# 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_tx209
_database_code_depnum_ccdc_archive 'CCDC 2282393'
loop_
_audit_author_name
_audit_author_address
BTA
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 S'
_chemical_formula_sum            'C22 H14 S'
_chemical_formula_weight         310.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
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                   5.96810(10)
_cell_length_b                   7.52570(10)
_cell_length_c                   32.8655(3)
_cell_angle_alpha                86.5170(10)
_cell_angle_beta                 85.9290(10)
_cell_angle_gamma                89.8220(10)
_cell_volume                     1469.68(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15661
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.2940
_cell_measurement_theta_min      2.6860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.522
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_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  26.00   0.50    0.30    --  -47.20  73.00-158.00  188
  2  ω     26.00 120.00   0.50    0.30    --   47.20  73.00-158.00  188
  3  ω    -24.00  68.00   0.50    0.30    --   47.20 -73.00  72.00  184
  4  ω   -168.00 -78.00   0.50    0.50    --  -99.00 -73.00  72.00  180
  5  ω     31.00 124.00   0.50    0.50    --  103.25 -73.00  72.00  186
  6  ω     82.00 169.00   0.50    0.50    --  103.25  73.00-158.00  174
  7  ω    -95.00 -10.00   0.50    0.30    --  -47.20 125.00 150.00  170
  8  ω   -120.00 -26.00   0.50    0.30    --  -47.20 -73.00  72.00  188
  9  ω   -120.00 -71.00   0.50    0.30    --  -47.20-125.00-180.00   98
 10  ω     35.00 120.00   0.50    0.30    --   47.20  38.00 -60.00  170
 11  ω   -168.00 -86.00   0.50    0.50    --  -99.00 -30.00   0.00  164
 12  ω   -115.00 -26.00   0.50    0.50    --  -99.00  61.00  30.00  178
 13  ω   -168.00 -86.00   0.50    0.50    --  -99.00 -30.00  90.00  164
 14  ω   -115.00 -26.00   0.50    0.50    --  -99.00  61.00 -30.00  178
 15  ω   -120.00 -26.00   0.50    0.50    --  -99.00  73.00-158.00  188
 16  ω     31.00 126.00   0.50    0.50    --  103.25 -77.00 -90.00  190
 17  ω     31.00 117.00   0.50    0.50    --  103.25-125.00-150.00  172
 18  ω     77.00 169.00   0.50    0.50    --  103.25 125.00 -60.00  184
 19  ω     31.00 109.00   0.50    0.50    --  103.25 -94.00 -90.00  156
 20  ω     31.00 109.00   0.50    0.50    --  103.25 -94.00  60.00  156
 21  ω     31.00 117.00   0.50    0.50    --  103.25-125.00  90.00  172
 22  ω     31.00 109.00   0.50    0.50    --  103.25 -94.00  90.00  156
 23  ω    119.00 167.00   0.50    0.50    --  103.25  30.00-120.00   96
 24  ω     64.00 107.00   0.50    0.50    --  103.25 -94.00-180.00   86
 25  ω    104.00 169.00   0.50    0.50    --  103.25  45.00 -60.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089073000
_diffrn_orient_matrix_UB_12      -0.1579686000
_diffrn_orient_matrix_UB_13      -0.0277653000
_diffrn_orient_matrix_UB_21      -0.1977029000
_diffrn_orient_matrix_UB_22      -0.0885941000
_diffrn_orient_matrix_UB_23      0.0262889000
_diffrn_orient_matrix_UB_31      -0.1667488000
_diffrn_orient_matrix_UB_32      0.0962168000
_diffrn_orient_matrix_UB_33      -0.0274686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5597
_reflns_number_total             5874
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.142
_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)+(0.0495P)²+1.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2A, C3A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C2A(H2A), C3A(H3A), C4A(H4A),
  C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A), C14A(H14A), C16A(H16A),
 C17A(H17A), C19A(H19A), C20A(H20A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42819(10) 1.01459(8) 0.55134(2) 0.03543(16) Uani 1 1 d . . . . .
C1 C 0.1284(3) 0.9295(3) 0.87394(7) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.2545(4) 0.9642(3) 0.90786(7) 0.0298(5) Uani 1 1 d . . . . .
H2 H 0.395336 1.017193 0.903219 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1718(4) 0.9209(3) 0.94723(7) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.255676 0.945735 0.968996 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0412(4) 0.8385(3) 0.95469(7) 0.0344(5) Uani 1 1 d . . . . .
H4 H -0.095504 0.808657 0.981450 0.041 Uiso 1 1 calc R . . . .
C5 C -0.1682(4) 0.8021(3) 0.92332(7) 0.0312(5) Uani 1 1 d . . . . .
H5 H -0.307918 0.748143 0.928891 0.037 Uiso 1 1 calc R . . . .
C6 C -0.0879(3) 0.8463(3) 0.88185(7) 0.0262(4) Uani 1 1 d . . . . .
C7 C -0.2132(3) 0.8107(3) 0.84875(7) 0.0272(4) Uani 1 1 d . . . . .
H7 H -0.354462 0.758838 0.853733 0.033 Uiso 1 1 calc R . . . .
C8 C -0.1303(3) 0.8514(3) 0.80849(7) 0.0249(4) Uani 1 1 d . . . . .
C9 C -0.2494(3) 0.8105(3) 0.77410(7) 0.0267(4) Uani 1 1 d . . . . .
H9 H -0.393619 0.763422 0.778459 0.032 Uiso 1 1 calc R . . . .
C10 C -0.1586(3) 0.8382(3) 0.73528(7) 0.0269(4) Uani 1 1 d . . . . .
H10 H -0.240886 0.807751 0.713737 0.032 Uiso 1 1 calc R . . . .
C11 C 0.0632(3) 0.9140(3) 0.72651(6) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.1751(3) 0.9644(3) 0.75912(6) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.313305 1.021232 0.754069 0.029 Uiso 1 1 calc R . . . .
C13 C 0.0868(3) 0.9326(3) 0.80055(6) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.2101(3) 0.9718(3) 0.83358(6) 0.0248(4) Uani 1 1 d . . . . .
H14 H 0.349252 1.027192 0.828570 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1639(3) 0.9328(3) 0.68382(6) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.3776(3) 1.0121(3) 0.67483(7) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.456101 1.048801 0.696291 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4744(3) 1.0373(3) 0.63545(7) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.616322 1.088163 0.630501 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3545(4) 0.9849(3) 0.60330(7) 0.0284(4) Uani 1 1 d . . . . .
C19 C 0.1819(4) 0.9135(3) 0.54014(7) 0.0360(5) Uani 1 1 d . . . . .
H19 H 0.145311 0.896299 0.513627 0.043 Uiso 1 1 calc R . . . .
C20 C 0.0486(4) 0.8623(3) 0.57345(7) 0.0327(5) Uani 1 1 d . . . . .
H20 H -0.089841 0.807068 0.572331 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1425(3) 0.9019(3) 0.61103(7) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.0513(3) 0.8744(3) 0.65123(7) 0.0274(4) Uani 1 1 d . . . . .
H22 H -0.086080 0.816429 0.656385 0.033 Uiso 1 1 calc R . . . .
S1A S 0.93820(10) 0.40221(9) 0.55160(2) 0.03690(16) Uani 1 1 d . . . . .
C1A C 0.6197(3) 0.3379(3) 0.87383(7) 0.0276(4) Uani 1 1 d . . . . .
C2A C 0.7420(4) 0.2879(3) 0.90842(7) 0.0324(5) Uani 1 1 d . U . . .
H2A H 0.883489 0.236853 0.904631 0.039 Uiso 1 1 calc R . . . .
C3A C 0.6512(4) 0.3151(3) 0.94817(7) 0.0345(5) Uani 1 1 d . U . . .
H3A H 0.732378 0.282290 0.970562 0.041 Uiso 1 1 calc R . . . .
C4A C 0.4380(4) 0.3916(3) 0.95397(7) 0.0373(5) Uani 1 1 d . . . . .
H4A H 0.378391 0.407601 0.980412 0.045 Uiso 1 1 calc R . . . .
C5A C 0.3159(4) 0.4432(3) 0.92183(7) 0.0324(5) Uani 1 1 d . . . . .
H5A H 0.175540 0.494936 0.926570 0.039 Uiso 1 1 calc R . . . .
C6A C 0.4015(3) 0.4184(3) 0.88105(7) 0.0276(4) Uani 1 1 d . . . . .
C7A C 0.2798(4) 0.4677(3) 0.84730(7) 0.0283(4) Uani 1 1 d . . . . .
H7A H 0.137479 0.516631 0.851655 0.034 Uiso 1 1 calc R . . . .
C8A C 0.3652(3) 0.4456(3) 0.80741(7) 0.0261(4) Uani 1 1 d . . . . .
C9A C 0.2490(3) 0.5010(3) 0.77242(7) 0.0274(4) Uani 1 1 d . . . . .
H9A H 0.104045 0.545667 0.776296 0.033 Uiso 1 1 calc R . . . .
C10A C 0.3407(3) 0.4914(3) 0.73391(7) 0.0273(4) Uani 1 1 d . . . . .
H10A H 0.259281 0.531964 0.712096 0.033 Uiso 1 1 calc R . . . .
C11A C 0.5637(3) 0.4190(3) 0.72589(7) 0.0263(4) Uani 1 1 d . . . . .
C12A C 0.6747(3) 0.3542(3) 0.75891(6) 0.0249(4) Uani 1 1 d . . . . .
H12A H 0.813611 0.299890 0.754338 0.030 Uiso 1 1 calc R . . . .
C13A C 0.5833(3) 0.3677(3) 0.80025(7) 0.0265(4) Uani 1 1 d . . . . .
C14A C 0.7053(3) 0.3135(3) 0.83395(7) 0.0261(4) Uani 1 1 d . . . . .
H14A H 0.845206 0.260505 0.829560 0.031 Uiso 1 1 calc R . . . .
C15A C 0.6656(3) 0.4197(3) 0.68355(7) 0.0267(4) Uani 1 1 d . . . . .
C16A C 0.8782(4) 0.3434(3) 0.67511(7) 0.0284(4) Uani 1 1 d . . . . .
H16A H 0.955032 0.295476 0.696848 0.034 Uiso 1 1 calc R . . . .
C17A C 0.9782(4) 0.3363(3) 0.63589(7) 0.0314(5) Uani 1 1 d . . . . .
H17A H 1.119924 0.286585 0.631350 0.038 Uiso 1 1 calc R . . . .
C18A C 0.8604(4) 0.4060(3) 0.60339(7) 0.0306(5) Uani 1 1 d . . . . .
C19A C 0.6930(4) 0.5106(4) 0.53976(8) 0.0401(6) Uani 1 1 d . . . . .
H19A H 0.658231 0.542096 0.513143 0.048 Uiso 1 1 calc R . . . .
C20A C 0.5579(4) 0.5449(3) 0.57280(7) 0.0342(5) Uani 1 1 d . . . . .
H20A H 0.419787 0.601628 0.571294 0.041 Uiso 1 1 calc R . . . .
C21A C 0.6474(4) 0.4855(3) 0.61062(7) 0.0292(4) Uani 1 1 d . . . . .
C22A C 0.5552(4) 0.4940(3) 0.65043(7) 0.0296(5) Uani 1 1 d . . . . .
H22A H 0.417498 0.550004 0.655173 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C18 1.734(2) . ?
S1 C19 1.730(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.436(3) . ?
C1 C14 1.399(3) . ?
C2 C3 1.372(3) . ?
C3 C4 1.415(3) . ?
C4 C5 1.363(3) . ?
C5 C6 1.432(3) . ?
C6 C7 1.402(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.427(3) . ?
C8 C13 1.435(3) . ?
C9 C10 1.355(3) . ?
C10 C11 1.446(3) . ?
C11 C12 1.375(3) . ?
C11 C15 1.485(3) . ?
C12 C13 1.431(3) . ?
C13 C14 1.400(3) . ?
C15 C16 1.414(3) . ?
C15 C22 1.398(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.394(3) . ?
C18 C21 1.412(3) . ?
C19 C20 1.344(3) . ?
C20 C21 1.440(3) . ?
C21 C22 1.397(3) . ?
S1A C18A 1.734(2) . ?
S1A C19A 1.730(3) . ?
C1A C2A 1.425(3) . ?
C1A C6A 1.445(3) . ?
C1A C14A 1.395(3) . ?
C2A C3A 1.405(3) . ?
C3A C4A 1.400(4) . ?
C4A C5A 1.362(3) . ?
C5A C6A 1.423(3) . ?
C6A C7A 1.399(3) . ?
C7A C8A 1.392(3) . ?
C8A C9A 1.425(3) . ?
C8A C13A 1.436(3) . ?
C9A C10A 1.349(3) . ?
C10A C11A 1.449(3) . ?
C11A C12A 1.375(3) . ?
C11A C15A 1.479(3) . ?
C12A C13A 1.437(3) . ?
C13A C14A 1.407(3) . ?
C15A C16A 1.408(3) . ?
C15A C22A 1.399(3) . ?
C16A C17A 1.385(3) . ?
C17A C18A 1.395(3) . ?
C18A C21A 1.414(3) . ?
C19A C20A 1.343(3) . ?
C20A C21A 1.434(3) . ?
C21A C22A 1.388(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
C19 S1 C18 90.98(11) . . ?
C2 C1 C6 118.41(19) . . ?
C14 C1 C2 122.09(19) . . ?
C14 C1 C6 119.50(19) . . ?
C3 C2 C1 121.2(2) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C1 118.9(2) . . ?
C7 C6 C1 118.98(19) . . ?
C7 C6 C5 122.16(19) . . ?
C8 C7 C6 121.40(19) . . ?
C7 C8 C9 122.83(19) . . ?
C7 C8 C13 119.64(19) . . ?
C9 C8 C13 117.49(19) . . ?
C10 C9 C8 121.92(19) . . ?
C9 C10 C11 121.62(19) . . ?
C10 C11 C15 120.40(18) . . ?
C12 C11 C10 117.28(19) . . ?
C12 C11 C15 122.32(18) . . ?
C11 C12 C13 122.46(18) . . ?
C12 C13 C8 119.04(18) . . ?
C14 C13 C8 119.04(19) . . ?
C14 C13 C12 121.86(18) . . ?
C1 C14 C13 121.41(19) . . ?
C16 C15 C11 120.76(18) . . ?
C22 C15 C11 121.51(18) . . ?
C22 C15 C16 117.7(2) . . ?
C17 C16 C15 122.68(19) . . ?
C16 C17 C18 118.49(19) . . ?
C17 C18 S1 127.77(17) . . ?
C17 C18 C21 120.6(2) . . ?
C21 C18 S1 111.60(16) . . ?
C20 C19 S1 113.53(18) . . ?
C19 C20 C21 112.9(2) . . ?
C18 C21 C20 111.0(2) . . ?
C22 C21 C18 119.58(19) . . ?
C22 C21 C20 129.4(2) . . ?
C21 C22 C15 120.83(19) . . ?
C19A S1A C18A 90.79(11) . . ?
C2A C1A C6A 117.9(2) . . ?
C14A C1A C2A 122.2(2) . . ?
C14A C1A C6A 119.95(19) . . ?
C3A C2A C1A 120.7(2) . . ?
C4A C3A C2A 119.8(2) . . ?
C5A C4A C3A 121.6(2) . . ?
C4A C5A C6A 120.5(2) . . ?
C5A C6A C1A 119.5(2) . . ?
C7A C6A C1A 118.3(2) . . ?
C7A C6A C5A 122.1(2) . . ?
C8A C7A C6A 122.0(2) . . ?
C7A C8A C9A 123.23(19) . . ?
C7A C8A C13A 119.60(19) . . ?
C9A C8A C13A 117.15(19) . . ?
C10A C9A C8A 122.65(19) . . ?
C9A C10A C11A 121.22(19) . . ?
C10A C11A C15A 120.13(18) . . ?
C12A C11A C10A 117.5(2) . . ?
C12A C11A C15A 122.35(19) . . ?
C11A C12A C13A 122.21(19) . . ?
C8A C13A C12A 119.07(19) . . ?
C14A C13A C8A 119.0(2) . . ?
C14A C13A C12A 121.87(19) . . ?
C1A C14A C13A 121.08(19) . . ?
C16A C15A C11A 120.78(19) . . ?
C22A C15A C11A 121.74(19) . . ?
C22A C15A C16A 117.5(2) . . ?
C17A C16A C15A 123.0(2) . . ?
C16A C17A C18A 118.2(2) . . ?
C17A C18A S1A 127.55(18) . . ?
C17A C18A C21A 120.6(2) . . ?
C21A C18A S1A 111.83(17) . . ?
C20A C19A S1A 113.37(19) . . ?
C19A C20A C21A 113.4(2) . . ?
C18A C21A C20A 110.6(2) . . ?
C22A C21A C18A 119.6(2) . . ?
C22A C21A C20A 129.8(2) . . ?
C21A C22A C15A 121.2(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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.823
####################################################################### 
# 
# 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_tx482
_database_code_depnum_ccdc_archive 'CCDC 2282398'
loop_
_audit_author_name
_audit_author_address
BTEA
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 S'
_chemical_formula_sum            'C24 H14 S'
_chemical_formula_weight         334.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   37.0770(6)
_cell_length_b                   5.84810(10)
_cell_length_c                   7.49050(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.2530(10)
_cell_angle_gamma                90
_cell_volume                     1619.69(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      73.9020
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15844
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.266
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -48.00   0.50    0.50    --  -47.20-158.00  17.00  144
  2  ω     55.00 120.00   0.50    0.50    --   47.20 158.00  51.00  130
  3  ω     12.00  91.00   0.50    0.50    --   47.20-118.00 171.00  158
  4  ω     33.00 115.00   0.50    0.50    --   47.20-158.00  17.00  164
  5  ω   -168.00 -75.00   0.50    1.50    --  -99.00-118.00 171.00  186
  6  ω   -139.00 -27.00   0.50    1.50    --  -99.00 158.00  51.00  224
  7  ω     33.00 139.00   0.50    1.50    --  103.25-158.00  17.00  212
  8  ω     31.00 113.00   0.50    1.50    --  103.25-118.00 171.00  164
  9  ω     81.00 169.00   0.50    1.50    --  103.25 118.00-102.00  176
 10  ω   -120.00 -32.00   0.50    0.50    --  -47.20 -57.00 -90.00  176
 11  ω   -120.00 -71.00   0.50    0.50    --  -47.20-125.00-120.00   98
 12  ω    -27.00  60.00   0.50    0.50    --   47.20 -19.00-180.00  174
 13  ω   -112.00 -27.00   0.50    1.50    --  -99.00  45.00 -60.00  170
 14  ω   -112.00 -27.00   0.50    1.50    --  -99.00  45.00 120.00  170
 15  ω     31.00 120.00   0.50    1.50    --  103.25 -61.00 150.00  178
 16  ω     90.00 169.00   0.50    1.50    --  103.25  15.00   0.00  158
 17  ω     87.00 169.00   0.50    1.50    --  103.25  61.00 -30.00  164
 18  ω     25.00  52.00   0.50    0.50    --   47.20  77.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032692000
_diffrn_orient_matrix_UB_12      -0.2161283000
_diffrn_orient_matrix_UB_13      -0.1153265000
_diffrn_orient_matrix_UB_21      0.0050238000
_diffrn_orient_matrix_UB_22      -0.1465347000
_diffrn_orient_matrix_UB_23      0.1709081000
_diffrn_orient_matrix_UB_31      -0.0412349000
_diffrn_orient_matrix_UB_32      -0.0349105000
_diffrn_orient_matrix_UB_33      -0.0038232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3002
_reflns_number_total             3158
_reflns_odcompleteness_completeness 99.97
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.133
_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)+(0.0832P)²+3.9776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44993(2) 0.30392(14) 0.56848(10) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.46653(8) 0.5464(6) 0.6769(4) 0.0281(7) Uani 1 1 d . . . . .
H1 H 0.491140 0.575739 0.697482 0.034 Uiso 1 1 calc R . . . .
C2 C 0.44088(9) 0.6901(5) 0.7293(5) 0.0273(7) Uani 1 1 d . . . . .
H2 H 0.445643 0.825018 0.792398 0.033 Uiso 1 1 calc R . . . .
C3 C 0.40479(8) 0.6065(5) 0.6744(4) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.37123(8) 0.7069(5) 0.7015(4) 0.0218(6) Uani 1 1 d . . . . .
H4 H 0.370104 0.846633 0.760110 0.026 Uiso 1 1 calc R . . . .
C5 C 0.33954(8) 0.5940(6) 0.6391(4) 0.0239(7) Uani 1 1 d . . . . .
C6 C 0.34149(8) 0.3784(6) 0.5567(4) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.320200 0.302387 0.519817 0.033 Uiso 1 1 calc R . . . .
C7 C 0.37406(9) 0.2780(5) 0.5294(4) 0.0246(7) Uani 1 1 d . . . . .
H7 H 0.374986 0.136740 0.472850 0.030 Uiso 1 1 calc R . . . .
C8 C 0.40572(8) 0.3923(5) 0.5882(4) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.30502(8) 0.6984(6) 0.6611(4) 0.0276(7) Uani 1 1 d . . . . .
C10 C 0.27622(9) 0.7874(6) 0.6750(4) 0.0278(7) Uani 1 1 d . . . . .
C11 C 0.24211(8) 0.8939(6) 0.6965(4) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.24116(8) 1.1143(6) 0.7806(4) 0.0255(7) Uani 1 1 d . . . . .
H12 H 0.262761 1.187536 0.816379 0.031 Uiso 1 1 calc R . . . .
C13 C 0.20928(8) 1.2175(5) 0.8088(4) 0.0230(6) Uani 1 1 d . . . . .
H13 H 0.209371 1.358745 0.865811 0.028 Uiso 1 1 calc R . . . .
C14 C 0.17554(8) 1.1120(5) 0.7520(3) 0.0187(6) Uani 1 1 d . . . . .
C15 C 0.17619(8) 0.8921(5) 0.6658(3) 0.0185(6) Uani 1 1 d . . . . .
C16 C 0.21018(8) 0.7885(5) 0.6402(4) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.210761 0.646643 0.584332 0.027 Uiso 1 1 calc R . . . .
C17 C 0.14245(8) 1.2132(5) 0.7808(4) 0.0202(6) Uani 1 1 d . . . . .
H17 H 0.142103 1.353583 0.838968 0.024 Uiso 1 1 calc R . . . .
C18 C 0.10966(8) 1.1075(5) 0.7237(4) 0.0210(6) Uani 1 1 d . . . . .
C19 C 0.11026(8) 0.8887(5) 0.6367(4) 0.0210(6) Uani 1 1 d . . . . .
C20 C 0.14356(8) 0.7875(5) 0.6092(4) 0.0208(6) Uani 1 1 d . . . . .
H20 H 0.143944 0.646666 0.551678 0.025 Uiso 1 1 calc R . . . .
C21 C 0.07553(9) 1.2091(6) 0.7528(4) 0.0266(7) Uani 1 1 d . . . . .
H21 H 0.074736 1.349458 0.810719 0.032 Uiso 1 1 calc R . . . .
C22 C 0.04412(8) 1.1013(7) 0.6962(4) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.022067 1.169363 0.715243 0.036 Uiso 1 1 calc R . . . .
C23 C 0.04475(8) 0.8867(6) 0.6085(4) 0.0299(7) Uani 1 1 d . . . . .
H23 H 0.023103 0.815093 0.571064 0.036 Uiso 1 1 calc R . . . .
C24 C 0.07677(8) 0.7842(6) 0.5787(4) 0.0253(7) Uani 1 1 d . . . . .
H24 H 0.076732 0.644238 0.519624 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.725(4) . ?
S1 C8 1.735(3) . ?
C1 C2 1.349(5) . ?
C2 C3 1.455(4) . ?
C3 C4 1.404(4) . ?
C3 C8 1.411(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.408(5) . ?
C5 C9 1.438(4) . ?
C6 C7 1.372(4) . ?
C7 C8 1.394(4) . ?
C9 C10 1.199(5) . ?
C10 C11 1.430(4) . ?
C11 C12 1.436(5) . ?
C11 C16 1.373(4) . ?
C12 C13 1.358(4) . ?
C13 C14 1.431(4) . ?
C14 C15 1.440(4) . ?
C14 C17 1.394(4) . ?
C15 C16 1.424(4) . ?
C15 C20 1.393(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.437(4) . ?
C18 C21 1.429(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.423(4) . ?
C21 C22 1.364(5) . ?
C22 C23 1.417(5) . ?
C23 C24 1.363(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
C1 S1 C8 91.23(15) . . ?
C2 C1 S1 114.5(2) . . ?
C1 C2 C3 111.2(3) . . ?
C4 C3 C2 128.7(3) . . ?
C4 C3 C8 119.3(3) . . ?
C8 C3 C2 112.0(3) . . ?
C5 C4 C3 119.1(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C9 119.6(3) . . ?
C6 C5 C9 120.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C6 C7 C8 118.5(3) . . ?
C3 C8 S1 111.0(2) . . ?
C7 C8 S1 127.5(2) . . ?
C7 C8 C3 121.5(3) . . ?
C10 C9 C5 178.3(3) . . ?
C9 C10 C11 178.5(3) . . ?
C10 C11 C12 119.4(3) . . ?
C16 C11 C10 121.3(3) . . ?
C16 C11 C12 119.3(3) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C14 120.9(3) . . ?
C13 C14 C15 118.4(3) . . ?
C17 C14 C13 122.1(3) . . ?
C17 C14 C15 119.5(3) . . ?
C16 C15 C14 119.0(3) . . ?
C20 C15 C14 119.0(3) . . ?
C20 C15 C16 122.0(3) . . ?
C11 C16 C15 121.3(3) . . ?
C14 C17 C18 121.3(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C21 121.9(3) . . ?
C21 C18 C19 118.9(3) . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 C24 122.2(3) . . ?
C24 C19 C18 118.6(3) . . ?
C15 C20 C19 121.7(3) . . ?
C22 C21 C18 120.4(3) . . ?
C21 C22 C23 120.7(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C19 120.8(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 3.085
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_tx1039
_database_code_depnum_ccdc_archive 'CCDC 2282397'
loop_
_audit_author_name
_audit_author_address
BTVA
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H16 S)'
_chemical_formula_sum            'C48 H32 S2'
_chemical_formula_weight         672.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H14S
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                   5.93870(10)
_cell_length_b                   7.39720(10)
_cell_length_c                   36.9135(8)
_cell_angle_alpha                94.4240(10)
_cell_angle_beta                 93.435(2)
_cell_angle_gamma                90.2300(10)
_cell_volume                     1613.80(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11230
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      74.6710
_cell_measurement_theta_min      3.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            30204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.408
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  26.00   0.50    0.13    --  -46.95  93.00-107.00  206
  2  ω    -25.00  77.00   0.50    0.13    --   46.95 -93.00 140.00  204
  3  ω   -108.00 -26.00   0.50    0.52    --  -99.00  93.00-107.00  164
  4  ω     86.00 169.00   0.50    0.52    --  103.25  93.00-107.00  166
  5  ω     31.00 109.00   0.50    0.52    --  103.25 -93.00 140.00  156
  6  ω   -119.00 -71.00   0.50    0.13    --  -46.95-125.00-150.00   96
  7  ω   -119.00 -71.00   0.50    0.13    --  -46.95-125.00   0.00   96
  8  ω    -26.00  60.00   0.50    0.13    --   46.95 -38.00 -90.00  172
  9  ω    -26.00  60.00   0.50    0.13    --   46.95 -38.00  30.00  172
 10  ω    -26.00  60.00   0.50    0.13    --   46.95 -38.00-180.00  172
 11  ω   -168.00 -85.00   0.50    0.52    --  -99.00 -15.00  90.00  166
 12  ω   -168.00 -80.00   0.50    0.52    --  -99.00 -93.00 140.00  176
 13  ω   -117.00 -26.00   0.50    0.52    --  -99.00 125.00-120.00  182
 14  ω   -168.00 -81.00   0.50    0.52    --  -99.00 -94.00-120.00  174
 15  ω     77.00 169.00   0.50    0.52    --  103.25 125.00   0.00  184
 16  ω     28.00 116.00   0.50    0.52    --  103.25 -30.00  90.00  176
 17  ω     31.00 120.00   0.50    0.52    --  103.25 -61.00 -30.00  178
 18  ω     31.00 109.00   0.50    0.52    --  103.25 -94.00   0.00  156
 19  ω     91.00 169.00   0.50    0.52    --  103.25  45.00 -30.00  156
 20  ω     31.00 109.00   0.50    0.52    --  103.25 -94.00  90.00  156
 21  ω     31.00 126.00   0.50    0.52    --  103.25 -77.00-150.00  190
 22  ω     28.00 117.00   0.50    0.52    --  103.25 -15.00 -90.00  178
 23  ω     31.00 109.00   0.50    0.52    --  103.25 -94.00-150.00  156
 24  ω     31.00 126.00   0.50    0.52    --  103.25 -77.00  30.00  190
 25  ω     31.00 117.00   0.50    0.52    --  103.25-125.00  90.00  172
 26  ω     24.00 119.00   0.50    0.13    --   46.95  77.00   0.00  190
 27  ω     24.00 119.00   0.50    0.13    --   46.95  77.00-120.00  190
 28  ω     32.00 118.00   0.50    0.13    --   46.95  57.00  90.00  172
 29  ω     32.00 118.00   0.50    0.13    --   46.95  57.00 -30.00  172
 30  ω     24.00 119.00   0.50    0.13    --   46.95  77.00  90.00  190
 31  ω     24.00 119.00   0.50    0.13    --   46.95  77.00 150.00  190
 32  ω     87.00 159.00   0.50    0.52    --  103.25  61.00-120.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0654438000
_diffrn_orient_matrix_UB_12      -0.0870297000
_diffrn_orient_matrix_UB_13      -0.0371257000
_diffrn_orient_matrix_UB_21      -0.2506472000
_diffrn_orient_matrix_UB_22      -0.0400533000
_diffrn_orient_matrix_UB_23      -0.0109786000
_diffrn_orient_matrix_UB_31      -0.0208606000
_diffrn_orient_matrix_UB_32      0.1856281000
_diffrn_orient_matrix_UB_33      -0.0161170000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5827
_reflns_number_total             6475
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.186
_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)+(0.0411P)²+6.7789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C2A(H2A),
  C3A(H3A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C12A(H12A),
 C14A(H14A), C15A(H15A), C16A(H16A), C18A(H18A), C20A(H20A), C21A(H21A),
 C23A(H23A), C24A(H24A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.43171(17) 0.59101(14) 0.44764(3) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.7608(7) 0.4723(5) 0.24250(11) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.5408(7) 0.3917(5) 0.24368(11) 0.0241(8) Uani 1 1 d . . . . .
H2 H 0.488518 0.366089 0.265991 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4077(7) 0.3523(5) 0.21277(11) 0.0230(8) Uani 1 1 d . . . . .
H3 H 0.264448 0.303562 0.214463 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4831(6) 0.3843(5) 0.17777(11) 0.0203(8) Uani 1 1 d . . . . .
C5 C 0.3557(7) 0.3347(5) 0.14572(11) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.214331 0.281726 0.146913 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4357(6) 0.3627(5) 0.11165(11) 0.0207(8) Uani 1 1 d . . . . .
C7 C 0.3117(7) 0.3071(5) 0.07835(12) 0.0267(9) Uani 1 1 d . . . . .
H7 H 0.171560 0.251260 0.078931 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3962(8) 0.3348(6) 0.04571(11) 0.0299(9) Uani 1 1 d . . . . .
H8 H 0.313425 0.297165 0.024256 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6100(8) 0.4209(6) 0.04406(11) 0.0279(9) Uani 1 1 d . . . . .
H9 H 0.664998 0.439730 0.021578 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7340(7) 0.4757(5) 0.07514(11) 0.0263(9) Uani 1 1 d . . . . .
H10 H 0.873531 0.531280 0.073672 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6529(7) 0.4490(5) 0.11009(11) 0.0211(8) Uani 1 1 d . . . . .
C12 C 0.7798(7) 0.5018(5) 0.14235(11) 0.0221(8) Uani 1 1 d . . . . .
H12 H 0.918941 0.558550 0.141198 0.026 Uiso 1 1 calc R . . . .
C13 C 0.7009(6) 0.4706(5) 0.17638(11) 0.0202(8) Uani 1 1 d . . . . .
C14 C 0.8324(6) 0.5147(5) 0.20953(11) 0.0209(8) Uani 1 1 d . . . . .
H14 H 0.970287 0.573846 0.208761 0.025 Uiso 1 1 calc R . . . .
C15 C 0.9126(7) 0.5006(5) 0.27509(11) 0.0266(9) Uani 1 1 d . . . . .
H15 H 1.038807 0.573586 0.273337 0.032 Uiso 1 1 calc R . . . .
C16 C 0.8889(7) 0.4324(5) 0.30725(11) 0.0239(8) Uani 1 1 d . . . . .
H16 H 0.763542 0.358443 0.308966 0.029 Uiso 1 1 calc R . . . .
C17 C 1.0405(7) 0.4624(5) 0.33999(11) 0.0224(8) Uani 1 1 d . . . . .
C18 C 0.9648(7) 0.4144(5) 0.37295(11) 0.0215(8) Uani 1 1 d . . . . .
H18 H 0.827533 0.353807 0.373340 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0951(7) 0.4573(5) 0.40578(11) 0.0222(8) Uani 1 1 d . . . . .
C20 C 1.0447(7) 0.4252(5) 0.44238(11) 0.0249(8) Uani 1 1 d . . . . .
H20 H 0.915129 0.366561 0.448509 0.030 Uiso 1 1 calc R . . . .
C21 C 1.2105(8) 0.4915(6) 0.46691(12) 0.0303(9) Uani 1 1 d . . . . .
H21 H 1.204793 0.483773 0.491864 0.036 Uiso 1 1 calc R . . . .
C22 C 1.3032(6) 0.5427(5) 0.40426(11) 0.0220(8) Uani 1 1 d . . . . .
C23 C 1.3887(7) 0.5848(5) 0.37123(11) 0.0245(8) Uani 1 1 d . . . . .
H23 H 1.530517 0.637874 0.370685 0.029 Uiso 1 1 calc R . . . .
C24 C 1.2556(7) 0.5449(5) 0.33951(11) 0.0257(8) Uani 1 1 d . . . . .
H24 H 1.308775 0.572885 0.317403 0.031 Uiso 1 1 calc R . . . .
S1A S 0.92551(17) 0.93910(14) 0.44811(3) 0.0285(3) Uani 1 1 d . . . . .
C1A C 0.2641(7) 0.9270(5) 0.24244(11) 0.0232(8) Uani 1 1 d . . . . .
C2A C 0.0443(7) 1.0088(5) 0.24423(11) 0.0235(8) Uani 1 1 d . . . . .
H2A H -0.006735 1.049767 0.266721 0.028 Uiso 1 1 calc R . . . .
C3A C -0.0881(7) 1.0267(5) 0.21377(11) 0.0234(8) Uani 1 1 d . . . . .
H3A H -0.230710 1.076633 0.215751 0.028 Uiso 1 1 calc R . . . .
C4A C -0.0143(6) 0.9707(5) 0.17841(11) 0.0202(8) Uani 1 1 d . . . . .
C5A C -0.1433(7) 0.9973(5) 0.14647(11) 0.0230(8) Uani 1 1 d . . . . .
H5A H -0.284494 1.050339 0.148000 0.028 Uiso 1 1 calc R . . . .
C6A C -0.0653(7) 0.9461(5) 0.11213(11) 0.0216(8) Uani 1 1 d . . . . .
C7A C -0.1923(7) 0.9778(5) 0.07936(12) 0.0272(9) Uani 1 1 d . . . . .
H7A H -0.332035 1.033669 0.080434 0.033 Uiso 1 1 calc R . . . .
C8A C -0.1104(8) 0.9265(6) 0.04615(12) 0.0307(10) Uani 1 1 d . . . . .
H8A H -0.194204 0.949157 0.024911 0.037 Uiso 1 1 calc R . . . .
C9A C 0.1022(8) 0.8389(6) 0.04399(12) 0.0293(9) Uani 1 1 d . . . . .
H9A H 0.155557 0.804020 0.021344 0.035 Uiso 1 1 calc R . . . .
C10A C 0.2277(7) 0.8060(5) 0.07478(12) 0.0271(9) Uani 1 1 d . . . . .
H10A H 0.365842 0.748313 0.072931 0.033 Uiso 1 1 calc R . . . .
C11A C 0.1504(7) 0.8587(5) 0.10989(11) 0.0208(8) Uani 1 1 d . . . . .
C12A C 0.2784(7) 0.8279(5) 0.14196(11) 0.0220(8) Uani 1 1 d . . . . .
H12A H 0.416460 0.769784 0.140475 0.026 Uiso 1 1 calc R . . . .
C13A C 0.2018(6) 0.8831(5) 0.17620(11) 0.0191(7) Uani 1 1 d . . . . .
C14A C 0.3343(6) 0.8620(5) 0.20913(11) 0.0204(8) Uani 1 1 d . . . . .
H14A H 0.471809 0.802754 0.208020 0.024 Uiso 1 1 calc R . . . .
C15A C 0.4165(7) 0.9189(5) 0.27510(11) 0.0254(8) Uani 1 1 d . . . . .
H15A H 0.542113 0.844888 0.273092 0.030 Uiso 1 1 calc R . . . .
C16A C 0.3911(7) 1.0083(5) 0.30745(11) 0.0243(8) Uani 1 1 d . . . . .
H16A H 0.266137 1.083050 0.309276 0.029 Uiso 1 1 calc R . . . .
C17A C 0.5418(7) 1.0000(5) 0.34055(11) 0.0231(8) Uani 1 1 d . . . . .
C18A C 0.4651(7) 1.0676(5) 0.37372(11) 0.0231(8) Uani 1 1 d . . . . .
H18A H 0.327627 1.127213 0.374254 0.028 Uiso 1 1 calc R . . . .
C19A C 0.5922(7) 1.0474(5) 0.40642(11) 0.0228(8) Uani 1 1 d . . . . .
C20A C 0.5385(7) 1.0968(5) 0.44330(11) 0.0249(8) Uani 1 1 d . . . . .
H20A H 0.406595 1.155325 0.449624 0.030 Uiso 1 1 calc R . . . .
C21A C 0.7017(8) 1.0485(6) 0.46777(12) 0.0300(9) Uani 1 1 d . . . . .
H21A H 0.694106 1.072047 0.492778 0.036 Uiso 1 1 calc R . . . .
C22A C 0.8011(6) 0.9601(5) 0.40473(11) 0.0220(8) Uani 1 1 d . . . . .
C23A C 0.8888(7) 0.8975(5) 0.37155(11) 0.0240(8) Uani 1 1 d . . . . .
H23A H 1.029470 0.842950 0.370910 0.029 Uiso 1 1 calc R . . . .
C24A C 0.7586(7) 0.9197(5) 0.33986(11) 0.0246(8) Uani 1 1 d . . . . .
H24A H 0.814388 0.881201 0.317580 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.720(5) . ?
S1 C22 1.743(4) . ?
C1 C2 1.438(6) . ?
C1 C14 1.371(6) . ?
C1 C15 1.461(6) . ?
C2 C3 1.360(6) . ?
C3 C4 1.429(6) . ?
C4 C5 1.389(5) . ?
C4 C13 1.446(5) . ?
C5 C6 1.401(6) . ?
C6 C7 1.426(5) . ?
C6 C11 1.443(5) . ?
C7 C8 1.362(6) . ?
C8 C9 1.424(6) . ?
C9 C10 1.359(6) . ?
C10 C11 1.431(6) . ?
C11 C12 1.399(6) . ?
C12 C13 1.402(5) . ?
C13 C14 1.427(5) . ?
C15 C16 1.340(6) . ?
C16 C17 1.465(6) . ?
C17 C18 1.393(6) . ?
C17 C24 1.415(6) . ?
C18 C19 1.413(6) . ?
C19 C20 1.438(6) . ?
C19 C22 1.392(6) . ?
C20 C21 1.360(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.384(6) . ?
S1A C21A 1.727(5) . ?
S1A C22A 1.741(4) . ?
C1A C2A 1.444(6) . ?
C1A C14A 1.374(5) . ?
C1A C15A 1.469(6) . ?
C2A C3A 1.348(6) . ?
C3A C4A 1.433(5) . ?
C4A C5A 1.395(6) . ?
C4A C13A 1.444(5) . ?
C5A C6A 1.401(6) . ?
C6A C7A 1.422(6) . ?
C6A C11A 1.442(5) . ?
C7A C8A 1.373(6) . ?
C8A C9A 1.425(6) . ?
C9A C10A 1.360(6) . ?
C10A C11A 1.427(6) . ?
C11A C12A 1.402(6) . ?
C12A C13A 1.400(5) . ?
C13A C14A 1.427(5) . ?
C15A C16A 1.336(6) . ?
C16A C17A 1.476(6) . ?
C17A C18A 1.390(6) . ?
C17A C24A 1.421(6) . ?
C18A C19A 1.403(6) . ?
C19A C20A 1.437(6) . ?
C19A C22A 1.404(5) . ?
C20A C21A 1.353(6) . ?
C22A C23A 1.406(6) . ?
C23A C24A 1.384(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
C21 S1 C22 90.8(2) . . ?
C2 C1 C15 121.6(4) . . ?
C14 C1 C2 118.7(4) . . ?
C14 C1 C15 119.6(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 121.4(4) . . ?
C3 C4 C13 117.7(4) . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 C13 119.9(4) . . ?
C4 C5 C6 121.4(4) . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 C11 118.9(3) . . ?
C7 C6 C11 118.7(4) . . ?
C8 C7 C6 120.8(4) . . ?
C7 C8 C9 120.8(4) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 120.9(4) . . ?
C10 C11 C6 118.5(4) . . ?
C12 C11 C6 119.8(4) . . ?
C12 C11 C10 121.7(4) . . ?
C11 C12 C13 121.1(4) . . ?
C12 C13 C4 118.8(4) . . ?
C12 C13 C14 122.1(4) . . ?
C14 C13 C4 119.0(4) . . ?
C1 C14 C13 121.8(4) . . ?
C16 C15 C1 126.7(4) . . ?
C15 C16 C17 126.6(4) . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 C24 119.2(4) . . ?
C24 C17 C16 122.5(4) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C20 129.0(4) . . ?
C22 C19 C18 118.6(4) . . ?
C22 C19 C20 112.4(4) . . ?
C21 C20 C19 111.4(4) . . ?
C20 C21 S1 114.0(3) . . ?
C19 C22 S1 111.3(3) . . ?
C19 C22 C23 122.2(4) . . ?
C23 C22 S1 126.4(3) . . ?
C24 C23 C22 118.1(4) . . ?
C23 C24 C17 121.4(4) . . ?
C21A S1A C22A 91.1(2) . . ?
C2A C1A C15A 121.4(4) . . ?
C14A C1A C2A 118.9(4) . . ?
C14A C1A C15A 119.7(4) . . ?
C3A C2A C1A 121.0(4) . . ?
C2A C3A C4A 121.6(4) . . ?
C3A C4A C13A 118.1(4) . . ?
C5A C4A C3A 122.5(4) . . ?
C5A C4A C13A 119.4(4) . . ?
C4A C5A C6A 121.6(4) . . ?
C5A C6A C7A 122.1(4) . . ?
C5A C6A C11A 119.0(4) . . ?
C7A C6A C11A 118.9(4) . . ?
C8A C7A C6A 120.5(4) . . ?
C7A C8A C9A 120.5(4) . . ?
C10A C9A C8A 120.5(4) . . ?
C9A C10A C11A 121.0(4) . . ?
C10A C11A C6A 118.6(4) . . ?
C12A C11A C6A 119.5(4) . . ?
C12A C11A C10A 121.9(4) . . ?
C13A C12A C11A 121.1(4) . . ?
C12A C13A C4A 119.3(4) . . ?
C12A C13A C14A 122.2(3) . . ?
C14A C13A C4A 118.5(3) . . ?
C1A C14A C13A 121.8(4) . . ?
C16A C15A C1A 125.9(4) . . ?
C15A C16A C17A 126.4(4) . . ?
C18A C17A C16A 118.6(4) . . ?
C18A C17A C24A 119.0(4) . . ?
C24A C17A C16A 122.4(4) . . ?
C17A C18A C19A 121.0(4) . . ?
C18A C19A C20A 129.8(4) . . ?
C18A C19A C22A 118.3(4) . . ?
C22A C19A C20A 111.9(4) . . ?
C21A C20A C19A 112.3(4) . . ?
C20A C21A S1A 113.5(3) . . ?
C19A C22A S1A 111.2(3) . . ?
C19A C22A C23A 122.3(4) . . ?
C23A C22A S1A 126.5(3) . . ?
C24A C23A C22A 117.7(4) . . ?
C23A C24A C17A 121.6(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 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.705
