# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_TC4A-SO3KNa
_database_code_depnum_ccdc_archive 'CCDC 1023208'
_audit_update_record             
;
2014-09-08 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H10 O16 S8 K4 Na2, 7(H2 O)'
_chemical_formula_sum            'C24 H24 K4 Na2 O23 S8'
_chemical_formula_weight         1139.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.291(2)
_cell_length_b                   12.542(2)
_cell_length_c                   14.204(3)
_cell_angle_alpha                73.826(5)
_cell_angle_beta                 86.706(7)
_cell_angle_gamma                74.532(5)
_cell_volume                     2026.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93
_cell_measurement_reflns_used    6220
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      30.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26978
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9182
_reflns_number_gt                7656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9182
_refine_ls_number_parameters     598
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.25514(4) 0.48846(4) 1.01560(3) 0.00916(9) Uani 1 1 d . . . . .
S2 S -0.08811(4) 0.49968(4) 0.76892(3) 0.01027(10) Uani 1 1 d . . . . .
S3 S 0.25864(4) 0.48252(4) 0.50055(3) 0.00994(9) Uani 1 1 d . . . . .
S4 S 0.57915(4) 0.54706(4) 0.73052(3) 0.00943(9) Uani 1 1 d . . . . .
K1 K -0.05786(3) 0.79776(4) 0.20220(3) 0.01678(10) Uani 1 1 d . . . . .
K2 K 0.38449(3) 0.97051(3) 0.14245(3) 0.01314(9) Uani 1 1 d . . . . .
K3 K 0.10077(3) 1.00431(4) 0.37776(3) 0.01645(9) Uani 1 1 d . . . . .
K4 K 0.38740(3) 0.97287(3) 0.63368(3) 0.01620(9) Uani 1 1 d . . . . .
C1 C 0.08494(14) 0.50811(14) 0.88376(12) 0.0095(4) Uani 1 1 d . . . . .
C2 C 0.12603(14) 0.55847(14) 0.94662(12) 0.0095(3) Uani 1 1 d . . . . .
C3 C 0.06337(14) 0.66381(15) 0.96048(13) 0.0102(4) Uani 1 1 d . . . . .
H3 H 0.0916 0.6970 1.0032 0.012 Uiso 1 1 calc R U . . .
C4 C -0.03951(15) 0.71991(14) 0.91227(13) 0.0102(4) Uani 1 1 d . . . . .
C5 C -0.08416(15) 0.66884(15) 0.85368(13) 0.0103(4) Uani 1 1 d . . . . .
H5 H -0.1561 0.7061 0.8228 0.012 Uiso 1 1 calc R U . . .
O1 O 0.14692(10) 0.41033(10) 0.86669(9) 0.0112(3) Uani 1 1 d . . . . .
H1 H 0.1328(16) 0.4085(17) 0.8006(16) 0.017 Uiso 1 1 d . U . . .
S5 S -0.11695(4) 0.85417(4) 0.92773(3) 0.01000(10) Uani 1 1 d . . . . .
O2 O -0.05057(11) 0.88167(11) 0.99516(10) 0.0167(3) Uani 1 1 d . . . . .
O3 O -0.22614(10) 0.83881(10) 0.96833(9) 0.0142(3) Uani 1 1 d . . . . .
O4 O -0.13209(11) 0.93612(11) 0.83073(9) 0.0155(3) Uani 1 1 d . . . . .
C6 C -0.02411(14) 0.56392(15) 0.84028(13) 0.0094(3) Uani 1 1 d . . . . .
C7 C 0.08076(14) 0.49911(14) 0.63090(13) 0.0099(4) Uani 1 1 d . . . . .
C8 C -0.03088(14) 0.55527(15) 0.65343(13) 0.0100(3) Uani 1 1 d . . . . .
C9 C -0.09358(15) 0.65484(15) 0.58992(13) 0.0114(4) Uani 1 1 d . . . . .
H9A H -0.1674 0.6901 0.6074 0.014 Uiso 1 1 calc R U . . .
C10 C -0.05027(14) 0.70399(14) 0.50106(13) 0.0104(4) Uani 1 1 d . . . . .
C11 C 0.05712(15) 0.64965(15) 0.47449(13) 0.0115(4) Uani 1 1 d . . . . .
H11 H 0.0862 0.6812 0.4126 0.014 Uiso 1 1 calc R U . . .
C12 C 0.12205(14) 0.54911(15) 0.53830(13) 0.0094(3) Uani 1 1 d . . . . .
O5 O 0.14136(10) 0.40778(10) 0.69378(9) 0.0122(3) Uani 1 1 d . . . . .
S6 S -0.12845(4) 0.83924(4) 0.42773(3) 0.01195(10) Uani 1 1 d . . . . .
O6 O -0.18143(12) 0.90469(11) 0.49619(10) 0.0194(3) Uani 1 1 d . . . . .
O7 O -0.21428(11) 0.82034(11) 0.37119(10) 0.0165(3) Uani 1 1 d . . . . .
O8 O -0.04705(11) 0.88729(11) 0.36393(10) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.41075(14) 0.52659(14) 0.61480(13) 0.0102(4) Uani 1 1 d . . . . .
C14 C 0.34472(14) 0.56564(15) 0.52791(13) 0.0097(3) Uani 1 1 d . . . . .
C15 C 0.34758(14) 0.66866(15) 0.45945(13) 0.0110(4) Uani 1 1 d . . . . .
H15 H 0.3027 0.6942 0.4012 0.013 Uiso 1 1 calc R U . . .
O9 O 0.40550(10) 0.42890(10) 0.68250(9) 0.0116(3) Uani 1 1 d . . . . .
H9B H 0.4148(17) 0.4375(17) 0.7626(15) 0.017 Uiso 1 1 d . U . . .
S7 S 0.41888(4) 0.86721(4) 0.39239(3) 0.00996(10) Uani 1 1 d . . . . .
O10 O 0.31370(10) 0.90925(11) 0.33597(9) 0.0156(3) Uani 1 1 d . . . . .
O11 O 0.43227(12) 0.93940(11) 0.45257(9) 0.0180(3) Uani 1 1 d . . . . .
C16 C 0.41550(15) 0.73421(15) 0.47577(13) 0.0111(4) Uani 1 1 d . . . . .
C17 C 0.48387(14) 0.69531(15) 0.55910(13) 0.0105(4) Uani 1 1 d . . . . .
H17 H 0.5321 0.7394 0.5688 0.013 Uiso 1 1 calc R U . . .
C18 C 0.48293(14) 0.59278(15) 0.62858(13) 0.0094(3) Uani 1 1 d . . . . .
O12 O 0.51686(10) 0.84567(10) 0.32955(9) 0.0144(3) Uani 1 1 d . . . . .
C19 C 0.41672(14) 0.52634(14) 0.87427(13) 0.0098(3) Uani 1 1 d . . . . .
C20 C 0.48897(14) 0.59414(15) 0.82231(13) 0.0098(3) Uani 1 1 d . . . . .
C21 C 0.49232(14) 0.69531(15) 0.84253(13) 0.0103(4) Uani 1 1 d . . . . .
H21 H 0.5417 0.7385 0.8072 0.012 Uiso 1 1 calc R U . . .
C22 C 0.42343(15) 0.73417(14) 0.91452(13) 0.0097(3) Uani 1 1 d . . . . .
C23 C 0.35214(14) 0.66952(15) 0.96705(13) 0.0103(4) Uani 1 1 d . . . . .
H23 H 0.3058 0.6951 1.0165 0.012 Uiso 1 1 calc R U . . .
C24 C 0.34841(14) 0.56764(14) 0.94746(12) 0.0092(3) Uani 1 1 d . . . . .
O13 O 0.41344(10) 0.43062(10) 0.85492(9) 0.0114(3) Uani 1 1 d . . . . .
S8 S 0.42334(4) 0.86756(4) 0.93221(3) 0.00941(9) Uani 1 1 d . . . . .
O14 O 0.42819(11) 0.94429(10) 0.83390(9) 0.0138(3) Uani 1 1 d . . . . .
O15 O 0.52399(10) 0.85080(10) 0.99078(9) 0.0135(3) Uani 1 1 d . . . . .
O16 O 0.31986(10) 0.90583(11) 0.98259(9) 0.0139(3) Uani 1 1 d . . . . .
Na1 Na 0.32189(6) 0.29440(6) 0.93845(5) 0.01242(15) Uani 1 1 d . . . . .
Na2 Na 0.31265(6) 0.28836(6) 0.67413(5) 0.01182(15) Uani 1 1 d . . . . .
O1W O 0.29655(12) 0.16544(11) 0.84057(10) 0.0149(3) Uani 1 1 d D . . . .
H1A H 0.2807(17) 0.1506(18) 0.8993(8) 0.022 Uiso 1 1 d D U . . .
H1B H 0.3407(15) 0.1075(13) 0.8310(14) 0.022 Uiso 1 1 d D U . . .
O2W O 0.15222(13) 0.81503(14) 0.20560(17) 0.0435(5) Uani 1 1 d D . . . .
H2A H 0.2219(9) 0.788(2) 0.205(2) 0.065 Uiso 1 1 d D U . . .
H2B H 0.137(2) 0.8863(9) 0.183(2) 0.065 Uiso 1 1 d D U . . .
O3W O -0.12650(12) 1.04123(12) 0.13340(10) 0.0196(3) Uani 1 1 d D . . . .
H3A H -0.1760(13) 1.053(2) 0.0916(13) 0.029 Uiso 1 1 d D U . . .
H3B H -0.0695(12) 1.050(2) 0.1006(14) 0.029 Uiso 1 1 d D U . . .
O4W O 0.39227(12) 0.74246(11) 0.19552(10) 0.0190(3) Uani 1 1 d D . . . .
H4A H 0.4157(18) 0.6878(14) 0.1714(14) 0.029 Uiso 1 1 d D U . . .
H4B H 0.4228(18) 0.7155(18) 0.2508(9) 0.029 Uiso 1 1 d D U . . .
O5W O 0.09929(12) 0.85458(12) 0.56975(11) 0.0227(3) Uani 1 1 d D . . . .
H5A H 0.1419(17) 0.8515(19) 0.6159(13) 0.034 Uiso 1 1 d D U . . .
H5B H 0.0939(19) 0.7873(11) 0.5786(16) 0.034 Uiso 1 1 d D U . . .
O6W O 0.23045(13) 0.84860(13) 0.72751(11) 0.0228(3) Uani 1 1 d D . . . .
H6A H 0.2672(17) 0.7862(12) 0.7628(14) 0.034 Uiso 1 1 d D U . . .
H6B H 0.1884(17) 0.8821(18) 0.7652(14) 0.034 Uiso 1 1 d D U . . .
O7W O 0.63514(17) 0.83025(16) 0.67278(16) 0.0515(5) Uani 1 1 d D . . . .
H7A H 0.665(2) 0.7562(10) 0.678(2) 0.077 Uiso 1 1 d D U . . .
H7B H 0.681(2) 0.859(2) 0.6291(19) 0.077 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C24 1.7837(17) . ?
S1 C2 1.7904(18) . ?
S1 Na1 2.8487(9) . ?
S2 C8 1.7786(18) . ?
S2 C6 1.7833(18) . ?
S2 K1 3.6008(8) 2_566 ?
S3 C12 1.7892(18) . ?
S3 C14 1.7940(18) . ?
S3 Na2 2.9035(9) . ?
S4 C20 1.7864(18) . ?
S4 C18 1.7879(18) . ?
K1 O2W 2.6523(17) . ?
K1 O3W 2.8371(16) . ?
K1 O2 2.8389(15) 1_554 ?
K1 O8 2.8473(15) . ?
K1 O1W 2.9182(15) 2_566 ?
K1 O5 2.9995(13) 2_566 ?
K1 O7 3.0160(15) . ?
K1 S2 3.6008(8) 2_566 ?
K1 Na2 3.7650(9) 2_566 ?
K1 Na1 4.4600(10) 2_566 ?
K1 K3 4.8561(8) . ?
K1 H2B 2.87(3) . ?
K1 H3B 3.06(2) . ?
K2 O4W 2.7239(15) . ?
K2 O3 2.7850(13) 2_576 ?
K2 O10 2.7944(14) . ?
K2 O16 2.8323(14) 1_554 ?
K2 O14 2.8560(14) 2_676 ?
K2 O15 2.9337(13) 2_676 ?
K2 O12 2.9969(14) . ?
K2 O4 3.0521(14) 2_576 ?
K2 O15 3.1368(14) 1_554 ?
K2 S8 3.4495(7) 2_676 ?
K2 S5 3.4555(8) 2_576 ?
K2 S8 3.5311(9) 1_554 ?
K2 H4B 3.06(2) . ?
K3 O8 2.6678(14) . ?
K3 O10 2.6785(14) . ?
K3 O6 2.7272(14) 2_576 ?
K3 O5W 2.8174(16) 2_576 ?
K3 O5W 2.8501(16) . ?
K3 O4 2.8751(15) 2_576 ?
K3 K3 4.1415(11) 2_576 ?
K4 O11 2.7228(15) . ?
K4 O11 2.8040(15) 2_676 ?
K4 O14 2.8228(14) . ?
K4 O6W 2.8422(16) . ?
K4 O7 2.8692(14) 2_576 ?
K4 O12 2.9999(14) 2_676 ?
K4 O6 3.0091(15) 2_576 ?
K4 O7W 3.085(2) . ?
K4 S6 3.4084(8) 2_576 ?
K4 S7 3.4441(7) 2_676 ?
K4 Na2 4.0122(10) 1_565 ?
K4 K4 4.5720(11) 2_676 ?
C1 O1 1.338(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.422(2) . ?
C2 C3 1.401(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 S5 1.7655(18) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
O1 Na1 2.3530(14) . ?
O1 H1 0.97(2) . ?
S5 O2 1.4582(14) . ?
S5 O4 1.4586(13) . ?
S5 O3 1.4690(13) . ?
S5 K2 3.4555(8) 2_576 ?
O2 K1 2.8389(15) 1_556 ?
O3 Na1 2.3594(14) 2_567 ?
O3 K2 2.7850(13) 2_576 ?
O4 K3 2.8751(14) 2_576 ?
O4 K2 3.0521(14) 2_576 ?
C7 O5 1.310(2) . ?
C7 C12 1.419(2) . ?
C7 C8 1.429(2) . ?
C8 C9 1.381(2) . ?
C9 C10 1.386(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(2) . ?
C10 S6 1.7740(17) . ?
C11 C12 1.399(2) . ?
C11 H11 0.9500 . ?
O5 Na2 2.2885(14) . ?
O5 K1 2.9995(13) 2_566 ?
S6 O8 1.4486(14) . ?
S6 O6 1.4594(14) . ?
S6 O7 1.4666(13) . ?
S6 K4 3.4085(8) 2_576 ?
O6 K3 2.7272(14) 2_576 ?
O6 K4 3.0091(14) 2_576 ?
O7 Na2 2.2786(14) 2_566 ?
O7 K4 2.8692(14) 2_576 ?
C13 O9 1.345(2) . ?
C13 C14 1.410(2) . ?
C13 C18 1.421(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
O9 Na2 2.3726(14) . ?
O9 H9B 1.19(2) . ?
S7 O11 1.4506(14) . ?
S7 O10 1.4531(13) . ?
S7 O12 1.4687(13) . ?
S7 C16 1.7657(18) . ?
S7 K4 3.4440(7) 2_676 ?
O11 K4 2.8039(15) 2_676 ?
C16 C17 1.385(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
O12 Na2 2.3188(14) 2_666 ?
O12 K4 2.9998(14) 2_676 ?
C19 O13 1.315(2) . ?
C19 C24 1.422(2) . ?
C19 C20 1.426(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.399(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(2) . ?
C22 S8 1.7592(18) . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
O13 Na1 2.3098(14) . ?
O13 H9B 1.29(2) . ?
S8 O16 1.4564(13) . ?
S8 O15 1.4658(13) . ?
S8 O14 1.4670(13) . ?
S8 K2 3.4495(7) 2_676 ?
S8 K2 3.5310(9) 1_556 ?
O14 K2 2.8560(14) 2_676 ?
O15 Na1 2.2966(14) 2_667 ?
O15 K2 2.9337(13) 2_676 ?
O15 K2 3.1368(14) 1_556 ?
O16 K2 2.8323(14) 1_556 ?
Na1 O15 2.2966(14) 2_667 ?
Na1 O3 2.3594(14) 2_567 ?
Na1 O1W 2.4934(15) . ?
Na1 Na2 3.7851(13) . ?
Na1 K2 4.1859(10) 1_546 ?
Na1 K1 4.4601(10) 2_566 ?
Na1 K2 4.5429(10) 2_666 ?
Na1 H1A 2.21(2) . ?
Na2 O7 2.2786(15) 2_566 ?
Na2 O12 2.3188(14) 2_666 ?
Na2 O1W 2.4665(15) . ?
Na2 K1 3.7650(9) 2_566 ?
Na2 K4 4.0121(10) 1_545 ?
Na2 K2 4.5979(10) 2_666 ?
Na2 H1B 2.662(19) . ?
O1W K1 2.9182(15) 2_566 ?
O1W H1A 0.827(9) . ?
O1W H1B 0.824(9) . ?
O2W H2A 0.833(10) . ?
O2W H2B 0.833(10) . ?
O3W H3A 0.830(9) . ?
O3W H3B 0.833(9) . ?
O4W H4A 0.827(9) . ?
O4W H4B 0.831(9) . ?
O5W K3 2.8174(16) 2_576 ?
O5W H5A 0.849(9) . ?
O5W H5B 0.838(9) . ?
O6W H6A 0.829(9) . ?
O6W H6B 0.842(9) . ?
O7W H7A 0.886(10) . ?
O7W H7B 0.884(10) . ?

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
C24 S1 C2 101.47(8) . . ?
C24 S1 Na1 98.00(6) . . ?
C2 S1 Na1 97.81(6) . . ?
C8 S2 C6 98.25(8) . . ?
C8 S2 K1 96.70(6) . 2_566 ?
C6 S2 K1 112.08(6) . 2_566 ?
C12 S3 C14 102.36(8) . . ?
C12 S3 Na2 96.59(6) . . ?
C14 S3 Na2 98.43(6) . . ?
C20 S4 C18 101.20(8) . . ?
O2W K1 O3W 87.53(5) . . ?
O2W K1 O2 86.59(6) . 1_554 ?
O3W K1 O2 66.61(4) . 1_554 ?
O2W K1 O8 74.86(6) . . ?
O3W K1 O8 72.29(4) . . ?
O2 K1 O8 135.39(4) 1_554 . ?
O2W K1 O1W 165.26(5) . 2_566 ?
O3W K1 O1W 79.30(4) . 2_566 ?
O2 K1 O1W 82.14(4) 1_554 2_566 ?
O8 K1 O1W 106.90(4) . 2_566 ?
O2W K1 O5 126.22(5) . 2_566 ?
O3W K1 O5 142.61(4) . 2_566 ?
O2 K1 O5 124.10(4) 1_554 2_566 ?
O8 K1 O5 99.08(4) . 2_566 ?
O1W K1 O5 68.36(4) 2_566 2_566 ?
O2W K1 O7 121.70(6) . . ?
O3W K1 O7 86.87(4) . . ?
O2 K1 O7 141.03(4) 1_554 . ?
O8 K1 O7 48.35(4) . . ?
O1W K1 O7 64.58(4) 2_566 . ?
O5 K1 O7 62.89(3) 2_566 . ?
O2W K1 S2 81.45(4) . 2_566 ?
O3W K1 S2 162.85(3) . 2_566 ?
O2 K1 S2 99.47(3) 1_554 2_566 ?
O8 K1 S2 116.80(3) . 2_566 ?
O1W K1 S2 109.70(3) 2_566 2_566 ?
O5 K1 S2 53.21(3) 2_566 2_566 ?
O7 K1 S2 110.10(3) . 2_566 ?
O2W K1 Na2 151.99(5) . 2_566 ?
O3W K1 Na2 105.20(3) . 2_566 ?
O2 K1 Na2 121.28(3) 1_554 2_566 ?
O8 K1 Na2 85.24(3) . 2_566 ?
O1W K1 Na2 40.91(3) 2_566 2_566 ?
O5 K1 Na2 37.43(3) 2_566 2_566 ?
O7 K1 Na2 37.24(3) . 2_566 ?
S2 K1 Na2 90.468(18) 2_566 2_566 ?
O2W K1 Na1 149.11(5) . 2_566 ?
O3W K1 Na1 100.60(3) . 2_566 ?
O2 K1 Na1 70.01(3) 1_554 2_566 ?
O8 K1 Na1 136.03(3) . 2_566 ?
O1W K1 Na1 31.52(3) 2_566 2_566 ?
O5 K1 Na1 59.91(3) 2_566 2_566 ?
O7 K1 Na1 88.69(3) . 2_566 ?
S2 K1 Na1 82.818(17) 2_566 2_566 ?
Na2 K1 Na1 54.000(19) 2_566 2_566 ?
O2W K1 K3 50.61(5) . . ?
O3W K1 K3 64.10(3) . . ?
O2 K1 K3 113.65(3) 1_554 . ?
O8 K1 K3 27.31(3) . . ?
O1W K1 K3 126.52(3) 2_566 . ?
O5 K1 K3 122.15(3) 2_566 . ?
O7 K1 K3 75.32(3) . . ?
S2 K1 K3 116.623(16) 2_566 . ?
Na2 K1 K3 112.454(19) 2_566 . ?
Na1 K1 K3 157.991(14) 2_566 . ?
O2W K1 H2B 16.8(3) . . ?
O3W K1 H2B 70.8(3) . . ?
O2 K1 H2B 79.5(6) 1_554 . ?
O8 K1 H2B 71.2(6) . . ?
O1W K1 H2B 149.2(3) 2_566 . ?
O5 K1 H2B 142.3(3) 2_566 . ?
O7 K1 H2B 119.5(6) . . ?
S2 K1 H2B 97.6(3) 2_566 . ?
Na2 K1 H2B 156.3(6) 2_566 . ?
Na1 K1 H2B 149.1(6) 2_566 . ?
K3 K1 H2B 44.2(6) . . ?
O2W K1 H3B 74.6(3) . . ?
O3W K1 H3B 15.7(2) . . ?
O2 K1 H3B 58.0(4) 1_554 . ?
O8 K1 H3B 77.9(4) . . ?
O1W K1 H3B 91.3(3) 2_566 . ?
O5 K1 H3B 157.9(2) 2_566 . ?
O7 K1 H3B 101.2(3) . . ?
S2 K1 H3B 147.5(2) 2_566 . ?
Na2 K1 H3B 120.7(2) 2_566 . ?
Na1 K1 H3B 107.1(4) 2_566 . ?
K3 K1 H3B 62.6(4) . . ?
H2B K1 H3B 57.9(4) . . ?
O4W K2 O3 131.27(4) . 2_576 ?
O4W K2 O10 71.17(4) . . ?
O3 K2 O10 110.19(4) 2_576 . ?
O4W K2 O16 69.43(4) . 1_554 ?
O3 K2 O16 73.34(4) 2_576 1_554 ?
O10 K2 O16 126.64(4) . 1_554 ?
O4W K2 O14 123.15(4) . 2_676 ?
O3 K2 O14 104.79(4) 2_576 2_676 ?
O10 K2 O14 101.04(4) . 2_676 ?
O16 K2 O14 130.47(4) 1_554 2_676 ?
O4W K2 O15 144.60(4) . 2_676 ?
O3 K2 O15 64.10(4) 2_576 2_676 ?
O10 K2 O15 139.78(4) . 2_676 ?
O16 K2 O15 91.27(4) 1_554 2_676 ?
O14 K2 O15 49.30(4) 2_676 2_676 ?
O4W K2 O12 68.47(4) . . ?
O3 K2 O12 150.03(4) 2_576 . ?
O10 K2 O12 49.14(4) . . ?
O16 K2 O12 135.18(4) 1_554 . ?
O14 K2 O12 65.90(4) 2_676 . ?
O15 K2 O12 115.08(4) 2_676 . ?
O4W K2 O4 97.97(4) . 2_576 ?
O3 K2 O4 48.52(4) 2_576 2_576 ?
O10 K2 O4 65.65(4) . 2_576 ?
O16 K2 O4 85.80(4) 1_554 2_576 ?
O14 K2 O4 130.97(4) 2_676 2_576 ?
O15 K2 O4 110.30(4) 2_676 2_576 ?
O12 K2 O4 114.56(4) . 2_576 ?
O4W K2 O15 69.79(4) . 1_554 ?
O3 K2 O15 105.65(4) 2_576 1_554 ?
O10 K2 O15 138.58(4) . 1_554 ?
O16 K2 O15 47.47(3) 1_554 1_554 ?
O14 K2 O15 89.03(4) 2_676 1_554 ?
O15 K2 O15 75.30(4) 2_676 1_554 ?
O12 K2 O15 102.68(4) . 1_554 ?
O4 K2 O15 133.26(4) 2_576 1_554 ?
O4W K2 S8 136.05(3) . 2_676 ?
O3 K2 S8 85.89(3) 2_576 2_676 ?
O10 K2 S8 123.20(3) . 2_676 ?
O16 K2 S8 110.13(3) 1_554 2_676 ?
O14 K2 S8 24.68(3) 2_676 2_676 ?
O15 K2 S8 24.91(3) 2_676 2_676 ?
O12 K2 S8 90.18(3) . 2_676 ?
O4 K2 S8 125.98(3) 2_576 2_676 ?
O15 K2 S8 78.83(3) 1_554 2_676 ?
O4W K2 S5 113.03(3) . 2_576 ?
O3 K2 S5 24.32(3) 2_576 2_576 ?
O10 K2 S5 89.87(3) . 2_576 ?
O16 K2 S5 74.31(3) 1_554 2_576 ?
O14 K2 S5 123.38(3) 2_676 2_576 ?
O15 K2 S5 88.19(3) 2_676 2_576 ?
O12 K2 S5 137.60(3) . 2_576 ?
O4 K2 S5 24.93(2) 2_576 2_576 ?
O15 K2 S5 117.85(3) 1_554 2_576 ?
S8 K2 S5 108.533(19) 2_676 2_576 ?
O4W K2 S8 70.55(3) . 1_554 ?
O3 K2 S8 86.95(3) 2_576 1_554 ?
O10 K2 S8 139.96(3) . 1_554 ?
O16 K2 S8 23.31(3) 1_554 1_554 ?
O14 K2 S8 109.32(3) 2_676 1_554 ?
O15 K2 S8 80.20(3) 2_676 1_554 ?
O12 K2 S8 122.96(3) . 1_554 ?
O4 K2 S8 108.85(3) 2_576 1_554 ?
O15 K2 S8 24.49(2) 1_554 1_554 ?
S8 K2 S8 92.943(16) 2_676 1_554 ?
S5 K2 S8 94.484(16) 2_576 1_554 ?
O4W K2 H4B 15.1(2) . . ?
O3 K2 H4B 143.1(4) 2_576 . ?
O10 K2 H4B 61.0(3) . . ?
O16 K2 H4B 84.4(2) 1_554 . ?
O14 K2 H4B 112.0(4) 2_676 . ?
O15 K2 H4B 147.1(4) 2_676 . ?
O12 K2 H4B 53.5(3) . . ?
O4 K2 H4B 101.9(4) 2_576 . ?
O15 K2 H4B 77.9(4) 1_554 . ?
S8 K2 H4B 130.0(4) 2_676 . ?
S5 K2 H4B 121.5(4) 2_576 . ?
S8 K2 H4B 83.3(3) 1_554 . ?
O8 K3 O10 114.78(5) . . ?
O8 K3 O6 142.37(5) . 2_576 ?
O10 K3 O6 89.18(4) . 2_576 ?
O8 K3 O5W 79.44(5) . 2_576 ?
O10 K3 O5W 165.77(4) . 2_576 ?
O6 K3 O5W 78.39(4) 2_576 2_576 ?
O8 K3 O5W 75.73(4) . . ?
O10 K3 O5W 96.90(4) . . ?
O6 K3 O5W 72.76(4) 2_576 . ?
O5W K3 O5W 86.10(4) 2_576 . ?
O8 K3 O4 91.88(4) . 2_576 ?
O10 K3 O4 69.67(4) . 2_576 ?
O6 K3 O4 124.59(4) 2_576 2_576 ?
O5W K3 O4 111.82(4) 2_576 2_576 ?
O5W K3 O4 156.28(4) . 2_576 ?
O8 K3 K3 72.89(3) . 2_576 ?
O10 K3 K3 137.91(3) . 2_576 ?
O6 K3 K3 70.08(3) 2_576 2_576 ?
O5W K3 K3 43.36(3) 2_576 2_576 ?
O5W K3 K3 42.74(3) . 2_576 ?
O4 K3 K3 151.99(3) 2_576 2_576 ?
O8 K3 K2 111.08(3) . . ?
O10 K3 K2 31.37(3) . . ?
O6 K3 K2 104.28(3) 2_576 . ?
O5W K3 K2 146.07(3) 2_576 . ?
O5W K3 K2 127.39(3) . . ?
O4 K3 K2 38.73(3) 2_576 . ?
K3 K3 K2 169.221(17) 2_576 . ?
O8 K3 K1 29.32(3) . . ?
O10 K3 K1 93.41(3) . . ?
O6 K3 K1 170.46(3) 2_576 . ?
O5W K3 K1 99.97(3) 2_576 . ?
O5W K3 K1 97.80(3) . . ?
O4 K3 K1 64.83(3) 2_576 . ?
K3 K3 K1 102.193(19) 2_576 . ?
K2 K3 K1 82.396(16) . . ?
O11 K4 O11 68.37(5) . 2_676 ?
O11 K4 O14 156.68(4) . . ?
O11 K4 O14 101.01(4) 2_676 . ?
O11 K4 O6W 109.34(4) . . ?
O11 K4 O6W 170.72(4) 2_676 . ?
O14 K4 O6W 77.67(4) . . ?
O11 K4 O7 112.60(4) . 2_576 ?
O11 K4 O7 101.72(4) 2_676 2_576 ?
O14 K4 O7 89.51(4) . 2_576 ?
O6W K4 O7 87.49(4) . 2_576 ?
O11 K4 O12 113.80(4) . 2_676 ?
O11 K4 O12 48.89(4) 2_676 2_676 ?
O14 K4 O12 66.25(4) . 2_676 ?
O6W K4 O12 135.98(4) . 2_676 ?
O7 K4 O12 68.53(4) 2_576 2_676 ?
O11 K4 O6 71.17(4) . 2_576 ?
O11 K4 O6 108.25(4) 2_676 2_576 ?
O14 K4 O6 132.01(4) . 2_576 ?
O6W K4 O6 78.70(4) . 2_576 ?
O7 K4 O6 48.26(4) 2_576 2_576 ?
O12 K4 O6 107.06(4) 2_676 2_576 ?
O11 K4 O7W 81.91(5) . . ?
O11 K4 O7W 58.08(5) 2_676 . ?
O14 K4 O7W 74.97(5) . . ?
O6W K4 O7W 113.00(5) . . ?
O7 K4 O7W 150.19(5) 2_576 . ?
O12 K4 O7W 81.86(5) 2_676 . ?
O6 K4 O7W 153.02(5) 2_576 . ?
O11 K4 S6 95.82(3) . 2_576 ?
O11 K4 S6 114.03(3) 2_676 2_576 ?
O14 K4 S6 107.50(3) . 2_576 ?
O6W K4 S6 74.91(3) . 2_576 ?
O7 K4 S6 25.19(3) 2_576 2_576 ?
O12 K4 S6 92.21(3) 2_676 2_576 ?
O6 K4 S6 25.32(3) 2_576 2_576 ?
O7W K4 S6 172.09(4) . 2_576 ?
O11 K4 S7 91.87(3) . 2_676 ?
O11 K4 S7 24.18(3) 2_676 2_676 ?
O14 K4 S7 81.32(3) . 2_676 ?
O6W K4 S7 158.47(3) . 2_676 ?
O7 K4 S7 87.68(3) 2_576 2_676 ?
O12 K4 S7 25.15(2) 2_676 2_676 ?
O6 K4 S7 112.89(3) 2_576 2_676 ?
O7W K4 S7 65.20(4) . 2_676 ?
S6 K4 S7 107.43(2) 2_576 2_676 ?
O11 K4 Na2 121.51(3) . 1_565 ?
O11 K4 Na2 76.39(3) 2_676 1_565 ?
O14 K4 Na2 72.98(3) . 1_565 ?
O6W K4 Na2 111.60(3) . 1_565 ?
O7 K4 Na2 33.77(3) 2_576 1_565 ?
O12 K4 Na2 34.99(3) 2_676 1_565 ?
O6 K4 Na2 77.94(3) 2_576 1_565 ?
O7W K4 Na2 116.42(4) . 1_565 ?
S6 K4 Na2 58.388(16) 2_576 1_565 ?
S7 K4 Na2 56.789(16) 2_676 1_565 ?
O11 K4 K4 34.76(3) . 2_676 ?
O11 K4 K4 33.61(3) 2_676 2_676 ?
O14 K4 K4 131.60(3) . 2_676 ?
O6W K4 K4 143.37(3) . 2_676 ?
O7 K4 K4 110.70(3) 2_576 2_676 ?
O12 K4 K4 80.62(3) 2_676 2_676 ?
O6 K4 K4 89.99(3) 2_576 2_676 ?
O7W K4 K4 65.91(4) . 2_676 ?
S6 K4 K4 108.070(19) 2_576 2_676 ?
S7 K4 K4 57.313(14) 2_676 2_676 ?
Na2 K4 K4 99.610(18) 1_565 2_676 ?
O1 C1 C2 120.57(15) . . ?
O1 C1 C6 121.50(16) . . ?
C2 C1 C6 117.93(15) . . ?
C3 C2 C1 120.39(16) . . ?
C3 C2 S1 117.62(13) . . ?
C1 C2 S1 121.92(13) . . ?
C4 C3 C2 120.37(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.08(16) . . ?
C3 C4 S5 120.33(14) . . ?
C5 C4 S5 119.57(13) . . ?
C6 C5 C4 120.27(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 O1 Na1 128.05(11) . . ?
C1 O1 H1 110.7(12) . . ?
Na1 O1 H1 115.8(12) . . ?
O2 S5 O4 113.36(8) . . ?
O2 S5 O3 112.43(8) . . ?
O4 S5 O3 110.84(8) . . ?
O2 S5 C4 106.28(8) . . ?
O4 S5 C4 106.95(8) . . ?
O3 S5 C4 106.48(8) . . ?
O2 S5 K2 118.97(6) . 2_576 ?
O4 S5 K2 61.87(5) . 2_576 ?
O3 S5 K2 51.34(5) . 2_576 ?
C4 S5 K2 134.27(6) . 2_576 ?
S5 O2 K1 123.39(7) . 1_556 ?
S5 O3 Na1 145.11(8) . 2_567 ?
S5 O3 K2 104.34(6) . 2_576 ?
Na1 O3 K2 108.63(5) 2_567 2_576 ?
S5 O4 K3 152.25(8) . 2_576 ?
S5 O4 K2 93.20(6) . 2_576 ?
K3 O4 K2 105.17(4) 2_576 2_576 ?
C5 C6 C1 120.75(16) . . ?
C5 C6 S2 118.28(13) . . ?
C1 C6 S2 120.96(13) . . ?
O5 C7 C12 122.54(16) . . ?
O5 C7 C8 121.13(16) . . ?
C12 C7 C8 116.32(15) . . ?
C9 C8 C7 121.75(16) . . ?
C9 C8 S2 118.98(13) . . ?
C7 C8 S2 119.19(13) . . ?
C8 C9 C10 120.92(16) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 C11 119.24(16) . . ?
C9 C10 S6 119.07(13) . . ?
C11 C10 S6 121.55(14) . . ?
C10 C11 C12 120.52(16) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.19(16) . . ?
C11 C12 S3 118.77(13) . . ?
C7 C12 S3 120.03(13) . . ?
C7 O5 Na2 129.49(11) . . ?
C7 O5 K1 124.17(10) . 2_566 ?
Na2 O5 K1 89.75(4) . 2_566 ?
O8 S6 O6 114.53(8) . . ?
O8 S6 O7 111.24(8) . . ?
O6 S6 O7 110.65(8) . . ?
O8 S6 C10 105.58(8) . . ?
O6 S6 C10 105.85(8) . . ?
O7 S6 C10 108.56(8) . . ?
O8 S6 K4 107.47(6) . 2_576 ?
O6 S6 K4 61.86(6) . 2_576 ?
O7 S6 K4 56.38(5) . 2_576 ?
C10 S6 K4 146.86(6) . 2_576 ?
S6 O6 K3 133.86(8) . 2_576 ?
S6 O6 K4 92.82(6) . 2_576 ?
K3 O6 K4 124.18(5) 2_576 2_576 ?
S6 O7 Na2 154.57(8) . 2_566 ?
S6 O7 K4 98.43(6) . 2_576 ?
Na2 O7 K4 101.79(5) 2_566 2_576 ?
S6 O7 K1 92.63(6) . . ?
Na2 O7 K1 89.53(5) 2_566 . ?
K4 O7 K1 122.20(5) 2_576 . ?
S6 O8 K3 136.15(8) . . ?
S6 O8 K1 100.11(7) . . ?
K3 O8 K1 123.37(5) . . ?
O9 C13 C14 120.62(15) . . ?
O9 C13 C18 121.09(16) . . ?
C14 C13 C18 118.29(15) . . ?
C15 C14 C13 120.49(16) . . ?
C15 C14 S3 118.20(14) . . ?
C13 C14 S3 121.28(13) . . ?
C16 C15 C14 120.40(17) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C13 O9 Na2 129.46(11) . . ?
C13 O9 H9B 110.5(10) . . ?
Na2 O9 H9B 114.8(10) . . ?
O11 S7 O10 113.99(8) . . ?
O11 S7 O12 111.16(8) . . ?
O10 S7 O12 111.48(8) . . ?
O11 S7 C16 105.33(8) . . ?
O10 S7 C16 106.89(8) . . ?
O12 S7 C16 107.49(8) . . ?
O11 S7 K4 52.35(6) . 2_676 ?
O10 S7 K4 122.17(6) . 2_676 ?
O12 S7 K4 60.25(5) . 2_676 ?
C16 S7 K4 130.73(6) . 2_676 ?
S7 O10 K3 133.00(8) . . ?
S7 O10 K2 103.23(6) . . ?
K3 O10 K2 118.71(5) . . ?
S7 O11 K4 142.17(8) . . ?
S7 O11 K4 103.47(7) . 2_676 ?
K4 O11 K4 111.63(5) . 2_676 ?
C17 C16 C15 119.93(16) . . ?
C17 C16 S7 118.20(13) . . ?
C15 C16 S7 121.87(14) . . ?
C16 C17 C18 120.90(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.91(16) . . ?
C17 C18 S4 117.31(13) . . ?
C13 C18 S4 122.73(13) . . ?
S7 O12 Na2 140.93(8) . 2_666 ?
S7 O12 K2 94.17(6) . . ?
Na2 O12 K2 119.21(5) 2_666 . ?
S7 O12 K4 94.59(6) . 2_676 ?
Na2 O12 K4 97.11(5) 2_666 2_676 ?
K2 O12 K4 102.33(4) . 2_676 ?
O13 C19 C24 121.87(15) . . ?
O13 C19 C20 121.42(16) . . ?
C24 C19 C20 116.71(16) . . ?
C21 C20 C19 121.47(16) . . ?
C21 C20 S4 119.01(13) . . ?
C19 C20 S4 119.51(13) . . ?
C20 C21 C22 120.47(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.48(16) . . ?
C23 C22 S8 121.43(14) . . ?
C21 C22 S8 119.01(13) . . ?
C24 C23 C22 120.46(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.39(16) . . ?
C23 C24 S1 118.94(13) . . ?
C19 C24 S1 119.66(13) . . ?
C19 O13 Na1 128.66(11) . . ?
C19 O13 H9B 113.8(9) . . ?
Na1 O13 H9B 110.0(9) . . ?
O16 S8 O15 111.71(8) . . ?
O16 S8 O14 112.63(8) . . ?
O15 S8 O14 110.92(8) . . ?
O16 S8 C22 107.38(8) . . ?
O15 S8 C22 108.05(8) . . ?
O14 S8 C22 105.80(8) . . ?
O16 S8 K2 123.01(5) . 2_676 ?
O15 S8 K2 57.45(5) . 2_676 ?
O14 S8 K2 54.38(5) . 2_676 ?
C22 S8 K2 129.55(6) . 2_676 ?
O16 S8 K2 50.32(5) . 1_556 ?
O15 S8 K2 62.52(5) . 1_556 ?
O14 S8 K2 121.56(5) . 1_556 ?
C22 S8 K2 132.20(6) . 1_556 ?
K2 S8 K2 87.059(16) 2_676 1_556 ?
S8 O14 K4 142.66(7) . . ?
S8 O14 K2 100.94(6) . 2_676 ?
K4 O14 K2 110.69(4) . 2_676 ?
S8 O15 Na1 138.89(8) . 2_667 ?
S8 O15 K2 97.64(6) . 2_676 ?
Na1 O15 K2 105.67(5) 2_667 2_676 ?
S8 O15 K2 92.99(6) . 1_556 ?
Na1 O15 K2 112.55(5) 2_667 1_556 ?
K2 O15 K2 104.70(4) 2_676 1_556 ?
S8 O16 K2 106.37(6) . 1_556 ?
O15 Na1 O13 99.11(5) 2_667 . ?
O15 Na1 O1 167.63(5) 2_667 . ?
O13 Na1 O1 91.64(5) . . ?
O15 Na1 O3 81.42(5) 2_667 2_567 ?
O13 Na1 O3 176.39(6) . 2_567 ?
O1 Na1 O3 88.24(5) . 2_567 ?
O15 Na1 O1W 86.24(5) 2_667 . ?
O13 Na1 O1W 113.40(5) . . ?
O1 Na1 O1W 83.85(5) . . ?
O3 Na1 O1W 70.17(5) 2_567 . ?
O15 Na1 S1 117.88(4) 2_667 . ?
O13 Na1 S1 71.07(4) . . ?
O1 Na1 S1 71.40(4) . . ?
O3 Na1 S1 105.51(4) 2_567 . ?
O1W Na1 S1 155.11(4) . . ?
O15 Na1 Na2 105.80(4) 2_667 . ?
O13 Na1 Na2 75.93(4) . . ?
O1 Na1 Na2 70.78(4) . . ?
O3 Na1 Na2 107.41(4) 2_567 . ?
O1W Na1 Na2 40.00(3) . . ?
S1 Na1 Na2 128.16(3) . . ?
O15 Na1 K2 42.44(3) 2_667 1_546 ?
O13 Na1 K2 141.10(4) . 1_546 ?
O1 Na1 K2 127.25(4) . 1_546 ?
O3 Na1 K2 39.08(3) 2_567 1_546 ?
O1W Na1 K2 76.35(4) . 1_546 ?
S1 Na1 K2 116.49(3) . 1_546 ?
Na2 Na1 K2 114.41(2) . 1_546 ?
O15 Na1 K1 117.78(4) 2_667 2_566 ?
O13 Na1 K1 122.65(4) . 2_566 ?
O1 Na1 K1 50.35(3) . 2_566 ?
O3 Na1 K1 59.72(4) 2_567 2_566 ?
O1W Na1 K1 37.72(3) . 2_566 ?
S1 Na1 K1 118.24(2) . 2_566 ?
Na2 Na1 K1 53.583(16) . 2_566 ?
K2 Na1 K1 88.810(19) 1_546 2_566 ?
O15 Na1 K2 39.62(4) 2_667 2_666 ?
O13 Na1 K2 86.58(4) . 2_666 ?
O1 Na1 K2 136.14(4) . 2_666 ?
O3 Na1 K2 96.00(4) 2_567 2_666 ?
O1W Na1 K2 57.40(4) . 2_666 ?
S1 Na1 K2 146.16(2) . 2_666 ?
Na2 Na1 K2 66.299(17) . 2_666 ?
K2 Na1 K2 66.702(17) 1_546 2_666 ?
K1 Na1 K2 95.08(2) 2_566 2_666 ?
O15 Na1 H1A 81.1(5) 2_667 . ?
O13 Na1 H1A 132.2(3) . . ?
O1 Na1 H1A 87.2(5) . . ?
O3 Na1 H1A 51.4(3) 2_567 . ?
O1W Na1 H1A 19.1(3) . . ?
S1 Na1 H1A 149.8(5) . . ?
Na2 Na1 H1A 58.7(3) . . ?
K2 Na1 H1A 60.4(4) 1_546 . ?
K1 Na1 H1A 36.8(5) 2_566 . ?
K2 Na1 H1A 63.2(5) 2_666 . ?
O7 Na2 O5 86.81(5) 2_566 . ?
O7 Na2 O12 91.97(5) 2_566 2_666 ?
O5 Na2 O12 173.82(6) . 2_666 ?
O7 Na2 O9 166.39(6) 2_566 . ?
O5 Na2 O9 90.76(5) . . ?
O12 Na2 O9 91.82(5) 2_666 . ?
O7 Na2 O1W 83.77(5) 2_566 . ?
O5 Na2 O1W 88.67(5) . . ?
O12 Na2 O1W 85.18(5) 2_666 . ?
O9 Na2 O1W 109.57(5) . . ?
O7 Na2 S3 96.76(4) 2_566 . ?
O5 Na2 S3 70.91(4) . . ?
O12 Na2 S3 115.26(4) 2_666 . ?
O9 Na2 S3 69.83(4) . . ?
O1W Na2 S3 159.47(4) . . ?
O7 Na2 K1 53.23(4) 2_566 2_566 ?
O5 Na2 K1 52.82(4) . 2_566 ?
O12 Na2 K1 121.99(4) 2_666 2_566 ?
O9 Na2 K1 133.50(4) . 2_566 ?
O1W Na2 K1 50.78(4) . 2_566 ?
S3 Na2 K1 113.82(2) . 2_566 ?
O7 Na2 Na1 120.89(4) 2_566 . ?
O5 Na2 Na1 76.34(4) . . ?
O12 Na2 Na1 99.19(4) 2_666 . ?
O9 Na2 Na1 71.30(4) . . ?
O1W Na2 Na1 40.52(4) . . ?
S3 Na2 Na1 127.90(3) . . ?
K1 Na2 Na1 72.42(2) 2_566 . ?
O7 Na2 K4 44.43(4) 2_566 1_545 ?
O5 Na2 K4 129.95(4) . 1_545 ?
O12 Na2 K4 47.90(3) 2_666 1_545 ?
O9 Na2 K4 139.25(4) . 1_545 ?
O1W Na2 K4 77.37(4) . 1_545 ?
S3 Na2 K4 117.13(3) . 1_545 ?
K1 Na2 K4 82.927(18) 2_566 1_545 ?
Na1 Na2 K4 114.97(2) . 1_545 ?
O7 Na2 K2 105.41(4) 2_566 2_666 ?
O5 Na2 K2 140.19(4) . 2_666 ?
O12 Na2 K2 34.67(3) 2_666 2_666 ?
O9 Na2 K2 84.93(4) . 2_666 ?
O1W Na2 K2 56.33(4) . 2_666 ?
S3 Na2 K2 141.43(2) . 2_666 ?
K1 Na2 K2 104.73(2) 2_566 2_666 ?
Na1 Na2 K2 64.782(18) . 2_666 ?
K4 Na2 K2 65.299(15) 1_545 2_666 ?
O7 Na2 H1B 78.2(5) 2_566 . ?
O5 Na2 H1B 105.2(3) . . ?
O12 Na2 H1B 68.6(3) 2_666 . ?
O9 Na2 H1B 115.3(5) . . ?
O1W Na2 H1B 18.0(2) . . ?
S3 Na2 H1B 174.0(5) . . ?
K1 Na2 H1B 60.5(4) 2_566 . ?
Na1 Na2 H1B 53.9(3) . . ?
K4 Na2 H1B 61.4(3) 1_545 . ?
K2 Na2 H1B 44.2(4) 2_666 . ?
Na2 O1W Na1 99.48(5) . . ?
Na2 O1W K1 88.31(4) . 2_566 ?
Na1 O1W K1 110.76(5) . 2_566 ?
Na2 O1W H1A 156.6(15) . . ?
Na1 O1W H1A 60.9(15) . . ?
K1 O1W H1A 87.5(15) 2_566 . ?
Na2 O1W H1B 94.6(14) . . ?
Na1 O1W H1B 130.2(15) . . ?
K1 O1W H1B 117.2(15) 2_566 . ?
H1A O1W H1B 107.8(17) . . ?
K1 O2W H2A 152(2) . . ?
K1 O2W H2B 96.3(19) . . ?
H2A O2W H2B 109(2) . . ?
K1 O3W H3A 103.1(17) . . ?
K1 O3W H3B 97.2(16) . . ?
H3A O3W H3B 104.1(17) . . ?
K2 O4W H4A 136.4(16) . . ?
K2 O4W H4B 106.0(15) . . ?
H4A O4W H4B 101.5(17) . . ?
K3 O5W K3 93.89(4) 2_576 . ?
K3 O5W H5A 98.4(16) 2_576 . ?
K3 O5W H5A 122.4(15) . . ?
K3 O5W H5B 111.1(17) 2_576 . ?
K3 O5W H5B 121.5(15) . . ?
H5A O5W H5B 105.6(17) . . ?
K4 O6W H6A 107.3(17) . . ?
K4 O6W H6B 111.6(17) . . ?
H6A O6W H6B 106.2(17) . . ?
K4 O7W H7A 129(2) . . ?
K4 O7W H7B 112(2) . . ?
H7A O7W H7B 99.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 176.80(15) . . . . ?
C6 C1 C2 C3 -3.8(2) . . . . ?
O1 C1 C2 S1 -6.2(2) . . . . ?
C6 C1 C2 S1 173.24(12) . . . . ?
C24 S1 C2 C3 -78.76(15) . . . . ?
Na1 S1 C2 C3 -178.62(13) . . . . ?
C24 S1 C2 C1 104.17(15) . . . . ?
Na1 S1 C2 C1 4.31(14) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
S1 C2 C3 C4 -177.36(13) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C2 C3 C4 S5 -178.62(13) . . . . ?
C3 C4 C5 C6 -2.5(3) . . . . ?
S5 C4 C5 C6 179.55(13) . . . . ?
C2 C1 O1 Na1 4.6(2) . . . . ?
C6 C1 O1 Na1 -174.79(11) . . . . ?
C3 C4 S5 O2 -0.20(16) . . . . ?
C5 C4 S5 O2 177.78(14) . . . . ?
C3 C4 S5 O4 121.19(15) . . . . ?
C5 C4 S5 O4 -60.84(16) . . . . ?
C3 C4 S5 O3 -120.26(15) . . . . ?
C5 C4 S5 O3 57.71(16) . . . . ?
C3 C4 S5 K2 -171.84(10) . . . 2_576 ?
C5 C4 S5 K2 6.13(19) . . . 2_576 ?
O4 S5 O2 K1 159.03(7) . . . 1_556 ?
O3 S5 O2 K1 32.33(10) . . . 1_556 ?
C4 S5 O2 K1 -83.79(9) . . . 1_556 ?
K2 S5 O2 K1 89.38(7) 2_576 . . 1_556 ?
O2 S5 O3 Na1 -89.51(15) . . . 2_567 ?
O4 S5 O3 Na1 142.45(13) . . . 2_567 ?
C4 S5 O3 Na1 26.49(17) . . . 2_567 ?
K2 S5 O3 Na1 160.56(17) 2_576 . . 2_567 ?
O2 S5 O3 K2 109.93(7) . . . 2_576 ?
O4 S5 O3 K2 -18.11(9) . . . 2_576 ?
C4 S5 O3 K2 -134.07(7) . . . 2_576 ?
O2 S5 O4 K3 116.46(16) . . . 2_576 ?
O3 S5 O4 K3 -116.01(16) . . . 2_576 ?
C4 S5 O4 K3 -0.33(19) . . . 2_576 ?
K2 S5 O4 K3 -131.98(18) 2_576 . . 2_576 ?
O2 S5 O4 K2 -111.55(7) . . . 2_576 ?
O3 S5 O4 K2 15.97(8) . . . 2_576 ?
C4 S5 O4 K2 131.65(7) . . . 2_576 ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C6 S2 177.30(13) . . . . ?
O1 C1 C6 C5 -175.84(16) . . . . ?
C2 C1 C6 C5 4.7(2) . . . . ?
O1 C1 C6 S2 5.2(2) . . . . ?
C2 C1 C6 S2 -174.22(12) . . . . ?
C8 S2 C6 C5 93.31(15) . . . . ?
K1 S2 C6 C5 -165.98(12) 2_566 . . . ?
C8 S2 C6 C1 -87.74(15) . . . . ?
K1 S2 C6 C1 12.98(15) 2_566 . . . ?
O5 C7 C8 C9 176.72(16) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
O5 C7 C8 S2 -0.1(2) . . . . ?
C12 C7 C8 S2 -178.87(12) . . . . ?
C6 S2 C8 C9 -94.91(15) . . . . ?
K1 S2 C8 C9 151.54(14) 2_566 . . . ?
C6 S2 C8 C7 81.97(15) . . . . ?
K1 S2 C8 C7 -31.57(14) 2_566 . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
S2 C8 C9 C10 177.11(13) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C8 C9 C10 S6 -173.80(14) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
S6 C10 C11 C12 173.28(13) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C10 C11 C12 S3 179.69(13) . . . . ?
O5 C7 C12 C11 -177.13(16) . . . . ?
C8 C7 C12 C11 1.6(2) . . . . ?
O5 C7 C12 S3 3.7(2) . . . . ?
C8 C7 C12 S3 -177.51(12) . . . . ?
C14 S3 C12 C11 81.68(15) . . . . ?
Na2 S3 C12 C11 -178.16(13) . . . . ?
C14 S3 C12 C7 -99.15(15) . . . . ?
Na2 S3 C12 C7 1.01(14) . . . . ?
C12 C7 O5 Na2 -8.6(2) . . . . ?
C8 C7 O5 Na2 172.69(12) . . . . ?
C12 C7 O5 K1 -132.14(14) . . . 2_566 ?
C8 C7 O5 K1 49.1(2) . . . 2_566 ?
C9 C10 S6 O8 158.08(14) . . . . ?
C11 C10 S6 O8 -17.57(17) . . . . ?
C9 C10 S6 O6 36.26(16) . . . . ?
C11 C10 S6 O6 -139.39(15) . . . . ?
C9 C10 S6 O7 -82.56(16) . . . . ?
C11 C10 S6 O7 101.79(15) . . . . ?
C9 C10 S6 K4 -26.2(2) . . . 2_576 ?
C11 C10 S6 K4 158.14(10) . . . 2_576 ?
O8 S6 O6 K3 -48.37(13) . . . 2_576 ?
O7 S6 O6 K3 -175.07(9) . . . 2_576 ?
C10 S6 O6 K3 67.51(12) . . . 2_576 ?
K4 S6 O6 K3 -145.84(12) 2_576 . . 2_576 ?
O8 S6 O6 K4 97.47(7) . . . 2_576 ?
O7 S6 O6 K4 -29.22(8) . . . 2_576 ?
C10 S6 O6 K4 -146.65(6) . . . 2_576 ?
O8 S6 O7 Na2 120.2(2) . . . 2_566 ?
O6 S6 O7 Na2 -111.3(2) . . . 2_566 ?
C10 S6 O7 Na2 4.4(2) . . . 2_566 ?
K4 S6 O7 Na2 -142.5(2) 2_576 . . 2_566 ?
O8 S6 O7 K4 -97.37(7) . . . 2_576 ?
O6 S6 O7 K4 31.13(8) . . . 2_576 ?
C10 S6 O7 K4 146.87(7) . . . 2_576 ?
O8 S6 O7 K1 25.73(8) . . . . ?
O6 S6 O7 K1 154.23(6) . . . . ?
C10 S6 O7 K1 -90.02(7) . . . . ?
K4 S6 O7 K1 123.10(6) 2_576 . . . ?
O6 S6 O8 K3 33.02(14) . . . . ?
O7 S6 O8 K3 159.41(9) . . . . ?
C10 S6 O8 K3 -83.01(12) . . . . ?
K4 S6 O8 K3 99.44(10) 2_576 . . . ?
O6 S6 O8 K1 -154.21(6) . . . . ?
O7 S6 O8 K1 -27.81(8) . . . . ?
C10 S6 O8 K1 89.76(7) . . . . ?
K4 S6 O8 K1 -87.78(5) 2_576 . . . ?
O9 C13 C14 C15 177.91(15) . . . . ?
C18 C13 C14 C15 -2.3(3) . . . . ?
O9 C13 C14 S3 -4.1(2) . . . . ?
C18 C13 C14 S3 175.66(13) . . . . ?
C12 S3 C14 C15 -83.53(15) . . . . ?
Na2 S3 C14 C15 177.77(13) . . . . ?
C12 S3 C14 C13 98.45(15) . . . . ?
Na2 S3 C14 C13 -0.25(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
S3 C14 C15 C16 -177.99(13) . . . . ?
C14 C13 O9 Na2 8.0(2) . . . . ?
C18 C13 O9 Na2 -171.75(12) . . . . ?
O11 S7 O10 K3 -40.82(12) . . . . ?
O12 S7 O10 K3 -167.67(8) . . . . ?
C16 S7 O10 K3 75.13(11) . . . . ?
K4 S7 O10 K3 -100.16(9) 2_676 . . . ?
O11 S7 O10 K2 112.56(7) . . . . ?
O12 S7 O10 K2 -14.29(9) . . . . ?
C16 S7 O10 K2 -131.49(7) . . . . ?
K4 S7 O10 K2 53.23(7) 2_676 . . . ?
O10 S7 O11 K4 88.98(13) . . . . ?
O12 S7 O11 K4 -144.01(11) . . . . ?
C16 S7 O11 K4 -27.88(15) . . . . ?
K4 S7 O11 K4 -157.90(16) 2_676 . . . ?
O10 S7 O11 K4 -113.13(7) . . . 2_676 ?
O12 S7 O11 K4 13.89(8) . . . 2_676 ?
C16 S7 O11 K4 130.02(7) . . . 2_676 ?
C14 C15 C16 C17 2.2(3) . . . . ?
C14 C15 C16 S7 -178.32(13) . . . . ?
O11 S7 C16 C17 -36.34(16) . . . . ?
O10 S7 C16 C17 -157.93(14) . . . . ?
O12 S7 C16 C17 82.27(15) . . . . ?
K4 S7 C16 C17 16.80(18) 2_676 . . . ?
O11 S7 C16 C15 144.13(15) . . . . ?
O10 S7 C16 C15 22.53(17) . . . . ?
O12 S7 C16 C15 -97.26(16) . . . . ?
K4 S7 C16 C15 -162.73(11) 2_676 . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
S7 C16 C17 C18 178.42(13) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C16 C17 C18 S4 177.14(13) . . . . ?
O9 C13 C18 C17 -177.80(16) . . . . ?
C14 C13 C18 C17 2.4(2) . . . . ?
O9 C13 C18 S4 4.9(2) . . . . ?
C14 C13 C18 S4 -174.85(13) . . . . ?
C20 S4 C18 C17 98.75(15) . . . . ?
C20 S4 C18 C13 -83.90(16) . . . . ?
O11 S7 O12 Na2 94.56(13) . . . 2_666 ?
O10 S7 O12 Na2 -137.05(12) . . . 2_666 ?
C16 S7 O12 Na2 -20.22(15) . . . 2_666 ?
K4 S7 O12 Na2 107.21(13) 2_676 . . 2_666 ?
O11 S7 O12 K2 -115.40(7) . . . . ?
O10 S7 O12 K2 12.98(8) . . . . ?
C16 S7 O12 K2 129.81(7) . . . . ?
K4 S7 O12 K2 -102.75(4) 2_676 . . . ?
O11 S7 O12 K4 -12.65(8) . . . 2_676 ?
O10 S7 O12 K4 115.74(7) . . . 2_676 ?
C16 S7 O12 K4 -127.43(7) . . . 2_676 ?
O13 C19 C20 C21 179.86(16) . . . . ?
C24 C19 C20 C21 0.1(2) . . . . ?
O13 C19 C20 S4 -1.2(2) . . . . ?
C24 C19 C20 S4 179.02(12) . . . . ?
C18 S4 C20 C21 -100.44(15) . . . . ?
C18 S4 C20 C19 80.61(15) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
S4 C20 C21 C22 -179.51(13) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C20 C21 C22 S8 -175.81(13) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
S8 C22 C23 C24 175.90(13) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C22 C23 C24 S1 -179.44(13) . . . . ?
O13 C19 C24 C23 -179.68(16) . . . . ?
C20 C19 C24 C23 0.1(2) . . . . ?
O13 C19 C24 S1 0.0(2) . . . . ?
C20 C19 C24 S1 179.74(12) . . . . ?
C2 S1 C24 C23 85.23(15) . . . . ?
Na1 S1 C24 C23 -175.07(13) . . . . ?
C2 S1 C24 C19 -94.43(15) . . . . ?
Na1 S1 C24 C19 5.27(14) . . . . ?
C24 C19 O13 Na1 -8.2(2) . . . . ?
C20 C19 O13 Na1 172.03(12) . . . . ?
C23 C22 S8 O16 -16.66(17) . . . . ?
C21 C22 S8 O16 159.96(13) . . . . ?
C23 C22 S8 O15 103.98(15) . . . . ?
C21 C22 S8 O15 -79.40(15) . . . . ?
C23 C22 S8 O14 -137.17(14) . . . . ?
C21 C22 S8 O14 39.45(16) . . . . ?
C23 C22 S8 K2 166.28(11) . . . 2_676 ?
C21 C22 S8 K2 -17.10(17) . . . 2_676 ?
C23 C22 S8 K2 35.07(18) . . . 1_556 ?
C21 C22 S8 K2 -148.31(11) . . . 1_556 ?
O16 S8 O14 K4 -96.86(13) . . . . ?
O15 S8 O14 K4 137.09(11) . . . . ?
C22 S8 O14 K4 20.16(14) . . . . ?
K2 S8 O14 K4 147.84(14) 2_676 . . . ?
K2 S8 O14 K4 -153.10(8) 1_556 . . . ?
O16 S8 O14 K2 115.30(7) . . . 2_676 ?
O15 S8 O14 K2 -10.75(8) . . . 2_676 ?
C22 S8 O14 K2 -127.68(7) . . . 2_676 ?
K2 S8 O14 K2 59.06(6) 1_556 . . 2_676 ?
O16 S8 O15 Na1 119.16(12) . . . 2_667 ?
O14 S8 O15 Na1 -114.27(12) . . . 2_667 ?
C22 S8 O15 Na1 1.27(14) . . . 2_667 ?
K2 S8 O15 Na1 -124.64(13) 2_676 . . 2_667 ?
K2 S8 O15 Na1 130.09(13) 1_556 . . 2_667 ?
O16 S8 O15 K2 -116.20(7) . . . 2_676 ?
O14 S8 O15 K2 10.36(8) . . . 2_676 ?
C22 S8 O15 K2 125.91(7) . . . 2_676 ?
K2 S8 O15 K2 -105.28(5) 1_556 . . 2_676 ?
O16 S8 O15 K2 -10.92(7) . . . 1_556 ?
O14 S8 O15 K2 115.64(6) . . . 1_556 ?
C22 S8 O15 K2 -128.82(7) . . . 1_556 ?
K2 S8 O15 K2 105.28(5) 2_676 . . 1_556 ?
O15 S8 O16 K2 12.61(8) . . . 1_556 ?
O14 S8 O16 K2 -113.01(7) . . . 1_556 ?
C22 S8 O16 K2 130.91(7) . . . 1_556 ?
K2 S8 O16 K2 -51.80(7) 2_676 . . 1_556 ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.072

# start Validation Reply Form
_vrf_PLAT420_K                   
;
PROBLEM: D-H Without Acceptor O5W - H5B ... Please Check
RESPONSE: The hydrogen atoms attached to the oxygen atoms of 
water molecules were located from differential Fourier maps. 
;
# end Validation Reply Form

_shelxl_version_number           2014-3



