# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_u070
_database_code_depnum_ccdc_archive 'CCDC 2091948'
loop_
_audit_author_name
_audit_author_address
'Birgit Hischa'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 O2 S'
_chemical_formula_sum            'C17 H14 O2 S'
_chemical_formula_weight         282.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H14 O2 S'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6106(3)
_cell_length_b                   16.0508(3)
_cell_length_c                   7.5624(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.790(2)
_cell_angle_gamma                90
_cell_volume                     1362.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      3.9090
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -8 -3 0.0724
-2 6 4 0.0618
2 8 -3 0.0635
-1 -10 1 0.0760
4 -7 -3 0.0711
-5 5 3 0.0528
6 6 -2 0.0564
-5 -7 2 0.0526
7 4 0 0.0656
5 -7 -1 0.0693
7 -2 -1 0.0669
-7 -1 0 0.0609
-6 -6 0 0.0565
-6 7 1 0.0694
-5 6 -2 0.0686
-4 -4 -3 0.0626
5 -3 2 0.0533
5 2 3 0.0580
-1 10 1 0.0683
-1 -4 5 0.0448
1 2 -5 0.0709
1 7 -4 0.0643
5 6 -3 0.0482
4 -4 -4 0.0638

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.1153 -7.9191 -3.1938 0.0829 0.3730 0.9241
-1.7272 5.7164 4.1067 -0.1403 -0.6104 -0.7796
1.9964 8.4315 -2.8187 0.1896 0.7807 -0.5955
-0.9333 -10.3129 0.5008 -0.1002 -0.3968 0.9124
4.2423 -6.6916 -3.1773 -0.3030 0.5454 0.7815
-5.0526 5.3236 3.3944 0.3617 -0.6544 -0.6640
5.9838 5.6851 -2.2538 -0.4319 0.7970 -0.4222
-5.2018 -7.3543 1.6040 0.3761 -0.6973 0.6102
6.7251 3.8474 0.1049 -0.8183 0.3911 -0.4213
5.3330 -7.2466 -1.4816 -0.6406 0.2992 0.7072
7.4036 -1.6381 -0.7771 -0.8961 0.4243 0.1302
-7.4085 -0.6504 0.4297 0.8985 -0.4270 0.1013
-5.8081 -5.8357 -0.4724 0.7087 -0.3404 0.6179
-5.6217 6.8499 1.4419 0.6759 -0.3163 -0.6657
-5.0439 5.7542 -1.5210 0.9119 0.1731 -0.3720
-4.4493 -3.6745 -2.7078 0.8155 0.1495 0.5591
5.4026 -2.8312 2.1494 -0.9810 -0.1842 0.0606
4.8218 2.3732 2.6834 -0.8818 -0.1626 -0.4427
-1.0729 10.1319 1.0672 0.1827 0.0401 -0.9824
-1.0578 -3.6356 4.5738 -0.4283 -0.9031 0.0324
1.0537 1.6213 -4.8172 0.4235 0.8903 0.1671
0.9521 6.9697 -3.6343 0.3913 0.8299 -0.3977
4.8667 5.8567 -3.2558 -0.1739 0.9168 -0.3596
4.1459 -4.1837 -4.1657 -0.1409 0.7710 0.6211

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15601
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.823
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  64.00   0.50    0.30    --   34.00  74.00 -97.14   50
  2  ω     40.00  65.00   0.50    0.30    --   34.00  73.00-111.59   50
  3  ω     57.00  82.00   0.50    0.30    --   50.00  70.00-109.44   50
  4  ω     58.00  83.00   0.50    0.30    --   50.00  68.00-121.14   50
  5  ω     53.00  78.00   0.50    0.30    --   46.00  70.00-157.79   50
  6  ω     40.00  65.00   0.50    0.30    --   34.00  73.00-169.22   50
  7  ω     38.00  63.00   0.50    0.30    --   30.00  69.00-133.63   50
  8  ω      7.00  33.00   0.50    0.30    --   14.00  93.00-154.07   52
  9  ω     29.00  71.00   0.50    0.30    --   62.57 -95.00 -90.00   84
 10  ω     32.00 102.00   0.50    0.30    --   75.21-125.00 -90.00  140
 11  ω     43.00  93.00   0.50    0.30    --   75.21-125.00  30.00  100
 12  ω     22.00  89.00   0.50    0.30    --   62.57-125.00  30.00  134
 13  ω     50.00  84.00   0.50    0.30    --   75.21 -95.00  90.00   68
 14  ω     26.00  59.00   0.50    0.30    --   62.57 -95.00 150.00   66
 15  ω     40.00  80.00   0.50    0.30    --   75.21 -95.00 150.00   80
 16  ω     30.00  67.00   0.50    0.30    --   62.57 -95.00  90.00   74
 17  ω    -86.00 -53.00   0.50    0.30    --  -64.16 -24.00 -23.00   66
 18  ω   -115.00 -80.00   0.50    0.30    --  -70.24 -24.00 -23.00   70
 19  ω   -101.00 -76.00   0.50    0.30    --  -70.00 -72.00 -55.57   50
 20  ω   -105.00 -80.00   0.50    0.30    --  -75.50 -79.00-156.93   50
 21  ω    -99.00 -69.00   0.50    0.30    --  -62.00 -71.00-174.80   60
 22  ω   -106.00 -80.00   0.50    0.30    --  -75.50 -83.00 -91.22   52
 23  ω    -67.00 -38.00   0.50    0.30    --  -34.00 -75.00  13.13   58
 24  ω    -97.00 -60.00   0.50    0.30    --  -70.24 125.00 -90.00   74
 25  ω    -54.00 -26.00   0.50    0.30    --  -70.24 125.00 -90.00   56
 26  ω     77.00 105.00   0.50    0.30    --   62.57  15.00-150.00   56
 27  ω     60.00  88.00   0.50    0.30    --   54.00  72.00 -69.88   56
 28  ω     75.00 103.00   0.50    0.30    --   70.00  75.00 -68.78   56
 29  ω     63.00  88.00   0.50    0.30    --   54.00  61.00 -83.63   50
 30  ω     68.00  93.00   0.50    0.30    --   62.00  72.00 -97.67   50
 31  ω     76.00 101.00   0.50    0.30    --   70.00  73.00-133.02   50
 32  ω     61.00  86.00   0.50    0.30    --   54.00  71.00-151.65   50
 33  ω     87.00 124.00   0.50    0.30    --   76.92  25.00 -66.72   74
 34  ω     74.00 124.00   0.50    0.30    --   76.92  25.00 -13.29  100
 35  ω     66.00  93.00   0.50    0.30    --   75.21  24.00 140.00   54
 36  ω     90.00 117.00   0.50    0.30    --   72.44  24.00 140.00   54
 37  ω     85.00 110.00   0.50    0.30    --   62.57  24.00 140.00   50
 38  ω     51.00  80.00   0.50    0.30    --   62.57  24.00 140.00   58
 39  ω     75.00 102.00   0.50    0.30    --   62.57  15.00  90.00   54
 40  ω     56.00 118.00   0.50    0.30    --   75.21  15.00  90.00  124
 41  ω     44.00 117.00   0.50    0.30    --   75.21  15.00 -90.00  146
 42  ω     33.00  72.00   0.50    0.30    --   62.57  15.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1291162000
_diffrn_orient_matrix_UB_12      0.0160238000
_diffrn_orient_matrix_UB_13      -0.1107666000
_diffrn_orient_matrix_UB_21      0.0457080000
_diffrn_orient_matrix_UB_22      0.0262811000
_diffrn_orient_matrix_UB_23      -0.1659814000
_diffrn_orient_matrix_UB_31      -0.0095977000
_diffrn_orient_matrix_UB_32      -0.0908764000
_diffrn_orient_matrix_UB_33      -0.0673764000
_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                2453
_reflns_number_total             2655
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.055
_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     182
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0461
_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)+(0.0641P)²+1.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1274
_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 Ternary CH refined with riding coordinates:
 C11(H11), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C7(H7), C9(H9), C8(H8), C15(H15), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.70371(5) 0.58851(3) 0.30778(7) 0.03246(18) Uani 1 1 d . . . . .
O1 O 0.51933(13) 0.58738(8) 0.8437(2) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.48951(13) 0.70680(8) 0.6831(2) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.70498(17) 0.53430(12) 0.7203(3) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.64532(18) 0.61473(12) 0.6513(3) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.83985(18) 0.67111(12) 0.5891(3) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.54401(17) 0.64240(12) 0.7259(3) 0.0249(4) Uani 1 1 d . . . . .
C5 C 0.66142(18) 0.45969(12) 0.6356(3) 0.0264(4) Uani 1 1 d . . . . .
H5 H 0.597063 0.460485 0.528822 0.032 Uiso 1 1 calc R U . . .
C6 C 0.71113(19) 0.38386(13) 0.7056(3) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.680547 0.333167 0.647297 0.035 Uiso 1 1 calc R U . . .
C11 C 0.71684(18) 0.68845(12) 0.6013(3) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.696747 0.746191 0.633114 0.033 Uiso 1 1 calc R U . . .
C13 C 0.94535(19) 0.70328(12) 0.7045(3) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.942963 0.740936 0.800450 0.035 Uiso 1 1 calc R U . . .
C7 C 0.80573(19) 0.38274(13) 0.8612(3) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.840149 0.331169 0.909226 0.037 Uiso 1 1 calc R U . . .
C9 C 0.79991(19) 0.53237(13) 0.8767(3) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.830470 0.582922 0.935710 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8457(2) 0.61778(12) 0.4452(3) 0.0296(5) Uani 1 1 d . . . . .
C10 C 0.62933(18) 0.64294(12) 0.4518(3) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.553718 0.672509 0.391344 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4216(2) 0.60964(13) 0.9224(3) 0.0317(5) Uani 1 1 d . . . . .
H1A H 0.348163 0.615447 0.824535 0.047 Uiso 1 1 calc R U . . .
H1B H 0.439591 0.662558 0.988290 0.047 Uiso 1 1 calc R U . . .
H1C H 0.411041 0.565920 1.007355 0.047 Uiso 1 1 calc R U . . .
C8 C 0.84988(19) 0.45666(13) 0.9463(3) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.914534 0.455678 1.052708 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0564(2) 0.62319(14) 0.5316(3) 0.0354(5) Uani 1 1 d . . . . .
H15 H 1.131182 0.606206 0.514528 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0530(2) 0.67816(13) 0.6735(3) 0.0332(5) Uani 1 1 d . . . . .
H14 H 1.125477 0.698665 0.750023 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9539(2) 0.59346(13) 0.4170(3) 0.0356(5) Uani 1 1 d . . . . .
H16 H 0.956982 0.556748 0.319804 0.043 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 C17 1.773(2) . ?
S1 C10 1.782(2) . ?
O1 C2 1.336(2) . ?
O1 C1 1.455(2) . ?
O2 C2 1.212(2) . ?
C4 C3 1.495(3) . ?
C4 C5 1.391(3) . ?
C4 C9 1.396(3) . ?
C3 C2 1.496(3) . ?
C3 C11 1.547(3) . ?
C3 C10 1.540(3) . ?
C12 C11 1.481(3) . ?
C12 C13 1.408(3) . ?
C12 C17 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C11 H11 1.0000 . ?
C11 C10 1.503(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(3) . ?
C17 C16 1.383(3) . ?
C10 H10 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.398(3) . ?
C15 C16 1.366(3) . ?
C14 H14 0.9500 . ?
C16 H16 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
C17 S1 C10 92.01(10) . . ?
C2 O1 C1 115.66(15) . . ?
C5 C4 C3 120.07(18) . . ?
C5 C4 C9 119.13(18) . . ?
C9 C4 C3 120.68(18) . . ?
C4 C3 C2 117.61(17) . . ?
C4 C3 C11 121.08(17) . . ?
C4 C3 C10 121.69(17) . . ?
C2 C3 C11 112.82(16) . . ?
C2 C3 C10 111.87(16) . . ?
C10 C3 C11 58.25(13) . . ?
C13 C12 C11 126.33(19) . . ?
C17 C12 C11 113.73(18) . . ?
C17 C12 C13 119.94(19) . . ?
O1 C2 C3 112.22(16) . . ?
O2 C2 O1 123.75(19) . . ?
O2 C2 C3 124.03(18) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.72(19) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.64(19) . . ?
C7 C6 H6 120.2 . . ?
C3 C11 H11 118.5 . . ?
C12 C11 C3 117.25(16) . . ?
C12 C11 H11 118.5 . . ?
C12 C11 C10 109.84(17) . . ?
C10 C11 C3 60.66(13) . . ?
C10 C11 H11 118.5 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(2) . . ?
C14 C13 H13 121.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.09(19) . . ?
C8 C7 H7 120.0 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.19(19) . . ?
C8 C9 H9 119.9 . . ?
C12 C17 S1 113.28(16) . . ?
C16 C17 S1 125.47(18) . . ?
C16 C17 C12 121.2(2) . . ?
S1 C10 H10 117.3 . . ?
C3 C10 S1 119.90(14) . . ?
C3 C10 H10 117.3 . . ?
C11 C10 S1 110.98(15) . . ?
C11 C10 C3 61.10(13) . . ?
C11 C10 H10 117.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.1(2) . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?

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 C17 C16 C15 178.02(16) . . . . ?
C4 C3 C2 O1 -1.9(2) . . . . ?
C4 C3 C2 O2 178.91(19) . . . . ?
C4 C3 C11 C12 11.8(3) . . . . ?
C4 C3 C11 C10 110.4(2) . . . . ?
C4 C3 C10 S1 -10.5(3) . . . . ?
C4 C3 C10 C11 -109.4(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C4 C9 C8 C7 -0.1(3) . . . . ?
C3 C4 C5 C6 -175.75(19) . . . . ?
C3 C4 C9 C8 175.95(19) . . . . ?
C3 C11 C10 S1 -113.45(15) . . . . ?
C12 C11 C10 S1 -2.6(2) . . . . ?
C12 C11 C10 C3 110.83(18) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C17 C16 C15 -0.7(3) . . . . ?
C2 C3 C11 C12 159.07(18) . . . . ?
C2 C3 C11 C10 -102.40(18) . . . . ?
C2 C3 C10 S1 -157.04(14) . . . . ?
C2 C3 C10 C11 104.08(18) . . . . ?
C5 C4 C3 C2 87.7(2) . . . . ?
C5 C4 C3 C11 -126.6(2) . . . . ?
C5 C4 C3 C10 -57.1(3) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C11 C3 C2 O1 -150.36(17) . . . . ?
C11 C3 C2 O2 30.5(3) . . . . ?
C11 C3 C10 S1 98.88(17) . . . . ?
C11 C12 C13 C14 178.61(19) . . . . ?
C11 C12 C17 S1 2.8(2) . . . . ?
C11 C12 C17 C16 -178.36(18) . . . . ?
C13 C12 C11 C3 -114.2(2) . . . . ?
C13 C12 C11 C10 179.36(18) . . . . ?
C13 C12 C17 S1 -176.69(15) . . . . ?
C13 C12 C17 C16 2.2(3) . . . . ?
C9 C4 C3 C2 -88.3(2) . . . . ?
C9 C4 C3 C11 57.4(3) . . . . ?
C9 C4 C3 C10 126.9(2) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
C17 S1 C10 C3 -64.34(16) . . . . ?
C17 S1 C10 C11 3.54(15) . . . . ?
C17 C12 C11 C3 66.3(2) . . . . ?
C17 C12 C11 C10 -0.1(2) . . . . ?
C17 C12 C13 C14 -2.0(3) . . . . ?
C10 S1 C17 C12 -3.69(16) . . . . ?
C10 S1 C17 C16 177.51(19) . . . . ?
C10 C3 C2 O1 146.15(16) . . . . ?
C10 C3 C2 O2 -33.0(3) . . . . ?
C10 C3 C11 C12 -98.5(2) . . . . ?
C1 O1 C2 O2 -0.7(3) . . . . ?
C1 O1 C2 C3 -179.91(16) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C16 C15 C14 C13 1.1(3) . . . . ?

_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 1.822
_oxdiff_exptl_absorpt_empirical_full_min 0.677
