# 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_(C2NH5O2)CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2523124'
loop_
_audit_author_name
_audit_author_address
'Shuai An'
;university of chinese academy of sciences
China
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (C2NO2H5)CF3SO3
_chemical_formula_moiety         'C F3 O3 S, C2 H6 N O2'
_chemical_formula_sum            'C3 H6 F3 N O5 S'
_chemical_formula_weight         225.15
_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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.2953(8)
_cell_length_b                   7.1724(9)
_cell_length_c                   11.1488(15)
_cell_angle_alpha                107.573(5)
_cell_angle_beta                 91.936(5)
_cell_angle_gamma                99.539(5)
_cell_volume                     396.50(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.9717.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17323
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                1708
_reflns_number_total             1828
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.1926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
1.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
1.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_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 0.91345(7) 0.69555(6) 0.85145(3) 0.03351(15) Uani 1 1 d . . . . .
O4 O 0.2364(3) 0.1102(2) 0.57819(12) 0.0499(4) Uani 1 1 d . . . . .
H4 H 0.288772 0.063168 0.509117 0.075 Uiso 1 1 calc R U . . .
O5 O 0.5919(3) 0.0364(2) 0.65140(12) 0.0473(3) Uani 1 1 d . . . . .
F3 F 0.9487(3) 0.7204(2) 0.62561(12) 0.0735(5) Uani 1 1 d . . . . .
O3 O 0.8007(3) 0.8710(2) 0.88544(12) 0.0482(3) Uani 1 1 d . . . . .
N1 N 0.4938(3) 0.1724(2) 0.89266(13) 0.0398(3) Uani 1 1 d . . . . .
H1A H 0.552833 0.058962 0.865979 0.048 Uiso 1 1 calc R U . . .
H1B H 0.419456 0.178553 0.963819 0.048 Uiso 1 1 calc R U . . .
H1C H 0.623798 0.274657 0.906886 0.048 Uiso 1 1 calc R U . . .
O2 O 1.1870(3) 0.7326(3) 0.86934(15) 0.0601(4) Uani 1 1 d . . . . .
F2 F 0.5933(3) 0.5559(3) 0.65017(14) 0.0856(5) Uani 1 1 d . . . . .
F1 F 0.9294(4) 0.4275(2) 0.63726(14) 0.0869(6) Uani 1 1 d . . . . .
O1 O 0.7839(4) 0.5440(3) 0.89903(16) 0.0685(5) Uani 1 1 d . . . . .
C2 C 0.3944(3) 0.1000(2) 0.66636(15) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.3043(3) 0.1805(3) 0.79555(15) 0.0355(3) Uani 1 1 d . . . . .
H1D H 0.282641 0.316999 0.809868 0.043 Uiso 1 1 calc R U . . .
H1E H 0.139369 0.102355 0.800776 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8424(4) 0.5935(3) 0.68106(17) 0.0447(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
S001 O3 1.4354(13) . ?
S001 O2 1.4247(15) . ?
S001 O1 1.4347(16) . ?
S001 C3 1.8184(19) . ?
O4 H4 0.8200 . ?
O4 C2 1.296(2) . ?
O5 C2 1.205(2) . ?
F3 C3 1.312(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.472(2) . ?
F2 C3 1.314(3) . ?
F1 C3 1.309(2) . ?
C2 C1 1.507(2) . ?
C1 H1D 0.9700 . ?
C1 H1E 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
O3 S001 C3 104.16(9) . . ?
O2 S001 O3 114.61(10) . . ?
O2 S001 O1 115.63(11) . . ?
O2 S001 C3 104.16(10) . . ?
O1 S001 O3 112.23(11) . . ?
O1 S001 C3 104.39(10) . . ?
C2 O4 H4 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
O4 C2 C1 111.74(14) . . ?
O5 C2 O4 126.17(15) . . ?
O5 C2 C1 122.09(15) . . ?
N1 C1 C2 109.78(13) . . ?
N1 C1 H1D 109.7 . . ?
N1 C1 H1E 109.7 . . ?
C2 C1 H1D 109.7 . . ?
C2 C1 H1E 109.7 . . ?
H1D C1 H1E 108.2 . . ?
F3 C3 S001 110.49(13) . . ?
F3 C3 F2 107.80(18) . . ?
F2 C3 S001 110.86(14) . . ?
F1 C3 S001 110.68(14) . . ?
F1 C3 F3 108.67(17) . . ?
F1 C3 F2 108.24(18) . . ?

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
O4 C2 C1 N1 -178.02(15) . . . . ?
O5 C2 C1 N1 1.5(2) . . . . ?
O3 S001 C3 F3 61.35(17) . . . . ?
O3 S001 C3 F2 -58.11(17) . . . . ?
O3 S001 C3 F1 -178.24(16) . . . . ?
O2 S001 C3 F3 -59.09(17) . . . . ?
O2 S001 C3 F2 -178.54(15) . . . . ?
O2 S001 C3 F1 61.33(18) . . . . ?
O1 S001 C3 F3 179.23(15) . . . . ?
O1 S001 C3 F2 59.77(18) . . . . ?
O1 S001 C3 F1 -60.36(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_(C4H11N2O4)CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2523123'
loop_
_audit_author_name
_audit_author_address
'Shuai An'
;university of chinese academy of sciences
China
;
_audit_update_record             
;
2026-01-15 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (C4N2O4H11)CF3SO3
_chemical_name_common            ?
_chemical_formula_sum            'C5 H11 F3 N2 O7 S'
_chemical_formula_moiety         'C F3 O3 S, C2 H6 N O2, C2 H5 N O2'
_chemical_formula_weight         300.22
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        Cc
_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'

_cell_length_a                   14.8353(5)
_cell_length_b                   8.9818(3)
_cell_length_c                   10.0267(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.0900(10)
_cell_angle_gamma                90
_cell_volume                     1155.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.15
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.48
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.8447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.939
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296.15
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            4328
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             2362
_reflns_number_gt                1737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.818
_reflns_Friedel_fraction_full    0.857
_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       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0419P)²] 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_number_reflns         2362
_refine_ls_number_parameters     166
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.28(11)
_refine_ls_abs_structure_details 
;
 Flack x determined using 589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
F F 0.0171 0.0103 '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'

_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.
;
_audit_creation_date             2025-09-21
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_diffrn_source_power             0.07
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1C,H1D,H1E)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;

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 0.34366(10) 0.78464(15) 0.33424(14) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.7558(3) 0.0547(4) 0.6559(4) 0.0339(9) Uani 1 1 d . . . . .
O2 O 0.6202(3) 0.1832(4) 0.4776(4) 0.0371(9) Uani 1 1 d . . . . .
H2 H 0.625176 0.227209 0.552630 0.056 Uiso 1 1 calc R U . . .
O4 O 0.4724(3) 0.4078(4) 0.5432(4) 0.0374(9) Uani 1 1 d . . . . .
O3 O 0.6338(3) 0.3277(4) 0.6971(4) 0.0402(10) Uani 1 1 d . . . . .
F1 F 0.3308(3) 1.0286(5) 0.4632(5) 0.0741(13) Uani 1 1 d . . . . .
F2 F 0.4854(3) 0.9590(5) 0.5346(5) 0.0793(14) Uani 1 1 d . . . . .
O5 O 0.3419(3) 0.7080(5) 0.4579(4) 0.0508(11) Uani 1 1 d . . . . .
O7 O 0.2432(3) 0.8093(5) 0.2016(5) 0.0570(12) Uani 1 1 d . . . . .
F3 F 0.3922(4) 1.0599(5) 0.3123(5) 0.0830(14) Uani 1 1 d . . . . .
N2 N 0.7543(3) -0.1374(5) 0.4457(5) 0.0376(11) Uani 1 1 d . . . . .
H2A H 0.735601 -0.207673 0.374029 0.045 Uiso 1 1 calc R U . . .
H2B H 0.766180 -0.178603 0.533824 0.045 Uiso 1 1 calc R U . . .
H2C H 0.811966 -0.092720 0.459825 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4741(3) 0.5864(6) 0.7613(5) 0.0410(12) Uani 1 1 d . . . . .
H1C H 0.445308 0.626708 0.667701 0.049 Uiso 1 1 calc R U . . .
H1D H 0.488146 0.657534 0.830780 0.049 Uiso 1 1 calc R U . . .
H1E H 0.430061 0.521082 0.764449 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5543(4) 0.4075(5) 0.6665(5) 0.0280(11) Uani 1 1 d . . . . .
O6 O 0.4198(4) 0.7323(5) 0.2968(6) 0.0670(14) Uani 1 1 d . . . . .
C1 C 0.6701(4) -0.0270(6) 0.3952(6) 0.0338(12) Uani 1 1 d . . . . .
H1A H 0.604150 -0.078199 0.357635 0.041 Uiso 1 1 calc R U . . .
H1B H 0.666209 0.030970 0.310874 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6873(4) 0.0755(6) 0.5236(5) 0.0275(10) Uani 1 1 d . . . . .
C4 C 0.5718(4) 0.5094(6) 0.7960(6) 0.0340(12) Uani 1 1 d . . . . .
H4A H 0.597211 0.452205 0.890170 0.041 Uiso 1 1 calc R U . . .
H4B H 0.624352 0.582677 0.812070 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3900(5) 0.9689(7) 0.4134(7) 0.0485(15) Uani 1 1 d . . . . .


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 O5 1.430(4) . ?
S1 O7 1.433(4) . ?
S1 O6 1.437(4) . ?
S1 C5 1.815(6) . ?
O1 C2 1.214(6) . ?
O2 H2 0.8200 . ?
O2 C2 1.296(6) . ?
O4 C3 1.224(5) . ?
O3 C3 1.279(6) . ?
F1 C5 1.322(7) . ?
F2 C5 1.328(7) . ?
F3 C5 1.315(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C1 1.472(6) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
N1 C4 1.481(6) . ?
C3 C4 1.502(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.496(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 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
O5 S1 O7 114.6(3) . . ?
O5 S1 O6 115.3(3) . . ?
O5 S1 C5 103.1(3) . . ?
O7 S1 O6 113.4(3) . . ?
O7 S1 C5 104.7(3) . . ?
O6 S1 C5 103.7(3) . . ?
C2 O2 H2 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C4 N1 H1C 109.5 . . ?
C4 N1 H1D 109.5 . . ?
C4 N1 H1E 109.5 . . ?
O4 C3 O3 125.0(5) . . ?
O4 C3 C4 121.7(4) . . ?
O3 C3 C4 113.3(4) . . ?
N2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
N2 C1 C2 111.7(4) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
O1 C2 O2 125.2(5) . . ?
O1 C2 C1 122.2(4) . . ?
O2 C2 C1 112.5(4) . . ?
N1 C4 C3 110.9(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
F1 C5 S1 110.9(4) . . ?
F1 C5 F2 106.7(5) . . ?
F2 C5 S1 109.6(4) . . ?
F3 C5 S1 112.4(4) . . ?
F3 C5 F1 108.5(6) . . ?
F3 C5 F2 108.7(5) . . ?

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
O4 C3 C4 N1 8.9(7) . . . . ?
O3 C3 C4 N1 -173.6(5) . . . . ?
O5 S1 C5 F1 -55.3(5) . . . . ?
O5 S1 C5 F2 62.2(5) . . . . ?
O5 S1 C5 F3 -176.9(5) . . . . ?
O7 S1 C5 F1 65.0(5) . . . . ?
O7 S1 C5 F2 -177.5(5) . . . . ?
O7 S1 C5 F3 -56.6(5) . . . . ?
N2 C1 C2 O1 -8.6(7) . . . . ?
N2 C1 C2 O2 173.1(4) . . . . ?
O6 S1 C5 F1 -175.9(5) . . . . ?
O6 S1 C5 F2 -58.4(5) . . . . ?
O6 S1 C5 F3 62.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
