ω    113.00 138.00   0.50    0.05    --   64.00  75.00 158.68   50
 22  ω     39.00  65.00   0.50    0.05    --   64.00  75.00 158.68   52
 23  ω     31.00  69.00   0.50    0.05    --   56.00  76.00  31.98   76
 24  ω     95.00 123.00   0.50    0.05    --  112.00  61.00  90.00   56
 25  ω    127.00 161.00   0.50    0.05    --  112.00  61.00 -30.00   68
 26  ω    112.00 138.00   0.50    0.05    --  112.00  61.00 -60.00   52
 27  ω    145.00 170.00   0.50    0.05    --  112.00  45.00 -60.00   50
 28  ω     94.00 153.00   0.50    0.05    --  112.00  45.00-150.00  118
 29  ω     33.00  69.00   0.50    0.05    --   52.00  75.00 -93.22   72
 30  ω     30.00  68.00   0.50    0.05    --   56.00  75.00-174.76   76
 31  ω    120.00 146.00   0.50    0.05    --  112.00  45.00-180.00   52
 32  ω     95.00 126.00   0.50    0.05    --  112.00  45.00 -60.00   62
 33  ω     93.00 171.00   0.50    0.05    --  112.00  45.00   0.00  156
 34  ω    126.00 175.00   0.50    0.05    --  112.00  45.00  30.00   98
 35  ω     95.00 122.00   0.50    0.05    --  112.00  45.00  90.00   54
 36  ω    127.00 164.00   0.50    0.05    --  112.00  45.00  90.00   74
 37  ω     96.00 166.00   0.50    0.05    --  112.00  45.00  60.00  140
 38  ω     86.00 134.00   0.50    0.05    --  112.00 115.00 166.00   96
 39  ω     80.00 173.00   0.50    0.05    --  112.00 125.00  90.00  186
 40  ω     90.00 115.00   0.50    0.05    --   45.27 169.00 -49.00   50
 41  ω     52.00  83.00   0.50    0.05    --   45.27 169.00 -49.00   62
 42  ω     97.00 123.00   0.50    0.05    --  112.00 169.00 -49.00   52
 43  ω     63.00 119.00   0.50    0.05    --   45.27  77.00  90.00  112
 44  ω     18.00  52.00   0.50    0.05    --   45.27  77.00  90.00   68
 45  ω     28.00  77.00   0.50    0.05    --   45.27  57.00  30.00   98
 46  ω     81.00 107.00   0.50    0.05    --   45.27  57.00  30.00   52
 47  ω     84.00 110.00   0.50    0.05    --   45.27  37.00   0.00   52
 48  ω     28.00  74.00   0.50    0.05    --   45.27  37.00   0.00   92
 49  ω     18.00  44.00   0.50    0.05    --   45.27  77.00 -30.00   52
 50  ω     26.00  68.00   0.50    0.05    --   45.27  57.00-120.00   84
 51  ω     19.00  44.00   0.50    0.05    --   45.27  77.00-180.00   50
 52  ω     40.00  68.00   0.50    0.05    --  112.00 -61.00 -90.00   56
 53  ω     39.00  67.00   0.50    0.05    --  112.00 -61.00-120.00   56
 54  ω     50.00  93.00   0.50    0.05    --  112.00 -77.00-180.00   86
 55  ω     59.00  90.00   0.50    0.05    --  112.00 -77.00 -30.00   62
 56  ω     43.00  68.00   0.50    0.05    --  112.00 -61.00   0.00   50
 57  ω     41.00  67.00   0.50    0.05    --  112.00 -61.00  90.00   52
 58  ω     43.00  98.00   0.50    0.05    --  112.00 -77.00 120.00  110
 59  ω     46.00  84.00   0.50    0.05    --  112.00 -77.00 150.00   76
 60  ω     39.00  65.00   0.50    0.05    --  112.00 -94.00 120.00   52
 61  ω     83.00 110.00   0.50    0.05    --  112.00-125.00  30.00   54
 62  ω     48.00 112.00   0.50    0.05    --  112.00-125.00   0.00  128
 63  ω     42.00  74.00   0.50    0.05    --  112.00-125.00  30.00   64
 64  ω     43.00 112.00   0.50    0.05    --  112.00-125.00 120.00  138
 65  ω     78.00 112.00   0.50    0.05    --  112.00-125.00  60.00   68
 66  ω     42.00  71.00   0.50    0.05    --  112.00-125.00  60.00   58
 67  ω     61.00  87.00   0.50    0.05    --  112.00-115.00  76.00   52
 68  ω     21.00  50.00   0.50    0.05    --   45.27-115.00  76.00   58
 69  ω     71.00  99.00   0.50    0.05    --  112.00 -94.00 120.00   56
 70  ω     56.00  81.00   0.50    0.05    --   45.27-169.00 -67.00   50
 71  ω    105.00 141.00   0.50    0.05    --  112.00-169.00 -67.00   72
 72  ω     42.00  73.00   0.50    0.05    --  112.00-125.00-120.00   62
 73  ω     55.00  81.00   0.50    0.05    --  112.00 -94.00-120.00   52
 74  ω     61.00  86.00   0.50    0.05    --  112.00 -94.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0588212000
_diffrn_orient_matrix_UB_12      -0.1549828000
_diffrn_orient_matrix_UB_13      0.0838459000
_diffrn_orient_matrix_UB_21      0.0166392000
_diffrn_orient_matrix_UB_22      -0.0327732000
_diffrn_orient_matrix_UB_23      -0.1377904000
_diffrn_orient_matrix_UB_31      0.1660355000
_diffrn_orient_matrix_UB_32      -0.0970027000
_diffrn_orient_matrix_UB_33      0.0271259000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2616
_reflns_number_total             2674
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.040
_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)+(0.0468P)²+0.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0859
_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. Restrained distances
 C2-C10
 1.54 with sigma of 0.02
 C2-C10 \\sim C2A-C10
 with sigma of 0.02
 C10-C17 \\sim C10-C17A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
5. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C17)=Sof(H17A)=Sof(H17B)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C18(H18)
6.b X=CH2 refined with riding coordinates:
 C17(H17A,H17B), C17A(H17C,H17D)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C2A(H2AA,H2AB,H2AC)
;
_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 0.16246(3) 0.51776(4) 0.25271(3) 0.02500(13) Uani 1 1 d . U . . .
O1 O 0.21922(11) 0.61419(12) 0.11385(10) 0.0328(2) Uani 1 1 d . U . . .
O2 O 0.04778(11) 0.59801(12) 0.33456(11) 0.0312(2) Uani 1 1 d . U . . .
C1 C 0.30177(15) 0.38915(16) 0.48958(14) 0.0265(3) Uani 1 1 d . U . . .
H1 H 0.204555 0.444342 0.519104 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5668(10) 0.4149(11) 0.1839(8) 0.0371(14) Uani 0.622(16) 1 d D U P A 1
H2A H 0.513108 0.512574 0.112630 0.056 Uiso 0.622(16) 1 calc R U P A 1
H2B H 0.644554 0.350456 0.136249 0.056 Uiso 0.622(16) 1 calc R U P A 1
H2C H 0.616673 0.444917 0.242154 0.056 Uiso 0.622(16) 1 calc R U P A 1
C3 C 0.60625(19) 0.15321(18) 0.81580(16) 0.0352(3) Uani 1 1 d . U . . .
H3 H 0.672619 0.101913 0.889725 0.042 Uiso 1 1 calc R U . . .
C4 C 0.32085(15) 0.39888(15) 0.35483(14) 0.0245(3) Uani 1 1 d . U . . .
C5 C -0.02712(16) 0.13888(17) 0.20805(17) 0.0321(3) Uani 1 1 d . U . . .
C6 C 0.41131(16) 0.30433(16) 0.59822(14) 0.0258(3) Uani 1 1 d . U . . .
C7 C 0.44901(19) 0.19070(19) 0.84808(16) 0.0384(4) Uani 1 1 d . U . . .
H7 H 0.407236 0.164120 0.944364 0.046 Uiso 1 1 calc R U . . .
C8 C 0.08770(15) 0.37158(16) 0.23440(14) 0.0258(3) Uani 1 1 d . U . . .
C9 C 0.35207(18) 0.26708(18) 0.74008(16) 0.0334(3) Uani 1 1 d . U . . .
H9 H 0.244244 0.294292 0.762992 0.040 Uiso 1 1 calc R U . . .
C10 C 0.45092(16) 0.31559(17) 0.27904(15) 0.0286(3) Uani 1 1 d D U . . .
C11 C 0.06343(17) 0.22693(18) 0.09668(16) 0.0330(3) Uani 1 1 d . U . . .
H11 H 0.085787 0.207087 0.010642 0.040 Uiso 1 1 calc R U . . .
C12 C -0.00182(16) 0.28505(18) 0.34791(15) 0.0311(3) Uani 1 1 d . U . . .
H12 H -0.023791 0.304812 0.433982 0.037 Uiso 1 1 calc R U . . .
C13 C 0.66662(17) 0.19055(18) 0.67569(16) 0.0340(3) Uani 1 1 d . U . . .
H13 H 0.774694 0.164944 0.653505 0.041 Uiso 1 1 calc R U . . .
C14 C 0.12157(16) 0.34270(18) 0.10852(15) 0.0304(3) Uani 1 1 d . U . . .
H14 H 0.183727 0.401609 0.031777 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0904(2) 0.0141(2) 0.1922(2) 0.0441(4) Uani 1 1 d . U . . .
H15A H -0.151991 0.064884 0.110950 0.066 Uiso 1 1 calc R U . . .
H15B H -0.154884 -0.032425 0.278727 0.066 Uiso 1 1 calc R U . . .
H15C H -0.005274 -0.071339 0.176732 0.066 Uiso 1 1 calc R U . . .
C16 C 0.57034(16) 0.26519(17) 0.56729(15) 0.0304(3) Uani 1 1 d . U . . .
H16 H 0.612882 0.289871 0.471314 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4617(11) 0.1690(10) 0.2899(10) 0.0444(16) Uani 0.622(16) 1 d D U P A 1
H17A H 0.385634 0.112749 0.347061 0.053 Uiso 0.622(16) 1 calc R U P A 1
H17B H 0.545621 0.118058 0.240627 0.053 Uiso 0.622(16) 1 calc R U P A 1
C18 C -0.05836(17) 0.16963(18) 0.33337(17) 0.0338(3) Uani 1 1 d . U . . .
H18 H -0.119766 0.110109 0.410452 0.041 Uiso 1 1 calc R U . . .
C2A C 0.459(2) 0.1332(14) 0.3359(14) 0.044(2) Uani 0.378(16) 1 d D U P A 2
H2AA H 0.542964 0.081983 0.281945 0.066 Uiso 0.378(16) 1 calc R U P A 2
H2AB H 0.361711 0.115620 0.325634 0.066 Uiso 0.378(16) 1 calc R U P A 2
H2AC H 0.477682 0.086011 0.436453 0.066 Uiso 0.378(16) 1 calc R U P A 2
C17A C 0.5383(17) 0.3867(19) 0.1771(14) 0.040(2) Uani 0.378(16) 1 d D U P A 2
H17C H 0.522975 0.500626 0.144308 0.048 Uiso 0.378(16) 1 calc R U P A 2
H17D H 0.619425 0.326405 0.133218 0.048 Uiso 0.378(16) 1 calc R 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 O1 1.4392(10) . ?
S1 O2 1.4412(10) . ?
S1 C4 1.7828(13) . ?
S1 C8 1.7693(14) . ?
C1 H1 0.9500 . ?
C1 C4 1.336(2) . ?
C1 C6 1.4705(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C10 1.535(7) . ?
C3 H3 0.9500 . ?
C3 C7 1.382(2) . ?
C3 C13 1.382(2) . ?
C4 C10 1.4886(19) . ?
C5 C11 1.390(2) . ?
C5 C15 1.508(2) . ?
C5 C18 1.393(2) . ?
C6 C9 1.395(2) . ?
C6 C16 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C9 1.388(2) . ?
C8 C12 1.3897(19) . ?
C8 C14 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C17 1.298(8) . ?
C10 C2A 1.541(11) . ?
C10 C17A 1.263(12) . ?
C11 H11 0.9500 . ?
C11 C14 1.382(2) . ?
C12 H12 0.9500 . ?
C12 C18 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C16 1.387(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 H18 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C17A H17C 0.9500 . ?
C17A H17D 0.9500 . ?

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
O1 S1 O2 118.36(6) . . ?
O1 S1 C4 109.01(6) . . ?
O1 S1 C8 108.10(6) . . ?
O2 S1 C4 109.22(6) . . ?
O2 S1 C8 108.03(6) . . ?
C8 S1 C4 103.03(6) . . ?
C4 C1 H1 115.7 . . ?
C4 C1 C6 128.59(13) . . ?
C6 C1 H1 115.7 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C2 H2A 109.5 . . ?
C10 C2 H2B 109.5 . . ?
C10 C2 H2C 109.5 . . ?
C7 C3 H3 120.1 . . ?
C13 C3 H3 120.1 . . ?
C13 C3 C7 119.82(14) . . ?
C1 C4 S1 115.83(10) . . ?
C1 C4 C10 129.59(12) . . ?
C10 C4 S1 114.42(9) . . ?
C11 C5 C15 120.43(14) . . ?
C11 C5 C18 118.41(14) . . ?
C18 C5 C15 121.16(14) . . ?
C9 C6 C1 117.56(12) . . ?
C9 C6 C16 118.53(13) . . ?
C16 C6 C1 123.86(12) . . ?
C3 C7 H7 119.9 . . ?
C3 C7 C9 120.12(14) . . ?
C9 C7 H7 119.9 . . ?
C12 C8 S1 119.17(11) . . ?
C14 C8 S1 119.77(11) . . ?
C14 C8 C12 121.05(13) . . ?
C6 C9 H9 119.7 . . ?
C7 C9 C6 120.69(14) . . ?
C7 C9 H9 119.7 . . ?
C4 C10 C2 116.3(4) . . ?
C4 C10 C2A 111.1(6) . . ?
C17 C10 C2 122.4(5) . . ?
C17 C10 C4 121.3(4) . . ?
C17A C10 C4 124.2(7) . . ?
C17A C10 C2A 124.6(9) . . ?
C5 C11 H11 119.3 . . ?
C14 C11 C5 121.38(14) . . ?
C14 C11 H11 119.3 . . ?
C8 C12 H12 120.6 . . ?
C18 C12 C8 118.83(13) . . ?
C18 C12 H12 120.6 . . ?
C3 C13 H13 119.8 . . ?
C3 C13 C16 120.37(14) . . ?
C16 C13 H13 119.8 . . ?
C8 C14 H14 120.5 . . ?
C11 C14 C8 118.96(13) . . ?
C11 C14 H14 120.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16 119.8 . . ?
C13 C16 C6 120.46(14) . . ?
C13 C16 H16 119.8 . . ?
C10 C17 H17A 120.0 . . ?
C10 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C5 C18 H18 119.3 . . ?
C12 C18 C5 121.37(14) . . ?
C12 C18 H18 119.3 . . ?
C10 C2A H2AA 109.5 . . ?
C10 C2A H2AB 109.5 . . ?
C10 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C10 C17A H17C 120.0 . . ?
C10 C17A H17D 120.0 . . ?
H17C C17A H17D 120.0 . . ?

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 C4 C10 C2 84.4(4) . . . . ?
S1 C4 C10 C17 -93.4(5) . . . . ?
S1 C4 C10 C2A -106.9(6) . . . . ?
S1 C4 C10 C17A 70.0(8) . . . . ?
S1 C8 C12 C18 -179.25(11) . . . . ?
S1 C8 C14 C11 179.35(10) . . . . ?
O1 S1 C4 C1 137.60(11) . . . . ?
O1 S1 C4 C10 -46.55(11) . . . . ?
O1 S1 C8 C12 -166.99(11) . . . . ?
O1 S1 C8 C14 14.28(13) . . . . ?
O2 S1 C4 C1 6.90(13) . . . . ?
O2 S1 C4 C10 -177.25(9) . . . . ?
O2 S1 C8 C12 -37.81(12) . . . . ?
O2 S1 C8 C14 143.47(11) . . . . ?
C1 C4 C10 C2 -100.4(4) . . . . ?
C1 C4 C10 C17 81.8(5) . . . . ?
C1 C4 C10 C2A 68.2(6) . . . . ?
C1 C4 C10 C17A -114.8(9) . . . . ?
C1 C6 C9 C7 -178.41(14) . . . . ?
C1 C6 C16 C13 177.48(13) . . . . ?
C3 C7 C9 C6 1.2(2) . . . . ?
C3 C13 C16 C6 0.3(2) . . . . ?
C4 S1 C8 C12 77.70(12) . . . . ?
C4 S1 C8 C14 -101.03(12) . . . . ?
C4 C1 C6 C9 -159.70(14) . . . . ?
C4 C1 C6 C16 23.0(2) . . . . ?
C5 C11 C14 C8 -0.3(2) . . . . ?
C6 C1 C4 S1 -178.50(11) . . . . ?
C6 C1 C4 C10 6.4(2) . . . . ?
C7 C3 C13 C16 -0.1(2) . . . . ?
C8 S1 C4 C1 -107.75(11) . . . . ?
C8 S1 C4 C10 68.10(11) . . . . ?
C8 C12 C18 C5 0.1(2) . . . . ?
C9 C6 C16 C13 0.2(2) . . . . ?
C11 C5 C18 C12 0.2(2) . . . . ?
C12 C8 C14 C11 0.7(2) . . . . ?
C13 C3 C7 C9 -0.6(2) . . . . ?
C14 C8 C12 C18 -0.5(2) . . . . ?
C15 C5 C11 C14 179.50(13) . . . . ?
C15 C5 C18 C12 -179.38(14) . . . . ?
C16 C6 C9 C7 -0.9(2) . . . . ?
C18 C5 C11 C14 -0.1(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 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.336
