# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_mx8880
_database_code_depnum_ccdc_archive 'CCDC 2044867'
loop_
_audit_author_name
_audit_author_address
'Ruitao Li'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 O2 S'
_chemical_formula_sum            'C21 H16 O2 S'
_chemical_formula_weight         332.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOS
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'
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                   8.7021(2)
_cell_length_b                   10.4858(2)
_cell_length_c                   18.6175(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.841(2)
_cell_angle_gamma                90
_cell_volume                     1692.76(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      30.9940
_cell_measurement_theta_min      2.2690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.050
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  16.00   0.50    3.00    --  -11.60  45.00 150.00  234
  2  ω    -82.00  55.00   0.50    3.00    --  -11.60  45.00  90.00  274
  3  ω    -56.00 -29.00   0.50    3.00    --  -11.60  45.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320453000
_diffrn_orient_matrix_UB_12      -0.0291199000
_diffrn_orient_matrix_UB_13      -0.0322658000
_diffrn_orient_matrix_UB_21      0.0443124000
_diffrn_orient_matrix_UB_22      0.0410885000
_diffrn_orient_matrix_UB_23      -0.0204126000
_diffrn_orient_matrix_UB_31      0.0608087000
_diffrn_orient_matrix_UB_32      -0.0451573000
_diffrn_orient_matrix_UB_33      0.0021185000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             4586
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.043
_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)+(0.0543P)²+0.5517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b 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 0.53250(3) 0.57037(3) 0.36745(2) 0.02422(9) Uani 1 1 d . . . . .
O1 O 0.56374(11) 0.44243(9) 0.39279(5) 0.0348(2) Uani 1 1 d . . . . .
O2 O 0.63773(10) 0.66789(9) 0.39469(5) 0.0349(2) Uani 1 1 d . . . . .
C1 C 0.33979(13) 0.61265(11) 0.37717(6) 0.0254(2) Uani 1 1 d . . . . .
C2 C 0.27042(14) 0.62369(12) 0.44060(6) 0.0295(2) Uani 1 1 d . . . . .
H2 H 0.326320 0.611181 0.484854 0.035 Uiso 1 1 calc R . . . .
C3 C 0.11347(14) 0.65427(12) 0.43669(6) 0.0312(2) Uani 1 1 d . . . . .
C4 C 0.03400(14) 0.67102(13) 0.36917(7) 0.0323(3) Uani 1 1 d . . . . .
H4 H -0.070409 0.691140 0.366516 0.039 Uiso 1 1 calc R . . . .
C5 C 0.10624(13) 0.65852(12) 0.30548(6) 0.0296(2) Uani 1 1 d . . . . .
H5 H 0.050542 0.669675 0.261063 0.036 Uiso 1 1 calc R . . . .
C6 C 0.26219(13) 0.62925(11) 0.30915(6) 0.0244(2) Uani 1 1 d . . . . .
C7 C 0.03243(17) 0.66934(16) 0.50454(8) 0.0424(3) Uani 1 1 d . . . . .
H7A H 0.088136 0.623753 0.543156 0.064 Uiso 1 1 calc GR . . . .
H7B H -0.070283 0.635762 0.496900 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.027776 0.758097 0.516801 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.36162(13) 0.60631(10) 0.24960(5) 0.0231(2) Uani 1 1 d . . . . .
C9 C 0.30243(12) 0.61269(11) 0.17268(6) 0.0238(2) Uani 1 1 d . . . . .
C10 C 0.22806(13) 0.72098(11) 0.14396(6) 0.0279(2) Uani 1 1 d . . . . .
H10 H 0.211711 0.790297 0.173535 0.033 Uiso 1 1 calc R . . . .
C11 C 0.17822(14) 0.72564(13) 0.07115(6) 0.0317(2) Uani 1 1 d . . . . .
H11 H 0.129910 0.798650 0.051985 0.038 Uiso 1 1 calc R . . . .
C12 C 0.19996(15) 0.62263(14) 0.02715(6) 0.0347(3) Uani 1 1 d . . . . .
H12 H 0.166352 0.626246 -0.021569 0.042 Uiso 1 1 calc R . . . .
C13 C 0.27171(16) 0.51397(13) 0.05545(6) 0.0348(3) Uani 1 1 d . . . . .
H13 H 0.285256 0.444129 0.025846 0.042 Uiso 1 1 calc R . . . .
C14 C 0.32367(14) 0.50887(11) 0.12806(6) 0.0292(2) Uani 1 1 d . . . . .
H14 H 0.372740 0.435910 0.146851 0.035 Uiso 1 1 calc R . . . .
C15 C 0.50809(13) 0.57467(10) 0.27181(5) 0.0228(2) Uani 1 1 d . . . . .
C16 C 0.64235(13) 0.55341(10) 0.23054(6) 0.0238(2) Uani 1 1 d . . . . .
C17 C 0.67501(14) 0.63827(11) 0.17598(6) 0.0279(2) Uani 1 1 d . . . . .
H17 H 0.611228 0.708234 0.165708 0.033 Uiso 1 1 calc R . . . .
C18 C 0.80181(14) 0.61875(13) 0.13712(6) 0.0331(3) Uani 1 1 d . . . . .
H18 H 0.823465 0.676105 0.101226 0.040 Uiso 1 1 calc R . . . .
C19 C 0.89611(14) 0.51449(14) 0.15148(7) 0.0348(3) Uani 1 1 d . . . . .
H19 H 0.980363 0.500973 0.124849 0.042 Uiso 1 1 calc R . . . .
C20 C 0.86534(16) 0.43022(13) 0.20540(8) 0.0370(3) Uani 1 1 d . . . . .
H20 H 0.929366 0.360225 0.215143 0.044 Uiso 1 1 calc R . . . .
C21 C 0.73937(15) 0.44937(12) 0.24518(7) 0.0325(3) Uani 1 1 d . . . . .
H21 H 0.719742 0.392581 0.281672 0.039 Uiso 1 1 calc R . . . .


_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 1.4403(9) . ?
S1 O2 1.4363(9) . ?
S1 C1 1.7586(12) . ?
S1 C15 1.7758(11) . ?
C1 C2 1.3759(15) . ?
C1 C6 1.3948(15) . ?
C2 C3 1.3988(17) . ?
C3 C4 1.3937(17) . ?
C3 C7 1.5061(17) . ?
C4 C5 1.3943(16) . ?
C5 C6 1.3874(15) . ?
C6 C8 1.4825(15) . ?
C8 C9 1.4820(14) . ?
C8 C15 1.3479(15) . ?
C9 C10 1.3913(15) . ?
C9 C14 1.3912(15) . ?
C10 C11 1.3887(15) . ?
C11 C12 1.3783(19) . ?
C12 C13 1.3821(18) . ?
C13 C14 1.3897(16) . ?
C15 C16 1.4685(15) . ?
C16 C17 1.3976(16) . ?
C16 C21 1.3923(16) . ?
C17 C18 1.3848(17) . ?
C18 C19 1.380(2) . ?
C19 C20 1.380(2) . ?
C20 C21 1.3883(18) . ?

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 C1 110.88(6) . . ?
O1 S1 C15 110.81(5) . . ?
O2 S1 O1 116.77(6) . . ?
O2 S1 C1 111.67(6) . . ?
O2 S1 C15 110.77(5) . . ?
C1 S1 C15 93.57(5) . . ?
C2 C1 S1 126.93(9) . . ?
C2 C1 C6 123.70(11) . . ?
C6 C1 S1 109.33(8) . . ?
C1 C2 C3 118.15(11) . . ?
C2 C3 C7 120.31(11) . . ?
C4 C3 C2 118.94(11) . . ?
C4 C3 C7 120.76(12) . . ?
C3 C4 C5 122.01(11) . . ?
C6 C5 C4 119.23(11) . . ?
C1 C6 C8 112.97(10) . . ?
C5 C6 C1 117.97(10) . . ?
C5 C6 C8 129.00(10) . . ?
C9 C8 C6 122.56(9) . . ?
C15 C8 C6 114.02(9) . . ?
C15 C8 C9 123.38(10) . . ?
C10 C9 C8 121.38(10) . . ?
C14 C9 C8 119.27(10) . . ?
C14 C9 C10 119.35(10) . . ?
C11 C10 C9 120.04(11) . . ?
C12 C11 C10 120.36(11) . . ?
C11 C12 C13 119.98(11) . . ?
C12 C13 C14 120.13(11) . . ?
C13 C14 C9 120.14(11) . . ?
C8 C15 S1 110.11(8) . . ?
C8 C15 C16 130.57(10) . . ?
C16 C15 S1 119.18(8) . . ?
C17 C16 C15 120.21(10) . . ?
C21 C16 C15 120.84(10) . . ?
C21 C16 C17 118.95(11) . . ?
C18 C17 C16 120.37(11) . . ?
C19 C18 C17 120.20(12) . . ?
C18 C19 C20 119.97(12) . . ?
C19 C20 C21 120.37(12) . . ?
C20 C21 C16 120.13(12) . . ?

_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_tx10842_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2171791'
loop_
_audit_author_name
_audit_author_address
'Ruitao Li'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Cl O2 S'
_chemical_formula_sum            'C25 H23 Cl O2 S'
_chemical_formula_weight         422.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSCl
_chemical_oxdiff_usercomment     ' '
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'
Cl Cl 0.3639 0.7018 '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                   9.2866(3)
_cell_length_b                   10.4269(3)
_cell_length_c                   11.1292(3)
_cell_angle_alpha                87.053(2)
_cell_angle_beta                 81.996(2)
_cell_angle_gamma                86.100(2)
_cell_volume                     1063.72(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10989
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      76.9320
_cell_measurement_theta_min      3.9880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (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    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12537
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.034
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_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 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 122.00   0.50    0.08    --  107.36  38.00 -30.00   54
  2  ω    103.00 174.00   0.50    0.08    --  107.36  40.00 -42.47  142
  3  ω    132.00 177.00   0.50    0.08    --  107.36  38.00 -30.00   90
  4  ω     90.00 134.00   0.50    0.08    --  107.36  93.00 179.00   88
  5  ω     35.00  60.00   0.50    0.08    --  107.36 -57.00 -30.00   50
  6  ω     39.00  68.00   0.50    0.08    --  107.36 -57.00-150.00   58
  7  ω     35.00  67.00   0.50    0.08    --  107.36 -57.00-120.00   64
  8  ω     38.00  69.00   0.50    0.08    --  107.36 -57.00  60.00   62
  9  ω     36.00  69.00   0.50    0.08    --  107.36 -57.00 120.00   66
 10  ω     -5.00  29.00   0.50    0.05    --   47.70 -19.00 150.00   68
 11  ω    -18.00  45.00   0.50    0.05    --   47.70 -38.00  90.00  126
 12  ω    -24.00  66.00   0.50    0.05    --   47.70 -93.00  67.00  180
 13  ω     47.00 102.00   0.50    0.08    --  107.36 -99.00  60.00  110
 14  ω     35.00  61.00   0.50    0.08    --  107.36 -99.00   0.00   52
 15  ω     36.00  71.00   0.50    0.08    --  107.36 -99.00  30.00   70
 16  ω     56.00  97.00   0.50    0.08    --  107.36 -99.00 -30.00   82
 17  ω     75.00 106.00   0.50    0.08    --  107.36 -99.00   0.00   62
 18  ω     59.00 106.00   0.50    0.08    --  107.36 -99.00 -90.00   94
 19  ω     78.00 103.00   0.50    0.08    --  107.36 -99.00-120.00   50
 20  ω     65.00 111.00   0.50    0.08    --  107.36-125.00-150.00   92
 21  ω     46.00 111.00   0.50    0.08    --  107.36-125.00-120.00  130
 22  ω     36.00  70.00   0.50    0.08    --  107.36 -99.00-120.00   68
 23  ω     36.00  62.00   0.50    0.08    --  107.36 -93.00  67.00   52
 24  ω     69.00 105.00   0.50    0.08    --  107.36 -93.00  67.00   72
 25  ω    -20.00  20.00   0.50    0.05    --  -47.70  19.00  90.00   80
 26  ω    -60.00 -34.00   0.50    0.08    -- -104.50  57.00  90.00   52
 27  ω    -60.00 -32.00   0.50    0.08    -- -104.50  57.00  30.00   56
 28  ω    -62.00 -36.00   0.50    0.08    -- -104.50  57.00 -30.00   52
 29  ω    -18.00  17.00   0.50    0.05    --  -47.70  19.00 -30.00   70
 30  ω   -101.00 -76.00   0.50    0.08    -- -104.50  77.00-150.00   50
 31  ω   -109.00 -84.00   0.50    0.08    -- -104.50 114.00-102.06   50
 32  ω    -75.00  25.00   0.50    0.05    --  -47.70  93.00 179.00  200
 33  ω   -105.00 -80.00   0.50    0.08    -- -104.50  93.00 179.00   50
 34  ω   -167.00 -90.00   0.50    0.08    -- -104.50 -57.00  90.00  154
 35  ω   -174.00 -87.00   0.50    0.08    -- -104.50 -71.00 152.63  174
 36  ω   -171.00 -93.00   0.50    0.08    -- -104.50 -57.00 120.00  156
 37  ω   -172.00 -87.00   0.50    0.08    -- -104.50 -93.00  67.00  170
 38  ω   -118.00 -91.00   0.50    0.05    --  -47.70-125.00-120.00   54
 39  ω   -101.00 -76.00   0.50    0.05    --  -47.70-125.00-150.00   50
 40  ω   -117.00 -80.00   0.50    0.05    --  -47.70-125.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0701964000
_diffrn_orient_matrix_UB_12      0.1163594000
_diffrn_orient_matrix_UB_13      0.0712626000
_diffrn_orient_matrix_UB_21      -0.0814573000
_diffrn_orient_matrix_UB_22      0.0450794000
_diffrn_orient_matrix_UB_23      -0.1076044000
_diffrn_orient_matrix_UB_31      -0.1288716000
_diffrn_orient_matrix_UB_32      -0.0799957000
_diffrn_orient_matrix_UB_33      0.0540251000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4146
_reflns_number_total             4296
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.077
_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)+(0.0558P)²+0.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C20(H20), C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C)
;
_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
Cl1 Cl 0.76432(5) 0.01748(4) -0.08459(4) 0.04526(13) Uani 1 1 d . . . . .
S1 S 0.77735(3) 0.64228(3) 0.11923(3) 0.02298(10) Uani 1 1 d . . . . .
O1 O 0.91083(10) 0.60976(10) 0.16870(10) 0.0334(2) Uani 1 1 d . . . . .
O2 O 0.78860(11) 0.67709(10) -0.00829(8) 0.0305(2) Uani 1 1 d . . . . .
C1 C 0.67764(14) 0.39598(12) 0.10064(11) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.56238(15) 0.32950(13) 0.07087(12) 0.0276(3) Uani 1 1 d . . . . .
H2 H 0.465181 0.364547 0.089665 0.033 Uiso 1 1 calc R U . . .
C3 C 0.58821(16) 0.21326(14) 0.01436(12) 0.0305(3) Uani 1 1 d . . . . .
H3 H 0.509496 0.168388 -0.005269 0.037 Uiso 1 1 calc R U . . .
C4 C 0.73072(16) 0.16328(13) -0.01319(12) 0.0311(3) Uani 1 1 d . . . . .
C5 C 0.84677(16) 0.22713(14) 0.01432(13) 0.0314(3) Uani 1 1 d . . . . .
H5 H 0.943662 0.191626 -0.005238 0.038 Uiso 1 1 calc R U . . .
C6 C 0.82044(15) 0.34358(13) 0.07078(13) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.899870 0.388209 0.089371 0.034 Uiso 1 1 calc R U . . .
C7 C 0.64930(13) 0.52096(12) 0.15835(12) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.53419(14) 0.56906(13) 0.23386(11) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.40735(14) 0.49673(12) 0.28855(12) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.42031(14) 0.40436(13) 0.38212(13) 0.0286(3) Uani 1 1 d . . . . .
H10 H 0.510323 0.389559 0.413469 0.034 Uiso 1 1 calc R U . . .
C11 C 0.30250(15) 0.33388(13) 0.42976(13) 0.0290(3) Uani 1 1 d . . . . .
H11 H 0.312964 0.272189 0.494294 0.035 Uiso 1 1 calc R U . . .
C12 C 0.16914(14) 0.35143(12) 0.38517(11) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.15707(15) 0.44631(14) 0.29363(13) 0.0300(3) Uani 1 1 d . . . . .
H13 H 0.066995 0.461593 0.262449 0.036 Uiso 1 1 calc R U . . .
C14 C 0.27319(15) 0.51891(14) 0.24696(13) 0.0311(3) Uani 1 1 d . . . . .
H14 H 0.260959 0.584391 0.186009 0.037 Uiso 1 1 calc R U . . .
C15 C 0.04231(15) 0.26581(13) 0.42821(13) 0.0275(3) Uani 1 1 d . . . . .
C16 C 0.05759(19) 0.15369(16) 0.34220(19) 0.0486(4) Uani 1 1 d . . . . .
H16A H 0.052023 0.187440 0.259041 0.073 Uiso 1 1 calc R U . . .
H16B H -0.021221 0.096028 0.367148 0.073 Uiso 1 1 calc R U . . .
H16C H 0.151729 0.106051 0.345517 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0451(2) 0.2142(2) 0.55876(17) 0.0515(5) Uani 1 1 d . . . . .
H17A H 0.134037 0.159040 0.563466 0.077 Uiso 1 1 calc R U . . .
H17B H -0.040242 0.164161 0.584515 0.077 Uiso 1 1 calc R U . . .
H17C H 0.043282 0.286372 0.612138 0.077 Uiso 1 1 calc R U . . .
C18 C -0.10569(15) 0.33897(15) 0.42131(15) 0.0349(3) Uani 1 1 d . . . . .
H18A H -0.114495 0.414109 0.471823 0.052 Uiso 1 1 calc R U . . .
H18B H -0.184089 0.282182 0.450774 0.052 Uiso 1 1 calc R U . . .
H18C H -0.112950 0.367310 0.336912 0.052 Uiso 1 1 calc R U . . .
C19 C 0.54222(14) 0.70584(13) 0.26053(11) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.43969(15) 0.78362(14) 0.33092(13) 0.0300(3) Uani 1 1 d . . . . .
H20 H 0.350460 0.751009 0.368189 0.036 Uiso 1 1 calc R U . . .
C21 C 0.47024(17) 0.91020(14) 0.34577(13) 0.0329(3) Uani 1 1 d . . . . .
H21 H 0.399682 0.963686 0.393127 0.039 Uiso 1 1 calc R U . . .
C22 C 0.60056(17) 0.96161(13) 0.29374(12) 0.0296(3) Uani 1 1 d . . . . .
C23 C 0.70231(15) 0.88362(13) 0.22149(12) 0.0273(3) Uani 1 1 d . . . . .
H23 H 0.791654 0.915680 0.183793 0.033 Uiso 1 1 calc R U . . .
C24 C 0.66977(14) 0.75902(13) 0.20631(11) 0.0242(3) Uani 1 1 d . . . . .
C25 C 0.6316(2) 1.09751(15) 0.31587(15) 0.0410(4) Uani 1 1 d . . . . .
H25A H 0.542829 1.153508 0.313610 0.061 Uiso 1 1 calc R U . . .
H25B H 0.708048 1.127046 0.252767 0.061 Uiso 1 1 calc R U . . .
H25C H 0.664258 1.100510 0.395665 0.061 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
Cl1 C4 1.7409(14) . ?
S1 O1 1.4381(10) . ?
S1 O2 1.4380(10) . ?
S1 C7 1.7910(13) . ?
S1 C24 1.7622(13) . ?
C1 C2 1.3997(19) . ?
C1 C6 1.4018(18) . ?
C1 C7 1.4739(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3493(18) . ?
C8 C9 1.4835(17) . ?
C8 C19 1.4805(18) . ?
C9 C10 1.3937(18) . ?
C9 C14 1.3894(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3877(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3945(18) . ?
C12 C13 1.3936(18) . ?
C12 C15 1.5348(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.535(2) . ?
C15 C17 1.526(2) . ?
C15 C18 1.535(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3894(19) . ?
C19 C24 1.3894(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(2) . ?
C22 C23 1.397(2) . ?
C22 C25 1.504(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3776(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 C7 111.50(6) . . ?
O1 S1 C24 110.41(6) . . ?
O2 S1 O1 117.31(6) . . ?
O2 S1 C7 110.40(6) . . ?
O2 S1 C24 111.12(6) . . ?
C24 S1 C7 93.62(6) . . ?
C2 C1 C6 118.75(12) . . ?
C2 C1 C7 120.45(12) . . ?
C6 C1 C7 120.76(12) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.86(13) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.07(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 Cl1 119.41(11) . . ?
C5 C4 Cl1 119.20(11) . . ?
C5 C4 C3 121.39(13) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.36(13) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.57(13) . . ?
C5 C6 H6 119.7 . . ?
C1 C7 S1 118.84(9) . . ?
C8 C7 S1 109.50(10) . . ?
C8 C7 C1 131.48(12) . . ?
C7 C8 C9 125.48(12) . . ?
C7 C8 C19 114.16(11) . . ?
C19 C8 C9 120.36(11) . . ?
C10 C9 C8 120.79(12) . . ?
C14 C9 C8 120.70(11) . . ?
C14 C9 C10 118.51(12) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.39(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.58(12) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C15 122.32(11) . . ?
C13 C12 C11 117.23(12) . . ?
C13 C12 C15 120.35(12) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.64(12) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.56(12) . . ?
C13 C14 H14 119.7 . . ?
C12 C15 C16 106.89(11) . . ?
C12 C15 C18 111.57(11) . . ?
C17 C15 C12 111.82(12) . . ?
C17 C15 C16 109.99(14) . . ?
C17 C15 C18 108.02(13) . . ?
C18 C15 C16 108.50(12) . . ?
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 . . ?
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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C8 128.07(12) . . ?
C24 C19 C8 113.64(11) . . ?
C24 C19 C20 118.29(12) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.72(13) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.53(13) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 118.52(13) . . ?
C21 C22 C25 120.83(13) . . ?
C23 C22 C25 120.65(14) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.30(13) . . ?
C24 C23 H23 120.9 . . ?
C19 C24 S1 109.05(10) . . ?
C23 C24 S1 127.34(10) . . ?
C23 C24 C19 123.61(12) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Cl1 C4 C5 C6 179.75(11) . . . . ?
S1 C7 C8 C9 -178.37(10) . . . . ?
S1 C7 C8 C19 1.61(14) . . . . ?
O1 S1 C7 C1 -71.19(11) . . . . ?
O1 S1 C7 C8 113.02(10) . . . . ?
O1 S1 C24 C19 -115.17(10) . . . . ?
O1 S1 C24 C23 64.53(13) . . . . ?
O2 S1 C7 C1 61.08(11) . . . . ?
O2 S1 C7 C8 -114.71(10) . . . . ?
O2 S1 C24 C19 112.88(10) . . . . ?
O2 S1 C24 C23 -67.42(13) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C7 C8 C9 6.6(2) . . . . ?
C1 C7 C8 C19 -173.47(12) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C1 C7 S1 -144.27(11) . . . . ?
C2 C1 C7 C8 30.4(2) . . . . ?
C2 C3 C4 Cl1 -179.83(10) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C6 C1 C7 S1 33.54(16) . . . . ?
C6 C1 C7 C8 -151.76(14) . . . . ?
C7 S1 C24 C19 -0.63(10) . . . . ?
C7 S1 C24 C23 179.07(12) . . . . ?
C7 C1 C2 C3 178.66(12) . . . . ?
C7 C1 C6 C5 -178.73(12) . . . . ?
C7 C8 C9 C10 73.35(18) . . . . ?
C7 C8 C9 C14 -106.15(16) . . . . ?
C7 C8 C19 C20 177.62(13) . . . . ?
C7 C8 C19 C24 -2.20(17) . . . . ?
C8 C9 C10 C11 -177.66(12) . . . . ?
C8 C9 C14 C13 176.45(13) . . . . ?
C8 C19 C20 C21 179.06(13) . . . . ?
C8 C19 C24 S1 1.62(14) . . . . ?
C8 C19 C24 C23 -178.09(12) . . . . ?
C9 C8 C19 C20 -2.4(2) . . . . ?
C9 C8 C19 C24 177.78(11) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C10 C9 C14 C13 -3.1(2) . . . . ?
C10 C11 C12 C13 -2.4(2) . . . . ?
C10 C11 C12 C15 174.07(13) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C11 C12 C15 C16 -90.96(16) . . . . ?
C11 C12 C15 C17 29.47(19) . . . . ?
C11 C12 C15 C18 150.58(13) . . . . ?
C12 C13 C14 C9 1.6(2) . . . . ?
C13 C12 C15 C16 85.37(16) . . . . ?
C13 C12 C15 C17 -154.21(15) . . . . ?
C13 C12 C15 C18 -33.09(17) . . . . ?
C14 C9 C10 C11 1.8(2) . . . . ?
C15 C12 C13 C14 -175.37(13) . . . . ?
C19 C8 C9 C10 -106.62(15) . . . . ?
C19 C8 C9 C14 73.88(17) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C19 C24 S1 -178.21(10) . . . . ?
C20 C19 C24 C23 2.1(2) . . . . ?
C20 C21 C22 C23 1.7(2) . . . . ?
C20 C21 C22 C25 -177.70(14) . . . . ?
C21 C22 C23 C24 -0.79(19) . . . . ?
C22 C23 C24 S1 179.26(10) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C24 S1 C7 C1 175.20(10) . . . . ?
C24 S1 C7 C8 -0.59(10) . . . . ?
C24 C19 C20 C21 -1.1(2) . . . . ?
C25 C22 C23 C24 178.60(13) . . . . ?

_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_200907e
_database_code_depnum_ccdc_archive 'CCDC 2044891'
loop_
_audit_author_name
_audit_author_address
'Ruitao Li'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 O2 S'
_chemical_formula_weight         270.33

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2022(8)
_cell_length_b                   10.5431(9)
_cell_length_c                   18.8492(16)
_cell_angle_alpha                75.696(2)
_cell_angle_beta                 88.800(3)
_cell_angle_gamma                67.5160(10)
_cell_volume                     1454.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2401
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      26.096

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9086
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7332
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5047
_reflns_number_gt                3370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5047
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5699(3) -0.1158(2) 0.43276(10) 0.0653(6) Uani 1 1 d . . .
O2 O 0.3364(3) -0.2013(2) 0.41259(11) 0.0748(7) Uani 1 1 d . . .
O3 O 0.4761(3) 0.5439(2) 0.10756(10) 0.0673(6) Uani 1 1 d . . .
O4 O 0.7502(3) 0.5499(2) 0.15811(11) 0.0686(6) Uani 1 1 d . . .
S1 S 0.41355(11) -0.09532(8) 0.38930(4) 0.0537(2) Uani 1 1 d . . .
S2 S 0.64051(10) 0.47031(7) 0.15532(4) 0.0506(2) Uani 1 1 d . . .
C1 C 0.4532(4) -0.0727(3) 0.29432(14) 0.0463(7) Uani 1 1 d . . .
C2 C 0.3440(3) 0.0587(3) 0.25445(13) 0.0416(6) Uani 1 1 d . . .
C3 C 0.2263(3) 0.1495(3) 0.29993(13) 0.0430(6) Uani 1 1 d . . .
C4 C 0.2495(4) 0.0793(3) 0.37545(14) 0.0485(7) Uani 1 1 d . . .
C5 C 0.1536(4) 0.1427(4) 0.42774(16) 0.0624(9) Uani 1 1 d . . .
H5 H 0.1724 0.0928 0.4770 0.075 Uiso 1 1 calc R . .
C6 C 0.0272(4) 0.2835(4) 0.40538(19) 0.0672(9) Uani 1 1 d . . .
C7 C 0.0037(4) 0.3535(3) 0.33053(19) 0.0650(9) Uani 1 1 d . . .
H7 H -0.0789 0.4466 0.3152 0.078 Uiso 1 1 calc R . .
C8 C 0.1002(4) 0.2884(3) 0.27769(16) 0.0538(7) Uani 1 1 d . . .
H8 H 0.0801 0.3375 0.2283 0.065 Uiso 1 1 calc R . .
C9 C 0.3380(3) 0.1092(3) 0.17233(13) 0.0431(6) Uani 1 1 d . . .
C10 C 0.3512(4) 0.2397(3) 0.13865(15) 0.0520(7) Uani 1 1 d . . .
H10 H 0.3586 0.2979 0.1673 0.062 Uiso 1 1 calc R . .
C11 C 0.3533(4) 0.2819(3) 0.06234(16) 0.0637(9) Uani 1 1 d . . .
H11 H 0.3648 0.3671 0.0406 0.076 Uiso 1 1 calc R . .
C12 C 0.3385(4) 0.1981(4) 0.01893(17) 0.0716(10) Uani 1 1 d . . .
H12 H 0.3396 0.2270 -0.0318 0.086 Uiso 1 1 calc R . .
C13 C 0.3220(4) 0.0708(4) 0.05118(16) 0.0665(9) Uani 1 1 d . . .
H13 H 0.3107 0.0151 0.0218 0.080 Uiso 1 1 calc R . .
C14 C 0.3223(4) 0.0251(3) 0.12758(14) 0.0532(7) Uani 1 1 d . . .
H14 H 0.3121 -0.0609 0.1487 0.064 Uiso 1 1 calc R . .
C15 C 0.6005(4) -0.1931(3) 0.27362(17) 0.0672(9) Uani 1 1 d . . .
H15A H 0.6236 -0.1623 0.2235 0.101 Uiso 1 1 calc R . .
H15B H 0.5660 -0.2721 0.2790 0.101 Uiso 1 1 calc R . .
H15C H 0.7055 -0.2215 0.3052 0.101 Uiso 1 1 calc R . .
C16 C -0.0804(5) 0.3568(5) 0.4622(2) 0.1017(14) Uani 1 1 d . . .
H16A H -0.1436 0.4562 0.4395 0.153 Uiso 1 1 calc R . .
H16B H -0.0017 0.3455 0.5024 0.153 Uiso 1 1 calc R . .
H16C H -0.1632 0.3145 0.4802 0.153 Uiso 1 1 calc R . .
C17 C 0.7690(4) 0.3038(3) 0.13609(14) 0.0487(7) Uani 1 1 d . . .
C18 C 0.7803(3) 0.1938(3) 0.19388(14) 0.0423(6) Uani 1 1 d . . .
C19 C 0.6861(3) 0.2400(2) 0.25815(13) 0.0384(6) Uani 1 1 d . . .
C20 C 0.6023(3) 0.3885(2) 0.24535(13) 0.0405(6) Uani 1 1 d . . .
C21 C 0.5037(3) 0.4549(3) 0.29560(14) 0.0457(7) Uani 1 1 d . . .
H21 H 0.4500 0.5536 0.2844 0.055 Uiso 1 1 calc R . .
C22 C 0.4849(3) 0.3719(3) 0.36418(14) 0.0444(6) Uani 1 1 d . . .
C23 C 0.5682(4) 0.2234(3) 0.37767(14) 0.0463(7) Uani 1 1 d . . .
H23 H 0.5575 0.1672 0.4226 0.056 Uiso 1 1 calc R . .
C24 C 0.6665(3) 0.1569(3) 0.32619(13) 0.0426(6) Uani 1 1 d . . .
H24 H 0.7188 0.0582 0.3368 0.051 Uiso 1 1 calc R . .
C25 C 0.8762(3) 0.0396(3) 0.19603(14) 0.0443(6) Uani 1 1 d . . .
C26 C 0.8535(4) -0.0138(3) 0.13741(16) 0.0638(9) Uani 1 1 d . . .
H26 H 0.7756 0.0470 0.0970 0.077 Uiso 1 1 calc R . .
C27 C 0.9450(5) -0.1558(4) 0.1385(2) 0.0815(11) Uani 1 1 d . . .
H27 H 0.9299 -0.1888 0.0987 0.098 Uiso 1 1 calc R . .
C28 C 1.0596(4) -0.2487(3) 0.1995(2) 0.0767(10) Uani 1 1 d . . .
H28 H 1.1197 -0.3441 0.2007 0.092 Uiso 1 1 calc R . .
C29 C 1.0834(4) -0.1985(3) 0.25809(17) 0.0611(8) Uani 1 1 d . . .
H29 H 1.1604 -0.2604 0.2985 0.073 Uiso 1 1 calc R . .
C30 C 0.9931(3) -0.0559(3) 0.25700(15) 0.0480(7) Uani 1 1 d . . .
H30 H 1.0099 -0.0235 0.2968 0.058 Uiso 1 1 calc R . .
C31 C 0.8455(4) 0.3100(3) 0.06168(15) 0.0711(10) Uani 1 1 d . . .
H31A H 0.9341 0.2184 0.0619 0.107 Uiso 1 1 calc R . .
H31B H 0.8978 0.3792 0.0520 0.107 Uiso 1 1 calc R . .
H31C H 0.7527 0.3362 0.0241 0.107 Uiso 1 1 calc R . .
C32 C 0.3767(4) 0.4404(3) 0.42111(15) 0.0634(9) Uani 1 1 d . . .
H32A H 0.4013 0.5214 0.4233 0.095 Uiso 1 1 calc R . .
H32B H 0.4076 0.3729 0.4683 0.095 Uiso 1 1 calc R . .
H32C H 0.2529 0.4702 0.4076 0.095 Uiso 1 1 calc R . .


_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
O1 S1 1.452(2) . ?
O2 S1 1.459(2) . ?
O3 S2 1.4614(19) . ?
O4 S2 1.455(2) . ?
S1 C4 1.775(3) . ?
S1 C1 1.786(3) . ?
S2 C20 1.784(2) . ?
S2 C17 1.790(3) . ?
C1 C2 1.360(3) . ?
C1 C15 1.509(4) . ?
C2 C3 1.499(3) . ?
C2 C9 1.503(3) . ?
C3 C8 1.395(4) . ?
C3 C4 1.412(3) . ?
C4 C5 1.389(4) . ?
C5 C6 1.410(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(4) . ?
C6 C16 1.540(4) . ?
C7 C8 1.407(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.406(4) . ?
C9 C10 1.409(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.356(3) . ?
C17 C31 1.521(4) . ?
C18 C25 1.501(3) . ?
C18 C19 1.506(3) . ?
C19 C20 1.406(3) . ?
C19 C24 1.408(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.413(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.405(3) . ?
C22 C32 1.521(4) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.403(4) . ?
C25 C30 1.411(3) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 S1 O2 116.83(12) . . ?
O1 S1 C4 112.04(12) . . ?
O2 S1 C4 110.97(14) . . ?
O1 S1 C1 110.53(13) . . ?
O2 S1 C1 110.40(12) . . ?
C4 S1 C1 93.71(12) . . ?
O4 S2 O3 117.13(12) . . ?
O4 S2 C20 111.26(12) . . ?
O3 S2 C20 111.32(12) . . ?
O4 S2 C17 110.54(13) . . ?
O3 S2 C17 110.75(12) . . ?
C20 S2 C17 93.35(12) . . ?
C2 C1 C15 132.3(2) . . ?
C2 C1 S1 110.41(19) . . ?
C15 C1 S1 117.2(2) . . ?
C1 C2 C3 113.7(2) . . ?
C1 C2 C9 123.8(2) . . ?
C3 C2 C9 122.4(2) . . ?
C8 C3 C4 117.8(2) . . ?
C8 C3 C2 129.2(2) . . ?
C4 C3 C2 113.0(2) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 S1 127.9(2) . . ?
C3 C4 S1 109.1(2) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 118.0(3) . . ?
C7 C6 C16 121.6(3) . . ?
C5 C6 C16 120.5(3) . . ?
C6 C7 C8 122.5(3) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C7 119.5(3) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C14 C9 C10 118.7(2) . . ?
C14 C9 C2 120.2(2) . . ?
C10 C9 C2 121.1(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C31 132.3(2) . . ?
C18 C17 S2 110.9(2) . . ?
C31 C17 S2 116.8(2) . . ?
C17 C18 C25 124.9(2) . . ?
C17 C18 C19 113.4(2) . . ?
C25 C18 C19 121.7(2) . . ?
C20 C19 C24 117.3(2) . . ?
C20 C19 C18 113.3(2) . . ?
C24 C19 C18 129.4(2) . . ?
C21 C20 C19 123.5(2) . . ?
C21 C20 S2 127.40(19) . . ?
C19 C20 S2 109.10(18) . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C32 121.1(2) . . ?
C21 C22 C32 121.3(2) . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C18 121.2(2) . . ?
C30 C25 C18 120.9(2) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C1 C2 -116.9(2) . . . . ?
O2 S1 C1 C2 112.3(2) . . . . ?
C4 S1 C1 C2 -1.7(2) . . . . ?
O1 S1 C1 C15 60.2(2) . . . . ?
O2 S1 C1 C15 -70.6(2) . . . . ?
C4 S1 C1 C15 175.4(2) . . . . ?
C15 C1 C2 C3 -174.6(3) . . . . ?
S1 C1 C2 C3 1.9(3) . . . . ?
C15 C1 C2 C9 6.3(5) . . . . ?
S1 C1 C2 C9 -177.2(2) . . . . ?
C1 C2 C3 C8 179.7(3) . . . . ?
C9 C2 C3 C8 -1.2(4) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C9 C2 C3 C4 177.8(2) . . . . ?
C8 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C5 -179.6(2) . . . . ?
C8 C3 C4 S1 179.1(2) . . . . ?
C2 C3 C4 S1 0.0(3) . . . . ?
O1 S1 C4 C5 -65.6(3) . . . . ?
O2 S1 C4 C5 66.9(3) . . . . ?
C1 S1 C4 C5 -179.6(3) . . . . ?
O1 S1 C4 C3 114.8(2) . . . . ?
O2 S1 C4 C3 -112.6(2) . . . . ?
C1 S1 C4 C3 0.9(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
S1 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C5 C6 C16 -179.7(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C16 C6 C7 C8 -179.8(3) . . . . ?
C4 C3 C8 C7 0.9(4) . . . . ?
C2 C3 C8 C7 179.9(3) . . . . ?
C6 C7 C8 C3 -0.9(4) . . . . ?
C1 C2 C9 C14 49.8(4) . . . . ?
C3 C2 C9 C14 -129.2(3) . . . . ?
C1 C2 C9 C10 -129.0(3) . . . . ?
C3 C2 C9 C10 52.0(4) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C2 C9 C10 C11 177.1(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C2 C9 C14 C13 -178.1(3) . . . . ?
O4 S2 C17 C18 114.8(2) . . . . ?
O3 S2 C17 C18 -113.7(2) . . . . ?
C20 S2 C17 C18 0.6(2) . . . . ?
O4 S2 C17 C31 -64.3(2) . . . . ?
O3 S2 C17 C31 67.2(3) . . . . ?
C20 S2 C17 C31 -178.5(2) . . . . ?
C31 C17 C18 C25 -1.9(5) . . . . ?
S2 C17 C18 C25 179.2(2) . . . . ?
C31 C17 C18 C19 178.0(3) . . . . ?
S2 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C25 C18 C19 C20 -179.3(2) . . . . ?
C17 C18 C19 C24 178.6(3) . . . . ?
C25 C18 C19 C24 -1.5(4) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
C18 C19 C20 C21 178.0(2) . . . . ?
C24 C19 C20 S2 -178.41(18) . . . . ?
C18 C19 C20 S2 -0.4(3) . . . . ?
O4 S2 C20 C21 68.0(3) . . . . ?
O3 S2 C20 C21 -64.6(3) . . . . ?
C17 S2 C20 C21 -178.4(2) . . . . ?
O4 S2 C20 C19 -113.67(19) . . . . ?
O3 S2 C20 C19 113.71(19) . . . . ?
C17 S2 C20 C19 -0.1(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
S2 C20 C21 C22 178.6(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C20 C21 C22 C32 -179.7(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C32 C22 C23 C24 179.1(3) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
C18 C19 C24 C23 -178.2(2) . . . . ?
C17 C18 C25 C26 -47.0(4) . . . . ?
C19 C18 C25 C26 133.1(3) . . . . ?
C17 C18 C25 C30 132.5(3) . . . . ?
C19 C18 C25 C30 -47.3(4) . . . . ?
C30 C25 C26 C27 -1.0(5) . . . . ?
C18 C25 C26 C27 178.6(3) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C18 C25 C30 C29 -179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
