# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2414679'
loop_
_audit_author_name
_audit_author_address
'Yun Ji'
;tianjin university of technology
China
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs2 H9 N3 O13 S4'
_chemical_formula_sum            'Cs2 H9 N3 O13 S4'
_chemical_formula_weight         653.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   8.7339(3)
_cell_length_b                   8.7339(3)
_cell_length_c                   12.1915(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     805.39(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7594.
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    2.693
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.13
_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  0.0759
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5203
_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         27.480
_diffrn_reflns_theta_min         2.693
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                536
_reflns_number_total             653
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Flack x determined using 185 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.015(2)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         653
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.063
_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)+(0.0399P)²+2.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) O3(0.166667) O4(0.5)
3.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 0.666667 0.333333 0.96349(7) 0.0423(4) Uani 1 3 d S T P . .
S1 S 1.0113(4) 0.6256(4) 0.750000 0.0257(7) Uani 1 2 d S T P . .
O1 O 0.8371(11) 0.6000(12) 0.750000 0.035(2) Uani 1 2 d S T P . .
O2 O 1.0607(10) 0.5697(10) 0.8480(6) 0.056(2) Uani 1 1 d . . . . .
N1 N 1.149(2) 0.8545(19) 0.750000 0.028(2) Uani 1 2 d S T P . .
H1A H 1.143217 0.897544 0.815157 0.034 Uiso 0.5 1 calc R U P A -1
H1B H 1.113230 0.901817 0.698218 0.034 Uiso 0.5 1 calc R U P A -1
H1C H 1.259319 0.881000 0.736626 0.034 Uiso 0.5 1 calc R U P A -1
S2 S 1.000000 1.000000 1.000000 0.094(3) Uani 1 6 d S T P . .
O3 O 1.000000 1.000000 0.8944(16) 0.059(6) Uani 0.5 3 d S T P . .
O4 O 1.053(4) 1.208(3) 0.9644(18) 0.113(10) Uani 0.5 1 d . U P . .


_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 O1 3.309(6) 2_655 ?
Cs1 O1 3.309(6) . ?
Cs1 O1 3.309(6) 3_665 ?
Cs1 O2 3.107(7) 9_767 ?
Cs1 O2 3.314(8) . ?
Cs1 O2 3.107(7) 8_567 ?
Cs1 O2 3.314(8) 3_665 ?
Cs1 O2 3.314(8) 2_655 ?
Cs1 O2 3.107(7) 7_547 ?
Cs1 O4 3.61(3) 9_757 ?
Cs1 O4 3.61(3) 7_447 ?
Cs1 O4 3.61(3) 8_677 ?
S1 O1 1.422(8) . ?
S1 O2 1.436(7) . ?
S1 O2 1.436(7) 4_556 ?
S1 N1 1.743(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
S2 O3 1.287(19) 7_557 ?
S2 O3 1.287(19) . ?
S2 O4 1.69(2) 2_765 ?
S2 O4 1.69(2) 3_675 ?
S2 O4 1.69(2) 9_767 ?
S2 O4 1.69(2) 7_557 ?
S2 O4 1.69(2) 8_677 ?
S2 O4 1.69(2) . ?
O4 O4 1.18(4) 9_767 ?

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 O1 64.65(19) 3_665 2_655 ?
O1 Cs1 O1 64.65(19) 3_665 . ?
O1 Cs1 O1 64.6(2) 2_655 . ?
O1 Cs1 O2 61.8(2) 3_665 . ?
O1 Cs1 O2 61.8(2) . 2_655 ?
O1 Cs1 O2 42.74(18) . . ?
O1 Cs1 O2 101.75(17) 2_655 . ?
O1 Cs1 O2 42.74(18) 3_665 3_665 ?
O1 Cs1 O2 101.75(17) 3_665 2_655 ?
O1 Cs1 O2 61.8(2) 2_655 3_665 ?
O1 Cs1 O2 101.75(17) . 3_665 ?
O1 Cs1 O2 42.74(17) 2_655 2_655 ?
O1 Cs1 O4 109.4(4) 2_655 8_677 ?
O1 Cs1 O4 109.4(4) . 9_757 ?
O1 Cs1 O4 128.7(4) . 7_447 ?
O1 Cs1 O4 128.7(4) 3_665 8_677 ?
O1 Cs1 O4 67.5(4) 2_655 7_447 ?
O1 Cs1 O4 67.5(4) 3_665 9_757 ?
O1 Cs1 O4 128.7(4) 2_655 9_757 ?
O1 Cs1 O4 67.5(4) . 8_677 ?
O1 Cs1 O4 109.4(4) 3_665 7_447 ?
O2 Cs1 O1 120.0(2) 9_767 3_665 ?
O2 Cs1 O1 120.0(2) 8_567 . ?
O2 Cs1 O1 105.7(2) 7_547 3_665 ?
O2 Cs1 O1 105.7(2) 8_567 2_655 ?
O2 Cs1 O1 167.3(2) 7_547 . ?
O2 Cs1 O1 120.0(2) 7_547 2_655 ?
O2 Cs1 O1 167.3(2) 9_767 2_655 ?
O2 Cs1 O1 105.7(2) 9_767 . ?
O2 Cs1 O1 167.3(2) 8_567 3_665 ?
O2 Cs1 O2 126.30(12) 7_547 . ?
O2 Cs1 O2 72.9(2) 7_547 3_665 ?
O2 Cs1 O2 71.3(2) 9_767 8_567 ?
O2 Cs1 O2 103.24(15) 3_665 2_655 ?
O2 Cs1 O2 71.3(2) 7_547 8_567 ?
O2 Cs1 O2 103.24(15) 3_665 . ?
O2 Cs1 O2 130.17(7) 8_567 . ?
O2 Cs1 O2 130.17(7) 9_767 3_665 ?
O2 Cs1 O2 72.9(2) 8_567 2_655 ?
O2 Cs1 O2 126.30(11) 9_767 2_655 ?
O2 Cs1 O2 71.3(2) 7_547 9_767 ?
O2 Cs1 O2 130.17(7) 7_547 2_655 ?
O2 Cs1 O2 126.30(12) 8_567 3_665 ?
O2 Cs1 O2 72.9(2) 9_767 . ?
O2 Cs1 O2 103.24(15) . 2_655 ?
O2 Cs1 O4 61.0(4) 7_547 7_447 ?
O2 Cs1 O4 118.2(4) 7_547 8_677 ?
O2 Cs1 O4 69.8(4) . 9_757 ?
O2 Cs1 O4 71.0(4) 2_655 7_447 ?
O2 Cs1 O4 58.2(4) 8_567 7_447 ?
O2 Cs1 O4 69.8(4) 3_665 7_447 ?
O2 Cs1 O4 118.2(4) 8_567 9_757 ?
O2 Cs1 O4 168.9(3) 3_665 8_677 ?
O2 Cs1 O4 61.0(4) 8_567 8_677 ?
O2 Cs1 O4 58.2(4) 7_547 9_757 ?
O2 Cs1 O4 61.0(4) 9_767 9_757 ?
O2 Cs1 O4 71.0(4) 3_665 9_757 ?
O2 Cs1 O4 71.0(4) . 8_677 ?
O2 Cs1 O4 168.9(3) . 7_447 ?
O2 Cs1 O4 118.2(4) 9_767 7_447 ?
O2 Cs1 O4 168.9(3) 2_655 9_757 ?
O2 Cs1 O4 58.2(4) 9_767 8_677 ?
O2 Cs1 O4 69.8(4) 2_655 8_677 ?
O4 Cs1 O4 114.3(3) 9_757 8_677 ?
O4 Cs1 O4 114.3(3) 7_447 8_677 ?
O4 Cs1 O4 114.3(3) 9_757 7_447 ?
Cs1 S1 Cs1 85.63(6) . 4_556 ?
O1 S1 Cs1 58.2(2) . 4_556 ?
O1 S1 Cs1 58.2(2) . . ?
O1 S1 O2 115.2(4) . . ?
O1 S1 O2 115.2(4) . 4_556 ?
O1 S1 N1 104.4(6) . . ?
O2 S1 Cs1 127.5(4) . 4_556 ?
O2 S1 Cs1 58.5(3) . . ?
O2 S1 Cs1 58.5(3) 4_556 4_556 ?
O2 S1 Cs1 127.5(4) 4_556 . ?
O2 S1 O2 112.6(7) . 4_556 ?
O2 S1 N1 103.8(4) 4_556 . ?
O2 S1 N1 103.8(4) . . ?
N1 S1 Cs1 128.70(19) . 4_556 ?
N1 S1 Cs1 128.70(19) . . ?
Cs1 O1 Cs1 103.7(2) . 4_556 ?
S1 O1 Cs1 100.4(3) . . ?
S1 O1 Cs1 100.4(3) . 4_556 ?
Cs1 O2 Cs1 105.7(2) 7_657 . ?
S1 O2 Cs1 99.8(4) . . ?
S1 O2 Cs1 147.4(5) . 7_657 ?
S1 N1 H1A 109.5 . . ?
S1 N1 H1B 109.5 . . ?
S1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O3 S2 O3 180.0 7_557 . ?
O3 S2 O4 104.9(8) 7_557 . ?
O3 S2 O4 75.1(8) . 3_675 ?
O3 S2 O4 75.1(8) . . ?
O3 S2 O4 75.1(8) 7_557 7_557 ?
O3 S2 O4 75.1(8) 7_557 8_677 ?
O3 S2 O4 75.1(8) . 2_765 ?
O3 S2 O4 104.9(8) . 9_767 ?
O3 S2 O4 104.9(8) 7_557 3_675 ?
O3 S2 O4 104.9(8) . 7_557 ?
O3 S2 O4 104.9(8) 7_557 2_765 ?
O3 S2 O4 104.9(8) . 8_677 ?
O3 S2 O4 75.1(8) 7_557 9_767 ?
O4 S2 O4 113.6(6) 8_677 9_767 ?
O4 S2 O4 113.6(6) 7_557 8_677 ?
O4 S2 O4 113.6(6) 7_557 9_767 ?
O4 S2 O4 149.3(18) 2_765 7_557 ?
O4 S2 O4 113.6(6) . 3_675 ?
O4 S2 O4 95.5(19) 2_765 9_767 ?
O4 S2 O4 149.3(19) 9_767 3_675 ?
O4 S2 O4 149.3(18) . 8_677 ?
O4 S2 O4 113.6(6) . 2_765 ?
O4 S2 O4 95.5(19) . 7_557 ?
O4 S2 O4 95.5(19) 8_677 3_675 ?
O4 S2 O4 40.8(15) 7_557 3_675 ?
O4 S2 O4 40.8(15) . 9_767 ?
O4 S2 O4 40.8(15) 2_765 8_677 ?
O4 S2 O4 113.6(6) 2_765 3_675 ?
S2 O4 Cs1 143.0(13) . 7_667 ?
O4 O4 Cs1 102.6(17) 9_767 7_667 ?
O4 O4 S2 69.6(8) 9_767 . ?

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 106.2(4) 4_556 . . . ?
Cs1 S1 O1 Cs1 -106.2(4) . . . 4_556 ?
Cs1 S1 O2 Cs1 -54.4(5) 4_556 . . . ?
Cs1 S1 O2 Cs1 164.3(6) 4_556 . . 7_657 ?
Cs1 S1 O2 Cs1 -141.3(10) . . . 7_657 ?
O1 S1 O2 Cs1 13.7(6) . . . . ?
O1 S1 O2 Cs1 -127.6(8) . . . 7_657 ?
O2 S1 O1 Cs1 -119.9(4) . . . 4_556 ?
O2 S1 O1 Cs1 119.9(4) 4_556 . . . ?
O2 S1 O1 Cs1 -13.7(5) . . . . ?
O2 S1 O1 Cs1 13.7(5) 4_556 . . 4_556 ?
O2 S1 O2 Cs1 97.5(10) 4_556 . . 7_657 ?
O2 S1 O2 Cs1 -121.2(4) 4_556 . . . ?
N1 S1 O1 Cs1 -126.90(18) . . . . ?
N1 S1 O1 Cs1 126.90(18) . . . 4_556 ?
N1 S1 O2 Cs1 127.2(4) . . . . ?
N1 S1 O2 Cs1 -14.1(10) . . . 7_657 ?
O3 S2 O4 Cs1 39.5(18) 7_557 . . 7_667 ?
O3 S2 O4 Cs1 -140.5(18) . . . 7_667 ?
O3 S2 O4 O4 -44(3) 7_557 . . 9_767 ?
O3 S2 O4 O4 136(3) . . . 9_767 ?
O4 S2 O4 Cs1 125.3(17) 8_677 . . 7_667 ?
O4 S2 O4 Cs1 84(3) 9_767 . . 7_667 ?
O4 S2 O4 Cs1 153.5(17) 2_765 . . 7_667 ?
O4 S2 O4 Cs1 -36.5(13) 7_557 . . 7_667 ?
O4 S2 O4 Cs1 -74(2) 3_675 . . 7_667 ?
O4 S2 O4 O4 -120(3) 7_557 . . 9_767 ?
O4 S2 O4 O4 -158(2) 3_675 . . 9_767 ?
O4 S2 O4 O4 70(4) 2_765 . . 9_767 ?
O4 S2 O4 O4 41(2) 8_677 . . 9_767 ?

_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_111s
_database_code_depnum_ccdc_archive 'CCDC 2414680'
loop_
_audit_author_name
_audit_author_address
'Yun Ji'
;tianjin university of technology
China
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H6 K2 N2 O10 S3'
_chemical_formula_sum            'H6 K2 N2 O10 S3'
_chemical_formula_weight         368.45
_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                   5.6647(5)
_cell_length_b                   18.6566(14)
_cell_length_c                   10.6598(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.113(3)
_cell_angle_gamma                90
_cell_volume                     1126.36(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.0115
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0339
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.698
_diffrn_reflns_theta_max         24.698
_diffrn_reflns_theta_min         2.183
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1541
_reflns_number_total             1921
_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         1.349
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0034(13)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1921
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.162
_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)+(0.0726P)²+6.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_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
K1 K 0.7404(4) 0.36299(11) 0.41961(17) 0.0652(6) Uani 1 1 d . . . . .
K2 K 0.2459(3) 0.46869(9) 0.19914(14) 0.0459(5) Uani 1 1 d . . . . .
S1 S 0.7446(2) 0.23612(8) 0.71809(12) 0.0285(4) Uani 1 1 d . U . . .
S2 S 0.7443(2) 0.40322(7) 0.03389(13) 0.0280(4) Uani 1 1 d . U . . .
S3 S 1.2506(3) 0.42195(9) 0.62291(14) 0.0382(5) Uani 1 1 d . U . . .
O1 O 0.8429(13) 0.1678(4) 0.7552(6) 0.090(2) Uani 1 1 d . U . . .
O2 O 0.8539(14) 0.2889(4) 0.7950(6) 0.114(3) Uani 1 1 d . U . . .
O3 O 0.7861(8) 0.2456(3) 0.5854(4) 0.0489(12) Uani 1 1 d . U . . .
O4 O 0.4948(8) 0.2350(3) 0.7431(5) 0.0602(14) Uani 1 1 d . U . . .
O5 O 1.0514(10) 0.4662(3) 0.6372(5) 0.0669(16) Uani 1 1 d . U . . .
O6 O 1.4712(10) 0.4565(3) 0.6338(5) 0.0695(16) Uani 1 1 d . U . . .
O7 O 1.2336(10) 0.3696(3) 0.5256(4) 0.0606(15) Uani 1 1 d . U . . .
O8 O 0.7434(8) 0.4229(2) 0.1634(4) 0.0435(11) Uani 1 1 d . U . . .
O9 O 0.5351(8) 0.4225(2) -0.0352(4) 0.0457(12) Uani 1 1 d . U . . .
O10 O 0.9618(8) 0.4181(2) -0.0269(4) 0.0434(11) Uani 1 1 d . U . . .
N1 N 1.2467(9) 0.3687(3) 0.7600(5) 0.0364(12) Uani 1 1 d . U . . .
H1A H 1.361813 0.336294 0.757175 0.044 Uiso 1 1 calc R U . . .
H1B H 1.108113 0.346477 0.764662 0.044 Uiso 1 1 calc R U . . .
H1C H 1.268246 0.396475 0.827085 0.044 Uiso 1 1 calc R U . . .
N2 N 0.7324(8) 0.3100(2) 0.0348(4) 0.0262(10) Uani 1 1 d . U . . .
H2A H 0.776948 0.293301 -0.039286 0.031 Uiso 1 1 calc R U . . .
H2B H 0.585313 0.295892 0.049298 0.031 Uiso 1 1 calc R U . . .
H2C H 0.828677 0.293166 0.094790 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K2 4.227(2) 1_655 ?
K1 K2 4.124(2) . ?
K1 S3 3.720(3) 1_455 ?
K1 O1 2.885(7) 4_565 ?
K1 O3 2.823(5) . ?
K1 O4 3.011(6) 4_665 ?
K1 O6 3.274(6) 1_455 ?
K1 O7 3.109(6) 1_455 ?
K1 O7 2.995(6) . ?
K1 O8 2.951(5) . ?
K2 S2 3.448(2) 3_665 ?
K2 S2 3.532(2) 1_455 ?
K2 O1 2.671(8) 4_565 ?
K2 O5 2.733(5) 3_666 ?
K2 O6 2.752(5) 3_766 ?
K2 O8 2.989(5) 1_455 ?
K2 O8 2.976(5) . ?
K2 O9 3.135(5) . ?
K2 O9 2.966(5) 3_665 ?
K2 O10 3.022(5) 3_665 ?
K2 O10 3.022(5) 1_455 ?
S1 O1 1.442(6) . ?
S1 O2 1.416(6) . ?
S1 O3 1.449(5) . ?
S1 O4 1.445(5) . ?
S2 O8 1.429(4) . ?
S2 O9 1.429(5) . ?
S2 O10 1.430(4) . ?
S2 N2 1.740(5) . ?
S3 O5 1.409(5) . ?
S3 O6 1.409(5) . ?
S3 O7 1.426(5) . ?
S3 N1 1.767(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?

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
K2 K1 K2 85.41(5) . 1_655 ?
S3 K1 K2 134.98(6) 1_455 1_655 ?
S3 K1 K2 71.60(5) 1_455 . ?
O1 K1 K2 40.12(15) 4_565 . ?
O1 K1 K2 106.53(14) 4_565 1_655 ?
O1 K1 S3 80.24(15) 4_565 1_455 ?
O1 K1 O4 82.92(18) 4_565 4_665 ?
O1 K1 O6 99.27(18) 4_565 1_455 ?
O1 K1 O7 60.86(16) 4_565 1_455 ?
O1 K1 O7 161.58(18) 4_565 . ?
O1 K1 O8 62.07(16) 4_565 . ?
O3 K1 K2 130.94(12) . 1_655 ?
O3 K1 K2 141.33(12) . . ?
O3 K1 S3 85.69(11) . 1_455 ?
O3 K1 O1 106.66(18) . 4_565 ?
O3 K1 O4 83.16(15) . 4_665 ?
O3 K1 O6 90.87(15) . 1_455 ?
O3 K1 O7 82.94(15) . 1_455 ?
O3 K1 O7 73.88(16) . . ?
O3 K1 O8 150.59(15) . . ?
O4 K1 K2 105.22(11) 4_665 . ?
O4 K1 K2 66.33(12) 4_665 1_655 ?
O4 K1 S3 156.21(13) 4_665 1_455 ?
O4 K1 O6 174.01(16) 4_665 1_455 ?
O4 K1 O7 135.06(15) 4_665 1_455 ?
O6 K1 K2 117.95(11) 1_455 1_655 ?
O6 K1 K2 79.74(11) 1_455 . ?
O6 K1 S3 22.08(9) 1_455 1_455 ?
O7 K1 K2 145.49(13) 1_455 1_655 ?
O7 K1 K2 63.51(11) . 1_655 ?
O7 K1 K2 64.29(11) 1_455 . ?
O7 K1 K2 144.45(13) . . ?
O7 K1 S3 21.84(9) 1_455 1_455 ?
O7 K1 S3 117.95(11) . 1_455 ?
O7 K1 O4 78.85(14) . 4_665 ?
O7 K1 O6 43.88(13) 1_455 1_455 ?
O7 K1 O6 99.13(14) . 1_455 ?
O7 K1 O7 136.25(17) . 1_455 ?
O8 K1 K2 46.17(10) . . ?
O8 K1 K2 45.00(10) . 1_655 ?
O8 K1 S3 116.41(11) . 1_455 ?
O8 K1 O4 68.93(14) . 4_665 ?
O8 K1 O6 117.03(15) . 1_455 ?
O8 K1 O7 108.16(15) . . ?
O8 K1 O7 110.08(15) . 1_455 ?
S2 K2 K1 136.20(5) 3_665 . ?
S2 K2 K1 130.53(6) 1_455 . ?
S2 K2 S2 84.52(5) 3_665 1_455 ?
O1 K2 K1 44.10(15) 4_565 . ?
O1 K2 S2 144.68(15) 4_565 3_665 ?
O1 K2 S2 86.66(15) 4_565 1_455 ?
O1 K2 O5 114.05(19) 4_565 3_666 ?
O1 K2 O6 102.9(2) 4_565 3_766 ?
O1 K2 O8 86.97(18) 4_565 1_455 ?
O1 K2 O8 64.14(18) 4_565 . ?
O1 K2 O9 134.25(18) 4_565 3_665 ?
O1 K2 O9 78.92(17) 4_565 . ?
O1 K2 O10 151.44(17) 4_565 3_665 ?
O1 K2 O10 89.12(16) 4_565 1_455 ?
O5 K2 K1 105.59(12) 3_666 . ?
O5 K2 S2 88.42(14) 3_666 1_455 ?
O5 K2 S2 99.83(13) 3_666 3_665 ?
O5 K2 O6 73.74(19) 3_666 3_766 ?
O5 K2 O8 143.70(16) 3_666 . ?
O5 K2 O8 67.13(16) 3_666 1_455 ?
O5 K2 O9 110.00(16) 3_666 3_665 ?
O5 K2 O9 165.69(15) 3_666 . ?
O5 K2 O10 108.82(16) 3_666 1_455 ?
O5 K2 O10 80.79(14) 3_666 3_665 ?
O6 K2 K1 59.53(15) 3_766 . ?
O6 K2 S2 161.94(14) 3_766 1_455 ?
O6 K2 S2 95.60(13) 3_766 3_665 ?
O6 K2 O8 140.22(15) 3_766 1_455 ?
O6 K2 O8 71.78(16) 3_766 . ?
O6 K2 O9 110.38(15) 3_766 . ?
O6 K2 O9 77.84(15) 3_766 3_665 ?
O6 K2 O10 165.56(15) 3_766 1_455 ?
O6 K2 O10 104.72(16) 3_766 3_665 ?
O8 K2 K1 45.67(9) . . ?
O8 K2 K1 124.80(11) 1_455 . ?
O8 K2 S2 94.48(10) . 3_665 ?
O8 K2 S2 97.75(10) 1_455 3_665 ?
O8 K2 S2 23.47(8) 1_455 1_455 ?
O8 K2 S2 126.25(9) . 1_455 ?
O8 K2 O8 143.44(16) . 1_455 ?
O8 K2 O9 46.23(12) . . ?
O8 K2 O9 109.33(12) 1_455 . ?
O8 K2 O10 107.40(12) . 1_455 ?
O8 K2 O10 76.33(13) 1_455 3_665 ?
O8 K2 O10 47.02(12) 1_455 1_455 ?
O8 K2 O10 118.77(13) . 3_665 ?
O9 K2 K1 87.88(9) . . ?
O9 K2 K1 112.06(10) 3_665 . ?
O9 K2 S2 86.29(9) . 1_455 ?
O9 K2 S2 106.53(10) 3_665 1_455 ?
O9 K2 S2 24.29(9) 3_665 3_665 ?
O9 K2 S2 66.44(9) . 3_665 ?
O9 K2 O8 121.92(13) 3_665 1_455 ?
O9 K2 O8 73.32(13) 3_665 . ?
O9 K2 O9 59.17(14) 3_665 . ?
O9 K2 O10 88.07(12) 3_665 1_455 ?
O9 K2 O10 47.64(12) 3_665 3_665 ?
O10 K2 K1 158.86(10) 3_665 . ?
O10 K2 K1 130.57(10) 1_455 . ?
O10 K2 S2 68.82(9) 3_665 1_455 ?
O10 K2 S2 23.61(8) 1_455 1_455 ?
O10 K2 S2 24.42(9) 3_665 3_665 ?
O10 K2 S2 69.99(9) 1_455 3_665 ?
O10 K2 O9 84.90(12) 3_665 . ?
O10 K2 O9 63.72(12) 1_455 . ?
O10 K2 O10 62.53(14) 3_665 1_455 ?
O1 S1 O3 107.9(3) . . ?
O1 S1 O4 108.1(4) . . ?
O2 S1 O1 107.1(5) . . ?
O2 S1 O3 113.7(4) . . ?
O2 S1 O4 108.7(4) . . ?
O4 S1 O3 111.1(3) . . ?
K2 S2 K2 95.48(5) 3_665 1_655 ?
O8 S2 K2 56.44(19) . 1_655 ?
O8 S2 K2 121.2(2) . 3_665 ?
O8 S2 O9 114.5(3) . . ?
O8 S2 O10 114.0(3) . . ?
O8 S2 N2 104.5(3) . . ?
O9 S2 K2 58.6(2) . 3_665 ?
O9 S2 K2 145.18(19) . 1_655 ?
O9 S2 O10 115.5(3) . . ?
O9 S2 N2 102.9(2) . . ?
O10 S2 K2 60.9(2) . 3_665 ?
O10 S2 K2 57.79(19) . 1_655 ?
O10 S2 N2 103.3(2) . . ?
N2 S2 K2 111.96(16) . 1_655 ?
N2 S2 K2 134.24(16) . 3_665 ?
O5 S3 K1 147.6(2) . 1_655 ?
O5 S3 O6 115.7(4) . . ?
O5 S3 O7 115.9(4) . . ?
O5 S3 N1 102.6(3) . . ?
O6 S3 K1 60.9(3) . 1_655 ?
O6 S3 O7 114.9(3) . . ?
O6 S3 N1 102.4(3) . . ?
O7 S3 K1 54.2(2) . 1_655 ?
O7 S3 N1 102.4(3) . . ?
N1 S3 K1 109.67(18) . 1_655 ?
K2 O1 K1 95.77(19) 4_666 4_666 ?
S1 O1 K1 129.4(5) . 4_666 ?
S1 O1 K2 134.8(4) . 4_666 ?
S1 O3 K1 133.7(3) . . ?
S1 O4 K1 127.3(3) . 4_566 ?
S3 O5 K2 146.5(3) . 3_666 ?
K2 O6 K1 116.62(19) 3_766 1_655 ?
S3 O6 K1 97.1(3) . 1_655 ?
S3 O6 K2 142.1(3) . 3_766 ?
K1 O7 K1 136.25(17) . 1_655 ?
S3 O7 K1 104.0(3) . 1_655 ?
S3 O7 K1 110.6(3) . . ?
K1 O8 K2 90.73(14) . 1_655 ?
K1 O8 K2 88.16(13) . . ?
K2 O8 K2 143.44(16) . 1_655 ?
S2 O8 K1 142.9(3) . . ?
S2 O8 K2 102.6(2) . . ?
S2 O8 K2 100.1(2) . 1_655 ?
K2 O9 K2 120.83(14) 3_665 . ?
S2 O9 K2 97.1(2) . 3_665 ?
S2 O9 K2 95.7(2) . . ?
K2 O10 K2 117.47(14) 3_665 1_655 ?
S2 O10 K2 94.7(2) . 3_665 ?
S2 O10 K2 98.6(2) . 1_655 ?
S3 N1 H1A 109.5 . . ?
S3 N1 H1B 109.5 . . ?
S3 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
S2 N2 H2A 109.5 . . ?
S2 N2 H2B 109.5 . . ?
S2 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?

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
K1 S3 O5 K2 -158.4(3) 1_655 . . 3_666 ?
K1 S3 O6 K2 -153.5(7) 1_655 . . 3_766 ?
K1 S3 O7 K1 -152.7(4) 1_655 . . . ?
K2 S2 O8 K1 -104.8(5) 1_655 . . . ?
K2 S2 O8 K1 -179.3(3) 3_665 . . . ?
K2 S2 O8 K2 151.2(3) 1_655 . . . ?
K2 S2 O8 K2 -74.5(2) 3_665 . . 1_655 ?
K2 S2 O8 K2 76.7(2) 3_665 . . . ?
K2 S2 O9 K2 -122.11(18) 3_665 . . . ?
K2 S2 O9 K2 47.0(4) 1_655 . . 3_665 ?
K2 S2 O9 K2 -75.1(4) 1_655 . . . ?
K2 S2 O10 K2 -118.72(18) 1_655 . . 3_665 ?
K2 S2 O10 K2 118.72(18) 3_665 . . 1_655 ?
O1 S1 O3 K1 -169.0(4) . . . . ?
O1 S1 O4 K1 20.2(5) . . . 4_566 ?
O2 S1 O1 K1 -10.1(5) . . . 4_666 ?
O2 S1 O1 K2 171.8(5) . . . 4_666 ?
O2 S1 O3 K1 -50.4(6) . . . . ?
O2 S1 O4 K1 -95.7(5) . . . 4_566 ?
O3 S1 O1 K1 112.7(4) . . . 4_666 ?
O3 S1 O1 K2 -65.4(6) . . . 4_666 ?
O3 S1 O4 K1 138.4(3) . . . 4_566 ?
O4 S1 O1 K1 -127.1(4) . . . 4_666 ?
O4 S1 O1 K2 54.8(6) . . . 4_666 ?
O4 S1 O3 K1 72.7(5) . . . . ?
O5 S3 O6 K1 -143.5(3) . . . 1_655 ?
O5 S3 O6 K2 62.9(7) . . . 3_766 ?
O5 S3 O7 K1 -8.9(4) . . . . ?
O5 S3 O7 K1 143.8(3) . . . 1_655 ?
O6 S3 O5 K2 -82.9(7) . . . 3_666 ?
O6 S3 O7 K1 -148.1(3) . . . . ?
O6 S3 O7 K1 4.6(4) . . . 1_655 ?
O7 S3 O5 K2 138.3(6) . . . 3_666 ?
O7 S3 O6 K1 -4.3(4) . . . 1_655 ?
O7 S3 O6 K2 -157.8(5) . . . 3_766 ?
O8 S2 O9 K2 112.9(3) . . . 3_665 ?
O8 S2 O9 K2 -9.2(3) . . . . ?
O8 S2 O10 K2 5.1(3) . . . 1_655 ?
O8 S2 O10 K2 -113.7(3) . . . 3_665 ?
O9 S2 O8 K1 113.9(4) . . . . ?
O9 S2 O8 K2 -141.3(2) . . . 1_655 ?
O9 S2 O8 K2 9.9(3) . . . . ?
O9 S2 O10 K2 22.0(3) . . . 3_665 ?
O9 S2 O10 K2 140.8(2) . . . 1_655 ?
O10 S2 O8 K1 -110.0(4) . . . . ?
O10 S2 O8 K2 146.0(2) . . . . ?
O10 S2 O8 K2 -5.1(3) . . . 1_655 ?
O10 S2 O9 K2 -22.6(3) . . . 3_665 ?
O10 S2 O9 K2 -144.7(2) . . . . ?
N1 S3 O5 K2 27.6(7) . . . 3_666 ?
N1 S3 O6 K1 105.8(2) . . . 1_655 ?
N1 S3 O6 K2 -47.7(7) . . . 3_766 ?
N1 S3 O7 K1 101.8(3) . . . . ?
N1 S3 O7 K1 -105.5(2) . . . 1_655 ?
N2 S2 O8 K1 2.1(5) . . . . ?
N2 S2 O8 K2 -101.9(2) . . . . ?
N2 S2 O8 K2 107.0(2) . . . 1_655 ?
N2 S2 O9 K2 -134.35(19) . . . 3_665 ?
N2 S2 O9 K2 103.54(19) . . . . ?
N2 S2 O10 K2 -107.7(2) . . . 1_655 ?
N2 S2 O10 K2 133.53(18) . . . 3_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
