# 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. 
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data_398111111_0m
_database_code_depnum_ccdc_archive 'CCDC 2474179'
loop_
_audit_author_name
_audit_author_address
'yuchen yan'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-07-20 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs H4 N3 O4 S2'
_chemical_formula_sum            'Cs H4 N3 O4 S2'
_chemical_formula_weight         307.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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                   7.1394(12)
_cell_length_b                   10.4432(15)
_cell_length_c                   10.1434(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.335(5)
_cell_angle_gamma                90
_cell_volume                     751.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    5.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1439 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.6738.
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    2.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                1617
_reflns_number_total             1724
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0081(7)
_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   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.036
_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)+(0.0173P)²+0.1872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0416
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Cs1 Cs 0.26512(2) 0.65552(2) 0.49154(2) 0.03031(7) Uani 1 1 d . . . . .
H1A H 0.299(4) 0.541(3) 0.934(3) 0.052(8) Uiso 1 1 d . . . . .
S1 S 0.40486(7) 0.40837(4) 0.80110(5) 0.02511(11) Uani 1 1 d . . . . .
S2 S 0.14321(7) 0.21695(4) 0.79249(4) 0.02308(11) Uani 1 1 d . . . . .
O1 O 0.3849(3) 0.41118(16) 0.65841(15) 0.0385(4) Uani 1 1 d . . . . .
O2 O 0.5921(2) 0.43021(15) 0.86728(16) 0.0385(4) Uani 1 1 d . . . . .
O3 O -0.0032(2) 0.31225(14) 0.77631(16) 0.0343(3) Uani 1 1 d . . . . .
O4 O 0.1071(2) 0.10684(15) 0.87083(16) 0.0374(4) Uani 1 1 d . . . . .
N1 N 0.2777(3) 0.52794(18) 0.8446(2) 0.0349(4) Uani 1 1 d . . . . .
H1B H 0.179(4) 0.512(3) 0.824(3) 0.039(8) Uiso 1 1 d . . . . .
N2 N 0.3387(2) 0.27599(15) 0.85731(15) 0.0236(3) Uani 1 1 d . . . . .
N3 N 0.1612(3) 0.1614(2) 0.6439(2) 0.0353(4) Uani 1 1 d . . . . .
H3A H 0.199(5) 0.211(3) 0.592(3) 0.052(9) Uiso 1 1 d . . . . .
H3B H 0.236(5) 0.093(4) 0.650(3) 0.077(11) Uiso 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
Cs1 S2 3.8883(7) 2_556 ?
Cs1 O1 3.1434(18) 3_666 ?
Cs1 O1 3.1285(16) . ?
Cs1 O2 3.3161(16) 2_656 ?
Cs1 O3 3.5629(17) 2_556 ?
Cs1 O3 3.1418(15) 3_566 ?
Cs1 O4 3.1581(16) 4_565 ?
Cs1 O4 3.1764(18) 2_556 ?
Cs1 N1 3.631(2) 4_575 ?
Cs1 N1 3.813(2) . ?
Cs1 N2 3.3133(17) 2_656 ?
Cs1 N3 3.726(2) 3_566 ?
S1 O1 1.4390(16) . ?
S1 O2 1.4463(16) . ?
S1 N1 1.6333(19) . ?
S1 N2 1.5871(16) . ?
S2 O3 1.4394(15) . ?
S2 O4 1.4372(16) . ?
S2 N2 1.5992(17) . ?
S2 N3 1.633(2) . ?
N1 H1A 0.91(3) . ?
N1 H1B 0.73(3) . ?
N3 H3A 0.81(3) . ?
N3 H3B 0.89(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
O1 Cs1 S2 174.05(3) 3_666 2_556 ?
O1 Cs1 S2 90.39(3) . 2_556 ?
O1 Cs1 O1 84.07(4) . 3_666 ?
O1 Cs1 O2 100.24(4) 3_666 2_656 ?
O1 Cs1 O2 114.79(4) . 2_656 ?
O1 Cs1 O3 157.65(4) 3_666 2_556 ?
O1 Cs1 O3 98.58(4) . 2_556 ?
O1 Cs1 O3 131.02(4) . 3_566 ?
O1 Cs1 O4 157.75(5) 3_666 2_556 ?
O1 Cs1 O4 79.84(4) . 2_556 ?
O1 Cs1 O4 83.64(4) 3_666 4_565 ?
O1 Cs1 O4 64.33(5) . 4_565 ?
O1 Cs1 N1 39.66(4) . . ?
O1 Cs1 N1 86.92(5) 3_666 4_575 ?
O1 Cs1 N1 116.08(4) 3_666 . ?
O1 Cs1 N1 161.24(5) . 4_575 ?
O1 Cs1 N2 83.74(4) . 2_656 ?
O1 Cs1 N2 67.94(4) 3_666 2_656 ?
O1 Cs1 N3 126.58(4) 3_666 3_566 ?
O1 Cs1 N3 141.39(5) . 3_566 ?
O2 Cs1 S2 80.08(3) 2_656 2_556 ?
O2 Cs1 O3 58.39(4) 2_656 2_556 ?
O2 Cs1 N1 50.90(4) 2_656 4_575 ?
O2 Cs1 N1 85.55(4) 2_656 . ?
O2 Cs1 N3 85.12(4) 2_656 3_566 ?
O3 Cs1 S2 93.31(3) 3_566 2_556 ?
O3 Cs1 S2 21.71(2) 2_556 2_556 ?
O3 Cs1 O1 91.97(4) 3_566 3_666 ?
O3 Cs1 O2 113.96(4) 3_566 2_656 ?
O3 Cs1 O3 102.51(4) 3_566 2_556 ?
O3 Cs1 O4 66.71(4) 3_566 4_565 ?
O3 Cs1 O4 87.14(5) 3_566 2_556 ?
O3 Cs1 N1 83.77(4) 2_556 4_575 ?
O3 Cs1 N1 143.10(5) 3_566 . ?
O3 Cs1 N1 59.96(4) 2_556 . ?
O3 Cs1 N1 65.60(4) 3_566 4_575 ?
O3 Cs1 N2 139.10(4) 3_566 2_656 ?
O3 Cs1 N3 62.67(4) 2_556 3_566 ?
O3 Cs1 N3 40.73(4) 3_566 3_566 ?
O4 Cs1 S2 20.46(3) 2_556 2_556 ?
O4 Cs1 S2 95.95(3) 4_565 2_556 ?
O4 Cs1 O2 175.98(4) 4_565 2_656 ?
O4 Cs1 O2 100.42(4) 2_556 2_656 ?
O4 Cs1 O3 42.04(4) 2_556 2_556 ?
O4 Cs1 O3 117.63(4) 4_565 2_556 ?
O4 Cs1 O4 75.59(4) 4_565 2_556 ?
O4 Cs1 N1 130.89(5) 4_565 4_575 ?
O4 Cs1 N1 57.68(5) 2_556 . ?
O4 Cs1 N1 112.69(5) 2_556 4_575 ?
O4 Cs1 N1 91.80(4) 4_565 . ?
O4 Cs1 N2 139.38(4) 4_565 2_656 ?
O4 Cs1 N2 124.78(4) 2_556 2_656 ?
O4 Cs1 N3 63.59(5) 2_556 3_566 ?
O4 Cs1 N3 93.44(4) 4_565 3_566 ?
N1 Cs1 S2 57.98(3) . 2_556 ?
N1 Cs1 S2 97.75(4) 4_575 2_556 ?
N1 Cs1 N1 134.78(5) 4_575 . ?
N1 Cs1 N3 55.78(5) 4_575 3_566 ?
N2 Cs1 S2 109.36(3) 2_656 2_556 ?
N2 Cs1 O2 42.75(4) 2_656 2_656 ?
N2 Cs1 O3 90.19(4) 2_656 2_556 ?
N2 Cs1 N1 76.57(4) 2_656 . ?
N2 Cs1 N1 77.63(4) 2_656 4_575 ?
N2 Cs1 N3 126.63(4) 2_656 3_566 ?
N3 Cs1 S2 59.36(4) 3_566 2_556 ?
N3 Cs1 N1 117.33(5) 3_566 . ?
Cs1 S1 Cs1 69.761(12) 3_666 . ?
Cs1 S1 Cs1 154.346(14) 2_646 . ?
Cs1 S1 Cs1 85.389(13) 2_646 3_666 ?
O1 S1 Cs1 122.15(7) . 2_646 ?
O1 S1 Cs1 42.79(8) . 3_666 ?
O1 S1 Cs1 39.50(7) . . ?
O1 S1 O2 116.59(11) . . ?
O1 S1 N1 105.07(11) . . ?
O1 S1 N2 112.25(9) . . ?
O2 S1 Cs1 112.97(7) . . ?
O2 S1 Cs1 52.89(6) . 2_646 ?
O2 S1 Cs1 77.47(7) . 3_666 ?
O2 S1 N1 105.49(11) . . ?
O2 S1 N2 105.50(9) . . ?
N1 S1 Cs1 68.31(8) . . ?
N1 S1 Cs1 135.32(8) . 3_666 ?
N1 S1 Cs1 132.73(8) . 2_646 ?
N2 S1 Cs1 54.19(6) . 2_646 ?
N2 S1 Cs1 109.92(6) . 3_666 ?
N2 S1 Cs1 140.01(6) . . ?
N2 S1 N1 111.86(10) . . ?
Cs1 S2 Cs1 85.993(15) 2_546 3_566 ?
O3 S2 Cs1 40.73(6) . 3_566 ?
O3 S2 Cs1 66.31(7) . 2_546 ?
O3 S2 N2 111.71(9) . . ?
O3 S2 N3 105.70(10) . . ?
O4 S2 Cs1 119.53(7) . 3_566 ?
O4 S2 Cs1 50.59(7) . 2_546 ?
O4 S2 O3 116.36(10) . . ?
O4 S2 N2 106.42(9) . . ?
O4 S2 N3 105.25(11) . . ?
N2 S2 Cs1 120.43(6) . 2_546 ?
N2 S2 Cs1 133.32(6) . 3_566 ?
N2 S2 N3 111.26(10) . . ?
N3 S2 Cs1 65.68(8) . 3_566 ?
N3 S2 Cs1 126.97(8) . 2_546 ?
Cs1 O1 Cs1 95.93(4) . 3_666 ?
S1 O1 Cs1 123.48(9) . . ?
S1 O1 Cs1 119.10(10) . 3_666 ?
S1 O2 Cs1 106.76(7) . 2_646 ?
Cs1 O3 Cs1 108.36(5) 3_566 2_546 ?
S2 O3 Cs1 121.88(8) . 3_566 ?
S2 O3 Cs1 91.98(7) . 2_546 ?
Cs1 O4 Cs1 104.41(4) 4_566 2_546 ?
S2 O4 Cs1 108.95(9) . 2_546 ?
S2 O4 Cs1 146.14(10) . 4_566 ?
Cs1 N1 Cs1 93.91(4) 4_576 . ?
Cs1 N1 H1A 58.0(18) 4_576 . ?
Cs1 N1 H1A 150.2(18) . . ?
Cs1 N1 H1B 83(2) . . ?
Cs1 N1 H1B 105(2) 4_576 . ?
H1A N1 H1B 112(3) . . ?
S1 N1 Cs1 147.84(11) . 4_576 ?
S1 N1 Cs1 88.24(8) . . ?
S1 N1 H1A 110.1(18) . . ?
S1 N1 H1B 107(2) . . ?
S1 N2 Cs1 102.95(7) . 2_646 ?
S1 N2 S2 117.97(9) . . ?
S2 N2 Cs1 134.87(8) . 2_646 ?
Cs1 N3 H3A 75(2) 3_566 . ?
Cs1 N3 H3B 154(2) 3_566 . ?
S2 N3 Cs1 90.78(9) . 3_566 ?
S2 N3 H3A 116(2) . . ?
S2 N3 H3B 109(2) . . ?
H3A N3 H3B 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs1 S1 O1 Cs1 -155.70(5) 2_646 . . . ?
Cs1 S1 O1 Cs1 -35.04(12) 2_646 . . 3_666 ?
Cs1 S1 O1 Cs1 120.66(14) . . . 3_666 ?
Cs1 S1 O1 Cs1 -120.66(14) 3_666 . . . ?
Cs1 S1 O2 Cs1 -93.72(6) 3_666 . . 2_646 ?
Cs1 S1 O2 Cs1 -155.09(3) . . . 2_646 ?
Cs1 S1 N1 Cs1 -73.3(2) 3_666 . . 4_576 ?
Cs1 S1 N1 Cs1 -94.56(19) . . . 4_576 ?
Cs1 S1 N1 Cs1 67.8(2) 2_646 . . 4_576 ?
Cs1 S1 N1 Cs1 162.40(5) 2_646 . . . ?
Cs1 S1 N1 Cs1 21.29(12) 3_666 . . . ?
Cs1 S1 N2 Cs1 68.48(5) 3_666 . . 2_646 ?
Cs1 S1 N2 Cs1 150.40(5) . . . 2_646 ?
Cs1 S1 N2 S2 -160.37(14) 2_646 . . . ?
Cs1 S1 N2 S2 -91.89(10) 3_666 . . . ?
Cs1 S1 N2 S2 -9.97(18) . . . . ?
Cs1 S2 O3 Cs1 -113.11(9) 2_546 . . 3_566 ?
Cs1 S2 O3 Cs1 113.11(9) 3_566 . . 2_546 ?
Cs1 S2 O4 Cs1 -169.7(2) 2_546 . . 4_566 ?
Cs1 S2 O4 Cs1 -55.29(9) 3_566 . . 2_546 ?
Cs1 S2 O4 Cs1 135.01(13) 3_566 . . 4_566 ?
Cs1 S2 N2 Cs1 -156.16(5) 3_566 . . 2_646 ?
Cs1 S2 N2 Cs1 87.58(11) 2_546 . . 2_646 ?
Cs1 S2 N2 S1 -119.94(9) 2_546 . . . ?
Cs1 S2 N2 S1 -3.68(16) 3_566 . . . ?
Cs1 S2 N3 Cs1 64.14(9) 2_546 . . 3_566 ?
O1 S1 O2 Cs1 -111.56(9) . . . 2_646 ?
O1 S1 N1 Cs1 -14.75(9) . . . . ?
O1 S1 N1 Cs1 -109.30(19) . . . 4_576 ?
O1 S1 N2 Cs1 114.44(9) . . . 2_646 ?
O1 S1 N2 S2 -45.93(15) . . . . ?
O2 S1 O1 Cs1 -94.54(12) . . . . ?
O2 S1 O1 Cs1 26.12(13) . . . 3_666 ?
O2 S1 N1 Cs1 14.4(2) . . . 4_576 ?
O2 S1 N1 Cs1 109.01(8) . . . . ?
O2 S1 N2 Cs1 -13.54(10) . . . 2_646 ?
O2 S1 N2 S2 -173.91(11) . . . . ?
O3 S2 O4 Cs1 -9.02(12) . . . 2_546 ?
O3 S2 O4 Cs1 -178.72(14) . . . 4_566 ?
O3 S2 N2 Cs1 162.06(10) . . . 2_646 ?
O3 S2 N2 S1 -45.46(14) . . . . ?
O3 S2 N3 Cs1 -7.76(9) . . . 3_566 ?
O4 S2 O3 Cs1 7.60(10) . . . 2_546 ?
O4 S2 O3 Cs1 -105.51(11) . . . 3_566 ?
O4 S2 N2 Cs1 34.06(14) . . . 2_646 ?
O4 S2 N2 S1 -173.46(11) . . . . ?
O4 S2 N3 Cs1 115.94(8) . . . 3_566 ?
N1 S1 O1 Cs1 21.83(14) . . . . ?
N1 S1 O1 Cs1 142.48(10) . . . 3_666 ?
N1 S1 O2 Cs1 132.31(9) . . . 2_646 ?
N1 S1 N2 Cs1 -127.74(10) . . . 2_646 ?
N1 S1 N2 S2 71.90(14) . . . . ?
N2 S1 O1 Cs1 -95.73(11) . . . 3_666 ?
N2 S1 O1 Cs1 143.61(9) . . . . ?
N2 S1 O2 Cs1 13.77(10) . . . 2_646 ?
N2 S1 N1 Cs1 -136.79(7) . . . . ?
N2 S1 N1 Cs1 128.65(17) . . . 4_576 ?
N2 S2 O3 Cs1 -114.87(7) . . . 2_546 ?
N2 S2 O3 Cs1 132.01(9) . . . 3_566 ?
N2 S2 O4 Cs1 -53.52(18) . . . 4_566 ?
N2 S2 O4 Cs1 116.18(8) . . . 2_546 ?
N2 S2 N3 Cs1 -129.20(7) . . . 3_566 ?
N3 S2 O3 Cs1 123.98(9) . . . 2_546 ?
N3 S2 O3 Cs1 10.87(13) . . . 3_566 ?
N3 S2 O4 Cs1 -125.65(10) . . . 2_546 ?
N3 S2 O4 Cs1 64.65(19) . . . 4_566 ?
N3 S2 N2 Cs1 -80.08(13) . . . 2_646 ?
N3 S2 N2 S1 72.40(15) . . . . ?

_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_q22222222_0m
_database_code_depnum_ccdc_archive 'CCDC 2474177'
loop_
_audit_author_name
_audit_author_address
'yuchen yan'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-07-20 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 K N3 O4 S2'
_chemical_formula_sum            'H4 K N3 O4 S2'
_chemical_formula_weight         213.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2802(9)
_cell_length_b                   5.7996(6)
_cell_length_c                   11.9676(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.619(4)
_cell_angle_gamma                90
_cell_volume                     642.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.5748
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1511 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.6533.
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    2.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                1296
_reflns_number_total             1484
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.025(3)
_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   1.135
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.135
_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)+(0.0259P)²+0.1557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
K001 K 1.10371(4) 0.63414(10) 0.67616(4) 0.03366(17) Uani 1 1 d . . . . .
S002 S 0.54263(5) 0.71131(8) 0.63856(4) 0.02096(16) Uani 1 1 d . . . . .
S003 S 0.75682(5) 0.79595(8) 0.49360(4) 0.02136(16) Uani 1 1 d . . . . .
O004 O 0.38756(14) 0.7205(3) 0.63008(13) 0.0304(4) Uani 1 1 d . . . . .
O005 O 0.76337(17) 0.7994(3) 0.37417(12) 0.0317(4) Uani 1 1 d . . . . .
O006 O 0.61399(16) 0.8597(3) 0.72219(13) 0.0346(4) Uani 1 1 d . . . . .
O007 O 0.84976(15) 0.6305(3) 0.55243(13) 0.0331(4) Uani 1 1 d . . . . .
N008 N 0.59158(17) 0.7600(3) 0.51623(13) 0.0223(3) Uani 1 1 d . . . . .
N009 N 0.5831(2) 0.4480(3) 0.67879(16) 0.0268(4) Uani 1 1 d . . . . .
N00A N 0.8127(2) 1.0496(4) 0.53678(18) 0.0316(4) Uani 1 1 d . . . . .
H00A H 0.666(3) 0.428(5) 0.685(2) 0.041(8) Uiso 1 1 d . . . . .
H00C H 0.831(3) 1.051(5) 0.605(3) 0.043(8) Uiso 1 1 d . . . . .
H00B H 0.551(3) 0.365(5) 0.627(2) 0.031(7) Uiso 1 1 d . . . . .
H00D H 0.760(3) 1.137(5) 0.510(2) 0.041(8) Uiso 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
K001 K001 4.2776(7) 2_756 ?
K001 S002 3.6270(7) 2_646 ?
K001 S003 3.5152(7) 3_766 ?
K001 O004 3.3338(16) 2_646 ?
K001 O004 2.7708(15) 1_655 ?
K001 O005 2.7416(16) 4_676 ?
K001 O005 2.8810(16) 3_766 ?
K001 O006 2.8993(16) 2_646 ?
K001 O007 2.7031(15) . ?
K001 O007 3.1899(17) 3_766 ?
K001 N009 3.1163(19) 2_656 ?
K001 N00A 3.273(2) 3_776 ?
S002 O004 1.4372(14) . ?
S002 O006 1.4481(15) . ?
S002 N008 1.5853(17) . ?
S002 N009 1.6375(19) . ?
S003 O005 1.4345(15) . ?
S003 O007 1.4434(14) . ?
S003 N008 1.5877(17) . ?
S003 N00A 1.633(2) . ?
N009 H00A 0.78(3) . ?
N009 H00B 0.82(3) . ?
N00A H00C 0.82(3) . ?
N00A H00D 0.76(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
S002 K001 K001 117.27(2) 2_646 2_756 ?
S003 K001 K001 118.201(19) 3_766 2_756 ?
S003 K001 S002 92.252(19) 3_766 2_646 ?
O004 K001 K001 102.33(3) 2_646 2_756 ?
O004 K001 K001 51.18(3) 1_655 2_756 ?
O004 K001 S002 23.34(2) 2_646 2_646 ?
O004 K001 S002 129.89(4) 1_655 2_646 ?
O004 K001 S003 67.91(3) 1_655 3_766 ?
O004 K001 S003 84.13(3) 2_646 3_766 ?
O004 K001 O004 106.67(4) 1_655 2_646 ?
O004 K001 O005 72.01(5) 1_655 3_766 ?
O004 K001 O006 151.54(5) 1_655 2_646 ?
O004 K001 O007 74.60(4) 1_655 3_766 ?
O004 K001 N009 125.06(5) 1_655 2_656 ?
O004 K001 N00A 57.90(5) 1_655 3_776 ?
O005 K001 K001 114.15(4) 3_766 2_756 ?
O005 K001 K001 41.69(3) 4_676 2_756 ?
O005 K001 S002 76.67(3) 4_676 2_646 ?
O005 K001 S002 73.71(3) 3_766 2_646 ?
O005 K001 S003 113.62(4) 4_676 3_766 ?
O005 K001 S003 23.33(3) 3_766 3_766 ?
O005 K001 O004 71.21(5) 4_676 1_655 ?
O005 K001 O004 61.67(4) 3_766 2_646 ?
O005 K001 O004 60.78(4) 4_676 2_646 ?
O005 K001 O005 95.06(4) 4_676 3_766 ?
O005 K001 O006 93.87(5) 4_676 2_646 ?
O005 K001 O006 85.84(5) 3_766 2_646 ?
O005 K001 O007 135.55(4) 4_676 3_766 ?
O005 K001 O007 46.98(4) 3_766 3_766 ?
O005 K001 N009 152.47(5) 3_766 2_656 ?
O005 K001 N009 74.08(5) 4_676 2_656 ?
O005 K001 N00A 101.58(5) 3_766 3_776 ?
O005 K001 N00A 116.90(5) 4_676 3_776 ?
O006 K001 K001 129.78(4) 2_646 2_756 ?
O006 K001 S002 22.26(3) 2_646 2_646 ?
O006 K001 S003 98.32(4) 2_646 3_766 ?
O006 K001 O004 45.58(4) 2_646 2_646 ?
O006 K001 O007 103.37(5) 2_646 3_766 ?
O006 K001 N009 70.14(5) 2_646 2_656 ?
O006 K001 N00A 147.16(5) 2_646 3_776 ?
O007 K001 K001 137.75(4) . 2_756 ?
O007 K001 K001 124.32(3) 3_766 2_756 ?
O007 K001 S002 89.00(4) . 2_646 ?
O007 K001 S002 105.97(3) 3_766 2_646 ?
O007 K001 S003 24.24(3) 3_766 3_766 ?
O007 K001 S003 91.03(4) . 3_766 ?
O007 K001 O004 104.57(4) 3_766 2_646 ?
O007 K001 O004 110.95(4) . 2_646 ?
O007 K001 O004 134.37(5) . 1_655 ?
O007 K001 O005 104.40(5) . 3_766 ?
O007 K001 O005 151.59(5) . 4_676 ?
O007 K001 O006 67.61(5) . 2_646 ?
O007 K001 O007 71.76(5) . 3_766 ?
O007 K001 N009 79.24(5) . 2_656 ?
O007 K001 N00A 79.58(5) . 3_776 ?
O007 K001 N00A 63.28(5) 3_766 3_776 ?
N009 K001 K001 74.62(4) 2_656 2_756 ?
N009 K001 S002 79.14(4) 2_656 2_646 ?
N009 K001 S003 167.03(4) 2_656 3_766 ?
N009 K001 O004 91.31(5) 2_656 2_646 ?
N009 K001 O007 150.34(5) 2_656 3_766 ?
N009 K001 N00A 105.90(6) 2_656 3_776 ?
N00A K001 K001 76.48(4) 3_776 2_756 ?
N00A K001 S002 166.25(4) 3_776 2_646 ?
N00A K001 S003 80.42(4) 3_776 3_766 ?
N00A K001 O004 161.51(5) 3_776 2_646 ?
O004 S002 K001 66.81(6) . 2_656 ?
O004 S002 O006 116.04(9) . . ?
O004 S002 N008 105.79(9) . . ?
O004 S002 N009 105.38(10) . . ?
O006 S002 K001 49.33(6) . 2_656 ?
O006 S002 N008 112.78(9) . . ?
O006 S002 N009 105.34(10) . . ?
N008 S002 K001 125.76(6) . 2_656 ?
N008 S002 N009 111.34(9) . . ?
N009 S002 K001 122.58(7) . 2_656 ?
O005 S003 K001 52.68(6) . 3_766 ?
O005 S003 O007 115.70(9) . . ?
O005 S003 N008 105.90(9) . . ?
O005 S003 N00A 105.68(10) . . ?
O007 S003 K001 65.15(7) . 3_766 ?
O007 S003 N008 112.54(9) . . ?
O007 S003 N00A 106.04(11) . . ?
N008 S003 K001 113.59(6) . 3_766 ?
N008 S003 N00A 110.80(10) . . ?
N00A S003 K001 134.52(7) . 3_766 ?
K001 O004 K001 88.47(4) 1_455 2_656 ?
S002 O004 K001 159.96(9) . 1_455 ?
S002 O004 K001 89.85(7) . 2_656 ?
K001 O005 K001 99.04(5) 4_575 3_766 ?
S003 O005 K001 143.95(9) . 4_575 ?
S003 O005 K001 103.99(8) . 3_766 ?
S002 O006 K001 108.41(8) . 2_656 ?
K001 O007 K001 108.24(5) . 3_766 ?
S003 O007 K001 90.61(7) . 3_766 ?
S003 O007 K001 137.36(9) . . ?
S002 N008 S003 121.14(10) . . ?
K001 N009 H00A 116(2) 2_646 . ?
K001 N009 H00B 83.5(18) 2_646 . ?
S002 N009 K001 125.69(9) . 2_646 ?
S002 N009 H00A 112(2) . . ?
S002 N009 H00B 105.2(18) . . ?
H00A N009 H00B 107(3) . . ?
K001 N00A H00C 136(2) 3_776 . ?
K001 N00A H00D 59(2) 3_776 . ?
S003 N00A K001 110.16(10) . 3_776 ?
S003 N00A H00C 111(2) . . ?
S003 N00A H00D 107(2) . . ?
H00C N00A H00D 120(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K001 S002 O004 K001 -85.1(3) 2_656 . . 1_455 ?
K001 S002 N008 S003 99.63(11) 2_656 . . . ?
K001 S002 N009 K001 42.76(14) 2_656 . . 2_646 ?
K001 S003 O005 K001 128.14(18) 3_766 . . 4_575 ?
K001 S003 O007 K001 118.27(13) 3_766 . . . ?
K001 S003 N008 S002 115.52(10) 3_766 . . . ?
K001 S003 N00A K001 52.45(15) 3_766 . . 3_776 ?
O004 S002 O006 K001 -3.92(12) . . . 2_656 ?
O004 S002 N008 S003 172.14(11) . . . . ?
O004 S002 N009 K001 -29.25(13) . . . 2_646 ?
O005 S003 O007 K001 102.91(14) . . . . ?
O005 S003 O007 K001 -15.36(10) . . . 3_766 ?
O005 S003 N008 S002 171.22(11) . . . . ?
O005 S003 N00A K001 -0.17(12) . . . 3_776 ?
O006 S002 O004 K001 3.23(10) . . . 2_656 ?
O006 S002 O004 K001 -81.9(3) . . . 1_455 ?
O006 S002 N008 S003 44.28(14) . . . . ?
O006 S002 N009 K001 93.95(12) . . . 2_646 ?
O007 S003 O005 K001 145.73(14) . . . 4_575 ?
O007 S003 O005 K001 17.59(11) . . . 3_766 ?
O007 S003 N008 S002 43.89(15) . . . . ?
O007 S003 N00A K001 123.15(9) . . . 3_776 ?
N008 S002 O004 K001 152.2(3) . . . 1_455 ?
N008 S002 O004 K001 -122.65(7) . . . 2_656 ?
N008 S002 O006 K001 118.34(8) . . . 2_656 ?
N008 S002 N009 K001 -143.48(10) . . . 2_646 ?
N008 S003 O005 K001 -107.82(8) . . . 3_766 ?
N008 S003 O005 K001 20.32(17) . . . 4_575 ?
N008 S003 O007 K001 106.58(8) . . . 3_766 ?
N008 S003 O007 K001 -135.16(12) . . . . ?
N008 S003 N00A K001 -114.44(9) . . . 3_776 ?
N009 S002 O004 K001 34.2(3) . . . 1_455 ?
N009 S002 O004 K001 119.32(8) . . . 2_656 ?
N009 S002 O006 K001 -120.03(9) . . . 2_656 ?
N009 S002 N008 S003 -73.89(14) . . . . ?
N00A S003 O005 K001 -97.30(17) . . . 4_575 ?
N00A S003 O005 K001 134.57(9) . . . 3_766 ?
N00A S003 O007 K001 -132.13(8) . . . 3_766 ?
N00A S003 O007 K001 -13.86(16) . . . . ?
N00A S003 N008 S002 -74.65(15) . . . . ?

_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_rbso
_database_code_depnum_ccdc_archive 'CCDC 2474178'
loop_
_audit_author_name
_audit_author_address
'yuchen yan'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-07-20 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 N3 O4 Rb S2'
_chemical_formula_sum            'H4 N3 O4 Rb S2'
_chemical_formula_weight         259.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6096(17)
_cell_length_b                   5.7879(10)
_cell_length_c                   12.217(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.418(7)
_cell_angle_gamma                90
_cell_volume                     677.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2379
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.040
_cell_measurement_theta_min      2.602
_shelx_estimated_absorpt_T_max   0.506
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    7.885
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.7154.
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    2.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                1284
_reflns_number_total             1566
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0038(7)
_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   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.044
_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)+(0.0270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Rb1 Rb 0.60252(3) 0.85320(7) 0.17208(3) 0.03321(15) Uani 1 1 d . . . . .
H1A H 0.757(5) 1.157(8) 0.515(4) 0.045(14) Uiso 1 1 d . . . . .
H3A H 0.552(4) 0.358(6) 0.622(3) 0.018(9) Uiso 1 1 d . . . . .
S1 S 0.74940(9) 0.79563(15) 0.49601(6) 0.0247(2) Uani 1 1 d . . . . .
S2 S 0.54618(8) 0.70966(15) 0.63844(6) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.7555(3) 0.8051(4) 0.37915(18) 0.0353(6) Uani 1 1 d . . . . .
O2 O 0.8383(3) 0.6271(4) 0.5520(2) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.6190(3) 0.8538(5) 0.7203(2) 0.0395(7) Uani 1 1 d . . . . .
O4 O 0.3963(2) 0.7194(4) 0.6318(2) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.8049(4) 1.0477(6) 0.5402(3) 0.0374(8) Uani 1 1 d . . . . .
H1B H 0.828(5) 1.040(8) 0.603(4) 0.052(14) Uiso 1 1 d . . . . .
N2 N 0.5893(3) 0.7602(5) 0.5179(2) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.5852(3) 0.4446(5) 0.6752(2) 0.0281(7) Uani 1 1 d . . . . .
H3B H 0.667(5) 0.424(8) 0.690(4) 0.055(15) Uiso 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
Rb1 S1 3.6400(10) 2_655 ?
Rb1 S2 3.7831(10) 3_676 ?
Rb1 O1 2.840(2) . ?
Rb1 O1 3.528(3) 2_645 ?
Rb1 O1 3.038(3) 2_655 ?
Rb1 O2 3.251(3) 2_655 ?
Rb1 O2 2.835(2) 4_575 ?
Rb1 O3 3.093(3) 3_676 ?
Rb1 O4 3.443(3) 3_676 ?
Rb1 O4 2.933(2) 4_675 ?
Rb1 N1 3.316(4) 2_645 ?
Rb1 N3 3.198(3) 3_666 ?
S1 O1 1.434(2) . ?
S1 O2 1.435(2) . ?
S1 N1 1.631(3) . ?
S1 N2 1.595(3) . ?
S2 O3 1.442(3) . ?
S2 O4 1.438(2) . ?
S2 N2 1.587(3) . ?
S2 N3 1.634(3) . ?
N1 H1A 0.83(4) . ?
N1 H1B 0.78(5) . ?
N3 H3A 0.86(4) . ?
N3 H3B 0.80(5) . ?

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
S1 Rb1 S2 93.28(2) 2_655 3_676 ?
O1 Rb1 S1 111.92(6) . 2_655 ?
O1 Rb1 S1 22.58(4) 2_655 2_655 ?
O1 Rb1 S1 111.05(4) 2_645 2_655 ?
O1 Rb1 S2 75.34(5) 2_655 3_676 ?
O1 Rb1 S2 73.41(5) . 3_676 ?
O1 Rb1 S2 151.56(4) 2_645 3_676 ?
O1 Rb1 O1 93.32(6) . 2_655 ?
O1 Rb1 O1 123.50(8) 2_655 2_645 ?
O1 Rb1 O1 83.64(7) . 2_645 ?
O1 Rb1 O2 133.28(7) . 2_655 ?
O1 Rb1 O2 45.26(6) 2_655 2_655 ?
O1 Rb1 O3 90.06(7) . 3_676 ?
O1 Rb1 O3 87.14(7) 2_655 3_676 ?
O1 Rb1 O4 72.32(7) . 4_675 ?
O1 Rb1 O4 58.46(6) . 3_676 ?
O1 Rb1 O4 63.07(6) 2_655 3_676 ?
O1 Rb1 N1 119.52(8) . 2_645 ?
O1 Rb1 N1 98.41(8) 2_655 2_645 ?
O1 Rb1 N3 150.10(7) 2_655 3_666 ?
O1 Rb1 N3 72.79(8) . 3_666 ?
O2 Rb1 S1 23.16(4) 2_655 2_655 ?
O2 Rb1 S1 93.05(6) 4_575 2_655 ?
O2 Rb1 S2 85.66(5) 4_575 3_676 ?
O2 Rb1 S2 106.74(5) 2_655 3_676 ?
O2 Rb1 O1 106.70(7) 4_575 2_645 ?
O2 Rb1 O1 147.82(8) 4_575 . ?
O2 Rb1 O1 104.91(7) 4_575 2_655 ?
O2 Rb1 O1 101.18(6) 2_655 2_645 ?
O2 Rb1 O2 75.68(8) 4_575 2_655 ?
O2 Rb1 O3 65.14(7) 4_575 3_676 ?
O2 Rb1 O4 104.13(6) 2_655 3_676 ?
O2 Rb1 O4 106.62(7) 4_575 3_676 ?
O2 Rb1 O4 138.96(7) 4_575 4_675 ?
O2 Rb1 N1 61.76(8) 2_655 2_645 ?
O2 Rb1 N1 84.28(9) 4_575 2_645 ?
O2 Rb1 N3 78.50(8) 4_575 3_666 ?
O3 Rb1 S1 99.54(6) 3_676 2_655 ?
O3 Rb1 S2 21.32(5) 3_676 3_676 ?
O3 Rb1 O1 148.93(7) 3_676 2_645 ?
O3 Rb1 O2 105.15(7) 3_676 2_655 ?
O3 Rb1 O4 43.60(6) 3_676 3_676 ?
O3 Rb1 N1 149.27(8) 3_676 2_645 ?
O3 Rb1 N3 67.04(8) 3_676 3_666 ?
O4 Rb1 S1 84.64(5) 3_676 2_655 ?
O4 Rb1 S1 65.36(5) 4_675 2_655 ?
O4 Rb1 S2 127.75(5) 4_675 3_676 ?
O4 Rb1 S2 22.32(4) 3_676 3_676 ?
O4 Rb1 O1 142.08(6) 3_676 2_645 ?
O4 Rb1 O1 68.63(7) 4_675 2_655 ?
O4 Rb1 O1 56.71(7) 4_675 2_645 ?
O4 Rb1 O2 72.28(7) 4_675 2_655 ?
O4 Rb1 O3 148.51(7) 4_675 3_676 ?
O4 Rb1 O4 105.54(6) 4_675 3_676 ?
O4 Rb1 N1 58.19(9) 4_675 2_645 ?
O4 Rb1 N3 127.89(8) 4_675 3_666 ?
N1 Rb1 S1 78.11(6) 2_645 2_655 ?
N1 Rb1 S2 166.36(6) 2_645 3_676 ?
N1 Rb1 O1 41.51(7) 2_645 2_645 ?
N1 Rb1 O4 160.13(8) 2_645 3_676 ?
N3 Rb1 S1 166.18(6) 3_666 2_655 ?
N3 Rb1 S2 75.33(6) 3_666 3_676 ?
N3 Rb1 O1 82.07(7) 3_666 2_645 ?
N3 Rb1 O2 153.80(7) 3_666 2_655 ?
N3 Rb1 O4 87.31(7) 3_666 3_676 ?
N3 Rb1 N1 111.48(9) 3_666 2_645 ?
Rb1 S1 Rb1 78.35(2) 2_645 4_676 ?
O1 S1 Rb1 54.39(10) . 2_645 ?
O1 S1 Rb1 116.66(11) . 4_676 ?
O1 S1 O2 115.60(16) . . ?
O1 S1 N1 104.92(18) . . ?
O1 S1 N2 106.61(15) . . ?
O2 S1 Rb1 30.86(11) . 4_676 ?
O2 S1 Rb1 63.03(11) . 2_645 ?
O2 S1 N1 106.4(2) . . ?
O2 S1 N2 112.27(15) . . ?
N1 S1 Rb1 76.74(16) . 4_676 ?
N1 S1 Rb1 133.15(13) . 2_645 ?
N2 S1 Rb1 132.57(10) . 4_676 ?
N2 S1 Rb1 115.35(11) . 2_645 ?
N2 S1 N1 110.78(17) . . ?
O3 S2 Rb1 51.27(11) . 3_676 ?
O3 S2 N2 112.93(15) . . ?
O3 S2 N3 105.29(16) . . ?
O4 S2 Rb1 65.41(11) . 3_676 ?
O4 S2 O3 116.54(16) . . ?
O4 S2 N2 105.84(15) . . ?
O4 S2 N3 105.07(16) . . ?
N2 S2 Rb1 125.62(11) . 3_676 ?
N2 S2 N3 110.93(16) . . ?
N3 S2 Rb1 123.31(11) . 3_676 ?
Rb1 O1 Rb1 86.25(6) . 2_655 ?
Rb1 O1 Rb1 96.35(7) . 2_645 ?
Rb1 O1 Rb1 123.50(8) 2_645 2_655 ?
S1 O1 Rb1 103.04(12) . 2_645 ?
S1 O1 Rb1 104.90(12) . 2_655 ?
S1 O1 Rb1 146.32(15) . . ?
Rb1 O2 Rb1 104.32(8) 4_676 2_645 ?
S1 O2 Rb1 93.81(11) . 2_645 ?
S1 O2 Rb1 134.09(15) . 4_676 ?
S2 O3 Rb1 107.40(14) . 3_676 ?
Rb1 O4 Rb1 86.44(6) 4_576 3_676 ?
S2 O4 Rb1 92.27(11) . 3_676 ?
S2 O4 Rb1 163.37(16) . 4_576 ?
Rb1 N1 H1A 58(3) 2_655 . ?
Rb1 N1 H1B 136(3) 2_655 . ?
H1A N1 H1B 121(5) . . ?
S1 N1 Rb1 108.59(17) . 2_655 ?
S1 N1 H1A 113(3) . . ?
S1 N1 H1B 110(4) . . ?
S2 N2 S1 120.23(16) . . ?
Rb1 N3 H3A 86(2) 3_666 . ?
Rb1 N3 H3B 112(3) 3_666 . ?
H3A N3 H3B 113(4) . . ?
S2 N3 Rb1 122.60(15) . 3_666 ?
S2 N3 H3A 106(2) . . ?
S2 N3 H3B 114(4) . . ?

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
Rb1 S1 O1 Rb1 123.5(3) 2_645 . . . ?
Rb1 S1 O1 Rb1 173.9(2) 4_676 . . . ?
Rb1 S1 O1 Rb1 -130.38(14) 2_645 . . 2_655 ?
Rb1 S1 O1 Rb1 50.39(12) 4_676 . . 2_645 ?
Rb1 S1 O1 Rb1 -79.99(10) 4_676 . . 2_655 ?
Rb1 S1 O2 Rb1 -114.2(2) 4_676 . . 2_645 ?
Rb1 S1 O2 Rb1 114.2(2) 2_645 . . 4_676 ?
Rb1 S1 N1 Rb1 111.83(13) 4_676 . . 2_655 ?
Rb1 S1 N1 Rb1 52.2(3) 2_645 . . 2_655 ?
Rb1 S1 N2 S2 114.16(17) 2_645 . . . ?
Rb1 S1 N2 S2 16.6(3) 4_676 . . . ?
Rb1 S2 O4 Rb1 -85.2(5) 3_676 . . 4_576 ?
Rb1 S2 N2 S1 101.33(18) 3_676 . . . ?
Rb1 S2 N3 Rb1 38.8(2) 3_676 . . 3_666 ?
O1 S1 O2 Rb1 -14.50(16) . . . 2_645 ?
O1 S1 O2 Rb1 99.7(2) . . . 4_676 ?
O1 S1 N1 Rb1 -2.6(2) . . . 2_655 ?
O1 S1 N2 S2 172.09(19) . . . . ?
O2 S1 O1 Rb1 -114.45(14) . . . 2_655 ?
O2 S1 O1 Rb1 15.93(18) . . . 2_645 ?
O2 S1 O1 Rb1 139.5(2) . . . . ?
O2 S1 N1 Rb1 120.36(16) . . . 2_655 ?
O2 S1 N2 S2 44.5(2) . . . . ?
O3 S2 O4 Rb1 -81.1(6) . . . 4_576 ?
O3 S2 O4 Rb1 4.05(17) . . . 3_676 ?
O3 S2 N2 S1 43.5(2) . . . . ?
O3 S2 N3 Rb1 92.15(18) . . . 3_666 ?
O4 S2 O3 Rb1 -4.73(19) . . . 3_676 ?
O4 S2 N2 S1 172.14(19) . . . . ?
O4 S2 N3 Rb1 -31.4(2) . . . 3_666 ?
N1 S1 O1 Rb1 -103.7(3) . . . . ?
N1 S1 O1 Rb1 132.81(16) . . . 2_645 ?
N1 S1 O1 Rb1 2.44(19) . . . 2_655 ?
N1 S1 O2 Rb1 -16.3(2) . . . 4_676 ?
N1 S1 O2 Rb1 -130.54(14) . . . 2_645 ?
N1 S1 N2 S2 -74.3(3) . . . . ?
N2 S1 O1 Rb1 120.00(13) . . . 2_655 ?
N2 S1 O1 Rb1 -109.62(13) . . . 2_645 ?
N2 S1 O1 Rb1 13.9(3) . . . . ?
N2 S1 O2 Rb1 108.10(13) . . . 2_645 ?
N2 S1 O2 Rb1 -137.71(18) . . . 4_676 ?
N2 S1 N1 Rb1 -117.33(14) . . . 2_655 ?
N2 S2 O3 Rb1 118.12(14) . . . 3_676 ?
N2 S2 O4 Rb1 -122.41(12) . . . 3_676 ?
N2 S2 O4 Rb1 152.4(5) . . . 4_576 ?
N2 S2 N3 Rb1 -145.37(15) . . . 3_666 ?
N3 S2 O3 Rb1 -120.70(14) . . . 3_676 ?
N3 S2 O4 Rb1 120.15(13) . . . 3_676 ?
N3 S2 O4 Rb1 35.0(6) . . . 4_576 ?
N3 S2 N2 S1 -74.4(2) . . . . ?

_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_natnatnat_0m
_database_code_depnum_ccdc_archive 'CCDC 2474176'
loop_
_audit_author_name
_audit_author_address
'yuchen yan'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2025-07-20 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H8 N6 Na2 O8 S4'
_chemical_formula_sum            'H8 N6 Na2 O8 S4'
_chemical_formula_weight         394.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 '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                   5.2087(2)
_cell_length_b                   8.4725(4)
_cell_length_c                   14.0955(6)
_cell_angle_alpha                104.903(2)
_cell_angle_beta                 97.374(2)
_cell_angle_gamma                93.412(2)
_cell_volume                     593.36(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.314
_cell_measurement_theta_min      2.499
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1487 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9139.
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    2.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                2237
_reflns_number_total             2729
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0080(16)
_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   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.038
_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)+(0.0336P)²+0.3587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
S3 S -0.09745(11) 0.53236(7) 0.19675(4) 0.01607(15) Uani 1 1 d . . . . .
S4 S -0.15428(11) 0.26423(7) 0.03115(4) 0.01651(15) Uani 1 1 d . . . . .
S2 S 0.60729(11) 0.25494(7) 0.49658(4) 0.01714(15) Uani 1 1 d . . . . .
S1 S 0.31500(11) 0.09612(7) 0.31425(4) 0.01711(15) Uani 1 1 d . . . . .
Na2 Na -0.2806(2) -0.08003(13) 0.14648(7) 0.0245(2) Uani 1 1 d . . . . .
Na1 Na 0.8291(2) -0.12527(13) 0.38598(8) 0.0268(3) Uani 1 1 d . . . . .
O3 O 0.7702(3) 0.1269(2) 0.50802(14) 0.0249(4) Uani 1 1 d . . . . .
O6 O -0.3004(4) 0.2284(2) -0.06711(13) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.0487(3) 0.0276(2) 0.28612(14) 0.0274(4) Uani 1 1 d . . . . .
O7 O -0.2108(3) 0.6868(2) 0.21999(14) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.5100(4) -0.0165(2) 0.29566(14) 0.0269(4) Uani 1 1 d . . . . .
O8 O -0.1336(4) 0.4337(2) 0.26431(13) 0.0263(4) Uani 1 1 d . . . . .
O5 O -0.2034(4) 0.1491(2) 0.08654(14) 0.0290(4) Uani 1 1 d . . . . .
O4 O 0.5342(4) 0.3489(3) 0.58841(13) 0.0342(5) Uani 1 1 d . . . . .
N00F N 0.3362(4) 0.1935(3) 0.42809(15) 0.0195(4) Uani 1 1 d . . . . .
N00G N -0.2083(4) 0.4468(2) 0.08379(14) 0.0166(4) Uani 1 1 d . . . . .
N00H N 0.2152(4) 0.5581(3) 0.20181(19) 0.0231(5) Uani 1 1 d . . . . .
N00I N 0.1514(5) 0.2579(3) 0.01539(19) 0.0252(5) Uani 1 1 d . . . . .
N00J N 0.3545(6) 0.2201(3) 0.24603(18) 0.0273(5) Uani 1 1 d . . . . .
N00K N 0.7758(6) 0.3689(4) 0.4490(2) 0.0347(6) Uani 1 1 d . . . . .
H00A H 0.252(6) 0.613(4) 0.170(2) 0.026(9) Uiso 1 1 d . . . . .
H00B H 0.281(6) 0.591(4) 0.259(3) 0.032(9) Uiso 1 1 d . . . . .
H00E H 0.242(7) 0.290(4) 0.251(2) 0.044(10) Uiso 1 1 d . . . . .
H00F H 0.495(8) 0.263(5) 0.255(3) 0.047(11) Uiso 1 1 d . . . . .
H00C H 0.198(8) 0.347(5) 0.003(3) 0.067(14) Uiso 1 1 d . . . . .
H00G H 0.895(7) 0.335(5) 0.430(3) 0.043(11) Uiso 1 1 d . . . . .
H00H H 0.708(6) 0.446(4) 0.436(2) 0.032(9) Uiso 1 1 d . . . . .
H00D H 0.238(7) 0.245(4) 0.067(3) 0.042(10) Uiso 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
S3 O7 1.4454(17) . ?
S3 O8 1.4417(18) . ?
S3 N00G 1.586(2) . ?
S3 N00H 1.620(2) . ?
S4 O6 1.4406(18) . ?
S4 O5 1.4281(19) . ?
S4 N00G 1.593(2) . ?
S4 N00I 1.638(2) . ?
S2 Na1 3.2740(13) 2_656 ?
S2 O3 1.4448(18) . ?
S2 O4 1.4447(19) . ?
S2 N00F 1.582(2) . ?
S2 N00K 1.592(3) . ?
S1 O1 1.4361(18) . ?
S1 O2 1.4372(18) . ?
S1 N00F 1.591(2) . ?
S1 N00J 1.617(2) . ?
Na2 Na1 3.4737(15) 1_455 ?
Na2 O6 2.433(2) 2_455 ?
Na2 O1 2.382(2) . ?
Na2 O7 2.480(2) 1_545 ?
Na2 O2 2.445(2) 1_455 ?
Na2 O5 2.342(2) . ?
Na2 N00I 2.584(3) 2 ?
Na1 Na1 3.547(2) 2_756 ?
Na1 O3 2.437(2) . ?
Na1 O3 2.408(2) 2_756 ?
Na1 O1 2.478(2) 1_655 ?
Na1 O7 2.444(2) 1_645 ?
Na1 O2 2.340(2) . ?
Na1 O4 2.721(3) 2_656 ?
Na1 N00F 3.040(2) 2_656 ?
N00H H00A 0.75(3) . ?
N00H H00B 0.80(3) . ?
N00I H00C 0.85(4) . ?
N00I H00D 0.83(4) . ?
N00J H00E 0.85(3) . ?
N00J H00F 0.78(4) . ?
N00K H00G 0.75(4) . ?
N00K H00H 0.81(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
O7 S3 N00G 105.42(11) . . ?
O7 S3 N00H 112.01(12) . . ?
O8 S3 O7 114.24(11) . . ?
O8 S3 N00G 115.13(11) . . ?
O8 S3 N00H 104.21(13) . . ?
N00G S3 N00H 105.66(12) . . ?
O6 S4 N00G 104.81(11) . . ?
O6 S4 N00I 105.66(12) . . ?
O5 S4 O6 115.79(11) . . ?
O5 S4 N00G 113.90(11) . . ?
O5 S4 N00I 106.10(13) . . ?
N00G S4 N00I 110.29(12) . . ?
O3 S2 Na1 92.28(8) . 2_656 ?
O3 S2 N00F 115.07(11) . . ?
O3 S2 N00K 104.47(15) . . ?
O4 S2 Na1 55.17(10) . 2_656 ?
O4 S2 O3 113.99(11) . . ?
O4 S2 N00F 102.96(12) . . ?
O4 S2 N00K 110.76(15) . . ?
N00F S2 Na1 67.43(8) . 2_656 ?
N00F S2 N00K 109.70(13) . . ?
N00K S2 Na1 162.09(13) . 2_656 ?
O1 S1 O2 116.66(12) . . ?
O1 S1 N00F 104.74(11) . . ?
O1 S1 N00J 105.40(13) . . ?
O2 S1 N00F 113.07(11) . . ?
O2 S1 N00J 105.63(14) . . ?
N00F S1 N00J 111.16(12) . . ?
O6 Na2 Na1 107.50(6) 2_455 1_455 ?
O6 Na2 O7 86.10(7) 2_455 1_545 ?
O6 Na2 O2 84.15(7) 2_455 1_455 ?
O6 Na2 N00I 79.75(8) 2_455 2 ?
O1 Na2 Na1 45.51(5) . 1_455 ?
O1 Na2 O6 152.72(8) . 2_455 ?
O1 Na2 O7 75.49(7) . 1_545 ?
O1 Na2 O2 71.89(7) . 1_455 ?
O1 Na2 N00I 118.78(8) . 2 ?
O7 Na2 Na1 44.71(5) 1_545 1_455 ?
O7 Na2 N00I 87.96(8) 1_545 2 ?
O2 Na2 Na1 42.28(5) 1_455 1_455 ?
O2 Na2 O7 75.18(7) 1_455 1_545 ?
O2 Na2 N00I 157.42(9) 1_455 2 ?
O5 Na2 Na1 130.70(6) . 1_455 ?
O5 Na2 O6 110.39(8) . 2_455 ?
O5 Na2 O1 91.25(7) . . ?
O5 Na2 O7 161.92(8) . 1_545 ?
O5 Na2 O2 112.78(8) . 1_455 ?
O5 Na2 N00I 87.78(8) . 2 ?
N00I Na2 Na1 129.55(7) 2 1_455 ?
S2 Na1 Na2 125.94(4) 2_656 1_655 ?
S2 Na1 Na1 90.44(4) 2_656 2_756 ?
Na2 Na1 Na1 133.57(5) 1_655 2_756 ?
O3 Na1 S2 102.45(6) 2_756 2_656 ?
O3 Na1 S2 78.36(5) . 2_656 ?
O3 Na1 Na2 111.14(6) . 1_655 ?
O3 Na1 Na2 130.53(6) 2_756 1_655 ?
O3 Na1 Na1 43.28(5) 2_756 2_756 ?
O3 Na1 Na1 42.64(5) . 2_756 ?
O3 Na1 O3 85.92(7) 2_756 . ?
O3 Na1 O1 92.22(7) . 1_655 ?
O3 Na1 O1 92.30(7) 2_756 1_655 ?
O3 Na1 O7 155.53(7) . 1_645 ?
O3 Na1 O7 114.50(7) 2_756 1_645 ?
O3 Na1 O4 109.19(7) 2_756 2_656 ?
O3 Na1 O4 103.69(7) . 2_656 ?
O3 Na1 N00F 75.02(6) 2_756 2_656 ?
O3 Na1 N00F 68.26(6) . 2_656 ?
O1 Na1 S2 161.75(6) 1_655 2_656 ?
O1 Na1 Na2 43.27(5) 1_655 1_655 ?
O1 Na1 Na1 93.09(6) 1_655 2_756 ?
O1 Na1 O4 153.86(7) 1_655 2_656 ?
O1 Na1 N00F 157.07(7) 1_655 2_656 ?
O7 Na1 S2 108.22(6) 1_645 2_656 ?
O7 Na1 Na2 45.55(5) 1_645 1_655 ?
O7 Na1 Na1 155.11(7) 1_645 2_756 ?
O7 Na1 O1 74.43(7) 1_645 1_655 ?
O7 Na1 O4 82.98(7) 1_645 2_656 ?
O7 Na1 N00F 128.09(7) 1_645 2_656 ?
O2 Na1 S2 90.71(6) . 2_656 ?
O2 Na1 Na2 44.65(5) . 1_655 ?
O2 Na1 Na1 119.39(7) . 2_756 ?
O2 Na1 O3 157.28(8) . 2_756 ?
O2 Na1 O3 78.62(7) . . ?
O2 Na1 O1 71.98(7) . 1_655 ?
O2 Na1 O7 77.77(7) . 1_645 ?
O2 Na1 O4 90.73(7) . 2_656 ?
O2 Na1 N00F 113.52(7) . 2_656 ?
O4 Na1 S2 25.84(4) 2_656 2_656 ?
O4 Na1 Na2 110.82(5) 2_656 1_655 ?
O4 Na1 Na1 112.69(6) 2_656 2_756 ?
O4 Na1 N00F 48.17(6) 2_656 2_656 ?
N00F Na1 S2 28.70(4) 2_656 2_656 ?
N00F Na1 Na2 154.32(5) 2_656 1_655 ?
N00F Na1 Na1 64.53(5) 2_656 2_756 ?
S2 O3 Na1 133.01(11) . 2_756 ?
S2 O3 Na1 129.04(11) . . ?
Na1 O3 Na1 94.08(7) 2_756 . ?
S4 O6 Na2 134.66(11) . 2_455 ?
S1 O1 Na2 142.96(12) . . ?
S1 O1 Na1 122.34(11) . 1_455 ?
Na2 O1 Na1 91.22(7) . 1_455 ?
S3 O7 Na2 138.31(11) . 1_565 ?
S3 O7 Na1 124.76(11) . 1_465 ?
Na1 O7 Na2 89.74(7) 1_465 1_565 ?
S1 O2 Na2 125.19(11) . 1_655 ?
S1 O2 Na1 138.64(11) . . ?
Na1 O2 Na2 93.07(7) . 1_655 ?
S4 O5 Na2 168.16(12) . . ?
S2 O4 Na1 99.00(11) . 2_656 ?
S2 N00F S1 122.11(13) . . ?
S2 N00F Na1 83.87(9) . 2_656 ?
S1 N00F Na1 136.38(11) . 2_656 ?
S3 N00G S4 121.78(12) . . ?
S3 N00H H00A 111(2) . . ?
S3 N00H H00B 109(2) . . ?
H00A N00H H00B 113(3) . . ?
S4 N00I Na2 120.89(13) . 2 ?
S4 N00I H00C 106(3) . . ?
S4 N00I H00D 109(2) . . ?
Na2 N00I H00C 94(3) 2 . ?
Na2 N00I H00D 113(2) 2 . ?
H00C N00I H00D 113(4) . . ?
S1 N00J H00E 111(2) . . ?
S1 N00J H00F 113(3) . . ?
H00E N00J H00F 111(3) . . ?
S2 N00K H00G 116(3) . . ?
S2 N00K H00H 117(2) . . ?
H00G N00K H00H 125(4) . . ?

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
Na1 S2 O3 Na1 -104.95(14) 2_656 . . 2_756 ?
Na1 S2 O3 Na1 103.17(12) 2_656 . . . ?
Na1 S2 N00F S1 -142.39(17) 2_656 . . . ?
O3 S2 O4 Na1 -75.13(12) . . . 2_656 ?
O3 S2 N00F S1 -60.84(18) . . . . ?
O3 S2 N00F Na1 81.55(10) . . . 2_656 ?
O6 S4 O5 Na2 43.5(7) . . . . ?
O6 S4 N00G S3 176.12(14) . . . . ?
O6 S4 N00I Na2 -26.74(18) . . . 2 ?
O1 S1 O2 Na2 93.43(16) . . . 1_655 ?
O1 S1 O2 Na1 -112.39(18) . . . . ?
O1 S1 N00F S2 165.80(14) . . . . ?
O1 S1 N00F Na1 47.38(17) . . . 2_656 ?
O7 S3 N00G S4 -173.60(14) . . . . ?
O2 S1 O1 Na2 -74.8(2) . . . . ?
O2 S1 O1 Na1 76.88(15) . . . 1_455 ?
O2 S1 N00F S2 37.75(19) . . . . ?
O2 S1 N00F Na1 -80.66(17) . . . 2_656 ?
O8 S3 O7 Na2 -174.22(14) . . . 1_565 ?
O8 S3 O7 Na1 45.37(16) . . . 1_465 ?
O8 S3 N00G S4 -46.75(18) . . . . ?
O5 S4 O6 Na2 27.0(2) . . . 2_455 ?
O5 S4 N00G S3 48.57(19) . . . . ?
O5 S4 N00I Na2 96.71(16) . . . 2 ?
O4 S2 O3 Na1 155.72(14) . . . . ?
O4 S2 O3 Na1 -52.39(19) . . . 2_756 ?
O4 S2 N00F S1 174.53(15) . . . . ?
O4 S2 N00F Na1 -43.07(10) . . . 2_656 ?
N00F S2 O3 Na1 -171.02(13) . . . 2_756 ?
N00F S2 O3 Na1 37.09(18) . . . . ?
N00F S2 O4 Na1 50.20(11) . . . 2_656 ?
N00F S1 O1 Na2 159.34(18) . . . . ?
N00F S1 O1 Na1 -48.95(15) . . . 1_455 ?
N00F S1 O2 Na2 -145.02(12) . . . 1_655 ?
N00F S1 O2 Na1 9.2(2) . . . . ?
N00G S3 O7 Na2 -46.83(19) . . . 1_565 ?
N00G S3 O7 Na1 172.76(12) . . . 1_465 ?
N00G S4 O6 Na2 -99.34(17) . . . 2_455 ?
N00G S4 O5 Na2 165.2(6) . . . . ?
N00G S4 N00I Na2 -139.49(13) . . . 2 ?
N00H S3 O7 Na2 67.6(2) . . . 1_565 ?
N00H S3 O7 Na1 -72.82(16) . . . 1_465 ?
N00H S3 N00G S4 67.65(17) . . . . ?
N00I S4 O6 Na2 144.13(16) . . . 2_455 ?
N00I S4 O5 Na2 -73.3(7) . . . . ?
N00I S4 N00G S3 -70.58(18) . . . . ?
N00J S1 O1 Na2 42.0(2) . . . . ?
N00J S1 O1 Na1 -166.31(13) . . . 1_455 ?
N00J S1 O2 Na2 -23.25(17) . . . 1_655 ?
N00J S1 O2 Na1 130.93(18) . . . . ?
N00J S1 N00F S2 -80.85(18) . . . . ?
N00J S1 N00F Na1 160.73(15) . . . 2_656 ?
N00K S2 O3 Na1 68.64(18) . . . 2_756 ?
N00K S2 O3 Na1 -83.24(17) . . . . ?
N00K S2 O4 Na1 167.41(12) . . . 2_656 ?
N00K S2 N00F S1 56.6(2) . . . . ?
N00K S2 N00F Na1 -161.03(13) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
