# Supplementary Information (SI) for RSC Medicinal Chemistry.
# 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_KES_SCL_2025_13_a
_audit_block_doi                 10.5517/ccdc.csd.cc2p9023
_database_code_depnum_ccdc_archive 'CCDC 2481304'
loop_
_audit_author_name
_audit_author_address
'Seong Jun PARK'
;Korea Research Institute of Chemical Technology
South Korea
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6 N3 O2 S, Cl '
_chemical_formula_sum            'C6 H6 Cl N3 O2 S'
_chemical_formula_weight         219.65

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'
Cl Cl 0.1484 0.1585 '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                   5.7714(17)
_cell_length_b                   7.345(2)
_cell_length_c                   9.348(3)
_cell_angle_alpha                97.665(11)
_cell_angle_beta                 106.034(9)
_cell_angle_gamma                92.663(9)
_cell_volume                     376.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6077
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.17

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            10750
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         26.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             1477
_reflns_number_gt                1367
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1413P)²+0.5573P] 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         1477
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
S1 S 0.70180(12) 0.59401(9) 0.19896(7) 0.0124(3) Uani 1 1 d . . . . .
O1 O 0.8645(4) 0.4991(3) 0.1289(3) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.4953(4) 0.4893(3) 0.2155(3) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.8963(5) 0.7575(4) 0.6457(3) 0.0186(6) Uani 1 1 d . . . . .
H1N H 0.830821 0.755137 0.718914 0.022 Uiso 1 1 calc R U . . .
N2 N 0.6321(5) 0.7635(3) 0.1099(3) 0.0152(6) Uani 1 1 d . . . . .
H2 H 0.728301 0.805558 0.062522 0.018 Uiso 1 1 calc R U . . .
N3 N 0.2578(5) 0.9175(4) 0.0978(3) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.7757(5) 0.6851(4) 0.5046(3) 0.0152(6) Uani 1 1 d . . . . .
H1 H 0.618211 0.628927 0.485212 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8751(5) 0.6898(4) 0.3845(3) 0.0119(6) Uani 1 1 d . . . . .
C3 C 1.1096(6) 0.7686(4) 0.4114(4) 0.0176(7) Uani 1 1 d . . . . .
H3 H 1.180635 0.772225 0.332574 0.021 Uiso 1 1 calc R U . . .
C4 C 1.2349(6) 0.8417(4) 0.5582(4) 0.0187(7) Uani 1 1 d . . . . .
H4 H 1.394264 0.895791 0.581593 0.022 Uiso 1 1 calc R U . . .
C5 C 1.1209(6) 0.8336(4) 0.6707(4) 0.0189(7) Uani 1 1 d . . . . .
H5 H 1.207194 0.884694 0.769868 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4316(6) 0.8393(4) 0.1078(3) 0.0147(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8542(2) 0.73251(17) -0.09177(14) 0.0474(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
S1 O1 1.441(2) . ?
S1 O2 1.444(2) . ?
S1 N2 1.594(3) . ?
S1 C2 1.776(3) . ?
N1 C5 1.333(4) . ?
N1 C1 1.334(4) . ?
N1 H1N 0.8700 . ?
N2 C6 1.304(4) . ?
N2 H2 0.8700 . ?
N3 C6 1.167(4) . ?
C1 C2 1.398(4) . ?
C1 H1 0.9400 . ?
C2 C3 1.389(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?

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
O1 S1 O2 118.66(14) . . ?
O1 S1 N2 104.98(14) . . ?
O2 S1 N2 113.56(13) . . ?
O1 S1 C2 106.62(14) . . ?
O2 S1 C2 105.79(14) . . ?
N2 S1 C2 106.46(13) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 H1N 121.2 . . ?
C1 N1 H1N 121.2 . . ?
C6 N2 S1 120.3(2) . . ?
C6 N2 H2 119.8 . . ?
S1 N2 H2 119.8 . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 S1 120.4(2) . . ?
C1 C2 S1 119.9(2) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.7(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N3 C6 N2 173.9(3) . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.153



####################################################################### 
# 
# 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_KES_SCL_2025_16_a
_database_code_depnum_ccdc_archive 'CCDC 2481305'
loop_
_audit_author_name
_audit_author_address
'Seong Jun PARK'
;Korea Research Institute of Chemical Technology
South Korea
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 N3 O S'
_chemical_formula_sum            'C7 H7 N3 O S'
_chemical_formula_weight         181.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.0926(13)
_cell_length_b                   7.0943(9)
_cell_length_c                   12.7455(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.758(5)
_cell_angle_gamma                90
_cell_volume                     820.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5686
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.103
_exptl_absorpt_coefficient_mu    0.345
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            14117
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2045
_reflns_number_gt                1758
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0316P)²+0.4205P] 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         2045
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
S1 S 0.72634(4) 0.68069(5) 0.40438(3) 0.02665(12) Uani 1 1 d . . . . .
O1 O 0.58860(13) 0.63532(19) 0.34800(9) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.50549(15) 0.8454(2) 0.64822(11) 0.0379(3) Uani 1 1 d . . . . .
N2 N 0.85026(14) 0.52760(19) 0.41248(10) 0.0320(3) Uani 1 1 d . . . . .
N3 N 0.82300(18) 0.2349(2) 0.51508(13) 0.0453(4) Uani 1 1 d . . . . .
C1 C 0.54367(17) 0.7887(2) 0.55362(12) 0.0309(3) Uani 1 1 d . . . . .
H1 H 0.469166 0.770333 0.499922 0.037 Uiso 1 1 calc R U . . .
C2 C 0.68824(15) 0.7562(2) 0.53182(11) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.80061(17) 0.7830(2) 0.60907(12) 0.0331(3) Uani 1 1 d . . . . .
H3 H 0.899677 0.762503 0.595365 0.040 Uiso 1 1 calc R U . . .
C4 C 0.76184(19) 0.8409(3) 0.70704(13) 0.0384(4) Uani 1 1 d . . . . .
H4 H 0.834123 0.860674 0.762090 0.046 Uiso 1 1 calc R U . . .
C5 C 0.61467(19) 0.8690(3) 0.72215(13) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.589535 0.907414 0.789256 0.045 Uiso 1 1 calc R U . . .
C6 C 0.82908(16) 0.3732(2) 0.46829(12) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.8138(2) 0.8683(2) 0.34554(13) 0.0378(4) Uani 1 1 d . . . . .
H7A H 0.906152 0.895734 0.385078 0.057 Uiso 1 1 calc R U . . .
H7B H 0.833233 0.834758 0.273970 0.057 Uiso 1 1 calc R U . . .
H7C H 0.750783 0.978609 0.344877 0.057 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
S1 O1 1.4390(12) . ?
S1 N2 1.5634(13) . ?
S1 C7 1.7448(17) . ?
S1 C2 1.7661(14) . ?
N1 C5 1.334(2) . ?
N1 C1 1.338(2) . ?
N2 C6 1.327(2) . ?
N3 C6 1.151(2) . ?
C1 C2 1.381(2) . ?
C1 H1 0.9400 . ?
C2 C3 1.385(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?

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
O1 S1 N2 118.52(8) . . ?
O1 S1 C7 111.25(9) . . ?
N2 S1 C7 102.20(8) . . ?
O1 S1 C2 108.08(7) . . ?
N2 S1 C2 109.51(7) . . ?
C7 S1 C2 106.64(8) . . ?
C5 N1 C1 116.69(14) . . ?
C6 N2 S1 118.65(11) . . ?
N1 C1 C2 122.56(14) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.12(13) . . ?
C1 C2 S1 118.85(11) . . ?
C3 C2 S1 121.03(11) . . ?
C4 C3 C2 117.59(14) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 118.46(15) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 124.57(15) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N3 C6 N2 174.07(17) . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045



