# Supplementary Information (SI) 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2337834'
loop_
_audit_author_name
_audit_author_address
'Nidhi Naithani'
;Amity University Punjab
India
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 N6 S2'
_chemical_formula_weight         492.61

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9125(3)
_cell_length_b                   6.0776(2)
_cell_length_c                   38.9095(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.144(3)
_cell_angle_gamma                90
_cell_volume                     2330.61(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3990
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Oxford-Rigaku Analytical X-ray 
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22268
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.393
_diffrn_reflns_theta_max         27.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.580
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             4736
_reflns_number_gt                2767
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0526P)²+0.3003P] 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         4736
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
S2 S 0.48614(7) 0.13322(11) 0.55136(2) 0.0492(2) Uani 1 1 d . . . . .
S1 S 0.70587(7) 0.68944(12) 0.53521(2) 0.0538(2) Uani 1 1 d . . . . .
N4 N 0.1426(2) 0.1578(3) 0.69249(5) 0.0403(5) Uani 1 1 d . . . . .
N3 N 0.5272(2) 0.5173(3) 0.58048(5) 0.0434(5) Uani 1 1 d . . . . .
N2 N 0.6650(2) 0.3042(4) 0.50602(5) 0.0497(6) Uani 1 1 d . . . . .
N6 N -0.1116(2) -0.2661(4) 0.66602(6) 0.0587(7) Uani 1 1 d . . . . .
C13 C 0.2202(2) 0.1974(4) 0.66575(6) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.2160(3) 0.5831(4) 0.75796(6) 0.0618(7) Uani 1 1 d . . . . .
C10 C 0.3810(2) 0.2810(4) 0.61123(6) 0.0369(6) Uani 1 1 d . . . . .
C9 C 0.4629(2) 0.3286(4) 0.58317(6) 0.0390(6) Uani 1 1 d . . . . .
C23 C -0.0561(3) -0.0659(4) 0.66837(6) 0.0391(6) Uani 1 1 d . . . . .
C11 C 0.3646(2) 0.4380(4) 0.63643(6) 0.0403(6) Uani 1 1 d . . . . .
H11 H 0.4072 0.5738 0.6353 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5999(2) 0.5064(4) 0.55267(6) 0.0401(6) Uani 1 1 d . . . . .
C17 C 0.2250(3) 0.3846(5) 0.74371(6) 0.0438(7) Uani 1 1 d . . . . .
N1 N 0.8831(3) 0.7352(5) 0.48157(7) 0.0695(8) Uani 1 1 d . . . . .
C16 C 0.1113(3) 0.3310(4) 0.71607(6) 0.0436(7) Uani 1 1 d . . . . .
H16A H 0.0323 0.2875 0.7271 0.052 Uiso 1 1 calc R U . . .
H16B H 0.0877 0.4632 0.7028 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2873(2) 0.3980(4) 0.66294(6) 0.0399(6) Uani 1 1 d . . . . .
H12 H 0.2794 0.5067 0.6794 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5922(3) 0.3168(4) 0.53394(6) 0.0427(7) Uani 1 1 d . . . . .
C22 C 0.0696(3) -0.0478(4) 0.69381(7) 0.0452(7) Uani 1 1 d . . . . .
H22A H 0.0437 -0.0667 0.7170 0.054 Uiso 1 1 calc R U . . .
H22B H 0.1305 -0.1674 0.6896 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2374(3) 0.0401(4) 0.64037(7) 0.0439(7) Uani 1 1 d . . . . .
H14 H 0.1946 -0.0956 0.6413 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3159(3) 0.0814(4) 0.61419(7) 0.0459(7) Uani 1 1 d . . . . .
H15 H 0.3258 -0.0280 0.5979 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1124(3) 0.1098(4) 0.64972(7) 0.0502(7) Uani 1 1 d . . . . .
H24 H -0.0712 0.2474 0.6518 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7305(3) 0.4907(5) 0.50425(6) 0.0464(7) Uani 1 1 d . . . . .
C1 C 0.8228(3) 0.5397(6) 0.47817(7) 0.0537(8) Uani 1 1 d . . . . .
C26 C -0.2889(3) -0.1225(5) 0.62564(7) 0.0570(8) Uani 1 1 d . . . . .
H26 H -0.3687 -0.1471 0.6113 0.068 Uiso 1 1 calc R U . . .
C25 C -0.2300(3) 0.0809(5) 0.62803(7) 0.0557(8) Uani 1 1 d . . . . .
H25 H -0.2688 0.1981 0.6152 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2269(3) -0.2878(5) 0.64489(8) 0.0691(9) Uani 1 1 d . . . . .
H27 H -0.2674 -0.4259 0.6433 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3278(3) 0.2406(6) 0.75384(8) 0.0673(9) Uani 1 1 d . . . . .
H18 H 0.3315 0.1042 0.7432 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8456(3) 0.3905(6) 0.45292(7) 0.0709(10) Uani 1 1 d . . . . .
H2 H 0.8019 0.2549 0.4516 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3127(4) 0.6350(6) 0.78336(9) 0.0822(11) Uani 1 1 d . . . . .
H21 H 0.3077 0.7722 0.7937 0.099 Uiso 1 1 calc R U . . .
C20 C 0.4170(4) 0.5019(8) 0.79498(9) 0.0911(13) Uani 1 1 d . . . . .
H20 H 0.4813 0.5469 0.8127 0.109 Uiso 1 1 calc R U . . .
C5 C 0.9703(3) 0.7845(7) 0.45863(11) 0.0906(12) Uani 1 1 d . . . . .
H5 H 1.0147 0.9195 0.4606 0.109 Uiso 1 1 calc R U . . .
C4 C 0.9974(4) 0.6462(9) 0.43240(10) 0.0986(15) Uani 1 1 d . . . . .
H4 H 1.0575 0.6879 0.4168 0.118 Uiso 1 1 calc R U . . .
C19 C 0.4256(3) 0.2999(7) 0.78003(9) 0.0892(12) Uani 1 1 d . . . . .
H19 H 0.4961 0.2043 0.7874 0.107 Uiso 1 1 calc R U . . .
C3 C 0.9349(4) 0.4468(9) 0.42967(9) 0.0994(14) Uani 1 1 d . . . . .
H3 H 0.9524 0.3496 0.4122 0.119 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C8 1.721(3) . ?
S2 C9 1.748(2) . ?
S1 C7 1.719(3) . ?
S1 C6 1.742(3) . ?
N4 C13 1.380(3) . ?
N4 C22 1.447(3) . ?
N4 C16 1.452(3) . ?
N3 C9 1.322(3) . ?
N3 C7 1.365(3) . ?
N2 C6 1.312(3) . ?
N2 C8 1.369(3) . ?
N6 C23 1.335(3) . ?
N6 C27 1.340(3) . ?
C13 C14 1.398(3) . ?
C13 C12 1.399(3) . ?
N5 C17 1.335(3) . ?
N5 C21 1.338(4) . ?
C10 C15 1.385(3) . ?
C10 C11 1.390(3) . ?
C10 C9 1.457(3) . ?
C23 C24 1.376(3) . ?
C23 C22 1.510(3) . ?
C11 C12 1.371(3) . ?
C11 H11 0.9300 . ?
C7 C8 1.361(3) . ?
C17 C18 1.369(4) . ?
C17 C16 1.508(3) . ?
N1 C1 1.330(4) . ?
N1 C5 1.342(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C12 H12 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C15 1.369(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C6 C1 1.468(4) . ?
C1 C2 1.374(4) . ?
C26 C27 1.360(4) . ?
C26 C25 1.366(3) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C21 C20 1.352(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.365(5) . ?
C20 H20 0.9300 . ?
C5 C4 1.371(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.360(5) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C3 H3 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
C8 S2 C9 88.34(12) . . ?
C7 S1 C6 87.77(13) . . ?
C13 N4 C22 119.9(2) . . ?
C13 N4 C16 121.6(2) . . ?
C22 N4 C16 117.5(2) . . ?
C9 N3 C7 108.7(2) . . ?
C6 N2 C8 107.4(2) . . ?
C23 N6 C27 116.7(2) . . ?
N4 C13 C14 122.2(2) . . ?
N4 C13 C12 121.3(2) . . ?
C14 C13 C12 116.5(2) . . ?
C17 N5 C21 116.5(3) . . ?
C15 C10 C11 116.9(2) . . ?
C15 C10 C9 122.6(2) . . ?
C11 C10 C9 120.6(2) . . ?
N3 C9 C10 122.9(2) . . ?
N3 C9 S2 115.58(18) . . ?
C10 C9 S2 121.46(19) . . ?
N6 C23 C24 122.0(2) . . ?
N6 C23 C22 114.6(2) . . ?
C24 C23 C22 123.3(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C8 C7 N3 117.4(2) . . ?
C8 C7 S1 109.77(19) . . ?
N3 C7 S1 132.8(2) . . ?
N5 C17 C18 122.6(3) . . ?
N5 C17 C16 114.4(2) . . ?
C18 C17 C16 123.0(3) . . ?
C1 N1 C5 116.6(3) . . ?
N4 C16 C17 114.4(2) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C7 C8 N2 117.9(2) . . ?
C7 C8 S2 109.88(19) . . ?
N2 C8 S2 132.2(2) . . ?
N4 C22 C23 114.8(2) . . ?
N4 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N4 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N2 C6 C1 124.1(3) . . ?
N2 C6 S1 117.16(19) . . ?
C1 C6 S1 118.8(2) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C6 114.8(3) . . ?
C2 C1 C6 121.5(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N6 C27 C26 124.8(3) . . ?
N6 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N5 C21 C20 124.6(3) . . ?
N5 C21 H21 117.7 . . ?
C20 C21 H21 117.7 . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.052



