# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2489741'
loop_
_audit_author_name
_audit_author_address
'Zifan Yu'
;Guilin university of technology
China
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_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         'C34 H32 S2'
_chemical_formula_sum            'C34 H32 S2'
_chemical_formula_weight         504.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   9.69555(15)
_cell_length_b                   9.69555(15)
_cell_length_c                   28.8884(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2715.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.9700
_cell_measurement_theta_min      6.1660
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6384
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.062
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  45.00   0.50   12.00    --    5.00   2.00-125.00   50
  2  ω    -71.00 -45.00   0.50   12.00    --  -98.80   2.00-125.00   52
  3  ω   -112.00 -78.00   0.50   12.00    --  -98.80   2.00-125.00   68
  4  ω    -49.00   5.00   0.50    3.00    --    0.00 -57.00 120.00  108
  5  ω    -62.00 -37.00   0.50    3.00    --    0.00  -2.00  54.00   50
  6  ω    -16.00  18.00   0.50   12.00    --    5.00 -57.00 -30.00   68
  7  ω   -188.00-134.00   0.50   12.00    --  -98.80 -38.00-120.00  108
  8  ω    -54.00  -9.00   0.50   12.00    --  -98.80  57.00 120.00   90
  9  ω   -162.00 -86.00   0.50   12.00    --  -98.80 -57.00 120.00  152
 10  ω   -113.00 -63.00   0.50   12.00    --  -98.80  57.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032437000
_diffrn_orient_matrix_UB_12      -0.0086137000
_diffrn_orient_matrix_UB_13      -0.0532361000
_diffrn_orient_matrix_UB_21      -0.0025012000
_diffrn_orient_matrix_UB_22      0.1585976000
_diffrn_orient_matrix_UB_23      -0.0028911000
_diffrn_orient_matrix_UB_31      0.1588904000
_diffrn_orient_matrix_UB_32      0.0026616000
_diffrn_orient_matrix_UB_33      0.0010366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                2018
_reflns_number_total             2317
_reflns_odcompleteness_completeness 98.89
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.347
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.027
_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)+(0.0798P)²+0.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00(4)
 0.00(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C00A(H00A)
3.b Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C007(H007), C009(H009), C00C(H00C), C00E(H00E),
 C00G(H00G)
3.d Idealised Me refined as rotating group:
 C00H(H00F,H00H,H00I), C00I(H00J,H00K,H00L)
;
_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
S001 S 0.16198(10) 0.80380(13) 0.64003(3) 0.0499(3) Uani 1 1 d . . . . .
C002 C 0.2079(3) 0.7036(3) 0.48559(12) 0.0265(7) Uani 1 1 d . . . . .
C003 C 0.2301(3) 0.6710(3) 0.43623(12) 0.0280(7) Uani 1 1 d . . . . .
C004 C 0.3624(3) 0.6890(4) 0.41686(13) 0.0325(8) Uani 1 1 d . . . . .
H004 H 0.432656 0.725100 0.435116 0.039 Uiso 1 1 calc R . . . .
C005 C 0.0622(4) 0.5310(3) 0.32463(11) 0.0270(7) Uani 1 1 d . . . . .
C006 C 0.2993(3) 0.7255(3) 0.56354(13) 0.0297(7) Uani 1 1 d . . . . .
H006 H 0.373918 0.718504 0.583615 0.036 Uiso 1 1 calc R . . . .
C007 C 0.1255(3) 0.6189(3) 0.40759(11) 0.0253(7) Uani 1 1 d . . . . .
H007 H 0.036800 0.608619 0.419332 0.030 Uiso 1 1 calc R . . . .
C008 C 0.1524(3) 0.5826(3) 0.36205(12) 0.0271(7) Uani 1 1 d . . . . .
C009 C 0.3167(3) 0.6976(3) 0.51729(12) 0.0303(8) Uani 1 1 d . . . . .
H009 H 0.404119 0.673856 0.506678 0.036 Uiso 1 1 calc R . . . .
C00A C 0.1402(4) 0.5601(4) 0.27950(13) 0.0338(8) Uani 1 1 d . . . . .
H00A H 0.122127 0.487212 0.256815 0.041 Uiso 1 1 calc R . . . .
C00B C 0.1708(4) 0.7641(4) 0.58056(13) 0.0332(8) Uani 1 1 d . . . . .
C00C C 0.0788(3) 0.7419(4) 0.50340(13) 0.0326(8) Uani 1 1 d . . . . .
H00C H 0.003775 0.747652 0.483453 0.039 Uiso 1 1 calc R . . . .
C00D C 0.2868(4) 0.6006(3) 0.34406(13) 0.0315(8) Uani 1 1 d . . . . .
C00E C 0.3900(4) 0.6545(4) 0.37183(13) 0.0361(9) Uani 1 1 d . . . . .
H00E H 0.478154 0.667335 0.359888 0.043 Uiso 1 1 calc R . . . .
C00F C 0.2918(4) 0.5573(4) 0.29447(13) 0.0378(9) Uani 1 1 d . . . . .
H00B H 0.330254 0.465339 0.291388 0.045 Uiso 1 1 calc R . . . .
H00D H 0.346504 0.621045 0.276239 0.045 Uiso 1 1 calc R . . . .
C00G C 0.0604(4) 0.7713(4) 0.54949(12) 0.0371(9) Uani 1 1 d . . . . .
H00G H -0.026608 0.796254 0.560183 0.044 Uiso 1 1 calc R . . . .
C00H C 0.1021(5) 0.7013(4) 0.25936(14) 0.0457(10) Uani 1 1 d . . . . .
H00F H 0.005113 0.703568 0.252682 0.069 Uiso 1 1 calc GR . . . .
H00H H 0.153256 0.716631 0.231385 0.069 Uiso 1 1 calc GR . . . .
H00I H 0.123966 0.772078 0.281404 0.069 Uiso 1 1 calc GR . . . .
C00I C -0.0163(5) 0.7910(9) 0.65250(16) 0.099(3) Uani 1 1 d . . . . .
H00J H -0.066427 0.854984 0.633526 0.148 Uiso 1 1 calc GR . . . .
H00K H -0.031687 0.812216 0.684544 0.148 Uiso 1 1 calc GR . . . .
H00L H -0.047376 0.698916 0.646189 0.148 Uiso 1 1 calc GR . . . .


_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
S001 C00B 1.763(4) . ?
S001 C00I 1.770(5) . ?
C002 C003 1.476(5) . ?
C002 C009 1.398(4) . ?
C002 C00C 1.403(5) . ?
C003 C004 1.410(5) . ?
C003 C007 1.403(5) . ?
C004 C00E 1.369(5) . ?
C005 C005 1.348(7) 2_565 ?
C005 C008 1.478(5) . ?
C005 C00A 1.533(5) . ?
C006 C009 1.374(5) . ?
C006 C00B 1.390(5) . ?
C007 C008 1.387(5) . ?
C008 C00D 1.413(5) . ?
C00A C00F 1.532(5) . ?
C00A C00H 1.532(5) . ?
C00B C00G 1.399(5) . ?
C00C C00G 1.373(5) . ?
C00D C00E 1.385(5) . ?
C00D C00F 1.494(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B S001 C00I 103.3(2) . . ?
C009 C002 C003 120.9(3) . . ?
C009 C002 C00C 116.3(3) . . ?
C00C C002 C003 122.8(3) . . ?
C004 C003 C002 119.3(3) . . ?
C007 C003 C002 122.8(3) . . ?
C007 C003 C004 117.9(3) . . ?
C00E C004 C003 121.6(3) . . ?
C005 C005 C008 132.89(19) 2_565 . ?
C005 C005 C00A 121.6(2) 2_565 . ?
C008 C005 C00A 105.5(3) . . ?
C009 C006 C00B 120.5(3) . . ?
C008 C007 C003 121.0(3) . . ?
C007 C008 C005 132.0(3) . . ?
C007 C008 C00D 119.4(3) . . ?
C00D C008 C005 108.6(3) . . ?
C006 C009 C002 122.4(3) . . ?
C00F C00A C005 103.3(3) . . ?
C00H C00A C005 111.6(3) . . ?
C00H C00A C00F 110.8(3) . . ?
C006 C00B S001 116.6(3) . . ?
C006 C00B C00G 118.2(3) . . ?
C00G C00B S001 125.2(3) . . ?
C00G C00C C002 121.8(3) . . ?
C008 C00D C00F 110.4(3) . . ?
C00E C00D C008 120.0(3) . . ?
C00E C00D C00F 129.6(3) . . ?
C004 C00E C00D 120.1(3) . . ?
C00D C00F C00A 103.5(3) . . ?
C00C C00G C00B 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 1.559
_oxdiff_exptl_absorpt_empirical_full_min 0.717
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(4)
2 0.00(4)

