# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_R2
_database_code_depnum_ccdc_archive 'CCDC 2267083'
loop_
_audit_author_name
_audit_author_address
'Zhijun Ruan'
;Huanggang Normal University
China
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 N2 S4'
_chemical_formula_sum            'C48 H40 N2 S4'
_chemical_formula_weight         773.06

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.1405(16)
_cell_length_b                   7.6554(3)
_cell_length_c                   11.8691(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.164(4)
_cell_angle_gamma                90
_cell_volume                     3976.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2723
_cell_measurement_theta_min      4.036
_cell_measurement_theta_max      66.597

_exptl_crystal_description       sheet
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.471
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12926
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         68.336
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3469
_reflns_number_gt                2519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+1.0781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3469
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.42032(5) 0.6220(3) 0.84062(18) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.42201(5) 0.5043(3) 0.75399(19) 0.0464(6) Uani 1 1 d . . . . .
H2 H 0.440676 0.488044 0.735377 0.056 Uiso 1 1 calc R U . . .
C3 C 0.39708(5) 0.4102(3) 0.6943(2) 0.0509(6) Uani 1 1 d . . . . .
H3 H 0.398997 0.334615 0.635108 0.061 Uiso 1 1 calc R U . . .
C4 C 0.36903(5) 0.4278(3) 0.7222(2) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.36742(5) 0.5407(3) 0.8115(2) 0.0533(6) Uani 1 1 d . . . . .
H5 H 0.349125 0.551280 0.833799 0.064 Uiso 1 1 calc R U . . .
C6 C 0.39240(5) 0.6381(3) 0.8684(2) 0.0492(6) Uani 1 1 d . . . . .
H6 H 0.390416 0.715742 0.926360 0.059 Uiso 1 1 calc R U . . .
C7 C 0.34564(5) 0.1869(4) 0.5928(2) 0.0526(6) Uani 1 1 d . . . . .
C8 C 0.36462(6) 0.0497(4) 0.6383(2) 0.0644(7) Uani 1 1 d . . . . .
H8 H 0.375499 0.052773 0.715675 0.077 Uiso 1 1 calc R U . . .
C9 C 0.36767(7) -0.0917(4) 0.5705(3) 0.0745(8) Uani 1 1 d . . . . .
H9 H 0.380857 -0.182291 0.601806 0.089 Uiso 1 1 calc R U . . .
C10 C 0.35124(8) -0.0996(5) 0.4564(3) 0.0833(10) Uani 1 1 d . . . . .
H10 H 0.353251 -0.194895 0.410202 0.100 Uiso 1 1 calc R U . . .
C11 C 0.33199(7) 0.0341(5) 0.4121(3) 0.0830(10) Uani 1 1 d . . . . .
H11 H 0.320595 0.028054 0.335483 0.100 Uiso 1 1 calc R U . . .
C12 C 0.32902(6) 0.1774(4) 0.4777(2) 0.0640(7) Uani 1 1 d . . . . .
H12 H 0.315945 0.267883 0.445295 0.077 Uiso 1 1 calc R U . . .
C13 C 0.31312(5) 0.4086(4) 0.6498(2) 0.0576(7) Uani 1 1 d . . . . .
C14 C 0.28955(6) 0.3010(5) 0.6599(3) 0.0774(9) Uani 1 1 d . . . . .
H14 H 0.293050 0.182551 0.674980 0.093 Uiso 1 1 calc R U . . .
C15 C 0.26055(7) 0.3698(6) 0.6476(3) 0.0982(12) Uani 1 1 d . . . . .
H15 H 0.244566 0.296456 0.653388 0.118 Uiso 1 1 calc R U . . .
C16 C 0.25520(8) 0.5410(7) 0.6274(4) 0.1100(13) Uani 1 1 d . . . . .
H16 H 0.235683 0.585852 0.620225 0.132 Uiso 1 1 calc R U . . .
C17 C 0.27848(8) 0.6486(5) 0.6174(4) 0.1063(13) Uani 1 1 d . . . . .
H17 H 0.274834 0.767299 0.604069 0.128 Uiso 1 1 calc R U . . .
C18 C 0.30738(6) 0.5825(4) 0.6269(3) 0.0801(9) Uani 1 1 d . . . . .
H18 H 0.323020 0.656011 0.617713 0.096 Uiso 1 1 calc R U . . .
C19 C 0.44855(4) 0.7301(3) 0.89617(17) 0.0411(5) Uani 1 1 d . . . . .
C20 C 0.45842(7) 1.0776(4) 0.8604(3) 0.0708(8) Uani 1 1 d . . . . .
H20A H 0.479366 1.091891 0.904937 0.085 Uiso 1 1 calc R U . . .
H20B H 0.453119 1.175885 0.807729 0.085 Uiso 1 1 calc R U . . .
C21 C 0.43712(7) 1.0688(4) 0.9408(3) 0.0680(8) Uani 1 1 d . . . . .
H21A H 0.416014 1.073049 0.896387 0.082 Uiso 1 1 calc R U . . .
H21B H 0.440781 1.166683 0.994379 0.082 Uiso 1 1 calc R U . . .
C22 C 0.47566(4) 0.6104(3) 0.94663(17) 0.0379(5) Uani 1 1 d . . . . .
C23 C 0.50360(5) 0.6221(3) 0.9193(2) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.506386 0.703288 0.864518 0.057 Uiso 1 1 calc R U . . .
C24 C 0.52749(5) 0.5144(3) 0.97267(19) 0.0471(6) Uani 1 1 d . . . . .
H24 H 0.546213 0.526036 0.953835 0.057 Uiso 1 1 calc R U . . .
N1 N 0.34284(4) 0.3353(3) 0.66080(18) 0.0590(6) Uani 1 1 d . . . . .
S1 S 0.45437(2) 0.87817(8) 0.78074(5) 0.0531(2) Uani 1 1 d . . . . .
S2 S 0.44459(2) 0.86840(8) 1.01838(5) 0.0528(2) Uani 1 1 d . . . . .


_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
C1 C2 1.383(3) . ?
C1 C6 1.384(3) . ?
C1 C19 1.527(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 N1 1.417(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 C12 1.391(3) . ?
C7 N1 1.417(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.371(4) . ?
C13 C14 1.374(4) . ?
C13 N1 1.430(3) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C22 1.529(3) . ?
C19 S2 1.840(2) . ?
C19 S1 1.846(2) . ?
C20 C21 1.513(4) . ?
C20 S1 1.781(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 S2 1.779(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.380(3) . ?
C22 C24 1.385(3) 5_667 ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
C2 C1 C6 117.0(2) . . ?
C2 C1 C19 118.80(18) . . ?
C6 C1 C19 124.13(19) . . ?
C3 C2 C1 122.4(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 N1 120.8(2) . . ?
C3 C4 N1 121.5(2) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 N1 121.5(2) . . ?
C12 C7 N1 120.0(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 N1 121.8(2) . . ?
C14 C13 N1 119.1(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.2(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C1 C19 C22 110.36(18) . . ?
C1 C19 S2 114.87(14) . . ?
C22 C19 S2 105.00(13) . . ?
C1 C19 S1 105.53(14) . . ?
C22 C19 S1 114.40(14) . . ?
S2 C19 S1 106.89(12) . . ?
C21 C20 S1 107.36(19) . . ?
C21 C20 H20A 110.2 . . ?
S1 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
S1 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 S2 107.18(19) . . ?
C20 C21 H21A 110.3 . . ?
S2 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
S2 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C24 117.51(19) . 5_667 ?
C23 C22 C19 124.00(19) . . ?
C24 C22 C19 118.46(18) 5_667 . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C22 121.9(2) . 5_667 ?
C23 C24 H24 119.1 . . ?
C22 C24 H24 119.1 5_667 . ?
C7 N1 C4 120.91(19) . . ?
C7 N1 C13 118.35(19) . . ?
C4 N1 C13 119.8(2) . . ?
C20 S1 C19 98.48(12) . . ?
C21 S2 C19 97.54(12) . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.048



