# Supplementary Information (SI) for ChemComm.
# 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_SPFM9
_database_code_depnum_ccdc_archive 'CCDC 2531219'
loop_
_audit_author_name
_audit_author_address
'Frenki Mahato'
;Visva Bharati University 
India
;
_audit_update_record             
;
2026-02-15 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 N4 O S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         358.47

_chemical_melting_point          ?

_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                   8.3706(4)
_cell_length_b                   20.1042(9)
_cell_length_c                   10.0708(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.0050(10)
_cell_angle_gamma                90
_cell_volume                     1690.62(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9258
_cell_measurement_theta_min      2.2663
_cell_measurement_theta_max      27.1984
_cell_measurement_temperature    297.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752

_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
;

_diffrn_ambient_temperature      297.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            68137
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3861
_reflns_number_gt                2854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1692
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+1.6203P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.011(3)

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'
O O 0.0106 0.0060 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.26668(13) 0.81800(4) 0.49804(10) 0.0662(3) Uani d . . . 1 . .
S S2 0.30241(12) 0.30896(4) 0.50669(10) 0.0673(3) Uani d . . . 1 . .
O O1 0.7775(3) 0.43141(10) 1.0374(2) 0.0559(6) Uani d . . . 1 . .
N N1 0.1670(3) 0.67326(12) 0.4156(2) 0.0420(6) Uani d . . . 1 . .
N N2 0.0697(3) 0.47151(13) 0.3368(2) 0.0451(6) Uani d . . . 1 . .
N N3 0.2038(3) 0.56051(11) 0.4582(2) 0.0358(5) Uani d . . . 1 . .
N N4 0.2614(3) 0.45843(12) 0.5240(2) 0.0381(5) Uani d . . . 1 . .
C C1 0.1539(4) 0.72514(16) 0.3133(3) 0.0535(8) Uani d . . . 1 . .
H H1A 0.050350 0.746761 0.313461 0.064000 Uiso calc U . R 1 . .
H H1B 0.163565 0.705573 0.226165 0.064000 Uiso calc U . R 1 . .
C C2 0.2859(4) 0.77552(16) 0.3423(3) 0.0582(9) Uani d . . . 1 . .
H H2A 0.283281 0.807938 0.270803 0.070000 Uiso calc U . R 1 . .
H H2B 0.388669 0.753094 0.344971 0.070000 Uiso calc U . R 1 . .
C C3 0.2610(4) 0.74547(16) 0.6022(3) 0.0529(8) Uani d . . . 1 . .
H H3A 0.364795 0.723814 0.606594 0.063000 Uiso calc U . R 1 . .
H H3B 0.239259 0.758901 0.691680 0.063000 Uiso calc U . R 1 . .
C C4 0.1343(4) 0.69683(15) 0.5501(3) 0.0461(7) Uani d . . . 1 . .
H H4A 0.131968 0.659155 0.610075 0.055000 Uiso calc U . R 1 . .
H H4B 0.030157 0.718177 0.546749 0.055000 Uiso calc U . R 1 . .
C C5 0.1296(3) 0.60959(14) 0.3810(2) 0.0367(6) Uani d . . . 1 . .
C C6 0.0312(3) 0.58688(16) 0.2751(3) 0.0445(7) Uani d . . . 1 . .
H H6 -0.017508 0.617007 0.214998 0.053000 Uiso calc U . R 1 . .
C C7 0.0048(3) 0.51940(16) 0.2580(3) 0.0468(7) Uani d . . . 1 . .
H H7 -0.063543 0.506252 0.186011 0.056000 Uiso calc U . R 1 . .
C C8 0.1708(3) 0.49439(14) 0.4342(3) 0.0371(6) Uani d . . . 1 . .
C C9 0.3541(3) 0.50181(13) 0.6038(3) 0.0353(6) Uani d . . . 1 . .
C C10 0.3207(3) 0.56485(14) 0.5626(3) 0.0378(6) Uani d . . . 1 . .
H H10 0.367303 0.603620 0.597602 0.045000 Uiso calc U . R 1 . .
C C11 0.4644(3) 0.48041(13) 0.7153(2) 0.0347(6) Uani d . . . 1 . .
C C12 0.4783(4) 0.41462(14) 0.7555(3) 0.0439(7) Uani d . . . 1 . .
H H12 0.417467 0.382213 0.709605 0.053000 Uiso calc U . R 1 . .
C C13 0.5812(4) 0.39631(14) 0.8630(3) 0.0446(7) Uani d . . . 1 . .
H H13 0.589006 0.351925 0.888630 0.053000 Uiso calc U . R 1 . .
C C14 0.6716(3) 0.44373(14) 0.9317(3) 0.0400(6) Uani d . . . 1 . .
C C15 0.6593(4) 0.50993(14) 0.8929(3) 0.0456(7) Uani d . . . 1 . .
H H15 0.720221 0.542161 0.939307 0.055000 Uiso calc U . R 1 . .
C C16 0.5572(3) 0.52787(14) 0.7862(3) 0.0432(7) Uani d . . . 1 . .
H H16 0.549748 0.572305 0.760890 0.052000 Uiso calc U . R 1 . .
C C17 0.7942(5) 0.36500(17) 1.0843(3) 0.0649(10) Uani d . . . 1 . .
H H17A 0.872877 0.363516 1.158241 0.097000 Uiso calc U . R 1 . .
H H17B 0.827620 0.337029 1.014094 0.097000 Uiso calc U . R 1 . .
H H17C 0.693263 0.349546 1.112110 0.097000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C3 . 1.799(3) ?
S1 C2 . 1.803(4) ?
O1 C14 . 1.360(3) ?
O1 C17 . 1.420(4) ?
N1 C5 . 1.357(3) ?
N1 C1 . 1.465(4) ?
N1 C4 . 1.479(4) ?
N2 C8 . 1.331(3) ?
N2 C7 . 1.339(4) ?
N3 C8 . 1.376(3) ?
N3 C5 . 1.377(3) ?
N3 C10 . 1.388(3) ?
N4 C8 . 1.349(4) ?
N4 C9 . 1.387(3) ?
C1 C2 . 1.512(5) ?
C3 C4 . 1.510(4) ?
C5 C6 . 1.379(4) ?
C6 C7 . 1.383(4) ?
C9 C10 . 1.357(4) ?
C9 C11 . 1.467(4) ?
C11 C12 . 1.386(4) ?
C11 C16 . 1.395(4) ?
C12 C13 . 1.385(4) ?
C13 C14 . 1.374(4) ?
C14 C15 . 1.389(4) ?
C15 C16 . 1.374(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 S1 C2 . . 97.53(15) ?
C14 O1 C17 . . 118.4(2) ?
C5 N1 C1 . . 119.1(2) ?
C5 N1 C4 . . 118.9(2) ?
C1 N1 C4 . . 114.0(2) ?
C8 N2 C7 . . 113.5(3) ?
C8 N3 C5 . . 121.1(2) ?
C8 N3 C10 . . 108.4(2) ?
C5 N3 C10 . . 130.5(2) ?
C8 N4 C9 . . 108.5(2) ?
N1 C1 C2 . . 108.9(2) ?
C1 C2 S1 . . 112.1(3) ?
C4 C3 S1 . . 111.6(2) ?
N1 C4 C3 . . 110.8(3) ?
N1 C5 N3 . . 116.4(2) ?
N1 C5 C6 . . 128.7(3) ?
N3 C5 C6 . . 114.9(3) ?
C5 C6 C7 . . 120.2(3) ?
N2 C7 C6 . . 125.2(3) ?
N2 C8 N4 . . 127.4(3) ?
N2 C8 N3 . . 125.0(3) ?
N4 C8 N3 . . 107.6(2) ?
C10 C9 N4 . . 108.3(2) ?
C10 C9 C11 . . 127.8(2) ?
N4 C9 C11 . . 123.8(2) ?
C9 C10 N3 . . 107.0(2) ?
C12 C11 C16 . . 118.1(2) ?
C12 C11 C9 . . 122.6(2) ?
C16 C11 C9 . . 119.3(2) ?
C13 C12 C11 . . 121.1(3) ?
C14 C13 C12 . . 120.0(3) ?
O1 C14 C13 . . 125.0(3) ?
O1 C14 C15 . . 115.2(2) ?
C13 C14 C15 . . 119.7(3) ?
C16 C15 C14 . . 120.1(3) ?
C15 C16 C11 . . 121.0(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . -144.8(3) ?
C4 N1 C1 C2 . . . . 66.6(3) ?
N1 C1 C2 S1 . . . . -63.6(3) ?
C3 S1 C2 C1 . . . . 54.9(3) ?
C2 S1 C3 C4 . . . . -53.0(3) ?
C5 N1 C4 C3 . . . . 145.2(3) ?
C1 N1 C4 C3 . . . . -66.1(3) ?
S1 C3 C4 N1 . . . . 61.1(3) ?
C1 N1 C5 N3 . . . . 153.4(3) ?
C4 N1 C5 N3 . . . . -59.6(3) ?
C1 N1 C5 C6 . . . . -23.9(4) ?
C4 N1 C5 C6 . . . . 123.2(3) ?
C8 N3 C5 N1 . . . . 178.0(2) ?
C10 N3 C5 N1 . . . . -4.8(4) ?
C8 N3 C5 C6 . . . . -4.3(4) ?
C10 N3 C5 C6 . . . . 172.9(3) ?
N1 C5 C6 C7 . . . . -178.5(3) ?
N3 C5 C6 C7 . . . . 4.2(4) ?
C8 N2 C7 C6 . . . . -2.5(4) ?
C5 C6 C7 N2 . . . . -0.9(5) ?
C7 N2 C8 N4 . . . . -175.7(3) ?
C7 N2 C8 N3 . . . . 2.5(4) ?
C9 N4 C8 N2 . . . . 177.5(3) ?
C9 N4 C8 N3 . . . . -1.0(3) ?
C5 N3 C8 N2 . . . . 1.0(4) ?
C10 N3 C8 N2 . . . . -176.7(3) ?
C5 N3 C8 N4 . . . . 179.5(2) ?
C10 N3 C8 N4 . . . . 1.7(3) ?
C8 N4 C9 C10 . . . . -0.2(3) ?
C8 N4 C9 C11 . . . . 178.2(2) ?
N4 C9 C10 N3 . . . . 1.3(3) ?
C11 C9 C10 N3 . . . . -177.1(2) ?
C8 N3 C10 C9 . . . . -1.9(3) ?
C5 N3 C10 C9 . . . . -179.3(3) ?
C10 C9 C11 C12 . . . . 174.1(3) ?
N4 C9 C11 C12 . . . . -4.0(4) ?
C10 C9 C11 C16 . . . . -4.5(4) ?
N4 C9 C11 C16 . . . . 177.4(3) ?
C16 C11 C12 C13 . . . . 0.0(4) ?
C9 C11 C12 C13 . . . . -178.6(3) ?
C11 C12 C13 C14 . . . . 0.0(5) ?
C17 O1 C14 C13 . . . . -1.9(5) ?
C17 O1 C14 C15 . . . . 178.8(3) ?
C12 C13 C14 O1 . . . . -179.2(3) ?
C12 C13 C14 C15 . . . . 0.0(5) ?
O1 C14 C15 C16 . . . . 179.3(3) ?
C13 C14 C15 C16 . . . . -0.1(5) ?
C14 C15 C16 C11 . . . . 0.1(5) ?
C12 C11 C16 C15 . . . . 0.0(4) ?
C9 C11 C16 C15 . . . . 178.6(3) ?



