# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2417361'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H4 S2'
_chemical_formula_sum            'C10 H4 S2'
_chemical_formula_weight         188.25
_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 0.0033 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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0360(7)
_cell_length_b                   9.2577(4)
_cell_length_c                   12.7472(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.591(6)
_cell_angle_gamma                90
_cell_volume                     1481.77(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    143.15
_cell_measurement_theta_max      31.3640
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.409
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      143.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  77.00   0.50    4.65    --   12.67  20.00  59.00  112
  2  ω    -86.00 -61.00   0.50    4.65    --  -11.26 179.00  90.00   50
  3  ω    -47.00  35.00   0.50    4.65    --   12.67 -20.00-107.00  164
  4  ω    -42.00  24.00   0.50    4.65    --   12.67 -57.00-150.00  132
  5  ω     17.00  52.00   0.50    4.65    --   12.67 -99.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154330000
_diffrn_orient_matrix_UB_12      0.0187975000
_diffrn_orient_matrix_UB_13      0.0475508000
_diffrn_orient_matrix_UB_21      -0.0542875000
_diffrn_orient_matrix_UB_22      -0.0082115000
_diffrn_orient_matrix_UB_23      -0.0290047000
_diffrn_orient_matrix_UB_31      0.0020747000
_diffrn_orient_matrix_UB_32      -0.0737876000
_diffrn_orient_matrix_UB_33      0.0153786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1688
_reflns_number_total             2006
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.072
_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)+(0.0469P)²+0.8743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H008), C1(H00A), C6(H00B), C10(H00C)
;
_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
S001 S 0.44078(4) 0.82438(4) 0.46536(4) 0.02354(13) Uani 1 1 d . . . . .
S002 S 0.29353(4) 0.20673(5) 0.31879(4) 0.02559(13) Uani 1 1 d . . . . .
C003 C 0.43383(12) 0.58774(15) 0.35325(12) 0.0156(3) Uani 1 1 d . . . . .
C004 C 0.40662(12) 0.44085(16) 0.32639(12) 0.0163(3) Uani 1 1 d . . . . .
C005 C 0.48759(12) 0.69357(16) 0.30323(13) 0.0169(3) Uani 1 1 d . . . . .
C006 C 0.44963(13) 0.33567(16) 0.26586(13) 0.0174(3) Uani 1 1 d . . . . .
C007 C 0.39711(13) 0.64851(17) 0.43757(13) 0.0190(3) Uani 1 1 d . . . . .
C008 C 0.32477(13) 0.57928(18) 0.48571(14) 0.0222(3) Uani 1 1 d . . . . .
H008 H 0.303649 0.623662 0.543806 0.027 Uiso 1 1 calc R U . . .
C009 C 0.32695(13) 0.37935(17) 0.36817(14) 0.0199(3) Uani 1 1 d . . . . .
C00A C 0.49975(13) 0.82102(16) 0.36063(14) 0.0209(3) Uani 1 1 d . . . . .
H00A H 0.537932 0.900997 0.343463 0.025 Uiso 1 1 calc R U . . .
C00B C 0.28576(13) 0.44730(18) 0.44714(14) 0.0229(3) Uani 1 1 d . . . . .
H00B H 0.231858 0.401995 0.472973 0.027 Uiso 1 1 calc R U . . .
C00C C 0.39162(14) 0.20957(17) 0.25294(14) 0.0224(3) Uani 1 1 d . . . . .
H00C H 0.405043 0.130644 0.210870 0.027 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
S001 C007 1.7297(16) . ?
S001 C00A 1.7105(17) . ?
S002 C009 1.7299(16) . ?
S002 C00C 1.7081(18) . ?
C003 C004 1.424(2) . ?
C003 C005 1.448(2) . ?
C003 C007 1.406(2) . ?
C004 C006 1.446(2) . ?
C004 C009 1.408(2) . ?
C005 C005 1.477(3) 2_655 ?
C005 C00A 1.375(2) . ?
C006 C006 1.474(3) 2_655 ?
C006 C00C 1.376(2) . ?
C007 C008 1.410(2) . ?
C008 H008 0.9500 . ?
C008 C00B 1.363(2) . ?
C009 C00B 1.410(2) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9500 . ?
C00C H00C 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
C00A S001 C007 90.87(8) . . ?
C00C S002 C009 90.91(8) . . ?
C004 C003 C005 131.23(14) . . ?
C007 C003 C004 116.86(14) . . ?
C007 C003 C005 111.73(13) . . ?
C003 C004 C006 131.62(14) . . ?
C009 C004 C003 117.17(14) . . ?
C009 C004 C006 111.14(13) . . ?
C003 C005 C005 130.97(11) . 2_655 ?
C00A C005 C003 110.27(14) . . ?
C00A C005 C005 117.81(10) . 2_655 ?
C004 C006 C006 130.40(11) . 2_655 ?
C00C C006 C004 110.83(14) . . ?
C00C C006 C006 117.93(11) . 2_655 ?
C003 C007 S001 111.85(12) . . ?
C003 C007 C008 123.76(15) . . ?
C008 C007 S001 124.09(13) . . ?
C007 C008 H008 120.7 . . ?
C00B C008 C007 118.60(15) . . ?
C00B C008 H008 120.7 . . ?
C004 C009 S002 112.03(12) . . ?
C004 C009 C00B 123.41(15) . . ?
C00B C009 S002 124.40(12) . . ?
S001 C00A H00A 122.6 . . ?
C005 C00A S001 114.79(12) . . ?
C005 C00A H00A 122.6 . . ?
C008 C00B C009 118.73(15) . . ?
C008 C00B H00B 120.6 . . ?
C009 C00B H00B 120.6 . . ?
S002 C00C H00C 122.8 . . ?
C006 C00C S002 114.46(13) . . ?
C006 C00C H00C 122.8 . . ?

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
S001 C007 C008 C00B 171.66(13) . . . . ?
S002 C009 C00B C008 174.84(13) . . . . ?
C003 C004 C006 C006 15.9(3) . . . 2_655 ?
C003 C004 C006 C00C -174.97(16) . . . . ?
C003 C004 C009 S002 174.36(11) . . . . ?
C003 C004 C009 C00B -10.1(2) . . . . ?
C003 C005 C00A S001 -4.80(18) . . . . ?
C003 C007 C008 C00B -1.6(3) . . . . ?
C004 C003 C005 C005 13.9(3) . . . 2_655 ?
C004 C003 C005 C00A -177.69(16) . . . . ?
C004 C003 C007 S001 177.38(11) . . . . ?
C004 C003 C007 C008 -8.6(2) . . . . ?
C004 C006 C00C S002 -4.56(18) . . . . ?
C004 C009 C00B C008 -0.2(3) . . . . ?
C005 C003 C004 C006 22.3(3) . . . . ?
C005 C003 C004 C009 -160.87(16) . . . . ?
C005 C003 C007 S001 -6.92(17) . . . . ?
C005 C003 C007 C008 167.09(15) . . . . ?
C005 C005 C00A S001 165.29(15) 2_655 . . . ?
C006 C004 C009 S002 -8.21(17) . . . . ?
C006 C004 C009 C00B 167.34(15) . . . . ?
C006 C006 C00C S002 166.06(15) 2_655 . . . ?
C007 S001 C00A C005 0.80(14) . . . . ?
C007 C003 C004 C006 -162.99(16) . . . . ?
C007 C003 C004 C009 13.8(2) . . . . ?
C007 C003 C005 C005 -160.96(18) . . . 2_655 ?
C007 C003 C005 C00A 7.41(19) . . . . ?
C007 C008 C00B C009 6.0(2) . . . . ?
C009 S002 C00C C006 -0.07(14) . . . . ?
C009 C004 C006 C006 -161.02(19) . . . 2_655 ?
C009 C004 C006 C00C 8.08(19) . . . . ?
C00A S001 C007 C003 3.60(13) . . . . ?
C00A S001 C007 C008 -170.39(15) . . . . ?
C00C S002 C009 C004 4.85(13) . . . . ?
C00C S002 C009 C00B -170.65(16) . . . . ?

_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 1.102
_oxdiff_exptl_absorpt_empirical_full_min 0.939
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2417362'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-12-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 S6'
_chemical_formula_sum            'C20 H12 S6'
_chemical_formula_weight         444.66
_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 0.0033 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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.9881(3)
_cell_length_b                   11.6422(3)
_cell_length_c                   22.2132(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.097(2)
_cell_angle_gamma                90
_cell_volume                     3615.05(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10009
_cell_measurement_temperature    143.15
_cell_measurement_theta_max      29.8770
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.743
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      143.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.803
_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  72.00   0.50    0.30    --   -7.01  19.00 -60.00  222
  2  ω      4.00  30.00   0.50    0.30    --   -7.01  49.00-102.00   52
  3  ω     -3.00  32.00   0.50    0.30    --   -7.01 -99.00-180.00   70
  4  ω     -5.00  24.00   0.50    0.30    --   -7.01 -99.00 -30.00   58
  5  ω    -80.00  14.00   0.50    0.30    --   -7.01 -49.00 109.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0142625000
_diffrn_orient_matrix_UB_12      -0.0364837000
_diffrn_orient_matrix_UB_13      0.0242763000
_diffrn_orient_matrix_UB_21      -0.0480266000
_diffrn_orient_matrix_UB_22      -0.0024879000
_diffrn_orient_matrix_UB_23      0.0091466000
_diffrn_orient_matrix_UB_31      -0.0082293000
_diffrn_orient_matrix_UB_32      -0.0487263000
_diffrn_orient_matrix_UB_33      -0.0186255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3693
_reflns_number_total             4149
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.051
_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)+(0.0344P)²+2.9887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_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
S6 S 0.50717(3) 0.87641(3) 0.27011(2) 0.01892(9) Uani 1 1 d . . . . .
S1 S 0.37269(3) 0.81538(3) 0.53624(2) 0.02028(10) Uani 1 1 d . . . . .
S5 S 0.37089(3) 0.71215(3) 0.19391(2) 0.02164(10) Uani 1 1 d . . . . .
S4 S 0.23611(3) 0.50260(3) 0.22101(2) 0.02218(10) Uani 1 1 d . . . . .
S2 S 0.37776(3) 0.54900(3) 0.55934(2) 0.02186(10) Uani 1 1 d . . . . .
S3 S 0.37833(3) 0.32617(3) 0.47895(2) 0.02336(10) Uani 1 1 d . . . . .
C12 C 0.34629(10) 0.61006(12) 0.29808(7) 0.0163(3) Uani 1 1 d . . . . .
C16 C 0.43726(11) 0.77383(12) 0.36336(6) 0.0157(3) Uani 1 1 d . . . . .
C8 C 0.35113(10) 0.46664(13) 0.38844(7) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.40516(11) 0.70936(12) 0.31104(6) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.31391(11) 0.50916(12) 0.32958(7) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.37328(10) 0.53621(12) 0.44080(7) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.40115(10) 0.76258(12) 0.42442(6) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.38057(10) 0.65655(13) 0.45529(7) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.31679(11) 0.60977(13) 0.23812(7) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.50083(11) 0.85883(12) 0.34775(7) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.24683(11) 0.44957(13) 0.29454(7) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.39057(11) 0.85589(13) 0.46198(7) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.37319(11) 0.67334(13) 0.51647(7) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.43056(11) 0.76273(12) 0.25826(6) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.35971(11) 0.35130(13) 0.40221(7) 0.0203(3) Uani 1 1 d . . . . .
C20 C 0.56876(12) 0.92734(14) 0.38697(7) 0.0238(3) Uani 1 1 d . . . . .
H20A H 0.633833 0.918432 0.372724 0.036 Uiso 1 1 calc R U . . .
H20B H 0.566441 0.899891 0.428594 0.036 Uiso 1 1 calc R U . . .
H20C H 0.550522 1.008581 0.385274 0.036 Uiso 1 1 calc R U . . .
C17 C 0.38028(12) 0.98077(13) 0.44655(7) 0.0228(3) Uani 1 1 d . . . . .
H17A H 0.322249 1.011200 0.464147 0.034 Uiso 1 1 calc R U . . .
H17B H 0.375722 0.989775 0.402674 0.034 Uiso 1 1 calc R U . . .
H17C H 0.436134 1.022944 0.462742 0.034 Uiso 1 1 calc R U . . .
C5 C 0.38001(11) 0.47078(13) 0.49290(7) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.17826(12) 0.35692(14) 0.31136(8) 0.0263(4) Uani 1 1 d . . . . .
H19A H 0.113287 0.378469 0.297748 0.039 Uiso 1 1 calc R U . . .
H19B H 0.180593 0.347081 0.355207 0.039 Uiso 1 1 calc R U . . .
H19C H 0.196109 0.284664 0.292123 0.039 Uiso 1 1 calc R U . . .
C18 C 0.36371(13) 0.24847(13) 0.36154(8) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.421949 0.204426 0.371267 0.040 Uiso 1 1 calc R U . . .
H18B H 0.364237 0.273967 0.319510 0.040 Uiso 1 1 calc R U . . .
H18C H 0.307546 0.199923 0.367311 0.040 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
S6 C15 1.7423(15) . ?
S6 C13 1.7171(15) . ?
S1 C1 1.7425(15) . ?
S1 C3 1.7111(15) . ?
S5 C11 1.7355(16) . ?
S5 C13 1.7319(15) . ?
S4 C11 1.7157(16) . ?
S4 C9 1.7475(16) . ?
S2 C3 1.7326(15) . ?
S2 C5 1.7354(16) . ?
S3 C7 1.7396(16) . ?
S3 C5 1.7119(16) . ?
C12 C14 1.442(2) . ?
C12 C10 1.448(2) . ?
C12 C11 1.380(2) . ?
C16 C14 1.441(2) . ?
C16 C2 1.470(2) . ?
C16 C15 1.383(2) . ?
C8 C10 1.475(2) . ?
C8 C6 1.442(2) . ?
C8 C7 1.381(2) . ?
C14 C13 1.385(2) . ?
C10 C9 1.384(2) . ?
C6 C4 1.440(2) . ?
C6 C5 1.386(2) . ?
C2 C4 1.4463(19) . ?
C2 C1 1.381(2) . ?
C4 C3 1.381(2) . ?
C15 C20 1.496(2) . ?
C9 C19 1.500(2) . ?
C1 C17 1.499(2) . ?
C7 C18 1.502(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C13 S6 C15 90.40(7) . . ?
C3 S1 C1 90.95(7) . . ?
C13 S5 C11 88.48(7) . . ?
C11 S4 C9 90.95(7) . . ?
C3 S2 C5 88.42(7) . . ?
C5 S3 C7 90.72(7) . . ?
C14 C12 C10 137.73(14) . . ?
C11 C12 C14 110.06(13) . . ?
C11 C12 C10 112.12(13) . . ?
C14 C16 C2 126.16(13) . . ?
C15 C16 C14 110.77(13) . . ?
C15 C16 C2 122.73(13) . . ?
C6 C8 C10 125.80(13) . . ?
C7 C8 C10 123.20(13) . . ?
C7 C8 C6 110.67(14) . . ?
C16 C14 C12 137.48(13) . . ?
C13 C14 C12 110.68(13) . . ?
C13 C14 C16 111.53(13) . . ?
C12 C10 C8 126.44(13) . . ?
C9 C10 C12 110.64(13) . . ?
C9 C10 C8 122.72(13) . . ?
C4 C6 C8 137.58(14) . . ?
C5 C6 C8 111.78(13) . . ?
C5 C6 C4 110.23(13) . . ?
C4 C2 C16 126.47(13) . . ?
C1 C2 C16 122.36(13) . . ?
C1 C2 C4 110.94(13) . . ?
C6 C4 C2 137.56(13) . . ?
C3 C4 C6 110.52(13) . . ?
C3 C4 C2 111.67(13) . . ?
S4 C11 S5 132.14(9) . . ?
C12 C11 S5 115.04(12) . . ?
C12 C11 S4 112.75(12) . . ?
C16 C15 S6 112.88(11) . . ?
C16 C15 C20 129.50(14) . . ?
C20 C15 S6 117.36(11) . . ?
C10 C9 S4 112.45(12) . . ?
C10 C9 C19 130.34(15) . . ?
C19 C9 S4 116.95(12) . . ?
C2 C1 S1 112.42(11) . . ?
C2 C1 C17 129.50(14) . . ?
C17 C1 S1 117.58(11) . . ?
S1 C3 S2 131.82(9) . . ?
C4 C3 S1 112.99(11) . . ?
C4 C3 S2 114.84(11) . . ?
S6 C13 S5 131.90(9) . . ?
C14 C13 S6 113.22(11) . . ?
C14 C13 S5 114.54(11) . . ?
C8 C7 S3 112.90(12) . . ?
C8 C7 C18 130.27(15) . . ?
C18 C7 S3 116.60(11) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S3 C5 S2 132.03(9) . . ?
C6 C5 S2 114.77(12) . . ?
C6 C5 S3 112.91(12) . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C12 C14 C13 S6 -176.03(10) . . . . ?
C12 C14 C13 S5 9.92(17) . . . . ?
C12 C10 C9 S4 8.63(16) . . . . ?
C12 C10 C9 C19 -165.19(15) . . . . ?
C16 C14 C13 S6 9.24(17) . . . . ?
C16 C14 C13 S5 -164.81(10) . . . . ?
C16 C2 C4 C6 -10.0(3) . . . . ?
C16 C2 C4 C3 163.49(15) . . . . ?
C16 C2 C1 S1 -166.50(12) . . . . ?
C16 C2 C1 C17 22.0(3) . . . . ?
C8 C10 C9 S4 -166.50(11) . . . . ?
C8 C10 C9 C19 19.7(2) . . . . ?
C8 C6 C4 C2 -26.6(3) . . . . ?
C8 C6 C4 C3 159.91(17) . . . . ?
C8 C6 C5 S2 -165.25(11) . . . . ?
C8 C6 C5 S3 9.31(17) . . . . ?
C14 C12 C10 C8 -12.7(3) . . . . ?
C14 C12 C10 C9 172.41(17) . . . . ?
C14 C12 C11 S5 9.08(16) . . . . ?
C14 C12 C11 S4 -173.49(10) . . . . ?
C14 C16 C2 C4 43.1(2) . . . . ?
C14 C16 C2 C1 -142.89(16) . . . . ?
C14 C16 C15 S6 9.67(17) . . . . ?
C14 C16 C15 C20 -164.20(15) . . . . ?
C10 C12 C14 C16 -22.8(3) . . . . ?
C10 C12 C14 C13 164.43(17) . . . . ?
C10 C12 C11 S5 -168.17(10) . . . . ?
C10 C12 C11 S4 9.26(16) . . . . ?
C10 C8 C6 C4 -9.0(3) . . . . ?
C10 C8 C6 C5 162.59(14) . . . . ?
C10 C8 C7 S3 -165.77(11) . . . . ?
C10 C8 C7 C18 20.0(3) . . . . ?
C6 C8 C10 C12 43.3(2) . . . . ?
C6 C8 C10 C9 -142.41(15) . . . . ?
C6 C8 C7 S3 8.01(17) . . . . ?
C6 C8 C7 C18 -166.16(16) . . . . ?
C6 C4 C3 S1 -175.61(11) . . . . ?
C6 C4 C3 S2 10.29(17) . . . . ?
C2 C16 C14 C12 -11.3(3) . . . . ?
C2 C16 C14 C13 161.41(14) . . . . ?
C2 C16 C15 S6 -164.00(12) . . . . ?
C2 C16 C15 C20 22.1(3) . . . . ?
C2 C4 C3 S1 9.08(17) . . . . ?
C2 C4 C3 S2 -165.03(11) . . . . ?
C4 C6 C5 S2 8.73(17) . . . . ?
C4 C6 C5 S3 -176.72(11) . . . . ?
C4 C2 C1 S1 8.38(17) . . . . ?
C4 C2 C1 C17 -163.13(16) . . . . ?
C11 S5 C13 S6 -176.79(12) . . . . ?
C11 S5 C13 C14 -4.14(12) . . . . ?
C11 S4 C9 C10 -3.07(12) . . . . ?
C11 S4 C9 C19 171.64(12) . . . . ?
C11 C12 C14 C16 160.96(17) . . . . ?
C11 C12 C14 C13 -11.78(18) . . . . ?
C11 C12 C10 C8 163.46(14) . . . . ?
C11 C12 C10 C9 -11.44(18) . . . . ?
C15 S6 C13 S5 169.51(12) . . . . ?
C15 S6 C13 C14 -3.21(12) . . . . ?
C15 C16 C14 C12 175.30(17) . . . . ?
C15 C16 C14 C13 -12.00(18) . . . . ?
C15 C16 C2 C4 -144.27(16) . . . . ?
C15 C16 C2 C1 29.8(2) . . . . ?
C9 S4 C11 S5 173.18(12) . . . . ?
C9 S4 C11 C12 -3.69(12) . . . . ?
C1 S1 C3 S2 169.12(13) . . . . ?
C1 S1 C3 C4 -3.69(13) . . . . ?
C1 C2 C4 C6 175.37(17) . . . . ?
C1 C2 C4 C3 -11.14(19) . . . . ?
C3 S1 C1 C2 -2.91(12) . . . . ?
C3 S1 C1 C17 169.71(13) . . . . ?
C3 S2 C5 S3 -175.87(13) . . . . ?
C3 S2 C5 C6 -2.63(12) . . . . ?
C13 S6 C15 C16 -3.92(12) . . . . ?
C13 S6 C15 C20 170.76(13) . . . . ?
C13 S5 C11 S4 -179.91(13) . . . . ?
C13 S5 C11 C12 -3.10(12) . . . . ?
C7 S3 C5 S2 169.30(12) . . . . ?
C7 S3 C5 C6 -4.04(13) . . . . ?
C7 C8 C10 C12 -143.91(15) . . . . ?
C7 C8 C10 C9 30.4(2) . . . . ?
C7 C8 C6 C4 177.40(17) . . . . ?
C7 C8 C6 C5 -11.00(18) . . . . ?
C5 S2 C3 S1 -177.33(13) . . . . ?
C5 S2 C3 C4 -4.61(13) . . . . ?
C5 S3 C7 C8 -2.48(13) . . . . ?
C5 S3 C7 C18 172.55(13) . . . . ?
C5 C6 C4 C2 161.76(17) . . . . ?
C5 C6 C4 C3 -11.78(18) . . . . ?

_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 1.081
_oxdiff_exptl_absorpt_empirical_full_min 0.926
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2417363'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H8 S2)'
_chemical_formula_sum            'C24 H16 S4'
_chemical_formula_weight         432.61
_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 0.0033 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'
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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.0579(5)
_cell_length_b                   7.6145(3)
_cell_length_c                   21.3949(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.709(4)
_cell_angle_gamma                90
_cell_volume                     1891.00(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    143.15
_cell_measurement_theta_max      28.7230
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.580
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_temperature      143.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  18.00   0.50   20.00    --   -6.93  96.00 -88.00  126
  2  ω    -27.00  -2.00   0.50   20.00    --    8.33  96.00 -88.00   50
  3  ω    -29.00  60.00   0.50   20.00    --   -6.93  57.00-180.00  178
  4  ω    -14.00  15.00   0.50   20.00    --   -6.93 -57.00  60.00   58
  5  ω    -11.00  16.00   0.50   20.00    --    8.33 -96.00 162.00   54
  6  ω    -80.00 -17.00   0.50   20.00    --   -6.93 -57.00  60.00  126
  7  ω    -11.00  25.00   0.50   20.00    --   -6.93 -99.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357698000
_diffrn_orient_matrix_UB_12      -0.0702011000
_diffrn_orient_matrix_UB_13      -0.0153980000
_diffrn_orient_matrix_UB_21      0.0494789000
_diffrn_orient_matrix_UB_22      -0.0517999000
_diffrn_orient_matrix_UB_23      0.0014776000
_diffrn_orient_matrix_UB_31      -0.0017310000
_diffrn_orient_matrix_UB_32      -0.0325840000
_diffrn_orient_matrix_UB_33      0.0307994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                3319
_reflns_number_total             4323
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.118
_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)+(0.0518P)²+13.3756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2093
_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:
 C18(H18), C5(H5), C6(H6), C17(H17)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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
S2 S 0.45706(10) 0.37615(19) 0.61638(6) 0.0244(3) Uani 1 1 d . . . . .
S4 S 0.40862(11) -0.1219(2) 0.61297(6) 0.0291(3) Uani 1 1 d . . . . .
S1 S 0.58458(10) 0.7404(2) 0.88260(6) 0.0261(3) Uani 1 1 d . . . . .
S3 S 0.54636(10) 0.2390(2) 0.87972(6) 0.0286(3) Uani 1 1 d . . . . .
C2 C 0.7338(4) 0.6040(7) 0.8291(2) 0.0183(9) Uani 1 1 d . . . . .
C3 C 0.6225(4) 0.5892(7) 0.7819(2) 0.0183(9) Uani 1 1 d . . . . .
C9 C 0.6580(4) 0.5104(7) 0.6704(2) 0.0206(10) Uani 1 1 d . . . . .
C20 C 0.3756(4) 0.0231(7) 0.7156(2) 0.0224(10) Uani 1 1 d . . . . .
C15 C 0.4091(4) 0.0865(7) 0.7806(2) 0.0184(9) Uani 1 1 d . . . . .
C14 C 0.3442(4) 0.1037(7) 0.8284(2) 0.0208(10) Uani 1 1 d . . . . .
C1 C 0.7261(4) 0.6954(7) 0.8836(2) 0.0235(11) Uani 1 1 d . . . . .
C18 C 0.5808(4) 0.0061(8) 0.7174(2) 0.0269(11) Uani 1 1 d . . . . .
H18 H 0.638312 -0.034455 0.698040 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4158(4) 0.6046(8) 0.7775(2) 0.0270(11) Uani 1 1 d . . . . .
H5 H 0.357275 0.644210 0.796220 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3885(4) 0.5113(8) 0.7211(2) 0.0270(11) Uani 1 1 d . . . . .
H6 H 0.311697 0.472921 0.702275 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5914(4) 0.5249(7) 0.7172(2) 0.0217(10) Uani 1 1 d . . . . .
C17 C 0.6104(4) 0.0998(8) 0.7740(2) 0.0268(11) Uani 1 1 d . . . . .
H17 H 0.687287 0.138751 0.792001 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8190(4) 0.7617(8) 0.9401(2) 0.0316(13) Uani 1 1 d . . . . .
H11A H 0.809112 0.888216 0.945111 0.047 Uiso 1 1 calc R U . . .
H11B H 0.894383 0.739607 0.932482 0.047 Uiso 1 1 calc R U . . .
H11C H 0.814507 0.700830 0.979678 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5319(4) 0.6411(8) 0.8074(2) 0.0249(11) Uani 1 1 d . . . . .
C7 C 0.4762(4) 0.4729(7) 0.6914(2) 0.0210(10) Uani 1 1 d . . . . .
C21 C 0.2629(4) 0.0116(8) 0.6699(2) 0.0247(11) Uani 1 1 d . . . . .
C19 C 0.4642(4) -0.0289(7) 0.6885(2) 0.0211(10) Uani 1 1 d . . . . .
C12 C 0.6363(4) 0.3548(8) 0.5596(2) 0.0301(12) Uani 1 1 d . . . . .
H12A H 0.623638 0.227651 0.555592 0.045 Uiso 1 1 calc R U . . .
H12B H 0.718458 0.379891 0.566487 0.045 Uiso 1 1 calc R U . . .
H12C H 0.592092 0.412609 0.519652 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2684(4) -0.0747(8) 0.6141(2) 0.0295(12) Uani 1 1 d . . . . .
C10 C 0.5978(4) 0.4221(7) 0.6158(2) 0.0220(10) Uani 1 1 d . . . . .
C13 C 0.4062(4) 0.1978(8) 0.8817(2) 0.0284(12) Uani 1 1 d . . . . .
C16 C 0.5241(4) 0.1372(8) 0.8050(2) 0.0240(11) Uani 1 1 d . . . . .
C23 C 0.3693(5) 0.2696(11) 0.9380(3) 0.0458(18) Uani 1 1 d . . . . .
H23A H 0.407360 0.204007 0.977407 0.069 Uiso 1 1 calc R U . . .
H23B H 0.285573 0.258056 0.929510 0.069 Uiso 1 1 calc R U . . .
H23C H 0.390761 0.393859 0.944078 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1746(5) -0.1369(11) 0.5575(3) 0.0451(17) Uani 1 1 d . . . . .
H24A H 0.179753 -0.074945 0.518216 0.068 Uiso 1 1 calc R U . . .
H24B H 0.099643 -0.113186 0.565328 0.068 Uiso 1 1 calc R U . . .
H24C H 0.182940 -0.263459 0.551726 0.068 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
S2 C7 1.724(5) . ?
S2 C10 1.735(5) . ?
S4 C19 1.725(5) . ?
S4 C22 1.736(5) . ?
S1 C1 1.735(5) . ?
S1 C4 1.735(5) . ?
S3 C13 1.731(5) . ?
S3 C16 1.731(5) . ?
C2 C3 1.450(6) . ?
C2 C9 1.484(6) 2_656 ?
C2 C1 1.383(6) . ?
C3 C8 1.418(6) . ?
C3 C4 1.404(6) . ?
C9 C8 1.448(6) . ?
C9 C10 1.372(7) . ?
C20 C15 1.423(6) . ?
C20 C21 1.446(6) . ?
C20 C19 1.404(6) . ?
C15 C14 1.452(6) . ?
C15 C16 1.397(6) . ?
C14 C21 1.479(7) 2_556 ?
C14 C13 1.383(7) . ?
C1 C11 1.495(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.368(7) . ?
C18 C19 1.400(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(8) . ?
C5 C4 1.400(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(7) . ?
C8 C7 1.405(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.406(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C22 1.379(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.494(7) . ?
C22 C24 1.493(7) . ?
C13 C23 1.496(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C7 S2 C10 92.0(2) . . ?
C19 S4 C22 92.0(2) . . ?
C1 S1 C4 92.2(2) . . ?
C13 S3 C16 91.9(2) . . ?
C3 C2 C9 127.9(4) . 2_656 ?
C1 C2 C3 111.5(4) . . ?
C1 C2 C9 119.7(4) . 2_656 ?
C8 C3 C2 131.1(4) . . ?
C4 C3 C2 112.2(4) . . ?
C4 C3 C8 116.7(4) . . ?
C8 C9 C2 127.5(4) . 2_656 ?
C10 C9 C2 120.2(4) . 2_656 ?
C10 C9 C8 111.2(4) . . ?
C15 C20 C21 130.4(4) . . ?
C19 C20 C15 116.9(4) . . ?
C19 C20 C21 112.6(4) . . ?
C20 C15 C14 130.9(4) . . ?
C16 C15 C20 116.7(4) . . ?
C16 C15 C14 112.4(4) . . ?
C15 C14 C21 128.0(4) . 2_556 ?
C13 C14 C15 110.8(4) . . ?
C13 C14 C21 120.4(4) . 2_556 ?
C2 C1 S1 112.3(3) . . ?
C2 C1 C11 130.1(4) . . ?
C11 C1 S1 117.6(4) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(4) . . ?
C19 C18 H18 120.7 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.7(4) . . ?
C4 C5 H5 120.6 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(4) . . ?
C7 C6 H6 120.7 . . ?
C3 C8 C9 130.7(4) . . ?
C7 C8 C3 116.9(4) . . ?
C7 C8 C9 112.3(4) . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.3(4) . . ?
C16 C17 H17 120.8 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C4 S1 110.8(3) . . ?
C5 C4 S1 125.4(4) . . ?
C5 C4 C3 123.6(5) . . ?
C6 C7 S2 125.6(4) . . ?
C6 C7 C8 123.3(5) . . ?
C8 C7 S2 110.8(3) . . ?
C20 C21 C14 128.4(5) . 2_556 ?
C22 C21 C20 110.9(4) . . ?
C22 C21 C14 119.6(4) . 2_556 ?
C20 C19 S4 110.9(3) . . ?
C18 C19 S4 125.5(4) . . ?
C18 C19 C20 123.4(5) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C21 C22 S4 112.7(4) . . ?
C21 C22 C24 130.5(5) . . ?
C24 C22 S4 116.7(4) . . ?
C9 C10 S2 112.7(3) . . ?
C9 C10 C12 130.2(4) . . ?
C12 C10 S2 117.0(4) . . ?
C14 C13 S3 112.7(4) . . ?
C14 C13 C23 129.9(5) . . ?
C23 C13 S3 117.3(4) . . ?
C15 C16 S3 111.1(3) . . ?
C15 C16 C17 123.7(5) . . ?
C17 C16 S3 125.2(4) . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C2 C3 C8 C9 -24.2(10) . . . . ?
C2 C3 C8 C7 159.2(5) . . . . ?
C2 C3 C4 S1 10.0(6) . . . . ?
C2 C3 C4 C5 -165.6(5) . . . . ?
C2 C9 C8 C3 -18.8(9) 2_656 . . . ?
C2 C9 C8 C7 157.9(5) 2_656 . . . ?
C2 C9 C10 S2 -162.8(4) 2_656 . . . ?
C2 C9 C10 C12 20.4(9) 2_656 . . . ?
C3 C2 C1 S1 7.2(6) . . . . ?
C3 C2 C1 C11 -171.2(5) . . . . ?
C3 C8 C7 S2 -173.3(4) . . . . ?
C3 C8 C7 C6 12.1(8) . . . . ?
C9 C2 C3 C8 -19.1(9) 2_656 . . . ?
C9 C2 C3 C4 157.6(5) 2_656 . . . ?
C9 C2 C1 S1 -162.6(4) 2_656 . . . ?
C9 C2 C1 C11 19.1(9) 2_656 . . . ?
C9 C8 C7 S2 9.5(6) . . . . ?
C9 C8 C7 C6 -165.1(5) . . . . ?
C20 C15 C14 C21 20.6(9) . . . 2_556 ?
C20 C15 C14 C13 -170.4(5) . . . . ?
C20 C15 C16 S3 171.6(4) . . . . ?
C20 C15 C16 C17 -11.8(8) . . . . ?
C20 C21 C22 S4 -6.0(6) . . . . ?
C20 C21 C22 C24 171.7(6) . . . . ?
C15 C20 C21 C14 17.7(9) . . . 2_556 ?
C15 C20 C21 C22 -174.0(6) . . . . ?
C15 C20 C19 S4 174.1(4) . . . . ?
C15 C20 C19 C18 -11.2(8) . . . . ?
C15 C14 C13 S3 -8.1(6) . . . . ?
C15 C14 C13 C23 170.4(6) . . . . ?
C14 C15 C16 S3 -10.2(6) . . . . ?
C14 C15 C16 C17 166.3(5) . . . . ?
C14 C21 C22 S4 163.4(4) 2_556 . . . ?
C14 C21 C22 C24 -18.9(10) 2_556 . . . ?
C1 S1 C4 C3 -5.1(4) . . . . ?
C1 S1 C4 C5 170.5(5) . . . . ?
C1 C2 C3 C8 172.3(5) . . . . ?
C1 C2 C3 C4 -11.1(6) . . . . ?
C18 C17 C16 S3 174.9(4) . . . . ?
C18 C17 C16 C15 -1.2(8) . . . . ?
C5 C6 C7 S2 -173.2(4) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 C5 C4 S1 -173.9(4) . . . . ?
C6 C5 C4 C3 1.1(8) . . . . ?
C8 C3 C4 S1 -172.8(4) . . . . ?
C8 C3 C4 C5 11.5(8) . . . . ?
C8 C9 C10 S2 6.3(6) . . . . ?
C8 C9 C10 C12 -170.6(5) . . . . ?
C17 C18 C19 S4 172.0(4) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C4 S1 C1 C2 -1.3(4) . . . . ?
C4 S1 C1 C11 177.3(5) . . . . ?
C4 C3 C8 C9 159.2(5) . . . . ?
C4 C3 C8 C7 -17.3(7) . . . . ?
C4 C5 C6 C7 -7.2(8) . . . . ?
C7 S2 C10 C9 -0.8(4) . . . . ?
C7 S2 C10 C12 176.5(4) . . . . ?
C21 C20 C15 C14 23.5(10) . . . . ?
C21 C20 C15 C16 -158.7(6) . . . . ?
C21 C20 C19 S4 -9.2(6) . . . . ?
C21 C20 C19 C18 165.5(5) . . . . ?
C21 C14 C13 S3 161.9(4) 2_556 . . . ?
C21 C14 C13 C23 -19.6(10) 2_556 . . . ?
C19 S4 C22 C21 0.8(5) . . . . ?
C19 S4 C22 C24 -177.3(5) . . . . ?
C19 C20 C15 C14 -160.5(5) . . . . ?
C19 C20 C15 C16 17.3(7) . . . . ?
C19 C20 C21 C14 -158.5(5) . . . 2_556 ?
C19 C20 C21 C22 9.8(7) . . . . ?
C19 C18 C17 C16 8.1(8) . . . . ?
C22 S4 C19 C20 4.9(4) . . . . ?
C22 S4 C19 C18 -169.6(5) . . . . ?
C10 S2 C7 C6 169.3(5) . . . . ?
C10 S2 C7 C8 -5.0(4) . . . . ?
C10 C9 C8 C3 173.2(5) . . . . ?
C10 C9 C8 C7 -10.2(7) . . . . ?
C13 S3 C16 C15 4.8(4) . . . . ?
C13 S3 C16 C17 -171.7(5) . . . . ?
C16 S3 C13 C14 2.1(5) . . . . ?
C16 S3 C13 C23 -176.6(5) . . . . ?
C16 C15 C14 C21 -157.2(5) . . . 2_556 ?
C16 C15 C14 C13 11.8(7) . . . . ?

_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.829
