# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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-perylene_thick_plate_100k_210907
_database_code_depnum_ccdc_archive 'CCDC 2269569'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_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                   4.8621(3)
_cell_length_b                   9.3471(5)
_cell_length_c                   11.0114(8)
_cell_angle_alpha                90.500(5)
_cell_angle_beta                 100.650(5)
_cell_angle_gamma                91.424(4)
_cell_volume                     491.61(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9030
_cell_measurement_theta_min      6.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.230
_diffrn_reflns_theta_min         4.085
_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 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  26.00   0.50    1.39    --  -46.81  19.00   0.00  104
  2  ω    -56.00 -30.00   0.50    5.57    -- -100.00  57.00  90.00   52
  3  ω    -60.00 -29.00   0.50    5.57    -- -100.00  57.00  30.00   62
  4  ω    -66.00 -30.00   0.50    5.57    -- -100.00  57.00   0.00   72
  5  ω    -57.00 -29.00   0.50    5.57    -- -100.00  57.00 -60.00   56
  6  ω    -65.00 -36.00   0.50    5.57    -- -100.00  57.00 -90.00   58
  7  ω    -93.00 -26.00   0.50    1.39    --  -46.81 125.00 -18.00  134
  8  ω    -64.00 -28.00   0.50    5.57    -- -100.00  57.00 120.00   72
  9  ω    -57.00 -29.00   0.50    5.57    -- -100.00  57.00 150.00   56
 10  ω    -93.00 -68.00   0.50    1.39    --  -46.81 145.00 149.00   50
 11  ω     62.00  91.00   0.50    1.39    --   46.81 145.00 149.00   58
 12  ω    136.00 173.00   0.50    5.57    --  105.00 125.00  60.00   74
 13  ω    120.00 174.00   0.50    5.57    --  105.00  57.00 -30.00  108
 14  ω     89.00 132.00   0.50    5.57    --  105.00 125.00 -18.00   86
 15  ω     90.00 115.00   0.50    5.57    --  105.00 125.00  60.00   50
 16  ω     -8.00  19.00   0.50    1.39    --   46.81 -19.00   0.00   54
 17  ω     75.00 100.00   0.50    5.57    --  105.00 -77.00 -90.00   50
 18  ω     86.00 112.00   0.50    5.57    --  105.00-125.00 -96.00   52
 19  ω     56.00 104.00   0.50    5.57    --  105.00 -77.00-180.00   96
 20  ω     34.00  64.00   0.50    5.57    --  105.00 -77.00 -90.00   60
 21  ω     31.00  57.00   0.50    1.39    --   46.81-125.00 -96.00   52
 22  ω     55.00  81.00   0.50    5.57    --  105.00 -77.00  90.00   52
 23  ω     84.00 109.00   0.50    5.57    --  105.00-125.00 150.00   50
 24  ω     92.00 124.00   0.50    5.57    --  105.00-145.00  96.00   64
 25  ω     61.00  87.00   0.50    1.39    --   46.81-145.00  96.00   52
 26  ω     40.00  88.00   0.50    5.57    --  105.00-145.00  96.00   96
 27  ω     47.00 105.00   0.50    5.57    --  105.00 -77.00 120.00  116
 28  ω    -25.00  18.00   0.50    1.39    --   46.81 -19.00 150.00   86
 29  ω   -115.00 -88.00   0.50    1.39    --  -46.81-145.00  96.00   54
 30  ω   -127.00-100.00   0.50    5.57    -- -100.00-145.00  96.00   54
 31  ω   -167.00-119.00   0.50    5.57    -- -100.00-125.00 -30.00   96
 32  ω   -112.00 -85.00   0.50    5.57    -- -100.00-125.00 -30.00   54
 33  ω   -134.00-109.00   0.50    5.57    -- -100.00-125.00 -96.00   50
 34  ω    -63.00 -33.00   0.50    1.39    --  -46.81 -57.00-150.00   60
 35  ω    -14.00  11.00   0.50    1.39    --  -46.81  19.00-180.00   50
 36  ω   -108.00 -78.00   0.50    5.57    -- -100.00 125.00 -18.00   60
 37  ω   -104.00 -79.00   0.50    5.57    -- -100.00 145.00 149.00   50
 38  ω   -165.00-133.00   0.50    5.57    -- -100.00 -37.00 -90.00   64
 39  ω   -118.00 -73.00   0.50    1.39    --  -46.81 -57.00-150.00   90
 40  ω   -172.00 -97.00   0.50    5.57    -- -100.00 -37.00 150.00  150
;
_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      0.1939846000
_diffrn_orient_matrix_UB_12      -0.1074704000
_diffrn_orient_matrix_UB_13      0.0762893000
_diffrn_orient_matrix_UB_21      0.0316961000
_diffrn_orient_matrix_UB_22      -0.0790083000
_diffrn_orient_matrix_UB_23      -0.1198074000
_diffrn_orient_matrix_UB_31      0.2557025000
_diffrn_orient_matrix_UB_32      0.0969238000
_diffrn_orient_matrix_UB_33      -0.0097879000
_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                1567
_reflns_number_total             1942
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.782
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.064
_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)+(0.1111P)²+0.1001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1709
_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:
 C6(H6), C10(H10), C8(H8), C2(H2)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_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
S13 S 0.17999(17) 0.15867(9) 0.23846(8) 0.0322(3) Uani 1 1 d . . . . .
S11 S 0.8416(2) 0.32332(10) 0.94993(8) 0.0384(3) Uani 1 1 d . . . . .
C6 C 0.5979(7) 0.3485(3) 0.3227(3) 0.0273(7) Uani 1 1 d . . . . .
H6 H 0.589305 0.365074 0.237145 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7939(7) 0.4236(3) 0.4081(3) 0.0270(7) Uani 1 1 d . . . . .
C10 C 0.6184(7) 0.2750(3) 0.7011(3) 0.0274(7) Uani 1 1 d . . . . .
H10 H 0.486525 0.209765 0.725508 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8065(6) 0.3987(3) 0.5367(3) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.4106(7) 0.2479(3) 0.3599(3) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.4169(7) 0.2235(4) 0.4829(3) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.288950 0.155941 0.507314 0.035 Uiso 1 1 calc R U . . .
C3 C 1.0058(7) 0.4722(3) 0.6303(3) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.6138(7) 0.2988(3) 0.5743(3) 0.0271(7) Uani 1 1 d . . . . .
C2 C 1.0055(7) 0.4432(4) 0.7524(3) 0.0293(7) Uani 1 1 d . . . . .
H2 H 1.140088 0.490711 0.814106 0.035 Uiso 1 1 calc R U . . .
C1 C 0.8118(7) 0.3453(4) 0.7893(3) 0.0286(7) Uani 1 1 d . . . . .
C14 C -0.0118(8) 0.0354(4) 0.3173(4) 0.0348(8) Uani 1 1 d . . . . .
H14A H -0.141766 -0.022560 0.256540 0.052 Uiso 1 1 calc R U . . .
H14B H -0.117374 0.088623 0.369614 0.052 Uiso 1 1 calc R U . . .
H14C H 0.118948 -0.027351 0.368780 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6006(8) 0.1776(4) 0.9618(4) 0.0397(9) Uani 1 1 d . . . . .
H12A H 0.650324 0.093827 0.917043 0.060 Uiso 1 1 calc R U . . .
H12B H 0.410150 0.205390 0.925849 0.060 Uiso 1 1 calc R U . . .
H12C H 0.609965 0.153928 1.048971 0.060 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
S13 C7 1.766(4) . ?
S13 C14 1.793(3) . ?
S11 C1 1.762(4) . ?
S11 C12 1.796(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(5) . ?
C6 C7 1.408(4) . ?
C5 C4 1.428(5) . ?
C5 C3 1.479(4) 2_766 ?
C10 H10 0.9500 . ?
C10 C9 1.412(5) . ?
C10 C1 1.371(5) . ?
C4 C3 1.435(5) . ?
C4 C9 1.424(4) . ?
C7 C8 1.371(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(5) . ?
C3 C2 1.375(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.412(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S13 C14 103.47(17) . . ?
C1 S11 C12 103.55(18) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C3 121.8(3) . 2_766 ?
C4 C5 C3 119.0(3) . 2_766 ?
C9 C10 H10 119.7 . . ?
C1 C10 H10 119.7 . . ?
C1 C10 C9 120.5(3) . . ?
C5 C4 C3 122.2(3) . . ?
C9 C4 C5 119.3(3) . . ?
C9 C4 C3 118.5(3) . . ?
C6 C7 S13 115.4(3) . . ?
C8 C7 S13 124.3(2) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C3 C5 118.8(3) . 2_766 ?
C2 C3 C5 122.1(3) . 2_766 ?
C2 C3 C4 119.1(3) . . ?
C10 C9 C4 120.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C8 C9 C4 119.4(3) . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C1 C2 H2 118.9 . . ?
C10 C1 S11 124.8(3) . . ?
C10 C1 C2 119.4(3) . . ?
C2 C1 S11 115.7(3) . . ?
S13 C14 H14A 109.5 . . ?
S13 C14 H14B 109.5 . . ?
S13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S13 C7 C8 C9 178.8(2) . . . . ?
C6 C5 C4 C3 179.6(3) . . . . ?
C6 C5 C4 C9 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C5 C6 C7 S13 -178.5(3) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C5 C4 C3 C5 -0.5(5) . . . 2_766 ?
C5 C4 C3 C2 179.8(3) . . . . ?
C5 C4 C9 C10 -178.5(3) . . . . ?
C5 C4 C9 C8 1.4(5) . . . . ?
C5 C3 C2 C1 179.0(3) 2_766 . . . ?
C4 C3 C2 C1 -1.2(5) . . . . ?
C7 C6 C5 C4 0.0(5) . . . . ?
C7 C6 C5 C3 179.1(3) . . . 2_766 ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C3 C5 C4 C3 0.5(5) 2_766 . . . ?
C3 C5 C4 C9 179.8(3) 2_766 . . . ?
C3 C4 C9 C10 0.9(5) . . . . ?
C3 C4 C9 C8 -179.2(3) . . . . ?
C3 C2 C1 S11 -179.5(3) . . . . ?
C3 C2 C1 C10 0.7(5) . . . . ?
C9 C10 C1 S11 -179.2(2) . . . . ?
C9 C10 C1 C2 0.6(5) . . . . ?
C9 C4 C3 C5 -179.8(3) . . . 2_766 ?
C9 C4 C3 C2 0.4(5) . . . . ?
C1 C10 C9 C4 -1.4(5) . . . . ?
C1 C10 C9 C8 178.7(3) . . . . ?
C14 S13 C7 C6 177.3(3) . . . . ?
C14 S13 C7 C8 -2.0(3) . . . . ?
C12 S11 C1 C10 7.2(4) . . . . ?
C12 S11 C1 C2 -172.7(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 1.941
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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-perylene_needle_100k_220315_auto
_database_code_depnum_ccdc_archive 'CCDC 2269572'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.8336(2)
_cell_length_b                   21.9293(8)
_cell_length_c                   9.3596(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.596(3)
_cell_angle_gamma                90
_cell_volume                     991.71(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1100
_cell_measurement_theta_min      5.1400
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63636
_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    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5357
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.364
_diffrn_reflns_theta_min         4.032
_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 0.987
_diffrn_measured_fraction_theta_max 0.908
_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 -42.00   0.50    2.02    --  -45.70 130.00-142.00   52
  2  ω     68.00  93.00   0.50    2.02    --   45.70 138.00  32.00   50
  3  ω     26.00  77.00   0.50    2.02    --   45.70-130.00 145.00  102
  4  ω   -146.00-121.00   0.50    8.07    --  -97.00-138.00 -29.00   50
  5  ω   -149.00-124.00   0.50    8.07    --  -97.00-130.00 145.00   50
  6  ω    -95.00 -70.00   0.50    8.07    --  -97.00 130.00-142.00   50
  7  ω     77.00 110.00   0.50    8.07    --  105.24-138.00 -29.00   66
  8  ω     63.00  88.00   0.50    8.07    --  105.24-130.00 145.00   50
  9  ω     33.00  67.00   0.50    8.07    --  105.24-138.00 -29.00   68
 10  ω     26.00 114.00   0.50    2.02    --   45.70  77.00 -60.00  176
 11  ω    -26.00  19.00   0.50    2.02    --   45.70 -19.00-180.00   90
 12  ω   -111.00 -72.00   0.50    8.07    --  -97.00 125.00 -60.00   78
 13  ω    -52.00 -26.00   0.50    8.07    --  -97.00  45.00   0.00   52
 14  ω    -51.00 -26.00   0.50    8.07    --  -97.00  45.00 -90.00   50
 15  ω    -53.00 -25.00   0.50    8.07    --  -97.00  45.00  30.00   56
 16  ω    -52.00 -26.00   0.50    8.07    --  -97.00  45.00  90.00   52
 17  ω    -53.00 -28.00   0.50    8.07    --  -97.00  45.00  60.00   50
 18  ω   -164.00-110.00   0.50    8.07    --  -97.00 -77.00-120.00  108
 19  ω   -108.00 -79.00   0.50    8.07    --  -97.00 -77.00-120.00   58
 20  ω    -56.00 -26.00   0.50    8.07    --  -97.00 125.00 -60.00   60
 21  ω   -110.00 -71.00   0.50    8.07    --  -97.00 125.00   0.00   78
 22  ω    -60.00 -26.00   0.50    8.07    --  -97.00 125.00   0.00   68
 23  ω    -52.00 -27.00   0.50    8.07    --  -97.00  45.00 -30.00   50
 24  ω     35.00  69.00   0.50    8.07    --  105.24 -77.00 120.00   68
 25  ω     77.00 103.00   0.50    8.07    --  105.24 -77.00 120.00   52
 26  ω     75.00 124.00   0.50    8.07    --  105.24 130.00-142.00   98
;
_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      0.0080330000
_diffrn_orient_matrix_UB_12      -0.0702429000
_diffrn_orient_matrix_UB_13      -0.0029528000
_diffrn_orient_matrix_UB_21      -0.0215409000
_diffrn_orient_matrix_UB_22      -0.0013633000
_diffrn_orient_matrix_UB_23      0.1638653000
_diffrn_orient_matrix_UB_31      -0.3179306000
_diffrn_orient_matrix_UB_32      -0.0016670000
_diffrn_orient_matrix_UB_33      -0.0157953000
_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                1551
_reflns_number_total             1881
_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 1.5-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         0.701
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.090
_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)+(0.1268P)²+2.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2270
_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:
 C6(H6), C10(H10), C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_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
S13 S 0.3112(3) 0.36892(6) 0.15298(13) 0.0313(4) Uani 1 1 d . . . . .
S11 S 0.6022(3) 0.72074(6) 0.32952(14) 0.0355(4) Uani 1 1 d . . . . .
C3 C 0.9420(9) 0.5642(2) 0.4731(5) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.7884(9) 0.5174(2) 0.3982(5) 0.0242(10) Uani 1 1 d . . . . .
C5 C 0.8416(9) 0.4542(2) 0.4227(5) 0.0253(10) Uani 1 1 d . . . . .
C6 C 0.6846(9) 0.4114(2) 0.3442(5) 0.0264(10) Uani 1 1 d . . . . .
H6 H 0.718097 0.369196 0.359456 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5187(9) 0.5972(2) 0.2747(5) 0.0267(10) Uani 1 1 d . . . . .
H10 H 0.376311 0.608535 0.207872 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8801(10) 0.6247(2) 0.4447(5) 0.0290(11) Uani 1 1 d . . . . .
H2 H 0.984856 0.655670 0.492117 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4245(9) 0.4896(2) 0.2195(5) 0.0264(10) Uani 1 1 d . . . . .
H8 H 0.286077 0.501259 0.150761 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4796(9) 0.4292(2) 0.2437(5) 0.0274(10) Uani 1 1 d . . . . .
C9 C 0.5769(9) 0.5351(2) 0.2984(5) 0.0259(10) Uani 1 1 d . . . . .
C12 C 0.3582(11) 0.7239(3) 0.1811(5) 0.0344(12) Uani 1 1 d . . . . .
H12A H 0.434754 0.702660 0.099003 0.052 Uiso 1 1 calc R U . . .
H12B H 0.322080 0.766617 0.155672 0.052 Uiso 1 1 calc R U . . .
H12C H 0.184967 0.704301 0.207628 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6653(10) 0.6417(2) 0.3470(5) 0.0289(11) Uani 1 1 d . . . . .
C14 C 0.0732(10) 0.4072(3) 0.0333(5) 0.0349(12) Uani 1 1 d . . . . .
H14A H 0.175997 0.433382 -0.031388 0.052 Uiso 1 1 calc R U . . .
H14B H -0.053777 0.432151 0.088420 0.052 Uiso 1 1 calc R U . . .
H14C H -0.032682 0.376937 -0.022547 0.052 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
S13 C7 1.759(5) . ?
S13 C14 1.792(5) . ?
S11 C12 1.798(5) . ?
S11 C1 1.768(5) . ?
C3 C4 1.436(7) . ?
C3 C5 1.467(6) 3_766 ?
C3 C2 1.385(7) . ?
C4 C5 1.427(7) . ?
C4 C9 1.419(6) . ?
C5 C6 1.403(7) . ?
C6 C7 1.402(6) . ?
C10 C9 1.407(7) . ?
C10 C1 1.372(7) . ?
C2 C1 1.414(7) . ?
C8 C7 1.369(7) . ?
C8 C9 1.434(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 S13 C14 103.3(3) . . ?
C1 S11 C12 102.6(2) . . ?
C4 C3 C5 118.5(4) . 3_766 ?
C2 C3 C4 119.0(4) . . ?
C2 C3 C5 122.5(4) . 3_766 ?
C5 C4 C3 121.7(4) . . ?
C9 C4 C3 118.6(4) . . ?
C9 C4 C5 119.6(4) . . ?
C4 C5 C3 119.7(4) . 3_766 ?
C6 C5 C3 122.0(4) . 3_766 ?
C6 C5 C4 118.3(4) . . ?
C7 C6 C5 121.8(5) . . ?
C1 C10 C9 120.8(4) . . ?
C3 C2 C1 121.8(5) . . ?
C7 C8 C9 119.6(4) . . ?
C6 C7 S13 115.1(4) . . ?
C8 C7 S13 124.2(4) . . ?
C8 C7 C6 120.7(5) . . ?
C4 C9 C8 120.0(5) . . ?
C10 C9 C4 120.3(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C1 S11 124.4(4) . . ?
C10 C1 C2 119.5(5) . . ?
C2 C1 S11 116.1(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 2.025
_oxdiff_exptl_absorpt_empirical_full_min 0.509
####################################################################### 
# 
# 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-perylene_needle_200k_220315_auto
_database_code_depnum_ccdc_archive 'CCDC 2269573'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.8514(2)
_cell_length_b                   22.0402(9)
_cell_length_c                   9.4012(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.773(3)
_cell_angle_gamma                90
_cell_volume                     1004.75(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2402
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.2690
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68929
_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    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5771
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.397
_diffrn_reflns_theta_min         4.011
_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 0.990
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -47.00   0.50    2.09    --  -45.95 134.00  33.00   84
  2  ω    -88.00 -63.00   0.50    2.09    --  -45.95 134.00-146.00   50
  3  ω     70.00  95.00   0.50    2.09    --   45.95 134.00  33.00   50
  4  ω     34.00  60.00   0.50    2.09    --   45.95-134.00 147.00   52
  5  ω     70.00  95.00   0.50    2.09    --   45.95 134.00-146.00   50
  6  ω   -169.00 -76.00   0.50    5.00    --  -97.00-134.00 -32.00  186
  7  ω   -112.00 -86.00   0.50    5.00    --  -97.00 134.00  33.00   52
  8  ω    -83.00 -34.00   0.50    5.00    --  -97.00 134.00-146.00   98
  9  ω     51.00  76.00   0.50    5.00    --  105.24-134.00 147.00   50
 10  ω     75.00 117.00   0.50    5.00    --  105.24-134.00 -32.00   84
 11  ω    -22.00  23.00   0.50    2.09    --   45.95 -19.00-120.00   90
 12  ω    -26.00   8.00   0.50    2.09    --   45.95 -19.00-150.00   68
 13  ω    -18.00   7.00   0.50    2.09    --   45.95 -19.00 -90.00   50
 14  ω    -27.00   8.00   0.50    2.09    --   45.95 -19.00 -60.00   70
 15  ω    -53.00 -28.00   0.50    5.00    --  -97.00  45.00 -90.00   50
 16  ω    -53.00 -28.00   0.50    5.00    --  -97.00  45.00-120.00   50
 17  ω    -53.00 -28.00   0.50    5.00    --  -97.00  45.00-180.00   50
 18  ω    -53.00 -28.00   0.50    5.00    --  -97.00  45.00-150.00   50
 19  ω   -160.00 -84.00   0.50    5.00    --  -97.00 -45.00  30.00  152
 20  ω     64.00  91.00   0.50    5.00    --  105.24 -77.00  30.00   54
 21  ω     36.00 102.00   0.50    5.00    --  105.24 -77.00 150.00  132
 22  ω     40.00  66.00   0.50    5.00    --  105.24 -61.00-150.00   52
 23  ω     37.00  62.00   0.50    5.00    --  105.24 -61.00 150.00   50
 24  ω    101.00 170.00   0.50    5.00    --  105.24  45.00-150.00  138
;
_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      -0.0007836000
_diffrn_orient_matrix_UB_12      -0.0699359000
_diffrn_orient_matrix_UB_13      -0.0013956000
_diffrn_orient_matrix_UB_21      -0.0206881000
_diffrn_orient_matrix_UB_22      -0.0005874000
_diffrn_orient_matrix_UB_23      0.1632000000
_diffrn_orient_matrix_UB_31      -0.3168117000
_diffrn_orient_matrix_UB_32      0.0002354000
_diffrn_orient_matrix_UB_33      -0.0157098000
_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                1680
_reflns_number_total             1946
_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 1.5-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         0.665
_refine_diff_density_min         -0.456
_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     129
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0792
_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)+(0.0842P)²+3.0403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2088
_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), C8(H8), C2(H2), C6(H6)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_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
S11 S 0.3161(3) 0.63035(6) 0.15190(14) 0.0401(4) Uani 1 1 d . . . . .
S13 S 0.6005(3) 0.28013(6) 0.33299(15) 0.0485(4) Uani 1 1 d . . . . .
C4 C 0.7887(9) 0.4825(2) 0.3988(4) 0.0277(9) Uani 1 1 d . . . . .
C5 C 0.9400(9) 0.4361(2) 0.4743(4) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.8426(9) 0.5456(2) 0.4220(5) 0.0282(9) Uani 1 1 d . . . . .
C10 C 0.4285(9) 0.5100(2) 0.2204(5) 0.0300(10) Uani 1 1 d . . . . .
H10 H 0.289676 0.498276 0.152425 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5178(10) 0.4029(2) 0.2766(5) 0.0318(10) Uani 1 1 d . . . . .
H8 H 0.374444 0.391467 0.210777 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6891(9) 0.5882(2) 0.3440(5) 0.0314(10) Uani 1 1 d . . . . .
H2 H 0.723487 0.630163 0.359060 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5785(9) 0.4651(2) 0.2986(4) 0.0295(10) Uani 1 1 d . . . . .
C1 C 0.4834(9) 0.5704(2) 0.2428(5) 0.0317(10) Uani 1 1 d . . . . .
C6 C 0.8776(10) 0.3760(2) 0.4465(5) 0.0329(10) Uani 1 1 d . . . . .
H6 H 0.981866 0.345326 0.494408 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6646(10) 0.3588(2) 0.3496(5) 0.0343(10) Uani 1 1 d . . . . .
C14 C 0.3613(13) 0.2765(2) 0.1837(5) 0.0475(14) Uani 1 1 d . . . . .
H14A H 0.443478 0.295560 0.100910 0.071 Uiso 1 1 calc R U . . .
H14B H 0.191627 0.298032 0.206745 0.071 Uiso 1 1 calc R U . . .
H14C H 0.318301 0.234012 0.162060 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0765(11) 0.5928(3) 0.0334(6) 0.0441(13) Uani 1 1 d . . . . .
H12A H 0.176814 0.566331 -0.030772 0.066 Uiso 1 1 calc R U . . .
H12B H -0.027489 0.623145 -0.022576 0.066 Uiso 1 1 calc R U . . .
H12C H -0.051328 0.568509 0.088482 0.066 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
S11 C1 1.759(5) . ?
S11 C12 1.788(6) . ?
S13 C7 1.768(5) . ?
S13 C14 1.795(5) . ?
C4 C5 1.434(6) . ?
C4 C3 1.432(6) . ?
C4 C9 1.419(6) . ?
C5 C3 1.470(6) 3_766 ?
C5 C6 1.380(6) . ?
C3 C2 1.393(6) . ?
C10 C9 1.421(6) . ?
C10 C1 1.371(7) . ?
C8 C9 1.416(7) . ?
C8 C7 1.376(7) . ?
C2 C1 1.413(6) . ?
C6 C7 1.409(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 S11 C12 103.7(3) . . ?
C7 S13 C14 102.7(2) . . ?
C3 C4 C5 121.9(4) . . ?
C9 C4 C5 118.8(4) . . ?
C9 C4 C3 119.2(4) . . ?
C4 C5 C3 118.6(4) . 3_766 ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C3 122.5(4) . 3_766 ?
C4 C3 C5 119.5(4) . 3_766 ?
C2 C3 C4 118.8(4) . . ?
C2 C3 C5 121.7(4) . 3_766 ?
C1 C10 C9 120.2(4) . . ?
C7 C8 C9 120.6(4) . . ?
C3 C2 C1 121.5(5) . . ?
C4 C9 C10 120.0(4) . . ?
C8 C9 C4 120.0(4) . . ?
C8 C9 C10 119.9(4) . . ?
C10 C1 S11 124.7(3) . . ?
C10 C1 C2 120.2(4) . . ?
C2 C1 S11 115.1(4) . . ?
C5 C6 C7 122.2(4) . . ?
C8 C7 S13 124.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C6 C7 S13 116.5(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 2.864
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# 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-perylene_thick_plate_200k_210908
_database_code_depnum_ccdc_archive 'CCDC 2269570'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
_chemical_oxdiff_usercomment     slow
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                   4.8846(3)
_cell_length_b                   9.3854(5)
_cell_length_c                   11.0554(4)
_cell_angle_alpha                90.232(4)
_cell_angle_beta                 100.626(4)
_cell_angle_gamma                91.646(4)
_cell_volume                     497.90(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      76.6580
_cell_measurement_theta_min      4.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5072
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.422
_diffrn_reflns_theta_min         4.069
_diffrn_ambient_temperature      200(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 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 114.00   0.50    2.15    --   47.06  77.00 -30.00  176
  2  ω     70.00  97.00   0.50    2.15    --   47.06  77.00  60.00   54
  3  ω     66.00 113.00   0.50    2.15    --   47.06 140.00 164.00   94
  4  ω     95.00 132.00   0.50    8.61    --  105.00 140.00 164.00   74
  5  ω     98.00 136.00   0.50    8.61    --  105.00 129.00  -8.00   76
  6  ω     96.00 174.00   0.50    8.61    --  105.00  19.00   0.00  156
  7  ω     76.00 106.00   0.50    8.61    --  105.00 -99.00 -60.00   60
  8  ω     60.00  86.00   0.50    8.61    --  105.00 -77.00-150.00   52
  9  ω     59.00 114.00   0.50    8.61    --  105.00-129.00 -82.00  110
 10  ω     43.00  69.00   0.50    2.15    --   47.06-129.00 -82.00   52
 11  ω     34.00  71.00   0.50    8.61    --  105.00 -99.00 -60.00   74
 12  ω     42.00 106.00   0.50    8.61    --  105.00 -77.00 -60.00  128
 13  ω     56.00 101.00   0.50    2.15    --   47.06-140.00 104.00   90
 14  ω     98.00 123.00   0.50    8.61    --  105.00-140.00 104.00   50
 15  ω     74.00 106.00   0.50    8.61    --  105.00 -99.00 150.00   64
 16  ω     41.00  66.00   0.50    8.61    --  105.00 -57.00 120.00   50
 17  ω     38.00  66.00   0.50    8.61    --  105.00 -99.00 150.00   56
 18  ω     37.00  65.00   0.50    8.61    --  105.00 -57.00 150.00   56
 19  ω     33.00  80.00   0.50    8.61    --  105.00 -99.00 120.00   94
 20  ω     33.00  62.00   0.50    8.61    --  105.00 -57.00  60.00   58
 21  ω    -84.00 -54.00   0.50    2.15    --  -47.06 129.00  -8.00   60
 22  ω    -21.00  26.00   0.50    2.15    --  -47.06  19.00 120.00   94
 23  ω    -66.00 -36.00   0.50    8.61    -- -100.00  57.00 -60.00   60
 24  ω    -63.00 -34.00   0.50    8.61    -- -100.00  57.00-150.00   58
 25  ω   -106.00 -34.00   0.50    8.61    -- -100.00 129.00  -8.00  144
 26  ω    -98.00 -71.00   0.50    2.15    --  -47.06 140.00 164.00   54
 27  ω   -101.00 -76.00   0.50    8.61    -- -100.00 140.00 164.00   50
 28  ω   -174.00 -90.00   0.50    8.61    -- -100.00 -19.00 120.00  168
 29  ω   -134.00-108.00   0.50    8.61    -- -100.00 -57.00 150.00   52
 30  ω   -117.00 -74.00   0.50    2.15    --  -47.06-140.00 104.00   86
 31  ω   -120.00 -89.00   0.50    8.61    -- -100.00 -57.00   0.00   62
 32  ω   -160.00 -93.00   0.50    8.61    -- -100.00-140.00 104.00  134
 33  ω   -171.00-115.00   0.50    8.61    -- -100.00 -37.00  90.00  112
 34  ω   -167.00-142.00   0.50    8.61    -- -100.00 -57.00 150.00   50
;
_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      0.1758745000
_diffrn_orient_matrix_UB_12      -0.0909392000
_diffrn_orient_matrix_UB_13      0.0992915000
_diffrn_orient_matrix_UB_21      0.0763195000
_diffrn_orient_matrix_UB_22      -0.0965253000
_diffrn_orient_matrix_UB_23      -0.1010821000
_diffrn_orient_matrix_UB_31      0.2575088000
_diffrn_orient_matrix_UB_32      0.0968547000
_diffrn_orient_matrix_UB_33      -0.0052261000
_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                1565
_reflns_number_total             1981
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.436
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.069
_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)+(0.0915P)²+0.0658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1565
_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:
 C6(H6), C10(H10), C8(H8), C2(H2)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_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
S13 S 0.18491(16) 0.15961(8) 0.23980(7) 0.0437(3) Uani 1 1 d . . . . .
S11 S 0.8371(2) 0.32383(9) 0.94800(7) 0.0559(3) Uani 1 1 d . . . . .
C6 C 0.6013(6) 0.3490(3) 0.3243(3) 0.0341(6) Uani 1 1 d . . . . .
H6 H 0.592483 0.366218 0.239039 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0040(5) 0.4721(3) 0.6298(3) 0.0315(6) Uani 1 1 d . . . . .
C5 C 0.7968(5) 0.4236(3) 0.4087(3) 0.0307(6) Uani 1 1 d . . . . .
C4 C 0.8068(5) 0.3988(3) 0.5370(2) 0.0297(6) Uani 1 1 d . . . . .
C10 C 0.6187(6) 0.2749(3) 0.6999(3) 0.0362(6) Uani 1 1 d . . . . .
H10 H 0.488390 0.208827 0.724001 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4195(6) 0.2234(3) 0.4831(3) 0.0350(6) Uani 1 1 d . . . . .
H8 H 0.292668 0.155555 0.507544 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6150(6) 0.2992(3) 0.5739(3) 0.0331(6) Uani 1 1 d . . . . .
C7 C 0.4138(6) 0.2480(3) 0.3608(3) 0.0348(6) Uani 1 1 d . . . . .
C2 C 1.0033(6) 0.4440(3) 0.7521(3) 0.0367(6) Uani 1 1 d . . . . .
H2 H 1.136368 0.491700 0.813583 0.044 Uiso 1 1 calc R U . . .
C1 C 0.8096(6) 0.3460(3) 0.7880(3) 0.0374(6) Uani 1 1 d . . . . .
C14 C -0.0088(7) 0.0363(3) 0.3177(3) 0.0482(8) Uani 1 1 d . . . . .
H14A H -0.140212 -0.019840 0.256919 0.072 Uiso 1 1 calc R U . . .
H14B H -0.111727 0.089087 0.370604 0.072 Uiso 1 1 calc R U . . .
H14C H 0.119872 -0.027551 0.368146 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6002(8) 0.1790(4) 0.9605(3) 0.0558(9) Uani 1 1 d . . . . .
H12A H 0.647336 0.096522 0.914492 0.084 Uiso 1 1 calc R U . . .
H12B H 0.409777 0.206863 0.926473 0.084 Uiso 1 1 calc R U . . .
H12C H 0.613123 0.153893 1.047246 0.084 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
S13 C7 1.764(3) . ?
S13 C14 1.795(3) . ?
S11 C1 1.762(3) . ?
S11 C12 1.782(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C6 C7 1.410(4) . ?
C3 C5 1.479(4) 2_766 ?
C3 C4 1.430(4) . ?
C3 C2 1.380(4) . ?
C5 C4 1.430(4) . ?
C4 C9 1.418(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.409(4) . ?
C10 C1 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.424(4) . ?
C8 C7 1.369(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.411(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S13 C14 103.64(15) . . ?
C1 S11 C12 103.88(15) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 H6 119.0 . . ?
C4 C3 C5 118.7(2) . 2_766 ?
C2 C3 C5 121.9(2) . 2_766 ?
C2 C3 C4 119.4(2) . . ?
C6 C5 C3 121.9(2) . 2_766 ?
C6 C5 C4 118.9(2) . . ?
C4 C5 C3 119.3(2) . 2_766 ?
C5 C4 C3 122.0(2) . . ?
C9 C4 C3 118.7(2) . . ?
C9 C4 C5 119.3(2) . . ?
C9 C10 H10 119.8 . . ?
C1 C10 H10 119.8 . . ?
C1 C10 C9 120.5(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C4 C9 C8 119.7(2) . . ?
C10 C9 C4 120.2(2) . . ?
C10 C9 C8 120.1(2) . . ?
C6 C7 S13 115.5(2) . . ?
C8 C7 S13 124.5(2) . . ?
C8 C7 C6 120.0(3) . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C10 C1 S11 124.8(2) . . ?
C10 C1 C2 119.7(3) . . ?
C2 C1 S11 115.5(2) . . ?
S13 C14 H14A 109.5 . . ?
S13 C14 H14B 109.5 . . ?
S13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S11 C12 H12A 109.5 . . ?
S11 C12 H12B 109.5 . . ?
S11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C5 C4 C3 180.0(2) . . . . ?
C6 C5 C4 C9 -0.3(4) . . . . ?
C3 C5 C4 C3 0.0(4) 2_766 . . . ?
C3 C5 C4 C9 179.7(2) 2_766 . . . ?
C3 C4 C9 C10 0.7(4) . . . . ?
C3 C4 C9 C8 -179.1(2) . . . . ?
C3 C2 C1 S11 -179.6(2) . . . . ?
C3 C2 C1 C10 0.9(4) . . . . ?
C5 C6 C7 S13 -178.3(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C5 C3 C4 C5 0.0(4) 2_766 . . . ?
C5 C3 C4 C9 -179.7(2) 2_766 . . . ?
C5 C3 C2 C1 178.9(3) 2_766 . . . ?
C5 C4 C9 C10 -179.1(2) . . . . ?
C5 C4 C9 C8 1.2(4) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
C9 C10 C1 S11 -179.5(2) . . . . ?
C9 C10 C1 C2 -0.1(4) . . . . ?
C9 C8 C7 S13 179.2(2) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C7 C6 C5 C3 179.1(2) . . . 2_766 ?
C7 C6 C5 C4 -0.9(4) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C2 C3 C4 C5 179.9(2) . . . . ?
C2 C3 C4 C9 0.2(4) . . . . ?
C1 C10 C9 C4 -0.7(4) . . . . ?
C1 C10 C9 C8 179.0(3) . . . . ?
C14 S13 C7 C6 177.6(2) . . . . ?
C14 S13 C7 C8 -1.8(3) . . . . ?
C12 S11 C1 C10 6.9(3) . . . . ?
C12 S11 C1 C2 -172.5(2) . . . . ?

_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 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.401
####################################################################### 
# 
# 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-perylene_thick_plate_300k_210907_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2269571'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_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                   4.9002(2)
_cell_length_b                   9.4430(3)
_cell_length_c                   11.1082(3)
_cell_angle_alpha                89.753(2)
_cell_angle_beta                 79.354(3)
_cell_angle_gamma                88.001(3)
_cell_volume                     504.85(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.1650
_cell_measurement_theta_min      4.0110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79512
_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    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8200
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.268
_diffrn_reflns_theta_min         4.049
_diffrn_ambient_temperature      300(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 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  25.00   0.50    4.00    --  -47.06  37.00 -60.00  134
  2  ω     72.00 118.00   0.50    4.00    --   47.06 132.00 -22.00   92
  3  ω     94.00 175.00   0.50   15.00    --  105.00  37.00 -30.00  162
  4  ω     94.00 175.00   0.50   15.00    --  105.00  19.00  60.00  162
  5  ω     69.00 118.00   0.50    4.00    --   47.06 136.00 154.00   98
  6  ω     69.00 175.00   0.50   15.00    --  105.00 136.00 154.00  212
  7  ω     33.00  66.00   0.50   15.00    --  105.00 -57.00 120.00   66
  8  ω     33.00 106.00   0.50   15.00    --  105.00 -99.00 150.00  146
  9  ω     23.00 100.00   0.50    4.00    --   47.06-136.00  90.00  154
 10  ω     33.00 120.00   0.50   15.00    --  105.00-136.00  90.00  174
 11  ω     33.00 117.00   0.50   15.00    --  105.00-132.00 -92.00  168
 12  ω     33.00 106.00   0.50   15.00    --  105.00 -99.00 -60.00  146
 13  ω     33.00 106.00   0.50   15.00    --  105.00 -77.00   0.00  146
 14  ω     33.00  66.00   0.50   15.00    --  105.00 -57.00 -90.00   66
 15  ω     33.00 106.00   0.50   15.00    --  105.00 -99.00 -90.00  146
 16  ω     33.00 106.00   0.50   15.00    --  105.00 -77.00  60.00  146
 17  ω     21.00  98.00   0.50    4.00    --   47.06-132.00 -92.00  154
 18  ω     33.00  66.00   0.50   15.00    --  105.00 -57.00-150.00   66
 19  ω     26.00 118.00   0.50    4.00    --   47.06  77.00 150.00  184
 20  ω    -66.00 -28.00   0.50   15.00    -- -100.00  57.00-150.00   76
 21  ω    -97.00 -27.00   0.50    4.00    --  -47.06 132.00 -22.00  140
 22  ω    -66.00 -28.00   0.50   15.00    -- -100.00  57.00 120.00   76
 23  ω   -100.00 -29.00   0.50    4.00    --  -47.06 136.00 154.00  142
 24  ω   -120.00 -29.00   0.50   15.00    -- -100.00 136.00 154.00  182
 25  ω   -116.00 -28.00   0.50   15.00    -- -100.00 132.00 -22.00  176
 26  ω   -119.00 -37.00   0.50    4.00    --  -47.06 -37.00 150.00  164
 27  ω   -118.00 -29.00   0.50    4.00    --  -47.06 -77.00   0.00  178
 28  ω   -172.00 -75.00   0.50   15.00    -- -100.00-136.00  90.00  194
 29  ω   -172.00 -89.00   0.50   15.00    -- -100.00 -37.00 -90.00  166
 30  ω   -172.00 -82.00   0.50   15.00    -- -100.00-125.00-150.00  180
 31  ω   -172.00 -89.00   0.50   15.00    -- -100.00 -37.00 -30.00  166
 32  ω   -174.00 -89.00   0.50   15.00    -- -100.00 -19.00 120.00  170
;
_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      0.1830807000
_diffrn_orient_matrix_UB_12      0.1099834000
_diffrn_orient_matrix_UB_13      -0.0759684000
_diffrn_orient_matrix_UB_21      0.0419094000
_diffrn_orient_matrix_UB_22      0.0725141000
_diffrn_orient_matrix_UB_23      0.1189012000
_diffrn_orient_matrix_UB_31      0.2591880000
_diffrn_orient_matrix_UB_32      -0.0964043000
_diffrn_orient_matrix_UB_33      0.0022477000
_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                1600
_reflns_number_total             2038
_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 1.5-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         0.304
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.084
_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)+(0.0834P)²+0.0675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1394
_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:
 C6(H6), C10(H10), C8(H8), C2(H2)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_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
S13 S 0.80902(14) 0.16037(7) 0.24109(6) 0.0585(3) Uani 1 1 d . . . . .
S11 S 0.16957(19) 0.32492(9) 0.94578(6) 0.0769(3) Uani 1 1 d . . . . .
C3 C -0.0021(4) 0.4721(2) 0.6289(2) 0.0397(5) Uani 1 1 d . . . . .
C5 C 0.2019(4) 0.4235(2) 0.4092(2) 0.0391(5) Uani 1 1 d . . . . .
C9 C 0.3845(5) 0.2990(2) 0.5736(2) 0.0415(5) Uani 1 1 d . . . . .
C6 C 0.3953(5) 0.3490(2) 0.3252(2) 0.0443(5) Uani 1 1 d . . . . .
H6 H 0.402737 0.365878 0.242176 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1920(4) 0.3989(2) 0.53673(19) 0.0381(5) Uani 1 1 d . . . . .
C10 C 0.3818(5) 0.2751(2) 0.6990(2) 0.0465(5) Uani 1 1 d . . . . .
H10 H 0.509533 0.210542 0.722551 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5822(5) 0.2479(2) 0.3615(2) 0.0443(5) Uani 1 1 d . . . . .
C8 C 0.5771(5) 0.2237(2) 0.4832(2) 0.0454(5) Uani 1 1 d . . . . .
H8 H 0.701020 0.157187 0.507012 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0006(5) 0.4441(2) 0.7503(2) 0.0471(5) Uani 1 1 d . . . . .
H2 H -0.127948 0.491255 0.810147 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1936(5) 0.3457(3) 0.7865(2) 0.0499(6) Uani 1 1 d . . . . .
C14 C 1.0037(6) 0.0370(3) 0.3172(3) 0.0623(7) Uani 1 1 d . . . . .
H14A H 1.126323 -0.019771 0.257456 0.093 Uiso 1 1 calc R U . . .
H14B H 0.878709 -0.023240 0.369093 0.093 Uiso 1 1 calc R U . . .
H14C H 1.110763 0.087588 0.365965 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4030(8) 0.1805(4) 0.9593(3) 0.0821(10) Uani 1 1 d . . . . .
H12A H 0.354832 0.100153 0.915952 0.123 Uiso 1 1 calc R U . . .
H12B H 0.391627 0.156944 1.044193 0.123 Uiso 1 1 calc R U . . .
H12C H 0.589074 0.206349 0.925080 0.123 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
S13 C7 1.762(2) . ?
S13 C14 1.788(3) . ?
S11 C1 1.761(2) . ?
S11 C12 1.773(3) . ?
C3 C5 1.480(3) 2_566 ?
C3 C4 1.425(3) . ?
C3 C2 1.376(3) . ?
C5 C6 1.377(3) . ?
C5 C4 1.427(3) . ?
C9 C4 1.423(3) . ?
C9 C10 1.407(3) . ?
C9 C8 1.419(3) . ?
C6 C7 1.408(3) . ?
C10 C1 1.368(3) . ?
C7 C8 1.366(3) . ?
C2 C1 1.413(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
C7 S13 C14 104.00(12) . . ?
C1 S11 C12 104.00(14) . . ?
C4 C3 C5 118.79(19) . 2_566 ?
C2 C3 C5 121.8(2) . 2_566 ?
C2 C3 C4 119.41(19) . . ?
C6 C5 C3 122.0(2) . 2_566 ?
C6 C5 C4 119.16(19) . . ?
C4 C5 C3 118.87(19) . 2_566 ?
C10 C9 C4 119.9(2) . . ?
C10 C9 C8 120.59(19) . . ?
C8 C9 C4 119.5(2) . . ?
C5 C6 C7 121.9(2) . . ?
C3 C4 C5 122.33(19) . . ?
C9 C4 C3 118.65(19) . . ?
C9 C4 C5 119.01(19) . . ?
C1 C10 C9 120.8(2) . . ?
C6 C7 S13 115.42(17) . . ?
C8 C7 S13 124.84(17) . . ?
C8 C7 C6 119.7(2) . . ?
C7 C8 C9 120.7(2) . . ?
C3 C2 C1 121.7(2) . . ?
C10 C1 S11 125.07(18) . . ?
C10 C1 C2 119.4(2) . . ?
C2 C1 S11 115.52(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.534

####################################################################### 
# 
# 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-perylene_needle_300k_220217_auto
_database_code_depnum_ccdc_archive 'CCDC 2269574'
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN CEMS
Japan
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_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         'C24 H20 S4'
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.8598(2)
_cell_length_b                   22.1181(10)
_cell_length_c                   9.4583(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.098(4)
_cell_angle_gamma                90
_cell_volume                     1015.99(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.1520
_cell_measurement_theta_min      4.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63391
_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    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.390
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   0.50    3.00    --  -47.75 133.00-145.00   50
  2  ω     54.00  92.00   0.50    3.00    --   47.75-133.00 146.00   76
  3  ω     73.00 119.00   0.50    3.00    --   47.75 133.00-145.00   92
  4  ω     81.00 107.00   0.50    3.00    --   47.75 135.00  32.00   52
  5  ω   -140.00-111.00   0.50   10.00    --  -97.00-135.00 -32.00   58
  6  ω   -123.00 -94.00   0.50   10.00    --  -97.00-133.00 146.00   58
  7  ω     52.00 114.00   0.50   10.00    --  104.94-135.00 -32.00  124
  8  ω     70.00  96.00   0.50   10.00    --  104.94-133.00 146.00   52
  9  ω     99.00 124.00   0.50   10.00    --  104.94 133.00-145.00   50
 10  ω     35.00 116.00   0.50    3.00    --   47.75  57.00-150.00  162
 11  ω    -24.00   1.00   0.50    3.00    --   47.75 -19.00-150.00   50
 12  ω    -14.00  18.00   0.50    3.00    --   47.75 -19.00 -90.00   64
 13  ω    -65.00 -36.00   0.50   10.00    --  -97.00  57.00  60.00   58
 14  ω   -110.00 -72.00   0.50   10.00    --  -97.00 125.00 120.00   76
 15  ω    -64.00 -31.00   0.50   10.00    --  -97.00 125.00 120.00   66
 16  ω   -161.00 -90.00   0.50   10.00    --  -97.00 -37.00 -90.00  142
 17  ω   -167.00-103.00   0.50   10.00    --  -97.00 -99.00   0.00  128
 18  ω     71.00 104.00   0.50   10.00    --  104.94 -77.00 150.00   66
 19  ω     36.00  65.00   0.50   10.00    --  104.94 -57.00  90.00   58
 20  ω     36.00  66.00   0.50   10.00    --  104.94 -57.00-180.00   60
 21  ω     37.00  65.00   0.50   10.00    --  104.94 -57.00 150.00   56
 22  ω    101.00 174.00   0.50   10.00    --  104.94  19.00 -30.00  146
;
_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      0.0031456000
_diffrn_orient_matrix_UB_12      -0.0696459000
_diffrn_orient_matrix_UB_13      -0.0001477000
_diffrn_orient_matrix_UB_21      -0.0146320000
_diffrn_orient_matrix_UB_22      -0.0001394000
_diffrn_orient_matrix_UB_23      0.1625018000
_diffrn_orient_matrix_UB_31      -0.3167345000
_diffrn_orient_matrix_UB_32      -0.0006852000
_diffrn_orient_matrix_UB_33      -0.0134099000
_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                1687
_reflns_number_total             2007
_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 1.5-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         0.428
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.107
_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)+(0.0838P)²+0.6872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1615
_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:
 C6(H6), C8(H8), C2(H2), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C)
;
_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
S13 S 0.32254(18) 0.62954(4) 0.15015(9) 0.0538(3) Uani 1 1 d . . . . .
S11 S 0.5953(2) 0.28138(4) 0.33787(11) 0.0668(4) Uani 1 1 d . . . . .
C3 C 0.9380(5) 0.43661(13) 0.4752(3) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.8439(5) 0.54536(12) 0.4206(3) 0.0342(6) Uani 1 1 d . . . . .
C4 C 0.7897(5) 0.48233(12) 0.3993(3) 0.0335(6) Uani 1 1 d . . . . .
C6 C 0.6934(6) 0.58719(14) 0.3427(3) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.728615 0.628110 0.356898 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4302(6) 0.50945(14) 0.2206(3) 0.0398(6) Uani 1 1 d . . . . .
H8 H 0.293689 0.497900 0.154628 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5790(6) 0.46503(13) 0.2990(3) 0.0368(6) Uani 1 1 d . . . . .
C2 C 0.8738(6) 0.37668(13) 0.4496(3) 0.0414(7) Uani 1 1 d . . . . .
H2 H 0.973607 0.346808 0.498008 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5174(6) 0.40340(14) 0.2783(3) 0.0413(7) Uani 1 1 d . . . . .
H10 H 0.377429 0.392274 0.213856 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4875(6) 0.56986(14) 0.2420(3) 0.0386(6) Uani 1 1 d . . . . .
C1 C 0.6617(6) 0.35948(14) 0.3524(3) 0.0429(7) Uani 1 1 d . . . . .
C14 C 0.0819(7) 0.59276(19) 0.0317(4) 0.0583(9) Uani 1 1 d . . . . .
H14A H 0.179239 0.567421 -0.031964 0.087 Uiso 1 1 calc R U . . .
H14B H -0.021482 0.622587 -0.021358 0.087 Uiso 1 1 calc R U . . .
H14C H -0.041344 0.568490 0.084871 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3625(10) 0.27664(17) 0.1879(4) 0.0712(12) Uani 1 1 d . . . . .
H12A H 0.445109 0.294764 0.107602 0.107 Uiso 1 1 calc R U . . .
H12B H 0.195362 0.297640 0.207698 0.107 Uiso 1 1 calc R U . . .
H12C H 0.321859 0.234977 0.167888 0.107 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
S13 C7 1.757(3) . ?
S13 C14 1.785(4) . ?
S11 C1 1.762(3) . ?
S11 C12 1.784(4) . ?
C3 C5 1.475(4) 3_766 ?
C3 C4 1.421(4) . ?
C3 C2 1.381(4) . ?
C5 C4 1.432(4) . ?
C5 C6 1.377(4) . ?
C4 C9 1.422(4) . ?
C6 C7 1.409(4) . ?
C8 C9 1.414(4) . ?
C8 C7 1.378(4) . ?
C9 C10 1.408(4) . ?
C2 C1 1.409(4) . ?
C10 C1 1.375(4) . ?

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 S13 C14 104.14(16) . . ?
C1 S11 C12 103.20(16) . . ?
C4 C3 C5 118.9(2) . 3_766 ?
C2 C3 C5 121.9(3) . 3_766 ?
C2 C3 C4 119.2(2) . . ?
C4 C5 C3 118.8(2) . 3_766 ?
C6 C5 C3 122.0(3) . 3_766 ?
C6 C5 C4 119.2(2) . . ?
C3 C4 C5 122.3(2) . . ?
C3 C4 C9 119.0(2) . . ?
C9 C4 C5 118.7(2) . . ?
C5 C6 C7 122.0(3) . . ?
C7 C8 C9 120.0(3) . . ?
C8 C9 C4 120.3(3) . . ?
C10 C9 C4 119.8(3) . . ?
C10 C9 C8 119.9(3) . . ?
C3 C2 C1 121.9(3) . . ?
C1 C10 C9 120.8(3) . . ?
C6 C7 S13 115.4(2) . . ?
C8 C7 S13 124.7(2) . . ?
C8 C7 C6 119.8(3) . . ?
C2 C1 S11 116.3(2) . . ?
C10 C1 S11 124.4(2) . . ?
C10 C1 C2 119.3(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 1.606
_oxdiff_exptl_absorpt_empirical_full_min 0.621
