# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cnso
_database_code_depnum_ccdc_archive 'CCDC 2446375'
loop_
_audit_author_name
_audit_author_address
'Mei Hu'
;Xinjiang University
China
;
_audit_update_record             
;
2025-04-24 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-02-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 N O3 S, C H6 N3'
_chemical_formula_sum            'C H8 N4 O3 S'
_chemical_formula_weight         156.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   13.162(2)
_cell_length_b                   9.6507(17)
_cell_length_c                   9.7932(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1244.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    899
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3919
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                942
_reflns_number_total             1362
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0050(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(2)
 0.1(2)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3.a X=CH2 refined with riding coordinates:
 N005(H00A,H00B), N006(H00C,H00D), N007(H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.74371(10) 0.49916(17) 0.64517(17) 0.0255(4) Uani 1 1 d . . . . .
O002 O 0.7727(3) 0.3561(4) 0.6258(5) 0.0362(11) Uani 1 1 d . . . . .
O003 O 0.6405(3) 0.5278(5) 0.6006(4) 0.0342(11) Uani 1 1 d . . . . .
O004 O 0.7616(3) 0.5493(5) 0.7830(4) 0.0352(11) Uani 1 1 d . . . . .
N005 N 0.5668(4) 0.3390(6) 0.3876(6) 0.0394(13) Uani 1 1 d . . . . .
H00A H 0.554305 0.384806 0.461010 0.047 Uiso 1 1 calc R U . . .
H00B H 0.626377 0.341909 0.351625 0.047 Uiso 1 1 calc R U . . .
N006 N 0.4035(4) 0.2610(6) 0.3863(7) 0.0406(14) Uani 1 1 d . . . . .
H00C H 0.391627 0.307060 0.459777 0.049 Uiso 1 1 calc R U . . .
H00D H 0.356054 0.212594 0.349399 0.049 Uiso 1 1 calc R U . . .
N007 N 0.5130(5) 0.1942(6) 0.2171(6) 0.0421(15) Uani 1 1 d . . . . .
H00E H 0.572377 0.196785 0.180414 0.050 Uiso 1 1 calc R U . . .
H00F H 0.465568 0.145771 0.180134 0.050 Uiso 1 1 calc R U . . .
N008 N 0.8239(5) 0.5871(6) 0.5520(7) 0.0359(15) Uani 1 1 d . . . . .
H00G H 0.827(6) 0.551(8) 0.488(7) 0.043 Uiso 1 1 d . U . . .
H00H H 0.805(6) 0.655(8) 0.546(8) 0.043 Uiso 1 1 d . U . . .
C009 C 0.4948(5) 0.2646(7) 0.3302(5) 0.0303(14) 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
S001 O002 1.445(4) . ?
S001 O003 1.453(4) . ?
S001 O004 1.453(4) . ?
S001 N008 1.633(7) . ?
N005 H00A 0.8600 . ?
N005 H00B 0.8600 . ?
N005 C009 1.315(8) . ?
N006 H00C 0.8600 . ?
N006 H00D 0.8600 . ?
N006 C009 1.321(8) . ?
N007 H00E 0.8600 . ?
N007 H00F 0.8600 . ?
N007 C009 1.322(8) . ?
N008 H00G 0.72(7) . ?
N008 H00H 0.71(8) . ?

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
O002 S001 O003 112.9(3) . . ?
O002 S001 O004 113.4(3) . . ?
O002 S001 N008 104.6(3) . . ?
O003 S001 O004 111.5(3) . . ?
O003 S001 N008 109.7(3) . . ?
O004 S001 N008 103.9(3) . . ?
H00A N005 H00B 120.0 . . ?
C009 N005 H00A 120.0 . . ?
C009 N005 H00B 120.0 . . ?
H00C N006 H00D 120.0 . . ?
C009 N006 H00C 120.0 . . ?
C009 N006 H00D 120.0 . . ?
H00E N007 H00F 120.0 . . ?
C009 N007 H00E 120.0 . . ?
C009 N007 H00F 120.0 . . ?
S001 N008 H00G 106(7) . . ?
S001 N008 H00H 107(7) . . ?
H00G N008 H00H 113(9) . . ?
N005 C009 N006 119.5(6) . . ?
N005 C009 N007 120.5(7) . . ?
N006 C009 N007 120.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(2)
2 0.1(2)

####################################################################### 
# 
# 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_cnso_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2475610'
loop_
_audit_author_name
_audit_author_address
'Mei Hu'
;Xinjiang University
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 N O3 S, C H6 N3'
_chemical_formula_sum            'C H8 N4 O3 S'
_chemical_formula_weight         156.17
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.404(5)
_cell_length_b                   9.898(7)
_cell_length_c                   8.567(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.82(3)
_cell_angle_gamma                90
_cell_volume                     618.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    728
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.61
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                955
_reflns_number_total             1406
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.1285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.90196(10) 0.44241(9) 0.20802(9) 0.0290(3) Uani 1 1 d . . . . .
O2 O 1.9062(3) 0.3869(3) 0.3656(3) 0.0385(6) Uani 1 1 d . . . . .
O1 O 1.9834(3) 0.3540(2) 0.1044(3) 0.0358(6) Uani 1 1 d . . . . .
O3 O 1.7178(3) 0.4854(3) 0.1365(3) 0.0405(7) Uani 1 1 d . . . . .
N4 N 2.0430(4) 0.5719(3) 0.2364(4) 0.0339(7) Uani 1 1 d . . . . .
H4A H 2.041(5) 0.608(4) 0.146(5) 0.041 Uiso 1 1 d . U . . .
H4B H 2.028(5) 0.628(4) 0.307(5) 0.041 Uiso 1 1 d . U . . .
N2 N 1.2856(4) 0.2866(3) 0.4729(4) 0.0434(8) Uani 1 1 d . . . . .
H2A H 1.293098 0.215326 0.531114 0.052 Uiso 1 1 calc R U . . .
H2B H 1.185661 0.332592 0.456078 0.052 Uiso 1 1 calc R U . . .
N1 N 1.4170(4) 0.4349(3) 0.3196(4) 0.0437(8) Uani 1 1 d . . . . .
H1A H 1.509598 0.459992 0.278360 0.052 Uiso 1 1 calc R U . . .
H1B H 1.317139 0.480993 0.302736 0.052 Uiso 1 1 calc R U . . .
N3 N 1.5816(4) 0.2548(3) 0.4348(4) 0.0518(10) Uani 1 1 d . . . . .
H3A H 1.674087 0.280112 0.393429 0.062 Uiso 1 1 calc R U . . .
H3B H 1.589163 0.183572 0.492985 0.062 Uiso 1 1 calc R U . . .
C1 C 1.4282(4) 0.3254(4) 0.4091(4) 0.0362(8) 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 O2 1.453(3) . ?
S1 O1 1.449(2) . ?
S1 O3 1.460(2) . ?
S1 N4 1.644(3) . ?
N4 H4A 0.85(4) . ?
N4 H4B 0.84(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.326(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.321(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.320(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
O2 S1 O3 111.76(14) . . ?
O2 S1 N4 104.17(16) . . ?
O1 S1 O2 113.27(16) . . ?
O1 S1 O3 112.08(15) . . ?
O1 S1 N4 103.96(15) . . ?
O3 S1 N4 111.03(16) . . ?
S1 N4 H4A 107(3) . . ?
S1 N4 H4B 118(3) . . ?
H4A N4 H4B 113(4) . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 120.1(3) . . ?
N3 C1 N2 120.0(3) . . ?
N3 C1 N1 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
