# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1996651'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 K2 O18 S3 U2'
_chemical_formula_sum            'H4 K2 O18 S3 U2'
_chemical_formula_weight         942.47
_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'
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'
U U -9.6767 9.6646 '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                   8.229(6)
_cell_length_b                   14.862(10)
_cell_length_c                   13.319(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.921(14)
_cell_angle_gamma                90
_cell_volume                     1626.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      35.59
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    20.871
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.848
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9109
_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         27.490
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      100(3)
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3092
_reflns_number_total             3728
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      0.985
_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)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O18W-H18B = O18W-H18A
 0.98 with sigma of 0.02
 H18B-H18A
 1.45 with sigma of 0.02
 H18A-H18B
 1.5 with sigma of 0.02
 O17W-H17A = O17W-H17B
 0.98 with sigma of 0.02
 H17A-H17B
 1.5 with sigma of 0.02
;
_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
U1 U 0.66899(3) 0.50511(2) 0.82700(2) 0.00542(6) Uani 1 1 d . . . . .
U2 U 0.20814(3) 0.82655(2) 1.01778(2) 0.00489(6) Uani 1 1 d . . . . .
K1 K 0.70811(18) 0.62553(10) 0.39773(10) 0.0188(3) Uani 1 1 d . . . . .
K2 K 1.18811(18) 0.55769(9) 0.85507(11) 0.0170(3) Uani 1 1 d . . . . .
S1 S 0.51744(18) 0.65077(9) 1.01216(10) 0.0065(3) Uani 1 1 d . . . . .
S2 S 0.69435(18) 0.27739(9) 0.73867(10) 0.0056(3) Uani 1 1 d . . . . .
S3 S 0.94108(18) 0.51891(9) 0.63090(10) 0.0056(3) Uani 1 1 d . . . . .
O1 O 0.5289(5) 0.4983(3) 0.7220(3) 0.0090(8) Uani 1 1 d . . . . .
O2 O 0.8040(5) 0.5094(3) 0.9358(3) 0.0094(8) Uani 1 1 d . . . . .
O3 O 0.0297(5) 0.7632(3) 1.0303(3) 0.0088(9) Uani 1 1 d . . . . .
O4 O 0.3882(5) 0.8887(3) 1.0021(3) 0.0090(9) Uani 1 1 d . . . . .
O5 O 0.3566(5) 0.6928(3) 1.0241(3) 0.0094(9) Uani 1 1 d . . . . .
O6 O 0.5323(5) 0.5767(3) 1.0876(3) 0.0065(8) Uani 1 1 d . . . . .
O7 O 0.6509(5) 0.7131(3) 1.0256(3) 0.0137(9) Uani 1 1 d . . . . .
O8 O 0.5080(5) 0.6099(3) 0.9091(3) 0.0093(9) Uani 1 1 d . . . . .
O9 O 0.7622(5) 0.3588(3) 0.7906(3) 0.0085(8) Uani 1 1 d . . . . .
O10 O 0.5229(5) 0.2894(3) 0.7126(3) 0.0090(9) Uani 1 1 d . . . . .
O11 O 0.7204(5) 0.1985(3) 0.8061(3) 0.0086(9) Uani 1 1 d . . . . .
O12 O 0.7892(5) 0.2604(3) 0.6489(3) 0.0088(9) Uani 1 1 d . . . . .
O13 O 0.9135(5) 0.5193(2) 0.7412(3) 0.0064(8) Uani 1 1 d . . . . .
O14 O 0.9388(5) 0.4250(3) 0.5953(3) 0.0078(8) Uani 1 1 d . . . . .
O15 O 1.1096(5) 0.5527(3) 0.6203(3) 0.0089(9) Uani 1 1 d . . . . .
O16 O 0.8203(5) 0.5744(3) 0.5780(3) 0.0087(9) Uani 1 1 d . . . . .
O17W O 1.1494(6) 0.3736(3) 0.8004(4) 0.0177(10) Uani 1 1 d D . . . .
O18W O 0.7075(5) 0.6602(3) 0.7604(3) 0.0105(9) Uani 1 1 d D . . . .
H18A H 0.618(6) 0.702(4) 0.757(5) 0.04(2) Uiso 1 1 d D . . . .
H18B H 0.759(8) 0.675(5) 0.699(3) 0.05(3) Uiso 1 1 d D . . . .
H17A H 1.036(3) 0.358(5) 0.804(5) 0.03(2) Uiso 1 1 d D . . . .
H17B H 1.198(8) 0.335(5) 0.853(5) 0.08(4) Uiso 1 1 d 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
U1 O1 1.769(4) . ?
U1 O2 1.781(4) . ?
U1 O6 2.389(4) 3_667 ?
U1 O8 2.350(4) . ?
U1 O9 2.364(4) . ?
U1 O13 2.373(4) . ?
U1 O18W 2.495(4) . ?
U2 O3 1.760(4) . ?
U2 O4 1.767(4) . ?
U2 O5 2.333(4) . ?
U2 O11 2.418(4) 3_667 ?
U2 O12 2.429(4) 2_656 ?
U2 O14 2.385(4) 2_656 ?
U2 O15 2.420(4) 4_476 ?
K1 U2 4.396(3) 4_675 ?
K1 U2 4.546(3) 4_575 ?
K1 K2 4.447(3) 3_766 ?
K1 S3 3.633(3) 3_766 ?
K1 O1 3.068(4) 3_666 ?
K1 O4 3.047(5) 4_575 ?
K1 O7 2.992(4) 4_575 ?
K1 O10 2.662(4) 3_666 ?
K1 O14 2.998(5) 3_766 ?
K1 O15 3.060(4) 3_766 ?
K1 O16 2.639(4) . ?
K1 O17W 2.942(5) 3_766 ?
K2 S1 3.614(3) 1_655 ?
K2 S2 3.644(3) 2_756 ?
K2 S3 3.572(3) . ?
K2 O2 2.956(5) 3_767 ?
K2 O5 3.272(4) 1_655 ?
K2 O6 3.112(4) 3_767 ?
K2 O8 2.803(5) 1_655 ?
K2 O11 3.118(4) 2_756 ?
K2 O12 3.019(5) 2_756 ?
K2 O13 2.717(4) . ?
K2 O15 3.161(5) . ?
K2 O17W 2.844(5) . ?
S1 O5 1.479(4) . ?
S1 O6 1.492(4) . ?
S1 O7 1.441(4) . ?
S1 O8 1.499(4) . ?
S2 O9 1.488(4) . ?
S2 O10 1.447(4) . ?
S2 O11 1.485(4) . ?
S2 O12 1.483(4) . ?
S3 O13 1.498(4) . ?
S3 O14 1.473(4) . ?
S3 O15 1.488(4) . ?
S3 O16 1.447(4) . ?
O1 K1 3.068(4) 3_666 ?
O2 K2 2.956(5) 3_767 ?
O4 K1 3.047(5) 4_576 ?
O5 K2 3.272(4) 1_455 ?
O6 U1 2.389(4) 3_667 ?
O6 K2 3.112(4) 3_767 ?
O7 K1 2.992(4) 4_576 ?
O8 K2 2.803(5) 1_455 ?
O10 K1 2.662(4) 3_666 ?
O11 U2 2.418(4) 3_667 ?
O11 K2 3.118(4) 2_746 ?
O12 U2 2.429(4) 2_646 ?
O12 K2 3.019(5) 2_746 ?
O14 U2 2.385(4) 2_646 ?
O14 K1 2.998(5) 3_766 ?
O15 U2 2.420(4) 4_675 ?
O15 K1 3.060(4) 3_766 ?
O17W K1 2.942(5) 3_766 ?

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 U1 O2 177.55(19) . . ?
O1 U1 O6 84.69(17) . 3_667 ?
O1 U1 O8 92.64(17) . . ?
O1 U1 O9 89.42(16) . . ?
O1 U1 O13 99.14(17) . . ?
O1 U1 O18W 82.04(16) . . ?
O2 U1 O6 92.85(16) . 3_667 ?
O2 U1 O8 86.61(17) . . ?
O2 U1 O9 90.25(16) . . ?
O2 U1 O13 83.06(17) . . ?
O2 U1 O18W 99.84(16) . . ?
O6 U1 O18W 137.97(13) 3_667 . ?
O8 U1 O6 72.23(14) . 3_667 ?
O8 U1 O9 154.34(14) . . ?
O8 U1 O13 132.60(14) . . ?
O8 U1 O18W 68.78(14) . . ?
O9 U1 O6 82.52(14) . 3_667 ?
O9 U1 O13 72.00(13) . . ?
O9 U1 O18W 136.73(14) . . ?
O13 U1 O6 154.13(13) . 3_667 ?
O13 U1 O18W 67.73(13) . . ?
O3 U2 O4 178.46(18) . . ?
O3 U2 O5 88.78(17) . . ?
O3 U2 O11 89.36(16) . 3_667 ?
O3 U2 O12 85.18(16) . 2_656 ?
O3 U2 O14 89.39(17) . 2_656 ?
O3 U2 O15 92.18(16) . 4_476 ?
O4 U2 O5 90.52(17) . . ?
O4 U2 O11 91.78(16) . 3_667 ?
O4 U2 O12 93.28(16) . 2_656 ?
O4 U2 O14 90.33(17) . 2_656 ?
O4 U2 O15 89.20(16) . 4_476 ?
O5 U2 O11 74.48(13) . 3_667 ?
O5 U2 O12 70.06(14) . 2_656 ?
O5 U2 O14 142.53(13) . 2_656 ?
O5 U2 O15 143.27(14) . 4_476 ?
O11 U2 O12 144.20(14) 3_667 2_656 ?
O11 U2 O15 68.82(13) 3_667 4_476 ?
O14 U2 O11 142.91(13) 2_656 3_667 ?
O14 U2 O12 72.50(14) 2_656 2_656 ?
O14 U2 O15 74.20(14) 2_656 4_476 ?
O15 U2 O12 146.61(13) 4_476 2_656 ?
U2 K1 U2 133.94(5) 4_675 4_575 ?
U2 K1 K2 99.34(4) 4_675 3_766 ?
K2 K1 U2 125.06(4) 3_766 4_575 ?
S3 K1 U2 150.20(5) 3_766 4_575 ?
S3 K1 U2 53.12(5) 3_766 4_675 ?
S3 K1 K2 51.28(4) 3_766 3_766 ?
O1 K1 U2 147.63(9) 3_666 4_675 ?
O1 K1 U2 73.37(9) 3_666 4_575 ?
O1 K1 K2 51.75(9) 3_666 3_766 ?
O1 K1 S3 94.51(10) 3_666 3_766 ?
O4 K1 U2 131.29(9) 4_575 4_675 ?
O4 K1 U2 14.46(8) 4_575 4_575 ?
O4 K1 K2 120.45(9) 4_575 3_766 ?
O4 K1 S3 135.77(10) 4_575 3_766 ?
O4 K1 O1 69.77(12) 4_575 3_666 ?
O4 K1 O15 114.47(12) 4_575 3_766 ?
O7 K1 U2 60.18(9) 4_575 4_575 ?
O7 K1 U2 80.49(9) 4_575 4_675 ?
O7 K1 K2 164.47(10) 4_575 3_766 ?
O7 K1 S3 133.02(10) 4_575 3_766 ?
O7 K1 O1 131.44(13) 4_575 3_666 ?
O7 K1 O4 68.36(12) 4_575 4_575 ?
O7 K1 O14 111.33(12) 4_575 3_766 ?
O7 K1 O15 146.16(12) 4_575 3_766 ?
O10 K1 U2 138.82(10) 3_666 4_675 ?
O10 K1 U2 59.06(10) 3_666 4_575 ?
O10 K1 K2 91.86(10) 3_666 3_766 ?
O10 K1 S3 140.51(11) 3_666 3_766 ?
O10 K1 O1 65.22(12) 3_666 3_666 ?
O10 K1 O4 71.06(13) 3_666 4_575 ?
O10 K1 O7 78.73(13) 3_666 4_575 ?
O10 K1 O14 143.12(13) 3_666 3_766 ?
O10 K1 O15 135.00(13) 3_666 3_766 ?
O10 K1 O17W 78.99(14) 3_666 3_766 ?
O14 K1 U2 30.87(8) 3_766 4_675 ?
O14 K1 U2 157.15(9) 3_766 4_575 ?
O14 K1 K2 69.31(8) 3_766 3_766 ?
O14 K1 S3 23.24(8) 3_766 3_766 ?
O14 K1 O1 117.08(12) 3_766 3_666 ?
O14 K1 O4 145.80(12) 3_766 4_575 ?
O14 K1 O15 46.15(11) 3_766 3_766 ?
O15 K1 U2 128.27(9) 3_766 4_575 ?
O15 K1 U2 73.46(9) 3_766 4_675 ?
O15 K1 K2 45.29(8) 3_766 3_766 ?
O15 K1 S3 23.77(8) 3_766 3_766 ?
O15 K1 O1 75.00(12) 3_766 3_666 ?
O16 K1 U2 90.35(10) . 4_575 ?
O16 K1 U2 55.84(9) . 4_675 ?
O16 K1 K2 116.13(10) . 3_766 ?
O16 K1 S3 71.48(10) . 3_766 ?
O16 K1 O1 118.90(13) . 3_666 ?
O16 K1 O4 80.51(13) . 4_575 ?
O16 K1 O7 76.78(13) . 4_575 ?
O16 K1 O10 147.73(14) . 3_666 ?
O16 K1 O14 66.81(12) . 3_766 ?
O16 K1 O15 70.84(12) . 3_766 ?
O16 K1 O17W 132.86(14) . 3_766 ?
O17W K1 U2 136.40(10) 3_766 4_575 ?
O17W K1 U2 85.25(11) 3_766 4_675 ?
O17W K1 K2 38.98(9) 3_766 3_766 ?
O17W K1 S3 63.47(10) 3_766 3_766 ?
O17W K1 O1 78.95(13) 3_766 3_666 ?
O17W K1 O4 143.40(13) 3_766 4_575 ?
O17W K1 O7 126.05(13) 3_766 4_575 ?
O17W K1 O14 66.36(13) 3_766 3_766 ?
O17W K1 O15 73.37(12) 3_766 3_766 ?
S1 K2 S2 69.57(5) 1_655 2_756 ?
S3 K2 S1 157.48(5) . 1_655 ?
S3 K2 S2 90.45(5) . 2_756 ?
O2 K2 S1 66.65(9) 3_767 1_655 ?
O2 K2 S2 129.16(9) 3_767 2_756 ?
O2 K2 S3 135.85(10) 3_767 . ?
O2 K2 O5 64.54(11) 3_767 1_655 ?
O2 K2 O6 64.66(11) 3_767 3_767 ?
O2 K2 O11 151.71(12) 3_767 2_756 ?
O2 K2 O12 110.76(11) 3_767 2_756 ?
O2 K2 O15 156.60(12) 3_767 . ?
O5 K2 S1 24.15(7) 1_655 1_655 ?
O5 K2 S2 64.88(9) 1_655 2_756 ?
O5 K2 S3 151.33(9) 1_655 . ?
O6 K2 S1 65.19(9) 3_767 1_655 ?
O6 K2 S2 116.95(10) 3_767 2_756 ?
O6 K2 S3 118.92(9) 3_767 . ?
O6 K2 O5 86.72(11) 3_767 1_655 ?
O6 K2 O11 113.46(12) 3_767 2_756 ?
O6 K2 O15 109.82(11) 3_767 . ?
O8 K2 S1 22.86(8) 1_655 1_655 ?
O8 K2 S2 65.02(9) 1_655 2_756 ?
O8 K2 S3 138.27(10) 1_655 . ?
O8 K2 O2 82.88(12) 1_655 3_767 ?
O8 K2 O5 45.07(11) 1_655 1_655 ?
O8 K2 O6 56.07(12) 1_655 3_767 ?
O8 K2 O11 74.58(12) 1_655 2_756 ?
O8 K2 O12 70.74(12) 1_655 2_756 ?
O8 K2 O15 113.73(12) 1_655 . ?
O8 K2 O17W 115.05(14) 1_655 . ?
O11 K2 S1 86.62(9) 2_756 1_655 ?
O11 K2 S2 23.77(7) 2_756 2_756 ?
O11 K2 S3 71.34(9) 2_756 . ?
O11 K2 O5 87.30(12) 2_756 1_655 ?
O11 K2 O15 51.62(11) 2_756 . ?
O12 K2 S1 65.35(9) 2_756 1_655 ?
O12 K2 S2 23.38(8) 2_756 2_756 ?
O12 K2 S3 100.33(9) 2_756 . ?
O12 K2 O5 51.35(11) 2_756 1_655 ?
O12 K2 O6 126.80(12) 2_756 3_767 ?
O12 K2 O11 45.62(11) 2_756 2_756 ?
O12 K2 O15 90.89(11) 2_756 . ?
O13 K2 S1 168.94(10) . 1_655 ?
O13 K2 S2 102.99(9) . 2_756 ?
O13 K2 S3 22.78(8) . . ?
O13 K2 O2 115.65(13) . 3_767 ?
O13 K2 O5 145.52(12) . 1_655 ?
O13 K2 O6 125.84(12) . 3_767 ?
O13 K2 O8 160.91(13) . 1_655 ?
O13 K2 O11 88.87(12) . 2_756 ?
O13 K2 O12 104.49(12) . 2_756 ?
O13 K2 O15 47.23(11) . . ?
O13 K2 O17W 64.92(13) . . ?
O15 K2 S1 133.71(9) . 1_655 ?
O15 K2 S2 74.12(8) . 2_756 ?
O15 K2 S3 24.58(8) . . ?
O15 K2 O5 138.86(11) . 1_655 ?
O17W K2 S1 125.96(11) . 1_655 ?
O17W K2 S2 143.35(11) . 2_756 ?
O17W K2 S3 65.13(10) . . ?
O17W K2 O2 85.04(13) . 3_767 ?
O17W K2 O5 143.53(13) . 1_655 ?
O17W K2 O6 61.14(13) . 3_767 ?
O17W K2 O11 119.84(13) . 2_756 ?
O17W K2 O12 164.04(13) . 2_756 ?
O17W K2 O15 73.15(12) . . ?
O5 S1 O6 106.4(2) . . ?
O5 S1 O8 105.4(2) . . ?
O6 S1 O8 108.4(2) . . ?
O7 S1 O5 113.3(3) . . ?
O7 S1 O6 110.8(3) . . ?
O7 S1 O8 112.2(3) . . ?
O10 S2 O9 110.4(2) . . ?
O10 S2 O11 110.6(2) . . ?
O10 S2 O12 112.0(2) . . ?
O11 S2 O9 108.8(2) . . ?
O12 S2 O9 108.2(2) . . ?
O12 S2 O11 106.7(2) . . ?
O14 S3 O13 108.6(2) . . ?
O14 S3 O15 106.6(2) . . ?
O15 S3 O13 106.3(2) . . ?
O16 S3 O13 110.0(2) . . ?
O16 S3 O14 112.7(2) . . ?
O16 S3 O15 112.5(2) . . ?
U1 O1 K1 144.74(19) . 3_666 ?
U1 O2 K2 137.50(19) . 3_767 ?
U2 O4 K1 140.05(19) . 4_576 ?
U2 O5 K2 107.16(15) . 1_455 ?
S1 O5 U2 145.6(2) . . ?
S1 O5 K2 90.98(17) . 1_455 ?
U1 O6 K2 94.51(13) 3_667 3_767 ?
S1 O6 U1 131.4(2) . 3_667 ?
S1 O6 K2 132.3(2) . 3_767 ?
S1 O7 K1 125.9(2) . 4_576 ?
U1 O8 K2 103.95(15) . 1_455 ?
S1 O8 U1 133.7(2) . . ?
S1 O8 K2 110.6(2) . 1_455 ?
S2 O9 U1 136.5(2) . . ?
S2 O10 K1 148.4(2) . 3_666 ?
U2 O11 K2 120.59(15) 3_667 2_746 ?
S2 O11 U2 136.8(2) . 3_667 ?
S2 O11 K2 98.41(19) . 2_746 ?
U2 O12 K2 112.62(14) 2_646 2_746 ?
S2 O12 U2 134.2(2) . 2_646 ?
S2 O12 K2 102.70(19) . 2_746 ?
U1 O13 K2 116.85(15) . . ?
S3 O13 U1 130.2(2) . . ?
S3 O13 K2 112.6(2) . . ?
U2 O14 K1 108.97(14) 2_646 3_766 ?
S3 O14 U2 141.5(2) . 2_646 ?
S3 O14 K1 103.4(2) . 3_766 ?
U2 O15 K1 114.70(15) 4_675 3_766 ?
U2 O15 K2 118.92(14) 4_675 . ?
K1 O15 K2 91.23(11) 3_766 . ?
S3 O15 U2 130.1(2) . 4_675 ?
S3 O15 K1 100.24(19) . 3_766 ?
S3 O15 K2 93.37(18) . . ?
S3 O16 K1 143.8(2) . . ?
K2 O17W K1 100.42(14) . 3_766 ?

_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_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1996655'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 K O17 S3 U2, H3 O, H2 O'
_chemical_formula_sum            'H7 K O19 S3 U2'
_chemical_formula_weight         922.40
_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'
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'
U U -9.6767 9.6646 '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                   11.1337(15)
_cell_length_b                   10.0463(13)
_cell_length_c                   14.697(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.280(3)
_cell_angle_gamma                90
_cell_volume                     1612.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    296(3)
_cell_measurement_theta_max      38.09
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.189
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    20.809
_exptl_absorpt_correction_T_max  0.3641
_exptl_absorpt_correction_T_min  0.2097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.800
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28887
_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         27.499
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      296(3)
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3514
_reflns_number_total             3707
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0126
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+2.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H18A-O18W
 0.98 with sigma of 0.02
 H18B-O18W
 0.98 with sigma of 0.02
 O17W-H17A
 0.98 with sigma of 0.02
 H17B-O17W
 0.98 with sigma of 0.02
 H18C_$1-O18W_$1
 0.98 with sigma of 0.02
 H17A-H17B
 1.45 with sigma of 0.02
 H19A-O19W
 0.98 with sigma of 0.02
 H19B-O19W
 0.98 with sigma of 0.02
 H19A-H19B
 1.45 with sigma of 0.02
2. Restrained angles
 H18C-O18W-H18B
 fixed at 120 with sigma of 0.02
;
_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
U1 U 0.12573(2) 0.58230(2) 0.27474(2) 0.01369(4) Uani 1 1 d . . . . .
U2 U 0.61005(2) 0.47167(2) 0.31758(2) 0.01388(4) Uani 1 1 d . . . . .
K1 K 0.52994(8) 0.20894(8) 0.54949(5) 0.03123(17) Uani 1 1 d . . . . .
S1 S 0.92747(6) 0.37106(7) 0.37817(5) 0.01424(13) Uani 1 1 d . . . . .
S2 S 0.31201(7) 0.27916(7) 0.29093(5) 0.01752(15) Uani 1 1 d . . . . .
S3 S 0.37344(6) 0.61877(7) 0.14832(5) 0.01498(14) Uani 1 1 d . . . . .
O1 O 0.0009(2) 0.5364(2) 0.18678(15) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.2489(2) 0.6293(2) 0.36360(15) 0.0229(5) Uani 1 1 d . . . . .
O3 O 0.6402(2) 0.4029(2) 0.21395(15) 0.0216(5) Uani 1 1 d . . . . .
O4 O 0.5814(2) 0.5411(2) 0.42150(15) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.9573(2) 0.2741(2) 0.45384(15) 0.0233(5) Uani 1 1 d . . . . .
O6 O 1.03464(19) 0.4583(2) 0.38090(15) 0.0202(4) Uani 1 1 d . . . . .
O7 O 0.8225(2) 0.4544(2) 0.38961(15) 0.0213(5) Uani 1 1 d . . . . .
O8 O 0.8979(2) 0.3023(2) 0.28752(14) 0.0201(4) Uani 1 1 d . . . . .
O9 O 0.4130(2) 0.3659(2) 0.28095(19) 0.0303(5) Uani 1 1 d . . . . .
O10 O 0.3327(2) 0.2223(3) 0.38369(17) 0.0355(6) Uani 1 1 d . . . . .
O11 O 0.19601(19) 0.3571(2) 0.27245(16) 0.0233(5) Uani 1 1 d . . . . .
O12 O 0.2952(2) 0.1746(2) 0.21912(18) 0.0310(6) Uani 1 1 d . . . . .
O13 O 0.45761(19) 0.6196(2) 0.23994(15) 0.0204(4) Uani 1 1 d . . . . .
O14 O 0.24833(19) 0.5847(2) 0.16201(15) 0.0199(4) Uani 1 1 d . . . . .
O15 O 0.3678(2) 0.7570(2) 0.11067(14) 0.0195(4) Uani 1 1 d . . . . .
O16 O 0.4126(2) 0.5281(2) 0.08356(16) 0.0231(5) Uani 1 1 d . . . . .
O17W O -0.0115(2) 0.7225(2) 0.34970(16) 0.0248(5) Uani 1 1 d D . . . .
H17A H -0.026(4) 0.694(6) 0.407(2) 0.09(2) Uiso 1 1 d D . . . .
H17B H -0.081(3) 0.760(4) 0.319(3) 0.050(13) Uiso 1 1 d D . . . .
O18W O 0.1769(3) 0.1517(3) 0.48229(19) 0.0361(6) Uani 1 1 d D . . . .
H18A H 0.232(4) 0.201(5) 0.450(4) 0.083(19) Uiso 1 1 d D . . . .
H18B H 0.103(4) 0.206(5) 0.469(4) 0.10(2) Uiso 1 1 d D . . . .
H18C H 0.156(7) 0.057(3) 0.486(5) 0.12(3) Uiso 1 1 d D . . . .
O19W O 0.1713(3) -0.0918(3) 0.4544(2) 0.0461(8) Uani 1 1 d D . . . .
H19A H 0.107(4) -0.101(6) 0.401(3) 0.09(2) Uiso 1 1 d D . . . .
H19B H 0.138(6) -0.148(7) 0.496(3) 0.15(3) Uiso 1 1 d 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
U1 O1 1.764(2) . ?
U1 O2 1.763(2) . ?
U1 O6 2.374(2) 1_455 ?
U1 O8 2.387(2) 2_655 ?
U1 O11 2.396(2) . ?
U1 O14 2.344(2) . ?
U1 O17W 2.488(2) . ?
U2 O3 1.763(2) . ?
U2 O4 1.764(2) . ?
U2 O7 2.401(2) . ?
U2 O9 2.402(2) . ?
U2 O12 2.405(2) 2_655 ?
U2 O13 2.374(2) . ?
U2 O15 2.392(2) 2_645 ?
K1 U2 4.2110(9) 3_666 ?
K1 U2 4.2706(9) 4_566 ?
K1 K1 4.4504(16) 3_656 ?
K1 S3 3.4138(11) 2_645 ?
K1 O2 3.018(2) 3_666 ?
K1 O3 2.730(2) 4_566 ?
K1 O4 2.869(2) 3_666 ?
K1 O10 2.947(3) . ?
K1 O15 2.849(2) 2_645 ?
K1 O16 2.832(2) 2_645 ?
K1 O16 2.808(2) 4_566 ?
S1 O5 1.467(2) . ?
S1 O6 1.475(2) . ?
S1 O7 1.474(2) . ?
S1 O8 1.480(2) . ?
S2 O9 1.452(2) . ?
S2 O10 1.454(3) . ?
S2 O11 1.489(2) . ?
S2 O12 1.475(2) . ?
S3 K1 3.4138(11) 2_655 ?
S3 O13 1.482(2) . ?
S3 O14 1.486(2) . ?
S3 O15 1.492(2) . ?
S3 O16 1.445(2) . ?
O2 K1 3.018(2) 3_666 ?
O3 K1 2.730(2) 4_565 ?
O4 K1 2.869(2) 3_666 ?
O6 U1 2.374(2) 1_655 ?
O8 U1 2.387(2) 2_645 ?
O12 U2 2.405(2) 2_645 ?
O15 U2 2.392(2) 2_655 ?
O15 K1 2.849(2) 2_655 ?
O16 K1 2.833(2) 2_655 ?
O16 K1 2.808(2) 4_565 ?

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 U1 O6 88.16(9) . 1_455 ?
O1 U1 O8 87.08(9) . 2_655 ?
O1 U1 O11 87.46(9) . . ?
O1 U1 O14 88.22(9) . . ?
O1 U1 O17W 90.47(10) . . ?
O2 U1 O1 179.11(11) . . ?
O2 U1 O6 91.37(9) . 1_455 ?
O2 U1 O8 92.72(9) . 2_655 ?
O2 U1 O11 93.12(9) . . ?
O2 U1 O14 92.58(9) . . ?
O2 U1 O17W 88.65(9) . . ?
O6 U1 O8 135.14(8) 1_455 2_655 ?
O6 U1 O11 72.33(8) 1_455 . ?
O6 U1 O17W 68.14(8) 1_455 . ?
O8 U1 O11 151.71(8) 2_655 . ?
O8 U1 O17W 67.33(8) 2_655 . ?
O11 U1 O17W 140.46(8) . . ?
O14 U1 O6 148.51(8) . 1_455 ?
O14 U1 O8 75.83(8) . 2_655 ?
O14 U1 O11 76.27(8) . . ?
O14 U1 O17W 143.15(8) . . ?
O3 U2 O4 179.43(11) . . ?
O3 U2 O7 90.85(9) . . ?
O3 U2 O9 87.32(10) . . ?
O3 U2 O12 88.41(10) . 2_655 ?
O3 U2 O13 93.96(9) . . ?
O3 U2 O15 90.41(9) . 2_645 ?
O4 U2 O7 88.65(9) . . ?
O4 U2 O9 93.26(10) . . ?
O4 U2 O12 91.18(10) . 2_655 ?
O4 U2 O13 86.28(9) . . ?
O4 U2 O15 89.72(9) . 2_645 ?
O7 U2 O9 147.62(8) . . ?
O7 U2 O12 73.90(8) . 2_655 ?
O9 U2 O12 138.27(8) . 2_655 ?
O13 U2 O7 143.84(8) . . ?
O13 U2 O9 68.49(8) . . ?
O13 U2 O12 70.44(8) . 2_655 ?
O13 U2 O15 141.14(7) . 2_645 ?
O15 U2 O7 74.50(8) 2_645 . ?
O15 U2 O9 73.19(8) 2_645 . ?
O15 U2 O12 148.36(8) 2_645 2_655 ?
U2 K1 U2 85.708(16) 3_666 4_566 ?
U2 K1 U2 92.881(17) 3_666 . ?
U2 K1 U2 154.74(2) 4_566 . ?
U2 K1 K1 83.78(2) 4_566 3_656 ?
U2 K1 K1 145.60(3) 3_666 3_656 ?
K1 K1 U2 110.01(3) 3_656 . ?
S3 K1 U2 51.196(17) 2_645 . ?
S3 K1 U2 129.00(3) 2_645 4_566 ?
S3 K1 U2 143.53(2) 2_645 3_666 ?
S3 K1 K1 61.53(2) 2_645 3_656 ?
O2 K1 U2 74.96(5) 3_666 . ?
O2 K1 U2 80.35(5) 3_666 4_566 ?
O2 K1 U2 74.85(5) 3_666 3_666 ?
O2 K1 K1 134.75(6) 3_666 3_656 ?
O2 K1 S3 97.84(5) 3_666 2_645 ?
O3 K1 U2 92.64(5) 4_566 3_666 ?
O3 K1 U2 14.43(5) 4_566 4_566 ?
O3 K1 U2 141.67(5) 4_566 . ?
O3 K1 K1 85.05(5) 4_566 3_656 ?
O3 K1 S3 118.86(6) 4_566 2_645 ?
O3 K1 O2 70.03(7) 4_566 3_666 ?
O3 K1 O4 111.18(7) 4_566 3_666 ?
O3 K1 O10 152.16(8) 4_566 . ?
O3 K1 O15 128.18(7) 4_566 2_645 ?
O3 K1 O16 102.94(7) 4_566 2_645 ?
O3 K1 O16 68.73(7) 4_566 4_566 ?
O4 K1 U2 18.96(5) 3_666 3_666 ?
O4 K1 U2 104.66(5) 3_666 4_566 ?
O4 K1 U2 75.90(5) 3_666 . ?
O4 K1 K1 146.39(6) 3_666 3_656 ?
O4 K1 S3 125.17(5) 3_666 2_645 ?
O4 K1 O2 78.82(7) 3_666 3_666 ?
O4 K1 O10 79.01(7) 3_666 . ?
O10 K1 U2 140.32(6) . 4_566 ?
O10 K1 U2 93.75(6) . 3_666 ?
O10 K1 U2 64.94(5) . . ?
O10 K1 K1 74.51(6) . 3_656 ?
O10 K1 S3 67.41(6) . 2_645 ?
O10 K1 O2 137.72(7) . 3_666 ?
O15 K1 U2 27.30(4) 2_645 . ?
O15 K1 U2 142.11(5) 2_645 4_566 ?
O15 K1 U2 119.87(5) 2_645 3_666 ?
O15 K1 K1 87.04(5) 2_645 3_656 ?
O15 K1 S3 25.59(4) 2_645 2_645 ?
O15 K1 O2 80.42(6) 2_645 3_666 ?
O15 K1 O4 103.20(7) 2_645 3_666 ?
O15 K1 O10 70.28(7) 2_645 . ?
O16 K1 U2 59.71(5) 4_566 4_566 ?
O16 K1 U2 109.26(5) 2_645 4_566 ?
O16 K1 U2 142.59(5) 4_566 . ?
O16 K1 U2 109.65(5) 4_566 3_666 ?
O16 K1 U2 75.54(5) 2_645 . ?
O16 K1 U2 164.38(5) 2_645 3_666 ?
O16 K1 K1 38.10(5) 4_566 3_656 ?
O16 K1 K1 37.71(5) 2_645 3_656 ?
O16 K1 S3 99.32(5) 4_566 2_645 ?
O16 K1 S3 24.57(5) 2_645 2_645 ?
O16 K1 O2 138.66(7) 4_566 3_666 ?
O16 K1 O2 111.22(7) 2_645 3_666 ?
O16 K1 O4 145.74(7) 2_645 3_666 ?
O16 K1 O4 119.10(7) 4_566 3_666 ?
O16 K1 O10 71.98(8) 2_645 . ?
O16 K1 O10 83.61(7) 4_566 . ?
O16 K1 O15 124.48(7) 4_566 2_645 ?
O16 K1 O15 50.04(6) 2_645 2_645 ?
O16 K1 O16 75.81(7) 4_566 2_645 ?
O5 S1 O6 108.20(13) . . ?
O5 S1 O7 110.94(13) . . ?
O5 S1 O8 110.49(13) . . ?
O6 S1 O8 109.79(13) . . ?
O7 S1 O6 108.36(13) . . ?
O7 S1 O8 109.02(12) . . ?
O9 S2 O10 110.27(15) . . ?
O9 S2 O11 109.07(13) . . ?
O9 S2 O12 110.33(16) . . ?
O10 S2 O11 110.51(15) . . ?
O10 S2 O12 111.46(16) . . ?
O12 S2 O11 105.06(13) . . ?
O13 S3 K1 121.57(10) . 2_655 ?
O13 S3 O14 108.73(13) . . ?
O13 S3 O15 107.75(12) . . ?
O14 S3 K1 129.52(9) . 2_655 ?
O14 S3 O15 107.01(13) . . ?
O15 S3 K1 55.55(9) . 2_655 ?
O16 S3 K1 54.57(9) . 2_655 ?
O16 S3 O13 112.52(14) . . ?
O16 S3 O14 110.82(13) . . ?
O16 S3 O15 109.80(13) . . ?
U1 O2 K1 155.48(12) . 3_666 ?
U2 O3 K1 142.87(11) . 4_565 ?
U2 O4 K1 129.15(11) . 3_666 ?
S1 O6 U1 137.86(13) . 1_655 ?
S1 O7 U2 136.52(13) . . ?
S1 O8 U1 140.00(13) . 2_645 ?
S2 O9 U2 159.05(16) . . ?
S2 O10 K1 138.49(15) . . ?
S2 O11 U1 140.17(13) . . ?
S2 O12 U2 139.85(14) . 2_645 ?
S3 O13 U2 134.33(13) . . ?
S3 O14 U1 142.09(13) . . ?
U2 O15 K1 119.59(8) 2_655 2_655 ?
S3 O15 U2 133.04(12) . 2_655 ?
S3 O15 K1 98.86(10) . 2_655 ?
K1 O16 K1 104.19(7) 4_565 2_655 ?
S3 O16 K1 100.86(11) . 2_655 ?
S3 O16 K1 149.65(14) . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT417_Compound_8          
;
PROBLEM: Short Inter D-H..H-D       H18C     ..H19A     .       2.03 Ang.  
RESPONSE: These are the part of Zundel cation.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1996653'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O27 S5 U3, 3.5(K), 2(O)'
_chemical_formula_sum            'K3.50 O29 S5 U3'
_chemical_formula_weight         1475.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 '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                   9.8901(3)
_cell_length_b                   16.1105(5)
_cell_length_c                   17.2862(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.038(2)
_cell_angle_gamma                90
_cell_volume                     2727.23(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    296(3)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.800
_exptl_absorpt_correction_T_max  0.3382
_exptl_absorpt_correction_T_min  0.1961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26393
_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         27.492
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      296(3)
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4615
_reflns_number_total             6259
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+13.5932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O29A) \\sim Ueq, Uanis(O29B) \\sim Ueq, Uanis(O29C) \\sim Ueq,
Uanis(O29D) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(K4B) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.012
Uanis(O28A) = Uanis(O28B)
Uanis(O29A) = Uanis(O29C) = Uanis(O24)
Uanis(O29B) = Uanis(O29D) = Uanis(O24)
2. Others
 Sof(O28A)=1-FVAR(1)
 Sof(O28B)=FVAR(1)
 Fixed Sof: K3(0.5) K4A(0.2) K4B(0.2) K4C(0.6) O29A(0.25) O29B(0.25)
 O29C(0.25) O29D(0.25)
;
_atom_sites_solution_hydrogens   .
_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
U1 U 0.99943(3) 0.74679(2) 0.52165(2) 0.01534(10) Uani 1 1 d . . . . .
U2 U 0.50238(3) 0.64438(2) 0.60581(2) 0.01567(10) Uani 1 1 d . . . . .
U3 U 0.42653(3) 0.85438(2) 0.31350(2) 0.01582(10) Uani 1 1 d . . . . .
K1 K 0.6954(3) 0.38866(18) 0.63426(19) 0.0560(8) Uani 1 1 d . . . . .
K2 K 0.8045(3) 0.51750(16) 0.41637(17) 0.0416(7) Uani 1 1 d . . . . .
K3 K 1.0000 1.0000 0.5000 0.0719(15) Uani 1 2 d . . P . .
K4A K 0.7313(12) 0.9580(7) 0.4744(9) 0.036(3) Uani 0.2 1 d . . P . .
K4B K 0.6704(14) 0.9271(10) 0.5387(12) 0.063(4) Uani 0.2 1 d . U P . .
K4C K 0.6552(4) 0.8762(2) 0.6105(3) 0.0309(10) Uani 0.6 1 d . . P . .
S1 S 1.2134(2) 0.69382(15) 0.70512(14) 0.0175(5) Uani 1 1 d . . . . .
S2 S 0.8487(2) 0.57750(14) 0.61546(14) 0.0159(5) Uani 1 1 d . . . . .
S3 S 0.6491(2) 0.71281(15) 0.43566(14) 0.0172(5) Uani 1 1 d . . . . .
S4 S 0.6027(2) 0.52968(15) 0.78494(14) 0.0206(5) Uani 1 1 d . . . . .
S5 S 0.3234(2) 0.82322(15) 0.50257(14) 0.0183(5) Uani 1 1 d . . . . .
O1 O 1.0900(7) 0.6617(4) 0.4924(4) 0.0272(17) Uani 1 1 d . . . . .
O2 O 0.9109(7) 0.8334(4) 0.5510(4) 0.0254(16) Uani 1 1 d . . . . .
O3 O 0.4172(6) 0.5755(4) 0.5366(4) 0.0240(16) Uani 1 1 d . . . . .
O4 O 0.5856(7) 0.7140(4) 0.6742(4) 0.0253(16) Uani 1 1 d . . . . .
O5 O 0.3771(7) 0.7595(4) 0.2694(4) 0.0249(16) Uani 1 1 d . . . . .
O6 O 0.4767(6) 0.9485(4) 0.3589(4) 0.0221(15) Uani 1 1 d . . . . .
O7 O 1.2920(7) 0.6367(4) 0.6610(4) 0.0245(16) Uani 1 1 d . . . . .
O8 O 1.1231(7) 0.6414(4) 0.7455(4) 0.0223(15) Uani 1 1 d . . . . .
O9 O 1.3026(7) 0.7440(5) 0.7592(4) 0.0306(17) Uani 1 1 d . . . . .
O10 O 1.1289(6) 0.7486(4) 0.6479(4) 0.0195(14) Uani 1 1 d . . . . .
O11 O 0.9273(7) 0.5200(4) 0.5752(4) 0.0335(19) Uani 1 1 d . . . . .
O12 O 0.8691(7) 0.5625(4) 0.6998(4) 0.0234(16) Uani 1 1 d . . . . .
O13 O 0.8861(7) 0.6650(4) 0.6030(4) 0.0255(16) Uani 1 1 d . . . . .
O14 O 0.7016(6) 0.5675(4) 0.5860(4) 0.0223(16) Uani 1 1 d . . . . .
O15 O 0.5775(7) 0.6447(4) 0.3945(4) 0.0290(17) Uani 1 1 d . . . . .
O16 O 0.6135(7) 0.7218(4) 0.5157(4) 0.0255(16) Uani 1 1 d . . . . .
O17 O 0.7983(6) 0.6983(4) 0.4431(4) 0.0180(14) Uani 1 1 d . . . . .
O18 O 0.6176(6) 0.7938(4) 0.3954(4) 0.0208(15) Uani 1 1 d . . . . .
O19 O 0.6785(8) 0.4533(5) 0.7879(5) 0.046(2) Uani 1 1 d . . . . .
O20 O 0.4963(9) 0.5284(6) 0.8347(5) 0.050(2) Uani 1 1 d . . . . .
O21 O 0.6916(7) 0.6021(4) 0.8093(4) 0.0279(17) Uani 1 1 d . . . . .
O22 O 0.5373(7) 0.5423(4) 0.7035(4) 0.0265(16) Uani 1 1 d . . . . .
O23 O 0.4051(7) 0.8948(5) 0.5235(5) 0.039(2) Uani 1 1 d . . . . .
O24 O 0.3599(7) 0.7552(4) 0.5564(4) 0.0309(15) Uani 1 1 d . . . . .
O25 O 0.1773(6) 0.8422(4) 0.5057(4) 0.0187(14) Uani 1 1 d . . . . .
O26 O 0.3378(6) 0.7939(4) 0.4238(4) 0.0233(16) Uani 1 1 d . . . . .
O27W O 0.9769(8) 0.8002(5) 0.3871(4) 0.046(2) Uani 1 1 d . . . . .
O28A O 0.579(6) 0.827(3) 0.798(3) 0.083(5) Uani 0.25(2) 1 d . . P A 2
O28B O 0.5447(18) 0.8722(9) 0.7584(10) 0.083(5) Uani 0.75(2) 1 d . . P A 1
O29A O 1.390(3) 0.3821(17) 0.7722(17) 0.0309(15) Uani 0.25 1 d . U P B 4
O29B O 1.312(3) 0.4111(18) 0.8123(17) 0.0309(15) Uani 0.25 1 d . U P C 3
O29C O 1.239(3) 0.4389(18) 0.7477(18) 0.0309(15) Uani 0.25 1 d . U P D 2
O29D O 1.132(3) 0.4505(17) 0.7250(17) 0.0309(15) Uani 0.25 1 d . U P E 1


_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
U1 O1 1.751(6) . ?
U1 O2 1.759(6) . ?
U1 O10 2.372(6) . ?
U1 O13 2.326(6) . ?
U1 O17 2.378(6) . ?
U1 O25 2.381(6) 1_655 ?
U1 O27W 2.460(7) . ?
U2 O3 1.759(7) . ?
U2 O4 1.750(7) . ?
U2 O7 2.410(6) 1_455 ?
U2 O14 2.392(6) . ?
U2 O16 2.381(6) . ?
U2 O22 2.348(7) . ?
U2 O24 2.359(7) . ?
U3 O5 1.748(6) . ?
U3 O6 1.747(7) . ?
U3 O8 2.409(6) 4_575 ?
U3 O12 2.380(7) 4_575 ?
U3 O18 2.404(6) . ?
U3 O21 2.418(7) 4_575 ?
U3 O26 2.413(6) . ?
S1 O7 1.483(7) . ?
S1 O8 1.475(6) . ?
S1 O9 1.441(7) . ?
S1 O10 1.491(6) . ?
S2 O11 1.448(7) . ?
S2 O12 1.465(7) . ?
S2 O13 1.480(7) . ?
S2 O14 1.482(6) . ?
S3 O15 1.439(7) . ?
S3 O16 1.482(7) . ?
S3 O17 1.482(6) . ?
S3 O18 1.491(6) . ?
S4 O19 1.438(8) . ?
S4 O20 1.450(7) . ?
S4 O21 1.486(7) . ?
S4 O22 1.478(7) . ?
S5 O23 1.426(7) . ?
S5 O24 1.451(7) . ?
S5 O25 1.485(6) . ?
S5 O26 1.467(7) . ?
O7 U2 2.410(6) 1_655 ?
O8 U3 2.409(6) 4_676 ?
O12 U3 2.380(7) 4_676 ?
O21 U3 2.418(6) 4_676 ?
O25 U1 2.381(6) 1_455 ?

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 U1 O2 179.0(3) . . ?
O1 U1 O10 92.5(3) . . ?
O1 U1 O13 92.3(3) . . ?
O1 U1 O17 89.9(3) . . ?
O1 U1 O25 93.2(3) . 1_655 ?
O1 U1 O27W 89.0(3) . . ?
O2 U1 O10 87.2(3) . . ?
O2 U1 O13 88.5(3) . . ?
O2 U1 O17 90.8(3) . . ?
O2 U1 O25 85.8(3) . 1_655 ?
O2 U1 O27W 90.7(3) . . ?
O10 U1 O17 146.1(2) . . ?
O10 U1 O25 77.7(2) . 1_655 ?
O10 U1 O27W 146.3(2) . . ?
O13 U1 O10 72.2(2) . . ?
O13 U1 O17 74.0(2) . . ?
O13 U1 O25 149.5(2) . 1_655 ?
O13 U1 O27W 141.4(2) . . ?
O17 U1 O25 135.9(2) . 1_655 ?
O17 U1 O27W 67.5(2) . . ?
O25 U1 O27W 68.6(2) 1_655 . ?
O3 U2 O7 83.0(3) . 1_455 ?
O3 U2 O14 84.4(3) . . ?
O3 U2 O16 96.1(3) . . ?
O3 U2 O22 93.2(3) . . ?
O3 U2 O24 91.5(3) . . ?
O4 U2 O3 179.2(3) . . ?
O4 U2 O7 96.7(3) . 1_455 ?
O4 U2 O14 96.3(3) . . ?
O4 U2 O16 83.7(3) . . ?
O4 U2 O22 87.4(3) . . ?
O4 U2 O24 87.7(3) . . ?
O14 U2 O7 143.5(2) . 1_455 ?
O16 U2 O7 142.1(2) . 1_455 ?
O16 U2 O14 73.3(2) . . ?
O22 U2 O7 74.2(2) . 1_455 ?
O22 U2 O14 72.5(2) . . ?
O22 U2 O16 143.4(2) . . ?
O22 U2 O24 144.1(2) . . ?
O24 U2 O7 71.2(2) . 1_455 ?
O24 U2 O14 143.3(2) . . ?
O24 U2 O16 71.0(2) . . ?
O5 U3 O8 90.5(3) . 4_575 ?
O5 U3 O12 96.5(3) . 4_575 ?
O5 U3 O18 92.9(3) . . ?
O5 U3 O21 91.8(3) . 4_575 ?
O5 U3 O26 83.1(3) . . ?
O6 U3 O5 179.1(3) . . ?
O6 U3 O8 89.8(3) . 4_575 ?
O6 U3 O12 84.4(3) . 4_575 ?
O6 U3 O18 86.4(3) . . ?
O6 U3 O21 88.5(3) . 4_575 ?
O6 U3 O26 96.2(3) . . ?
O8 U3 O21 144.5(2) 4_575 4_575 ?
O8 U3 O26 143.5(2) 4_575 . ?
O12 U3 O8 72.4(2) 4_575 4_575 ?
O12 U3 O18 142.4(2) 4_575 . ?
O12 U3 O21 72.2(2) 4_575 4_575 ?
O12 U3 O26 143.9(2) 4_575 . ?
O18 U3 O8 71.2(2) . 4_575 ?
O18 U3 O21 143.9(2) . 4_575 ?
O18 U3 O26 73.3(2) . . ?
O26 U3 O21 71.8(2) . 4_575 ?
O7 S1 O10 108.2(4) . . ?
O8 S1 O7 106.5(4) . . ?
O8 S1 O10 109.4(4) . . ?
O9 S1 O7 111.4(4) . . ?
O9 S1 O8 111.7(4) . . ?
O9 S1 O10 109.5(4) . . ?
O11 S2 O12 111.4(4) . . ?
O11 S2 O13 112.1(4) . . ?
O11 S2 O14 109.4(4) . . ?
O12 S2 O13 107.5(4) . . ?
O12 S2 O14 108.4(4) . . ?
O13 S2 O14 107.9(4) . . ?
O15 S3 O16 111.8(4) . . ?
O15 S3 O17 109.8(4) . . ?
O15 S3 O18 112.3(4) . . ?
O16 S3 O17 107.3(4) . . ?
O16 S3 O18 106.8(4) . . ?
O17 S3 O18 108.6(4) . . ?
O19 S4 O20 112.6(5) . . ?
O19 S4 O21 112.1(5) . . ?
O19 S4 O22 107.9(5) . . ?
O20 S4 O21 107.0(5) . . ?
O20 S4 O22 108.1(5) . . ?
O22 S4 O21 108.9(4) . . ?
O23 S5 O24 111.6(5) . . ?
O23 S5 O25 110.1(4) . . ?
O23 S5 O26 111.8(4) . . ?
O24 S5 O25 106.7(4) . . ?
O24 S5 O26 107.7(4) . . ?
O26 S5 O25 108.8(4) . . ?
S1 O7 U2 135.7(4) . 1_655 ?
S1 O8 U3 143.0(4) . 4_676 ?
S1 O10 U1 141.6(4) . . ?
S2 O12 U3 135.5(4) . 4_676 ?
S2 O13 U1 141.2(4) . . ?
S2 O14 U2 133.1(4) . . ?
S3 O16 U2 138.7(4) . . ?
S3 O17 U1 137.8(4) . . ?
S3 O18 U3 136.6(4) . . ?
S4 O21 U3 139.9(4) . 4_676 ?
S4 O22 U2 141.4(4) . . ?
S5 O24 U2 152.4(4) . . ?
S5 O25 U1 127.6(4) . 1_455 ?
S5 O26 U3 134.1(4) . . ?

_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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1996656'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(O72 S12 U8), 2(K), 3(O)'
_chemical_formula_sum            'K2 O21 S3 U2'
_chemical_formula_weight         986.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'U24 S60 K6 O68'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 '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                   17.3051(2)
_cell_length_b                   12.56130(10)
_cell_length_c                   17.3240(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5770(10)
_cell_angle_gamma                90
_cell_volume                     3741.01(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38615
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      38.7500
_cell_measurement_theta_min      1.7780
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    18.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8580
_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         27.500
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -357.95  -5.95   0.50   60.01 -28.41 -40.00  37.99    --   704
  2  ω    -65.16   3.84   0.50   60.00    --  -38.00  96.00 -80.00  138
  3  ω    -96.81 -21.81   0.50   60.00    --  -34.00 147.98 -65.99  150
  4  ω    283.03 320.53   0.50   60.00    --  -34.00 102.00 134.00   75
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291474000
_diffrn_orient_matrix_UB_12      0.0156649000
_diffrn_orient_matrix_UB_13      0.0233380000
_diffrn_orient_matrix_UB_21      0.0014101000
_diffrn_orient_matrix_UB_22      -0.0511111000
_diffrn_orient_matrix_UB_23      0.0174825000
_diffrn_orient_matrix_UB_31      0.0291760000
_diffrn_orient_matrix_UB_32      0.0181284000
_diffrn_orient_matrix_UB_33      0.0291366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7674
_reflns_number_total             8580
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.034
_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)+(0.0272P)²+8.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0543
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5584(6)
 0.4416(6)
;
_atom_sites_solution_hydrogens   .
_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
U1 U 1.17577(2) 0.48977(3) 0.98715(2) 0.01299(7) Uani 1 1 d . . . . .
U2 U 0.99351(4) 0.49665(2) 0.67639(2) 0.01296(6) Uani 1 1 d . . . . .
U3 U 0.67755(2) 0.49330(3) 0.50916(2) 0.01451(7) Uani 1 1 d . . . . .
U4 U 0.50192(4) 0.48757(2) 0.17675(2) 0.01387(6) Uani 1 1 d . . . . .
K1 K 0.62342(14) 0.26226(14) 0.70523(14) 0.0394(5) Uani 1 1 d . . . . .
K2 K 0.96927(19) 0.25406(14) 0.4959(2) 0.0564(8) Uani 1 1 d . . . . .
K3 K 0.5131(2) 0.75160(14) 0.52991(18) 0.0528(8) Uani 1 1 d . . . . .
K4 K 0.79515(15) 0.75788(15) 0.37813(14) 0.0398(5) Uani 1 1 d . . . . .
S1 S 1.02265(10) 0.48694(15) 1.11293(9) 0.0156(4) Uani 1 1 d . . . . .
S2 S 1.18752(10) 0.48492(14) 0.77768(9) 0.0196(4) Uani 1 1 d . . . . .
S3 S 0.78407(11) 0.49995(14) 0.69887(9) 0.0187(4) Uani 1 1 d . . . . .
S4 S 0.88643(10) 0.51503(15) 0.48137(10) 0.0162(4) Uani 1 1 d . . . . .
S5 S 0.49054(11) 0.50345(15) 0.38748(9) 0.0154(4) Uani 1 1 d . . . . .
S6 S 0.38828(11) 0.50245(15) -0.01268(10) 0.0168(4) Uani 1 1 d . . . . .
O1 O 1.0195(4) 0.3720(4) 1.1073(4) 0.0344(14) Uani 1 1 d . . . . .
O2 O 0.9531(3) 0.5374(4) 1.0711(3) 0.0223(11) Uani 1 1 d . . . . .
O3 O 1.0273(4) 0.5252(6) 1.1935(3) 0.0364(16) Uani 1 1 d . . . . .
O4 O 1.0903(3) 0.5334(4) 1.0803(3) 0.0246(12) Uani 1 1 d . . . . .
O5 O 1.1754(3) 0.3545(4) 1.0151(3) 0.0280(13) Uani 1 1 d . . . . .
O6 O 1.1769(3) 0.6262(4) 0.9612(3) 0.0255(12) Uani 1 1 d . . . . .
O7W O 1.2521(3) 0.5355(5) 1.1087(3) 0.0292(13) Uani 1 1 d . . . . .
O8 O 1.1802(3) 0.4366(4) 0.8558(3) 0.0254(11) Uani 1 1 d . . . . .
O9 O 1.2515(3) 0.5622(5) 0.7854(3) 0.0363(14) Uani 1 1 d . . . . .
O10 O 1.2003(4) 0.4002(5) 0.7250(3) 0.0394(14) Uani 1 1 d . . . . .
O11 O 1.1134(3) 0.5438(5) 0.7518(3) 0.0256(12) Uani 1 1 d . . . . .
O12 O 1.0158(3) 0.3605(4) 0.6760(3) 0.0267(14) Uani 1 1 d . . . . .
O13 O 0.9708(3) 0.6329(4) 0.6750(3) 0.0306(14) Uani 1 1 d . . . . .
O14 O 0.8598(3) 0.4527(5) 0.6792(3) 0.0281(12) Uani 1 1 d . . . . .
O15 O 0.7344(4) 0.4133(5) 0.7205(3) 0.0379(14) Uani 1 1 d . . . . .
O16 O 0.7972(3) 0.5790(4) 0.7606(3) 0.0333(13) Uani 1 1 d . . . . .
O17 O 0.7479(3) 0.5553(4) 0.6249(3) 0.0250(12) Uani 1 1 d . . . . .
O18 O 0.9354(3) 0.4677(4) 0.5475(3) 0.0242(12) Uani 1 1 d . . . . .
O19 O 0.8918(4) 0.6288(5) 0.4825(4) 0.0337(14) Uani 1 1 d . . . . .
O20 O 0.9120(3) 0.4673(4) 0.4100(3) 0.0233(11) Uani 1 1 d . . . . .
O21 O 0.8062(4) 0.4764(5) 0.4859(4) 0.0360(14) Uani 1 1 d . . . . .
O22 O 0.6761(3) 0.6252(4) 0.4719(3) 0.0312(13) Uani 1 1 d . . . . .
O23 O 0.6783(3) 0.3635(4) 0.5487(3) 0.0254(12) Uani 1 1 d . . . . .
O24 O 0.6893(3) 0.4071(5) 0.3832(3) 0.0399(15) Uani 1 1 d . . . . .
O25 O 0.5545(3) 0.4562(4) 0.4410(3) 0.0185(11) Uani 1 1 d . . . . .
O26 O 0.4912(3) 0.6183(4) 0.3903(3) 0.0275(13) Uani 1 1 d . . . . .
O27 O 0.4181(3) 0.4571(4) 0.4086(3) 0.0235(11) Uani 1 1 d . . . . .
O28 O 0.5004(4) 0.4619(5) 0.3097(3) 0.0315(13) Uani 1 1 d . . . . .
O29W O 0.6221(3) 0.5622(5) 0.2351(3) 0.0347(14) Uani 1 1 d . . . . .
O30W O 0.3878(3) 0.3849(5) 0.2018(3) 0.0395(14) Uani 1 1 d . . . . .
O31 O 0.4586(3) 0.6120(4) 0.1833(3) 0.0263(12) Uani 1 1 d . . . . .
O32 O 0.5509(3) 0.3651(4) 0.1714(3) 0.0260(12) Uani 1 1 d . . . . .
O33 O 0.4185(3) 0.4514(4) 0.0612(3) 0.0260(13) Uani 1 1 d . . . . .
O34 O 0.3071(3) 0.4681(6) -0.0328(3) 0.0382(16) Uani 1 1 d . . . . .
O35 O 0.3961(4) 0.6154(5) -0.0095(3) 0.0324(14) Uani 1 1 d . . . . .
O36 O 0.4330(3) 0.4545(4) -0.0722(3) 0.0224(11) Uani 1 1 d . . . A 2
O37W O 0.6260(5) 0.7425(5) 0.3136(5) 0.0469(19) Uani 1 1 d . . . . .
O38W O 0.8127(5) 0.7659(5) 0.6227(5) 0.0491(19) Uani 1 1 d . . . . .
O39W O 0.5827(5) 0.2511(4) 0.3398(4) 0.042(3) Uani 1 1 d . . . . .
O40W O 0.8216(7) 0.2585(6) 0.3807(8) 0.092(4) Uani 1 1 d . . . . .
O41W O 0.8366(5) 0.2553(4) 0.5888(5) 0.052(3) Uani 1 1 d . . . . .
O42W O 0.6285(7) 0.7558(5) 0.6730(7) 0.074(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 2.365(5) 3_767 ?
U1 O4 2.375(5) . ?
U1 O5 1.768(5) . ?
U1 O6 1.772(5) . ?
U1 O7W 2.423(5) . ?
U1 O8 2.382(5) . ?
U1 O34 2.354(6) 1_656 ?
U2 O3 2.339(6) 3_767 ?
U2 O11 2.395(5) . ?
U2 O12 1.754(5) . ?
U2 O13 1.755(6) . ?
U2 O14 2.384(5) . ?
U2 O18 2.369(5) . ?
U2 O20 2.383(5) 3_766 ?
U3 O17 2.356(5) . ?
U3 O21 2.318(7) . ?
U3 O22 1.777(5) . ?
U3 O23 1.769(5) . ?
U3 O24 2.466(5) . ?
U3 O25 2.360(5) . ?
U3 O27 2.387(5) 3_666 ?
U4 O28 2.329(5) . ?
U4 O29W 2.397(5) . ?
U4 O30W 2.439(5) . ?
U4 O31 1.743(5) . ?
U4 O32 1.764(5) . ?
U4 O33 2.375(5) . ?
U4 O36 2.354(5) 3_665 ?
S1 O1 1.448(6) . ?
S1 O2 1.475(5) . ?
S1 O3 1.470(6) . ?
S1 O4 1.477(5) . ?
S2 O8 1.501(5) . ?
S2 O9 1.466(6) . ?
S2 O10 1.436(5) . ?
S2 O11 1.504(6) . ?
S3 O14 1.513(6) . ?
S3 O15 1.462(6) . ?
S3 O16 1.458(5) . ?
S3 O17 1.528(5) . ?
S4 O18 1.470(5) . ?
S4 O19 1.432(6) . ?
S4 O20 1.486(5) . ?
S4 O21 1.481(7) . ?
S5 O25 1.484(5) . ?
S5 O26 1.443(5) . ?
S5 O27 1.466(5) . ?
S5 O28 1.473(5) . ?
S6 O33 1.472(5) . ?
S6 O34 1.472(6) . ?
S6 O35 1.426(6) . ?
S6 O36 1.486(5) . ?
O2 U1 2.365(5) 3_767 ?
O3 U2 2.339(6) 3_767 ?
O20 U2 2.383(5) 3_766 ?
O27 U3 2.387(5) 3_666 ?
O34 U1 2.354(6) 1_454 ?
O36 U4 2.354(5) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O4 72.10(19) 3_767 . ?
O2 U1 O7W 142.99(18) 3_767 . ?
O2 U1 O8 71.58(18) 3_767 . ?
O4 U1 O7W 71.03(18) . . ?
O4 U1 O8 143.59(19) . . ?
O5 U1 O2 86.8(2) . 3_767 ?
O5 U1 O4 90.8(2) . . ?
O5 U1 O6 178.8(2) . . ?
O5 U1 O7W 90.5(2) . . ?
O5 U1 O8 89.6(2) . . ?
O5 U1 O34 87.9(2) . 1_656 ?
O6 U1 O2 94.0(2) . 3_767 ?
O6 U1 O4 88.6(2) . . ?
O6 U1 O7W 88.3(2) . . ?
O6 U1 O8 91.5(2) . . ?
O6 U1 O34 92.0(3) . 1_656 ?
O8 U1 O7W 145.37(18) . . ?
O34 U1 O2 143.1(2) 1_656 3_767 ?
O34 U1 O4 144.45(19) 1_656 . ?
O34 U1 O7W 73.46(19) 1_656 . ?
O34 U1 O8 71.95(18) 1_656 . ?
O3 U2 O11 73.9(2) 3_767 . ?
O3 U2 O14 72.30(18) 3_767 . ?
O3 U2 O18 142.6(2) 3_767 . ?
O3 U2 O20 145.10(19) 3_767 3_766 ?
O12 U2 O3 87.0(2) . 3_767 ?
O12 U2 O11 93.8(2) . . ?
O12 U2 O13 179.0(3) . . ?
O12 U2 O14 89.4(2) . . ?
O12 U2 O18 85.2(2) . . ?
O12 U2 O20 90.9(2) . 3_766 ?
O13 U2 O3 94.0(3) . 3_767 ?
O13 U2 O11 86.9(2) . . ?
O13 U2 O14 90.6(2) . . ?
O13 U2 O18 93.8(2) . . ?
O13 U2 O20 88.5(2) . 3_766 ?
O14 U2 O11 145.84(17) . . ?
O18 U2 O11 143.05(18) . . ?
O18 U2 O14 71.10(18) . . ?
O18 U2 O20 71.61(18) . 3_766 ?
O20 U2 O11 71.47(18) 3_766 . ?
O20 U2 O14 142.56(17) 3_766 . ?
O17 U3 O24 144.3(2) . . ?
O17 U3 O25 147.14(18) . . ?
O17 U3 O27 74.46(18) . 3_666 ?
O21 U3 O17 76.4(2) . . ?
O21 U3 O24 68.2(2) . . ?
O21 U3 O25 136.4(2) . . ?
O21 U3 O27 150.87(19) . 3_666 ?
O22 U3 O17 89.2(2) . . ?
O22 U3 O21 89.8(3) . . ?
O22 U3 O24 95.0(2) . . ?
O22 U3 O25 91.6(2) . . ?
O22 U3 O27 89.5(2) . 3_666 ?
O23 U3 O17 89.7(2) . . ?
O23 U3 O21 91.1(2) . . ?
O23 U3 O22 178.4(3) . . ?
O23 U3 O24 86.6(2) . . ?
O23 U3 O25 88.70(19) . . ?
O23 U3 O27 89.1(2) . 3_666 ?
O25 U3 O24 68.34(18) . . ?
O25 U3 O27 72.70(17) . 3_666 ?
O27 U3 O24 140.87(18) 3_666 . ?
O28 U4 O29W 75.2(2) . . ?
O28 U4 O30W 69.49(19) . . ?
O28 U4 O33 137.1(2) . . ?
O28 U4 O36 149.8(2) . 3_665 ?
O29W U4 O30W 144.38(19) . . ?
O31 U4 O28 90.4(2) . . ?
O31 U4 O29W 88.9(2) . . ?
O31 U4 O30W 95.7(2) . . ?
O31 U4 O32 176.8(3) . . ?
O31 U4 O33 90.1(2) . . ?
O31 U4 O36 91.2(2) . 3_665 ?
O32 U4 O28 89.5(2) . . ?
O32 U4 O29W 88.0(2) . . ?
O32 U4 O30W 87.2(2) . . ?
O32 U4 O33 92.2(2) . . ?
O32 U4 O36 87.4(2) . 3_665 ?
O33 U4 O29W 147.68(19) . . ?
O33 U4 O30W 67.81(17) . . ?
O36 U4 O29W 74.7(2) 3_665 . ?
O36 U4 O30W 140.22(18) 3_665 . ?
O36 U4 O33 73.06(18) 3_665 . ?
O1 S1 O2 111.9(3) . . ?
O1 S1 O3 112.8(4) . . ?
O1 S1 O4 113.2(4) . . ?
O2 S1 O4 106.2(3) . . ?
O3 S1 O2 106.2(3) . . ?
O3 S1 O4 105.9(3) . . ?
O8 S2 O11 108.1(3) . . ?
O9 S2 O8 109.0(3) . . ?
O9 S2 O11 108.1(3) . . ?
O10 S2 O8 108.0(3) . . ?
O10 S2 O9 112.2(4) . . ?
O10 S2 O11 111.3(3) . . ?
O14 S3 O17 105.8(3) . . ?
O15 S3 O14 108.4(4) . . ?
O15 S3 O17 110.9(3) . . ?
O16 S3 O14 111.5(3) . . ?
O16 S3 O15 111.5(4) . . ?
O16 S3 O17 108.7(3) . . ?
O18 S4 O20 106.6(3) . . ?
O18 S4 O21 106.7(3) . . ?
O19 S4 O18 111.2(3) . . ?
O19 S4 O20 112.9(4) . . ?
O19 S4 O21 112.7(4) . . ?
O21 S4 O20 106.4(3) . . ?
O26 S5 O25 112.1(3) . . ?
O26 S5 O27 113.1(3) . . ?
O26 S5 O28 112.6(3) . . ?
O27 S5 O25 106.4(3) . . ?
O27 S5 O28 106.2(3) . . ?
O28 S5 O25 105.8(3) . . ?
O33 S6 O36 105.4(3) . . ?
O34 S6 O33 108.2(3) . . ?
O34 S6 O36 106.0(3) . . ?
O35 S6 O33 112.2(3) . . ?
O35 S6 O34 112.6(4) . . ?
O35 S6 O36 112.0(3) . . ?
S1 O2 U1 145.5(3) . 3_767 ?
S1 O3 U2 151.5(4) . 3_767 ?
S1 O4 U1 138.7(3) . . ?
S2 O8 U1 139.8(3) . . ?
S2 O11 U2 134.2(3) . . ?
S3 O14 U2 141.4(3) . . ?
S3 O17 U3 133.3(3) . . ?
S4 O18 U2 144.8(3) . . ?
S4 O20 U2 137.5(3) . 3_766 ?
S4 O21 U3 154.7(4) . . ?
S5 O25 U3 143.0(3) . . ?
S5 O27 U3 135.8(3) . 3_666 ?
S5 O28 U4 150.6(4) . . ?
S6 O33 U4 140.4(3) . . ?
S6 O34 U1 147.4(4) . 1_454 ?
S6 O36 U4 137.9(3) . 3_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.885
_oxdiff_exptl_absorpt_empirical_full_min 0.430
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5584(6)
2 0.4416(6)

# start Validation Reply Form
_vrf_PLAT306_Compound_5          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O37W Check 
RESPONSE: O atom of water molecule; positions of H atoms were not determined.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1996654'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(K8 O84 S12 U8)'
_chemical_formula_sum            'K2 O21 S3 U2'
_chemical_formula_weight         986.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.465(7)
_cell_length_b                   12.605(7)
_cell_length_c                   12.944(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1870.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    296(3)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.264
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    18.171
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.503
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.21
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      296(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1713
_reflns_number_total             2237
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+10.1750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O8B) = Uanis(O8A)
Uanis(O7S) = Uanis(O7W)
2. Others
 Fixed Sof: S2(0.5) O7S(0.5) O7W(0.5) O8A(0.5) O8B(0.5)
;
_atom_sites_solution_hydrogens   .
_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
U1 U 0.32657(2) 0.50814(2) 0.82024(2) 0.02291(8) Uani 1 1 d . . . . .
K1 K 0.4596(3) 0.2500 1.0197(3) 0.0635(9) Uani 1 2 d S T P A .
K2 K 0.6720(2) 0.7500 0.4188(2) 0.0533(7) Uani 1 2 d S T P . .
S1 S 0.62992(13) 0.49182(14) 0.90453(11) 0.0234(3) Uani 1 1 d . . . . .
S2 S 0.5262(3) 0.5086(3) 0.5893(2) 0.0278(7) Uani 0.5 1 d . . . . .
O1 O 0.2924(6) 0.6382(4) 0.8555(5) 0.0591(19) Uani 1 1 d . . . . .
O2 O 0.3588(5) 0.3761(4) 0.7869(4) 0.0394(13) Uani 1 1 d . . . . .
O3 O 0.5170(4) 0.5409(4) 0.8805(4) 0.0345(12) Uani 1 1 d . . . . .
O4 O 0.6222(5) 0.3786(4) 0.9081(4) 0.0394(13) Uani 1 1 d . . . . .
O5 O 0.6675(5) 0.5393(4) 1.0031(4) 0.0384(12) Uani 1 1 d . . . . .
O6 O 0.7145(5) 0.5296(5) 0.8275(4) 0.0532(16) Uani 1 1 d . . . . .
O7S O 0.4634(10) 0.5549(11) 0.6790(10) 0.039(2) Uani 0.5 1 d . . . A 2
O7W O 0.4232(10) 0.6048(11) 0.6885(10) 0.039(2) Uani 0.5 1 d . . . A 1
O8A O 0.5580(11) 0.5954(10) 0.5233(10) 0.045(2) Uani 0.5 1 d . . . A 1
O8B O 0.5462(11) 0.5695(10) 0.4654(10) 0.045(2) Uani 0.5 1 d . . . A 2
O9 O 0.6356(4) 0.4514(5) 0.6324(4) 0.0423(14) Uani 1 1 d . . . . .
O10W O 0.5646(8) 0.2500 0.6896(8) 0.060(3) Uani 1 2 d S T P . .
O11W O 0.1959(11) 0.2500 1.0513(11) 0.107(4) Uani 1 2 d S T P . .
O12W O 0.5791(7) 0.7500 0.7545(8) 0.053(2) Uani 1 2 d S T 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
U1 K1 4.425(3) . ?
U1 K1 4.427(3) 5_667 ?
U1 O1 1.746(6) . ?
U1 O2 1.758(5) . ?
U1 O3 2.355(5) . ?
U1 O5 2.364(5) 5_667 ?
U1 O6 2.319(5) 6_557 ?
U1 O7S 2.481(13) . ?
U1 O7W 2.371(13) . ?
U1 O9 2.384(5) 6_557 ?
K1 K2 4.422(5) 2_665 ?
K1 S1 3.550(3) 3_647 ?
K1 S1 3.550(3) 5_667 ?
K1 O3 2.948(5) 5_667 ?
K1 O3 2.948(5) 3_647 ?
K1 O4 2.862(6) 7_565 ?
K1 O4 2.862(6) . ?
K1 O5 3.043(6) 5_667 ?
K1 O5 3.043(6) 3_647 ?
K1 O11W 3.051(13) . ?
K1 O12W 2.956(11) 5_667 ?
K2 U1 4.490(3) 5_666 ?
K2 U1 4.490(3) 3_656 ?
K2 K1 4.422(5) 2_664 ?
K2 O2 3.121(6) 5_666 ?
K2 O2 3.121(6) 3_656 ?
K2 O4 2.866(6) 8_765 ?
K2 O4 2.866(6) 2_664 ?
K2 O8A 2.709(13) . ?
K2 O8A 2.709(13) 7_575 ?
K2 O8B 2.760(13) 7_575 ?
K2 O8B 2.760(13) . ?
K2 O10W 3.054(10) 5_666 ?
S1 O3 1.468(5) . ?
S1 O4 1.431(5) . ?
S1 O5 1.474(5) . ?
S1 O6 1.471(5) . ?
S2 O7S 1.486(13) . ?
S2 O8A 1.435(13) . ?
S2 O8B 1.469(13) 5_666 ?
S2 O9 1.550(6) . ?
O2 K2 3.121(6) 3_646 ?
O2 K2 3.121(6) 5_666 ?
O3 K1 2.948(5) 5_667 ?
O4 K2 2.866(6) 2_665 ?
O5 U1 2.364(5) 5_667 ?
O5 K1 3.043(6) 5_667 ?
O6 U1 2.319(5) 6_657 ?
O8A S2 2.185(13) 5_666 ?
O8B S2 1.469(13) 5_666 ?
O9 U1 2.384(5) 6_657 ?
O10W K2 3.054(10) 3_646 ?
O10W K2 3.054(10) 5_666 ?
O12W K1 2.956(11) 5_667 ?

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
K1 U1 K1 92.43(4) . 5_667 ?
O1 U1 K1 128.0(2) . . ?
O1 U1 K1 49.87(19) . 5_667 ?
O1 U1 O2 178.7(3) . . ?
O1 U1 O3 87.5(2) . . ?
O1 U1 O5 89.5(3) . 5_667 ?
O1 U1 O6 88.9(3) . 6_557 ?
O1 U1 O7S 96.4(4) . . ?
O1 U1 O7W 79.1(4) . . ?
O1 U1 O9 90.5(3) . 6_557 ?
O2 U1 K1 130.56(18) . 5_667 ?
O2 U1 K1 51.32(18) . . ?
O2 U1 O3 93.0(2) . . ?
O2 U1 O5 89.5(2) . 5_667 ?
O2 U1 O6 91.4(2) . 6_557 ?
O2 U1 O7S 84.9(4) . . ?
O2 U1 O7W 102.2(4) . . ?
O2 U1 O9 88.4(2) . 6_557 ?
O3 U1 K1 37.89(13) . 5_667 ?
O3 U1 K1 67.43(14) . . ?
O3 U1 O5 72.39(18) . 5_667 ?
O3 U1 O7S 67.4(3) . . ?
O3 U1 O7W 73.4(3) . . ?
O3 U1 O9 145.0(2) . 6_557 ?
O5 U1 K1 72.88(13) 5_667 5_667 ?
O5 U1 K1 40.51(14) 5_667 . ?
O5 U1 O7S 139.0(3) 5_667 . ?
O5 U1 O7W 144.3(3) 5_667 . ?
O5 U1 O9 72.66(19) 5_667 6_557 ?
O6 U1 K1 139.27(16) 6_557 . ?
O6 U1 K1 127.74(16) 6_557 5_667 ?
O6 U1 O3 140.0(2) 6_557 . ?
O6 U1 O5 147.4(2) 6_557 5_667 ?
O6 U1 O7S 73.4(3) 6_557 . ?
O6 U1 O7W 66.8(4) 6_557 . ?
O6 U1 O9 74.8(2) 6_557 6_557 ?
O7S U1 K1 80.3(3) . 5_667 ?
O7S U1 K1 112.8(3) . . ?
O7W U1 K1 129.5(3) . . ?
O7W U1 K1 74.0(3) . 5_667 ?
O7W U1 O9 140.2(3) . 6_557 ?
O9 U1 K1 86.90(15) 6_557 . ?
O9 U1 K1 126.52(14) 6_557 5_667 ?
O9 U1 O7S 147.3(3) 6_557 . ?
K2 K1 U1 99.02(6) 2_665 . ?
S1 K1 U1 52.23(5) 5_667 . ?
S1 K1 U1 137.36(10) 3_647 . ?
S1 K1 K2 110.96(6) 5_667 2_665 ?
S1 K1 K2 110.96(6) 3_647 2_665 ?
S1 K1 S1 132.87(11) 5_667 3_647 ?
O3 K1 U1 68.27(11) 5_667 . ?
O3 K1 U1 160.87(14) 3_647 . ?
O3 K1 K2 92.43(12) 3_647 2_665 ?
O3 K1 K2 92.43(12) 5_667 2_665 ?
O3 K1 S1 23.89(10) 3_647 3_647 ?
O3 K1 S1 136.45(15) 5_667 3_647 ?
O3 K1 S1 23.89(10) 5_667 5_667 ?
O3 K1 S1 136.45(15) 3_647 5_667 ?
O3 K1 O3 126.8(2) 5_667 3_647 ?
O3 K1 O5 46.05(13) 5_667 5_667 ?
O3 K1 O5 150.05(18) 5_667 3_647 ?
O3 K1 O5 150.05(18) 3_647 5_667 ?
O3 K1 O5 46.05(13) 3_647 3_647 ?
O3 K1 O11W 91.81(17) 5_667 . ?
O3 K1 O11W 91.81(17) 3_647 . ?
O3 K1 O12W 65.18(12) 3_647 5_667 ?
O3 K1 O12W 65.18(12) 5_667 5_667 ?
O4 K1 U1 60.90(12) . . ?
O4 K1 U1 110.27(14) 7_565 . ?
O4 K1 K2 39.49(12) 7_565 2_665 ?
O4 K1 K2 39.49(12) . 2_665 ?
O4 K1 S1 78.97(11) 7_565 3_647 ?
O4 K1 S1 78.97(11) . 5_667 ?
O4 K1 S1 147.86(13) . 3_647 ?
O4 K1 S1 147.86(13) 7_565 5_667 ?
O4 K1 O3 131.92(18) . 3_647 ?
O4 K1 O3 131.92(18) 7_565 5_667 ?
O4 K1 O3 69.85(15) . 5_667 ?
O4 K1 O3 69.85(15) 7_565 3_647 ?
O4 K1 O4 69.0(2) 7_565 . ?
O4 K1 O5 139.20(17) 7_565 5_667 ?
O4 K1 O5 139.20(17) . 3_647 ?
O4 K1 O5 76.63(15) . 5_667 ?
O4 K1 O5 76.63(15) 7_565 3_647 ?
O4 K1 O11W 135.5(2) 7_565 . ?
O4 K1 O11W 135.5(2) . . ?
O4 K1 O12W 126.63(19) 7_565 5_667 ?
O4 K1 O12W 126.63(19) . 5_667 ?
O5 K1 U1 30.31(10) 5_667 . ?
O5 K1 U1 114.84(14) 3_647 . ?
O5 K1 K2 115.38(12) 5_667 2_665 ?
O5 K1 K2 115.38(12) 3_647 2_665 ?
O5 K1 S1 24.30(9) 3_647 3_647 ?
O5 K1 S1 133.50(15) 3_647 5_667 ?
O5 K1 S1 133.50(15) 5_667 3_647 ?
O5 K1 S1 24.30(9) 5_667 5_667 ?
O5 K1 O5 121.5(2) 3_647 5_667 ?
O5 K1 O11W 62.53(13) 3_647 . ?
O5 K1 O11W 62.53(13) 5_667 . ?
O11W K1 U1 74.73(19) . . ?
O11W K1 K2 170.5(3) . 2_665 ?
O11W K1 S1 71.13(9) . 5_667 ?
O11W K1 S1 71.13(9) . 3_647 ?
O12W K1 U1 121.69(10) 5_667 . ?
O12W K1 K2 115.8(2) 5_667 2_665 ?
O12W K1 S1 71.55(7) 5_667 3_647 ?
O12W K1 S1 71.55(7) 5_667 5_667 ?
O12W K1 O5 91.39(14) 5_667 3_647 ?
O12W K1 O5 91.39(14) 5_667 5_667 ?
O12W K1 O11W 73.7(3) 5_667 . ?
U1 K2 U1 92.88(8) 5_666 3_656 ?
K1 K2 U1 101.54(6) 2_664 5_666 ?
K1 K2 U1 101.54(6) 2_664 3_656 ?
O2 K2 U1 16.95(10) 5_666 5_666 ?
O2 K2 U1 77.39(12) 5_666 3_656 ?
O2 K2 U1 16.95(10) 3_656 3_656 ?
O2 K2 U1 77.39(12) 3_656 5_666 ?
O2 K2 K1 111.11(12) 3_656 2_664 ?
O2 K2 K1 111.11(12) 5_666 2_664 ?
O2 K2 O2 61.2(2) 5_666 3_656 ?
O4 K2 U1 111.94(13) 2_664 3_656 ?
O4 K2 U1 63.52(12) 2_664 5_666 ?
O4 K2 U1 63.52(12) 8_765 3_656 ?
O4 K2 U1 111.94(13) 8_765 5_666 ?
O4 K2 K1 39.43(12) 8_765 2_664 ?
O4 K2 K1 39.43(12) 2_664 2_664 ?
O4 K2 O2 76.35(16) 8_765 3_656 ?
O4 K2 O2 109.88(17) 2_664 3_656 ?
O4 K2 O2 76.35(16) 2_664 5_666 ?
O4 K2 O2 109.88(17) 8_765 5_666 ?
O4 K2 O4 68.9(2) 8_765 2_664 ?
O4 K2 O10W 135.18(18) 2_664 5_666 ?
O4 K2 O10W 135.18(18) 8_765 5_666 ?
O8A K2 U1 150.1(3) 7_575 5_666 ?
O8A K2 U1 79.9(3) 7_575 3_656 ?
O8A K2 U1 150.1(3) . 3_656 ?
O8A K2 U1 79.9(3) . 5_666 ?
O8A K2 K1 108.3(3) . 2_664 ?
O8A K2 K1 108.3(3) 7_575 2_664 ?
O8A K2 O2 137.6(3) 7_575 5_666 ?
O8A K2 O2 90.3(3) 7_575 3_656 ?
O8A K2 O2 137.6(3) . 3_656 ?
O8A K2 O2 90.3(3) . 5_666 ?
O8A K2 O4 145.9(3) 7_575 2_664 ?
O8A K2 O4 145.9(3) . 8_765 ?
O8A K2 O4 90.8(3) 7_575 8_765 ?
O8A K2 O4 90.8(3) . 2_664 ?
O8A K2 O8A 92.0(5) 7_575 . ?
O8A K2 O10W 78.5(3) 7_575 5_666 ?
O8A K2 O10W 78.5(3) . 5_666 ?
O8B K2 U1 63.6(3) . 5_666 ?
O8B K2 U1 138.6(3) . 3_656 ?
O8B K2 U1 63.6(3) 7_575 3_656 ?
O8B K2 U1 138.6(3) 7_575 5_666 ?
O8B K2 K1 115.8(3) . 2_664 ?
O8B K2 K1 115.8(3) 7_575 2_664 ?
O8B K2 O2 123.2(3) 7_575 5_666 ?
O8B K2 O2 73.0(3) 7_575 3_656 ?
O8B K2 O2 73.0(3) . 5_666 ?
O8B K2 O2 123.2(3) . 3_656 ?
O8B K2 O4 88.5(3) . 2_664 ?
O8B K2 O4 155.0(3) . 8_765 ?
O8B K2 O4 155.1(3) 7_575 2_664 ?
O8B K2 O4 88.5(3) 7_575 8_765 ?
O8B K2 O8B 111.0(5) 7_575 . ?
O8B K2 O10W 68.7(3) . 5_666 ?
O8B K2 O10W 68.7(3) 7_575 5_666 ?
O10W K2 U1 71.74(13) 5_666 3_656 ?
O10W K2 U1 71.74(13) 5_666 5_666 ?
O10W K2 K1 169.8(2) 5_666 2_664 ?
O10W K2 O2 60.51(19) 5_666 3_656 ?
O10W K2 O2 60.51(19) 5_666 5_666 ?
O3 S1 O5 105.7(3) . . ?
O3 S1 O6 107.5(4) . . ?
O4 S1 O3 111.9(3) . . ?
O4 S1 O5 113.3(3) . . ?
O4 S1 O6 112.7(3) . . ?
O6 S1 O5 105.2(3) . . ?
O7S S2 O9 107.0(6) . . ?
O8A S2 O9 111.3(6) . . ?
O8B S2 O7S 111.5(7) 5_666 . ?
O8B S2 O9 108.6(6) 5_666 . ?
U1 O2 K2 131.9(3) . 3_646 ?
U1 O2 K2 131.9(3) . 5_666 ?
K2 O2 K2 0.00(10) 3_646 5_666 ?
U1 O3 K1 112.74(19) . 5_667 ?
S1 O3 U1 144.5(3) . . ?
S1 O3 K1 101.7(2) . 5_667 ?
K1 O4 K2 101.08(18) . 2_665 ?
S1 O4 K1 128.4(3) . . ?
S1 O4 K2 121.0(3) . 2_665 ?
U1 O5 K1 109.2(2) 5_667 5_667 ?
S1 O5 U1 138.0(3) . 5_667 ?
S1 O5 K1 97.5(3) . 5_667 ?
S1 O6 U1 152.4(4) . 6_657 ?
S2 O7S U1 142.1(8) . . ?
S2 O7W U1 113.7(6) . . ?
S2 O8A K2 165.6(8) . . ?
S2 O8A K2 108.2(5) 5_666 . ?
S2 O8A S2 80.0(6) . 5_666 ?
S2 O8B K2 128.0(6) . . ?
S2 O8B K2 137.9(7) 5_666 . ?
S2 O8B S2 94.1(7) 5_666 . ?
S2 O9 U1 134.1(3) . 6_657 ?
K2 O10W K2 0.00(5) 3_646 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_Compound_6          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O10W Check 
RESPONSE: O atom of water molecule; positions of H atoms were not determined.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1996652'
loop_
_audit_author_name
_audit_author_address
'Ilya Kornyakov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K3 O30 S5 U3, 4(O)'
_chemical_formula_sum            'K3 O34 S5 U3'
_chemical_formula_weight         1535.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 '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                   12.774(4)
_cell_length_b                   11.339(3)
_cell_length_c                   20.734(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.088(6)
_cell_angle_gamma                90
_cell_volume                     3001.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(3)
_cell_measurement_theta_max      35.79
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    17.036
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      296(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5958
_reflns_number_total             6880
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+10.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
U1 U 0.22882(2) 0.09560(2) 0.70695(2) 0.01196(5) Uani 1 1 d . . . . .
U2 U 0.22096(2) 0.42528(2) 0.48369(2) 0.01405(5) Uani 1 1 d . . . . .
U3 U 0.26605(2) -0.07964(2) 0.30555(2) 0.01177(5) Uani 1 1 d . . . . .
K1 K 0.00080(11) 0.32247(13) 0.79811(7) 0.0318(3) Uani 1 1 d . . . . .
K2 K 0.00079(9) 0.58494(11) 0.66546(7) 0.0231(3) Uani 1 1 d . . . . .
K3 K 0.00703(10) 0.05577(13) 0.40765(7) 0.0316(3) Uani 1 1 d . . . . .
S1 S 0.30429(10) 0.28934(11) 0.83826(7) 0.0149(3) Uani 1 1 d . . . . .
S2 S 0.20661(10) 0.40168(11) 0.66020(7) 0.0156(3) Uani 1 1 d . . . . .
S3 S 0.21060(10) 0.11767(11) 0.53451(7) 0.0155(3) Uani 1 1 d . . . . .
S4 S 0.23291(10) 0.23255(11) 0.33885(7) 0.0152(3) Uani 1 1 d . . . . .
S5 S 0.24408(10) 0.60588(11) 0.33647(7) 0.0148(3) Uani 1 1 d . . . . .
O1 O 0.1023(3) 0.1393(3) 0.72839(19) 0.0205(8) Uani 1 1 d . . . . .
O2 O 0.3546(3) 0.0504(3) 0.6844(2) 0.0216(9) Uani 1 1 d . . . . .
O3 O 0.0896(3) 0.4375(3) 0.4558(2) 0.0234(9) Uani 1 1 d . . . . .
O4 O 0.3519(3) 0.4146(4) 0.5109(2) 0.0277(10) Uani 1 1 d . . . . .
O5 O 0.1347(3) -0.0822(3) 0.3292(2) 0.0211(9) Uani 1 1 d . . . . .
O6 O 0.3987(3) -0.0726(3) 0.2836(2) 0.0203(8) Uani 1 1 d . . . . .
O7 O 0.1962(3) 0.2915(4) 0.8546(2) 0.0301(10) Uani 1 1 d . . . . .
O8 O 0.3740(3) 0.2531(3) 0.89241(18) 0.0196(8) Uani 1 1 d . . . . .
O9 O 0.3423(3) 0.4060(3) 0.81550(19) 0.0196(8) Uani 1 1 d . . . . .
O10 O 0.3236(3) 0.2057(3) 0.7834(2) 0.0236(9) Uani 1 1 d . . . . .
O11 O 0.1117(3) 0.3933(4) 0.6957(2) 0.0334(11) Uani 1 1 d . . . . .
O12 O 0.1791(3) 0.4434(3) 0.59398(18) 0.0231(9) Uani 1 1 d . . . . .
O13 O 0.2790(3) 0.4878(4) 0.6913(2) 0.0292(10) Uani 1 1 d . . . . .
O14 O 0.2608(3) 0.2864(3) 0.65675(19) 0.0176(8) Uani 1 1 d . . . . .
O15 O 0.1660(3) 0.0909(3) 0.59771(19) 0.0216(9) Uani 1 1 d . . . . .
O16 O 0.1669(3) 0.2351(3) 0.5149(2) 0.0254(9) Uani 1 1 d . . . . .
O17 O 0.3245(3) 0.1209(4) 0.5390(2) 0.0266(9) Uani 1 1 d . . . . .
O18 O 0.1719(3) 0.0293(4) 0.4886(2) 0.0267(10) Uani 1 1 d . . . . .
O19 O 0.1209(3) 0.2168(4) 0.3314(2) 0.0347(11) Uani 1 1 d . . . . .
O20 O 0.2627(4) 0.2965(4) 0.3985(2) 0.0328(11) Uani 1 1 d . . . . .
O21 O 0.2880(3) 0.1187(3) 0.3413(2) 0.0207(9) Uani 1 1 d . . . . .
O22 O 0.2751(3) 0.2991(3) 0.28412(19) 0.0227(9) Uani 1 1 d . . . . .
O23 O 0.1318(3) 0.6118(4) 0.3280(2) 0.0303(10) Uani 1 1 d . . . . .
O24 O 0.2914(3) 0.7239(3) 0.3417(2) 0.0214(9) Uani 1 1 d . . . . .
O25 O 0.2772(3) 0.5409(3) 0.3955(2) 0.0258(9) Uani 1 1 d . . . . .
O26 O 0.2912(3) 0.5454(3) 0.28104(19) 0.0196(8) Uani 1 1 d . . . . .
O27W O 0.2073(3) 0.6400(3) 0.5080(2) 0.0259(9) Uani 1 1 d . . . . .
O28W O 0.3258(3) -0.0719(3) 0.41862(19) 0.0230(9) Uani 1 1 d . . . . .
O29W O 0.0073(4) 0.4430(4) 0.9227(3) 0.0415(12) Uani 1 1 d . . . . .
O30W O -0.0006(5) 0.1100(5) 0.8759(3) 0.0643(17) Uani 1 1 d . . . . .
O31W O 0.4882(4) 0.3663(5) 0.6975(3) 0.0548(16) Uani 1 1 d . . . . .
O32W O 0.4792(3) 0.2409(4) 0.5965(2) 0.0271(10) Uani 1 1 d . . . . .
O33W O 0.5694(4) 0.2825(5) 0.4918(3) 0.0471(13) Uani 1 1 d . . . . .
O34W O -0.0523(4) 0.2444(5) 0.5633(3) 0.0481(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 K1 4.3675(16) . ?
U1 K2 4.2750(16) 2_546 ?
U1 K3 4.1409(16) 3_556 ?
U1 O1 1.763(4) . ?
U1 O2 1.765(4) . ?
U1 O9 2.374(4) 2_546 ?
U1 O10 2.324(4) . ?
U1 O13 2.443(4) 2_546 ?
U1 O14 2.442(4) . ?
U1 O15 2.376(4) . ?
U2 K2 4.1184(16) 3_566 ?
U2 O3 1.759(4) . ?
U2 O4 1.749(4) . ?
U2 O12 2.376(4) . ?
U2 O16 2.362(4) . ?
U2 O20 2.368(4) . ?
U2 O25 2.383(4) . ?
U2 O27W 2.494(4) . ?
U3 K1 4.1896(16) 4_665 ?
U3 K2 4.2506(16) 4_665 ?
U3 K3 4.2774(17) . ?
U3 O5 1.765(4) . ?
U3 O6 1.773(4) . ?
U3 O21 2.382(4) . ?
U3 O22 2.356(4) 2_545 ?
U3 O24 2.368(4) 1_545 ?
U3 O26 2.382(4) 2_545 ?
U3 O28W 2.441(4) . ?
K1 K2 4.052(2) . ?
K1 S4 3.609(2) 4_566 ?
K1 O1 2.868(4) . ?
K1 O2 3.189(4) 2_556 ?
K1 O6 3.131(4) 4_566 ?
K1 O7 2.741(4) . ?
K1 O11 2.716(4) . ?
K1 O21 2.969(4) 4_566 ?
K1 O22 3.200(4) 4_566 ?
K1 O23 3.152(5) 3_566 ?
K1 O29W 2.922(6) . ?
K1 O30W 2.900(6) . ?
K2 S1 3.4046(19) 2_556 ?
K2 S2 3.3560(19) . ?
K2 S4 3.6309(19) 3_566 ?
K2 O3 2.741(4) 3_566 ?
K2 O6 2.820(4) 4_566 ?
K2 O8 2.788(4) 2_556 ?
K2 O10 2.803(4) 2_556 ?
K2 O11 2.657(4) . ?
K2 O12 3.194(4) . ?
K2 O19 2.736(4) 3_566 ?
K2 O23 2.807(4) 3_566 ?
K3 U1 4.1409(16) 3_556 ?
K3 K3 4.043(3) 3_556 ?
K3 S1 3.404(2) 4_565 ?
K3 S3 3.698(2) . ?
K3 S3 3.644(2) 3_556 ?
K3 O5 2.819(4) . ?
K3 O8 2.765(4) 4_565 ?
K3 O9 2.823(4) 4_565 ?
K3 O15 2.765(4) 3_556 ?
K3 O18 2.661(4) . ?
K3 O18 3.338(5) 3_556 ?
K3 O19 2.849(5) . ?
S1 O7 1.434(4) . ?
S1 O8 1.466(4) . ?
S1 O9 1.492(4) . ?
S1 O10 1.507(4) . ?
S2 O11 1.444(4) . ?
S2 O12 1.482(4) . ?
S2 O13 1.477(4) . ?
S2 O14 1.482(4) . ?
S3 O15 1.479(4) . ?
S3 O16 1.494(4) . ?
S3 O17 1.455(4) . ?
S3 O18 1.456(4) . ?
S4 O19 1.444(4) . ?
S4 O20 1.471(4) . ?
S4 O21 1.470(4) . ?
S4 O22 1.480(4) . ?
S5 O23 1.440(4) . ?
S5 O24 1.471(4) . ?
S5 O25 1.477(4) . ?
S5 O26 1.484(4) . ?
O2 K1 3.189(4) 2_546 ?
O3 K2 2.741(4) 3_566 ?
O6 K1 3.131(4) 4_665 ?
O6 K2 2.820(4) 4_665 ?
O8 K2 2.788(4) 2_546 ?
O8 K3 2.765(4) 4_666 ?
O9 U1 2.374(4) 2_556 ?
O9 K3 2.824(4) 4_666 ?
O10 K2 2.803(4) 2_546 ?
O13 U1 2.443(4) 2_556 ?
O15 K3 2.765(4) 3_556 ?
O18 K3 3.338(5) 3_556 ?
O19 K2 2.736(4) 3_566 ?
O21 K1 2.969(4) 4_665 ?
O22 U3 2.356(4) 2 ?
O22 K1 3.200(4) 4_665 ?
O23 K1 3.152(5) 3_566 ?
O23 K2 2.807(4) 3_566 ?
O24 U3 2.368(4) 1_565 ?
O26 U3 2.382(4) 2 ?

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 U1 K1 106.58(3) 2_546 . ?
K3 U1 K1 90.56(4) 3_556 . ?
K3 U1 K2 153.88(3) 3_556 2_546 ?
O1 U1 K1 24.96(13) . . ?
O1 U1 K2 125.41(13) . 2_546 ?
O1 U1 K3 66.83(13) . 3_556 ?
O1 U1 O2 179.02(19) . . ?
O1 U1 O9 87.47(16) . 2_546 ?
O1 U1 O10 97.85(16) . . ?
O1 U1 O13 81.71(17) . 2_546 ?
O1 U1 O14 91.59(15) . . ?
O1 U1 O15 88.04(16) . . ?
O2 U1 K1 155.96(13) . . ?
O2 U1 K2 55.47(14) . 2_546 ?
O2 U1 K3 112.19(13) . 3_556 ?
O2 U1 O9 91.75(16) . 2_546 ?
O2 U1 O10 83.13(17) . . ?
O2 U1 O13 98.60(17) . 2_546 ?
O2 U1 O14 88.67(15) . . ?
O2 U1 O15 91.16(17) . . ?
O9 U1 K1 111.21(10) 2_546 . ?
O9 U1 K2 113.00(10) 2_546 2_546 ?
O9 U1 K3 41.12(10) 2_546 3_556 ?
O9 U1 O13 71.87(14) 2_546 2_546 ?
O9 U1 O14 141.97(13) 2_546 . ?
O9 U1 O15 71.29(13) 2_546 . ?
O10 U1 K1 74.17(10) . . ?
O10 U1 K2 37.24(10) . 2_546 ?
O10 U1 K3 164.66(10) . 3_556 ?
O10 U1 O9 143.79(14) . 2_546 ?
O10 U1 O13 73.52(15) . 2_546 ?
O10 U1 O14 73.96(14) . . ?
O10 U1 O15 144.30(14) . . ?
O13 U1 K1 82.64(11) 2_546 . ?
O13 U1 K2 60.61(11) 2_546 2_546 ?
O13 U1 K3 103.67(11) 2_546 3_556 ?
O14 U1 K1 77.71(9) . . ?
O14 U1 K2 98.34(9) . 2_546 ?
O14 U1 K3 104.60(9) . 3_556 ?
O14 U1 O13 145.49(14) . 2_546 ?
O15 U1 K1 102.61(10) . . ?
O15 U1 K2 145.74(10) . 2_546 ?
O15 U1 K3 39.67(9) . 3_556 ?
O15 U1 O13 142.09(14) . 2_546 ?
O15 U1 O14 70.69(13) . . ?
O3 U2 K2 30.04(14) . 3_566 ?
O3 U2 O12 93.65(17) . . ?
O3 U2 O16 82.93(17) . . ?
O3 U2 O20 92.37(18) . . ?
O3 U2 O25 90.88(17) . . ?
O3 U2 O27W 85.22(17) . . ?
O4 U2 K2 149.71(15) . 3_566 ?
O4 U2 O3 179.4(2) . . ?
O4 U2 O12 86.65(18) . . ?
O4 U2 O16 97.69(17) . . ?
O4 U2 O20 87.68(19) . . ?
O4 U2 O25 88.53(18) . . ?
O4 U2 O27W 94.34(17) . . ?
O12 U2 K2 123.51(10) . 3_566 ?
O12 U2 O25 140.90(14) . . ?
O12 U2 O27W 72.62(13) . . ?
O16 U2 K2 88.86(11) . 3_566 ?
O16 U2 O12 74.76(14) . . ?
O16 U2 O20 73.57(15) . . ?
O16 U2 O25 144.29(14) . . ?
O16 U2 O27W 144.38(14) . . ?
O20 U2 K2 65.78(12) . 3_566 ?
O20 U2 O12 146.72(14) . . ?
O20 U2 O25 71.58(15) . . ?
O20 U2 O27W 140.55(14) . . ?
O25 U2 K2 69.97(11) . 3_566 ?
O25 U2 O27W 69.10(14) . . ?
O27W U2 K2 97.34(10) . 3_566 ?
K1 U3 K2 57.38(3) 4_665 4_665 ?
K1 U3 K3 109.63(3) 4_665 . ?
K2 U3 K3 157.06(3) 4_665 . ?
O5 U3 K1 135.27(12) . 4_665 ?
O5 U3 K2 152.95(14) . 4_665 ?
O5 U3 K3 26.92(13) . . ?
O5 U3 O6 177.95(18) . . ?
O5 U3 O21 91.78(15) . . ?
O5 U3 O22 91.29(16) . 2_545 ?
O5 U3 O24 90.99(15) . 1_545 ?
O5 U3 O26 87.12(16) . 2_545 ?
O5 U3 O28W 90.09(17) . . ?
O6 U3 K1 42.84(12) . 4_665 ?
O6 U3 K2 28.39(14) . 4_665 ?
O6 U3 K3 151.03(13) . . ?
O6 U3 O21 86.25(15) . . ?
O6 U3 O22 90.66(16) . 2_545 ?
O6 U3 O24 90.17(15) . 1_545 ?
O6 U3 O26 92.84(16) . 2_545 ?
O6 U3 O28W 88.65(17) . . ?
O21 U3 K1 43.78(10) . 4_665 ?
O21 U3 K2 98.53(10) . 4_665 ?
O21 U3 K3 65.86(10) . . ?
O21 U3 O26 72.66(13) . 2_545 ?
O21 U3 O28W 68.77(13) . . ?
O22 U3 K1 121.09(10) 2_545 4_665 ?
O22 U3 K2 66.11(10) 2_545 4_665 ?
O22 U3 K3 116.48(10) 2_545 . ?
O22 U3 O21 144.80(14) 2_545 . ?
O22 U3 O24 74.03(14) 2_545 1_545 ?
O22 U3 O26 72.50(14) 2_545 2_545 ?
O22 U3 O28W 146.28(13) 2_545 . ?
O24 U3 K1 125.20(9) 1_545 4_665 ?
O24 U3 K2 96.39(10) 1_545 4_665 ?
O24 U3 K3 106.27(10) 1_545 . ?
O24 U3 O21 140.93(14) 1_545 . ?
O24 U3 O26 146.42(13) 1_545 2_545 ?
O24 U3 O28W 72.26(13) 1_545 . ?
O26 U3 K1 76.01(9) 2_545 4_665 ?
O26 U3 K2 72.43(9) 2_545 4_665 ?
O26 U3 K3 86.42(9) 2_545 . ?
O26 U3 O28W 141.21(13) 2_545 . ?
O28W U3 K1 79.11(10) . 4_665 ?
O28W U3 K2 116.94(10) . 4_665 ?
O28W U3 K3 74.48(10) . . ?
S4 K1 K2 108.02(4) 4_566 . ?
O1 K1 K2 100.30(9) . . ?
O1 K1 S4 116.28(9) . 4_566 ?
O1 K1 O2 111.93(11) . 2_556 ?
O1 K1 O6 143.33(12) . 4_566 ?
O1 K1 O21 138.65(12) . 4_566 ?
O1 K1 O22 93.71(11) . 4_566 ?
O1 K1 O23 89.56(12) . 3_566 ?
O1 K1 O29W 141.80(13) . . ?
O1 K1 O30W 71.96(15) . . ?
O2 K1 K2 57.84(8) 2_556 . ?
O2 K1 S4 131.58(8) 2_556 4_566 ?
O2 K1 O22 151.12(11) 2_556 4_566 ?
O6 K1 K2 43.94(8) 4_566 . ?
O6 K1 S4 77.52(8) 4_566 4_566 ?
O6 K1 O2 60.96(10) 4_566 2_556 ?
O6 K1 O22 90.61(10) 4_566 4_566 ?
O6 K1 O23 59.80(11) 4_566 3_566 ?
O7 K1 K2 111.20(10) . . ?
O7 K1 S4 137.25(11) . 4_566 ?
O7 K1 O1 72.62(13) . . ?
O7 K1 O2 62.64(12) . 2_556 ?
O7 K1 O6 121.77(13) . 4_566 ?
O7 K1 O21 136.82(14) . 4_566 ?
O7 K1 O22 141.93(13) . 4_566 ?
O7 K1 O23 146.95(13) . 3_566 ?
O7 K1 O29W 71.69(14) . . ?
O7 K1 O30W 71.33(17) . . ?
O11 K1 K2 40.50(9) . . ?
O11 K1 S4 139.48(12) . 4_566 ?
O11 K1 O1 64.01(12) . . ?
O11 K1 O2 62.15(13) . 2_556 ?
O11 K1 O6 83.37(12) . 4_566 ?
O11 K1 O7 83.06(14) . . ?
O11 K1 O21 132.76(13) . 4_566 ?
O11 K1 O22 123.40(14) . 4_566 ?
O11 K1 O23 64.01(13) . 3_566 ?
O11 K1 O29W 123.66(16) . . ?
O11 K1 O30W 133.96(16) . . ?
O21 K1 K2 93.59(8) 4_566 . ?
O21 K1 S4 23.33(7) 4_566 4_566 ?
O21 K1 O2 108.46(11) 4_566 2_556 ?
O21 K1 O6 56.15(10) 4_566 4_566 ?
O21 K1 O22 44.94(10) 4_566 4_566 ?
O21 K1 O23 74.16(11) 4_566 3_566 ?
O22 K1 K2 106.09(8) 4_566 . ?
O22 K1 S4 24.17(7) 4_566 4_566 ?
O23 K1 K2 43.68(8) 3_566 . ?
O23 K1 S4 75.50(9) 3_566 4_566 ?
O23 K1 O2 101.20(11) 3_566 2_556 ?
O23 K1 O22 64.62(11) 3_566 4_566 ?
O29W K1 K2 104.84(11) . . ?
O29W K1 S4 82.55(10) . 4_566 ?
O29W K1 O2 61.51(13) . 2_556 ?
O29W K1 O6 70.10(13) . 4_566 ?
O29W K1 O21 67.95(12) . 4_566 ?
O29W K1 O22 106.14(12) . 4_566 ?
O29W K1 O23 128.32(13) . 3_566 ?
O30W K1 K2 171.05(14) . . ?
O30W K1 S4 72.60(13) . 4_566 ?
O30W K1 O2 128.71(16) . 2_556 ?
O30W K1 O6 142.66(15) . 4_566 ?
O30W K1 O21 89.68(15) . 4_566 ?
O30W K1 O22 70.64(16) . 4_566 ?
O30W K1 O23 130.06(17) . 3_566 ?
O30W K1 O29W 84.11(17) . . ?
S1 K2 K1 122.24(5) 2_556 . ?
S1 K2 S4 102.28(5) 2_556 3_566 ?
S2 K2 K1 65.59(4) . . ?
S2 K2 S1 81.16(5) . 2_556 ?
S2 K2 S4 175.20(5) . 3_566 ?
S4 K2 K1 114.52(4) 3_566 . ?
O3 K2 K1 122.97(10) 3_566 . ?
O3 K2 S1 109.06(10) 3_566 2_556 ?
O3 K2 S2 102.55(10) 3_566 . ?
O3 K2 S4 73.23(9) 3_566 3_566 ?
O3 K2 O6 126.84(12) 3_566 4_566 ?
O3 K2 O8 84.13(12) 3_566 2_556 ?
O3 K2 O10 134.18(13) 3_566 2_556 ?
O3 K2 O12 79.14(12) 3_566 . ?
O3 K2 O23 74.68(13) 3_566 3_566 ?
O6 K2 K1 50.39(8) 4_566 . ?
O6 K2 S1 114.53(9) 4_566 2_556 ?
O6 K2 S2 112.64(9) 4_566 . ?
O6 K2 S4 69.14(8) 4_566 3_566 ?
O6 K2 O12 137.56(11) 4_566 . ?
O8 K2 K1 143.95(9) 2_556 . ?
O8 K2 S1 24.93(8) 2_556 2_556 ?
O8 K2 S2 86.96(9) 2_556 . ?
O8 K2 S4 94.80(9) 2_556 3_566 ?
O8 K2 O6 134.31(12) 2_556 4_566 ?
O8 K2 O10 50.56(11) 2_556 2_556 ?
O8 K2 O12 73.38(11) 2_556 . ?
O8 K2 O23 157.05(13) 2_556 3_566 ?
O10 K2 K1 97.02(9) 2_556 . ?
O10 K2 S1 25.85(8) 2_556 2_556 ?
O10 K2 S2 72.41(9) 2_556 . ?
O10 K2 S4 112.13(9) 2_556 3_566 ?
O10 K2 O6 94.88(12) 2_556 4_566 ?
O10 K2 O12 81.18(12) 2_556 . ?
O10 K2 O23 147.78(13) 2_556 3_566 ?
O11 K2 K1 41.60(9) . . ?
O11 K2 S1 100.26(11) . 2_556 ?
O11 K2 S2 24.43(9) . . ?
O11 K2 S4 154.54(10) . 3_566 ?
O11 K2 O3 110.14(14) . 3_566 ?
O11 K2 O6 90.78(13) . 4_566 ?
O11 K2 O8 110.59(13) . 2_556 ?
O11 K2 O10 84.14(14) . 2_556 ?
O11 K2 O12 46.81(12) . . ?
O11 K2 O19 164.84(16) . 3_566 ?
O11 K2 O23 69.89(14) . 3_566 ?
O12 K2 K1 87.91(8) . . ?
O12 K2 S1 78.30(9) . 2_556 ?
O12 K2 S2 26.01(7) . . ?
O12 K2 S4 150.97(9) . 3_566 ?
O19 K2 K1 124.98(11) 3_566 . ?
O19 K2 S1 81.82(10) 3_566 2_556 ?
O19 K2 S2 162.98(10) 3_566 . ?
O19 K2 S4 20.72(9) 3_566 3_566 ?
O19 K2 O3 82.95(14) 3_566 3_566 ?
O19 K2 O6 74.87(13) 3_566 4_566 ?
O19 K2 O8 77.51(12) 3_566 2_556 ?
O19 K2 O10 92.12(13) 3_566 2_556 ?
O19 K2 O12 147.08(13) 3_566 . ?
O19 K2 O23 107.91(13) 3_566 3_566 ?
O23 K2 K1 50.85(10) 3_566 . ?
O23 K2 S1 170.10(10) 3_566 2_556 ?
O23 K2 S2 89.10(10) 3_566 . ?
O23 K2 S4 87.54(10) 3_566 3_566 ?
O23 K2 O6 67.64(12) 3_566 4_566 ?
O23 K2 O12 93.71(12) 3_566 . ?
K3 K3 U1 110.94(5) 3_556 3_556 ?
S1 K3 U1 56.29(3) 4_565 3_556 ?
S1 K3 K3 120.15(6) 4_565 3_556 ?
S1 K3 S3 135.00(6) 4_565 . ?
S1 K3 S3 80.78(5) 4_565 3_556 ?
S3 K3 U1 164.77(5) . 3_556 ?
S3 K3 U1 54.36(3) 3_556 3_556 ?
S3 K3 K3 57.23(4) 3_556 3_556 ?
S3 K3 K3 55.95(4) . 3_556 ?
S3 K3 S3 113.17(5) 3_556 . ?
O5 K3 U1 82.12(9) . 3_556 ?
O5 K3 K3 114.82(10) . 3_556 ?
O5 K3 S1 119.30(10) . 4_565 ?
O5 K3 S3 96.28(9) . . ?
O5 K3 S3 110.79(9) . 3_556 ?
O5 K3 O9 97.29(12) . 4_565 ?
O5 K3 O18 129.48(11) . 3_556 ?
O5 K3 O19 73.58(13) . . ?
O8 K3 U1 80.10(8) 4_565 3_556 ?
O8 K3 K3 107.76(10) 4_565 3_556 ?
O8 K3 S1 24.83(8) 4_565 4_565 ?
O8 K3 S3 110.23(9) 4_565 . ?
O8 K3 S3 89.28(9) 4_565 3_556 ?
O8 K3 O5 137.30(13) 4_565 . ?
O8 K3 O9 50.40(11) 4_565 4_565 ?
O8 K3 O18 82.39(11) 4_565 3_556 ?
O8 K3 O19 76.03(12) 4_565 . ?
O9 K3 U1 33.56(7) 4_565 3_556 ?
O9 K3 K3 129.14(10) 4_565 3_556 ?
O9 K3 S1 25.60(8) 4_565 4_565 ?
O9 K3 S3 75.34(9) 4_565 3_556 ?
O9 K3 S3 159.97(9) 4_565 . ?
O9 K3 O18 88.26(11) 4_565 3_556 ?
O9 K3 O19 84.78(13) 4_565 . ?
O15 K3 U1 33.26(8) 3_556 3_556 ?
O15 K3 K3 77.69(9) 3_556 3_556 ?
O15 K3 S1 72.47(9) 3_556 4_565 ?
O15 K3 S3 133.09(10) 3_556 . ?
O15 K3 S3 21.61(8) 3_556 3_556 ?
O15 K3 O5 96.97(12) 3_556 . ?
O15 K3 O8 88.84(12) 3_556 4_565 ?
O15 K3 O9 59.36(11) 3_556 4_565 ?
O15 K3 O18 44.52(11) 3_556 3_556 ?
O15 K3 O19 141.87(14) 3_556 . ?
O18 K3 U1 75.47(8) 3_556 3_556 ?
O18 K3 U1 149.04(10) . 3_556 ?
O18 K3 K3 40.89(8) 3_556 3_556 ?
O18 K3 K3 55.18(10) . 3_556 ?
O18 K3 S1 153.76(10) . 4_565 ?
O18 K3 S1 83.87(8) 3_556 4_565 ?
O18 K3 S3 109.11(11) . 3_556 ?
O18 K3 S3 23.56(7) 3_556 3_556 ?
O18 K3 S3 18.77(9) . . ?
O18 K3 S3 94.40(9) 3_556 . ?
O18 K3 O5 80.81(13) . . ?
O18 K3 O8 129.00(13) . 4_565 ?
O18 K3 O9 175.53(14) . 4_565 ?
O18 K3 O15 124.78(14) . 3_556 ?
O18 K3 O18 96.07(12) . 3_556 ?
O18 K3 O19 90.79(14) . . ?
O19 K3 U1 108.82(11) . 3_556 ?
O19 K3 K3 140.12(12) . 3_556 ?
O19 K3 S1 80.26(10) . 4_565 ?
O19 K3 S3 159.99(10) . 3_556 ?
O19 K3 S3 85.02(11) . . ?
O19 K3 O18 156.69(12) . 3_556 ?
O7 S1 O8 112.8(3) . . ?
O7 S1 O9 112.8(2) . . ?
O7 S1 O10 112.0(3) . . ?
O8 S1 O9 107.2(2) . . ?
O8 S1 O10 106.8(2) . . ?
O9 S1 O10 104.8(2) . . ?
O11 S2 O12 108.5(3) . . ?
O11 S2 O13 110.2(3) . . ?
O11 S2 O14 111.6(2) . . ?
O13 S2 O12 108.5(3) . . ?
O13 S2 O14 108.6(2) . . ?
O14 S2 O12 109.4(2) . . ?
O15 S3 O16 105.8(2) . . ?
O17 S3 O15 111.4(2) . . ?
O17 S3 O16 111.0(2) . . ?
O17 S3 O18 112.0(2) . . ?
O18 S3 O15 107.8(2) . . ?
O18 S3 O16 108.7(3) . . ?
O19 S4 O20 112.1(3) . . ?
O19 S4 O21 111.5(2) . . ?
O19 S4 O22 111.6(3) . . ?
O20 S4 O22 107.6(2) . . ?
O21 S4 O20 107.1(3) . . ?
O21 S4 O22 106.7(2) . . ?
O23 S5 O24 111.8(2) . . ?
O23 S5 O25 112.2(3) . . ?
O23 S5 O26 110.9(3) . . ?
O24 S5 O25 106.8(2) . . ?
O24 S5 O26 107.5(2) . . ?
O25 S5 O26 107.4(2) . . ?
U1 O1 K1 140.0(2) . . ?
U1 O2 K1 137.24(19) . 2_546 ?
U2 O3 K2 131.2(2) . 3_566 ?
U3 O5 K3 136.62(19) . . ?
U3 O6 K1 114.52(16) . 4_665 ?
U3 O6 K2 134.2(2) . 4_665 ?
K2 O6 K1 85.67(10) 4_665 4_665 ?
S1 O7 K1 140.4(3) . . ?
K3 O8 K2 103.02(13) 4_666 2_546 ?
S1 O8 K2 101.77(19) . 2_546 ?
S1 O8 K3 102.78(19) . 4_666 ?
U1 O9 K3 105.32(13) 2_556 4_666 ?
S1 O9 U1 137.6(2) . 2_556 ?
S1 O9 K3 99.51(19) . 4_666 ?
U1 O10 K2 112.65(15) . 2_546 ?
S1 O10 U1 139.2(2) . . ?
S1 O10 K2 100.0(2) . 2_546 ?
K2 O11 K1 97.90(14) . . ?
S2 O11 K1 152.8(3) . . ?
S2 O11 K2 106.0(2) . . ?
U2 O12 K2 132.78(15) . . ?
S2 O12 U2 144.0(2) . . ?
S2 O12 K2 83.10(17) . . ?
S2 O13 U1 131.5(3) . 2_556 ?
S2 O14 U1 132.5(2) . . ?
U1 O15 K3 107.07(14) . 3_556 ?
S3 O15 U1 135.4(2) . . ?
S3 O15 K3 114.9(2) . 3_556 ?
S3 O16 U2 141.1(2) . . ?
K3 O18 K3 83.93(12) . 3_556 ?
S3 O18 K3 125.2(2) . . ?
S3 O18 K3 90.1(2) . 3_556 ?
K2 O19 K3 102.19(14) 3_566 . ?
S4 O19 K2 117.2(2) . 3_566 ?
S4 O19 K3 122.9(3) . . ?
S4 O20 U2 150.8(3) . . ?
U3 O21 K1 102.51(13) . 4_665 ?
S4 O21 U3 140.1(2) . . ?
S4 O21 K1 103.56(19) . 4_665 ?
U3 O22 K1 119.81(15) 2 4_665 ?
S4 O22 U3 145.6(2) . 2 ?
S4 O22 K1 93.59(18) . 4_665 ?
K2 O23 K1 85.47(12) 3_566 3_566 ?
S5 O23 K1 127.9(2) . 3_566 ?
S5 O23 K2 123.8(2) . 3_566 ?
S5 O24 U3 141.4(2) . 1_565 ?
S5 O25 U2 145.6(3) . . ?
S5 O26 U3 137.4(2) . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_Compound_2          
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PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O29W Check 
RESPONSE: O atom of water molecule; positions of H atoms were not determined.
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# end Validation Reply Form
