# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2023

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

data_mt-pyrene_new_plate_100k_220510_autored
_database_code_depnum_ccdc_archive 'CCDC 2256594'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_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         'C10 H9 S2'
_chemical_formula_sum            'C10 H9 S2'
_chemical_formula_weight         193.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
_chemical_oxdiff_usercomment     ' '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.4862(4)
_cell_length_b                   7.9267(7)
_cell_length_c                   8.8787(7)
_cell_angle_alpha                80.588(7)
_cell_angle_beta                 72.781(6)
_cell_angle_gamma                82.059(7)
_cell_volume                     428.21(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0740
_cell_measurement_theta_min      5.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7629
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.404
_diffrn_reflns_theta_min         5.260
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -34.00   0.50    4.00    --  -45.95 -25.00 171.00  174
  2  ω    -28.00  28.00   0.50    4.00    --   45.95 -25.00 171.00  112
  3  ω     34.00 121.00   0.50    4.00    --   45.95  25.00 -25.00  174
  4  ω   -172.00 -84.00   0.50   10.02    --  -97.00 -25.00 171.00  176
  5  ω     92.00 175.00   0.50   10.02    --  105.24  25.00 -25.00  166
  6  ω    -33.00  29.00   0.50    4.00    --  -45.95  25.00 -25.00  124
  7  ω     17.00  94.00   0.50    4.00    --   45.95-125.00-150.00  154
  8  ω    -25.00  61.00   0.50    4.00    --   45.95 -57.00 -90.00  172
  9  ω    -28.00  24.00   0.50    4.00    --   45.95 -19.00  30.00  104
 10  ω    -53.00 -25.00   0.50   10.02    --  -97.00  45.00 -90.00   56
 11  ω    -53.00 -25.00   0.50   10.02    --  -97.00  45.00  60.00   56
 12  ω    -74.00 -24.00   0.50   10.02    --  -97.00  61.00 -60.00  100
 13  ω    -74.00 -24.00   0.50   10.02    --  -97.00  61.00-120.00  100
 14  ω    -53.00 -25.00   0.50   10.02    --  -97.00  45.00-150.00   56
 15  ω    -53.00 -25.00   0.50   10.02    --  -97.00  45.00 150.00   56
 16  ω   -112.00 -24.00   0.50   10.02    --  -97.00 125.00  30.00  176
 17  ω   -172.00 -83.00   0.50   10.02    --  -97.00 -15.00  60.00  178
 18  ω    -53.00 -25.00   0.50   10.02    --  -97.00  45.00-180.00   56
 19  ω     93.00 175.00   0.50   10.02    --  105.24  45.00 -90.00  164
 20  ω     33.00 112.00   0.50   10.02    --  105.24-125.00   0.00  158
 21  ω     33.00 112.00   0.50   10.02    --  105.24-125.00-120.00  158
 22  ω     33.00 112.00   0.50   10.02    --  105.24-125.00 -90.00  158
 23  ω     33.00 106.00   0.50   10.02    --  105.24 -94.00 -30.00  146
 24  ω     93.00 175.00   0.50   10.02    --  105.24  30.00  30.00  164
 25  ω     33.00 103.00   0.50   10.02    --  105.24 -77.00 120.00  140
 26  ω     33.00 106.00   0.50   10.02    --  105.24 -94.00 150.00  146
 27  ω     33.00 106.00   0.50   10.02    --  105.24 -94.00  60.00  146
 28  ω     33.00  69.00   0.50   10.02    --  105.24 -61.00   0.00   72
 29  ω     33.00  69.00   0.50   10.02    --  105.24 -61.00 120.00   72
 30  ω     33.00 106.00   0.50   10.02    --  105.24 -94.00 -60.00  146
 31  ω     33.00  69.00   0.50   10.02    --  105.24 -61.00 -30.00   72
 32  ω   -119.00 -23.00   0.50    4.00    --  -45.95 -77.00 -90.00  192
 33  ω   -119.00 -23.00   0.50    4.00    --  -45.95 -77.00-180.00  192
 34  ω   -119.00 -23.00   0.50    4.00    --  -45.95 -77.00  90.00  192
 35  ω   -119.00 -23.00   0.50    4.00    --  -45.95 -77.00   0.00  192
 36  ω     23.00 119.00   0.50    4.00    --   45.95  77.00   0.00  192
 37  ω     31.00 118.00   0.50    4.00    --   45.95  57.00-120.00  174
 38  ω     23.00 119.00   0.50    4.00    --   45.95  77.00 120.00  192
 39  ω   -170.00-123.00   0.50   10.02    --  -97.00 -61.00 150.00   94
 40  ω   -170.00 -80.00   0.50   10.02    --  -97.00 -61.00-120.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292545000
_diffrn_orient_matrix_UB_12      -0.1977695000
_diffrn_orient_matrix_UB_13      0.0174347000
_diffrn_orient_matrix_UB_21      0.2016426000
_diffrn_orient_matrix_UB_22      0.0001256000
_diffrn_orient_matrix_UB_23      0.0578905000
_diffrn_orient_matrix_UB_31      -0.1445011000
_diffrn_orient_matrix_UB_32      -0.0072822000
_diffrn_orient_matrix_UB_33      0.1729354000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1446
_reflns_number_total             1702
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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         0.924
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.060
_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)+(0.0906P)²+2.4359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2155
_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), C4(H4)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_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
S8 S 0.6433(2) 0.26968(18) 0.18495(16) 0.0361(4) Uani 1 1 d . . . . .
S11 S 0.3926(2) 0.23199(18) 0.84113(16) 0.0360(4) Uani 1 1 d . . . . .
C5 C 0.2559(8) 0.4115(7) 0.3586(6) 0.0305(11) Uani 1 1 d . . . . .
C3 C 0.1440(8) 0.3952(7) 0.6518(7) 0.0327(11) Uani 1 1 d . . . . .
C1 C 0.1014(8) 0.4509(7) 0.5034(6) 0.0310(11) Uani 1 1 d . . . . .
C10 C 0.4940(8) 0.2595(7) 0.5127(6) 0.0329(11) Uani 1 1 d . . . . .
H10 H 0.626654 0.193465 0.516475 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2058(8) 0.4694(7) 0.2110(7) 0.0337(12) Uani 1 1 d . . . . .
H6 H 0.307756 0.442467 0.114513 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3443(8) 0.2992(7) 0.6533(6) 0.0321(11) Uani 1 1 d . . . . .
C4 C 0.0159(8) 0.5616(7) 0.2068(6) 0.0331(12) Uani 1 1 d . . . . .
H4 H -0.012282 0.598803 0.106865 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4532(8) 0.3147(7) 0.3669(7) 0.0328(12) Uani 1 1 d . . . . .
C12 C 0.6535(9) 0.1112(8) 0.7935(7) 0.0391(13) Uani 1 1 d . . . . .
H12A H 0.762476 0.186575 0.726765 0.059 Uiso 1 1 calc R U . . .
H12B H 0.648628 0.017048 0.735844 0.059 Uiso 1 1 calc R U . . .
H12C H 0.692011 0.063895 0.891760 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8590(9) 0.1349(8) 0.2446(7) 0.0415(14) Uani 1 1 d . . . . .
H9A H 0.973444 0.104986 0.150014 0.062 Uiso 1 1 calc R U . . .
H9B H 0.802813 0.029738 0.309327 0.062 Uiso 1 1 calc R U . . .
H9C H 0.918407 0.196247 0.307149 0.062 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
S8 C7 1.773(5) . ?
S8 C9 1.795(6) . ?
S11 C2 1.771(5) . ?
S11 C12 1.795(6) . ?
C5 C1 1.428(7) . ?
C5 C6 1.431(7) . ?
C5 C7 1.414(7) . ?
C3 C1 1.414(8) . ?
C3 C2 1.414(7) . ?
C3 C4 1.429(7) 2_566 ?
C1 C1 1.445(10) 2_566 ?
C10 C2 1.387(7) . ?
C10 C7 1.387(8) . ?
C6 C4 1.350(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
C7 S8 C9 104.1(3) . . ?
C2 S11 C12 103.5(3) . . ?
C1 C5 C6 119.3(5) . . ?
C7 C5 C1 118.4(5) . . ?
C7 C5 C6 122.4(5) . . ?
C1 C3 C2 118.3(5) . . ?
C1 C3 C4 118.8(5) . 2_566 ?
C2 C3 C4 122.9(5) . 2_566 ?
C5 C1 C1 118.9(6) . 2_566 ?
C3 C1 C5 121.0(5) . . ?
C3 C1 C1 120.1(6) . 2_566 ?
C7 C10 C2 121.1(5) . . ?
C4 C6 C5 121.0(5) . . ?
C3 C2 S11 117.1(4) . . ?
C10 C2 S11 122.2(4) . . ?
C10 C2 C3 120.8(5) . . ?
C6 C4 C3 121.9(5) . 2_566 ?
C5 C7 S8 117.4(4) . . ?
C10 C7 S8 122.2(4) . . ?
C10 C7 C5 120.4(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 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_mt-pyrene_new_plate_200k_220208_autored
_database_code_depnum_ccdc_archive 'CCDC 2256595'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_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         'C10 H9 S2'
_chemical_formula_sum            'C10 H9 S2'
_chemical_formula_weight         193.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.5057(5)
_cell_length_b                   7.9795(8)
_cell_length_c                   8.8895(5)
_cell_angle_alpha                80.578(7)
_cell_angle_beta                 72.733(6)
_cell_angle_gamma                81.783(7)
_cell_volume                     432.55(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.0940
_cell_measurement_theta_min      5.2140
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4956
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.531
_diffrn_reflns_theta_min         5.254
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -50.00   0.50    8.00    --  -48.00 124.00-140.00   72
  2  ω   -118.00 -93.00   0.50    8.00    --  -48.00-146.00 -25.00   50
  3  ω     66.00  92.00   0.50    8.00    --   48.00-146.00 -25.00   52
  4  ω     33.00  93.00   0.50    8.00    --   48.00-124.00 140.00  120
  5  ω     66.00 107.00   0.50    8.00    --   48.00 146.00  24.00   82
  6  ω   -118.00 -93.00   0.50   20.00    --  -97.00-146.00 -25.00   50
  7  ω   -108.00 -51.00   0.50   20.00    --  -97.00 124.00-140.00  114
  8  ω   -104.00 -78.00   0.50   20.00    --  -97.00 146.00  24.00   52
  9  ω   -126.00-101.00   0.50   20.00    --  -97.00-124.00 140.00   50
 10  ω     34.00  75.00   0.50   20.00    --  104.94-124.00 140.00   82
 11  ω    115.00 140.00   0.50   20.00    --  104.94 124.00-140.00   50
 12  ω     68.00 127.00   0.50   20.00    --  104.94-146.00 -25.00  118
 13  ω     91.00 116.00   0.50   20.00    --  104.94 146.00  24.00   50
 14  ω     82.00 110.00   0.50   20.00    --  104.94-124.00 140.00   56
 15  ω    -71.00 -45.00   0.50    8.00    --  -48.00 146.00  24.00   52
 16  ω    -21.00  22.00   0.50    8.00    --  -48.00  19.00 120.00   86
 17  ω    -20.00   6.00   0.50    8.00    --  -48.00  19.00 -90.00   52
 18  ω     27.00 119.00   0.50    8.00    --   48.00  77.00  30.00  184
 19  ω    -22.00  25.00   0.50    8.00    --   48.00 -19.00-120.00   94
 20  ω    -13.00  25.00   0.50    8.00    --   48.00 -19.00 -90.00   76
 21  ω   -165.00 -89.00   0.50   20.00    --  -97.00 -37.00 -90.00  152
 22  ω   -105.00 -55.00   0.50   20.00    --  -97.00  77.00  30.00  100
 23  ω    -54.00 -25.00   0.50   20.00    --  -97.00  77.00 -30.00   58
 24  ω   -167.00 -90.00   0.50   20.00    --  -97.00 -37.00 120.00  154
 25  ω   -170.00 -90.00   0.50   20.00    --  -97.00 -19.00-180.00  160
 26  ω   -110.00 -84.00   0.50   20.00    --  -97.00 -57.00-150.00   52
 27  ω   -169.00-130.00   0.50   20.00    --  -97.00 -57.00-150.00   78
 28  ω    -91.00 -60.00   0.50   20.00    --  -97.00  77.00 -30.00   62
 29  ω     54.00  79.00   0.50   20.00    --  104.94 -99.00   0.00   50
 30  ω     98.00 162.00   0.50   20.00    --  104.94  37.00  30.00  128
 31  ω     34.00  63.00   0.50   20.00    --  104.94 -57.00-150.00   58
 32  ω     37.00  65.00   0.50   20.00    --  104.94 -57.00  30.00   56
 33  ω     37.00  62.00   0.50   20.00    --  104.94 -57.00 -60.00   50
 34  ω     92.00 172.00   0.50   20.00    --  104.94  57.00 -60.00  160
 35  ω     35.00  63.00   0.50   20.00    --  104.94 -57.00 150.00   56
 36  ω     58.00 106.00   0.50   20.00    --  104.94 -99.00 150.00   96
 37  ω     40.00  65.00   0.50   20.00    --  104.94 -57.00-180.00   50
 38  ω     36.00  61.00   0.50   20.00    --  104.94 -57.00  90.00   50
 39  ω     34.00  81.00   0.50   20.00    --  104.94 -77.00 150.00   94
 40  ω     76.00 106.00   0.50   20.00    --  104.94 -99.00  30.00   60
 41  ω     41.00  66.00   0.50   20.00    --  104.94 -57.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0337540000
_diffrn_orient_matrix_UB_12      -0.1964565000
_diffrn_orient_matrix_UB_13      0.0156553000
_diffrn_orient_matrix_UB_21      0.2002294000
_diffrn_orient_matrix_UB_22      0.0017311000
_diffrn_orient_matrix_UB_23      0.0582645000
_diffrn_orient_matrix_UB_31      -0.1445130000
_diffrn_orient_matrix_UB_32      -0.0095178000
_diffrn_orient_matrix_UB_33      0.1727620000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1367
_reflns_number_total             1688
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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         0.790
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.161
_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)+(0.1076P)²+2.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.2665
_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), C4(H4)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_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
S8 S 0.3586(3) 0.7311(2) 0.8136(2) 0.0456(6) Uani 1 1 d . . . . .
S11 S 0.6074(3) 0.7670(2) 0.1592(2) 0.0453(6) Uani 1 1 d . . . . .
C5 C 0.7451(10) 0.5892(8) 0.6411(8) 0.0362(14) Uani 1 1 d . . . . .
C1 C 0.8986(10) 0.5488(8) 0.4968(7) 0.0364(13) Uani 1 1 d . . . . .
C3 C 0.8558(10) 0.6038(8) 0.3484(8) 0.0377(14) Uani 1 1 d . . . . .
C10 C 0.5075(10) 0.7403(8) 0.4867(7) 0.0392(14) Uani 1 1 d . . . . .
H10 H 0.374923 0.806247 0.483166 0.047 Uiso 1 1 calc R U . . .
C6 C 1.2053(10) 0.4694(9) 0.2126(8) 0.0409(15) Uani 1 1 d . . . . .
H6 H 1.308447 0.443770 0.116274 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6563(10) 0.7007(8) 0.3465(8) 0.0384(14) Uani 1 1 d . . . . .
C4 C 1.0147(10) 0.5609(9) 0.2069(8) 0.0410(15) Uani 1 1 d . . . . .
H4 H 0.986516 0.596968 0.107056 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5483(10) 0.6857(9) 0.6320(8) 0.0389(14) Uani 1 1 d . . . . .
C12 C 0.3471(11) 0.8876(10) 0.2063(9) 0.0484(17) Uani 1 1 d . . . . .
H12A H 0.311574 0.938307 0.107859 0.073 Uiso 1 1 calc R U . . .
H12B H 0.349912 0.978447 0.267520 0.073 Uiso 1 1 calc R U . . .
H12C H 0.237557 0.812059 0.269284 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1435(12) 0.8647(11) 0.7542(10) 0.0541(19) Uani 1 1 d . . . . .
H9A H 0.199145 0.968997 0.689332 0.081 Uiso 1 1 calc R U . . .
H9B H 0.029263 0.894822 0.848659 0.081 Uiso 1 1 calc R U . . .
H9C H 0.084456 0.803574 0.691912 0.081 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
S8 C7 1.773(6) . ?
S8 C9 1.790(8) . ?
S11 C2 1.769(7) . ?
S11 C12 1.793(7) . ?
C5 C1 1.425(9) . ?
C5 C6 1.421(9) 2_766 ?
C5 C7 1.413(8) . ?
C1 C1 1.445(12) 2_766 ?
C1 C3 1.416(9) . ?
C3 C2 1.416(9) . ?
C3 C4 1.427(9) . ?
C10 C2 1.385(9) . ?
C10 C7 1.384(9) . ?
C6 C4 1.356(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S8 C9 104.1(3) . . ?
C2 S11 C12 103.7(3) . . ?
C6 C5 C1 119.1(5) 2_766 . ?
C7 C5 C1 118.1(6) . . ?
C7 C5 C6 122.8(6) . 2_766 ?
C5 C1 C1 119.1(7) . 2_766 ?
C3 C1 C5 121.1(5) . . ?
C3 C1 C1 119.9(7) . 2_766 ?
C1 C3 C2 118.4(6) . . ?
C1 C3 C4 119.1(6) . . ?
C2 C3 C4 122.5(6) . . ?
C7 C10 C2 121.2(6) . . ?
C4 C6 C5 121.8(6) . 2_766 ?
C3 C2 S11 117.3(5) . . ?
C10 C2 S11 122.2(5) . . ?
C10 C2 C3 120.5(6) . . ?
C6 C4 C3 121.1(6) . . ?
C5 C7 S8 117.1(5) . . ?
C10 C7 S8 122.2(5) . . ?
C10 C7 C5 120.8(6) . . ?

_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 3.097
_oxdiff_exptl_absorpt_empirical_full_min 0.469
####################################################################### 
# 
# 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_221012_mt-peropyrene_thick_plate_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2280111'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN Center for Emergent Matter Science
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H11 S2)'
_chemical_formula_sum            'C30 H22 S4'
_chemical_formula_weight         510.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.3250(2)
_cell_length_b                   13.4178(6)
_cell_length_c                   16.3151(4)
_cell_angle_alpha                108.191(3)
_cell_angle_beta                 91.312(3)
_cell_angle_gamma                99.886(4)
_cell_volume                     1087.36(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4570
_cell_measurement_theta_min      3.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.595
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  24.00   0.50    5.00    --  -47.91  72.00 178.00  180
  2  ω   -120.00 -29.00   0.50    5.00    --  -47.91 -72.00  48.00  182
  3  ω    -23.00  66.00   0.50    5.00    --   47.91 -72.00  48.00  178
  4  ω     30.00 120.00   0.50    5.00    --   47.91  72.00 178.00  180
  5  ω   -169.00 -78.00   0.50   16.00    --  -97.00 -72.00  48.00  182
  6  ω    -99.00 -25.00   0.50   16.00    --  -97.00  72.00 178.00  148
  7  ω     86.00 175.00   0.50   16.00    --  104.77  72.00 178.00  178
  8  ω     33.00  94.00   0.50   16.00    --  104.77 -72.00  48.00  122
  9  ω    -42.00  25.00   0.50    5.00    --  -47.91  37.00  30.00  134
 10  ω   -120.00 -78.00   0.50    5.00    --  -47.91   0.00 -90.00   84
 11  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00 120.00   82
 12  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00  30.00   82
 13  ω    -24.00  17.00   0.50    5.00    --   47.91 -19.00  60.00   82
 14  ω   -166.00 -82.00   0.50   16.00    --  -97.00-125.00-150.00  168
 15  ω   -111.00 -28.00   0.50   16.00    --  -97.00 125.00 150.00  166
 16  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00   0.00   88
 17  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00  30.00   88
 18  ω    -69.00 -25.00   0.50   16.00    --  -97.00  57.00 -30.00   88
 19  ω     35.00 107.00   0.50   16.00    --  104.77-104.00  74.61  144
 20  ω     33.00 153.00   0.50   16.00    --  104.77   0.00 -30.00  240
 21  ω     97.00 175.00   0.50   16.00    --  104.77  37.00 120.00  156
 22  ω     33.00  64.00   0.50   16.00    --  104.77 -57.00-120.00   62
 23  ω     35.00 106.00   0.50   16.00    --  104.77 -99.00-120.00  142
 24  ω     33.00  64.00   0.50   16.00    --  104.77 -57.00-150.00   62
 25  ω     61.00 134.00   0.50   16.00    --  104.77   0.00  90.00  146
 26  ω     77.00 103.00   0.50   16.00    --  104.77 -99.00 150.00   52
 27  ω     38.00  69.00   0.50   16.00    --  104.77 -99.00 150.00   62
 28  ω     72.00 110.00   0.50   16.00    --  104.77-125.00  60.00   76
 29  ω    103.00 151.00   0.50   16.00    --  104.77   0.00-150.00   96
 30  ω     58.00 104.00   0.50   16.00    --  104.77 -99.00   0.00   92
 31  ω     42.00 102.00   0.50   16.00    --  104.77-125.00 -30.00  120
 32  ω    103.00 149.00   0.50   16.00    --  104.77   0.00 -90.00   92
 33  ω     78.00 105.00   0.50   16.00    --  104.77 -99.00-180.00   54
 34  ω     76.00 105.00   0.50   16.00    --  104.77 -99.00 120.00   58
 35  ω    103.00 153.00   0.50   16.00    --  104.77   0.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0500047000
_diffrn_orient_matrix_UB_12      0.1230347000
_diffrn_orient_matrix_UB_13      0.0320082000
_diffrn_orient_matrix_UB_21      -0.1889805000
_diffrn_orient_matrix_UB_22      -0.0014678000
_diffrn_orient_matrix_UB_23      -0.0734759000
_diffrn_orient_matrix_UB_31      -0.2204680000
_diffrn_orient_matrix_UB_32      -0.0018032000
_diffrn_orient_matrix_UB_33      0.0593479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3030
_reflns_number_total             4425
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.137
_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     311
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.015
_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)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2216
_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:
 C23(H23), C22(H22), C6(H6), C19(H19), C33(H33), C16(H16), C2(H2), C34(H34),
 C17(H17), C5(H5)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), 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
S12 S 0.5202(2) 0.81618(10) 0.34194(7) 0.0272(3) Uani 1 1 d . . . . .
S29 S 0.5796(2) 0.93811(9) 1.15808(7) 0.0285(3) Uani 1 1 d . . . . .
S14 S 0.2329(2) 0.81715(10) 0.66562(7) 0.0299(3) Uani 1 1 d . . . . .
S31 S 0.1440(2) 0.68156(10) 0.83372(7) 0.0284(3) Uani 1 1 d . . . . .
C26 C 0.8431(8) 0.5751(4) 0.9989(3) 0.0217(9) Uani 1 1 d . . . . .
C9 C 0.8461(8) 0.5771(4) 0.5005(3) 0.0214(9) Uani 1 1 d . . . . .
C28 C 0.7052(8) 0.7470(4) 1.0701(3) 0.0233(9) Uani 1 1 d . . . . .
C4 C 0.5467(8) 0.6922(4) 0.5736(3) 0.0225(9) Uani 1 1 d . . . . .
C23 C 1.3618(8) 0.5381(4) 1.1440(3) 0.0222(9) Uani 1 1 d . . . . .
H23 H 1.378393 0.601499 1.192232 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6903(8) 0.6548(4) 0.5013(3) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.9883(8) 0.5387(4) 0.4282(3) 0.0222(9) Uani 1 1 d . . . . .
C22 C 1.5105(8) 0.4663(4) 1.1440(3) 0.0246(9) Uani 1 1 d . . . . .
H22 H 1.631810 0.481190 1.191882 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6789(8) 0.6930(4) 0.4298(3) 0.0232(9) Uani 1 1 d . . . . .
C6 C 0.7052(8) 0.5763(4) 0.6423(3) 0.0229(9) Uani 1 1 d . . . . .
H6 H 0.707313 0.549594 0.689784 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3780(8) 0.8014(4) 0.9964(3) 0.0249(9) Uani 1 1 d . . . . .
H19 H 0.275160 0.852429 0.995591 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8823(8) 0.7625(4) 1.1423(3) 0.0248(9) Uani 1 1 d . . . . .
H33 H 0.893242 0.824517 1.191380 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9691(8) 0.5788(4) 0.3570(3) 0.0231(9) Uani 1 1 d . . . . .
H16 H 1.062755 0.554056 0.308221 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3896(8) 0.8073(4) 0.5031(3) 0.0254(9) Uani 1 1 d . . . . .
H2 H 0.288438 0.859397 0.504023 0.030 Uiso 1 1 calc R U . . .
C34 C 1.0339(8) 0.6920(4) 1.1427(3) 0.0244(9) Uani 1 1 d . . . . .
H34 H 1.152234 0.706589 1.191332 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0210(8) 0.5956(4) 1.0717(3) 0.0232(9) Uani 1 1 d . . . . .
C27 C 0.6849(8) 0.6515(4) 0.9989(3) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.8562(8) 0.5380(3) 0.5722(3) 0.0221(9) Uani 1 1 d . . . . .
C24 C 1.1788(8) 0.5207(4) 1.0726(3) 0.0227(9) Uani 1 1 d . . . . .
C17 C 0.8206(8) 0.6512(4) 0.3579(3) 0.0241(9) Uani 1 1 d . . . . .
H17 H 0.810154 0.675037 0.309067 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5080(8) 0.6315(4) 0.9256(3) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.5591(8) 0.6496(4) 0.6430(3) 0.0254(9) Uani 1 1 d . . . . .
H5 H 0.462185 0.673336 0.691107 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3547(8) 0.7080(4) 0.9258(3) 0.0237(9) Uani 1 1 d . . . . .
C18 C 0.5481(8) 0.8210(4) 1.0675(3) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.5255(8) 0.7706(4) 0.4323(3) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.3979(8) 0.7694(4) 0.5731(3) 0.0252(9) Uani 1 1 d . . . . .
C13 C 0.2934(10) 0.9044(4) 0.3655(3) 0.0329(11) Uani 1 1 d . . . . .
H13A H 0.277506 0.933719 0.318005 0.049 Uiso 1 1 calc R U . . .
H13B H 0.352502 0.962878 0.419398 0.049 Uiso 1 1 calc R U . . .
H13C H 0.126578 0.864640 0.371833 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0544(10) 0.9071(4) 0.6384(3) 0.0322(11) Uani 1 1 d . . . . .
H15A H -0.047946 0.869827 0.583173 0.048 Uiso 1 1 calc R U . . .
H15B H 0.173328 0.968851 0.633189 0.048 Uiso 1 1 calc R U . . .
H15C H -0.059006 0.931413 0.683919 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0158(9) 0.7936(4) 0.8587(3) 0.0313(10) Uani 1 1 d . . . . .
H32A H -0.144139 0.783357 0.811382 0.047 Uiso 1 1 calc R U . . .
H32B H 0.109513 0.859108 0.866089 0.047 Uiso 1 1 calc R U . . .
H32C H -0.099836 0.799637 0.912432 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3510(10) 1.0096(4) 1.1309(3) 0.0342(11) Uani 1 1 d . . . . .
H30A H 0.391761 1.024212 1.077019 0.051 Uiso 1 1 calc R U . . .
H30B H 0.358027 1.077121 1.177644 0.051 Uiso 1 1 calc R U . . .
H30C H 0.178877 0.966235 1.123226 0.051 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
S12 C1 1.765(5) . ?
S12 C13 1.799(5) . ?
S29 C18 1.769(5) . ?
S29 C30 1.800(5) . ?
S14 C3 1.764(5) . ?
S14 C15 1.808(5) . ?
S31 C20 1.760(4) . ?
S31 C32 1.795(5) . ?
C26 C25 1.427(6) . ?
C26 C27 1.435(6) . ?
C26 C24 1.426(6) 2_767 ?
C9 C10 1.437(6) . ?
C9 C8 1.423(6) . ?
C9 C7 1.428(6) . ?
C28 C33 1.431(6) . ?
C28 C27 1.421(6) . ?
C28 C18 1.413(6) . ?
C4 C10 1.425(6) . ?
C4 C5 1.424(6) . ?
C4 C3 1.410(6) . ?
C23 C22 1.349(6) . ?
C23 C24 1.435(6) . ?
C10 C11 1.416(6) . ?
C8 C16 1.433(6) . ?
C8 C7 1.426(6) 2_766 ?
C22 C21 1.428(6) 2_767 ?
C11 C17 1.427(6) . ?
C11 C1 1.421(6) . ?
C6 C7 1.427(6) . ?
C6 C5 1.352(6) . ?
C19 C20 1.397(6) . ?
C19 C18 1.384(6) . ?
C33 C34 1.346(6) . ?
C16 C17 1.351(6) . ?
C2 C1 1.381(6) . ?
C2 C3 1.389(6) . ?
C34 C25 1.432(6) . ?
C25 C24 1.420(6) . ?
C27 C21 1.432(6) . ?
C21 C20 1.416(6) . ?

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 S12 C13 103.8(2) . . ?
C18 S29 C30 103.9(2) . . ?
C3 S14 C15 103.9(2) . . ?
C20 S31 C32 104.2(2) . . ?
C25 C26 C27 119.2(4) . . ?
C24 C26 C25 120.4(4) 2_767 . ?
C24 C26 C27 120.4(4) 2_767 . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 C7 120.1(4) . . ?
C7 C9 C10 119.7(4) . . ?
C27 C28 C33 117.9(4) . . ?
C18 C28 C33 123.0(4) . . ?
C18 C28 C27 119.2(4) . . ?
C5 C4 C10 118.6(4) . . ?
C3 C4 C10 118.5(4) . . ?
C3 C4 C5 122.9(4) . . ?
C22 C23 C24 121.3(4) . . ?
C4 C10 C9 119.8(4) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 C4 120.5(4) . . ?
C9 C8 C16 118.2(4) . . ?
C9 C8 C7 120.0(4) . 2_766 ?
C7 C8 C16 121.8(4) 2_766 . ?
C23 C22 C21 122.3(4) . 2_767 ?
C10 C11 C17 118.5(4) . . ?
C10 C11 C1 118.8(4) . . ?
C1 C11 C17 122.7(4) . . ?
C5 C6 C7 121.8(4) . . ?
C18 C19 C20 121.2(4) . . ?
C34 C33 C28 122.1(4) . . ?
C17 C16 C8 121.3(4) . . ?
C1 C2 C3 121.2(4) . . ?
C33 C34 C25 121.6(4) . . ?
C26 C25 C34 118.6(4) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 C34 121.5(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 C21 120.0(4) . . ?
C21 C27 C26 119.3(4) . . ?
C8 C7 C9 119.9(4) 2_766 . ?
C8 C7 C6 121.7(4) 2_766 . ?
C6 C7 C9 118.4(4) . . ?
C26 C24 C23 118.4(4) 2_767 . ?
C25 C24 C26 119.7(4) . 2_767 ?
C25 C24 C23 121.9(4) . . ?
C16 C17 C11 122.1(4) . . ?
C22 C21 C27 118.4(4) 2_767 . ?
C20 C21 C22 122.7(4) . 2_767 ?
C20 C21 C27 118.8(4) . . ?
C6 C5 C4 121.8(4) . . ?
C19 C20 S31 122.4(3) . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 S31 117.4(3) . . ?
C28 C18 S29 117.3(3) . . ?
C19 C18 S29 122.1(4) . . ?
C19 C18 C28 120.6(4) . . ?
C11 C1 S12 116.9(3) . . ?
C2 C1 S12 122.8(4) . . ?
C2 C1 C11 120.3(4) . . ?
C4 C3 S14 117.0(3) . . ?
C2 C3 S14 122.3(4) . . ?
C2 C3 C4 120.6(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 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_mt-pyrene_new_plate_300k_220204_autored
_database_code_depnum_ccdc_archive 'CCDC 2256596'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_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         'C10 H9 S2'
_chemical_formula_sum            'C10 H9 S2'
_chemical_formula_weight         193.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.5270(5)
_cell_length_b                   8.0689(10)
_cell_length_c                   8.9496(6)
_cell_angle_alpha                79.553(8)
_cell_angle_beta                 72.238(6)
_cell_angle_gamma                81.345(8)
_cell_volume                     439.14(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.2110
_cell_measurement_theta_min      5.2370
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5010
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.168
_diffrn_reflns_theta_min         5.244
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -33.00   0.50    5.00    --  -46.29 127.00  38.00   94
  2  ω   -118.00 -71.00   0.50    5.00    --  -46.29-142.00 152.00   94
  3  ω    -84.00 -59.00   0.50    5.00    --  -46.29 142.00-151.00   50
  4  ω     50.00  76.00   0.50    5.00    --   46.29-142.00 152.00   52
  5  ω     65.00  95.00   0.50    5.00    --   46.29 142.00-151.00   60
  6  ω     33.00  58.00   0.50    5.00    --   46.29-127.00 -37.00   50
  7  ω   -122.00 -60.00   0.50    8.00    --  -97.00 142.00-151.00  124
  8  ω   -118.00 -78.00   0.50    8.00    --  -97.00-142.00 152.00   80
  9  ω    -93.00 -68.00   0.50    8.00    --  -97.00 127.00  38.00   50
 10  ω   -146.00-115.00   0.50    8.00    --  -97.00-127.00 -37.00   62
 11  ω     94.00 119.00   0.50    8.00    --  105.40 142.00-151.00   50
 12  ω     87.00 113.00   0.50    8.00    --  105.40-127.00 -37.00   52
 13  ω     63.00 124.00   0.50    8.00    --  105.40-142.00 152.00  122
 14  ω     77.00 152.00   0.50    8.00    --  105.40 127.00  38.00  150
 15  ω    -24.00  27.00   0.50    5.00    --  -46.29  19.00 -30.00  102
 16  ω    -11.00  21.00   0.50    5.00    --  -46.29  19.00-150.00   64
 17  ω    -23.00  23.00   0.50    5.00    --   46.29 -19.00 -60.00   92
 18  ω    -20.00  15.00   0.50    5.00    --   46.29 -19.00 150.00   70
 19  ω     31.00  70.00   0.50    5.00    --   46.29  57.00 -90.00   78
 20  ω     83.00 114.00   0.50    5.00    --   46.29  57.00 -90.00   62
 21  ω   -170.00-141.00   0.50    8.00    --  -97.00-125.00  30.00   58
 22  ω   -104.00 -24.00   0.50    8.00    --  -97.00  77.00-120.00  160
 23  ω   -164.00-113.00   0.50    8.00    --  -97.00 -57.00  30.00  102
 24  ω   -134.00-102.00   0.50    8.00    --  -97.00 -99.00   0.00   64
 25  ω    -63.00 -25.00   0.50    8.00    --  -97.00  57.00 150.00   76
 26  ω   -152.00-126.00   0.50    8.00    --  -97.00 -99.00 -90.00   52
 27  ω   -107.00 -82.00   0.50    8.00    --  -97.00 -57.00  30.00   50
 28  ω   -135.00-109.00   0.50    8.00    --  -97.00-125.00  30.00   52
 29  ω    -63.00 -26.00   0.50    8.00    --  -97.00  57.00   0.00   74
 30  ω    -55.00 -24.00   0.50    8.00    --  -97.00  57.00-120.00   62
 31  ω   -170.00 -86.00   0.50    8.00    --  -97.00 -37.00 -90.00  168
 32  ω     71.00 108.00   0.50    8.00    --  105.40-108.00-129.83   74
 33  ω    146.00 171.00   0.50    8.00    --  105.40  77.00-180.00   50
 34  ω     85.00 143.00   0.50    8.00    --  105.40  77.00-180.00  116
 35  ω     61.00  97.00   0.50    8.00    --  105.40 -99.00 -30.00   72
 36  ω     37.00  66.00   0.50    8.00    --  105.40 -57.00 -90.00   58
 37  ω     37.00  66.00   0.50    8.00    --  105.40 -57.00   0.00   58
 38  ω     36.00  72.00   0.50    8.00    --  105.40 -99.00-180.00   72
 39  ω     35.00  99.00   0.50    8.00    --  105.40 -99.00  30.00  128
 40  ω     52.00 103.00   0.50    8.00    --  105.40 -77.00 -60.00  102
 41  ω     93.00 175.00   0.50    8.00    --  105.40  37.00 150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170959000
_diffrn_orient_matrix_UB_12      -0.1949119000
_diffrn_orient_matrix_UB_13      0.0344989000
_diffrn_orient_matrix_UB_21      0.1994224000
_diffrn_orient_matrix_UB_22      -0.0008475000
_diffrn_orient_matrix_UB_23      0.0580821000
_diffrn_orient_matrix_UB_31      -0.1483450000
_diffrn_orient_matrix_UB_32      0.0097010000
_diffrn_orient_matrix_UB_33      0.1697018000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1338
_reflns_number_total             1713
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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         0.709
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.143
_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)+(0.1001P)²+0.5590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2110
_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), C4(H4)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_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
S8 S 0.6399(2) 0.26573(19) 0.18943(15) 0.0554(5) Uani 1 1 d . . . . .
S11 S 0.3913(2) 0.23530(19) 0.84129(15) 0.0542(5) Uani 1 1 d . . . . .
C5 C 0.2542(7) 0.4096(6) 0.3603(5) 0.0386(10) Uani 1 1 d . . . . .
C3 C 0.1441(7) 0.3970(6) 0.6508(5) 0.0402(10) Uani 1 1 d . . . . .
C1 C 0.1011(7) 0.4514(6) 0.5032(5) 0.0383(10) Uani 1 1 d . . . . .
C10 C 0.4921(8) 0.2605(7) 0.5142(5) 0.0448(11) Uani 1 1 d . . . . .
H10 H 0.622239 0.197044 0.517969 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2037(8) 0.5327(7) 0.7858(5) 0.0459(12) Uani 1 1 d . . . . .
H6 H -0.303890 0.559190 0.879478 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3425(8) 0.3007(6) 0.6545(6) 0.0429(11) Uani 1 1 d . . . . .
C4 C -0.0161(8) 0.4413(7) 0.7927(5) 0.0455(12) Uani 1 1 d . . . . .
H4 H 0.010714 0.406123 0.890418 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4508(7) 0.3133(7) 0.3699(6) 0.0437(11) Uani 1 1 d . . . . .
C12 C 0.6526(9) 0.1161(8) 0.7953(7) 0.0585(14) Uani 1 1 d . . . . .
H12A H 0.759092 0.189297 0.730482 0.088 Uiso 1 1 calc R U . . .
H12B H 0.650037 0.026146 0.739063 0.088 Uiso 1 1 calc R U . . .
H12C H 0.688468 0.069087 0.891762 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8537(9) 0.1333(8) 0.2492(7) 0.0637(16) Uani 1 1 d . . . . .
H9A H 0.963152 0.100286 0.157292 0.096 Uiso 1 1 calc R U . . .
H9B H 0.797958 0.034053 0.317573 0.096 Uiso 1 1 calc R U . . .
H9C H 0.915191 0.194074 0.305016 0.096 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
S8 C7 1.774(5) . ?
S8 C9 1.782(6) . ?
S11 C2 1.769(5) . ?
S11 C12 1.796(5) . ?
C5 C1 1.422(6) . ?
C5 C6 1.426(6) 2_566 ?
C5 C7 1.414(6) . ?
C3 C1 1.412(6) . ?
C3 C2 1.413(6) . ?
C3 C4 1.441(6) . ?
C1 C1 1.442(9) 2_566 ?
C10 C2 1.392(6) . ?
C10 C7 1.379(7) . ?
C6 C4 1.343(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S8 C9 104.3(3) . . ?
C2 S11 C12 103.8(2) . . ?
C1 C5 C6 118.7(4) . 2_566 ?
C7 C5 C1 118.3(4) . . ?
C7 C5 C6 123.0(4) . 2_566 ?
C1 C3 C2 118.9(4) . . ?
C1 C3 C4 118.9(4) . . ?
C2 C3 C4 122.2(4) . . ?
C5 C1 C1 119.4(5) . 2_566 ?
C3 C1 C5 120.7(4) . . ?
C3 C1 C1 119.9(5) . 2_566 ?
C7 C10 C2 121.1(4) . . ?
C4 C6 C5 122.2(4) . 2_566 ?
C3 C2 S11 117.7(3) . . ?
C10 C2 S11 122.2(4) . . ?
C10 C2 C3 120.1(4) . . ?
C6 C4 C3 120.9(4) . . ?
C5 C7 S8 117.2(4) . . ?
C10 C7 S8 122.0(4) . . ?
C10 C7 C5 120.8(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 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.480
