# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_kohthiant005_ptlc_band2_nogpc_pentane_chcl3_auto
_database_code_depnum_ccdc_archive 'CCDC 2223785'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3ae
_chemical_formula_moiety         'C26 H12 S2'
_chemical_formula_sum            'C26 H12 S2'
_chemical_formula_weight         388.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.7599(7)
_cell_length_b                   24.6462(18)
_cell_length_c                   7.4158(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.413(7)
_cell_angle_gamma                90
_cell_volume                     1735.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.5070
_cell_measurement_theta_min      2.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  15.00   0.50  150.00    --   -2.62 -96.00 100.00   52
  2  ω    -15.00  10.00   0.50  150.00    --   -2.62  96.00-149.00   50
  3  ω    -21.00  36.00   0.50  150.00    --    3.16 -96.00 100.00  114
  4  ω      2.00  36.00   0.50  150.00    --    3.16 -99.00   0.00   68
  5  ω    -11.00  70.00   0.50  150.00    --    3.16  57.00 -60.00  162
  6  ω      3.00  38.00   0.50  150.00    --    3.16 -99.00-150.00   70
  7  ω    -12.00  37.00   0.50  150.00    --    3.16 -99.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340021000
_diffrn_orient_matrix_UB_12      0.0245428000
_diffrn_orient_matrix_UB_13      0.0142187000
_diffrn_orient_matrix_UB_21      -0.0153510000
_diffrn_orient_matrix_UB_22      -0.0109676000
_diffrn_orient_matrix_UB_23      0.0815066000
_diffrn_orient_matrix_UB_31      0.0647631000
_diffrn_orient_matrix_UB_32      0.0102713000
_diffrn_orient_matrix_UB_33      0.0530859000
_diffrn_oxdiff_digest_frames     
;
0153abc8b7503c9b19db7030e6550ea371000254c29
;
_diffrn_oxdiff_digest_hkl        
;
01548a8bd34d5dbae1e7efda06c93a0ae84e71
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3098
_reflns_number_total             4146
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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         0.416
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.7905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H14), C6(H21), C21(H26), C3(H18), C20(H25), C12(H13), C15(H10), C5(H20),
 C18(H7), C17(H8), C14(H11), C4(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S 0.07516(5) 0.59004(2) 0.76592(7) 0.02673(14) Uani 1 1 d . . . . .
S1 S 0.36060(6) 0.52544(2) 0.79802(7) 0.02761(14) Uani 1 1 d . . . . .
C25 C 0.36211(19) 0.69406(7) 1.0442(2) 0.0177(4) Uani 1 1 d . . . . .
C27 C 0.54392(19) 0.75486(8) 1.1120(2) 0.0195(4) Uani 1 1 d . . . . .
C24 C 0.48951(19) 0.66465(8) 1.0627(2) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.23533(19) 0.67612(8) 0.9360(2) 0.0189(4) Uani 1 1 d . . . . .
C26 C 0.39550(19) 0.74954(8) 1.0735(2) 0.0188(4) Uani 1 1 d . . . . .
C28 C 0.60212(19) 0.70237(8) 1.1047(2) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.3052(2) 0.79050(8) 0.9927(2) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.2423(2) 0.53395(7) 0.5790(3) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.23786(19) 0.62042(8) 0.8745(2) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.4989(2) 0.61608(8) 0.9755(2) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.3629(2) 0.59181(7) 0.8919(2) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.6100(2) 0.80141(8) 1.0734(2) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.13235(19) 0.71827(8) 0.8738(2) 0.0218(4) Uani 1 1 d . . . . .
H14 H 0.041064 0.708577 0.813793 0.026 Uiso 1 1 calc R . . . .
C7 C 0.1170(2) 0.56241(8) 0.5645(3) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.0239(2) 0.56918(8) 0.3932(3) 0.0238(4) Uani 1 1 d . . . . .
H21 H -0.059332 0.588494 0.384056 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6387(2) 0.60278(8) 0.9536(3) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.655326 0.568483 0.910873 0.029 Uiso 1 1 calc R . . . .
C19 C 0.72994(19) 0.69366(8) 1.0606(2) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.2748(2) 0.51279(8) 0.4191(3) 0.0261(4) Uani 1 1 d . . . . .
H18 H 0.359054 0.494255 0.427265 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7480(2) 0.63972(9) 0.9945(3) 0.0255(4) Uani 1 1 d . . . . .
H25 H 0.836202 0.629443 0.978894 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1657(2) 0.77245(8) 0.9009(2) 0.0236(4) Uani 1 1 d . . . . .
H13 H 0.096063 0.798235 0.858746 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5175(2) 0.84699(8) 1.0169(3) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.556601 0.880955 1.007060 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0557(2) 0.54696(8) 0.2356(3) 0.0258(4) Uani 1 1 d . . . . .
H20 H -0.007470 0.550532 0.121149 0.031 Uiso 1 1 calc R . . . .
C18 C 0.8104(2) 0.74242(9) 1.0518(3) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.903213 0.739302 1.041423 0.031 Uiso 1 1 calc R . . . .
C17 C 0.7537(2) 0.79341(9) 1.0582(3) 0.0266(4) Uani 1 1 d . . . . .
H8 H 0.809633 0.823628 1.052649 0.032 Uiso 1 1 calc R . . . .
C14 C 0.3733(2) 0.84192(8) 0.9771(3) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.317893 0.872389 0.939056 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1819(2) 0.51940(8) 0.2488(3) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.203989 0.505330 0.142661 0.034 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
S8 C9 1.7713(19) . ?
S8 C7 1.7730(19) . ?
S1 C2 1.773(2) . ?
S1 C23 1.7760(19) . ?
C25 C24 1.418(3) . ?
C25 C10 1.382(3) . ?
C25 C26 1.411(3) . ?
C27 C26 1.416(3) . ?
C27 C28 1.419(3) . ?
C27 C16 1.378(3) . ?
C24 C28 1.418(3) . ?
C24 C22 1.374(3) . ?
C10 C9 1.449(3) . ?
C10 C11 1.445(3) . ?
C26 C13 1.382(3) . ?
C28 C19 1.378(3) . ?
C13 C12 1.444(3) . ?
C13 C14 1.448(3) . ?
C2 C7 1.392(3) . ?
C2 C3 1.398(3) . ?
C9 C23 1.390(3) . ?
C22 C23 1.456(3) . ?
C22 C21 1.449(3) . ?
C16 C15 1.441(3) . ?
C16 C17 1.446(3) . ?
C11 C12 1.378(3) . ?
C7 C6 1.390(3) . ?
C6 C5 1.390(3) . ?
C21 C20 1.381(3) . ?
C19 C20 1.442(3) . ?
C19 C18 1.445(3) . ?
C3 C4 1.383(3) . ?
C15 C14 1.375(3) . ?
C5 C4 1.390(3) . ?
C18 C17 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S8 C7 100.83(9) . . ?
C2 S1 C23 101.33(9) . . ?
C10 C25 C24 122.65(17) . . ?
C10 C25 C26 122.90(17) . . ?
C26 C25 C24 108.33(16) . . ?
C26 C27 C28 107.92(16) . . ?
C16 C27 C26 122.77(18) . . ?
C16 C27 C28 122.70(18) . . ?
C28 C24 C25 107.67(16) . . ?
C22 C24 C25 123.53(17) . . ?
C22 C24 C28 122.83(17) . . ?
C25 C10 C9 114.06(16) . . ?
C25 C10 C11 114.73(17) . . ?
C11 C10 C9 129.96(17) . . ?
C25 C26 C27 108.05(16) . . ?
C13 C26 C25 122.68(17) . . ?
C13 C26 C27 122.67(18) . . ?
C24 C28 C27 108.03(16) . . ?
C19 C28 C27 122.93(18) . . ?
C19 C28 C24 122.96(18) . . ?
C26 C13 C12 114.60(17) . . ?
C26 C13 C14 114.53(17) . . ?
C12 C13 C14 129.20(18) . . ?
C7 C2 S1 120.27(14) . . ?
C7 C2 C3 119.40(18) . . ?
C3 C2 S1 120.33(15) . . ?
C10 C9 S8 117.70(14) . . ?
C23 C9 S8 120.22(15) . . ?
C23 C9 C10 122.03(17) . . ?
C24 C22 C23 113.88(17) . . ?
C24 C22 C21 114.64(17) . . ?
C21 C22 C23 130.42(17) . . ?
C9 C23 S1 119.99(14) . . ?
C9 C23 C22 121.68(17) . . ?
C22 C23 S1 118.22(14) . . ?
C27 C16 C15 114.66(18) . . ?
C27 C16 C17 114.31(18) . . ?
C15 C16 C17 129.58(19) . . ?
C12 C11 C10 121.79(17) . . ?
C2 C7 S8 119.88(14) . . ?
C6 C7 S8 119.63(16) . . ?
C6 C7 C2 120.49(17) . . ?
C5 C6 C7 119.68(19) . . ?
C20 C21 C22 121.72(18) . . ?
C28 C19 C20 114.40(18) . . ?
C28 C19 C18 114.37(18) . . ?
C20 C19 C18 129.84(18) . . ?
C4 C3 C2 120.06(19) . . ?
C21 C20 C19 122.23(18) . . ?
C11 C12 C13 122.16(17) . . ?
C14 C15 C16 122.18(19) . . ?
C6 C5 C4 120.03(18) . . ?
C17 C18 C19 121.99(18) . . ?
C18 C17 C16 122.09(19) . . ?
C15 C14 C13 121.89(18) . . ?
C3 C4 C5 120.31(19) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 2.342
_oxdiff_exptl_absorpt_empirical_full_min 0.522
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/pentane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_kohthiant036_gpc_chcl3_pentane_auto
_database_code_depnum_ccdc_archive 'CCDC 2223786'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3ac
_chemical_formula_moiety         'C20 H12 S2'
_chemical_formula_sum            'C20 H12 S2'
_chemical_formula_weight         316.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   16.7176(12)
_cell_length_b                   3.9059(2)
_cell_length_c                   22.6639(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.384(9)
_cell_angle_gamma                90
_cell_volume                     1396.00(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.6980
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.828
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  75.00   0.50   19.76    --   -2.77  36.00  -2.00  174
  2  ω    -77.00  12.00   0.50   19.76    --   -2.77 -36.00-158.00  178
  3  ω     13.00  38.00   0.50   19.76    --    3.32 -99.00  90.00   50
  4  ω     -3.00  23.00   0.50   19.76    --    3.32 -99.00-150.00   52
  5  ω      0.00  36.00   0.50   19.76    --    3.32 -99.00 120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0371632000
_diffrn_orient_matrix_UB_12      0.0137801000
_diffrn_orient_matrix_UB_13      -0.0265634000
_diffrn_orient_matrix_UB_21      0.0210333000
_diffrn_orient_matrix_UB_22      -0.0834380000
_diffrn_orient_matrix_UB_23      -0.0185028000
_diffrn_orient_matrix_UB_31      -0.0141061000
_diffrn_orient_matrix_UB_32      -0.1606646000
_diffrn_orient_matrix_UB_33      0.0072979000
_diffrn_oxdiff_digest_frames     
;
011027a15321adac401d005d7178f8559800025066a
;
_diffrn_oxdiff_digest_hkl        
;
010df7db4f0c5d5496eb081955a837811c57ce
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2565
_reflns_number_total             3295
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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         0.664
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.050
_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)+(0.0777P)²+0.1391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H20(0.023) H4(0.022) H9(0.021) H19(0.027) H6(0.021) H11(0.024)
 H10(0.025) H12(0.021) H3(0.021) H17(0.022) H5(0.023) H18(0.025)
 Fixed X: H20(0.770453) H4(0.372992) H9(0.319196) H19(0.900224) H6(0.296971)
 H11(0.478204) H10(0.347668) H12(0.577865) H3(0.497675) H17(0.827656)
 H5(0.273311) H18(0.928498)
 Fixed Y: H20(0.724557) H4(0.554861) H9(0.301909) H19(0.519602) H6(0.29862)
 H11(0.467225) H10(0.27778) H12(0.682772) H3(0.772548) H17(0.64382)
 H5(0.312798) H18(0.476563)
 Fixed Z: H20(0.517816) H4(0.463609) H9(0.197435) H19(0.517327) H6(0.282279)
 H11(0.101301) H10(0.105596) H12(0.190404) H3(0.456623) H17(0.330794)
 H5(0.375953) H18(0.424906)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S 0.62558(3) 1.00176(11) 0.42571(3) 0.01640(19) Uani 1 1 d . . . . .
S1 S 0.66511(3) 0.95531(12) 0.29865(3) 0.01681(18) Uani 1 1 d . . . . .
C16 C 0.43016(13) 0.5139(4) 0.25183(12) 0.0137(5) Uani 1 1 d . . . . .
C21 C 0.50892(12) 0.6355(5) 0.24850(11) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.47419(12) 0.6705(5) 0.36445(12) 0.0143(5) Uani 1 1 d . . . . .
C9 C 0.55249(12) 0.8059(5) 0.35886(11) 0.0143(5) Uani 1 1 d . . . . .
C6 C 0.78231(13) 0.7133(5) 0.48057(12) 0.0196(5) Uani 1 1 d . . . . .
H20 H 0.770453 0.724557 0.517816 0.023 Uiso 1 1 calc R . . . .
C22 C 0.56903(12) 0.7866(4) 0.30415(11) 0.0133(5) Uani 1 1 d . . . . .
C12 C 0.38329(14) 0.5473(5) 0.42575(13) 0.0181(5) Uani 1 1 d . . . . .
H4 H 0.372992 0.554861 0.463609 0.022 Uiso 1 1 calc R . . . .
C17 C 0.37122(13) 0.3810(5) 0.19647(12) 0.0178(5) Uani 1 1 d . . . . .
H9 H 0.319196 0.301909 0.197435 0.021 Uiso 1 1 calc R . . . .
C7 C 0.72227(12) 0.8231(5) 0.42454(12) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.73931(12) 0.8012(5) 0.36889(12) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.85954(13) 0.5876(5) 0.48007(13) 0.0224(5) Uani 1 1 d . . . . .
H19 H 0.900224 0.519602 0.517327 0.027 Uiso 1 1 calc R . . . .
C14 C 0.33780(12) 0.3943(5) 0.31687(12) 0.0171(5) Uani 1 1 d . . . . .
H6 H 0.296971 0.298620 0.282279 0.021 Uiso 1 1 calc R . . . .
C19 C 0.46636(14) 0.4792(5) 0.13855(13) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.478204 0.467225 0.101301 0.024 Uiso 1 1 calc R . . . .
C18 C 0.38817(14) 0.3649(5) 0.14129(12) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.347668 0.277780 0.105596 0.025 Uiso 1 1 calc R . . . .
C15 C 0.41330(13) 0.5269(4) 0.31006(12) 0.0149(5) Uani 1 1 d . . . . .
C20 C 0.52565(13) 0.6100(5) 0.19199(12) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.577865 0.682772 0.190404 0.021 Uiso 1 1 calc R . . . .
C11 C 0.45777(13) 0.6781(5) 0.42140(12) 0.0176(5) Uani 1 1 d . . . . .
H3 H 0.497675 0.772548 0.456623 0.021 Uiso 1 1 calc R . . . .
C3 C 0.81651(12) 0.6653(5) 0.36819(12) 0.0187(5) Uani 1 1 d . . . . .
H17 H 0.827656 0.643820 0.330794 0.022 Uiso 1 1 calc R . . . .
C13 C 0.32330(13) 0.4031(5) 0.37298(13) 0.0194(5) Uani 1 1 d . . . . .
H5 H 0.273311 0.312798 0.375953 0.023 Uiso 1 1 calc R . . . .
C4 C 0.87653(14) 0.5627(5) 0.42467(14) 0.0211(5) Uani 1 1 d . . . . .
H18 H 0.928498 0.476563 0.424906 0.025 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
S8 C9 1.773(2) . ?
S8 C7 1.769(2) . ?
S1 C22 1.7783(19) . ?
S1 C2 1.768(2) . ?
C16 C21 1.425(3) . ?
C16 C17 1.412(3) . ?
C16 C15 1.439(4) . ?
C21 C22 1.452(3) . ?
C21 C20 1.402(3) . ?
C10 C9 1.456(3) . ?
C10 C15 1.427(3) . ?
C10 C11 1.406(4) . ?
C9 C22 1.359(3) . ?
C6 C7 1.399(3) . ?
C6 C5 1.385(3) . ?
C12 C11 1.379(3) . ?
C12 C13 1.399(4) . ?
C17 C18 1.373(4) . ?
C7 C2 1.385(3) . ?
C2 C3 1.400(3) . ?
C5 C4 1.380(4) . ?
C14 C15 1.419(3) . ?
C14 C13 1.372(4) . ?
C19 C18 1.402(3) . ?
C19 C20 1.383(3) . ?
C3 C4 1.398(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 S8 C9 101.01(10) . . ?
C2 S1 C22 101.01(10) . . ?
C21 C16 C15 120.2(2) . . ?
C17 C16 C21 117.4(2) . . ?
C17 C16 C15 122.45(19) . . ?
C16 C21 C22 118.3(2) . . ?
C20 C21 C16 119.5(2) . . ?
C20 C21 C22 122.14(18) . . ?
C15 C10 C9 118.1(2) . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 C15 120.03(19) . . ?
C10 C9 S8 117.82(18) . . ?
C22 C9 S8 120.81(15) . . ?
C22 C9 C10 121.4(2) . . ?
C5 C6 C7 119.4(2) . . ?
C21 C22 S1 118.08(17) . . ?
C9 C22 S1 120.36(16) . . ?
C9 C22 C21 121.56(18) . . ?
C11 C12 C13 119.7(2) . . ?
C18 C17 C16 122.2(2) . . ?
C6 C7 S8 119.41(19) . . ?
C2 C7 S8 120.21(17) . . ?
C2 C7 C6 120.35(19) . . ?
C7 C2 S1 120.28(15) . . ?
C7 C2 C3 120.2(2) . . ?
C3 C2 S1 119.53(19) . . ?
C4 C5 C6 120.4(2) . . ?
C13 C14 C15 121.9(2) . . ?
C20 C19 C18 119.1(2) . . ?
C17 C18 C19 120.2(2) . . ?
C10 C15 C16 120.36(19) . . ?
C14 C15 C16 122.6(2) . . ?
C14 C15 C10 117.0(2) . . ?
C19 C20 C21 121.6(2) . . ?
C12 C11 C10 120.9(2) . . ?
C4 C3 C2 118.9(2) . . ?
C14 C13 C12 120.4(2) . . ?
C5 C4 C3 120.7(2) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 5.616
_oxdiff_exptl_absorpt_empirical_full_min 0.142
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/pentane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_koh_thiant_064a_chcl3_pentane
_database_code_depnum_ccdc_archive 'CCDC 2241075'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            3fa
_chemical_name_systematic        Phenanthro[9,10-a]thianthrene
_chemical_formula_moiety         'C24 H14 S2'
_chemical_formula_sum            'C24 H14 S2'
_chemical_formula_weight         366.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.0994(18)
_cell_length_b                   8.9494(7)
_cell_length_c                   14.8072(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.315(16)
_cell_angle_gamma                90
_cell_volume                     1644.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3515
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.9280
_cell_measurement_theta_min      3.0970
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74192
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11753
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.241
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  80.00   0.50  150.00    --    1.50  45.00 179.51  170
  2  ω    -85.00 -53.00   0.50  150.00    --    1.50  45.00  90.00   64
  3  ω    -80.00 -31.00   0.50  150.00    --    1.50  45.00 179.51   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056145000
_diffrn_orient_matrix_UB_12      0.0550250000
_diffrn_orient_matrix_UB_13      0.0367844000
_diffrn_orient_matrix_UB_21      -0.0566452000
_diffrn_orient_matrix_UB_22      0.0006063000
_diffrn_orient_matrix_UB_23      -0.0194976000
_diffrn_orient_matrix_UB_31      0.0045461000
_diffrn_orient_matrix_UB_32      -0.0570555000
_diffrn_orient_matrix_UB_33      0.0349954000
_diffrn_oxdiff_digest_frames     
;
017d7b935acdbea37318a443084dcd41980002504e5
;
_diffrn_oxdiff_digest_hkl        
;
012782d3762ee627b6535d8c6ffd5b20fdd922
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3420
_reflns_number_total             4260
_reflns_odcompleteness_completeness 96.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (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 (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         1.131
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.191
_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)+16.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2344
_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:
 C24(H004), C21(H009), C16(H00A), C23(H00E), C17(H00F), C5(H00I), C22(H00J),
 C4(H00K), C11(H00L), C13(H00M), C10(H00N), C12(H00O), C7(H00P), C6(H00Q)
;
_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
S26 S 0.45372(10) 0.65356(14) 0.54729(10) 0.0163(3) Uani 1 1 d . . . . .
S19 S 0.57462(10) 0.80673(17) 0.76840(9) 0.0200(3) Uani 1 1 d . . . . .
C25 C 0.5479(4) 0.8004(6) 0.5738(4) 0.0153(9) Uani 1 1 d . . . . .
C24 C 0.5706(4) 0.8420(6) 0.4964(4) 0.0194(10) Uani 1 1 d . . . . .
H004 H 0.532742 0.797135 0.430567 0.023 Uiso 1 1 calc R . . . .
C1 C 0.3785(4) 0.7126(6) 0.6093(4) 0.0146(9) Uani 1 1 d . . . . .
C3 C 0.2015(4) 0.5937(6) 0.4756(4) 0.0148(9) Uani 1 1 d . . . . .
C8 C 0.0876(4) 0.6029(6) 0.4221(4) 0.0157(9) Uani 1 1 d . . . . .
C20 C 0.6014(4) 0.8655(6) 0.6701(4) 0.0176(10) Uani 1 1 d . . . . .
C21 C 0.6773(4) 0.9799(6) 0.6884(4) 0.0203(11) Uani 1 1 d . . . . .
H009 H 0.711424 1.029488 0.752837 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2655(4) 0.8563(6) 0.6973(4) 0.0191(10) Uani 1 1 d . . . . .
H00A H 0.227563 0.907003 0.726676 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0892(4) 0.7744(6) 0.5540(4) 0.0173(10) Uani 1 1 d . . . . .
C18 C 0.4330(4) 0.7931(6) 0.7005(4) 0.0173(10) Uani 1 1 d . . . . .
C9 C 0.0311(4) 0.6993(6) 0.4603(4) 0.0171(10) Uani 1 1 d . . . . .
C23 C 0.6493(4) 0.9500(6) 0.5147(4) 0.0207(11) Uani 1 1 d . . . . .
H00E H 0.667188 0.976400 0.462427 0.025 Uiso 1 1 calc R . . . .
C17 C 0.3760(4) 0.8649(6) 0.7439(4) 0.0190(10) Uani 1 1 d . . . . .
H00F H 0.413857 0.919634 0.805907 0.023 Uiso 1 1 calc R . . . .
C2 C 0.2632(4) 0.6933(6) 0.5629(4) 0.0150(9) Uani 1 1 d . . . . .
C15 C 0.2074(4) 0.7728(6) 0.6058(4) 0.0146(9) Uani 1 1 d . . . . .
C5 C 0.1925(4) 0.3886(6) 0.3624(4) 0.0203(11) Uani 1 1 d . . . . .
H00I H 0.228004 0.314211 0.343621 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7014(4) 1.0186(6) 0.6109(4) 0.0217(11) Uani 1 1 d . . . . .
H00J H 0.754164 1.093099 0.623396 0.026 Uiso 1 1 calc R . . . .
C4 C 0.2508(4) 0.4796(6) 0.4469(4) 0.0185(10) Uani 1 1 d . . . . .
H00K H 0.326234 0.464467 0.486666 0.022 Uiso 1 1 calc R . . . .
C11 C -0.1355(5) 0.7961(7) 0.4472(4) 0.0248(12) Uani 1 1 d . . . . .
H00L H -0.211575 0.806199 0.409896 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0333(4) 0.8565(7) 0.5942(4) 0.0219(11) Uani 1 1 d . . . . .
H00M H 0.072393 0.905568 0.658309 0.026 Uiso 1 1 calc R . . . .
C10 C -0.0829(4) 0.7130(7) 0.4085(4) 0.0227(11) Uani 1 1 d . . . . .
H00N H -0.123321 0.662596 0.345081 0.027 Uiso 1 1 calc R . . . .
C12 C -0.0775(4) 0.8672(7) 0.5422(5) 0.0255(12) Uani 1 1 d . . . . .
H00O H -0.114368 0.922643 0.570736 0.031 Uiso 1 1 calc R . . . .
C7 C 0.0305(5) 0.5100(6) 0.3363(4) 0.0222(11) Uani 1 1 d . . . . .
H00P H -0.045679 0.518471 0.298701 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0817(5) 0.4076(6) 0.3055(4) 0.0223(11) Uani 1 1 d . . . . .
H00Q H 0.041417 0.349855 0.245381 0.027 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
S26 C25 1.775(5) . ?
S26 C1 1.780(5) . ?
S19 C20 1.749(5) . ?
S19 C18 1.763(5) . ?
C25 C24 1.380(7) . ?
C25 C20 1.386(7) . ?
C24 C23 1.398(8) . ?
C1 C18 1.396(7) . ?
C1 C2 1.444(7) . ?
C3 C8 1.416(7) . ?
C3 C2 1.469(7) . ?
C3 C4 1.409(7) . ?
C8 C9 1.460(7) . ?
C8 C7 1.408(7) . ?
C20 C21 1.411(8) . ?
C21 C22 1.386(8) . ?
C16 C17 1.374(7) . ?
C16 C15 1.418(7) . ?
C14 C9 1.404(7) . ?
C14 C15 1.468(7) . ?
C14 C13 1.399(7) . ?
C18 C17 1.400(7) . ?
C9 C10 1.420(7) . ?
C23 C22 1.398(8) . ?
C2 C15 1.414(7) . ?
C5 C4 1.389(7) . ?
C5 C6 1.390(8) . ?
C11 C10 1.354(8) . ?
C11 C12 1.401(8) . ?
C13 C12 1.380(8) . ?
C7 C6 1.371(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 S26 C1 103.4(2) . . ?
C20 S19 C18 100.3(2) . . ?
C24 C25 S26 117.4(4) . . ?
C24 C25 C20 120.9(5) . . ?
C20 C25 S26 121.6(4) . . ?
C25 C24 C23 120.1(5) . . ?
C18 C1 S26 117.6(4) . . ?
C18 C1 C2 120.0(4) . . ?
C2 C1 S26 122.1(4) . . ?
C8 C3 C2 119.9(4) . . ?
C4 C3 C8 117.6(5) . . ?
C4 C3 C2 122.3(5) . . ?
C3 C8 C9 120.0(4) . . ?
C7 C8 C3 118.8(5) . . ?
C7 C8 C9 121.0(5) . . ?
C25 C20 S19 120.2(4) . . ?
C25 C20 C21 119.7(5) . . ?
C21 C20 S19 120.1(4) . . ?
C22 C21 C20 118.9(5) . . ?
C17 C16 C15 120.8(5) . . ?
C9 C14 C15 119.9(5) . . ?
C13 C14 C9 119.2(5) . . ?
C13 C14 C15 120.8(5) . . ?
C1 C18 S19 122.8(4) . . ?
C1 C18 C17 120.6(5) . . ?
C17 C18 S19 116.6(4) . . ?
C14 C9 C8 119.7(5) . . ?
C14 C9 C10 118.3(5) . . ?
C10 C9 C8 121.9(5) . . ?
C24 C23 C22 119.1(5) . . ?
C16 C17 C18 120.3(5) . . ?
C1 C2 C3 123.6(4) . . ?
C15 C2 C1 117.8(4) . . ?
C15 C2 C3 118.5(4) . . ?
C16 C15 C14 119.5(4) . . ?
C2 C15 C16 120.1(5) . . ?
C2 C15 C14 120.4(4) . . ?
C4 C5 C6 119.2(5) . . ?
C21 C22 C23 121.2(5) . . ?
C5 C4 C3 122.1(5) . . ?
C10 C11 C12 119.9(5) . . ?
C12 C13 C14 121.1(5) . . ?
C11 C10 C9 121.7(5) . . ?
C13 C12 C11 119.7(5) . . ?
C6 C7 C8 121.9(5) . . ?
C7 C6 C5 119.9(5) . . ?

_olex2_exptl_crystal_mounting_method loop
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/chloroform'
_exptl_crystal_preparation       Luminescent
