# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jw002
_database_code_depnum_ccdc_archive 'CCDC 2287211'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-08-07 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_audit_creation_date             2015-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H26 S2'
_chemical_formula_sum            'C17 H26 S2'
_chemical_formula_weight         294.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H26 S2'
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'
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                   10.1865(3)
_cell_length_b                   8.18900(17)
_cell_length_c                   19.2034(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.644(2)
_cell_angle_gamma                90
_cell_volume                     1591.14(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13677
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.9090
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2357
_exptl_crystal_size_mid          0.2172
_exptl_crystal_size_min          0.0999
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.336
_diffrn_reflns_theta_min         4.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  101.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048 -101.0000   46.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -101.0000   46.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  101.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  101.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048   38.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -70.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048   57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048  -38.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  142.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -30.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -45.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   45.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  138.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316  -61.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 13 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -57.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 14 omega -118.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
 15 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -57.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega -118.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 17 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -57.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   56.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   15.0000    0.0000 122

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316 -125.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   30.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   77.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 23 omega -116.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -38.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
 24 omega -118.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8048  -77.0000   90.0000 109

#__ type_ start__ end____ width___ exp.time_
 25 omega    9.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048   77.0000   90.0000 109

#__ type_ start__ end____ width___ exp.time_
 26 omega    9.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048   77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
 27 omega   17.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8048   38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.1316   61.0000  150.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0676924000
_diffrn_orient_matrix_UB_12      -0.0259761000
_diffrn_orient_matrix_UB_13      -0.0751787000
_diffrn_orient_matrix_UB_21      0.0317101000
_diffrn_orient_matrix_UB_22      0.1777888000
_diffrn_orient_matrix_UB_23      -0.0182726000
_diffrn_orient_matrix_UB_31      0.1326046000
_diffrn_orient_matrix_UB_32      -0.0557809000
_diffrn_orient_matrix_UB_33      -0.0232441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3047
_reflns_number_total             3250
_reflns_odcompleteness_completeness 99.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.050
_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)+(0.0436P)²+0.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.13201(3) 0.07140(4) 0.20947(2) 0.01930(10) Uani 1 1 d . . . . .
S2 S 0.25847(3) -0.31987(4) 0.24475(2) 0.02358(10) Uani 1 1 d . . . . .
C1 C 0.22481(12) -0.04822(15) 0.15200(6) 0.0163(2) Uani 1 1 d . . . . .
H1 H 0.1631 -0.1044 0.1154 0.020 Uiso 1 1 calc R . . . .
C2 C 0.06047(13) -0.09076(16) 0.25657(7) 0.0211(3) Uani 1 1 d . . . . .
H2A H 0.0013 -0.0426 0.2885 0.025 Uiso 1 1 calc R . . . .
H2B H 0.0063 -0.1614 0.2227 0.025 Uiso 1 1 calc R . . . .
C3 C 0.16415(13) -0.19428(17) 0.29892(7) 0.0226(3) Uani 1 1 d . . . . .
H3A H 0.1202 -0.2659 0.3307 0.027 Uiso 1 1 calc R . . . .
H3B H 0.2255 -0.1218 0.3283 0.027 Uiso 1 1 calc R . . . .
C4 C 0.31711(13) -0.17016(15) 0.19051(6) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.44039(13) -0.15922(15) 0.17379(6) 0.0194(3) Uani 1 1 d . . . . .
C6 C 0.45315(12) -0.02585(16) 0.12120(6) 0.0197(3) Uani 1 1 d . . . . .
H6A H 0.4670 -0.0721 0.0750 0.024 Uiso 1 1 calc R . . . .
H6B H 0.5279 0.0475 0.1371 0.024 Uiso 1 1 calc R . . . .
C7 C 0.31932(12) 0.06733(14) 0.11704(6) 0.0163(2) Uani 1 1 d . . . . .
H7 H 0.3351 0.1633 0.1491 0.020 Uiso 1 1 calc R . . . .
C8 C 0.55599(13) -0.26198(18) 0.20127(7) 0.0253(3) Uani 1 1 d . . . . .
H8A H 0.5299 -0.3367 0.2371 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.6279 -0.1915 0.2220 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.5860 -0.3252 0.1628 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.26807(11) 0.13661(15) 0.04561(6) 0.0154(2) Uani 1 1 d . . . . .
C10 C 0.22689(12) 0.04127(15) -0.00933(6) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.16944(13) 0.10739(16) -0.07988(6) 0.0208(3) Uani 1 1 d . . . . .
H11A H 0.0889 0.0445 -0.0966 0.025 Uiso 1 1 calc R . . . .
H11B H 0.2342 0.0909 -0.1139 0.025 Uiso 1 1 calc R . . . .
C12 C 0.13435(15) 0.28755(17) -0.07795(7) 0.0266(3) Uani 1 1 d . . . . .
H12A H 0.1197 0.3313 -0.1263 0.032 Uiso 1 1 calc R . . . .
H12B H 0.0519 0.3019 -0.0559 0.032 Uiso 1 1 calc R . . . .
C13 C 0.24651(15) 0.37942(16) -0.03614(7) 0.0241(3) Uani 1 1 d . . . . .
H13A H 0.2260 0.4976 -0.0376 0.029 Uiso 1 1 calc R . . . .
H13B H 0.3286 0.3630 -0.0583 0.029 Uiso 1 1 calc R . . . .
C14 C 0.27012(13) 0.32387(15) 0.04062(6) 0.0184(3) Uani 1 1 d . . . . .
C15 C 0.23267(14) -0.14295(15) -0.00889(7) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.1428 -0.1872 -0.0164 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.2761 -0.1807 0.0364 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.2829 -0.1806 -0.0464 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.16468(14) 0.39834(16) 0.08208(7) 0.0257(3) Uani 1 1 d . . . . .
H16A H 0.0768 0.3633 0.0613 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.1703 0.5177 0.0805 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.1796 0.3615 0.1309 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.40615(14) 0.39142(17) 0.07081(7) 0.0269(3) Uani 1 1 d . . . . .
H17A H 0.4091 0.5092 0.0621 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.4756 0.3370 0.0481 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.4202 0.3710 0.1214 0.040 Uiso 1 1 calc GR . . . .


_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 C1 1.8201(12) . ?
S1 C2 1.8069(13) . ?
S2 C3 1.8150(14) . ?
S2 C4 1.7575(13) . ?
C1 H1 1.0000 . ?
C1 C4 1.5057(16) . ?
C1 C7 1.5564(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5155(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3347(19) . ?
C5 C6 1.5033(17) . ?
C5 C8 1.4932(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5563(17) . ?
C7 H7 1.0000 . ?
C7 C9 1.5200(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3402(17) . ?
C9 C14 1.5367(16) . ?
C10 C11 1.5125(16) . ?
C10 C15 1.5097(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5195(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5178(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5349(17) . ?
C14 C16 1.5352(18) . ?
C14 C17 1.5416(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C2 S1 C1 100.13(6) . . ?
C4 S2 C3 100.56(6) . . ?
S1 C1 H1 110.3 . . ?
C4 C1 S1 113.43(8) . . ?
C4 C1 H1 110.3 . . ?
C4 C1 C7 103.46(10) . . ?
C7 C1 S1 108.96(8) . . ?
C7 C1 H1 110.3 . . ?
S1 C2 H2A 109.1 . . ?
S1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 S1 112.54(9) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S2 C3 H3A 109.0 . . ?
S2 C3 H3B 109.0 . . ?
C2 C3 S2 113.05(9) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C1 C4 S2 121.20(9) . . ?
C5 C4 S2 125.67(10) . . ?
C5 C4 C1 112.87(11) . . ?
C4 C5 C6 111.55(11) . . ?
C4 C5 C8 127.06(12) . . ?
C8 C5 C6 121.39(11) . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C5 C6 C7 104.32(10) . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C1 C7 C6 105.17(9) . . ?
C1 C7 H7 106.0 . . ?
C6 C7 H7 106.0 . . ?
C9 C7 C1 116.82(10) . . ?
C9 C7 C6 115.89(10) . . ?
C9 C7 H7 106.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C14 115.02(10) . . ?
C10 C9 C7 122.45(11) . . ?
C10 C9 C14 122.52(11) . . ?
C9 C10 C11 123.36(11) . . ?
C9 C10 C15 124.71(11) . . ?
C15 C10 C11 111.93(10) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.17(10) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.23(11) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.70(11) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C9 C14 C17 110.66(10) . . ?
C13 C14 C9 110.72(10) . . ?
C13 C14 C16 109.82(11) . . ?
C13 C14 C17 106.80(11) . . ?
C16 C14 C9 110.41(10) . . ?
C16 C14 C17 108.35(11) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C4 S2 57.13(12) . . . . ?
S1 C1 C4 C5 -128.33(10) . . . . ?
S1 C1 C7 C6 136.41(8) . . . . ?
S1 C1 C7 C9 -93.50(11) . . . . ?
S1 C2 C3 S2 -69.94(11) . . . . ?
S2 C4 C5 C6 174.81(9) . . . . ?
S2 C4 C5 C8 -5.0(2) . . . . ?
C1 S1 C2 C3 62.37(10) . . . . ?
C1 C4 C5 C6 0.57(15) . . . . ?
C1 C4 C5 C8 -179.24(12) . . . . ?
C1 C7 C9 C10 -57.06(16) . . . . ?
C1 C7 C9 C14 124.35(11) . . . . ?
C2 S1 C1 C4 -53.44(10) . . . . ?
C2 S1 C1 C7 -168.09(8) . . . . ?
C3 S2 C4 C1 -50.84(11) . . . . ?
C3 S2 C4 C5 135.36(12) . . . . ?
C4 S2 C3 C2 55.18(10) . . . . ?
C4 C1 C7 C6 15.44(12) . . . . ?
C4 C1 C7 C9 145.53(10) . . . . ?
C4 C5 C6 C7 9.60(14) . . . . ?
C5 C6 C7 C1 -15.30(12) . . . . ?
C5 C6 C7 C9 -145.93(10) . . . . ?
C6 C7 C9 C10 67.78(15) . . . . ?
C6 C7 C9 C14 -110.81(12) . . . . ?
C7 C1 C4 S2 175.03(8) . . . . ?
C7 C1 C4 C5 -10.44(14) . . . . ?
C7 C9 C10 C11 176.96(11) . . . . ?
C7 C9 C10 C15 -3.46(19) . . . . ?
C7 C9 C14 C13 167.37(10) . . . . ?
C7 C9 C14 C16 -70.80(13) . . . . ?
C7 C9 C14 C17 49.15(14) . . . . ?
C8 C5 C6 C7 -170.58(11) . . . . ?
C9 C10 C11 C12 -12.98(18) . . . . ?
C10 C9 C14 C13 -11.23(17) . . . . ?
C10 C9 C14 C16 110.61(14) . . . . ?
C10 C9 C14 C17 -129.45(13) . . . . ?
C10 C11 C12 C13 44.83(16) . . . . ?
C11 C12 C13 C14 -62.47(15) . . . . ?
C12 C13 C14 C9 44.73(15) . . . . ?
C12 C13 C14 C16 -77.45(14) . . . . ?
C12 C13 C14 C17 165.27(11) . . . . ?
C14 C9 C10 C11 -4.55(19) . . . . ?
C14 C9 C10 C15 175.02(12) . . . . ?
C15 C10 C11 C12 167.40(12) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-4 -4 6 0.0411 -3.9986 -4.0039 5.9990 -0.0763 -0.9483 -0.4463
1 5 -5 0.0688 0.9999 5.0007 -4.9969 0.1781 1.0121 -0.0302
4 3 -6 0.0486 3.9983 3.0039 -5.9999 0.1024 0.7705 0.5021
6 0 -6 0.0639 5.9970 0.0062 -6.0033 0.0452 0.3010 0.9344
-3 3 10 0.1148 -2.9964 2.9970 10.0063 -0.6273 0.2550 -0.7971
-3 -2 -9 0.0712 -3.0013 -2.0034 -9.0033 0.9321 -0.2868 -0.0770
-6 0 -2 0.1211 -5.9985 -0.0064 -1.9987 0.5565 -0.1548 -0.7486
7 -1 -1 0.0638 6.9974 -0.9926 -1.0033 -0.3725 0.0638 1.0066
4 -2 -10 0.0807 3.9963 -1.9960 -10.0056 0.5335 -0.0453 0.8738
5 2 5 0.0976 4.9999 2.0054 5.0017 -0.7666 0.4237 0.4349
1 3 -11 0.0576 0.9983 3.0006 -11.0003 0.6815 0.7661 0.2207
3 1 -11 0.0502 2.9972 1.0028 -11.0028 0.5982 0.4744 0.5973
2 -3 8 0.0913 2.0002 -2.9975 7.9986 -0.6589 -0.6157 0.2465
-1 4 8 0.1105 -0.9972 3.9990 8.0061 -0.6383 0.5331 -0.5414
5 3 3 0.0784 4.9998 3.0053 3.0021 -0.6422 0.6380 0.4256
3 -5 0 0.0934 2.9979 -4.9966 -0.0056 -0.0727 -0.7932 0.6764

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'

