# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_01-3_DTA-I
_database_code_depnum_ccdc_archive 'CCDC 2173948'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H4 As I S2'
_chemical_formula_sum            'C8 H4 As I S2'
_chemical_formula_weight         366.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOAsS
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.2923(10)
_cell_length_b                   4.9794(4)
_cell_length_c                   28.3920(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.379(6)
_cell_angle_gamma                90
_cell_volume                     2020.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      31.6960
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.3569
1 -2 2 0.3627
-16 -2 -20 0.0757
16 2 20 0.0599
-3 7 -7 0.2388
-7 -3 -34 0.1075
-3 2 37 0.0732
7 -2 -36 0.1111

_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.148
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
-0.0000 -1.0000 2.0000 0.0152 -0.0795 0.1274
1.0000 -2.0000 2.0000 -0.0286 -0.1235 0.2649
-16.0208 -2.1283 -20.2552 0.6710 0.6041 0.4299
16.3842 1.7724 20.2071 -0.6872 -0.6187 -0.3807
-3.3010 6.8062 -7.1348 0.0907 0.4267 -0.8998
-7.0909 -2.7080 -33.7871 0.1700 0.7999 0.5755
-3.1515 2.3586 37.3157 0.3439 -0.7724 -0.5340
6.5858 -2.4145 -35.5390 -0.4994 0.6874 0.5274

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4142
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00   2.00   0.50    3.50    --   30.00  54.00 -90.00  146
  2  ω     21.00 111.00   0.50    3.50    --   30.00  54.00 -90.00  180
  3  ω    -14.00  69.00   0.50    3.50    --   30.00  54.00-150.00  166
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0481594000
_diffrn_orient_matrix_UB_12      -0.0043452000
_diffrn_orient_matrix_UB_13      0.0054231000
_diffrn_orient_matrix_UB_21      -0.0119576000
_diffrn_orient_matrix_UB_22      0.0320208000
_diffrn_orient_matrix_UB_23      -0.0237327000
_diffrn_orient_matrix_UB_31      -0.0012646000
_diffrn_orient_matrix_UB_32      -0.1387382000
_diffrn_orient_matrix_UB_33      -0.0056477000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed 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                1753
_reflns_number_total             2059
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.4617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0735
_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:
 C2(H2), C3(H3), C7(H7), C6(H6)
;
_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
I1 I 0.40445(2) 0.14300(8) 0.72420(2) 0.05072(13) Uani 1 1 d . . . . .
As1 As 0.28481(3) 0.44749(10) 0.67875(2) 0.03952(14) Uani 1 1 d . . . . .
S1 S 0.38191(10) 0.4250(3) 0.53435(5) 0.0526(3) Uani 1 1 d . . . . .
S2 S 0.19173(9) -0.0666(3) 0.56237(5) 0.0525(3) Uani 1 1 d . . . . .
C5 C 0.2224(3) 0.1653(9) 0.64188(17) 0.0399(10) Uani 1 1 d . . . . .
C1 C 0.3574(3) 0.5064(9) 0.62197(16) 0.0384(10) Uani 1 1 d . . . . .
C4 C 0.3256(3) 0.3488(9) 0.58556(15) 0.0379(10) Uani 1 1 d . . . . .
C8 C 0.2514(3) 0.1649(9) 0.59617(16) 0.0385(10) Uani 1 1 d . . . . .
C2 C 0.4271(3) 0.6896(10) 0.60885(18) 0.0451(11) Uani 1 1 d . . . . .
H2 H 0.455937 0.811065 0.629393 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4470(4) 0.6669(10) 0.56237(19) 0.0504(12) Uani 1 1 d . . . . .
H3 H 0.491222 0.771956 0.547496 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1278(4) -0.1606(11) 0.6097(2) 0.0570(14) Uani 1 1 d . . . . .
H7 H 0.081790 -0.292649 0.608211 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1510(3) -0.0221(10) 0.6503(2) 0.0487(12) Uani 1 1 d . . . . .
H6 H 0.123323 -0.048722 0.679287 0.058 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
I1 As1 2.6041(6) . ?
As1 C5 1.955(5) . ?
As1 C1 1.960(4) . ?
S1 C4 1.721(5) . ?
S1 C3 1.707(6) . ?
S2 C8 1.714(5) . ?
S2 C7 1.709(6) . ?
C5 C8 1.372(6) . ?
C5 C6 1.408(7) . ?
C1 C4 1.367(6) . ?
C1 C2 1.407(6) . ?
C4 C8 1.438(6) . ?
C2 C3 1.361(7) . ?
C7 C6 1.377(8) . ?

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
C5 As1 I1 97.63(13) . . ?
C5 As1 C1 84.89(19) . . ?
C1 As1 I1 98.09(13) . . ?
C3 S1 C4 91.3(2) . . ?
C7 S2 C8 90.7(2) . . ?
C8 C5 As1 111.3(3) . . ?
C8 C5 C6 113.4(4) . . ?
C6 C5 As1 135.1(4) . . ?
C4 C1 As1 111.3(3) . . ?
C4 C1 C2 113.4(4) . . ?
C2 C1 As1 135.0(4) . . ?
C1 C4 S1 111.0(3) . . ?
C1 C4 C8 116.1(4) . . ?
C8 C4 S1 132.8(3) . . ?
C5 C8 S2 111.9(3) . . ?
C5 C8 C4 116.0(4) . . ?
C4 C8 S2 132.1(4) . . ?
C3 C2 C1 111.6(5) . . ?
C2 C3 S1 112.7(4) . . ?
C6 C7 S2 113.5(4) . . ?
C7 C6 C5 110.5(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 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_03_DTA-CF3
_database_code_depnum_ccdc_archive 'CCDC 2173953'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 As F3 S2'
_chemical_formula_sum            'C15 H8 As F3 S2'
_chemical_formula_weight         384.25
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsSF
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   12.8863(18)
_cell_length_b                   5.7947(8)
_cell_length_c                   38.748(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2893.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.5520
_cell_measurement_theta_min      3.1550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (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    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            8695
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.154
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   0.25    1.50    --   30.00  54.00-150.00  100
  2  ω     61.00 112.00   0.25    1.50    --   30.00  54.00-150.00  204
  3  ω    -73.00  45.00   0.25    1.50    --   30.00  54.00  90.00  472
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0508745000
_diffrn_orient_matrix_UB_12      -0.0069575000
_diffrn_orient_matrix_UB_13      -0.0002557000
_diffrn_orient_matrix_UB_21      -0.0207449000
_diffrn_orient_matrix_UB_22      0.0168976000
_diffrn_orient_matrix_UB_23      -0.0108147000
_diffrn_orient_matrix_UB_31      0.0017826000
_diffrn_orient_matrix_UB_32      -0.0015280000
_diffrn_orient_matrix_UB_33      -0.1218437000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                4586
_reflns_number_total             5509
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.102(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.032
_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)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00W-F4 \\sim C00W-F3
 with sigma of 0.02
 C00W-F5 \\sim C00W-F1
 with sigma of 0.02
 C00W-F6 \\sim C00W-F2
 with sigma of 0.02
 F11-C014 \\sim F7-C014
 with sigma of 0.02
 F10-C014 \\sim F9-C014
 with sigma of 0.02
 F12-C014 \\sim F8-C014
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3, F2, F1, C00W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F11, F10, F12, C014
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C014
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F1, C00W, F2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F6, F5, C00W
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F3)=Sof(F1)=Sof(F2)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F7)=Sof(F9)=Sof(F8)=1-FVAR(2)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C25(H25), C24(H24), C7(H7), C6(H6), C13(H13), C11(H11),
 C10(H10), C12(H12), C5(H5), C8(H8), C19(H19), C21(H21), C20(H20), C22(H22)
5.b Fitted hexagon refined as free rotating group:
 C23(C28,C27,C26,C25,C24), C13(C11,C9,C10,C12,C14)
;
_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
As1 As -0.31154(7) 1.35364(14) 0.12353(2) 0.0483(2) Uani 1 1 d . . . . .
As2 As 0.04572(7) 1.85077(15) -0.12423(2) 0.0485(3) Uani 1 1 d . . . . .
S4 S -0.16675(17) 1.2894(5) 0.22420(7) 0.0520(6) Uani 1 1 d . . . . .
S3 S -0.3570(2) 1.7767(4) 0.21475(9) 0.0616(8) Uani 1 1 d . . . . .
S005 S -0.09900(17) 1.7912(5) -0.22487(7) 0.0532(6) Uani 1 1 d . . . . .
S006 S 0.09020(19) 2.2752(4) -0.21568(9) 0.0585(7) Uani 1 1 d . . . . .
C1 C -0.2216(7) 1.2551(14) 0.1612(3) 0.041(2) Uani 1 1 d . . . . .
C23 C -0.0564(4) 2.0235(10) -0.09703(14) 0.0457(19) Uani 1 1 d G . . . .
C28 C -0.0292(4) 2.2336(10) -0.08229(17) 0.056(3) Uani 1 1 d G . . . .
H28 H 0.034242 2.301390 -0.087645 0.068 Uiso 1 1 calc R U . . .
C27 C -0.0967(5) 2.3423(9) -0.05953(18) 0.062(3) Uani 1 1 d G . . . .
H27 H -0.078479 2.482938 -0.049666 0.074 Uiso 1 1 calc R U . . .
C26 C -0.1914(4) 2.2410(10) -0.05152(16) 0.055(3) Uani 1 1 d G . . . .
C25 C -0.2187(4) 2.0309(10) -0.06627(18) 0.062(2) Uani 1 1 d G . . . .
H25 H -0.282053 1.963056 -0.060911 0.074 Uiso 1 1 calc R U . . .
C24 C -0.1511(4) 1.9221(9) -0.08902(17) 0.056(2) Uani 1 1 d G . . . .
H24 H -0.169333 1.781505 -0.098890 0.068 Uiso 1 1 calc R U . . .
C18 C 0.0471(6) 2.0692(14) -0.1874(2) 0.042(2) Uani 1 1 d . . . . .
C7 C -0.1124(7) 1.0764(18) 0.1994(2) 0.053(2) Uani 1 1 d . . . . .
H7 H -0.063058 0.971984 0.207296 0.064 Uiso 1 1 calc R U . . .
C4 C -0.3131(6) 1.5720(15) 0.1860(3) 0.044(2) Uani 1 1 d . . . . .
C3 C -0.2401(6) 1.3860(15) 0.1903(2) 0.0402(18) Uani 1 1 d . . . . .
C16 C 0.0916(6) 2.0968(14) -0.1553(3) 0.0431(19) Uani 1 1 d . . . . .
C6 C -0.4258(7) 1.7835(18) 0.1538(3) 0.058(3) Uani 1 1 d . . . . .
H6 H -0.462551 1.827629 0.134200 0.069 Uiso 1 1 calc R U . . .
C13 C -0.1690(5) 1.8441(9) 0.05920(19) 0.066(3) Uani 1 1 d G . . . .
H13 H -0.187031 1.985046 0.049426 0.079 Uiso 1 1 calc R U . . .
C11 C -0.2366(4) 1.7349(10) 0.08187(18) 0.062(3) Uani 1 1 d G . . . .
H11 H -0.299981 1.802869 0.087263 0.074 Uiso 1 1 calc R U . . .
C9 C -0.2096(4) 1.5242(10) 0.09647(14) 0.0450(19) Uani 1 1 d G . . . .
C10 C -0.1150(5) 1.4227(9) 0.08841(17) 0.057(2) Uani 1 1 d G . . . .
H10 H -0.096922 1.281686 0.098184 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0473(4) 1.5318(11) 0.06574(18) 0.062(3) Uani 1 1 d G . . . .
H12 H 0.016029 1.463858 0.060348 0.074 Uiso 1 1 calc R U . . .
C14 C -0.0743(5) 1.7425(11) 0.05114(16) 0.053(3) Uani 1 1 d G . . . .
C5 C -0.1502(7) 1.0794(16) 0.1669(3) 0.052(2) Uani 1 1 d . . . . .
H5 H -0.130486 0.974156 0.150035 0.062 Uiso 1 1 calc R U . . .
C17 C -0.0256(6) 1.8835(14) -0.1906(2) 0.0420(19) Uani 1 1 d . . . . .
C2 C -0.3577(6) 1.5943(15) 0.1541(3) 0.048(2) Uani 1 1 d . . . . .
C8 C -0.4337(7) 1.8946(18) 0.1837(4) 0.066(3) Uani 1 1 d . . . . .
H8 H -0.476297 2.021976 0.187285 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1151(7) 1.5750(16) -0.1677(3) 0.050(2) Uani 1 1 d . . . . .
H19 H -0.133947 1.467605 -0.151039 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0426(7) 1.7546(16) -0.1624(3) 0.047(2) Uani 1 1 d . . . . .
C00W C -0.0037(9) 1.860(2) 0.0265(3) 0.072(2) Uani 1 1 d D . . . .
C21 C -0.1535(7) 1.5791(18) -0.2000(3) 0.053(2) Uani 1 1 d . . . . .
H21 H -0.204162 1.477788 -0.207945 0.064 Uiso 1 1 calc R U . . .
F11 F -0.2176(11) 2.496(5) -0.0058(6) 0.154(10) Uani 0.70(3) 1 d D . P A 3
C20 C 0.1613(7) 2.284(2) -0.1540(4) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.199670 2.324426 -0.134573 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1656(8) 2.3978(19) -0.1846(4) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.205582 2.529243 -0.188161 0.083 Uiso 1 1 calc R U . . .
F12 F -0.3292(11) 2.489(3) -0.0431(4) 0.104(5) Uani 0.70(3) 1 d D . P A 3
F10 F -0.317(2) 2.207(4) -0.0106(9) 0.175(13) Uani 0.70(3) 1 d D . P A 3
C014 C -0.2639(10) 2.349(2) -0.0266(4) 0.077(3) Uani 1 1 d D . . . .
F4 F -0.025(5) 2.073(4) 0.0218(11) 0.147(18) Uani 0.32(3) 1 d D . P B 1
F5 F 0.0918(18) 1.849(13) 0.0330(14) 0.17(2) Uani 0.32(3) 1 d D . P B 1
F6 F -0.017(3) 1.790(6) -0.0062(5) 0.093(10) Uani 0.32(3) 1 d D . P B 1
F3 F -0.0487(12) 1.968(5) 0.0026(6) 0.159(10) Uani 0.68(3) 1 d D . P B 2
F1 F 0.0567(11) 2.004(3) 0.0427(4) 0.098(5) Uani 0.68(3) 1 d D . P B 2
F2 F 0.0646(16) 1.710(3) 0.0128(6) 0.132(9) Uani 0.68(3) 1 d D . P B 2
F7 F -0.228(3) 2.325(6) 0.0049(6) 0.086(10) Uani 0.30(3) 1 d D . P A 4
F9 F -0.351(2) 2.262(10) -0.0224(14) 0.118(15) Uani 0.30(3) 1 d D . P A 4
F8 F -0.269(5) 2.571(5) -0.0300(16) 0.16(2) Uani 0.30(3) 1 d D . P A 4


_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
As1 C1 1.950(10) . ?
As1 C9 1.949(4) . ?
As1 C2 1.923(10) . ?
As2 C23 1.960(4) . ?
As2 C16 1.957(9) . ?
As2 C15 1.947(11) . ?
S4 C7 1.714(11) . ?
S4 C3 1.712(9) . ?
S3 C4 1.724(9) . ?
S3 C8 1.699(13) . ?
S005 C17 1.716(9) . ?
S005 C21 1.713(11) . ?
S006 C18 1.713(9) . ?
S006 C22 1.704(13) . ?
C1 C3 1.380(13) . ?
C1 C5 1.390(13) . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C014 1.481(13) . ?
C25 C24 1.3900 . ?
C18 C16 1.381(13) . ?
C18 C17 1.431(11) . ?
C7 C5 1.349(14) . ?
C4 C3 1.440(12) . ?
C4 C2 1.369(14) . ?
C16 C20 1.409(13) . ?
C6 C2 1.404(12) . ?
C6 C8 1.331(18) . ?
C13 C11 1.3900 . ?
C13 C14 1.3900 . ?
C11 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C12 1.3900 . ?
C12 C14 1.3900 . ?
C14 C00W 1.482(12) . ?
C17 C15 1.342(14) . ?
C19 C15 1.415(12) . ?
C19 C21 1.345(13) . ?
C00W F4 1.28(2) . ?
C00W F5 1.26(2) . ?
C00W F6 1.34(2) . ?
C00W F3 1.260(17) . ?
C00W F1 1.305(16) . ?
C00W F2 1.345(17) . ?
F11 C014 1.316(18) . ?
C20 C22 1.358(19) . ?
F12 C014 1.330(17) . ?
F10 C014 1.238(19) . ?
C014 F7 1.32(2) . ?
C014 F9 1.24(3) . ?
C014 F8 1.29(3) . ?

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
C9 As1 C1 98.7(3) . . ?
C2 As1 C1 86.3(4) . . ?
C2 As1 C9 99.9(3) . . ?
C16 As2 C23 99.3(3) . . ?
C15 As2 C23 99.3(3) . . ?
C15 As2 C16 85.3(4) . . ?
C3 S4 C7 91.8(4) . . ?
C8 S3 C4 90.6(5) . . ?
C21 S005 C17 90.8(5) . . ?
C22 S006 C18 91.3(6) . . ?
C3 C1 As1 110.4(6) . . ?
C3 C1 C5 112.8(9) . . ?
C5 C1 As1 136.6(8) . . ?
C28 C23 As2 119.9(3) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 As2 119.6(3) . . ?
C23 C28 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C014 121.3(7) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C014 118.6(7) . . ?
C24 C25 C26 120.0 . . ?
C25 C24 C23 120.0 . . ?
C16 C18 S006 111.1(6) . . ?
C16 C18 C17 115.9(8) . . ?
C17 C18 S006 132.9(8) . . ?
C5 C7 S4 111.5(8) . . ?
C3 C4 S3 130.8(8) . . ?
C2 C4 S3 112.4(7) . . ?
C2 C4 C3 116.8(9) . . ?
C1 C3 S4 110.6(7) . . ?
C1 C3 C4 115.4(9) . . ?
C4 C3 S4 134.0(7) . . ?
C18 C16 As2 110.1(6) . . ?
C18 C16 C20 112.7(9) . . ?
C20 C16 As2 137.0(9) . . ?
C8 C6 C2 114.7(11) . . ?
C11 C13 C14 120.0 . . ?
C9 C11 C13 120.0 . . ?
C11 C9 As1 119.7(3) . . ?
C10 C9 As1 119.8(3) . . ?
C10 C9 C11 120.0 . . ?
C9 C10 C12 120.0 . . ?
C14 C12 C10 120.0 . . ?
C13 C14 C00W 119.3(7) . . ?
C12 C14 C13 120.0 . . ?
C12 C14 C00W 120.7(7) . . ?
C7 C5 C1 113.4(9) . . ?
C18 C17 S005 131.4(7) . . ?
C15 C17 S005 111.5(7) . . ?
C15 C17 C18 117.1(9) . . ?
C4 C2 As1 110.9(6) . . ?
C4 C2 C6 110.1(10) . . ?
C6 C2 As1 139.0(9) . . ?
C6 C8 S3 112.2(8) . . ?
C21 C19 C15 111.5(9) . . ?
C17 C15 As2 111.4(7) . . ?
C17 C15 C19 113.5(10) . . ?
C19 C15 As2 135.1(8) . . ?
F4 C00W C14 114(2) . . ?
F4 C00W F6 97(2) . . ?
F5 C00W C14 117(2) . . ?
F5 C00W F4 107(4) . . ?
F5 C00W F6 107(3) . . ?
F6 C00W C14 113.2(16) . . ?
F3 C00W C14 114.8(11) . . ?
F3 C00W F1 108.0(17) . . ?
F3 C00W F2 109.3(18) . . ?
F1 C00W C14 110.5(11) . . ?
F1 C00W F2 102.3(13) . . ?
F2 C00W C14 111.2(11) . . ?
C19 C21 S005 112.6(8) . . ?
C22 C20 C16 111.7(11) . . ?
C20 C22 S006 113.1(9) . . ?
F11 C014 C26 112.8(12) . . ?
F11 C014 F12 100.9(16) . . ?
F12 C014 C26 110.1(12) . . ?
F10 C014 C26 113.1(17) . . ?
F10 C014 F11 112(2) . . ?
F10 C014 F12 107.3(17) . . ?
F7 C014 C26 109.6(18) . . ?
F9 C014 C26 119(3) . . ?
F9 C014 F7 99(3) . . ?
F9 C014 F8 112(3) . . ?
F8 C014 C26 112.7(18) . . ?
F8 C014 F7 102(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.400
_oxdiff_exptl_absorpt_empirical_full_min 0.451
####################################################################### 
# 
# 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_05_DTA-OMe
_database_code_depnum_ccdc_archive 'CCDC 2173952'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 As O S2'
_chemical_formula_sum            'C15 H11 As O S2'
_chemical_formula_weight         346.28
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSAs
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   10.7286(6)
_cell_length_b                   16.4945(10)
_cell_length_c                   8.1780(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.394(7)
_cell_angle_gamma                90
_cell_volume                     1423.45(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.8060
_cell_measurement_theta_min      3.1420
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2620
_diffrn_reflns_point_group_measured_fraction_full 0.601
_diffrn_reflns_point_group_measured_fraction_max 0.593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.147
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 114.00   0.50    2.02    --   30.00  54.00-180.00  364
  2  ω      5.00  31.00   0.50    2.02    --   30.00  54.00 -60.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610177000
_diffrn_orient_matrix_UB_12      0.0148314000
_diffrn_orient_matrix_UB_13      -0.0352343000
_diffrn_orient_matrix_UB_21      -0.0250290000
_diffrn_orient_matrix_UB_22      -0.0396832000
_diffrn_orient_matrix_UB_23      0.0022824000
_diffrn_orient_matrix_UB_31      -0.0128486000
_diffrn_orient_matrix_UB_32      0.0074618000
_diffrn_orient_matrix_UB_33      0.0807651000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.185
_reflns_Friedel_fraction_full    0.200
_reflns_Friedel_fraction_max     0.186
_reflns_number_gt                1701
_reflns_number_total             1730
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.050
_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)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0672
_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:
 C10(H10), C6(H6), C14(H14), C4(H4), C5(H5), C3(H3), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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
As1 As 0.46667(4) 0.27170(2) 0.37775(5) 0.01412(12) Uani 1 1 d . . . . .
S1 S 0.12735(9) 0.42272(6) 0.34517(13) 0.0177(2) Uani 1 1 d . . . . .
S2 S 0.33309(10) 0.41160(6) 0.76590(12) 0.0179(2) Uani 1 1 d . . . . .
O1 O 0.8643(3) 0.48325(17) 0.1330(4) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.5929(4) 0.3424(2) 0.3061(5) 0.0144(8) Uani 1 1 d . . . . .
C10 C 0.5879(4) 0.4267(2) 0.3196(5) 0.0164(8) Uani 1 1 d . . . . .
H10 H 0.522968 0.450746 0.368431 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4707(5) 0.3639(2) 0.8626(7) 0.0197(8) Uani 1 1 d . . . . .
H6 H 0.504669 0.369105 0.977713 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3489(4) 0.3699(2) 0.5787(5) 0.0139(8) Uani 1 1 d . . . . .
C7 C 0.2696(4) 0.3748(2) 0.4161(5) 0.0154(8) Uani 1 1 d . . . . .
C14 C 0.6892(4) 0.3085(2) 0.2350(5) 0.0172(8) Uani 1 1 d . . . . .
H14 H 0.694137 0.251188 0.225669 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4548(4) 0.3217(2) 0.5901(5) 0.0142(8) Uani 1 1 d . . . . .
C4 C 0.5247(4) 0.3182(2) 0.7559(5) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.600050 0.287465 0.787894 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1272(4) 0.3885(3) 0.1454(6) 0.0206(9) Uani 1 1 d . . . . .
H5 H 0.062763 0.400776 0.052991 0.025 Uiso 1 1 calc R U . . .
C1 C 0.3134(4) 0.3333(2) 0.2912(5) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.2315(4) 0.3413(2) 0.1358(5) 0.0175(8) Uani 1 1 d . . . . .
H3 H 0.246712 0.316795 0.036125 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6761(4) 0.4759(2) 0.2632(5) 0.0164(8) Uani 1 1 d . . . . .
H11 H 0.671121 0.533150 0.272739 0.020 Uiso 1 1 calc R U . . .
C15 C 0.8709(4) 0.5688(2) 0.1635(6) 0.0253(10) Uani 1 1 d . . . . .
H15A H 0.792328 0.594510 0.107571 0.038 Uiso 1 1 calc R U . . .
H15B H 0.942890 0.591654 0.120484 0.038 Uiso 1 1 calc R U . . .
H15C H 0.881991 0.578800 0.283402 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7721(4) 0.4408(2) 0.1921(5) 0.0151(8) Uani 1 1 d . . . . .
C13 C 0.7784(4) 0.3566(2) 0.1776(6) 0.0190(8) Uani 1 1 d . . . . .
H13 H 0.843138 0.332388 0.128668 0.023 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
As1 C9 1.955(4) . ?
As1 C2 1.947(4) . ?
As1 C1 1.954(4) . ?
S1 C7 1.724(4) . ?
S1 C5 1.728(5) . ?
S2 C6 1.733(6) . ?
S2 C8 1.714(4) . ?
O1 C15 1.433(5) . ?
O1 C12 1.369(5) . ?
C9 C10 1.396(6) . ?
C9 C14 1.391(6) . ?
C10 C11 1.387(6) . ?
C6 C4 1.360(6) . ?
C8 C7 1.446(6) . ?
C8 C2 1.376(5) . ?
C7 C1 1.381(5) . ?
C14 C13 1.388(6) . ?
C2 C4 1.427(6) . ?
C5 C3 1.377(6) . ?
C1 C3 1.414(6) . ?
C11 C12 1.397(5) . ?
C12 C13 1.397(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 As1 C9 100.09(16) . . ?
C2 As1 C1 85.23(17) . . ?
C1 As1 C9 99.46(16) . . ?
C7 S1 C5 91.0(2) . . ?
C8 S2 C6 90.7(2) . . ?
C12 O1 C15 117.3(3) . . ?
C10 C9 As1 122.1(3) . . ?
C14 C9 As1 119.5(3) . . ?
C14 C9 C10 118.4(4) . . ?
C11 C10 C9 121.2(4) . . ?
C4 C6 S2 112.7(4) . . ?
C7 C8 S2 131.5(3) . . ?
C2 C8 S2 112.6(3) . . ?
C2 C8 C7 115.8(3) . . ?
C8 C7 S1 132.3(3) . . ?
C1 C7 S1 112.2(3) . . ?
C1 C7 C8 115.5(3) . . ?
C13 C14 C9 121.4(3) . . ?
C8 C2 As1 111.7(3) . . ?
C8 C2 C4 111.9(4) . . ?
C4 C2 As1 136.2(3) . . ?
C6 C4 C2 112.1(4) . . ?
C3 C5 S1 112.1(3) . . ?
C7 C1 As1 111.5(3) . . ?
C7 C1 C3 112.3(4) . . ?
C3 C1 As1 136.0(3) . . ?
C5 C3 C1 112.4(4) . . ?
C10 C11 C12 119.6(3) . . ?
O1 C12 C11 124.7(3) . . ?
O1 C12 C13 115.4(4) . . ?
C11 C12 C13 119.8(4) . . ?
C14 C13 C12 119.6(4) . . ?


_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 1.617
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_07_DTA-Tip
_database_code_depnum_ccdc_archive 'CCDC 2173954'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H27 As S2'
_chemical_formula_sum            'C23 H27 As S2'
_chemical_formula_weight         442.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     CHAsS
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5637(15)
_cell_length_b                   16.0021(6)
_cell_length_c                   18.488(3)
_cell_angle_alpha                90
_cell_angle_beta                 135.57(3)
_cell_angle_gamma                90
_cell_volume                     2187.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6034
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      32.6760
_cell_measurement_theta_min      2.9660
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1463
-1 0 1 0.0237
0 -1 2 0.2317
0 1 -2 0.3131
0 -1 0 0.1963
0 1 0 0.0687

_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
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
0.9993 -0.0005 -0.9994 -0.0212 -0.0618 0.0205
-0.9993 0.0005 0.9994 0.0212 0.0618 -0.0205
0.0007 -1.0014 1.9984 -0.0272 0.0226 0.1127
-0.0007 1.0014 -1.9984 0.0272 -0.0226 -0.1127
0.0001 -1.0006 0.0004 -0.0413 0.0156 0.0044
-0.0001 1.0006 -0.0004 0.0413 -0.0156 -0.0044

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      101.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  42.00   0.20    2.00    --   30.00  54.00  90.00  580
  2  ω     82.00 109.00   0.20    2.00    --   30.00  54.00  90.00  135
  3  ω    -29.00 112.00   0.20    2.00    --   30.00  54.00   0.00  705
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141091000
_diffrn_orient_matrix_UB_12      0.0412591000
_diffrn_orient_matrix_UB_13      0.0070919000
_diffrn_orient_matrix_UB_21      -0.0583590000
_diffrn_orient_matrix_UB_22      -0.0155844000
_diffrn_orient_matrix_UB_23      0.0035054000
_diffrn_orient_matrix_UB_31      0.0746974000
_diffrn_orient_matrix_UB_32      -0.0043295000
_diffrn_orient_matrix_UB_33      0.0542212000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed 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                4008
_reflns_number_total             4464
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.612
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      0.612
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C15(H15), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C5(H5), C7(H7), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_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
As1 As 0.66183(3) 0.42762(2) 0.77970(2) 0.01865(13) Uani 1 1 d . . . . .
S2 S 1.04972(7) 0.24313(3) 0.85902(4) 0.02113(16) Uani 1 1 d . . . . .
S1 S 0.67028(8) 0.29643(4) 0.57535(4) 0.02799(17) Uani 1 1 d . . . . .
C9 C 0.7227(3) 0.54684(13) 0.78441(14) 0.0156(4) Uani 1 1 d . . . . .
C14 C 0.8721(3) 0.57534(12) 0.80438(17) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.8700(3) 0.31095(12) 0.79213(15) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.7658(3) 0.72017(12) 0.77390(14) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.8769(3) 0.35740(12) 0.85806(15) 0.0183(4) Uani 1 1 d . . . . .
C11 C 0.6198(3) 0.69085(13) 0.75466(16) 0.0177(4) Uani 1 1 d . . . . .
H11 H 0.533859 0.729822 0.737538 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7229(3) 0.33097(12) 0.68337(15) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.8906(3) 0.66156(12) 0.79989(14) 0.0171(4) Uani 1 1 d . . . . .
H13 H 0.992782 0.680828 0.815260 0.021 Uiso 1 1 calc R U . . .
C21 C 1.0118(3) 0.51848(12) 0.82605(16) 0.0185(4) Uani 1 1 d . . . . .
H21 H 0.993658 0.461082 0.838777 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7901(3) 0.81283(12) 0.76723(15) 0.0184(4) Uani 1 1 d . . . . .
H15 H 0.896641 0.818248 0.777714 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5954(3) 0.60511(13) 0.75981(15) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.6032(3) 0.39120(13) 0.65772(16) 0.0210(4) Uani 1 1 d . . . . .
C5 C 1.0263(3) 0.33516(13) 0.96374(16) 0.0221(4) Uani 1 1 d . . . . .
H5 H 1.049365 0.359141 1.019240 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9787(3) 0.51352(14) 0.73054(17) 0.0253(5) Uani 1 1 d . . . . .
H23A H 0.855593 0.493433 0.671238 0.038 Uiso 1 1 calc R U . . .
H23B H 1.065835 0.474844 0.744296 0.038 Uiso 1 1 calc R U . . .
H23C H 0.993639 0.569121 0.715227 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4281(3) 0.58063(14) 0.73587(19) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.427505 0.518388 0.740451 0.029 Uiso 1 1 calc R U . . .
C7 C 1.1320(3) 0.27563(13) 0.97582(16) 0.0240(5) Uani 1 1 d . . . . .
H7 H 1.239044 0.254203 1.041017 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4658(3) 0.40875(15) 0.55002(17) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.371207 0.447890 0.519226 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8326(3) 0.86216(13) 0.85325(16) 0.0231(4) Uani 1 1 d . . . . .
H17A H 0.728202 0.860328 0.843234 0.035 Uiso 1 1 calc R U . . .
H17B H 0.859164 0.920349 0.851394 0.035 Uiso 1 1 calc R U . . .
H17C H 0.937811 0.837456 0.920302 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6255(3) 0.84934(13) 0.66035(16) 0.0236(4) Uani 1 1 d . . . . .
H16A H 0.610471 0.820960 0.607639 0.035 Uiso 1 1 calc R U . . .
H16B H 0.644234 0.909222 0.659811 0.035 Uiso 1 1 calc R U . . .
H16C H 0.516757 0.841114 0.645450 0.035 Uiso 1 1 calc R U . . .
C22 C 1.2064(3) 0.54429(16) 0.92237(18) 0.0307(5) Uani 1 1 d . . . . .
H22A H 1.233012 0.597687 0.909582 0.046 Uiso 1 1 calc R U . . .
H22B H 1.289695 0.501399 0.938453 0.046 Uiso 1 1 calc R U . . .
H22C H 1.221072 0.550308 0.980791 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4365(4) 0.61786(18) 0.8157(2) 0.0345(6) Uani 1 1 d . . . . .
H20A H 0.546892 0.598762 0.884973 0.052 Uiso 1 1 calc R U . . .
H20B H 0.330669 0.599601 0.800253 0.052 Uiso 1 1 calc R U . . .
H20C H 0.437281 0.678992 0.812894 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2529(3) 0.60639(19) 0.62538(19) 0.0357(6) Uani 1 1 d . . . . .
H19A H 0.246668 0.667470 0.619830 0.054 Uiso 1 1 calc R U . . .
H19B H 0.148335 0.585427 0.609761 0.054 Uiso 1 1 calc R U . . .
H19C H 0.252129 0.582692 0.576193 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4847(3) 0.36304(16) 0.49536(17) 0.0334(5) Uani 1 1 d . . . . .
H8 H 0.406167 0.367264 0.422812 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
As1 C9 1.995(2) . ?
As1 C1 1.955(2) . ?
As1 C4 1.953(2) . ?
S2 C2 1.720(2) . ?
S2 C7 1.735(2) . ?
S1 C3 1.737(2) . ?
S1 C8 1.739(3) . ?
C9 C14 1.416(3) . ?
C9 C10 1.418(3) . ?
C14 C13 1.404(3) . ?
C14 C21 1.524(3) . ?
C2 C1 1.384(3) . ?
C2 C3 1.448(3) . ?
C12 C11 1.394(3) . ?
C12 C13 1.394(3) . ?
C12 C15 1.525(3) . ?
C1 C5 1.425(3) . ?
C11 C10 1.411(3) . ?
C3 C4 1.378(3) . ?
C21 C23 1.538(3) . ?
C21 C22 1.529(3) . ?
C15 C17 1.528(3) . ?
C15 C16 1.537(3) . ?
C10 C18 1.535(3) . ?
C4 C6 1.422(3) . ?
C5 C7 1.359(3) . ?
C18 C20 1.534(3) . ?
C18 C19 1.539(4) . ?
C6 C8 1.373(3) . ?

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 As1 C9 110.46(9) . . ?
C4 As1 C9 99.35(8) . . ?
C4 As1 C1 85.80(9) . . ?
C2 S2 C7 91.16(10) . . ?
C3 S1 C8 91.36(11) . . ?
C14 C9 As1 125.73(15) . . ?
C14 C9 C10 119.81(19) . . ?
C10 C9 As1 114.38(15) . . ?
C9 C14 C21 124.50(17) . . ?
C13 C14 C9 118.52(19) . . ?
C13 C14 C21 116.93(19) . . ?
C1 C2 S2 111.64(15) . . ?
C1 C2 C3 115.69(19) . . ?
C3 C2 S2 132.57(16) . . ?
C11 C12 C13 117.61(18) . . ?
C11 C12 C15 121.76(18) . . ?
C13 C12 C15 120.62(18) . . ?
C2 C1 As1 110.70(15) . . ?
C2 C1 C5 112.53(18) . . ?
C5 C1 As1 136.29(15) . . ?
C12 C11 C10 122.12(19) . . ?
C2 C3 S1 132.17(17) . . ?
C4 C3 S1 111.44(15) . . ?
C4 C3 C2 116.32(18) . . ?
C12 C13 C14 122.95(19) . . ?
C14 C21 C23 110.21(17) . . ?
C14 C21 C22 112.88(18) . . ?
C22 C21 C23 111.43(18) . . ?
C12 C15 C17 111.08(16) . . ?
C12 C15 C16 111.85(17) . . ?
C17 C15 C16 111.32(17) . . ?
C9 C10 C18 123.88(19) . . ?
C11 C10 C9 118.96(19) . . ?
C11 C10 C18 117.15(19) . . ?
C3 C4 As1 110.81(15) . . ?
C3 C4 C6 112.83(19) . . ?
C6 C4 As1 136.31(18) . . ?
C7 C5 C1 112.09(18) . . ?
C10 C18 C19 111.1(2) . . ?
C20 C18 C10 111.09(19) . . ?
C20 C18 C19 111.2(2) . . ?
C5 C7 S2 112.52(16) . . ?
C8 C6 C4 112.7(2) . . ?
C6 C8 S1 111.64(17) . . ?

_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 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_01-2_DTA-dimer
_database_code_depnum_ccdc_archive 'CCDC 2173955'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 As2 S6'
_chemical_formula_sum            'C24 H12 As2 S6'
_chemical_formula_weight         642.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H12S6As2
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'
As As 0.0499 2.0058 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3051(6)
_cell_length_b                   10.0061(7)
_cell_length_c                   14.2153(10)
_cell_angle_alpha                84.619(6)
_cell_angle_beta                 87.423(6)
_cell_angle_gamma                88.562(6)
_cell_volume                     1174.66(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.1320
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.156
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1681
0 1 2 0.1382
-1 0 0 0.4786
1 0 0 0.3802
0 1 1 0.1003
0 -1 -1 0.1140
0 1 0 0.0685
0 -1 0 0.0860
0 1 -2 0.1598
0 -1 2 0.1761
-2 2 -1 0.2970

_exptl_crystal_size_max          0.869
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.154
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
0.0000 -0.0000 1.0000 0.0220 0.0410 0.0189
0.0000 1.0000 2.0000 -0.0194 0.0940 0.0679
-1.0000 -0.0000 0.0000 0.0239 -0.0411 0.0711
1.0000 0.0000 -0.0000 -0.0239 0.0411 -0.0711
0.0000 1.0000 1.0000 -0.0414 0.0530 0.0490
-0.0000 -1.0000 -1.0000 0.0414 -0.0530 -0.0490
0.0000 1.0000 0.0000 -0.0634 0.0121 0.0301
-0.0000 -1.0000 -0.0000 0.0634 -0.0121 -0.0301
0.0000 1.0000 -2.0000 -0.1074 -0.0698 -0.0076
-0.0000 -1.0000 2.0000 0.1074 0.0698 0.0076
-2.0000 2.0000 -1.0000 -0.1010 -0.0990 0.1835

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 112.00   0.50    2.50    --   30.00  54.00  90.00   58
  2  ω    -72.00  34.00   0.50    2.50    --   30.00  54.00-150.00  212
  3  ω    -72.00  32.00   0.50    2.50    --   30.00  54.00 -30.00  208
  4  ω    -71.00  33.00   0.50    2.50    --   30.00  54.00  90.00  208
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239118000
_diffrn_orient_matrix_UB_12      -0.0634008000
_diffrn_orient_matrix_UB_13      0.0219832000
_diffrn_orient_matrix_UB_21      0.0411032000
_diffrn_orient_matrix_UB_22      0.0120660000
_diffrn_orient_matrix_UB_23      0.0409512000
_diffrn_orient_matrix_UB_31      -0.0710695000
_diffrn_orient_matrix_UB_32      0.0301088000
_diffrn_orient_matrix_UB_33      0.0188722000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed 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                3579
_reflns_number_total             4796
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.015
_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)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1372
_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:
 C11(H11), C5(H5), C15(H15), C16(H16), C23(H23), C8(H8), C21(H21), C24(H24),
 C12(H12), C10(H10), C9(H9), C22(H22)
;
_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
As1 As 0.53040(6) 0.29485(5) 0.76283(4) 0.01852(16) Uani 1 1 d . . . . .
As2 As 0.88437(6) 0.45491(5) 0.71596(4) 0.01799(16) Uani 1 1 d . . . . .
S3 S 0.87106(16) 0.72735(14) 0.45809(10) 0.0211(3) Uani 1 1 d . . . . .
S4 S 1.25724(15) 0.72297(14) 0.58862(11) 0.0233(3) Uani 1 1 d . . . . .
S2 S 0.16685(16) -0.01021(15) 0.74280(11) 0.0260(3) Uani 1 1 d . . . . .
S1 S 0.57245(17) -0.07407(15) 0.62222(11) 0.0270(3) Uani 1 1 d . . . . .
S6 S 0.78787(19) 0.26705(16) 1.03273(11) 0.0308(4) Uani 1 1 d . . . . .
S5 S 0.68103(19) 0.59744(16) 0.98362(11) 0.0317(4) Uani 1 1 d . . . . .
C4 C 1.0812(6) 0.5564(5) 0.6942(4) 0.0186(11) Uani 1 1 d . . . . .
C17 C 0.7907(6) 0.5521(5) 0.8187(4) 0.0184(11) Uani 1 1 d . . . . .
C14 C 0.9305(6) 0.6422(5) 0.5615(4) 0.0149(11) Uani 1 1 d . . . . .
C13 C 1.0793(6) 0.6383(5) 0.6110(4) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.3334(6) 0.1884(6) 0.7843(4) 0.0220(12) Uani 1 1 d . . . . .
C20 C 0.6348(6) 0.2493(6) 0.8822(4) 0.0186(11) Uani 1 1 d . . . . .
C11 C 1.2282(6) 0.5639(5) 0.7416(4) 0.0205(12) Uani 1 1 d . . . . .
H11 H 1.249572 0.515197 0.800441 0.025 Uiso 1 1 calc R U . . .
C1 C 0.6155(6) 0.1433(5) 0.6968(4) 0.0196(11) Uani 1 1 d . . . . .
C5 C 0.7640(6) 0.1134(6) 0.6517(4) 0.0239(13) Uani 1 1 d . . . . .
H5 H 0.856282 0.167823 0.650770 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8084(6) 0.5655(6) 0.6053(4) 0.0186(11) Uani 1 1 d . . . . .
C7 C 0.3454(6) 0.0752(6) 0.7355(4) 0.0219(12) Uani 1 1 d . . . . .
C6 C 0.4999(6) 0.0505(5) 0.6881(4) 0.0207(12) Uani 1 1 d . . . . .
C18 C 0.7353(6) 0.4857(6) 0.9025(4) 0.0212(12) Uani 1 1 d . . . . .
C15 C 0.6815(6) 0.6589(6) 0.4733(4) 0.0260(13) Uani 1 1 d . . . . .
H15 H 0.597548 0.678531 0.430554 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6664(6) 0.5736(6) 0.5536(4) 0.0214(12) Uani 1 1 d . . . . .
H16 H 0.571604 0.525326 0.572658 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7118(7) 0.1149(6) 1.0141(4) 0.0297(14) Uani 1 1 d . . . . .
H23 H 0.722665 0.036440 1.056575 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7126(6) 0.3418(6) 0.9275(4) 0.0199(12) Uani 1 1 d . . . . .
C8 C 0.7601(7) -0.0015(6) 0.6099(4) 0.0272(14) Uani 1 1 d . . . . .
H8 H 0.850336 -0.038731 0.577261 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7918(7) 0.6946(6) 0.8217(4) 0.0287(14) Uani 1 1 d . . . . .
H21 H 0.826786 0.755623 0.770008 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6345(6) 0.1188(6) 0.9322(4) 0.0241(13) Uani 1 1 d . . . . .
H24 H 0.585612 0.043245 0.910400 0.029 Uiso 1 1 calc R U . . .
C12 C 1.3337(6) 0.6485(6) 0.6930(4) 0.0255(13) Uani 1 1 d . . . . .
H12 H 1.437899 0.665108 0.713670 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1794(6) 0.2041(6) 0.8277(4) 0.0240(13) Uani 1 1 d . . . . .
H10 H 0.149680 0.276456 0.864173 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0776(7) 0.1052(6) 0.8122(4) 0.0267(13) Uani 1 1 d . . . . .
H9 H -0.030531 0.100321 0.836755 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7374(8) 0.7324(6) 0.9065(5) 0.0338(15) Uani 1 1 d . . . . .
H22 H 0.730991 0.822892 0.921615 0.041 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
As1 C2 1.972(5) . ?
As1 C20 1.951(5) . ?
As1 C1 1.958(5) . ?
As2 C4 1.944(5) . ?
As2 C17 1.951(5) . ?
As2 C3 1.955(5) . ?
S3 C14 1.714(5) . ?
S3 C15 1.729(6) . ?
S4 C13 1.724(5) . ?
S4 C12 1.736(6) . ?
S2 C7 1.724(5) . ?
S2 C9 1.721(6) . ?
S1 C6 1.710(6) . ?
S1 C8 1.731(6) . ?
S6 C23 1.710(6) . ?
S6 C19 1.743(6) . ?
S5 C18 1.718(6) . ?
S5 C22 1.718(7) . ?
C4 C13 1.375(8) . ?
C4 C11 1.427(7) . ?
C17 C18 1.375(8) . ?
C17 C21 1.431(8) . ?
C14 C13 1.448(7) . ?
C14 C3 1.378(7) . ?
C2 C7 1.383(8) . ?
C2 C10 1.406(7) . ?
C20 C19 1.367(8) . ?
C20 C24 1.427(8) . ?
C11 C12 1.354(8) . ?
C1 C5 1.403(7) . ?
C1 C6 1.370(8) . ?
C5 C8 1.344(8) . ?
C3 C16 1.414(7) . ?
C7 C6 1.448(7) . ?
C18 C19 1.466(8) . ?
C15 C16 1.363(8) . ?
C23 C24 1.351(8) . ?
C21 C22 1.352(8) . ?
C10 C9 1.357(8) . ?

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
C20 As1 C2 100.7(2) . . ?
C20 As1 C1 97.7(2) . . ?
C1 As1 C2 84.9(2) . . ?
C4 As2 C17 97.4(2) . . ?
C4 As2 C3 85.2(2) . . ?
C17 As2 C3 101.3(2) . . ?
C14 S3 C15 91.2(3) . . ?
C13 S4 C12 91.0(3) . . ?
C9 S2 C7 91.0(3) . . ?
C6 S1 C8 90.9(3) . . ?
C23 S6 C19 91.7(3) . . ?
C18 S5 C22 92.1(3) . . ?
C13 C4 As2 111.6(4) . . ?
C13 C4 C11 112.5(5) . . ?
C11 C4 As2 135.9(4) . . ?
C18 C17 As2 121.5(4) . . ?
C18 C17 C21 112.7(5) . . ?
C21 C17 As2 125.3(4) . . ?
C13 C14 S3 132.8(4) . . ?
C3 C14 S3 111.7(4) . . ?
C3 C14 C13 115.5(5) . . ?
C4 C13 S4 111.8(4) . . ?
C4 C13 C14 115.8(4) . . ?
C14 C13 S4 132.3(4) . . ?
C7 C2 As1 110.7(4) . . ?
C7 C2 C10 112.1(5) . . ?
C10 C2 As1 136.8(5) . . ?
C19 C20 As1 122.6(4) . . ?
C19 C20 C24 113.2(5) . . ?
C24 C20 As1 124.1(4) . . ?
C12 C11 C4 112.3(5) . . ?
C5 C1 As1 134.4(4) . . ?
C6 C1 As1 111.9(4) . . ?
C6 C1 C5 113.6(5) . . ?
C8 C5 C1 111.9(5) . . ?
C14 C3 As2 111.2(4) . . ?
C14 C3 C16 112.8(5) . . ?
C16 C3 As2 135.5(4) . . ?
C2 C7 S2 111.6(4) . . ?
C2 C7 C6 116.2(5) . . ?
C6 C7 S2 132.2(5) . . ?
C1 C6 S1 111.1(4) . . ?
C1 C6 C7 115.7(5) . . ?
C7 C6 S1 133.2(4) . . ?
C17 C18 S5 110.8(4) . . ?
C17 C18 C19 129.6(5) . . ?
C19 C18 S5 119.5(4) . . ?
C16 C15 S3 112.2(4) . . ?
C15 C16 C3 112.1(5) . . ?
C24 C23 S6 112.5(5) . . ?
C20 C19 S6 110.2(4) . . ?
C20 C19 C18 130.6(5) . . ?
C18 C19 S6 119.1(4) . . ?
C5 C8 S1 112.5(4) . . ?
C22 C21 C17 112.3(5) . . ?
C23 C24 C20 112.3(6) . . ?
C11 C12 S4 112.4(4) . . ?
C9 C10 C2 113.0(6) . . ?
C10 C9 S2 112.3(4) . . ?
C21 C22 S5 112.0(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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_02_DTA-H
_database_code_depnum_ccdc_archive 'CCDC 2173950'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H9 As S2'
_chemical_formula_sum            'C14 H9 As S2'
_chemical_formula_weight         316.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsS
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'
As As 0.0499 2.0058 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   12.6354(8)
_cell_length_b                   5.8417(7)
_cell_length_c                   33.241(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2453.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.9110
_cell_measurement_theta_min      3.2060
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.355
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.2754
-2 1 0 0.0862
2 -1 0 0.0696
0 1 1 0.1188
0 -1 0 0.0175
0 1 0 0.0237

_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.041
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
0.0021 -1.9940 -1.0019 -0.0081 0.0136 0.1279
-2.0014 0.9984 0.0010 -0.0884 0.0695 -0.0205
2.0014 -0.9984 -0.0010 0.0884 -0.0695 0.0205
-0.0023 0.9938 1.0017 0.0228 0.0005 -0.1214
-0.0002 -1.0002 -0.0002 0.0147 0.0141 0.0065
0.0002 1.0002 0.0002 -0.0147 -0.0141 -0.0065

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7545
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  72.00   0.25    5.00    --   30.00  54.00-180.00  572
  2  ω     78.00 103.00   0.25    5.00    --   30.00  54.00-180.00  100
  3  ω    -15.00  10.00   0.25    5.00    --   30.00  54.00 -30.00  100
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368837000
_diffrn_orient_matrix_UB_12      -0.0146815000
_diffrn_orient_matrix_UB_13      0.0374241000
_diffrn_orient_matrix_UB_21      -0.0417212000
_diffrn_orient_matrix_UB_22      -0.0140438000
_diffrn_orient_matrix_UB_23      0.0143135000
_diffrn_orient_matrix_UB_31      0.0069413000
_diffrn_orient_matrix_UB_32      -0.0065251000
_diffrn_orient_matrix_UB_33      -0.1146524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.677
_reflns_Friedel_fraction_max     0.673
_reflns_number_gt                3562
_reflns_number_total             4214
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 1142 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.226(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.019
_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)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1071
_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:
 C20(H20), C6(H6), C14(H14), C28(H28), C5(H5), C8(H8), C19(H19), C21(H21),
 C12(H12), C13(H13), C22(H22), C24(H24), C7(H7), C25(H25), C26(H26), C10(H10),
 C27(H27), C11(H11)
;
_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
As2 As 0.48653(6) 0.63945(16) 0.35425(3) 0.0165(2) Uani 1 1 d . . . . .
As1 As 0.24960(7) 0.63759(16) 0.64534(4) 0.0167(2) Uani 1 1 d . . . . .
S4 S 0.33332(17) 0.7212(5) 0.47077(9) 0.0180(6) Uani 1 1 d . . . . .
S2 S 0.09844(18) 0.7268(5) 0.52848(9) 0.0189(6) Uani 1 1 d . . . . .
S3 S 0.52196(18) 0.2244(5) 0.46261(10) 0.0185(6) Uani 1 1 d . . . . .
S1 S 0.28703(18) 0.2296(5) 0.53633(10) 0.0205(6) Uani 1 1 d . . . . .
C15 C 0.3951(7) 0.7463(17) 0.3970(4) 0.015(3) Uani 1 1 d . . . . .
C20 C 0.5972(7) 0.206(2) 0.3910(4) 0.019(2) Uani 1 1 d . . . . .
H20 H 0.635981 0.158457 0.367972 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1591(7) 0.7461(17) 0.6024(4) 0.015(3) Uani 1 1 d . . . . .
C1 C 0.2912(7) 0.3973(16) 0.6077(3) 0.015(2) Uani 1 1 d . . . . .
C6 C 0.0861(6) 0.9295(17) 0.5971(3) 0.016(2) Uani 1 1 d . . . . .
H6 H 0.067544 1.034304 0.617833 0.019 Uiso 1 1 calc R U . . .
C14 C 0.1675(8) 0.2558(18) 0.6925(4) 0.021(3) Uani 1 1 d . . . . .
H14 H 0.235262 0.190760 0.687786 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5287(6) 0.3976(17) 0.3917(3) 0.015(2) Uani 1 1 d . . . . .
C28 C 0.2807(7) 0.5602(18) 0.3157(3) 0.018(2) Uani 1 1 d . . . . .
H28 H 0.262582 0.705308 0.326603 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3617(7) 0.208(2) 0.6086(4) 0.022(3) Uani 1 1 d . . . . .
H5 H 0.402053 0.163153 0.631363 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0453(7) 0.9380(17) 0.5587(3) 0.019(2) Uani 1 1 d . . . . .
H8 H -0.005647 1.046632 0.549957 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3204(7) 0.9280(18) 0.4026(3) 0.020(2) Uani 1 1 d . . . . .
H19 H 0.300686 1.032982 0.382132 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2812(7) 0.9333(18) 0.4405(3) 0.018(2) Uani 1 1 d . . . . .
H21 H 0.230437 1.041883 0.449416 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1431(7) 0.4645(18) 0.6755(3) 0.018(2) Uani 1 1 d . . . . .
C2 C 0.2477(7) 0.4309(17) 0.5704(3) 0.015(2) Uani 1 1 d . . . . .
C17 C 0.4823(7) 0.4295(18) 0.4285(3) 0.018(2) Uani 1 1 d . . . . .
C12 C -0.0039(8) 0.237(2) 0.7235(5) 0.026(4) Uani 1 1 d . . . . .
H12 H -0.053767 0.158799 0.739921 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0963(8) 0.1403(19) 0.7159(3) 0.023(2) Uani 1 1 d . . . . .
H13 H 0.114355 -0.004329 0.727071 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4097(6) 0.6221(17) 0.4320(3) 0.018(2) Uani 1 1 d . . . . .
C22 C 0.6012(7) 0.0980(19) 0.4266(3) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.643140 -0.034003 0.431424 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3799(7) 0.4654(18) 0.3239(3) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.1735(6) 0.6226(16) 0.5673(3) 0.014(2) Uani 1 1 d . . . . .
C24 C 0.4058(8) 0.2546(18) 0.3072(4) 0.023(3) Uani 1 1 d . . . . .
H24 H 0.473253 0.189372 0.312487 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3637(7) 0.0979(18) 0.5720(3) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.403555 -0.037088 0.566989 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3338(8) 0.1369(18) 0.2827(3) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.352221 -0.006325 0.271062 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2344(8) 0.234(2) 0.2756(4) 0.026(4) Uani 1 1 d . . . . .
H26 H 0.184219 0.155020 0.259545 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0428(7) 0.5611(19) 0.6834(3) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.024681 0.706152 0.672477 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2084(7) 0.444(2) 0.2917(3) 0.024(2) Uani 1 1 d . . . . .
H27 H 0.141001 0.509256 0.286429 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0286(7) 0.445(2) 0.7070(3) 0.027(2) Uani 1 1 d . . . . .
H11 H -0.096251 0.509682 0.711963 0.032 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
As2 C15 1.934(11) . ?
As2 C18 1.957(9) . ?
As2 C23 1.966(10) . ?
As1 C4 1.936(11) . ?
As1 C1 1.951(10) . ?
As1 C9 1.959(10) . ?
S4 C21 1.727(10) . ?
S4 C16 1.712(10) . ?
S2 C8 1.727(10) . ?
S2 C3 1.713(10) . ?
S3 C17 1.723(11) . ?
S3 C22 1.727(11) . ?
S1 C2 1.706(10) . ?
S1 C7 1.713(11) . ?
C15 C19 1.433(14) . ?
C15 C16 1.384(15) . ?
C20 C18 1.417(14) . ?
C20 C22 1.339(16) . ?
C4 C6 1.425(13) . ?
C4 C3 1.384(15) . ?
C1 C5 1.421(14) . ?
C1 C2 1.373(14) . ?
C6 C8 1.378(14) . ?
C14 C9 1.378(15) . ?
C14 C13 1.369(15) . ?
C18 C17 1.371(14) . ?
C28 C23 1.397(13) . ?
C28 C27 1.390(13) . ?
C5 C7 1.376(17) . ?
C19 C21 1.352(14) . ?
C9 C10 1.412(13) . ?
C2 C3 1.464(13) . ?
C17 C16 1.457(14) . ?
C12 C13 1.409(14) . ?
C12 C11 1.367(17) . ?
C23 C24 1.390(15) . ?
C24 C25 1.402(15) . ?
C25 C26 1.400(15) . ?
C26 C27 1.375(17) . ?
C10 C11 1.376(14) . ?

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
C15 As2 C18 85.9(4) . . ?
C15 As2 C23 97.7(4) . . ?
C18 As2 C23 98.0(4) . . ?
C4 As1 C1 85.5(4) . . ?
C4 As1 C9 98.1(4) . . ?
C1 As1 C9 98.1(4) . . ?
C16 S4 C21 91.0(5) . . ?
C3 S2 C8 91.8(5) . . ?
C17 S3 C22 90.5(5) . . ?
C2 S1 C7 90.9(5) . . ?
C19 C15 As2 136.8(9) . . ?
C16 C15 As2 111.6(7) . . ?
C16 C15 C19 111.4(10) . . ?
C22 C20 C18 112.4(10) . . ?
C6 C4 As1 136.0(9) . . ?
C3 C4 As1 111.9(7) . . ?
C3 C4 C6 112.0(10) . . ?
C5 C1 As1 135.8(8) . . ?
C2 C1 As1 111.7(7) . . ?
C2 C1 C5 112.3(9) . . ?
C8 C6 C4 112.5(9) . . ?
C13 C14 C9 121.5(10) . . ?
C20 C18 As2 136.8(8) . . ?
C17 C18 As2 110.7(7) . . ?
C17 C18 C20 112.5(9) . . ?
C27 C28 C23 120.5(9) . . ?
C7 C5 C1 111.0(10) . . ?
C6 C8 S2 111.6(7) . . ?
C21 C19 C15 112.4(10) . . ?
C19 C21 S4 112.7(8) . . ?
C14 C9 As1 120.8(7) . . ?
C14 C9 C10 118.5(10) . . ?
C10 C9 As1 120.4(8) . . ?
C1 C2 S1 112.7(7) . . ?
C1 C2 C3 115.4(9) . . ?
C3 C2 S1 131.9(8) . . ?
C18 C17 S3 111.6(8) . . ?
C18 C17 C16 116.4(9) . . ?
C16 C17 S3 131.9(8) . . ?
C11 C12 C13 119.3(11) . . ?
C14 C13 C12 119.6(10) . . ?
C15 C16 S4 112.4(7) . . ?
C15 C16 C17 115.0(9) . . ?
C17 C16 S4 132.5(8) . . ?
C20 C22 S3 113.0(8) . . ?
C28 C23 As2 120.6(8) . . ?
C24 C23 As2 120.1(7) . . ?
C24 C23 C28 119.0(9) . . ?
C4 C3 S2 112.2(7) . . ?
C4 C3 C2 115.1(9) . . ?
C2 C3 S2 132.8(8) . . ?
C23 C24 C25 121.0(10) . . ?
C5 C7 S1 113.0(8) . . ?
C26 C25 C24 118.7(10) . . ?
C27 C26 C25 120.7(10) . . ?
C11 C10 C9 119.8(10) . . ?
C26 C27 C28 120.1(9) . . ?
C12 C11 C10 121.2(10) . . ?


_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 2.054
_oxdiff_exptl_absorpt_empirical_full_min 0.316
####################################################################### 
# 
# 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_06_DTA-Mes
_database_code_depnum_ccdc_archive 'CCDC 2173949'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 As S2'
_chemical_formula_sum            'C17 H15 As S2'
_chemical_formula_weight         358.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSAs
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'
As As 0.0499 2.0058 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3425(5)
_cell_length_b                   14.0161(8)
_cell_length_c                   14.5941(8)
_cell_angle_alpha                69.810(5)
_cell_angle_beta                 80.161(5)
_cell_angle_gamma                79.863(5)
_cell_volume                     1565.38(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.0190
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -2 0.0218
2 2 1 0.2512
1 -2 1 0.0670
-4 8 17 0.0798
3 -8 -18 0.0849
-11 -7 -9 0.2104

_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 2.0000 -2.0000 0.0343 -0.1690 -0.0901
2.0000 2.0000 1.0000 0.0273 -0.0554 0.1743
1.0000 -2.0000 1.0000 -0.0643 0.1270 0.0826
-4.3806 7.6472 17.1752 0.8943 0.3982 -0.2040
2.9446 -8.4985 -18.3941 -0.9109 -0.4055 0.0767
-11.1779 -7.0704 -9.2862 -0.1362 -0.0290 -0.9903

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9534
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 108.20   0.40    7.50    --   30.00  54.00-180.00   63
  2  ω     -3.00  34.20   0.40    7.50    --   30.00  54.00 -60.00   93
  3  ω    -63.00 119.00   0.40    7.50    --   30.00  54.00  30.00  455
  4  ω    -74.00  19.20   0.40    7.50    --   30.00  54.00-180.00  233
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323552000
_diffrn_orient_matrix_UB_12      0.0309833000
_diffrn_orient_matrix_UB_13      0.0300242000
_diffrn_orient_matrix_UB_21      -0.0040951000
_diffrn_orient_matrix_UB_22      -0.0445768000
_diffrn_orient_matrix_UB_23      0.0419871000
_diffrn_orient_matrix_UB_31      0.0806463000
_diffrn_orient_matrix_UB_32      0.0027467000
_diffrn_orient_matrix_UB_33      0.0074715000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed 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                4995
_reflns_number_total             6408
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0930
_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:
 C20(H20), C25(H25), C21(H21), C24(H24), C6(H6), C13(H13), C30(H30), C28(H28),
 C8(H8), C11(H11), C5(H5), C7(H7)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C)
;
_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
As1 As 0.20180(4) 0.64735(2) 0.22037(2) 0.01570(10) Uani 1 1 d . . . . .
As2 As 0.32190(4) 0.71182(2) 0.43227(2) 0.01539(10) Uani 1 1 d . . . . .
S2 S 0.64226(10) 0.73317(7) 0.01970(6) 0.01942(19) Uani 1 1 d . . . . .
S4 S 0.32332(11) 0.95738(6) 0.15000(6) 0.02015(19) Uani 1 1 d . . . . .
S3 S -0.09214(11) 0.91344(7) 0.29601(7) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.24739(11) 0.87884(6) -0.07025(7) 0.0236(2) Uani 1 1 d . . . . .
C19 C 0.3935(4) 0.8114(2) 0.3072(2) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.4273(4) 0.6430(2) 0.1567(2) 0.0152(7) Uani 1 1 d . . . . .
C18 C 0.1039(4) 0.7856(2) 0.4132(2) 0.0162(7) Uani 1 1 d . . . . .
C20 C -0.0566(4) 0.7740(3) 0.4631(3) 0.0193(7) Uani 1 1 d . . . . .
H20 H -0.079452 0.726442 0.526843 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3658(4) 0.8548(2) 0.5389(2) 0.0176(7) Uani 1 1 d . . . . .
C23 C 0.2621(4) 0.8737(2) 0.2639(2) 0.0149(7) Uani 1 1 d . . . . .
C4 C 0.4413(4) 0.7223(2) 0.0689(2) 0.0167(7) Uani 1 1 d . . . . .
C22 C 0.1030(4) 0.8586(2) 0.3208(2) 0.0161(7) Uani 1 1 d . . . . .
C14 C -0.0065(4) 0.4885(2) 0.2906(2) 0.0167(7) Uani 1 1 d . . . . .
C9 C 0.1110(4) 0.5308(2) 0.2112(2) 0.0146(7) Uani 1 1 d . . . . .
C3 C 0.2892(4) 0.7804(2) 0.0355(3) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.1495(4) 0.7539(2) 0.0981(3) 0.0170(7) Uani 1 1 d . . . . .
C26 C 0.4076(4) 0.7579(2) 0.5262(2) 0.0154(7) Uani 1 1 d . . . . .
C25 C 0.5258(4) 0.9071(3) 0.1600(3) 0.0214(8) Uani 1 1 d . . . . .
H25 H 0.613806 0.930259 0.110867 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5449(4) 0.8301(3) 0.2470(3) 0.0193(7) Uani 1 1 d . . . . .
H21 H 0.647893 0.793158 0.265193 0.023 Uiso 1 1 calc R U . . .
C24 C -0.1740(4) 0.8382(3) 0.4096(3) 0.0207(8) Uani 1 1 d . . . . .
H24 H -0.288035 0.841415 0.432127 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1487(4) 0.4906(2) 0.1328(2) 0.0169(7) Uani 1 1 d . . . . .
C29 C 0.5534(4) 0.8040(3) 0.6632(2) 0.0204(8) Uani 1 1 d . . . . .
C6 C 0.5825(4) 0.5923(3) 0.1850(3) 0.0192(7) Uani 1 1 d . . . . .
H6 H 0.596558 0.536680 0.244027 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0816(4) 0.4073(2) 0.2913(3) 0.0189(7) Uani 1 1 d . . . . .
H13 H -0.158597 0.378447 0.345686 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4417(4) 0.8752(3) 0.6070(3) 0.0201(8) Uani 1 1 d . . . . .
H30 H 0.415357 0.940813 0.615101 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5918(4) 0.7088(3) 0.6505(2) 0.0189(7) Uani 1 1 d . . . . .
H28 H 0.667578 0.658709 0.689068 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7094(4) 0.6320(3) 0.1183(3) 0.0192(7) Uani 1 1 d . . . . .
H8 H 0.821653 0.606972 0.125282 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5220(4) 0.6849(2) 0.5828(2) 0.0168(7) Uani 1 1 d . . . . .
C11 C 0.0677(4) 0.4102(3) 0.1364(3) 0.0221(8) Uani 1 1 d . . . . .
H11 H 0.092044 0.383653 0.083193 0.027 Uiso 1 1 calc R U . . .
C33 C 0.5791(5) 0.5809(2) 0.5692(3) 0.0246(8) Uani 1 1 d . . . . .
H33A H 0.484564 0.543493 0.581655 0.037 Uiso 1 1 calc R U . . .
H33B H 0.658126 0.541689 0.615360 0.037 Uiso 1 1 calc R U . . .
H33C H 0.631304 0.590567 0.501660 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0068(4) 0.8153(3) 0.0607(3) 0.0251(8) Uani 1 1 d . . . . .
H5 H -0.100704 0.808336 0.094392 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2459(4) 0.9380(3) 0.4818(3) 0.0239(8) Uani 1 1 d . . . . .
H34A H 0.276589 0.949404 0.411341 0.036 Uiso 1 1 calc R U . . .
H34B H 0.247446 1.001465 0.495663 0.036 Uiso 1 1 calc R U . . .
H34C H 0.135430 0.917463 0.501254 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0596(4) 0.5299(3) 0.3756(3) 0.0250(8) Uani 1 1 d . . . . .
H16A H 0.037109 0.531020 0.404928 0.038 Uiso 1 1 calc R U . . .
H16B H -0.133661 0.485876 0.425299 0.038 Uiso 1 1 calc R U . . .
H16C H -0.116544 0.599632 0.351754 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0466(4) 0.3672(3) 0.2142(3) 0.0218(8) Uani 1 1 d . . . . .
C17 C 0.2718(5) 0.5308(3) 0.0448(3) 0.0287(9) Uani 1 1 d . . . . .
H17A H 0.242598 0.604725 0.014650 0.043 Uiso 1 1 calc R U . . .
H17B H 0.271492 0.496273 -0.003273 0.043 Uiso 1 1 calc R U . . .
H17C H 0.381411 0.517422 0.065754 0.043 Uiso 1 1 calc R U . . .
C7 C 0.0405(5) 0.8853(3) -0.0288(3) 0.0288(9) Uani 1 1 d . . . . .
H7 H -0.040855 0.932776 -0.064828 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6335(5) 0.8288(3) 0.7367(3) 0.0336(10) Uani 1 1 d . . . . .
H32A H 0.747579 0.839432 0.710652 0.050 Uiso 1 1 calc R U . . .
H32B H 0.630687 0.771734 0.798819 0.050 Uiso 1 1 calc R U . . .
H32C H 0.573804 0.891202 0.748195 0.050 Uiso 1 1 calc R U . . .
C15 C -0.1310(5) 0.2797(3) 0.2163(3) 0.0377(10) Uani 1 1 d . . . . .
H15A H -0.094512 0.217804 0.268819 0.056 Uiso 1 1 calc R U . . .
H15B H -0.103295 0.267482 0.152956 0.056 Uiso 1 1 calc R U . . .
H15C H -0.249946 0.296952 0.228588 0.056 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
As1 C2 1.951(3) . ?
As1 C9 1.971(3) . ?
As1 C1 1.950(3) . ?
As2 C19 1.949(3) . ?
As2 C18 1.941(3) . ?
As2 C26 1.979(3) . ?
S2 C4 1.718(3) . ?
S2 C8 1.727(3) . ?
S4 C23 1.724(3) . ?
S4 C25 1.722(4) . ?
S3 C22 1.715(3) . ?
S3 C24 1.729(4) . ?
S1 C3 1.718(3) . ?
S1 C7 1.726(4) . ?
C19 C23 1.372(4) . ?
C19 C21 1.419(5) . ?
C2 C4 1.380(5) . ?
C2 C6 1.417(4) . ?
C18 C20 1.418(5) . ?
C18 C22 1.384(5) . ?
C20 C24 1.358(5) . ?
C31 C26 1.410(4) . ?
C31 C30 1.394(5) . ?
C31 C34 1.503(5) . ?
C23 C22 1.448(5) . ?
C4 C3 1.444(4) . ?
C14 C9 1.413(4) . ?
C14 C13 1.388(5) . ?
C14 C16 1.515(5) . ?
C9 C10 1.409(5) . ?
C3 C1 1.373(5) . ?
C1 C5 1.413(5) . ?
C26 C27 1.408(4) . ?
C25 C21 1.366(5) . ?
C10 C11 1.393(5) . ?
C10 C17 1.508(5) . ?
C29 C30 1.381(5) . ?
C29 C28 1.385(5) . ?
C29 C32 1.517(5) . ?
C6 C8 1.364(5) . ?
C13 C12 1.390(5) . ?
C28 C27 1.386(5) . ?
C27 C33 1.522(5) . ?
C11 C12 1.386(5) . ?
C5 C7 1.354(5) . ?
C12 C15 1.506(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 As1 C9 107.08(13) . . ?
C1 As1 C2 85.48(14) . . ?
C1 As1 C9 101.49(13) . . ?
C19 As2 C26 101.37(13) . . ?
C18 As2 C19 85.75(14) . . ?
C18 As2 C26 107.00(13) . . ?
C4 S2 C8 91.11(16) . . ?
C25 S4 C23 91.44(16) . . ?
C22 S3 C24 91.25(16) . . ?
C3 S1 C7 90.52(18) . . ?
C23 C19 As2 111.1(2) . . ?
C23 C19 C21 112.7(3) . . ?
C21 C19 As2 136.0(2) . . ?
C4 C2 As1 110.7(2) . . ?
C4 C2 C6 112.0(3) . . ?
C6 C2 As1 136.1(2) . . ?
C20 C18 As2 136.2(3) . . ?
C22 C18 As2 110.9(2) . . ?
C22 C18 C20 112.1(3) . . ?
C24 C20 C18 112.6(3) . . ?
C26 C31 C34 123.5(3) . . ?
C30 C31 C26 118.3(3) . . ?
C30 C31 C34 118.2(3) . . ?
C19 C23 S4 111.5(2) . . ?
C19 C23 C22 115.9(3) . . ?
C22 C23 S4 132.7(2) . . ?
C2 C4 S2 112.1(2) . . ?
C2 C4 C3 115.9(3) . . ?
C3 C4 S2 132.0(3) . . ?
C18 C22 S3 111.8(3) . . ?
C18 C22 C23 115.7(3) . . ?
C23 C22 S3 132.5(3) . . ?
C9 C14 C16 122.7(3) . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 C16 117.3(3) . . ?
C14 C9 As1 114.7(2) . . ?
C10 C9 As1 126.0(2) . . ?
C10 C9 C14 119.3(3) . . ?
C4 C3 S1 131.9(3) . . ?
C1 C3 S1 112.2(2) . . ?
C1 C3 C4 115.9(3) . . ?
C3 C1 As1 111.2(2) . . ?
C3 C1 C5 112.3(3) . . ?
C5 C1 As1 136.4(3) . . ?
C31 C26 As2 126.0(2) . . ?
C27 C26 As2 114.6(2) . . ?
C27 C26 C31 119.4(3) . . ?
C21 C25 S4 112.0(3) . . ?
C25 C21 C19 112.3(3) . . ?
C20 C24 S3 112.2(3) . . ?
C9 C10 C17 123.1(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C17 118.4(3) . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C32 121.3(3) . . ?
C28 C29 C32 120.5(3) . . ?
C8 C6 C2 112.7(3) . . ?
C14 C13 C12 121.5(3) . . ?
C29 C30 C31 122.7(3) . . ?
C29 C28 C27 121.5(3) . . ?
C6 C8 S2 112.1(2) . . ?
C26 C27 C33 122.1(3) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 C33 117.9(3) . . ?
C12 C11 C10 123.0(3) . . ?
C7 C5 C1 112.3(3) . . ?
C13 C12 C15 120.5(3) . . ?
C11 C12 C13 117.8(3) . . ?
C11 C12 C15 121.7(3) . . ?
C5 C7 S1 112.7(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_04_DTA-Me
_database_code_depnum_ccdc_archive 'CCDC 2173951'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 As S2'
_chemical_formula_sum            'C15 H11 As S2'
_chemical_formula_weight         330.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHAsS
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'
As As 0.0499 2.0058 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   12.6098(12)
_cell_length_b                   5.9542(6)
_cell_length_c                   36.390(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2732.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.9300
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   0.427
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 17 10 0.2536
-2 -2 -49 0.0351
-2 14 30 0.1865
-2 3 49 0.0327
-2 -3 49 0.0460
-3 -9 40 0.1628
-3 -17 0 0.2790
-2 -16 -15 0.2836
-3 9 -42 0.1253
8 -4 11 0.6290

_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.37
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
2.2059 16.8117 9.6248 -0.3917 0.8797 -0.2696
-2.0615 -2.4601 -49.2204 -0.6900 -0.6213 0.3714
-2.3391 13.5479 29.8976 0.1022 0.9724 0.2095
-1.9298 2.7801 49.2864 0.7395 0.6658 0.0995
-2.3169 -2.7225 48.7099 0.9044 0.4026 0.1414
-2.6792 -9.4306 40.3343 0.9798 0.0000 0.2000
-2.9086 -16.6686 0.1518 0.5555 -0.7646 0.3267
-2.0439 -16.4661 -14.6170 0.2980 -0.9173 0.2641
-2.5161 8.9273 -41.6244 -0.9095 0.0000 0.4158
8.0268 -3.7164 10.5629 0.1675 -0.1217 -0.9783

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            10880
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.584
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 107.40   0.20    5.00    --   30.00  54.00 -90.00  227
  2  ω    -74.00  51.40   0.20    5.00    --   30.00  54.00 -90.00  627
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145821000
_diffrn_orient_matrix_UB_12      -0.0306363000
_diffrn_orient_matrix_UB_13      0.0161604000
_diffrn_orient_matrix_UB_21      -0.0071980000
_diffrn_orient_matrix_UB_22      0.0472243000
_diffrn_orient_matrix_UB_23      0.0105634000
_diffrn_orient_matrix_UB_31      -0.1179480000
_diffrn_orient_matrix_UB_32      0.0009573000
_diffrn_orient_matrix_UB_33      -0.0026533000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.432
_reflns_Friedel_fraction_full    0.592
_reflns_Friedel_fraction_max     0.410
_reflns_number_gt                3812
_reflns_number_total             6651
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Flack x determined using 846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      0.830
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1841
_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. Rigid body (RIGU) restrains
 C17, C21, C23, C19, C18, C16, C22, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C26, C25, C24, C29, C28, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C15, C13, C12, C10, C9, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C8, C4, C2, C3, C1, C5, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C29(H29), C28(H28), C21(H21), C20(H20), C22(H22),
 C23(H23), C7(H7), C13(H13), C9(H9), C10(H10), C12(H12), C5(H5), C6(H6), C8(H8)
3.b Fitted hexagon refined as free rotating group:
 C27(C26,C25,C24,C29,C28), C13(C14,C9,C10,C11,C12)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_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
As2 As 0.17311(7) -0.13283(16) 0.38431(3) 0.0444(2) Uani 1 1 d . . . . .
As1 As 1.06499(7) 1.13581(16) 0.61539(3) 0.0445(2) Uani 1 1 d . . . . .
S3 S 0.32110(16) -0.2176(5) 0.27695(8) 0.0483(6) Uani 1 1 d . . . . .
S4 S 0.1317(2) 0.2697(4) 0.28566(9) 0.0545(7) Uani 1 1 d . . . . .
S1 S 0.91777(17) 1.2127(5) 0.72285(8) 0.0490(6) Uani 1 1 d . . . . .
S2 S 1.1065(2) 0.7290(5) 0.71381(9) 0.0527(7) Uani 1 1 d . . . . .
C27 C 0.4270(4) 0.2450(11) 0.45869(18) 0.055(3) Uani 1 1 d G . . . .
C26 C 0.3313(5) 0.3486(8) 0.4502(2) 0.060(3) Uani 1 1 d G . . . .
H26 H 0.315659 0.489396 0.459816 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2591(4) 0.2419(10) 0.42719(19) 0.053(3) Uani 1 1 d G . . . .
H25 H 0.195080 0.311312 0.421480 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2825(4) 0.0316(10) 0.41275(15) 0.0414(18) Uani 1 1 d G . . . .
C29 C 0.3781(4) -0.0721(9) 0.42128(18) 0.051(2) Uani 1 1 d G . . . .
H29 H 0.393785 -0.212842 0.411619 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4504(3) 0.0346(10) 0.44425(19) 0.055(2) Uani 1 1 d G . . . .
H28 H 0.514366 -0.034762 0.449955 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0644(6) 0.9283(17) 0.6828(3) 0.0398(18) Uani 1 1 d . . . . .
C16 C 0.2640(7) -0.2390(14) 0.3447(3) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.0614(7) 0.287(2) 0.3517(4) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.024058 0.331092 0.372543 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2456(6) -0.1154(14) 0.3130(3) 0.0385(17) Uani 1 1 d . . . . .
C17 C 0.1303(6) 0.1028(16) 0.3505(3) 0.0418(18) Uani 1 1 d . . . . .
C1 C 0.9763(6) 1.2381(16) 0.6560(3) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.3353(6) -0.4150(17) 0.3388(3) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.355051 -0.516815 0.356898 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9914(6) 1.1179(14) 0.6865(3) 0.0385(18) Uani 1 1 d . . . . .
C2 C 1.1087(6) 0.9001(16) 0.6489(3) 0.0417(18) Uani 1 1 d . . . . .
C22 C 0.3722(7) -0.4218(19) 0.3043(3) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.421042 -0.527741 0.296127 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1741(6) 0.0697(15) 0.3165(3) 0.0388(17) Uani 1 1 d . . . . .
C23 C 0.0552(7) 0.3969(18) 0.3184(4) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.014436 0.524558 0.314245 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8645(7) 1.4199(19) 0.6962(3) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.814794 1.523072 0.704627 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9791(4) 0.7591(9) 0.5731(2) 0.053(3) Uani 1 1 d G . . . .
H13 H 1.043104 0.689896 0.578875 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9561(4) 0.9709(9) 0.58701(17) 0.0441(18) Uani 1 1 d G . . . .
C9 C 0.8605(5) 1.0742(8) 0.57834(18) 0.047(2) Uani 1 1 d G . . . .
H9 H 0.845094 1.215938 0.587666 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7879(4) 0.9658(10) 0.5557(2) 0.062(3) Uani 1 1 d G . . . .
H10 H 0.723943 1.034976 0.549911 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8109(5) 0.7540(11) 0.54177(19) 0.056(3) Uani 1 1 d G . . . .
C12 C 0.9065(5) 0.6506(8) 0.5504(2) 0.061(3) Uani 1 1 d G . . . .
H12 H 0.921951 0.508930 0.541119 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9034(7) 1.4176(17) 0.6607(3) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.884448 1.519388 0.642503 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7308(9) 0.636(2) 0.5165(4) 0.085(5) Uani 1 1 d . . . . .
H15A H 0.767357 0.531919 0.500900 0.127 Uiso 1 1 calc R U . . .
H15B H 0.695080 0.746085 0.501700 0.127 Uiso 1 1 calc R U . . .
H15C H 0.679736 0.556903 0.531187 0.127 Uiso 1 1 calc R U . . .
C6 C 1.1786(7) 0.710(2) 0.6484(4) 0.053(2) Uani 1 1 d . . . . .
H6 H 1.215059 0.663633 0.627539 0.064 Uiso 1 1 calc R U . . .
C8 C 1.1861(8) 0.6066(18) 0.6803(4) 0.062(3) Uani 1 1 d . . . . .
H8 H 1.229205 0.482391 0.684468 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5108(11) 0.359(3) 0.4835(4) 0.088(5) Uani 1 1 d . . . . .
H30A H 0.538219 0.489714 0.471431 0.132 Uiso 1 1 calc R U . . .
H30B H 0.567685 0.255380 0.488209 0.132 Uiso 1 1 calc R U . . .
H30C H 0.478605 0.401650 0.506382 0.132 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
As2 C24 1.983(4) . ?
As2 C16 1.947(11) . ?
As2 C17 1.942(10) . ?
As1 C1 1.951(10) . ?
As1 C2 1.939(9) . ?
As1 C14 1.979(4) . ?
S3 C18 1.730(9) . ?
S3 C22 1.698(11) . ?
S4 C19 1.721(9) . ?
S4 C23 1.710(12) . ?
S1 C3 1.711(10) . ?
S1 C7 1.707(11) . ?
S2 C4 1.720(10) . ?
S2 C8 1.740(14) . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 C30 1.547(12) . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C29 1.3900 . ?
C29 C28 1.3900 . ?
C4 C3 1.463(12) . ?
C4 C2 1.365(13) . ?
C16 C18 1.388(13) . ?
C16 C20 1.398(12) . ?
C21 C17 1.402(13) . ?
C21 C23 1.378(18) . ?
C18 C19 1.430(12) . ?
C17 C19 1.371(14) . ?
C1 C3 1.336(13) . ?
C1 C5 1.420(13) . ?
C20 C22 1.339(14) . ?
C2 C6 1.436(14) . ?
C7 C5 1.380(15) . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C15 1.536(12) . ?
C6 C8 1.316(17) . ?

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
C16 As2 C24 97.9(3) . . ?
C17 As2 C24 99.6(3) . . ?
C17 As2 C16 86.0(4) . . ?
C1 As1 C14 98.8(3) . . ?
C2 As1 C1 85.0(4) . . ?
C2 As1 C14 99.6(3) . . ?
C22 S3 C18 91.0(5) . . ?
C23 S4 C19 91.6(6) . . ?
C7 S1 C3 90.7(5) . . ?
C4 S2 C8 90.5(5) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C30 121.9(7) . . ?
C28 C27 C30 118.0(7) . . ?
C25 C26 C27 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C24 As2 119.6(3) . . ?
C29 C24 As2 120.1(3) . . ?
C29 C24 C25 120.0 . . ?
C24 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C3 C4 S2 131.8(8) . . ?
C2 C4 S2 112.4(7) . . ?
C2 C4 C3 115.8(9) . . ?
C18 C16 As2 110.2(6) . . ?
C18 C16 C20 112.1(9) . . ?
C20 C16 As2 137.4(8) . . ?
C23 C21 C17 112.3(11) . . ?
C16 C18 S3 110.6(7) . . ?
C16 C18 C19 116.0(8) . . ?
C19 C18 S3 133.3(7) . . ?
C21 C17 As2 136.1(9) . . ?
C19 C17 As2 110.9(7) . . ?
C19 C17 C21 112.9(10) . . ?
C3 C1 As1 112.4(7) . . ?
C3 C1 C5 113.2(9) . . ?
C5 C1 As1 134.3(8) . . ?
C22 C20 C16 113.0(9) . . ?
C4 C3 S1 131.8(7) . . ?
C1 C3 S1 112.9(7) . . ?
C1 C3 C4 115.3(9) . . ?
C4 C2 As1 111.3(7) . . ?
C4 C2 C6 111.0(9) . . ?
C6 C2 As1 137.5(8) . . ?
C20 C22 S3 113.3(8) . . ?
C18 C19 S4 132.1(8) . . ?
C17 C19 S4 111.4(7) . . ?
C17 C19 C18 116.5(8) . . ?
C21 C23 S4 111.8(8) . . ?
C5 C7 S1 112.6(8) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 As1 119.7(3) . . ?
C9 C14 As1 120.0(3) . . ?
C9 C14 C13 120.0 . . ?
C14 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C15 119.7(7) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 120.3(7) . . ?
C11 C12 C13 120.0 . . ?
C7 C5 C1 110.6(10) . . ?
C8 C6 C2 113.7(11) . . ?
C6 C8 S2 112.4(8) . . ?


_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.764
