# Supplementary Information (SI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2542826'
loop_
_audit_author_name
_audit_author_address
'Seohyeon Yun'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2026-04-01 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Ag N2 S, B F4'
_chemical_formula_sum            'C16 H12 Ag B F4 N2 S'
_chemical_formula_weight         459.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   7.101(16)
_cell_length_b                   15.74(4)
_cell_length_c                   14.51(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1622(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4856
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.08

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.6995
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            28548
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2117
_reflns_number_gt                1710
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0545P)²+4.0946P] 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         2117
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Ag1 Ag 1.07822(6) 0.750000 0.16517(3) 0.03889(17) Uani 1 2 d S T P . .
N1 N 0.8868(5) 0.6340(2) 0.1672(2) 0.0347(7) Uani 1 1 d . . . . .
S1 S 0.41685(15) 0.750000 0.13425(7) 0.0196(2) Uani 1 2 d S T P . .
C1 C 0.7617(5) 0.5908(2) 0.1552(2) 0.0273(7) Uani 1 1 d . . . . .
C2 C 0.5963(5) 0.5411(2) 0.1387(2) 0.0238(6) Uani 1 1 d . . . . .
C3 C 0.5861(6) 0.4574(2) 0.1691(2) 0.0307(8) Uani 1 1 d . . . . .
H3 H 0.690320 0.431761 0.199281 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4222(6) 0.4124(2) 0.1548(2) 0.0335(8) Uani 1 1 d . . . . .
H4 H 0.413163 0.355181 0.175268 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2720(5) 0.4498(2) 0.1111(2) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.158561 0.418695 0.102716 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2847(5) 0.5322(2) 0.0793(2) 0.0282(7) Uani 1 1 d . . . . .
H6 H 0.180453 0.556972 0.048327 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4470(4) 0.57902(19) 0.0918(2) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.4646(5) 0.6655(2) 0.0519(2) 0.0254(7) Uani 1 1 d . . . . .
H8A H 0.376056 0.670841 -0.000438 0.030 Uiso 1 1 calc R U . . .
H8B H 0.593823 0.672758 0.027514 0.030 Uiso 1 1 calc R U . . .
B1 B 1.0025(9) 0.750000 -0.0897(4) 0.0307(11) Uani 1 2 d S T P . .
F1 F 0.8867(12) 0.750000 -0.0194(5) 0.142(3) Uani 1 2 d S T P . .
F2 F 0.8836(11) 0.750000 -0.1599(5) 0.127(3) Uani 1 2 d S T P . .
F3 F 1.1060(4) 0.67850(19) -0.0874(3) 0.0863(12) 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
Ag1 N1 2.276(5) 7_575 ?
Ag1 N1 2.276(5) . ?
Ag1 S1 2.446(5) 1_655 ?
N1 C1 1.132(5) . ?
S1 C8 1.820(4) . ?
S1 C8 1.820(4) 7_575 ?
C1 C2 1.432(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.394(5) . ?
C3 C4 1.378(6) . ?
C4 C5 1.374(6) . ?
C5 C6 1.380(6) . ?
C6 C7 1.380(5) . ?
C7 C8 1.484(5) . ?
B1 F1 1.311(9) . ?
B1 F2 1.323(8) . ?
B1 F3 1.345(5) . ?
B1 F3 1.345(5) 7_575 ?

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
N1 Ag1 N1 106.6(2) 7_575 . ?
N1 Ag1 S1 126.12(12) 7_575 1_655 ?
N1 Ag1 S1 126.12(12) . 1_655 ?
C1 N1 Ag1 161.6(3) . . ?
C8 S1 C8 93.9(3) . 7_575 ?
C8 S1 Ag1 107.68(12) . 1_455 ?
C8 S1 Ag1 107.68(12) 7_575 1_455 ?
N1 C1 C2 176.2(4) . . ?
C3 C2 C7 121.4(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 118.1(3) . . ?
C4 C3 C2 118.9(4) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C6 C7 120.9(4) . . ?
C6 C7 C2 118.1(3) . . ?
C6 C7 C8 120.6(3) . . ?
C2 C7 C8 121.3(3) . . ?
C7 C8 S1 113.5(3) . . ?
F1 B1 F2 101.5(8) . . ?
F1 B1 F3 108.8(4) . . ?
F2 B1 F3 111.6(4) . . ?
F1 B1 F3 108.8(4) . 7_575 ?
F2 B1 F3 111.6(4) . 7_575 ?
F3 B1 F3 113.6(6) . 7_575 ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2542827'
loop_
_audit_author_name
_audit_author_address
'Seohyeon Yun'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Ag N2 S, B F4'
_chemical_formula_sum            'C16 H12 Ag B F4 N2 S'
_chemical_formula_weight         459.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   7.0638(2)
_cell_length_b                   15.1751(6)
_cell_length_c                   7.7137(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.851(2)
_cell_angle_gamma                90
_cell_volume                     820.96(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   0.4696
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            7966
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2133
_reflns_number_gt                1826
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0421P)²+0.0138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         2133
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ag1 Ag -0.13504(4) 0.250000 0.41085(4) 0.03438(12) Uani 1 2 d S T P . .
S1 S 0.45514(12) 0.750000 0.74355(10) 0.02416(19) Uani 1 2 d S T P . .
N1 N 0.0630(3) 0.36097(16) 0.5027(3) 0.0391(5) Uani 1 1 d . . . . .
C1 C 0.4550(4) 0.65970(17) 0.8999(3) 0.0282(5) Uani 1 1 d . . . . .
H1A H 0.560193 0.668368 0.995184 0.034 Uiso 1 1 calc R U . . .
H1B H 0.333427 0.660182 0.951885 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4783(3) 0.57270(16) 0.8150(3) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.6597(4) 0.53656(18) 0.8156(3) 0.0283(5) Uani 1 1 d . . . . .
H3A H 0.767962 0.568779 0.865595 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6838(4) 0.45462(19) 0.7444(3) 0.0321(6) Uani 1 1 d . . . . .
H4A H 0.807917 0.429894 0.749193 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5284(4) 0.40837(18) 0.6663(3) 0.0307(6) Uani 1 1 d . . . . .
H5A H 0.544810 0.352255 0.615582 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3481(4) 0.44480(17) 0.6627(3) 0.0272(5) Uani 1 1 d . . . . .
C7 C 0.3227(3) 0.52681(17) 0.7380(3) 0.0262(5) Uani 1 1 d . . . . .
H7A H 0.198321 0.550906 0.736035 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1872(4) 0.39794(19) 0.5749(3) 0.0318(6) Uani 1 1 d . . . . .
B1 B 0.0080(6) 0.250000 0.9275(6) 0.0360(10) Uani 1 2 d S T P . .
F1 F 0.1746(3) 0.250000 0.8590(3) 0.0668(9) Uani 1 2 d S T P A .
F2 F -0.0083(14) 0.3068(16) 1.0575(17) 0.085(4) Uani 0.55(4) 1 d . . P A 1
F2' F 0.006(3) 0.3369(10) 0.991(4) 0.089(6) Uani 0.45(4) 1 d . . P A 2
F3 F -0.1475(3) 0.250000 0.7980(3) 0.0417(6) Uani 1 2 d S T P A .


_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
Ag1 N1 2.249(2) 4_565 ?
Ag1 N1 2.249(2) . ?
Ag1 S1 2.4266(9) 3_566 ?
S1 C1 1.825(2) 4_575 ?
S1 C1 1.825(2) . ?
N1 C8 1.131(3) . ?
C1 C2 1.492(3) . ?
C2 C7 1.375(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.394(4) . ?
C6 C8 1.439(4) . ?
B1 F2 1.338(12) 4_565 ?
B1 F2 1.338(12) . ?
B1 F1 1.347(5) . ?
B1 F3 1.394(5) . ?
B1 F2' 1.408(10) . ?
B1 F2' 1.408(10) 4_565 ?
F2 F2 1.72(5) 4_565 ?

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
N1 Ag1 N1 96.95(13) 4_565 . ?
N1 Ag1 S1 131.52(6) 4_565 3_566 ?
N1 Ag1 S1 131.51(6) . 3_566 ?
C1 S1 C1 97.30(16) 4_575 . ?
C1 S1 Ag1 104.49(8) 4_575 3_566 ?
C1 S1 Ag1 104.49(9) . 3_566 ?
C8 N1 Ag1 160.7(2) . . ?
C2 C1 S1 111.44(15) . . ?
C7 C2 C3 119.3(2) . . ?
C7 C2 C1 120.9(2) . . ?
C3 C2 C1 119.8(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 120.2(2) . . ?
C4 C5 C6 119.2(2) . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 C8 119.0(2) . . ?
C7 C6 C8 120.2(2) . . ?
C2 C7 C6 119.8(2) . . ?
N1 C8 C6 178.5(3) . . ?
F2 B1 F2 80(2) 4_565 . ?
F2 B1 F1 116.9(5) 4_565 . ?
F2 B1 F1 116.9(5) . . ?
F2 B1 F3 113.9(8) 4_565 . ?
F2 B1 F3 114.0(7) . . ?
F1 B1 F3 111.7(3) . . ?
F1 B1 F2' 100.5(13) . . ?
F3 B1 F2' 102.2(5) . . ?
F2 B1 F2' 29.4(7) 4_565 4_565 ?
F2 B1 F2' 110(3) . 4_565 ?
F1 B1 F2' 100.5(13) . 4_565 ?
F3 B1 F2' 102.2(6) . 4_565 ?
F2' B1 F2' 139(3) . 4_565 ?
B1 F2 F2 49.9(11) . 4_565 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C1 C2 -173.26(11) 4_575 . . . ?
Ag1 S1 C1 C2 79.67(17) 3_566 . . . ?
S1 C1 C2 C7 -87.9(2) . . . . ?
S1 C1 C2 C3 93.0(2) . . . . ?
C7 C2 C3 C4 -1.8(3) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C8 177.5(2) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C1 C2 C7 C6 -178.7(2) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C8 C6 C7 C2 -177.2(2) . . . . ?
F1 B1 F2 F2 -115.3(9) . . . 4_565 ?
F3 B1 F2 F2 112.0(6) . . . 4_565 ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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-L
_database_code_depnum_ccdc_archive 'CCDC 2542825'
loop_
_audit_author_name
_audit_author_address
'Seohyeon Yun'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2026-04-01 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 N2 S'
_chemical_formula_sum            'C16 H12 N2 S'
_chemical_formula_weight         264.34

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           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                   15.5310(3)
_cell_length_b                   5.90210(10)
_cell_length_c                   14.9747(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.4350(10)
_cell_angle_gamma                90
_cell_volume                     1294.45(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4218
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.27

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   0.7061
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            11195
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1558
_reflns_number_gt                1410
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0388P)²+1.0970P] 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         1558
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
N1 N 0.92666(8) 0.1966(2) 1.00490(9) 0.0361(3) Uani 1 1 d . . . . .
S1 S 0.500000 0.03766(8) 0.750000 0.02844(15) Uani 1 2 d S T P . .
C7 C 0.71474(8) -0.0539(2) 0.90383(8) 0.0205(2) Uani 1 1 d . . . . .
H7A H 0.698367 0.083643 0.926981 0.025 Uiso 1 1 calc R U . . .
C6 C 0.64768(8) -0.2107(2) 0.85888(8) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.87401(8) 0.0656(2) 0.96485(9) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.67351(9) -0.4102(2) 0.82493(9) 0.0253(3) Uani 1 1 d . . . . .
H5A H 0.628413 -0.519443 0.794364 0.030 Uiso 1 1 calc R U . . .
C3 C 0.83128(9) -0.2969(2) 0.88060(9) 0.0242(3) Uani 1 1 d . . . . .
H3A H 0.893493 -0.325802 0.888188 0.029 Uiso 1 1 calc R U . . .
C4 C 0.76433(9) -0.4514(2) 0.83521(9) 0.0267(3) Uani 1 1 d . . . . .
H4A H 0.780540 -0.587317 0.810749 0.032 Uiso 1 1 calc R U . . .
C2 C 0.80583(8) -0.0973(2) 0.91511(8) 0.0204(2) Uani 1 1 d . . . . .
C8 C 0.54986(8) -0.1581(2) 0.84749(9) 0.0258(3) Uani 1 1 d . . . . .
H8A H 0.546725 -0.090766 0.906890 0.031 Uiso 1 1 calc R U . . .
H8B H 0.514060 -0.300335 0.835656 0.031 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
N1 C1 1.1401(17) . ?
S1 C8 1.8202(13) . ?
S1 C8 1.8203(14) 2_656 ?
C7 C6 1.3887(16) . ?
C7 C2 1.3916(16) . ?
C6 C5 1.3932(18) . ?
C6 C8 1.5037(17) . ?
C1 C2 1.4408(17) . ?
C5 C4 1.3884(19) . ?
C3 C4 1.3802(18) . ?
C3 C2 1.3951(17) . ?

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 S1 C8 101.21(9) . 2_656 ?
C6 C7 C2 120.29(11) . . ?
C7 C6 C5 118.65(11) . . ?
C7 C6 C8 118.92(11) . . ?
C5 C6 C8 122.42(11) . . ?
N1 C1 C2 178.58(14) . . ?
C4 C5 C6 120.85(12) . . ?
C4 C3 C2 118.71(12) . . ?
C3 C4 C5 120.67(12) . . ?
C7 C2 C3 120.82(11) . . ?
C7 C2 C1 118.84(11) . . ?
C3 C2 C1 120.32(11) . . ?
C6 C8 S1 111.49(8) . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_o-L
_database_code_depnum_ccdc_archive 'CCDC 2542824'
loop_
_audit_author_name
_audit_author_address
'Seohyeon Yun'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2026-04-01 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 N2 S'
_chemical_formula_sum            'C16 H12 N2 S'
_chemical_formula_weight         264.34

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.7509(11)
_cell_length_b                   7.9064(10)
_cell_length_c                   11.7779(16)
_cell_angle_alpha                73.163(6)
_cell_angle_beta                 84.391(7)
_cell_angle_gamma                71.470(7)
_cell_volume                     655.00(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1837
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      26.16

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             276
_exptl_transmission_factor_min   0.4830
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.233
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            10892
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2864
_reflns_number_gt                1810
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0950P)²] 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         2864
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
N1 N 0.9197(4) -0.2837(4) 0.8876(3) 0.0526(8) Uani 1 1 d . . . . .
N2 N 0.3748(4) 0.2392(4) 0.4056(2) 0.0423(7) Uani 1 1 d . . . . .
S1 S 0.25932(10) 0.14854(10) 0.75518(7) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.7838(4) -0.2845(4) 0.9338(3) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.6105(4) -0.2843(4) 0.9910(3) 0.0283(7) Uani 1 1 d . . . . .
C3 C 0.6078(5) -0.4180(4) 1.0977(3) 0.0356(8) Uani 1 1 d . . . . .
H3A H 0.718168 -0.504870 1.132435 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4431(5) -0.4231(5) 1.1526(3) 0.0410(8) Uani 1 1 d . . . . .
H4A H 0.438812 -0.513628 1.225420 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2852(5) -0.2957(5) 1.1009(3) 0.0399(9) Uani 1 1 d . . . . .
H5A H 0.171710 -0.299265 1.138341 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2888(4) -0.1621(4) 0.9950(3) 0.0324(7) Uani 1 1 d . . . . .
H6A H 0.177778 -0.075147 0.961408 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4517(4) -0.1534(4) 0.9373(2) 0.0256(7) Uani 1 1 d . . . . .
C8 C 0.4666(4) -0.0128(4) 0.8240(2) 0.0276(7) Uani 1 1 d . . . . .
H8A H 0.534198 -0.079931 0.766301 0.033 Uiso 1 1 calc R U . . .
H8B H 0.541458 0.059217 0.838947 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1925(4) 0.0047(4) 0.6824(3) 0.0283(7) Uani 1 1 d . . . . .
H9A H 0.295292 -0.051883 0.634843 0.034 Uiso 1 1 calc R U . . .
H9B H 0.157926 -0.096169 0.742472 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0347(4) 0.1248(4) 0.6040(2) 0.0256(6) Uani 1 1 d . . . . .
C11 C -0.1417(4) 0.1285(4) 0.6412(3) 0.0324(7) Uani 1 1 d . . . . .
H11A H -0.160758 0.052559 0.717165 0.039 Uiso 1 1 calc R U . . .
C12 C -0.2880(4) 0.2381(5) 0.5718(3) 0.0361(8) Uani 1 1 d . . . . .
H12A H -0.406945 0.236653 0.599571 0.043 Uiso 1 1 calc R U . . .
C13 C -0.2651(4) 0.3518(4) 0.4611(3) 0.0352(8) Uani 1 1 d . . . . .
H13A H -0.367705 0.429340 0.413330 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0917(4) 0.3512(4) 0.4208(3) 0.0314(7) Uani 1 1 d . . . . .
H14A H -0.074139 0.427834 0.344709 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0560(4) 0.2392(4) 0.4913(3) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.2362(4) 0.2378(4) 0.4452(3) 0.0320(7) 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
N1 C1 1.138(4) . ?
N2 C16 1.130(4) . ?
S1 C8 1.794(3) . ?
S1 C9 1.823(3) . ?
C1 C2 1.443(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.385(5) . ?
C6 C7 1.386(4) . ?
C7 C8 1.491(4) . ?
C9 C10 1.492(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.401(4) . ?
C11 C12 1.361(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.380(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.447(4) . ?

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 S1 C9 100.08(13) . . ?
N1 C1 C2 179.3(4) . . ?
C3 C2 C7 122.2(3) . . ?
C3 C2 C1 118.3(3) . . ?
C7 C2 C1 119.5(3) . . ?
C4 C3 C2 119.3(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C6 C7 121.0(3) . . ?
C6 C7 C2 117.0(3) . . ?
C6 C7 C8 124.1(3) . . ?
C2 C7 C8 118.9(3) . . ?
C7 C8 S1 117.6(2) . . ?
C10 C9 S1 108.19(18) . . ?
C11 C10 C15 117.0(3) . . ?
C11 C10 C9 120.6(3) . . ?
C15 C10 C9 122.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 120.6(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 C16 118.4(3) . . ?
C10 C15 C16 120.0(3) . . ?
N2 C16 C15 177.8(3) . . ?

_refine_diff_density_max         1.186
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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 2542828'
loop_
_audit_author_name
_audit_author_address
'Seohyeon Yun'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2026-04-01 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 Ag N2 S, B F4'
_chemical_formula_sum            'C16 H12 Ag B F4 N2 S'
_chemical_formula_weight         459.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.2026(3)
_cell_length_b                   8.0716(3)
_cell_length_c                   16.3023(7)
_cell_angle_alpha                102.156(2)
_cell_angle_beta                 91.395(2)
_cell_angle_gamma                114.742(2)
_cell_volume                     834.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9440
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   0.6348
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            15095
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4026
_reflns_number_gt                3715
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0269P)²+0.3520P] 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         4026
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Ag1 Ag 0.69973(2) 0.54546(2) 0.74702(2) 0.03297(6) Uani 1 1 d . . . . .
N1 N 1.1954(3) 0.6274(3) 0.35514(12) 0.0428(5) Uani 1 1 d . . . . .
N2 N 1.0845(3) 1.3473(3) 1.13471(11) 0.0371(4) Uani 1 1 d . . . . .
S1 S 0.49700(7) 0.69382(6) 0.69338(3) 0.02630(10) Uani 1 1 d . . . . .
C1 C 1.1064(4) 0.6705(3) 0.40521(13) 0.0346(4) Uani 1 1 d . . . . .
C2 C 0.9980(3) 0.7264(3) 0.47066(12) 0.0297(4) Uani 1 1 d . . . . .
C3 C 1.0725(3) 0.7596(3) 0.55487(13) 0.0314(4) Uani 1 1 d . . . . .
H3A H 1.191072 0.742743 0.569095 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9715(3) 0.8177(3) 0.61777(12) 0.0300(4) Uani 1 1 d . . . . .
H4A H 1.023076 0.843077 0.675465 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7962(3) 0.8391(3) 0.59752(12) 0.0267(4) Uani 1 1 d . . . . .
C6 C 0.7224(3) 0.8026(3) 0.51276(13) 0.0305(4) Uani 1 1 d . . . . .
H6A H 0.601307 0.815666 0.498518 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8234(3) 0.7477(3) 0.44900(12) 0.0306(4) Uani 1 1 d . . . . .
H7A H 0.773659 0.724901 0.391301 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6888(3) 0.9014(3) 0.66703(13) 0.0305(4) Uani 1 1 d . . . . .
H8A H 0.621686 0.974018 0.648017 0.037 Uiso 1 1 calc R U . . .
H8B H 0.789904 0.982988 0.717406 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3983(3) 0.7992(3) 0.78158(13) 0.0323(4) Uani 1 1 d . . . . .
H9A H 0.341195 0.878051 0.761651 0.039 Uiso 1 1 calc R U . . .
H9B H 0.283647 0.697250 0.798975 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5549(3) 0.9175(3) 0.85749(12) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.5843(3) 0.8366(3) 0.92114(12) 0.0293(4) Uani 1 1 d . . . . .
H11A H 0.508265 0.705223 0.915358 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7234(3) 0.9461(3) 0.99278(12) 0.0315(4) Uani 1 1 d . . . . .
H12A H 0.741812 0.891214 1.036638 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8359(3) 1.1377(3) 0.99954(12) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.8098(3) 1.2191(3) 0.93589(13) 0.0345(4) Uani 1 1 d . . . . .
H14A H 0.888871 1.349726 0.940729 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6677(3) 1.1085(3) 0.86534(12) 0.0323(4) Uani 1 1 d . . . . .
H15A H 0.647461 1.163910 0.822025 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9756(3) 1.2533(3) 1.07487(13) 0.0325(4) Uani 1 1 d . . . . .
B1 B 0.2528(4) 0.2443(4) 0.79510(17) 0.0381(5) Uani 1 1 d . . . . .
F1 F 0.3818(2) 0.2154(2) 0.73602(11) 0.0568(4) Uani 1 1 d . . . . .
F2 F 0.1322(2) 0.07390(18) 0.81285(8) 0.0411(3) Uani 1 1 d . . . . .
F3 F 0.3734(3) 0.3703(2) 0.86645(12) 0.0836(6) Uani 1 1 d . . . . .
F4 F 0.1308(3) 0.3100(2) 0.75876(10) 0.0575(4) 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
Ag1 N2 2.2154(19) 2_777 ?
Ag1 N1 2.2927(18) 2_766 ?
Ag1 S1 2.4846(5) . ?
N1 C1 1.136(3) . ?
N2 C16 1.138(3) . ?
S1 C8 1.815(2) . ?
S1 C9 1.8267(19) . ?
C1 C2 1.444(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.393(3) . ?
C5 C8 1.505(3) . ?
C6 C7 1.385(3) . ?
C9 C10 1.499(3) . ?
C10 C15 1.385(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.388(3) . ?
C13 C16 1.436(3) . ?
C14 C15 1.383(3) . ?
B1 F3 1.362(3) . ?
B1 F4 1.379(3) . ?
B1 F2 1.382(3) . ?
B1 F1 1.405(3) . ?

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
N2 Ag1 N1 109.71(7) 2_777 2_766 ?
N2 Ag1 S1 128.07(5) 2_777 . ?
N1 Ag1 S1 115.24(5) 2_766 . ?
C1 N1 Ag1 163.11(19) . 2_766 ?
C16 N2 Ag1 163.67(18) . 2_777 ?
C8 S1 C9 101.39(10) . . ?
C8 S1 Ag1 104.47(7) . . ?
C9 S1 Ag1 109.36(7) . . ?
N1 C1 C2 178.4(3) . . ?
C7 C2 C3 121.03(18) . . ?
C7 C2 C1 119.90(19) . . ?
C3 C2 C1 119.06(19) . . ?
C4 C3 C2 119.12(19) . . ?
C5 C4 C3 120.77(18) . . ?
C4 C5 C6 119.25(17) . . ?
C4 C5 C8 119.73(17) . . ?
C6 C5 C8 121.02(18) . . ?
C7 C6 C5 120.80(19) . . ?
C6 C7 C2 119.01(18) . . ?
C5 C8 S1 108.39(13) . . ?
C10 C9 S1 114.68(13) . . ?
C15 C10 C11 119.77(19) . . ?
C15 C10 C9 120.04(19) . . ?
C11 C10 C9 120.18(19) . . ?
C12 C11 C10 120.52(19) . . ?
C11 C12 C13 118.95(19) . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 C16 119.73(19) . . ?
C12 C13 C16 119.30(19) . . ?
C15 C14 C13 119.5(2) . . ?
C14 C15 C10 120.35(19) . . ?
N2 C16 C13 178.7(2) . . ?
F3 B1 F4 111.8(2) . . ?
F3 B1 F2 110.3(2) . . ?
F4 B1 F2 110.3(2) . . ?
F3 B1 F1 108.4(2) . . ?
F4 B1 F1 107.7(2) . . ?
F2 B1 F1 108.19(19) . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.065

