# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CrystE
_database_code_depnum_ccdc_archive 'CCDC 1441358'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H10 O16 S8 Na2 K4, C5 H5 N O, 7(H2 O)'
_chemical_formula_sum            'C29 H29 K4 N Na2 O24 S8'
_chemical_formula_weight         1234.39

#==============================================================================

# start Validation Reply Form
_vrf_PLAT420_CrystE              
;
PROBLEM: D-H Without Acceptor O4W - H4W1 .. Please Check
RESPONSE: The hydrogen atoms attached to the oxygen atoms of 
water molecules were located from differential Fourier maps.
;
_vrf_PLAT041_CrystE              
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: The solvent water molecule (O1W) was disordered over two positions
 in a 0.846(7):0.154(7) ratio. The hydrogen atoms attached to the O1W2 
could not be located in the present experiment.
;
_vrf_PLAT068_CrystE              
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: The solvent water molecule (O1W) was disordered over two positions
 in a 0.846(7):0.154(7) ratio. The hydrogen atoms attached to the O1W2 
could not be located in the present experiment.
;
# end Validation Reply Form

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.722(2)
_cell_length_b                   14.440(3)
_cell_length_c                   26.137(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.644(2)
_cell_angle_gamma                90
_cell_volume                     4415.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    10253
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.4

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            59784
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.161
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10140
_reflns_number_gt                9170
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_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)+(0.0324P)²+7.1773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10140
_refine_ls_number_parameters     671
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_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
O1 O 0.60118(16) 0.12661(13) 0.28998(7) 0.0171(4) Uani 1 1 d . . . . .
O2 O 0.88572(16) 0.11128(14) 0.28426(7) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.905(3) 0.166(2) 0.2825(13) 0.024 Uiso 1 1 d . U . . .
O3 O 0.91372(15) 0.28202(12) 0.27891(7) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.63571(16) 0.29951(13) 0.28417(7) 0.0149(4) Uani 1 1 d . . . . .
H4 H 0.615(3) 0.246(2) 0.2871(13) 0.022 Uiso 1 1 d . U . . .
S1 S 0.40043(5) 0.22677(4) 0.23872(2) 0.01464(13) Uani 1 1 d . . . . .
C1 C 0.5591(2) 0.08468(18) 0.24900(10) 0.0137(5) Uani 1 1 d . . . . .
S2 S 0.72586(5) -0.05160(4) 0.26473(2) 0.01356(13) Uani 1 1 d . . . . .
C2 C 0.4627(2) 0.12111(17) 0.21935(10) 0.0143(5) Uani 1 1 d . . . . .
S3 S 1.09753(5) 0.17732(4) 0.22742(2) 0.01365(13) Uani 1 1 d . . . . .
S4 S 0.78245(5) 0.45913(4) 0.25187(2) 0.01270(12) Uani 1 1 d . . . . .
C3 C 0.4176(2) 0.07779(18) 0.17531(10) 0.0151(5) Uani 1 1 d . . . . .
H3 H 0.3544 0.1046 0.1561 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4646(2) -0.00484(18) 0.15913(10) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.5574(2) -0.04356(18) 0.18707(10) 0.0144(5) Uani 1 1 d . . . . .
H5 H 0.5886 -0.1005 0.1762 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6052(2) 0.00033(18) 0.23093(9) 0.0133(5) Uani 1 1 d . . . . .
C7 C 0.9048(2) 0.06616(17) 0.24099(9) 0.0133(5) Uani 1 1 d . . . . .
C8 C 0.8364(2) -0.01127(18) 0.22623(10) 0.0133(5) Uani 1 1 d . . . . .
C9 C 0.8522(2) -0.05759(18) 0.18075(10) 0.0148(5) Uani 1 1 d . . . . .
H9 H 0.8064 -0.1100 0.1716 0.018 Uiso 1 1 calc R U . . .
C10 C 0.9345(2) -0.02794(18) 0.14834(10) 0.0147(5) Uani 1 1 d . . . . .
C11 C 1.0059(2) 0.04554(18) 0.16340(10) 0.0143(5) Uani 1 1 d . . . . .
H11 H 1.0642 0.0644 0.1420 0.017 Uiso 1 1 calc R U . . .
C12 C 0.9928(2) 0.09145(17) 0.20925(10) 0.0136(5) Uani 1 1 d . . . . .
C13 C 0.9433(2) 0.32106(18) 0.23690(9) 0.0133(5) Uani 1 1 d . . . . .
C14 C 1.0274(2) 0.28144(17) 0.20640(10) 0.0130(5) Uani 1 1 d . . . . .
C15 C 1.0583(2) 0.32184(18) 0.16110(10) 0.0139(5) Uani 1 1 d . . . . .
H15 H 1.1154 0.2939 0.1420 0.017 Uiso 1 1 calc R U . . .
C16 C 1.0056(2) 0.40349(18) 0.14365(9) 0.0136(5) Uani 1 1 d . . . . .
C17 C 0.9234(2) 0.44537(17) 0.17247(10) 0.0135(5) Uani 1 1 d . . . . .
H17 H 0.8890 0.5019 0.1611 0.016 Uiso 1 1 calc R U . . .
C18 C 0.8917(2) 0.40468(17) 0.21770(10) 0.0134(5) Uani 1 1 d . . . . .
C19 C 0.5974(2) 0.33791(17) 0.23961(9) 0.0131(5) Uani 1 1 d . . . . .
C20 C 0.6583(2) 0.41148(17) 0.21846(9) 0.0124(5) Uani 1 1 d . . . . .
C21 C 0.6229(2) 0.44853(18) 0.17087(10) 0.0143(5) Uani 1 1 d . . . . .
H21 H 0.6639 0.4985 0.1572 0.017 Uiso 1 1 calc R U . . .
C22 C 0.5276(2) 0.41251(18) 0.14333(10) 0.0145(5) Uani 1 1 d . . . . .
C23 C 0.4630(2) 0.34339(18) 0.16462(10) 0.0149(5) Uani 1 1 d . . . . .
H23 H 0.3964 0.3205 0.1463 0.018 Uiso 1 1 calc R U . . .
C24 C 0.4956(2) 0.30790(17) 0.21251(10) 0.0135(5) Uani 1 1 d . . . . .
S5 S 0.40691(6) -0.05627(5) 0.10233(2) 0.01611(13) Uani 1 1 d . . . . .
O5 O 0.43911(18) 0.00079(15) 0.05936(7) 0.0263(5) Uani 1 1 d . . . . .
O6 O 0.28252(16) -0.05689(13) 0.10539(7) 0.0179(4) Uani 1 1 d . . . . .
O7 O 0.45539(16) -0.14943(14) 0.10011(7) 0.0217(4) Uani 1 1 d . . . . .
S6 S 0.95129(5) -0.08450(4) 0.08936(2) 0.01513(13) Uani 1 1 d . . . . .
O8 O 0.99915(18) -0.01557(14) 0.05603(7) 0.0230(4) Uani 1 1 d . . . . .
O9 O 0.83832(16) -0.11564(14) 0.07044(7) 0.0212(4) Uani 1 1 d . . . . .
O10 O 1.02918(16) -0.16226(13) 0.10043(7) 0.0200(4) Uani 1 1 d . . . . .
S7 S 1.03570(5) 0.45153(4) 0.08392(2) 0.01280(13) Uani 1 1 d . . . . .
O11 O 1.08031(17) 0.37534(13) 0.05406(7) 0.0200(4) Uani 1 1 d . . . . .
O12 O 1.12102(15) 0.52515(13) 0.09150(7) 0.0167(4) Uani 1 1 d . . . . .
O13 O 0.92843(16) 0.48826(14) 0.06125(7) 0.0202(4) Uani 1 1 d . . . . .
S8 S 0.48483(5) 0.45419(5) 0.08154(2) 0.01466(13) Uani 1 1 d . . . . .
O14 O 0.58687(16) 0.49082(14) 0.05976(7) 0.0212(4) Uani 1 1 d . . . . .
O15 O 0.39858(16) 0.52592(13) 0.08784(7) 0.0180(4) Uani 1 1 d . . . . .
O16 O 0.43601(17) 0.37512(14) 0.05296(7) 0.0208(4) Uani 1 1 d . . . . .
K1 K 0.80030(5) -0.06687(4) -0.02977(2) 0.02100(13) Uani 1 1 d . . . . .
K2 K 0.98679(5) 0.31907(4) -0.04024(2) 0.02080(13) Uani 1 1 d . . . . .
K3 K 0.75014(5) 0.51741(4) -0.00362(2) 0.01542(12) Uani 1 1 d . . . . .
K4 K 0.48690(5) 0.32266(4) -0.04287(2) 0.02235(13) Uani 1 1 d . . . . .
Na1 Na 0.73918(9) 0.07649(7) 0.34887(4) 0.0168(2) Uani 1 1 d . . . . .
Na2 Na 0.80663(9) 0.33942(7) 0.34099(4) 0.0163(2) Uani 1 1 d . . . . .
O17 O 0.74784(18) 0.31774(14) -0.00707(7) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.73641(19) 0.26224(16) 0.03306(9) 0.0175(5) Uani 1 1 d . . . . .
C25 C 0.7571(2) 0.29570(19) 0.08103(10) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.7799 0.3584 0.0859 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7455(2) 0.2394(2) 0.12305(11) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.7605 0.2635 0.1566 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7120(3) 0.1478(2) 0.11643(12) 0.0265(6) Uani 1 1 d . . . . .
H27 H 0.7035 0.1085 0.1451 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6912(3) 0.1153(2) 0.06671(12) 0.0280(7) Uani 1 1 d . . . . .
H28 H 0.6677 0.0529 0.0611 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7045(3) 0.1728(2) 0.02548(11) 0.0237(6) Uani 1 1 d . . . . .
H29 H 0.6912 0.1497 -0.0084 0.028 Uiso 1 1 calc R U . . .
O1W O 1.1160(3) 0.3039(2) -0.14445(10) 0.0377(10) Uani 0.846(7) 1 d D . P A 1
H1W1 H 1.075(4) 0.256(2) -0.1444(17) 0.057 Uiso 0.846(7) 1 d D U P A 1
H1W2 H 1.121(4) 0.318(3) -0.1754(6) 0.057 Uiso 0.846(7) 1 d D U P A 1
O2W O 0.74406(18) -0.23544(15) -0.07123(9) 0.0263(5) Uani 1 1 d D . . . .
H2W1 H 0.6845(16) -0.264(2) -0.0636(14) 0.039 Uiso 1 1 d D U . . .
H2W2 H 0.7966(19) -0.2749(18) -0.0663(15) 0.039 Uiso 1 1 d D U . . .
O3W O 0.72288(17) 0.22006(13) 0.38976(7) 0.0194(4) Uani 1 1 d D . . . .
H3W1 H 0.6639(19) 0.253(2) 0.3871(11) 0.029 Uiso 1 1 d D U . . .
H3W2 H 0.736(3) 0.214(2) 0.4216(4) 0.029 Uiso 1 1 d D U . . .
O4W O 0.4213(3) 0.3320(2) -0.14054(11) 0.0571(8) Uani 1 1 d D . . . .
H4W1 H 0.364(3) 0.298(3) -0.1495(18) 0.086 Uiso 1 1 d D U . . .
H4W2 H 0.461(3) 0.334(4) -0.1665(12) 0.086 Uiso 1 1 d D U . . .
O5W O 0.41122(19) 0.15073(16) -0.00821(9) 0.0291(5) Uani 1 1 d D . . . .
H5W1 H 0.435(3) 0.129(2) -0.0354(7) 0.044 Uiso 1 1 d D U . . .
H5W2 H 0.435(3) 0.114(2) 0.0149(9) 0.044 Uiso 1 1 d D U . . .
O6W O 0.99298(19) 0.17922(15) 0.03656(9) 0.0275(5) Uani 1 1 d D . . . .
H6W1 H 0.991(3) 0.209(2) 0.0640(8) 0.041 Uiso 1 1 d D U . . .
H6W2 H 0.973(3) 0.1253(11) 0.0434(13) 0.041 Uiso 1 1 d D U . . .
O7W O 0.76240(19) 0.68840(15) 0.04886(8) 0.0253(4) Uani 1 1 d D . . . .
H7W1 H 0.784(3) 0.685(2) 0.0800(5) 0.038 Uiso 1 1 d D U . . .
H7W2 H 0.755(3) 0.7455(9) 0.0435(12) 0.038 Uiso 1 1 d D U . . .
O1W2 O 1.2076(13) 0.3410(11) -0.1506(5) 0.033(5) Uani 0.154(7) 1 d . . P A 2


_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
O1 C1 1.300(3) . ?
O1 Na1 2.279(2) . ?
O2 C7 1.336(3) . ?
O2 Na1 2.534(2) . ?
O2 H2 0.83(4) . ?
O3 C13 1.301(3) . ?
O3 Na2 2.270(2) . ?
O4 C19 1.341(3) . ?
O4 Na2 2.485(2) . ?
O4 H4 0.82(4) . ?
S1 C2 1.779(3) . ?
S1 C24 1.784(3) . ?
C1 C6 1.425(4) . ?
C1 C2 1.429(3) . ?
S2 C6 1.784(3) . ?
S2 C8 1.788(3) . ?
S2 Na1 2.8702(13) . ?
C2 C3 1.385(4) . ?
S3 C14 1.783(3) . ?
S3 C12 1.788(3) . ?
S4 C20 1.787(3) . ?
S4 C18 1.789(3) . ?
S4 Na2 2.9000(13) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 S5 1.756(3) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C7 C12 1.412(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.387(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 S6 1.767(3) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.427(3) . ?
C13 C18 1.427(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 S7 1.764(3) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C19 C20 1.412(3) . ?
C19 C24 1.416(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 S8 1.766(3) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
S5 O5 1.462(2) . ?
S5 O7 1.463(2) . ?
S5 O6 1.4654(19) . ?
S5 Na2 3.3465(13) 2_645 ?
S5 K1 3.4746(10) 3_655 ?
O5 K1 3.018(2) 3_655 ?
O6 Na2 2.342(2) 2_645 ?
O6 K1 2.793(2) 3_655 ?
O7 K4 3.013(2) 3_655 ?
S6 O9 1.455(2) . ?
S6 O8 1.458(2) . ?
S6 O10 1.464(2) . ?
S6 K2 3.7104(11) 3_755 ?
O8 K1 2.760(2) 3_755 ?
O8 K1 3.217(2) . ?
O9 K1 2.722(2) . ?
O10 Na2 2.382(2) 2_745 ?
O10 K2 2.757(2) 3_755 ?
S7 O13 1.4555(19) . ?
S7 O12 1.4643(19) . ?
S7 O11 1.4645(19) . ?
S7 K3 3.4026(9) 3_765 ?
S7 K2 3.5080(11) 3_765 ?
S7 K2 3.7791(10) . ?
O11 K2 2.756(2) . ?
O11 K3 2.902(2) 3_765 ?
O12 Na1 2.311(2) 2_755 ?
O12 K2 2.870(2) 3_765 ?
O12 K3 2.894(2) 3_765 ?
O13 K3 2.6399(19) . ?
O13 K2 3.016(2) 3_765 ?
S8 O14 1.4565(19) . ?
S8 O16 1.461(2) . ?
S8 O15 1.4640(19) . ?
S8 K3 3.3452(9) 3_665 ?
S8 K4 3.3997(11) 3_665 ?
S8 K4 3.7674(11) . ?
O14 K3 2.638(2) . ?
O14 K4 2.855(2) 3_665 ?
O15 Na1 2.493(2) 2_655 ?
O15 K3 2.791(2) 3_665 ?
O15 K4 2.857(2) 3_665 ?
O16 K4 2.719(2) . ?
O16 K3 2.911(2) 3_665 ?
K1 O2W 2.728(2) . ?
K1 O8 2.760(2) 3_755 ?
K1 O6 2.793(2) 3_655 ?
K1 O6W 2.931(2) 3_755 ?
K1 O5W 2.985(2) 3_655 ?
K1 O5 3.018(2) 3_655 ?
K1 S5 3.4746(10) 3_655 ?
K1 K2 4.7181(11) 3_755 ?
K2 O10 2.757(2) 3_755 ?
K2 O6W 2.845(2) . ?
K2 O12 2.870(2) 3_765 ?
K2 O7W 2.965(2) 3_765 ?
K2 O17 2.984(2) . ?
K2 O13 3.016(2) 3_765 ?
K2 O1W 3.207(3) . ?
K2 S7 3.5081(11) 3_765 ?
K2 S6 3.7104(11) 3_755 ?
K2 K3 3.9936(10) 3_765 ?
K3 O15 2.791(2) 3_665 ?
K3 O7W 2.824(2) . ?
K3 O17 2.885(2) . ?
K3 O12 2.894(2) 3_765 ?
K3 O11 2.902(2) 3_765 ?
K3 O16 2.911(2) 3_665 ?
K3 S8 3.3452(9) 3_665 ?
K3 S7 3.4026(9) 3_765 ?
K3 K4 3.8678(9) 3_665 ?
K3 K2 3.9936(10) 3_765 ?
K4 O4W 2.622(3) . ?
K4 O5W 2.806(2) . ?
K4 O14 2.855(2) 3_665 ?
K4 O15 2.857(2) 3_665 ?
K4 O7W 2.921(2) 3_665 ?
K4 O7 3.013(2) 3_655 ?
K4 O17 3.142(2) . ?
K4 S8 3.3996(11) 3_665 ?
K4 O3W 3.428(2) 4_565 ?
K4 K3 3.8678(9) 3_665 ?
K4 H4W1 3.08(4) . ?
K4 H5W1 2.87(4) . ?
Na1 O12 2.311(2) 2_745 ?
Na1 O3W 2.346(2) . ?
Na1 O15 2.493(2) 2_645 ?
Na1 Na2 3.8864(17) . ?
Na1 K3 4.0813(14) 4_566 ?
Na1 K2 4.2460(13) 4_566 ?
Na1 K4 4.4649(13) 4_566 ?
Na2 O6 2.342(2) 2_655 ?
Na2 O10 2.382(2) 2_755 ?
Na2 O3W 2.391(2) . ?
Na2 S5 3.3466(13) 2_655 ?
Na2 K2 4.3012(13) 4_566 ?
Na2 H3W1 2.46(3) . ?
O17 N1 1.333(3) . ?
N1 C25 1.351(3) . ?
N1 C29 1.355(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1W H1W1 0.840(10) . ?
O1W H1W2 0.840(10) . ?
O2W H2W1 0.844(10) . ?
O2W H2W2 0.842(10) . ?
O3W K4 3.428(2) 4_566 ?
O3W H3W1 0.841(10) . ?
O3W H3W2 0.843(10) . ?
O4W H4W1 0.858(10) . ?
O4W H4W2 0.850(10) . ?
O5W K1 2.985(2) 3_655 ?
O5W H5W1 0.840(10) . ?
O5W H5W2 0.839(10) . ?
O6W K1 2.931(2) 3_755 ?
O6W H6W1 0.838(10) . ?
O6W H6W2 0.836(10) . ?
O7W K4 2.921(2) 3_665 ?
O7W K2 2.965(2) 3_765 ?
O7W H7W1 0.840(10) . ?
O7W H7W2 0.840(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
C1 O1 Na1 128.64(16) . . ?
C7 O2 Na1 128.62(16) . . ?
C7 O2 H2 111(2) . . ?
Na1 O2 H2 115(2) . . ?
C13 O3 Na2 129.36(16) . . ?
C19 O4 Na2 129.50(16) . . ?
C19 O4 H4 113(2) . . ?
Na2 O4 H4 113(2) . . ?
C2 S1 C24 100.13(12) . . ?
O1 C1 C6 122.6(2) . . ?
O1 C1 C2 121.4(2) . . ?
C6 C1 C2 116.0(2) . . ?
C6 S2 C8 99.48(12) . . ?
C6 S2 Na1 96.39(9) . . ?
C8 S2 Na1 102.43(9) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 S1 118.8(2) . . ?
C1 C2 S1 119.08(19) . . ?
C14 S3 C12 101.98(12) . . ?
C20 S4 C18 99.99(12) . . ?
C20 S4 Na2 101.42(9) . . ?
C18 S4 Na2 95.89(9) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 S5 121.4(2) . . ?
C3 C4 S5 118.7(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 S2 118.7(2) . . ?
C1 C6 S2 120.03(19) . . ?
O2 C7 C12 122.6(2) . . ?
O2 C7 C8 119.6(2) . . ?
C12 C7 C8 117.8(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 S2 117.79(19) . . ?
C7 C8 S2 121.47(19) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 S6 120.6(2) . . ?
C11 C10 S6 120.1(2) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 S3 116.68(19) . . ?
C7 C12 S3 122.57(19) . . ?
O3 C13 C14 121.9(2) . . ?
O3 C13 C18 122.3(2) . . ?
C14 C13 C18 115.8(2) . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 S3 118.48(19) . . ?
C13 C14 S3 119.16(19) . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 S7 120.84(19) . . ?
C17 C16 S7 119.35(19) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 121.7(2) . . ?
C17 C18 S4 118.49(19) . . ?
C13 C18 S4 119.80(19) . . ?
O4 C19 C20 120.1(2) . . ?
O4 C19 C24 122.2(2) . . ?
C20 C19 C24 117.7(2) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 S4 118.40(19) . . ?
C19 C20 S4 120.98(19) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 S8 118.74(19) . . ?
C21 C22 S8 121.2(2) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 S1 116.56(19) . . ?
C19 C24 S1 122.43(19) . . ?
O5 S5 O7 111.58(13) . . ?
O5 S5 O6 110.59(12) . . ?
O7 S5 O6 112.76(11) . . ?
O5 S5 C4 107.87(12) . . ?
O7 S5 C4 107.03(12) . . ?
O6 S5 C4 106.70(12) . . ?
O5 S5 Na2 146.17(9) . 2_645 ?
O7 S5 Na2 84.67(9) . 2_645 ?
O6 S5 Na2 36.71(8) . 2_645 ?
C4 S5 Na2 94.29(9) . 2_645 ?
O5 S5 K1 59.85(9) . 3_655 ?
O7 S5 K1 135.13(8) . 3_655 ?
O6 S5 K1 50.90(8) . 3_655 ?
C4 S5 K1 117.59(9) . 3_655 ?
Na2 S5 K1 87.44(3) 2_645 3_655 ?
S5 O5 K1 95.39(10) . 3_655 ?
S5 O6 Na2 121.32(11) . 2_645 ?
S5 O6 K1 105.06(10) . 3_655 ?
Na2 O6 K1 133.19(8) 2_645 3_655 ?
S5 O7 K4 152.01(11) . 3_655 ?
O9 S6 O8 112.60(12) . . ?
O9 S6 O10 111.88(12) . . ?
O8 S6 O10 112.50(12) . . ?
O9 S6 C10 106.86(12) . . ?
O8 S6 C10 105.91(12) . . ?
O10 S6 C10 106.53(12) . . ?
O9 S6 K2 78.12(8) . 3_755 ?
O8 S6 K2 108.98(9) . 3_755 ?
O10 S6 K2 40.11(8) . 3_755 ?
C10 S6 K2 139.38(9) . 3_755 ?
S6 O8 K1 143.99(12) . 3_755 ?
S6 O8 K1 88.28(9) . . ?
K1 O8 K1 121.12(7) 3_755 . ?
S6 O9 K1 109.69(10) . . ?
S6 O10 Na2 125.96(11) . 2_745 ?
S6 O10 K2 119.88(10) . 3_755 ?
Na2 O10 K2 113.45(8) 2_745 3_755 ?
O13 S7 O12 110.83(12) . . ?
O13 S7 O11 112.66(12) . . ?
O12 S7 O11 110.71(11) . . ?
O13 S7 C16 106.70(12) . . ?
O12 S7 C16 109.80(11) . . ?
O11 S7 C16 105.92(12) . . ?
O13 S7 K3 110.67(8) . 3_765 ?
O12 S7 K3 57.56(8) . 3_765 ?
O11 S7 K3 57.85(8) . 3_765 ?
C16 S7 K3 142.60(9) . 3_765 ?
O13 S7 K2 58.56(8) . 3_765 ?
O12 S7 K2 52.78(8) . 3_765 ?
O11 S7 K2 123.91(8) . 3_765 ?
C16 S7 K2 130.10(9) . 3_765 ?
K3 S7 K2 73.618(19) 3_765 3_765 ?
O13 S7 K2 75.81(8) . . ?
O12 S7 K2 123.28(8) . . ?
O11 S7 K2 37.06(8) . . ?
C16 S7 K2 122.21(9) . . ?
K3 S7 K2 67.334(19) 3_765 . ?
K2 S7 K2 101.21(2) 3_765 . ?
S7 O11 K2 124.26(11) . . ?
S7 O11 K3 96.85(9) . 3_765 ?
K2 O11 K3 89.77(6) . 3_765 ?
S7 O12 Na1 140.65(11) . 2_755 ?
S7 O12 K2 103.24(9) . 3_765 ?
Na1 O12 K2 109.62(7) 2_755 3_765 ?
S7 O12 K3 97.16(9) . 3_765 ?
Na1 O12 K3 102.71(7) 2_755 3_765 ?
K2 O12 K3 91.86(5) 3_765 3_765 ?
S7 O13 K3 161.38(13) . . ?
S7 O13 K2 97.13(9) . 3_765 ?
K3 O13 K2 89.57(6) . 3_765 ?
O14 S8 O16 112.86(12) . . ?
O14 S8 O15 112.16(12) . . ?
O16 S8 O15 111.07(12) . . ?
O14 S8 C22 106.80(12) . . ?
O16 S8 C22 106.29(12) . . ?
O15 S8 C22 107.23(11) . . ?
O14 S8 K3 112.48(8) . 3_665 ?
O16 S8 K3 60.26(8) . 3_665 ?
O15 S8 K3 55.52(8) . 3_665 ?
C22 S8 K3 140.66(9) . 3_665 ?
O14 S8 K4 56.05(8) . 3_665 ?
O16 S8 K4 129.13(8) . 3_665 ?
O15 S8 K4 56.21(8) . 3_665 ?
C22 S8 K4 124.58(9) . 3_665 ?
K3 S8 K4 78.16(2) 3_665 3_665 ?
O14 S8 K4 78.18(9) . . ?
O16 S8 K4 35.75(8) . . ?
O15 S8 K4 119.74(8) . . ?
C22 S8 K4 126.91(9) . . ?
K3 S8 K4 65.573(19) 3_665 . ?
K4 S8 K4 102.42(2) 3_665 . ?
S8 O14 K3 160.93(13) . . ?
S8 O14 K4 98.91(10) . 3_665 ?
K3 O14 K4 89.45(6) . 3_665 ?
S8 O15 Na1 139.70(11) . 2_655 ?
S8 O15 K3 98.86(9) . 3_665 ?
Na1 O15 K3 100.98(7) 2_655 3_665 ?
S8 O15 K4 98.59(9) . 3_665 ?
Na1 O15 K4 112.94(7) 2_655 3_665 ?
K3 O15 K4 97.67(6) 3_665 3_665 ?
S8 O16 K4 125.95(11) . . ?
S8 O16 K3 93.91(9) . 3_665 ?
K4 O16 K3 86.71(6) . 3_665 ?
O9 K1 O2W 99.91(7) . . ?
O9 K1 O8 105.12(6) . 3_755 ?
O2W K1 O8 118.30(6) . 3_755 ?
O9 K1 O6 151.04(6) . 3_655 ?
O2W K1 O6 103.04(6) . 3_655 ?
O8 K1 O6 79.12(6) 3_755 3_655 ?
O9 K1 O6W 80.19(6) . 3_755 ?
O2W K1 O6W 70.24(7) . 3_755 ?
O8 K1 O6W 60.21(6) 3_755 3_755 ?
O6 K1 O6W 124.26(6) 3_655 3_755 ?
O9 K1 O5W 70.35(6) . 3_655 ?
O2W K1 O5W 65.50(6) . 3_655 ?
O8 K1 O5W 174.90(6) 3_755 3_655 ?
O6 K1 O5W 103.66(6) 3_655 3_655 ?
O6W K1 O5W 120.20(6) 3_755 3_655 ?
O9 K1 O5 114.91(6) . 3_655 ?
O2W K1 O5 89.03(6) . 3_655 ?
O8 K1 O5 126.35(6) 3_755 3_655 ?
O6 K1 O5 48.74(5) 3_655 3_655 ?
O6W K1 O5 156.70(6) 3_755 3_655 ?
O5W K1 O5 55.60(6) 3_655 3_655 ?
O9 K1 O8 47.27(5) . . ?
O2W K1 O8 128.94(6) . . ?
O8 K1 O8 58.88(7) 3_755 . ?
O6 K1 O8 123.36(6) 3_655 . ?
O6W K1 O8 66.70(6) 3_755 . ?
O5W K1 O8 116.23(6) 3_655 . ?
O5 K1 O8 136.60(6) 3_655 . ?
O9 K1 S5 136.37(5) . 3_655 ?
O2W K1 S5 95.56(5) . 3_655 ?
O8 K1 S5 102.73(5) 3_755 3_655 ?
O6 K1 S5 24.03(4) 3_655 3_655 ?
O6W K1 S5 143.34(5) 3_755 3_655 ?
O5W K1 S5 79.78(5) 3_655 3_655 ?
O5 K1 S5 24.76(4) 3_655 3_655 ?
O8 K1 S5 135.49(4) . 3_655 ?
O9 K1 K2 51.45(4) . 3_755 ?
O2W K1 K2 64.78(5) . 3_755 ?
O8 K1 K2 89.51(5) 3_755 3_755 ?
O6 K1 K2 156.93(4) 3_655 3_755 ?
O6W K1 K2 34.63(4) 3_755 3_755 ?
O5W K1 K2 89.31(5) 3_655 3_755 ?
O5 K1 K2 143.50(4) 3_655 3_755 ?
O8 K1 K2 64.24(4) . 3_755 ?
S5 K1 K2 160.21(2) 3_655 3_755 ?
O11 K2 O10 139.58(6) . 3_755 ?
O11 K2 O6W 65.63(6) . . ?
O10 K2 O6W 79.48(6) 3_755 . ?
O11 K2 O12 108.95(6) . 3_765 ?
O10 K2 O12 111.44(6) 3_755 3_765 ?
O6W K2 O12 151.22(6) . 3_765 ?
O11 K2 O7W 74.85(6) . 3_765 ?
O10 K2 O7W 87.62(6) 3_755 3_765 ?
O6W K2 O7W 92.68(6) . 3_765 ?
O12 K2 O7W 113.73(6) 3_765 3_765 ?
O11 K2 O17 93.98(6) . . ?
O10 K2 O17 97.45(6) 3_755 . ?
O6W K2 O17 76.86(6) . . ?
O12 K2 O17 75.36(5) 3_765 . ?
O7W K2 O17 167.26(6) 3_765 . ?
O11 K2 O13 76.93(6) . 3_765 ?
O10 K2 O13 131.68(6) 3_755 3_765 ?
O6W K2 O13 142.11(6) . 3_765 ?
O12 K2 O13 48.13(5) 3_765 3_765 ?
O7W K2 O13 71.34(6) 3_765 3_765 ?
O17 K2 O13 112.64(6) . 3_765 ?
O11 K2 O1W 126.68(7) . . ?
O10 K2 O1W 58.52(7) 3_755 . ?
O6W K2 O1W 123.96(7) . . ?
O12 K2 O1W 82.80(7) 3_765 . ?
O7W K2 O1W 53.77(7) 3_765 . ?
O17 K2 O1W 138.49(7) . . ?
O13 K2 O1W 74.31(6) 3_765 . ?
O11 K2 S7 91.72(4) . 3_765 ?
O10 K2 S7 126.08(5) 3_755 3_765 ?
O6W K2 S7 153.87(5) . 3_765 ?
O12 K2 S7 23.97(4) 3_765 3_765 ?
O7W K2 S7 93.67(4) 3_765 3_765 ?
O17 K2 S7 92.76(4) . 3_765 ?
O13 K2 S7 24.31(4) 3_765 3_765 ?
O1W K2 S7 79.51(6) . 3_765 ?
O11 K2 S6 120.21(5) . 3_755 ?
O10 K2 S6 20.01(4) 3_755 3_755 ?
O6W K2 S6 66.38(5) . 3_755 ?
O12 K2 S6 130.09(4) 3_765 3_755 ?
O7W K2 S6 73.96(4) 3_765 3_755 ?
O17 K2 S6 107.61(4) . 3_755 ?
O13 K2 S6 134.84(4) 3_765 3_755 ?
O1W K2 S6 62.00(5) . 3_755 ?
S7 K2 S6 139.62(2) 3_765 3_755 ?
O11 K2 S7 18.68(4) . . ?
O10 K2 S7 155.07(5) 3_755 . ?
O6W K2 S7 75.98(5) . . ?
O12 K2 S7 92.43(4) 3_765 . ?
O7W K2 S7 89.23(4) 3_765 . ?
O17 K2 S7 81.24(4) . . ?
O13 K2 S7 69.86(4) 3_765 . ?
O1W K2 S7 135.22(5) . . ?
S7 K2 S7 78.79(2) 3_765 . ?
S6 K2 S7 137.46(2) 3_755 . ?
O11 K2 K3 46.60(4) . 3_765 ?
O10 K2 K3 132.27(5) 3_755 3_765 ?
O6W K2 K3 103.44(5) . 3_765 ?
O12 K2 K3 88.83(4) 3_765 3_765 ?
O7W K2 K3 44.93(4) 3_765 3_765 ?
O17 K2 K3 129.96(4) . 3_765 ?
O13 K2 K3 41.38(4) 3_765 3_765 ?
O1W K2 K3 83.48(5) . 3_765 ?
S7 K2 K3 64.900(18) 3_765 3_765 ?
S6 K2 K3 118.33(2) 3_755 3_765 ?
S7 K2 K3 51.832(15) . 3_765 ?
O14 K3 O13 98.62(6) . . ?
O14 K3 O15 91.20(6) . 3_665 ?
O13 K3 O15 154.18(6) . 3_665 ?
O14 K3 O7W 80.72(7) . . ?
O13 K3 O7W 79.27(6) . . ?
O15 K3 O7W 126.09(6) 3_665 . ?
O14 K3 O17 82.44(6) . . ?
O13 K3 O17 82.31(6) . . ?
O15 K3 O17 75.35(6) 3_665 . ?
O7W K3 O17 152.78(6) . . ?
O14 K3 O12 154.63(6) . 3_765 ?
O13 K3 O12 92.53(6) . 3_765 ?
O15 K3 O12 69.98(5) 3_665 3_765 ?
O7W K3 O12 123.93(6) . 3_765 ?
O17 K3 O12 76.54(6) . 3_765 ?
O14 K3 O11 155.28(6) . 3_765 ?
O13 K3 O11 80.78(6) . 3_765 ?
O15 K3 O11 99.95(6) 3_665 3_765 ?
O7W K3 O11 74.86(6) . 3_765 ?
O17 K3 O11 121.64(6) . 3_765 ?
O12 K3 O11 49.13(5) 3_765 3_765 ?
O14 K3 O16 78.61(6) . 3_665 ?
O13 K3 O16 155.51(6) . 3_665 ?
O15 K3 O16 49.99(5) 3_665 3_665 ?
O7W K3 O16 76.27(6) . 3_665 ?
O17 K3 O16 120.91(6) . 3_665 ?
O12 K3 O16 100.13(6) 3_765 3_665 ?
O11 K3 O16 91.72(6) 3_765 3_665 ?
O14 K3 S8 78.34(5) . 3_665 ?
O13 K3 S8 176.55(5) . 3_665 ?
O15 K3 S8 25.62(4) 3_665 3_665 ?
O7W K3 S8 101.71(5) . 3_665 ?
O17 K3 S8 95.61(4) . 3_665 ?
O12 K3 S8 89.64(4) 3_765 3_665 ?
O11 K3 S8 102.66(4) 3_765 3_665 ?
O16 K3 S8 25.84(4) 3_665 3_665 ?
O14 K3 S7 178.79(5) . 3_765 ?
O13 K3 S7 80.34(5) . 3_765 ?
O15 K3 S7 89.51(4) 3_665 3_765 ?
O7W K3 S7 99.65(5) . 3_765 ?
O17 K3 S7 96.79(4) . 3_765 ?
O12 K3 S7 25.28(4) 3_765 3_765 ?
O11 K3 S7 25.30(4) 3_765 3_765 ?
O16 K3 S7 102.60(4) 3_665 3_765 ?
S8 K3 S7 102.68(2) 3_665 3_765 ?
O14 K3 K4 47.56(5) . 3_665 ?
O13 K3 K4 116.66(5) . 3_665 ?
O15 K3 K4 87.50(4) 3_665 3_665 ?
O7W K3 K4 48.75(5) . 3_665 ?
O17 K3 K4 126.95(5) . 3_665 ?
O12 K3 K4 142.91(4) 3_765 3_665 ?
O11 K3 K4 110.52(4) 3_765 3_665 ?
O16 K3 K4 44.58(4) 3_665 3_665 ?
S8 K3 K4 62.48(2) 3_665 3_665 ?
S7 K3 K4 133.47(2) 3_765 3_665 ?
O14 K3 K2 118.93(5) . 3_765 ?
O13 K3 K2 49.05(5) . 3_765 ?
O15 K3 K2 142.30(4) 3_665 3_765 ?
O7W K3 K2 47.86(5) . 3_765 ?
O17 K3 K2 127.26(5) . 3_765 ?
O12 K3 K2 85.47(4) 3_765 3_765 ?
O11 K3 K2 43.63(4) 3_765 3_765 ?
O16 K3 K2 110.81(4) 3_665 3_765 ?
S8 K3 K2 133.88(2) 3_665 3_765 ?
S7 K3 K2 60.833(19) 3_765 3_765 ?
K4 K3 K2 96.54(2) 3_665 3_765 ?
O4W K4 O16 144.55(9) . . ?
O4W K4 O5W 106.30(9) . . ?
O16 K4 O5W 81.76(6) . . ?
O4W K4 O14 74.58(8) . 3_665 ?
O16 K4 O14 78.31(6) . 3_665 ?
O5W K4 O14 141.80(6) . 3_665 ?
O4W K4 O15 71.14(8) . 3_665 ?
O16 K4 O15 107.58(6) . 3_665 ?
O5W K4 O15 167.50(6) . 3_665 ?
O14 K4 O15 50.21(5) 3_665 3_665 ?
O4W K4 O7W 73.76(9) . 3_665 ?
O16 K4 O7W 77.72(6) . 3_665 ?
O5W K4 O7W 68.48(6) . 3_665 ?
O14 K4 O7W 75.59(6) 3_665 3_665 ?
O15 K4 O7W 120.96(6) 3_665 3_665 ?
O4W K4 O7 67.69(9) . 3_655 ?
O16 K4 O7 139.27(6) . 3_655 ?
O5W K4 O7 60.75(6) . 3_655 ?
O14 K4 O7 141.43(6) 3_665 3_655 ?
O15 K4 O7 107.75(6) 3_665 3_655 ?
O7W K4 O7 100.57(6) 3_665 3_655 ?
O4W K4 O17 120.70(9) . . ?
O16 K4 O17 89.91(6) . . ?
O5W K4 O17 101.86(6) . . ?
O14 K4 O17 110.30(6) 3_665 . ?
O15 K4 O17 70.48(5) 3_665 . ?
O7W K4 O17 165.10(6) 3_665 . ?
O7 K4 O17 83.34(5) 3_655 . ?
O4W K4 S8 71.95(7) . 3_665 ?
O16 K4 S8 92.35(5) . 3_665 ?
O5W K4 S8 166.76(5) . 3_665 ?
O14 K4 S8 25.04(4) 3_665 3_665 ?
O15 K4 S8 25.20(4) 3_665 3_665 ?
O7W K4 S8 98.74(5) 3_665 3_665 ?
O7 K4 S8 127.59(5) 3_655 3_665 ?
O17 K4 S8 89.92(4) . 3_665 ?
O4W K4 O3W 72.86(9) . 4_565 ?
O16 K4 O3W 139.00(6) . 4_565 ?
O5W K4 O3W 106.78(6) . 4_565 ?
O14 K4 O3W 109.68(5) 3_665 4_565 ?
O15 K4 O3W 60.72(5) 3_665 4_565 ?
O7W K4 O3W 143.12(6) 3_665 4_565 ?
O7 K4 O3W 51.81(5) 3_655 4_565 ?
O17 K4 O3W 49.23(5) . 4_565 ?
S8 K4 O3W 85.46(4) 3_665 4_565 ?
O4W K4 S8 142.84(8) . . ?
O16 K4 S8 18.30(4) . . ?
O5W K4 S8 98.50(5) . . ?
O14 K4 S8 68.85(4) 3_665 . ?
O15 K4 S8 89.90(4) 3_665 . ?
O7W K4 S8 90.72(5) 3_665 . ?
O7 K4 S8 149.42(4) 3_655 . ?
O17 K4 S8 79.27(4) . . ?
S8 K4 S8 77.58(2) 3_665 . ?
O3W K4 S8 125.72(4) 4_565 . ?
O4W K4 K3 95.93(8) . 3_665 ?
O16 K4 K3 48.72(4) . 3_665 ?
O5W K4 K3 100.29(5) . 3_665 ?
O14 K4 K3 42.99(4) 3_665 3_665 ?
O15 K4 K3 92.18(4) 3_665 3_665 ?
O7W K4 K3 46.62(4) 3_665 3_665 ?
O7 K4 K3 147.14(4) 3_655 3_665 ?
O17 K4 K3 128.69(4) . 3_665 ?
S8 K4 K3 67.23(2) 3_665 3_665 ?
O3W K4 K3 152.63(4) 4_565 3_665 ?
S8 K4 K3 51.949(16) . 3_665 ?
O4W K4 H4W1 14.7(6) . . ?
O16 K4 H4W1 138.5(8) . . ?
O5W K4 H4W1 92.8(7) . . ?
O14 K4 H4W1 81.4(10) 3_665 . ?
O15 K4 H4W1 85.6(6) 3_665 . ?
O7W K4 H4W1 62.3(7) 3_665 . ?
O7 K4 H4W1 63.9(10) 3_655 . ?
O17 K4 H4W1 131.2(8) . . ?
S8 K4 H4W1 83.7(8) 3_665 . ?
O3W K4 H4W1 82.0(8) 4_565 . ?
S8 K4 H4W1 144.3(10) . . ?
K3 K4 H4W1 92.8(10) 3_665 . ?
O4W K4 H5W1 93.8(5) . . ?
O16 K4 H5W1 98.6(3) . . ?
O5W K4 H5W1 17.0(2) . . ?
O14 K4 H5W1 150.1(7) 3_665 . ?
O15 K4 H5W1 151.7(3) 3_665 . ?
O7W K4 H5W1 74.7(7) 3_665 . ?
O7 K4 H5W1 44.0(3) 3_655 . ?
O17 K4 H5W1 99.4(7) . . ?
S8 K4 H5W1 165.6(5) 3_665 . ?
O3W K4 H5W1 92.3(5) 4_565 . ?
S8 K4 H5W1 114.8(3) . . ?
K3 K4 H5W1 113.6(5) 3_665 . ?
H4W1 K4 H5W1 81.9(10) . . ?
O1 Na1 O12 179.80(9) . 2_745 ?
O1 Na1 O3W 87.26(8) . . ?
O12 Na1 O3W 92.93(8) 2_745 . ?
O1 Na1 O15 94.55(8) . 2_645 ?
O12 Na1 O15 85.41(7) 2_745 2_645 ?
O3W Na1 O15 83.20(7) . 2_645 ?
O1 Na1 O2 88.23(7) . . ?
O12 Na1 O2 91.79(7) 2_745 . ?
O3W Na1 O2 101.93(8) . . ?
O15 Na1 O2 174.30(8) 2_645 . ?
O1 Na1 S2 71.66(6) . . ?
O12 Na1 S2 108.16(6) 2_745 . ?
O3W Na1 S2 156.43(7) . . ?
O15 Na1 S2 108.28(6) 2_645 . ?
O2 Na1 S2 67.87(5) . . ?
O1 Na1 Na2 78.00(6) . . ?
O12 Na1 Na2 102.19(6) 2_745 . ?
O3W Na1 Na2 35.26(5) . . ?
O15 Na1 Na2 117.63(6) 2_645 . ?
O2 Na1 Na2 67.81(5) . . ?
S2 Na1 Na2 126.18(4) . . ?
O1 Na1 K3 136.22(6) . 4_566 ?
O12 Na1 K3 43.77(5) 2_745 4_566 ?
O3W Na1 K3 82.06(6) . 4_566 ?
O15 Na1 K3 42.17(5) 2_645 4_566 ?
O2 Na1 K3 135.50(6) . 4_566 ?
S2 Na1 K3 120.44(4) . 4_566 ?
Na2 Na1 K3 112.35(3) . 4_566 ?
O1 Na1 K2 140.65(6) . 4_566 ?
O12 Na1 K2 39.54(5) 2_745 4_566 ?
O3W Na1 K2 56.43(5) . 4_566 ?
O15 Na1 K2 95.43(5) 2_645 4_566 ?
O2 Na1 K2 85.50(5) . 4_566 ?
S2 Na1 K2 138.89(4) . 4_566 ?
Na2 Na1 K2 63.68(2) . 4_566 ?
K3 Na1 K2 59.61(2) 4_566 4_566 ?
O1 Na1 K4 81.61(6) . 4_566 ?
O12 Na1 K4 98.46(6) 2_745 4_566 ?
O3W Na1 K4 49.20(5) . 4_566 ?
O15 Na1 K4 36.11(5) 2_645 4_566 ?
O2 Na1 K4 149.52(6) . 4_566 ?
S2 Na1 K4 133.61(4) . 4_566 ?
Na2 Na1 K4 81.96(3) . 4_566 ?
K3 Na1 K4 59.48(2) 4_566 4_566 ?
K2 Na1 K4 84.44(3) 4_566 4_566 ?
O3 Na2 O6 161.65(8) . 2_655 ?
O3 Na2 O10 89.70(8) . 2_755 ?
O6 Na2 O10 89.71(7) 2_655 2_755 ?
O3 Na2 O3W 112.47(8) . . ?
O6 Na2 O3W 85.87(8) 2_655 . ?
O10 Na2 O3W 89.56(7) 2_755 . ?
O3 Na2 O4 87.11(7) . . ?
O6 Na2 O4 97.62(7) 2_655 . ?
O10 Na2 O4 165.85(8) 2_755 . ?
O3W Na2 O4 78.97(7) . . ?
O3 Na2 S4 70.96(6) . . ?
O6 Na2 S4 94.31(6) 2_655 . ?
O10 Na2 S4 123.78(6) 2_755 . ?
O3W Na2 S4 146.65(7) . . ?
O4 Na2 S4 67.93(5) . . ?
O3 Na2 S5 160.69(6) . 2_655 ?
O6 Na2 S5 21.97(5) 2_655 2_655 ?
O10 Na2 S5 108.46(6) 2_755 2_655 ?
O3W Na2 S5 75.20(6) . 2_655 ?
O4 Na2 S5 76.80(5) . 2_655 ?
S4 Na2 S5 92.84(3) . 2_655 ?
O3 Na2 Na1 78.74(6) . . ?
O6 Na2 Na1 119.53(6) 2_655 . ?
O10 Na2 Na1 96.59(6) 2_755 . ?
O3W Na2 Na1 34.49(5) . . ?
O4 Na2 Na1 69.27(5) . . ?
S4 Na2 Na1 127.96(4) . . ?
S5 Na2 Na1 104.82(3) 2_655 . ?
O3 Na2 K2 93.04(6) . 4_566 ?
O6 Na2 K2 97.22(6) 2_655 4_566 ?
O10 Na2 K2 36.02(5) 2_755 4_566 ?
O3W Na2 K2 55.33(5) . 4_566 ?
O4 Na2 K2 130.41(6) . 4_566 ?
S4 Na2 K2 156.24(4) . 4_566 ?
S5 Na2 K2 105.47(3) 2_655 4_566 ?
Na1 Na2 K2 62.23(2) . 4_566 ?
O3 Na2 H3W1 126.1(6) . . ?
O6 Na2 H3W1 71.7(6) 2_655 . ?
O10 Na2 H3W1 103.1(5) 2_755 . ?
O3W Na2 H3W1 19.9(3) . . ?
O4 Na2 H3W1 68.2(6) . . ?
S4 Na2 H3W1 131.3(4) . . ?
S5 Na2 H3W1 57.3(5) 2_655 . ?
Na1 Na2 H3W1 48.2(6) . . ?
K2 Na2 H3W1 72.3(4) 4_566 . ?
N1 O17 K3 125.26(15) . . ?
N1 O17 K2 112.06(15) . . ?
K3 O17 K2 89.75(6) . . ?
N1 O17 K4 95.92(14) . . ?
K3 O17 K4 89.64(6) . . ?
K2 O17 K4 145.81(7) . . ?
O17 N1 C25 119.6(2) . . ?
O17 N1 C29 119.9(2) . . ?
C25 N1 C29 120.5(2) . . ?
N1 C25 C26 120.5(3) . . ?
N1 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 118.1(3) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N1 C29 C28 120.3(3) . . ?
N1 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
K2 O1W H1W1 76(3) . . ?
K2 O1W H1W2 150(4) . . ?
H1W1 O1W H1W2 106(2) . . ?
K1 O2W H2W1 121(2) . . ?
K1 O2W H2W2 113(2) . . ?
H2W1 O2W H2W2 104(2) . . ?
Na1 O3W Na2 110.25(8) . . ?
Na1 O3W K4 99.60(7) . 4_566 ?
Na2 O3W K4 140.85(8) . 4_566 ?
Na1 O3W H3W1 124(2) . . ?
Na2 O3W H3W1 85(2) . . ?
K4 O3W H3W1 57(2) 4_566 . ?
Na1 O3W H3W2 110(2) . . ?
Na2 O3W H3W2 124(2) . . ?
K4 O3W H3W2 65(2) 4_566 . ?
H3W1 O3W H3W2 104(2) . . ?
K4 O4W H4W1 114(3) . . ?
K4 O4W H4W2 129(3) . . ?
H4W1 O4W H4W2 106(2) . . ?
K4 O5W K1 138.81(8) . 3_655 ?
K4 O5W H5W1 86(3) . . ?
K1 O5W H5W1 117(3) 3_655 . ?
K4 O5W H5W2 134(3) . . ?
K1 O5W H5W2 76(3) 3_655 . ?
H5W1 O5W H5W2 105(2) . . ?
K2 O6W K1 109.53(7) . 3_755 ?
K2 O6W H6W1 104(2) . . ?
K1 O6W H6W1 114(3) 3_755 . ?
K2 O6W H6W2 145(2) . . ?
K1 O6W H6W2 75(3) 3_755 . ?
H6W1 O6W H6W2 106(2) . . ?
K3 O7W K4 84.63(6) . 3_665 ?
K3 O7W K2 87.21(6) . 3_765 ?
K4 O7W K2 170.93(8) 3_665 3_765 ?
K3 O7W H7W1 115(2) . . ?
K4 O7W H7W1 107(3) 3_665 . ?
K2 O7W H7W1 80(3) 3_765 . ?
K3 O7W H7W2 141(2) . . ?
K4 O7W H7W2 87(3) 3_665 . ?
K2 O7W H7W2 97(3) 3_765 . ?
H7W1 O7W H7W2 104(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O1 C1 C6 -7.6(3) . . . . ?
Na1 O1 C1 C2 172.26(17) . . . . ?
O1 C1 C2 C3 179.3(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
O1 C1 C2 S1 0.7(3) . . . . ?
C6 C1 C2 S1 -179.40(18) . . . . ?
C24 S1 C2 C3 -97.2(2) . . . . ?
C24 S1 C2 C1 81.5(2) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
S1 C2 C3 C4 179.88(19) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 S5 -178.6(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
S5 C4 C5 C6 177.25(19) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C6 S2 -178.97(19) . . . . ?
O1 C1 C6 C5 179.3(2) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
O1 C1 C6 S2 -0.3(3) . . . . ?
C2 C1 C6 S2 179.84(18) . . . . ?
C8 S2 C6 C5 81.6(2) . . . . ?
Na1 S2 C6 C5 -174.57(19) . . . . ?
C8 S2 C6 C1 -98.7(2) . . . . ?
Na1 S2 C6 C1 5.1(2) . . . . ?
Na1 O2 C7 C12 -177.69(17) . . . . ?
Na1 O2 C7 C8 1.1(3) . . . . ?
O2 C7 C8 C9 178.1(2) . . . . ?
C12 C7 C8 C9 -3.1(4) . . . . ?
O2 C7 C8 S2 -0.9(3) . . . . ?
C12 C7 C8 S2 177.88(18) . . . . ?
C6 S2 C8 C9 -79.8(2) . . . . ?
Na1 S2 C8 C9 -178.61(18) . . . . ?
C6 S2 C8 C7 99.2(2) . . . . ?
Na1 S2 C8 C7 0.4(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
S2 C8 C9 C10 178.08(19) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C8 C9 C10 S6 -177.81(19) . . . . ?
C9 C10 C11 C12 -2.5(4) . . . . ?
S6 C10 C11 C12 179.11(19) . . . . ?
C10 C11 C12 C7 -1.7(4) . . . . ?
C10 C11 C12 S3 174.29(19) . . . . ?
O2 C7 C12 C11 -176.8(2) . . . . ?
C8 C7 C12 C11 4.4(4) . . . . ?
O2 C7 C12 S3 7.5(3) . . . . ?
C8 C7 C12 S3 -171.30(18) . . . . ?
C14 S3 C12 C11 97.7(2) . . . . ?
C14 S3 C12 C7 -86.4(2) . . . . ?
Na2 O3 C13 C14 168.76(17) . . . . ?
Na2 O3 C13 C18 -12.9(3) . . . . ?
O3 C13 C14 C15 179.0(2) . . . . ?
C18 C13 C14 C15 0.6(4) . . . . ?
O3 C13 C14 S3 -2.0(3) . . . . ?
C18 C13 C14 S3 179.56(18) . . . . ?
C12 S3 C14 C15 -101.9(2) . . . . ?
C12 S3 C14 C13 79.0(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
S3 C14 C15 C16 -179.73(19) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C14 C15 C16 S7 -175.28(19) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
S7 C16 C17 C18 174.87(19) . . . . ?
C16 C17 C18 C13 1.7(4) . . . . ?
C16 C17 C18 S4 -177.83(19) . . . . ?
O3 C13 C18 C17 -179.5(2) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
O3 C13 C18 S4 0.0(3) . . . . ?
C14 C13 C18 S4 178.46(18) . . . . ?
C20 S4 C18 C17 84.6(2) . . . . ?
Na2 S4 C18 C17 -172.70(19) . . . . ?
C20 S4 C18 C13 -94.9(2) . . . . ?
Na2 S4 C18 C13 7.8(2) . . . . ?
Na2 O4 C19 C20 1.0(3) . . . . ?
Na2 O4 C19 C24 -178.32(17) . . . . ?
O4 C19 C20 C21 176.4(2) . . . . ?
C24 C19 C20 C21 -4.2(4) . . . . ?
O4 C19 C20 S4 -3.4(3) . . . . ?
C24 C19 C20 S4 175.91(18) . . . . ?
C18 S4 C20 C21 -78.2(2) . . . . ?
Na2 S4 C20 C21 -176.32(18) . . . . ?
C18 S4 C20 C19 101.7(2) . . . . ?
Na2 S4 C20 C19 3.5(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
S4 C20 C21 C22 179.10(19) . . . . ?
C20 C21 C22 C23 4.1(4) . . . . ?
C20 C21 C22 S8 -176.84(19) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
S8 C22 C23 C24 178.6(2) . . . . ?
C22 C23 C24 C19 -2.9(4) . . . . ?
C22 C23 C24 S1 174.7(2) . . . . ?
O4 C19 C24 C23 -174.6(2) . . . . ?
C20 C19 C24 C23 6.1(4) . . . . ?
O4 C19 C24 S1 7.9(3) . . . . ?
C20 C19 C24 S1 -171.43(18) . . . . ?
C2 S1 C24 C23 95.0(2) . . . . ?
C2 S1 C24 C19 -87.4(2) . . . . ?
C5 C4 S5 O5 -107.1(2) . . . . ?
C3 C4 S5 O5 71.1(2) . . . . ?
C5 C4 S5 O7 13.1(2) . . . . ?
C3 C4 S5 O7 -168.7(2) . . . . ?
C5 C4 S5 O6 134.0(2) . . . . ?
C3 C4 S5 O6 -47.8(2) . . . . ?
C5 C4 S5 Na2 98.8(2) . . . 2_645 ?
C3 C4 S5 Na2 -83.0(2) . . . 2_645 ?
C5 C4 S5 K1 -171.86(18) . . . 3_655 ?
C3 C4 S5 K1 6.3(2) . . . 3_655 ?
O7 S5 O5 K1 130.66(10) . . . 3_655 ?
O6 S5 O5 K1 4.29(12) . . . 3_655 ?
C4 S5 O5 K1 -112.05(11) . . . 3_655 ?
Na2 S5 O5 K1 16.41(19) 2_645 . . 3_655 ?
O5 S5 O6 Na2 168.72(12) . . . 2_645 ?
O7 S5 O6 Na2 43.00(16) . . . 2_645 ?
C4 S5 O6 Na2 -74.22(15) . . . 2_645 ?
K1 S5 O6 Na2 173.50(16) 3_655 . . 2_645 ?
O5 S5 O6 K1 -4.78(13) . . . 3_655 ?
O7 S5 O6 K1 -130.49(10) . . . 3_655 ?
C4 S5 O6 K1 112.28(11) . . . 3_655 ?
Na2 S5 O6 K1 -173.50(16) 2_645 . . 3_655 ?
O5 S5 O7 K4 -43.7(3) . . . 3_655 ?
O6 S5 O7 K4 81.5(3) . . . 3_655 ?
C4 S5 O7 K4 -161.5(2) . . . 3_655 ?
Na2 S5 O7 K4 105.6(2) 2_645 . . 3_655 ?
K1 S5 O7 K4 24.7(3) 3_655 . . 3_655 ?
C9 C10 S6 O9 33.4(2) . . . . ?
C11 C10 S6 O9 -148.2(2) . . . . ?
C9 C10 S6 O8 153.7(2) . . . . ?
C11 C10 S6 O8 -27.9(2) . . . . ?
C9 C10 S6 O10 -86.3(2) . . . . ?
C11 C10 S6 O10 92.1(2) . . . . ?
C9 C10 S6 K2 -57.9(3) . . . 3_755 ?
C11 C10 S6 K2 120.52(19) . . . 3_755 ?
O9 S6 O8 K1 -159.69(17) . . . 3_755 ?
O10 S6 O8 K1 -32.1(2) . . . 3_755 ?
C10 S6 O8 K1 83.9(2) . . . 3_755 ?
K2 S6 O8 K1 -75.00(19) 3_755 . . 3_755 ?
O9 S6 O8 K1 -12.73(11) . . . . ?
O10 S6 O8 K1 114.82(10) . . . . ?
C10 S6 O8 K1 -129.18(9) . . . . ?
K2 S6 O8 K1 71.96(6) 3_755 . . . ?
O8 S6 O9 K1 16.04(14) . . . . ?
O10 S6 O9 K1 -111.83(11) . . . . ?
C10 S6 O9 K1 131.93(11) . . . . ?
K2 S6 O9 K1 -89.77(8) 3_755 . . . ?
O9 S6 O10 Na2 -155.49(13) . . . 2_745 ?
O8 S6 O10 Na2 76.58(16) . . . 2_745 ?
C10 S6 O10 Na2 -39.05(17) . . . 2_745 ?
K2 S6 O10 Na2 169.7(2) 3_755 . . 2_745 ?
O9 S6 O10 K2 34.79(15) . . . 3_755 ?
O8 S6 O10 K2 -93.13(14) . . . 3_755 ?
C10 S6 O10 K2 151.24(12) . . . 3_755 ?
C15 C16 S7 O13 141.9(2) . . . . ?
C17 C16 S7 O13 -34.7(2) . . . . ?
C15 C16 S7 O12 -97.9(2) . . . . ?
C17 C16 S7 O12 85.5(2) . . . . ?
C15 C16 S7 O11 21.7(2) . . . . ?
C17 C16 S7 O11 -155.0(2) . . . . ?
C15 C16 S7 K3 -35.8(3) . . . 3_765 ?
C17 C16 S7 K3 147.58(15) . . . 3_765 ?
C15 C16 S7 K2 -155.42(16) . . . 3_765 ?
C17 C16 S7 K2 28.0(3) . . . 3_765 ?
C15 C16 S7 K2 58.4(2) . . . . ?
C17 C16 S7 K2 -118.18(19) . . . . ?
O13 S7 O11 K2 6.51(16) . . . . ?
O12 S7 O11 K2 -118.22(12) . . . . ?
C16 S7 O11 K2 122.81(13) . . . . ?
K3 S7 O11 K2 -94.41(11) 3_765 . . . ?
K2 S7 O11 K2 -59.89(14) 3_765 . . . ?
O13 S7 O11 K3 100.92(10) . . . 3_765 ?
O12 S7 O11 K3 -23.81(11) . . . 3_765 ?
C16 S7 O11 K3 -142.78(9) . . . 3_765 ?
K2 S7 O11 K3 34.52(10) 3_765 . . 3_765 ?
K2 S7 O11 K3 94.41(11) . . . 3_765 ?
O13 S7 O12 Na1 137.93(17) . . . 2_755 ?
O11 S7 O12 Na1 -96.30(19) . . . 2_755 ?
C16 S7 O12 Na1 20.3(2) . . . 2_755 ?
K3 S7 O12 Na1 -120.2(2) 3_765 . . 2_755 ?
K2 S7 O12 Na1 146.2(2) 3_765 . . 2_755 ?
K2 S7 O12 Na1 -135.73(14) . . . 2_755 ?
O13 S7 O12 K2 -8.26(12) . . . 3_765 ?
O11 S7 O12 K2 117.51(10) . . . 3_765 ?
C16 S7 O12 K2 -125.89(10) . . . 3_765 ?
K3 S7 O12 K2 93.62(7) 3_765 . . 3_765 ?
K2 S7 O12 K2 78.07(9) . . . 3_765 ?
O13 S7 O12 K3 -101.88(10) . . . 3_765 ?
O11 S7 O12 K3 23.89(11) . . . 3_765 ?
C16 S7 O12 K3 140.50(10) . . . 3_765 ?
K2 S7 O12 K3 -93.62(7) 3_765 . . 3_765 ?
K2 S7 O12 K3 -15.54(10) . . . 3_765 ?
O12 S7 O13 K3 118.0(4) . . . . ?
O11 S7 O13 K3 -6.6(4) . . . . ?
C16 S7 O13 K3 -122.5(4) . . . . ?
K3 S7 O13 K3 56.1(4) 3_765 . . . ?
K2 S7 O13 K3 110.3(4) 3_765 . . . ?
K2 S7 O13 K3 -2.6(3) . . . . ?
O12 S7 O13 K2 7.70(11) . . . 3_765 ?
O11 S7 O13 K2 -116.96(10) . . . 3_765 ?
C16 S7 O13 K2 127.21(10) . . . 3_765 ?
K3 S7 O13 K2 -54.27(8) 3_765 . . 3_765 ?
K2 S7 O13 K2 -112.92(6) . . . 3_765 ?
C23 C22 S8 O14 -154.9(2) . . . . ?
C21 C22 S8 O14 26.1(2) . . . . ?
C23 C22 S8 O16 -34.1(2) . . . . ?
C21 C22 S8 O16 146.8(2) . . . . ?
C23 C22 S8 O15 84.7(2) . . . . ?
C21 C22 S8 O15 -94.3(2) . . . . ?
C23 C22 S8 K3 28.6(3) . . . 3_665 ?
C21 C22 S8 K3 -150.50(16) . . . 3_665 ?
C23 C22 S8 K4 145.17(17) . . . 3_665 ?
C21 C22 S8 K4 -33.9(3) . . . 3_665 ?
C23 C22 S8 K4 -67.2(2) . . . . ?
C21 C22 S8 K4 113.7(2) . . . . ?
O16 S8 O14 K3 7.7(4) . . . . ?
O15 S8 O14 K3 -118.6(4) . . . . ?
C22 S8 O14 K3 124.2(4) . . . . ?
K3 S8 O14 K3 -58.2(4) 3_665 . . . ?
K4 S8 O14 K3 -115.0(4) 3_665 . . . ?
K4 S8 O14 K3 -1.1(3) . . . . ?
O16 S8 O14 K4 122.80(10) . . . 3_665 ?
O15 S8 O14 K4 -3.57(12) . . . 3_665 ?
C22 S8 O14 K4 -120.76(10) . . . 3_665 ?
K3 S8 O14 K4 56.89(8) 3_665 . . 3_665 ?
K4 S8 O14 K4 113.95(6) . . . 3_665 ?
O14 S8 O15 Na1 -138.41(16) . . . 2_655 ?
O16 S8 O15 Na1 94.25(18) . . . 2_655 ?
C22 S8 O15 Na1 -21.5(2) . . . 2_655 ?
K3 S8 O15 Na1 118.81(19) 3_665 . . 2_655 ?
K4 S8 O15 Na1 -142.0(2) 3_665 . . 2_655 ?
K4 S8 O15 Na1 132.86(14) . . . 2_655 ?
O14 S8 O15 K3 102.77(11) . . . 3_665 ?
O16 S8 O15 K3 -24.56(12) . . . 3_665 ?
C22 S8 O15 K3 -140.29(10) . . . 3_665 ?
K4 S8 O15 K3 99.21(8) 3_665 . . 3_665 ?
K4 S8 O15 K3 14.04(10) . . . 3_665 ?
O14 S8 O15 K4 3.56(12) . . . 3_665 ?
O16 S8 O15 K4 -123.77(10) . . . 3_665 ?
C22 S8 O15 K4 120.50(10) . . . 3_665 ?
K3 S8 O15 K4 -99.21(8) 3_665 . . 3_665 ?
K4 S8 O15 K4 -85.17(8) . . . 3_665 ?
O14 S8 O16 K4 -14.94(17) . . . . ?
O15 S8 O16 K4 112.01(13) . . . . ?
C22 S8 O16 K4 -131.68(13) . . . . ?
K3 S8 O16 K4 88.77(11) 3_665 . . . ?
K4 S8 O16 K4 49.07(17) 3_665 . . . ?
O14 S8 O16 K3 -103.70(10) . . . 3_665 ?
O15 S8 O16 K3 23.24(11) . . . 3_665 ?
C22 S8 O16 K3 139.55(9) . . . 3_665 ?
K4 S8 O16 K3 -39.70(11) 3_665 . . 3_665 ?
K4 S8 O16 K3 -88.77(11) . . . 3_665 ?
K3 O17 N1 C25 -18.8(3) . . . . ?
K2 O17 N1 C25 87.5(2) . . . . ?
K4 O17 N1 C25 -112.5(2) . . . . ?
K3 O17 N1 C29 161.43(19) . . . . ?
K2 O17 N1 C29 -92.3(2) . . . . ?
K4 O17 N1 C29 67.7(2) . . . . ?
O17 N1 C25 C26 179.8(2) . . . . ?
C29 N1 C25 C26 -0.4(4) . . . . ?
N1 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
O17 N1 C29 C28 -179.3(3) . . . . ?
C25 N1 C29 C28 0.9(4) . . . . ?
C27 C28 C29 N1 -1.0(5) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.086

