# Supplementary Information (SI) for Chemical Science.
# 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_p-TPy_THACN01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2451454'
loop_
_audit_author_name
_audit_author_address
'Debika Barman'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         '0.11(C27 H15 N3 S2)'
_chemical_formula_sum            'C2.88 H1.6 N0.32 S0.213'
_chemical_formula_weight         47.53
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.7217(10)
_cell_length_b                   13.5089(10)
_cell_length_c                   23.0981(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                90
_cell_volume                     4593.0(6)
_cell_formula_units_Z            75
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9316
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2886
_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_F_000             1842.5837
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103689
_diffrn_reflns_theta_full        25.0615
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -13
_reflns_number_gt                6282
_reflns_number_total             8127
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         2.9980
_refine_diff_density_min         -0.5093
_refine_diff_density_rms         0.1551
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             12.5034
_refine_ls_goodness_of_fit_ref   3.0581
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1194
_refine_ls_restrained_S_all      3.0581
_refine_ls_shift/su_max          0.0503
_refine_ls_shift/su_mean         0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3805
_refine_ls_wR_factor_ref         0.3968
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00H(H00H), C00K(H00K), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00V(H00V), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S), C01U(H01U)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S001 S 1.03657(10) -0.19028(10) 0.57148(7) 0.0522(5) Uani 1.000000 .
S002 S 0.84496(13) -0.16178(11) 0.63976(7) 0.0591(6) Uani 1.000000 .
S003 S 0.48158(11) 0.69203(11) 0.41475(9) 0.0621(6) Uani 1.000000 .
S004 S 0.68210(12) 0.63472(12) 0.36948(8) 0.0621(6) Uani 1.000000 .
N005 N 0.7669(4) 0.0766(4) 0.3954(3) 0.0783(18) Uani 1.000000 .
C006 C 0.9874(4) -0.0741(4) 0.5823(2) 0.0408(13) Uani 1.000000 .
C007 C 1.0217(4) 0.2688(4) 0.6728(2) 0.0453(14) Uani 1.000000 .
H007 H 1.0312(4) 0.2028(4) 0.6827(2) 0.0544(16) Uiso 1.000000 R
C008 C 1.0035(4) 0.1040(4) 0.5760(2) 0.0447(13) Uani 1.000000 .
H008 H 1.0379(4) 0.1589(4) 0.5657(2) 0.0536(16) Uiso 1.000000 R
C009 C 0.9045(4) -0.0615(4) 0.6104(2) 0.0414(13) Uani 1.000000 .
C00A C 0.9486(4) 0.2932(4) 0.6367(2) 0.0422(13) Uani 1.000000 .
C00B C 0.9202(4) 0.1175(4) 0.6031(2) 0.0419(13) Uani 1.000000 .
C00C C 1.0661(4) 0.4409(4) 0.6810(2) 0.0417(13) Uani 1.000000 .
C00D C 0.5722(4) 0.3714(4) 0.4070(3) 0.0459(14) Uani 1.000000 .
C00E C 0.5185(4) 0.5695(4) 0.4147(3) 0.0484(14) Uani 1.000000 .
N00F N 0.6833(4) 0.1221(4) 0.5511(3) 0.0757(18) Uani 1.000000 .
C00G C 0.9405(4) -0.2662(4) 0.5580(2) 0.0455(14) Uani 1.000000 .
C00H C 1.0351(4) 0.0108(4) 0.5644(3) 0.0475(14) Uani 1.000000 .
H00H H 1.0890(4) 0.0034(4) 0.5444(3) 0.0570(17) Uiso 1.000000 R
C00I C 0.5400(4) 0.1931(4) 0.3768(3) 0.0448(13) Uani 1.000000 .
N00J N 0.7901(4) 0.3534(4) 0.4839(3) 0.0787(19) Uani 1.000000 .
C00K C 1.0807(4) 0.3398(4) 0.6944(3) 0.0463(14) Uani 1.000000 .
H00K H 1.1299(4) 0.3213(4) 0.7177(3) 0.0555(16) Uiso 1.000000 R
C00L C 0.8853(4) 0.2164(4) 0.6156(2) 0.0418(13) Uani 1.000000 .
C00M C 0.6655(4) 0.7306(4) 0.4199(3) 0.0492(14) Uani 1.000000 .
C00N C 1.1255(4) 0.5180(4) 0.7075(3) 0.0466(14) Uani 1.000000 .
N00O N 0.7110(4) 0.3919(5) 0.6400(3) 0.089(2) Uani 1.000000 .
C00P C 0.7293(4) 0.1480(5) 0.4092(3) 0.0572(17) Uani 1.000000 .
C00Q C 0.5383(4) 0.0939(4) 0.3956(3) 0.0490(15) Uani 1.000000 .
H00Q H 0.5749(4) 0.0744(4) 0.4268(3) 0.0588(17) Uiso 1.000000 R
C00R C 0.4282(4) 0.0514(4) 0.3223(3) 0.0486(14) Uani 1.000000 .
C00S C 0.4854(4) 0.3955(4) 0.4271(3) 0.0541(16) Uani 1.000000 .
H00S H 0.4452(4) 0.3460(4) 0.4378(3) 0.0649(19) Uiso 1.000000 R
C00T C 0.8710(4) 0.0327(4) 0.6191(2) 0.0431(13) Uani 1.000000 .
H00T H 0.8145(4) 0.0403(4) 0.6360(2) 0.0518(16) Uiso 1.000000 R
C00U C 0.6011(4) 0.2660(4) 0.4033(3) 0.0460(13) Uani 1.000000 .
C00V C 0.9380(4) 0.3933(4) 0.6219(3) 0.0499(15) Uani 1.000000 .
H00V H 0.8920(4) 0.4117(4) 0.5961(3) 0.0599(17) Uiso 1.000000 R
C00W C 0.5810(4) 0.7549(4) 0.4388(3) 0.0521(15) Uani 1.000000 .
C00X C 0.6879(4) 0.2406(4) 0.4228(3) 0.0507(15) Uani 1.000000 .
C00Y C 0.7947(4) 0.2357(4) 0.6077(3) 0.0496(14) Uani 1.000000 .
C00Z C 0.6059(4) 0.5446(4) 0.3950(3) 0.0465(14) Uani 1.000000 .
C010 C 0.4814(4) 0.2199(4) 0.3325(3) 0.0528(15) Uani 1.000000 .
H010 H 0.4803(4) 0.2854(4) 0.3200(3) 0.0634(18) Uiso 1.000000 R
C011 C 0.8609(4) -0.2566(4) 0.5881(3) 0.0502(15) Uani 1.000000 .
C012 C 0.9949(4) 0.4646(4) 0.6449(3) 0.0494(14) Uani 1.000000 .
H012 H 0.9846(4) 0.5307(4) 0.6356(3) 0.0593(17) Uiso 1.000000 R
C013 C 0.3731(4) -0.0249(5) 0.2920(2) 0.0531(16) Uani 1.000000 .
C014 C 0.7435(5) 0.3052(4) 0.4558(3) 0.0577(17) Uani 1.000000 .
C015 C 0.4608(4) 0.4936(4) 0.4307(3) 0.0544(16) Uani 1.000000 .
H015 H 0.4035(4) 0.5094(4) 0.4444(3) 0.0652(19) Uiso 1.000000 R
C016 C 0.6312(4) 0.4452(4) 0.3928(3) 0.0481(14) Uani 1.000000 .
H016 H 0.6896(4) 0.4289(4) 0.3814(3) 0.0577(17) Uiso 1.000000 R
C017 C 0.4238(4) 0.1511(4) 0.3057(3) 0.0535(15) Uani 1.000000 .
H017 H 0.3827(4) 0.1713(4) 0.2771(3) 0.0642(18) Uiso 1.000000 R
C018 C 0.4842(4) 0.0268(4) 0.3691(3) 0.0520(15) Uani 1.000000 .
H018 H 0.4843(4) -0.0381(4) 0.3825(3) 0.0624(18) Uiso 1.000000 R
C019 C 0.9503(5) -0.3420(4) 0.5181(3) 0.0555(16) Uani 1.000000 .
H019 H 1.0031(5) -0.3467(4) 0.4967(3) 0.0667(19) Uiso 1.000000 R
C01A C 0.7349(4) 0.1698(4) 0.5763(3) 0.0560(16) Uani 1.000000 .
C01B C 0.7511(4) 0.3228(5) 0.6262(3) 0.0596(17) Uani 1.000000 .
C01C C 0.2947(4) -0.0029(5) 0.2613(3) 0.0626(18) Uani 1.000000 .
H01C H 0.2748(4) 0.0623(5) 0.2585(3) 0.075(2) Uiso 1.000000 R
N6 N 1.2347(5) 0.6685(5) 0.7560(4) 0.092(2) Uani 1.000000 .
C01E C 1.1370(5) 0.6098(5) 0.6789(3) 0.0685(19) Uani 1.000000 .
H01E H 1.1093(5) 0.6227(5) 0.6432(3) 0.082(2) Uiso 1.000000 R
C01F C 0.5698(5) 0.8326(4) 0.4776(3) 0.0658(19) Uani 1.000000 .
H01F H 0.5124(5) 0.8479(4) 0.4912(3) 0.079(2) Uiso 1.000000 R
C01G C 0.7920(5) -0.3240(5) 0.5790(3) 0.0656(19) Uani 1.000000 .
H01G H 0.7379(5) -0.3176(5) 0.5989(3) 0.079(2) Uiso 1.000000 R
C01H C 0.7409(5) 0.7855(5) 0.4384(3) 0.0672(19) Uani 1.000000 .
H01H H 0.7986(5) 0.7696(5) 0.4254(3) 0.081(2) Uiso 1.000000 R
N7 N 0.2716(6) -0.1744(6) 0.2371(3) 0.096(2) Uani 1.000000 .
C01J C 0.8819(6) -0.4104(5) 0.5102(3) 0.073(2) Uani 1.000000 .
H01J H 0.8891(6) -0.4627(5) 0.4845(3) 0.087(3) Uiso 1.000000 R
C01K C 0.8026(6) -0.4008(5) 0.5405(4) 0.078(2) Uani 1.000000 .
H01K H 0.7560(6) -0.4465(5) 0.5350(4) 0.093(3) Uiso 1.000000 R
C01L C 1.1909(6) 0.6789(5) 0.7062(4) 0.083(2) Uani 1.000000 .
H01L H 1.1972(6) 0.7395(5) 0.6876(4) 0.099(3) Uiso 1.000000 R
C01M C 0.3991(6) -0.1245(5) 0.2922(3) 0.072(2) Uani 1.000000 .
H01M H 0.4529(6) -0.1438(5) 0.3105(3) 0.087(2) Uiso 1.000000 R
C01N C 1.1679(5) 0.5074(5) 0.7610(3) 0.076(2) Uani 1.000000 .
H01N H 1.1613(5) 0.4495(5) 0.7822(3) 0.091(3) Uiso 1.000000 R
C01O C 0.6462(7) 0.8878(5) 0.4963(3) 0.081(2) Uani 1.000000 .
H01O H 0.6398(7) 0.9402(5) 0.5221(3) 0.097(3) Uiso 1.000000 R
C01P C 0.7295(6) 0.8629(5) 0.4758(4) 0.080(2) Uani 1.000000 .
H01P H 0.7800(6) 0.8995(5) 0.4876(4) 0.097(3) Uiso 1.000000 R
C01Q C 0.2449(6) -0.0784(6) 0.2344(3) 0.082(2) Uani 1.000000 .
H01Q H 0.1919(6) -0.0624(6) 0.2140(3) 0.099(3) Uiso 1.000000 R
C01S C 0.3455(7) -0.1928(6) 0.2654(4) 0.087(2) Uani 1.000000 .
H01S H 0.3638(7) -0.2586(6) 0.2678(4) 0.104(3) Uiso 1.000000 R
C01U C 1.2202(9) 0.5842(6) 0.7823(5) 0.128(4) Uani 1.000000 .
H01U H 1.2476(9) 0.5754(6) 0.8184(5) 0.153(5) Uiso 1.000000 R


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 C006 1.748(5) . ?
S001 C00G 1.770(6) . ?
S002 C009 1.755(5) . ?
S002 C011 1.768(6) . ?
S003 C00E 1.742(6) . ?
S003 C00W 1.773(6) . ?
S004 C00M 1.762(6) . ?
S004 C00Z 1.763(6) . ?
N005 C00P 1.159(8) . ?
C006 C009 1.402(8) . ?
C006 C00H 1.410(8) . ?
C007 C00A 1.390(7) . ?
C007 C00K 1.383(8) . ?
C008 C00B 1.399(8) . ?
C008 C00H 1.370(8) . ?
C009 C00T 1.381(7) . ?
C00A C00L 1.472(7) . ?
C00A C00V 1.403(7) . ?
C00B C00L 1.461(7) . ?
C00B C00T 1.409(7) . ?
C00C C00K 1.416(8) . ?
C00C C00N 1.485(8) . ?
C00C C012 1.367(8) . ?
C00D C00S 1.405(9) . ?
C00D C00U 1.488(7) . ?
C00D C016 1.366(8) . ?
C00E C00Z 1.412(8) . ?
C00E C015 1.386(8) . ?
N00F C01A 1.149(7) . ?
C00G C011 1.379(8) . ?
C00G C019 1.387(8) . ?
C00I C00Q 1.410(7) . ?
C00I C00U 1.461(7) . ?
C00I C010 1.377(8) . ?
N00J C014 1.142(8) . ?
C00L C00Y 1.369(8) . ?
C00M C00W 1.365(8) . ?
C00M C01H 1.398(8) . ?
C00N C01E 1.416(8) . ?
C00N C01N 1.383(9) . ?
N00O C01B 1.152(8) . ?
C00P C00X 1.428(8) . ?
C00Q C018 1.348(8) . ?
C00R C013 1.481(8) . ?
C00R C017 1.401(8) . ?
C00R C018 1.389(8) . ?
C00S C015 1.376(8) . ?
C00U C00X 1.391(8) . ?
C00V C012 1.378(8) . ?
C00W C01F 1.392(9) . ?
C00X C014 1.411(8) . ?
C00Y C01A 1.439(8) . ?
C00Y C01B 1.410(8) . ?
C00Z C016 1.394(7) . ?
C010 C017 1.397(8) . ?
C011 C01G 1.377(8) . ?
C013 C01C 1.377(9) . ?
C013 C01M 1.399(9) . ?
C019 C01J 1.377(9) . ?
C01C C01Q 1.396(9) . ?
N6 C01L 1.316(11) . ?
N6 C01U 1.309(11) . ?
C01E C01L 1.373(10) . ?
C01F C01O 1.412(11) . ?
C01G C01K 1.377(10) . ?
C01H C01P 1.368(11) . ?
N7 C01Q 1.356(11) . ?
N7 C01S 1.285(11) . ?
C01J C01K 1.377(11) . ?
C01M C01S 1.356(11) . ?
C01N C01U 1.377(11) . ?
C01O C01P 1.364(12) . ?

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
C00G S001 C006 102.3(3) . . ?
C011 S002 C009 103.1(3) . . ?
C00W S003 C00E 101.5(3) . . ?
C00Z S004 C00M 101.0(3) . . ?
C009 C006 S001 122.7(4) . . ?
C00H C006 S001 118.6(4) . . ?
C00H C006 C009 118.6(5) . . ?
C00K C007 C00A 121.9(5) . . ?
C00H C008 C00B 120.7(5) . . ?
C006 C009 S002 122.0(4) . . ?
C00T C009 S002 118.2(4) . . ?
C00T C009 C006 119.7(5) . . ?
C00L C00A C007 120.8(5) . . ?
C00V C00A C007 117.2(5) . . ?
C00V C00A C00L 122.1(5) . . ?
C00L C00B C008 121.4(5) . . ?
C00T C00B C008 118.0(5) . . ?
C00T C00B C00L 120.6(5) . . ?
C00N C00C C00K 120.0(5) . . ?
C012 C00C C00K 118.2(5) . . ?
C012 C00C C00N 121.8(5) . . ?
C00U C00D C00S 120.2(5) . . ?
C016 C00D C00S 119.6(5) . . ?
C016 C00D C00U 120.2(5) . . ?
C00Z C00E S003 120.8(4) . . ?
C015 C00E S003 120.7(4) . . ?
C015 C00E C00Z 118.4(5) . . ?
C011 C00G S001 122.7(4) . . ?
C019 C00G S001 117.0(5) . . ?
C019 C00G C011 120.2(5) . . ?
C008 C00H C006 121.2(5) . . ?
C00U C00I C00Q 121.7(5) . . ?
C010 C00I C00Q 117.7(5) . . ?
C010 C00I C00U 120.6(5) . . ?
C00C C00K C007 119.9(5) . . ?
C00B C00L C00A 119.2(5) . . ?
C00Y C00L C00A 121.4(5) . . ?
C00Y C00L C00B 119.5(5) . . ?
C00W C00M S004 121.7(5) . . ?
C01H C00M S004 118.3(5) . . ?
C01H C00M C00W 119.9(6) . . ?
C01E C00N C00C 119.7(6) . . ?
C01N C00N C00C 123.3(5) . . ?
C01N C00N C01E 116.9(6) . . ?
C00X C00P N005 175.1(8) . . ?
C018 C00Q C00I 120.8(5) . . ?
C017 C00R C013 121.1(5) . . ?
C018 C00R C013 121.0(5) . . ?
C018 C00R C017 117.9(5) . . ?
C015 C00S C00D 119.1(6) . . ?
C00B C00T C009 121.7(5) . . ?
C00I C00U C00D 119.6(5) . . ?
C00X C00U C00D 118.6(5) . . ?
C00X C00U C00I 121.7(5) . . ?
C012 C00V C00A 121.0(5) . . ?
C00M C00W S003 122.5(5) . . ?
C01F C00W S003 117.2(5) . . ?
C01F C00W C00M 120.3(6) . . ?
C00U C00X C00P 122.6(5) . . ?
C014 C00X C00P 114.4(5) . . ?
C014 C00X C00U 123.0(5) . . ?
C01A C00Y C00L 122.4(5) . . ?
C01B C00Y C00L 124.5(5) . . ?
C01B C00Y C01A 113.0(5) . . ?
C00E C00Z S004 122.1(4) . . ?
C016 C00Z S004 118.7(4) . . ?
C016 C00Z C00E 119.1(5) . . ?
C017 C010 C00I 121.6(5) . . ?
C00G C011 S002 122.1(4) . . ?
C01G C011 S002 118.5(5) . . ?
C01G C011 C00G 119.4(6) . . ?
C00V C012 C00C 121.8(5) . . ?
C01C C013 C00R 122.8(6) . . ?
C01M C013 C00R 121.3(6) . . ?
C01M C013 C01C 115.8(6) . . ?
C00X C014 N00J 176.6(7) . . ?
C00S C015 C00E 122.2(6) . . ?
C00Z C016 C00D 121.6(5) . . ?
C010 C017 C00R 119.6(6) . . ?
C00R C018 C00Q 122.1(5) . . ?
C01J C019 C00G 120.0(6) . . ?
C00Y C01A N00F 175.6(6) . . ?
C00Y C01B N00O 176.2(7) . . ?
C01Q C01C C013 120.1(7) . . ?
C01U N6 C01L 114.6(7) . . ?
C01L C01E C00N 116.9(7) . . ?
C01O C01F C00W 119.6(7) . . ?
C01K C01G C011 120.5(7) . . ?
C01P C01H C00M 119.6(7) . . ?
C01S N7 C01Q 116.8(7) . . ?
C01K C01J C019 119.6(6) . . ?
C01J C01K C01G 120.3(7) . . ?
C01E C01L N6 126.9(7) . . ?
C01S C01M C013 119.7(8) . . ?
C01U C01N C00N 118.9(7) . . ?
C01P C01O C01F 118.6(7) . . ?
C01O C01P C01H 121.9(7) . . ?
N7 C01Q C01C 121.9(8) . . ?
C01M C01S N7 125.6(8) . . ?
C01N C01U N6 125.7(9) . . ?

####################################################################### 
# 
# 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_m-TPy_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2451455'
loop_
_audit_author_name
_audit_author_address
'Debika Barman'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_formula_moiety         'C27 H15 N3 S2'
_chemical_formula_sum            'C27 H15 N3 S2'
_chemical_formula_weight         445.57
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.8065(11)
_cell_length_b                   10.2267(10)
_cell_length_c                   19.839(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.963(3)
_cell_angle_gamma                90
_cell_volume                     2192.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.3499
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_F_000             921.2918
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66376
_diffrn_reflns_theta_full        29.6446
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.9858
_diffrn_measured_fraction_theta_max 0.9858
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -12
_reflns_number_gt                4738
_reflns_number_total             6107
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.6026
_refine_diff_density_min         -0.4780
_refine_diff_density_rms         0.0653
_refine_ls_d_res_high            0.7185
_refine_ls_d_res_low             9.9180
_refine_ls_goodness_of_fit_ref   1.1354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.1354
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+1.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1766
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S001 S 0.26856(7) 0.49425(7) 0.73931(3) 0.0572(2) Uani 1.000000 .
S002 S 0.36592(7) 0.74451(6) 0.65210(3) 0.0576(2) Uani 1.000000 .
C003 C 0.1326(2) 0.1327(2) 0.27853(10) 0.0407(4) Uani 1.000000 .
C004 C 0.1941(2) 0.1798(2) 0.39787(10) 0.0398(4) Uani 1.000000 .
H004 H 0.2635(2) 0.1274(2) 0.39237(10) 0.0477(5) Uiso 1.000000 R
C005 C 0.1094(2) 0.1950(2) 0.34474(10) 0.0394(4) Uani 1.000000 .
C006 C 0.2894(2) 0.3611(2) 0.62195(10) 0.0426(5) Uani 1.000000 .
H006 H 0.2698(2) 0.2878(2) 0.64736(10) 0.0511(5) Uiso 1.000000 R
C007 C 0.2653(2) 0.2282(2) 0.51617(10) 0.0430(5) Uani 1.000000 .
C008 C 0.3090(2) 0.4810(2) 0.65365(10) 0.0402(4) Uani 1.000000 .
C009 C 0.1754(2) 0.2427(2) 0.45936(10) 0.0422(5) Uani 1.000000 .
N00A N 0.1718(2) 0.0153(3) 0.15278(11) 0.0679(7) Uani 1.000000 .
C00B C 0.2989(2) 0.3509(2) 0.55223(10) 0.0408(4) Uani 1.000000 .
C00C C 0.3474(2) 0.5887(2) 0.61668(11) 0.0414(4) Uani 1.000000 .
C00D C 0.3107(2) 0.1102(2) 0.53437(11) 0.0500(5) Uani 1.000000 .
C00E C 0.3333(2) 0.4602(2) 0.51516(11) 0.0475(5) Uani 1.000000 .
H00E H 0.3372(2) 0.4550(2) 0.46844(11) 0.0570(6) Uiso 1.000000 R
C00F C 0.3798(2) 0.6048(2) 0.77136(12) 0.0488(5) Uani 1.000000 .
C00G C 0.0939(3) 0.1917(3) 0.21865(12) 0.0560(6) Uani 1.000000 .
H00G H 0.0535(3) 0.2720(3) 0.21926(12) 0.0671(7) Uiso 1.000000 R
C00H C 0.3617(2) 0.5761(2) 0.54746(11) 0.0485(5) Uani 1.000000 .
H00H H 0.3906(2) 0.6467(2) 0.52268(11) 0.0582(6) Uiso 1.000000 R
C00I C 0.4202(2) 0.7109(2) 0.73459(13) 0.0496(5) Uani 1.000000 .
C00J C 0.1928(2) 0.0145(2) 0.27334(12) 0.0511(5) Uani 1.000000 .
H00J H 0.2226(2) -0.0279(2) 0.31175(12) 0.0614(6) Uiso 1.000000 R
C00K C 0.0723(2) 0.3223(3) 0.46707(12) 0.0536(6) Uani 1.000000 .
H00K H 0.0609(2) 0.3669(3) 0.50732(12) 0.0644(7) Uiso 1.000000 R
C00L C 0.0053(2) 0.2717(3) 0.35424(13) 0.0537(6) Uani 1.000000 .
H00L H -0.0528(2) 0.2809(3) 0.31944(13) 0.0644(7) Uiso 1.000000 R
N00M N 0.4830(3) 0.0698(3) 0.62329(16) 0.0940(11) Uani 1.000000 .
C00N C 0.4060(3) 0.0917(3) 0.58497(14) 0.0625(7) Uani 1.000000 .
C00O C 0.4220(3) 0.5866(3) 0.83763(13) 0.0617(7) Uani 1.000000 .
H00O H 0.3972(3) 0.5136(3) 0.86195(13) 0.0740(8) Uiso 1.000000 R
N00P N 0.2336(4) -0.1114(3) 0.48724(16) 0.0949(11) Uani 1.000000 .
C00Q C -0.0130(2) 0.3349(3) 0.41513(14) 0.0616(7) Uani 1.000000 .
H00Q H -0.0832(2) 0.3860(3) 0.42090(14) 0.0739(8) Uiso 1.000000 R
C00R C 0.1165(3) 0.1295(3) 0.15820(13) 0.0674(8) Uani 1.000000 .
H00R H 0.0909(3) 0.1712(3) 0.11869(13) 0.0809(9) Uiso 1.000000 R
C00S C 0.5010(3) 0.6778(4) 0.86692(16) 0.0767(10) Uani 1.000000 .
H00S H 0.5281(3) 0.6667(4) 0.91130(16) 0.0920(12) Uiso 1.000000 R
C00T C 0.2663(3) -0.0118(3) 0.50644(14) 0.0625(7) Uani 1.000000 .
C00U C 0.5020(3) 0.8015(3) 0.76467(17) 0.0670(8) Uani 1.000000 .
H00U H 0.5304(3) 0.8724(3) 0.74000(17) 0.0804(9) Uiso 1.000000 R
C00V C 0.2083(3) -0.0402(3) 0.21039(14) 0.0657(7) Uani 1.000000 .
H00V H 0.2469(3) -0.1213(3) 0.20814(14) 0.0788(9) Uiso 1.000000 R
C00W C 0.5397(3) 0.7850(4) 0.83073(19) 0.0777(10) Uani 1.000000 .
H00W H 0.5917(3) 0.8464(4) 0.85107(19) 0.0932(12) Uiso 1.000000 R


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 C008 1.767(2) . ?
S001 C00F 1.762(3) . ?
S002 C00C 1.752(2) . ?
S002 C00I 1.763(3) . ?
C003 C005 1.485(3) . ?
C003 C00G 1.391(3) . ?
C003 C00J 1.377(3) . ?
C004 C005 1.392(3) . ?
C004 C009 1.397(3) . ?
C005 C00L 1.388(3) . ?
C006 C008 1.392(3) . ?
C006 C00B 1.393(3) . ?
C007 C009 1.483(3) . ?
C007 C00B 1.487(3) . ?
C007 C00D 1.349(3) . ?
C008 C00C 1.390(3) . ?
C009 C00K 1.390(3) . ?
N00A C00R 1.318(4) . ?
N00A C00V 1.330(4) . ?
C00B C00E 1.392(3) . ?
C00C C00H 1.390(3) . ?
C00D C00N 1.438(3) . ?
C00D C00T 1.444(3) . ?
C00E C00H 1.380(3) . ?
C00F C00I 1.382(4) . ?
C00F C00O 1.397(3) . ?
C00G C00R 1.383(4) . ?
C00I C00U 1.406(3) . ?
C00J C00V 1.381(3) . ?
C00K C00Q 1.377(4) . ?
C00L C00Q 1.387(4) . ?
N00M C00N 1.140(4) . ?
C00O C00S 1.386(4) . ?
N00P C00T 1.141(4) . ?
C00S C00W 1.379(5) . ?
C00U C00W 1.377(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
C00F S001 C008 102.59(11) . . ?
C00I S002 C00C 103.25(11) . . ?
C00G C003 C005 121.1(2) . . ?
C00J C003 C005 122.0(2) . . ?
C00J C003 C00G 116.9(2) . . ?
C009 C004 C005 120.5(2) . . ?
C004 C005 C003 120.23(19) . . ?
C00L C005 C003 120.79(19) . . ?
C00L C005 C004 119.0(2) . . ?
C00B C006 C008 120.07(19) . . ?
C00B C007 C009 115.65(19) . . ?
C00D C007 C009 121.56(19) . . ?
C00D C007 C00B 122.78(19) . . ?
C006 C008 S001 117.62(16) . . ?
C00C C008 S001 121.81(16) . . ?
C00C C008 C006 120.25(19) . . ?
C007 C009 C004 121.0(2) . . ?
C00K C009 C004 119.6(2) . . ?
C00K C009 C007 119.40(19) . . ?
C00V N00A C00R 115.9(2) . . ?
C007 C00B C006 121.27(19) . . ?
C00E C00B C006 119.33(19) . . ?
C00E C00B C007 119.28(19) . . ?
C008 C00C S002 122.84(16) . . ?
C00H C00C S002 117.77(17) . . ?
C00H C00C C008 119.2(2) . . ?
C00N C00D C007 123.8(2) . . ?
C00T C00D C007 123.6(2) . . ?
C00T C00D C00N 112.6(2) . . ?
C00H C00E C00B 120.2(2) . . ?
C00I C00F S001 122.23(18) . . ?
C00O C00F S001 117.6(2) . . ?
C00O C00F C00I 120.1(2) . . ?
C00R C00G C003 119.1(2) . . ?
C00E C00H C00C 120.7(2) . . ?
C00F C00I S002 122.65(18) . . ?
C00U C00I S002 117.6(2) . . ?
C00U C00I C00F 119.7(3) . . ?
C00V C00J C003 119.2(2) . . ?
C00Q C00K C009 120.0(2) . . ?
C00Q C00L C005 120.7(2) . . ?
N00M C00N C00D 175.8(3) . . ?
C00S C00O C00F 119.6(3) . . ?
C00L C00Q C00K 120.3(2) . . ?
C00G C00R N00A 124.4(3) . . ?
C00W C00S C00O 120.5(3) . . ?
N00P C00T C00D 176.5(3) . . ?
C00W C00U C00I 119.8(3) . . ?
C00J C00V N00A 124.4(3) . . ?
C00U C00W C00S 120.4(3) . . ?

