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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fudt_all
_database_code_depnum_ccdc_archive 'CCDC 2289377'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Sato'
;Rigaku Corporation
Japan
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_fudt_all            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The crystal is twined but not possible to be refined by the HKLF5 refinement technique due to the severe overlap of closely located reflections.
;
# Added during the CSD deposition process: Friday 26 April 2024 01:51 AM
# end Validation Reply Form

_audit_creation_date             2020-05-14
_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         'C15 H8 S'
_chemical_formula_sum            'C15 H8 S'
_chemical_formula_weight         220.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H16 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                   19.1356(11)
_cell_length_b                   6.0329(3)
_cell_length_c                   8.5434(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.954(7)
_cell_angle_gamma                90
_cell_volume                     980.96(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2850
_cell_measurement_theta_min      2.3070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.61a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 0 0.1233
12 0 0 0.0038
-12 0 0 0.0028
2 -4 2 0.1118
-2 4 0 0.0779
1 -3 -3 0.1210
-2 3 -3 0.1250
0 0 5 0.1986

_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.007
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
-0.5533 -3.9093 0.2003 0.1984 0.0152 0.9800
12.3383 -0.3058 -0.1176 -0.9693 -0.0767 0.2336
-12.3383 0.3058 0.1176 0.9693 0.0767 -0.2336
1.9337 -3.6637 1.6550 -0.0077 -0.2716 0.9624
-1.9209 3.8674 -0.0518 0.0002 -0.0212 -0.9998
1.3752 -3.2236 -3.1396 0.0148 0.5957 0.8031
-1.8423 3.3303 -2.6959 0.0126 0.4633 -0.8861
0.2979 0.1860 5.4963 -0.0258 -0.9997 0.0042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4161
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.192
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      293
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  55.00   0.50    5.00    --   43.18 -37.00  90.00  166
  2  ω     29.00  54.00   0.50   25.00    --  107.75 -30.00  90.00   50
  3  ω     34.00  61.00   0.50   25.00    --  107.75 -45.00 120.00   54
  4  ω     64.00 103.00   0.50   25.00    --  107.75 -94.00  30.00   78
  5  ω     45.00  71.00   0.50   25.00    --  107.75 -61.00 -30.00   52
  6  ω     57.00  87.00   0.50   25.00    --  107.75  15.00 -90.00   60
  7  ω     24.00  49.00   0.50    5.00    --   43.18  57.00-120.00   50
  8  ω     90.00 116.00   0.50    5.00    --   43.18  57.00-120.00   52
  9  ω    -25.00  69.00   0.50    5.00    --   43.18 -77.00-150.00  188
 10  ω    -66.00 -36.00   0.50   25.00    -- -100.00  77.00  90.00   60
 11  ω    -64.00 -30.00   0.50   25.00    -- -100.00  61.00  30.00   68
 12  ω    -61.00 -27.00   0.50   25.00    -- -100.00  61.00  60.00   68
 13  ω    -82.00 -34.00   0.50   25.00    -- -100.00  77.00 -30.00   96
 14  ω    -50.00 -25.00   0.50   25.00    -- -100.00  45.00 -90.00   50
 15  ω    -49.00 -21.00   0.50   25.00    -- -100.00  30.00-150.00   56
 16  ω    -51.00 -26.00   0.50   25.00    -- -100.00  30.00-120.00   50
 17  ω    -55.00 -30.00   0.50   25.00    -- -100.00  45.00-120.00   50
 18  ω    -50.00 -25.00   0.50   25.00    -- -100.00  30.00 -90.00   50
 19  ω    -51.00 -26.00   0.50   25.00    -- -100.00 125.00 -60.00   50
 20  ω   -101.00 -70.00   0.50   25.00    -- -100.00 125.00 -60.00   62
 21  ω   -128.00 -27.00   0.50   25.00    -- -100.00  15.00-150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0795288000
_diffrn_orient_matrix_UB_12      -0.0394386000
_diffrn_orient_matrix_UB_13      0.0009430000
_diffrn_orient_matrix_UB_21      -0.0082414000
_diffrn_orient_matrix_UB_22      -0.0119923000
_diffrn_orient_matrix_UB_23      -0.1810268000
_diffrn_orient_matrix_UB_31      0.0127694000
_diffrn_orient_matrix_UB_32      -0.2520530000
_diffrn_orient_matrix_UB_33      0.0086003000
_diffrn_oxdiff_digest_frames     
;
018547136e448debd29028c11cef87c6d101612f7c0
;
_diffrn_oxdiff_digest_hkl        
;
01056981ad3ed4424c1ac50bd3301ec1f4b321
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1340
_reflns_number_total             1767
_reflns_odcompleteness_completeness 97.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_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         1.075
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1277
_refine_ls_restrained_S_all      1.661
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.3999
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.965(3)
 0.035(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C10(H10), C2(H2), C14(H14), C6(H6), C9(H9), C1(H1)
;
_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 0.06442(9) 0.4604(3) 0.1885(3) 0.0660(9) Uani 1 1 d . . . . .
C11 C 0.3678(3) 0.4139(9) 0.4335(7) 0.0433(14) Uani 1 1 d . . . . .
C5 C 0.3122(4) 0.7651(9) 0.2452(8) 0.0482(15) Uani 1 1 d . . . . .
H5 H 0.294223 0.883044 0.183586 0.058 Uiso 1 1 calc R . . . .
C13 C 0.2473(4) 0.2428(10) 0.4140(8) 0.0491(15) Uani 1 1 d . . . . .
H13 H 0.265291 0.123325 0.474165 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1935(4) 0.5970(11) 0.2292(8) 0.0501(15) Uani 1 1 d . . . . .
C10 C 0.3989(3) 0.2405(9) 0.5333(8) 0.0461(14) Uani 1 1 d . . . . .
H10 H 0.370505 0.126591 0.563762 0.055 Uiso 1 1 calc R . . . .
C12 C 0.2941(3) 0.4148(9) 0.3789(7) 0.0452(14) Uani 1 1 d . . . . .
C4 C 0.2664(3) 0.5939(10) 0.2829(7) 0.0449(14) Uani 1 1 d . . . . .
C8 C 0.5144(3) 0.4116(9) 0.5495(7) 0.0421(14) Uani 1 1 d . . . . .
C2 C 0.1546(4) 0.7534(11) 0.1294(9) 0.0547(17) Uani 1 1 d . . . . .
H2 H 0.174702 0.877402 0.087387 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4121(3) 0.5884(9) 0.3971(7) 0.0419(14) Uani 1 1 d . . . . .
C14 C 0.1781(4) 0.2453(11) 0.3639(9) 0.0546(16) Uani 1 1 d . . . . .
H14 H 0.148744 0.132205 0.391877 0.066 Uiso 1 1 calc R . . . .
C6 C 0.3819(3) 0.7622(9) 0.2964(8) 0.0470(15) Uani 1 1 d . . . . .
H6 H 0.410612 0.875061 0.265684 0.056 Uiso 1 1 calc R . . . .
C15 C 0.1506(4) 0.4246(11) 0.2673(9) 0.0546(17) Uani 1 1 d . . . . .
C9 C 0.4678(3) 0.2383(9) 0.5837(8) 0.0468(15) Uani 1 1 d . . . . .
H9 H 0.485786 0.118491 0.643434 0.056 Uiso 1 1 calc R . . . .
C1 C 0.0859(4) 0.7029(14) 0.1024(10) 0.0651(19) Uani 1 1 d . . . . .
H1 H 0.053413 0.791242 0.042718 0.078 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 C15 1.729(8) . ?
S1 C1 1.707(9) . ?
C11 C10 1.439(8) . ?
C11 C12 1.439(9) . ?
C11 C7 1.406(9) . ?
C5 C4 1.414(9) . ?
C5 C6 1.358(9) . ?
C13 C12 1.422(9) . ?
C13 C14 1.350(10) . ?
C3 C4 1.423(9) . ?
C3 C2 1.428(9) . ?
C3 C15 1.384(10) . ?
C10 C9 1.344(10) . ?
C12 C4 1.425(9) . ?
C8 C8 1.436(11) 3_666 ?
C8 C7 1.431(9) 3_666 ?
C8 C9 1.425(9) . ?
C2 C1 1.346(11) . ?
C7 C6 1.440(8) . ?
C14 C15 1.428(10) . ?

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
C1 S1 C15 90.7(3) . . ?
C10 C11 C12 121.7(5) . . ?
C7 C11 C10 116.9(6) . . ?
C7 C11 C12 121.3(5) . . ?
C6 C5 C4 121.9(5) . . ?
C14 C13 C12 122.9(6) . . ?
C4 C3 C2 129.3(6) . . ?
C15 C3 C4 120.0(6) . . ?
C15 C3 C2 110.6(6) . . ?
C9 C10 C11 121.9(5) . . ?
C13 C12 C11 123.1(5) . . ?
C13 C12 C4 118.1(6) . . ?
C4 C12 C11 118.9(5) . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 C12 118.9(6) . . ?
C3 C4 C12 119.3(6) . . ?
C7 C8 C8 119.5(7) 3_666 3_666 ?
C9 C8 C8 117.0(7) . 3_666 ?
C9 C8 C7 123.4(5) . 3_666 ?
C1 C2 C3 113.1(7) . . ?
C11 C7 C8 121.6(5) . 3_666 ?
C11 C7 C6 117.6(6) . . ?
C8 C7 C6 120.7(5) 3_666 . ?
C13 C14 C15 118.8(6) . . ?
C5 C6 C7 121.5(6) . . ?
C3 C15 S1 112.3(5) . . ?
C3 C15 C14 120.9(7) . . ?
C14 C15 S1 126.8(6) . . ?
C10 C9 C8 122.8(5) . . ?
C2 C1 S1 113.3(5) . . ?

_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 4.090
_oxdiff_exptl_absorpt_empirical_full_min 0.269
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(3)
2 0.035(3)

_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# 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_fu-dt-b
_database_code_depnum_ccdc_archive 'CCDC 2289378'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Sato'
;Rigaku Corporation
Japan
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_fu-dt-b             
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.87 Note
RESPONSE: Because of less reflections observable due to the very thin crystal
;
# Added during the CSD deposition process: Friday 18 August 2023 12:11 AM
# end Validation Reply Form

_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 S2'
_chemical_formula_sum            'C30 H16 S2'
_chemical_formula_weight         440.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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'
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                   18.7888(18)
_cell_length_b                   7.9386(8)
_cell_length_c                   6.7725(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.602(10)
_cell_angle_gamma                90
_cell_volume                     1009.12(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      2.3140
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (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    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 0 0 0.0020
-12 0 0 0.0014
0 -5 0 0.1182
-5 3 -3 0.0350
6 -3 -3 0.0638
3 -1 -4 0.0612
3 -2 4 0.0582
-5 3 3 0.0719

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.003
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
12.1939 -0.0851 -0.1539 -0.7558 0.0998 0.6472
-12.1939 0.0851 0.1539 0.7558 -0.0998 -0.6472
0.0331 -5.1462 -0.1938 0.6285 -0.0814 0.7735
-5.0003 2.7799 -3.1499 0.0986 0.7468 -0.6577
6.2825 -3.0389 -2.8369 0.0773 0.5975 0.7981
3.4400 -1.4955 -4.0737 0.1170 0.8969 0.4266
3.0382 -2.0037 4.0092 -0.1008 -0.9317 0.4344
-5.0013 2.9924 2.9960 -0.1588 -0.6273 -0.7255

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.987
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -28.00   0.50    5.00    --  -68.75 125.00 120.00   90
  2  ω    -98.00 -33.00   0.50    5.00    --  -68.75  15.00 120.00  130
  3  ω    -63.00 -28.00   0.50    5.00    --  -68.75 125.00 150.00   70
  4  ω    -84.00 -59.00   0.50    5.00    --  -68.75  15.00-150.00   50
  5  ω     30.00  84.00   0.50    5.00    --   69.39-125.00  30.00  108
  6  ω     50.00  96.00   0.50    5.00    --   69.39 -15.00 120.00   92
  7  ω    -70.00 -35.00   0.50    5.00    --  -69.93 125.00 -90.00   70
  8  ω    -79.00 -53.00   0.50    5.00    --  -69.93   0.00-180.00   52
  9  ω   -111.00 -51.00   0.50    5.00    --  -69.93 -15.00  90.00  120
 10  ω    -69.00 -42.00   0.50    5.00    --  -80.25 125.00  90.00   54
 11  ω    -77.00 -45.00   0.50    5.00    --  -80.25  15.00-180.00   64
 12  ω   -106.00 -55.00   0.50    5.00    --  -80.25 125.00  60.00  102
 13  ω    -88.00 -48.00   0.50    5.00    --  -80.25  15.00  30.00   80
 14  ω   -112.00 -76.00   0.50    5.00    --  -80.25   0.00-180.00   72
 15  ω   -105.00 -47.00   0.50    5.00    --  -80.25 125.00-120.00  116
 16  ω    -79.00 -39.00   0.50    5.00    --  -80.25 125.00 150.00   80
 17  ω     30.00  56.00   0.50    5.00    --   69.39-125.00   0.00   52
 18  ω     71.00  96.00   0.50    5.00    --   69.39-125.00   0.00   50
 19  ω    -65.00 -40.00   0.50    5.00    --  -69.93 -15.00 -90.00   50
 20  ω   -101.00 -61.00   0.50    5.00    --  -80.25 -15.00-180.00   80
 21  ω     26.00  94.00   0.50    5.00    --   67.84-125.00 -60.00  136
 22  ω     39.00 111.00   0.50    5.00    --   67.84  15.00 -30.00  144
 23  ω     39.00 111.00   0.50    5.00    --   67.84  15.00  30.00  144
 24  ω   -112.00 -39.00   0.50    5.00    --  -68.75 -15.00 150.00  146
 25  ω   -113.00 -40.00   0.50    5.00    --  -69.93 -15.00   0.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom 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      -0.0633014000
_diffrn_orient_matrix_UB_12      -0.1211148000
_diffrn_orient_matrix_UB_13      -0.0377084000
_diffrn_orient_matrix_UB_21      0.0055216000
_diffrn_orient_matrix_UB_22      0.0242974000
_diffrn_orient_matrix_UB_23      -0.2244188000
_diffrn_orient_matrix_UB_31      0.0519545000
_diffrn_orient_matrix_UB_32      -0.1497593000
_diffrn_orient_matrix_UB_33      -0.0058582000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1111
_reflns_number_total             1991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.100
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
S1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
S1 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 S1A, C1A, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1A)=Sof(C11A)=Sof(C12A)=Sof(C5A)=Sof(C15A)=Sof(C6A)=Sof(C4A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C3A)=Sof(C10A)=Sof(H10A)=Sof(C2A)=Sof(H2A)=
 Sof(C1A)=Sof(H1A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=1-
 FVAR(1)
 Sof(S1)=Sof(C11)=Sof(C12)=Sof(C5)=Sof(C15)=Sof(C6)=Sof(C4)=Sof(C14)=Sof(H14)=
 Sof(C13)=Sof(H13)=Sof(C3)=Sof(C10)=Sof(H10)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=
 Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C10(H10), C2(H2), C1(H1), C7(H7), C9(H9), C8(H8),
 C14A(H14A), C13A(H13A), C10A(H10A), C2A(H2A), C1A(H1A), C7A(H7A), C9A(H9A),
 C8A(H8A)
;
_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 0.11050(9) 0.5990(2) 0.5351(2) 0.0870(7) Uani 0.642(3) 1 d . U P A 1
C11 C 0.4005(4) 0.5362(12) 0.4975(11) 0.0527(19) Uani 0.642(3) 1 d . . P A 1
C12 C 0.3819(4) 0.4653(10) 0.6813(11) 0.0504(17) Uani 0.642(3) 1 d . . P A 1
C5 C 0.2569(4) 0.5327(9) 0.6140(10) 0.0520(16) Uani 0.642(3) 1 d . . P A 1
C15 C 0.5268(4) 0.4660(10) 0.5605(11) 0.0496(18) Uani 0.642(3) 1 d . . P A 1
C6 C 0.3104(4) 0.4670(9) 0.7420(10) 0.0512(16) Uani 0.642(3) 1 d . . P A 1
C4 C 0.1849(4) 0.5269(10) 0.6679(11) 0.0622(17) Uani 0.642(3) 1 d . U P A 1
C14 C 0.5073(3) 0.3991(9) 0.7460(8) 0.0546(15) Uani 0.642(3) 1 d . . P A 1
H14 H 0.542667 0.354533 0.831136 0.066 Uiso 0.642(3) 1 calc R U P A 1
C13 C 0.4398(3) 0.3982(8) 0.8016(8) 0.0567(15) Uani 0.642(3) 1 d . . P A 1
H13 H 0.430121 0.351944 0.923704 0.068 Uiso 0.642(3) 1 calc R U P A 1
C3 C 0.1662(4) 0.4535(9) 0.8492(9) 0.0645(18) Uani 0.642(3) 1 d . U P A 1
C10 C 0.3431(3) 0.6060(8) 0.3758(8) 0.0557(13) Uani 0.642(3) 1 d . . P A 1
H10 H 0.353532 0.653806 0.255145 0.067 Uiso 0.642(3) 1 calc R U P A 1
C2 C 0.0903(6) 0.4536(18) 0.8681(16) 0.084(3) Uani 0.642(3) 1 d . U P A 1
H2 H 0.066771 0.404650 0.971538 0.100 Uiso 0.642(3) 1 calc R U P A 1
C1 C 0.0580(8) 0.535(2) 0.713(2) 0.097(4) Uani 0.642(3) 1 d . U P A 1
H1 H 0.009161 0.555220 0.706291 0.116 Uiso 0.642(3) 1 calc R U P A 1
C7 C 0.2883(4) 0.3943(11) 0.9252(10) 0.0653(19) Uani 0.642(3) 1 d . . P A 1
H7 H 0.322900 0.347650 1.011294 0.078 Uiso 0.642(3) 1 calc R U P A 1
C9 C 0.2759(4) 0.6052(11) 0.4281(10) 0.0643(17) Uani 0.642(3) 1 d . . P A 1
H9 H 0.240658 0.651949 0.344165 0.077 Uiso 0.642(3) 1 calc R U P A 1
C8 C 0.2211(3) 0.3910(6) 0.9758(7) 0.0619(13) Uani 0.642(3) 1 d . . P A 1
H8 H 0.210143 0.346490 1.097726 0.074 Uiso 0.642(3) 1 calc R U P A 1
S1A S 0.16534(17) 0.3727(3) 1.0063(4) 0.0779(12) Uani 0.358(3) 1 d . U P A 2
C11A C 0.4157(6) 0.4696(17) 0.6486(18) 0.050(3) Uani 0.358(3) 1 d . . P A 2
C12A C 0.3649(7) 0.537(2) 0.515(2) 0.052(3) Uani 0.358(3) 1 d . . P A 2
C5A C 0.2722(7) 0.4633(18) 0.746(2) 0.055(3) Uani 0.358(3) 1 d . . P A 2
C15A C 0.5090(8) 0.5364(19) 0.4091(18) 0.058(4) Uani 0.358(3) 1 d . . P A 2
C6A C 0.2882(8) 0.5445(16) 0.564(2) 0.060(4) Uani 0.358(3) 1 d . . P A 2
C4A C 0.1985(7) 0.4669(15) 0.795(2) 0.061(3) Uani 0.358(3) 1 d . U P A 2
C14A C 0.4541(6) 0.6121(17) 0.2852(17) 0.063(3) Uani 0.358(3) 1 d . . P A 2
H14A H 0.465677 0.665285 0.168548 0.076 Uiso 0.358(3) 1 calc R U P A 2
C13A C 0.3838(5) 0.6064(13) 0.3387(12) 0.049(2) Uani 0.358(3) 1 d . . P A 2
H13A H 0.348506 0.650566 0.253070 0.059 Uiso 0.358(3) 1 calc R U P A 2
C3A C 0.1451(8) 0.5309(17) 0.675(2) 0.069(3) Uani 0.358(3) 1 d . U P A 2
C10A C 0.3968(6) 0.3969(15) 0.8280(16) 0.058(3) Uani 0.358(3) 1 d . . P A 2
H10A H 0.431733 0.347951 0.911043 0.070 Uiso 0.358(3) 1 calc R U P A 2
C2A C 0.0718(13) 0.490(4) 0.754(4) 0.080(5) Uani 0.358(3) 1 d . U P A 2
H2A H 0.027966 0.511578 0.690248 0.096 Uiso 0.358(3) 1 calc R U P A 2
C1A C 0.0821(12) 0.417(3) 0.933(3) 0.083(5) Uani 0.358(3) 1 d . U P A 2
H1A H 0.044146 0.392797 1.011418 0.099 Uiso 0.358(3) 1 calc R U P A 2
C7A C 0.2337(7) 0.610(2) 0.447(2) 0.074(4) Uani 0.358(3) 1 d . . P A 2
H7A H 0.243974 0.659980 0.327069 0.088 Uiso 0.358(3) 1 calc R U P A 2
C9A C 0.3252(6) 0.3976(17) 0.8836(17) 0.059(3) Uani 0.358(3) 1 d . . P A 2
H9A H 0.312814 0.356536 1.006008 0.071 Uiso 0.358(3) 1 calc R U P A 2
C8A C 0.1660(4) 0.6049(12) 0.5005(13) 0.064(2) Uani 0.358(3) 1 d . . P A 2
H8A H 0.131060 0.653097 0.416667 0.076 Uiso 0.358(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.725(8) . ?
S1 C1 1.670(16) . ?
C11 C12 1.424(10) . ?
C11 C15 1.439(10) 3_666 ?
C11 C10 1.439(9) . ?
C12 C6 1.421(10) . ?
C12 C13 1.433(9) . ?
C5 C6 1.399(10) . ?
C5 C4 1.418(10) . ?
C5 C9 1.444(9) . ?
C15 C15 1.378(15) 3_666 ?
C15 C14 1.427(9) . ?
C6 C7 1.446(9) . ?
C4 C3 1.417(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.339(8) . ?
C13 H13 0.9300 . ?
C3 C2 1.438(13) . ?
C3 C8 1.403(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.327(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.353(12) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.323(9) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
S1A C4A 1.751(14) . ?
S1A C1A 1.66(2) . ?
C11A C12A 1.394(19) . ?
C11A C15A 1.485(19) 3_666 ?
C11A C10A 1.405(15) . ?
C12A C6A 1.494(19) . ?
C12A C13A 1.374(16) . ?
C5A C6A 1.435(17) . ?
C5A C4A 1.440(17) . ?
C5A C9A 1.43(2) . ?
C15A C15A 1.42(2) 3_666 ?
C15A C14A 1.432(18) . ?
C6A C7A 1.37(2) . ?
C4A C3A 1.36(2) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.386(15) . ?
C13A H13A 0.9300 . ?
C3A C2A 1.54(3) . ?
C3A C8A 1.390(16) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.414(16) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.35(2) . ?
C1A H1A 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.340(16) . ?
C9A H9A 0.9300 . ?
C8A H8A 0.9300 . ?

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
C1 S1 C4 90.8(5) . . ?
C12 C11 C15 120.5(8) . 3_666 ?
C12 C11 C10 116.4(7) . . ?
C10 C11 C15 123.0(7) . 3_666 ?
C11 C12 C13 115.7(7) . . ?
C6 C12 C11 121.5(7) . . ?
C6 C12 C13 122.8(7) . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 C9 119.3(8) . . ?
C4 C5 C9 120.9(6) . . ?
C15 C15 C11 121.3(9) 3_666 3_666 ?
C15 C15 C14 117.4(9) 3_666 . ?
C14 C15 C11 121.4(7) . 3_666 ?
C12 C6 C7 123.8(7) . . ?
C5 C6 C12 119.1(7) . . ?
C5 C6 C7 117.0(8) . . ?
C5 C4 S1 128.0(6) . . ?
C3 C4 S1 111.2(5) . . ?
C3 C4 C5 120.9(8) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.3(6) . . ?
C13 C14 H14 118.9 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.9(6) . . ?
C14 C13 H13 118.6 . . ?
C4 C3 C2 111.3(7) . . ?
C8 C3 C4 118.1(7) . . ?
C8 C3 C2 130.6(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 C11 122.9(6) . . ?
C9 C10 H10 118.5 . . ?
C3 C2 H2 125.0 . . ?
C1 C2 C3 110.0(10) . . ?
C1 C2 H2 125.0 . . ?
S1 C1 H1 121.7 . . ?
C2 C1 S1 116.5(11) . . ?
C2 C1 H1 121.7 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(6) . . ?
C8 C7 H7 118.5 . . ?
C5 C9 H9 119.6 . . ?
C10 C9 C5 120.7(7) . . ?
C10 C9 H9 119.6 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.3(6) . . ?
C7 C8 H8 119.4 . . ?
C1A S1A C4A 91.7(7) . . ?
C12A C11A C15A 118.2(13) . 3_666 ?
C12A C11A C10A 121.9(14) . . ?
C10A C11A C15A 119.7(12) . 3_666 ?
C11A C12A C6A 120.6(13) . . ?
C13A C12A C11A 121.5(13) . . ?
C13A C12A C6A 117.9(12) . . ?
C6A C5A C4A 115.7(14) . . ?
C9A C5A C6A 123.9(13) . . ?
C9A C5A C4A 120.1(12) . . ?
C15A C15A C14A 119.1(19) 3_666 . ?
C5A C6A C12A 114.5(12) . . ?
C7A C6A C12A 126.1(14) . . ?
C7A C6A C5A 119.2(16) . . ?
C5A C4A S1A 124.3(11) . . ?
C3A C4A S1A 111.6(10) . . ?
C3A C4A C5A 123.8(14) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A C15A 120.2(13) . . ?
C13A C14A H14A 119.9 . . ?
C12A C13A C14A 121.8(10) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C4A C3A C2A 110.9(14) . . ?
C4A C3A C8A 116.0(14) . . ?
C8A C3A C2A 132.8(15) . . ?
C11A C10A H10A 119.7 . . ?
C11A C10A C9A 120.6(12) . . ?
C9A C10A H10A 119.7 . . ?
C3A C2A H2A 125.9 . . ?
C1A C2A C3A 108.2(18) . . ?
C1A C2A H2A 125.9 . . ?
S1A C1A H1A 121.4 . . ?
C2A C1A S1A 117.2(16) . . ?
C2A C1A H1A 121.4 . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A C6A 121.7(14) . . ?
C8A C7A H7A 119.1 . . ?
C5A C9A H9A 121.0 . . ?
C10A C9A C5A 118.0(11) . . ?
C10A C9A H9A 121.0 . . ?
C3A C8A H8A 118.3 . . ?
C7A C8A C3A 123.5(11) . . ?
C7A C8A H8A 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C3 C2 2.4(10) . . . . ?
S1 C4 C3 C8 -179.0(5) . . . . ?
C11 C12 C6 C5 3.1(11) . . . . ?
C11 C12 C6 C7 178.9(7) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C11 C15 C14 C13 -179.2(7) 3_666 . . . ?
C11 C10 C9 C5 0.0(11) . . . . ?
C12 C11 C10 C9 -0.3(11) . . . . ?
C12 C6 C7 C8 -177.2(7) . . . . ?
C5 C6 C7 C8 -1.4(11) . . . . ?
C5 C4 C3 C2 -177.0(8) . . . . ?
C5 C4 C3 C8 1.7(10) . . . . ?
C15 C11 C12 C6 179.6(7) 3_666 . . . ?
C15 C11 C12 C13 1.6(11) 3_666 . . . ?
C15 C11 C10 C9 178.8(8) 3_666 . . . ?
C15 C15 C14 C13 1.2(13) 3_666 . . . ?
C15 C14 C13 C12 -0.6(11) . . . . ?
C6 C12 C13 C14 -178.8(7) . . . . ?
C6 C5 C4 S1 -179.9(6) . . . . ?
C6 C5 C4 C3 -0.8(11) . . . . ?
C6 C5 C9 C10 1.8(11) . . . . ?
C6 C7 C8 C3 2.4(10) . . . . ?
C4 S1 C1 C2 -3.2(15) . . . . ?
C4 C5 C6 C12 176.6(7) . . . . ?
C4 C5 C6 C7 0.5(10) . . . . ?
C4 C5 C9 C10 -178.1(7) . . . . ?
C4 C3 C2 C1 -4.5(15) . . . . ?
C4 C3 C8 C7 -2.5(9) . . . . ?
C13 C12 C6 C5 -179.0(7) . . . . ?
C13 C12 C6 C7 -3.3(11) . . . . ?
C3 C2 C1 S1 5.0(19) . . . . ?
C10 C11 C12 C6 -1.3(11) . . . . ?
C10 C11 C12 C13 -179.3(7) . . . . ?
C2 C3 C8 C7 175.8(10) . . . . ?
C1 S1 C4 C5 179.6(10) . . . . ?
C1 S1 C4 C3 0.3(9) . . . . ?
C9 C5 C6 C12 -3.3(10) . . . . ?
C9 C5 C6 C7 -179.4(7) . . . . ?
C9 C5 C4 S1 0.0(11) . . . . ?
C9 C5 C4 C3 179.1(7) . . . . ?
C8 C3 C2 C1 177.0(11) . . . . ?
S1A C4A C3A C2A -3.9(19) . . . . ?
S1A C4A C3A C8A -178.5(9) . . . . ?
C11A C12A C6A C5A -5.7(19) . . . . ?
C11A C12A C6A C7A 178.8(14) . . . . ?
C11A C12A C13A C14A 0(2) . . . . ?
C11A C15A C14A C13A 176.1(12) 3_666 . . . ?
C11A C10A C9A C5A 4.4(18) . . . . ?
C12A C11A C10A C9A -3.2(19) . . . . ?
C12A C6A C7A C8A 177.2(12) . . . . ?
C5A C6A C7A C8A 2(2) . . . . ?
C5A C4A C3A C2A 170.6(17) . . . . ?
C5A C4A C3A C8A -4.0(19) . . . . ?
C15A C11A C12A C6A 179.2(13) 3_666 . . . ?
C15A C11A C12A C13A -4(2) 3_666 . . . ?
C15A C11A C10A C9A -178.4(12) 3_666 . . . ?
C15A C15A C14A C13A -3(2) 3_666 . . . ?
C15A C14A C13A C12A 3.6(19) . . . . ?
C6A C12A C13A C14A 177.0(12) . . . . ?
C6A C5A C4A S1A 178.5(9) . . . . ?
C6A C5A C4A C3A 4.7(19) . . . . ?
C6A C5A C9A C10A -6.8(19) . . . . ?
C6A C7A C8A C3A -1(2) . . . . ?
C4A S1A C1A C2A 4(2) . . . . ?
C4A C5A C6A C12A -179.3(11) . . . . ?
C4A C5A C6A C7A -3.4(18) . . . . ?
C4A C5A C9A C10A -179.9(12) . . . . ?
C4A C3A C2A C1A 6(3) . . . . ?
C4A C3A C8A C7A 2.1(19) . . . . ?
C13A C12A C6A C5A 177.4(12) . . . . ?
C13A C12A C6A C7A 2(2) . . . . ?
C3A C2A C1A S1A -6(3) . . . . ?
C10A C11A C12A C6A 4(2) . . . . ?
C10A C11A C12A C13A -179.3(12) . . . . ?
C2A C3A C8A C7A -171(2) . . . . ?
C1A S1A C4A C5A -174.1(14) . . . . ?
C1A S1A C4A C3A 0.4(14) . . . . ?
C9A C5A C6A C12A 7.3(19) . . . . ?
C9A C5A C6A C7A -176.9(14) . . . . ?
C9A C5A C4A S1A -7.8(17) . . . . ?
C9A C5A C4A C3A 178.4(13) . . . . ?
C8A C3A C2A C1A 179.8(19) . . . . ?

_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 4.305
_oxdiff_exptl_absorpt_empirical_full_min 0.362
_exptl_crystal_recrystallization_method Sublimation
