# Electronic Supplementary Material (ESI) for Environmental Science: Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2279639'
loop_
_audit_author_name
_audit_author_address
'James A. Ridenour'
;US Naval Research Laboratory
United States of America
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_p-1_a               
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.03 Note
RESPONSE: The four perfluorinated chains in this structure (more than 90% of all the atoms of the structure) have very few significant supramolecular interactions between one another, leading to significant positional disorder. Each perfluorinated molecule has an associted PART command, leading to a larger number of parameters vs data/atoms.
;
_vrf_PLAT213_p-1_a               
;
PROBLEM: Atom F37             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Despite each perfluorinated molecule has two part positional disorder modeled with PART commands, some ellipsoids remain slightly non-conforming. There is a significant number of fluorine atoms in close proximity to each other.
;
_vrf_PLAT430_p-1_a               
;
PROBLEM: Short Inter D...A Contact  O1       ..Ow9      .       2.70 Ang.
RESPONSE: This short oxygen-oxygen distance represents two water molecules in a collection of hydrogen bonded water molecules, sodium atoms, and carboxylate moieties. In some situations, hydrogen atoms were not found in the Fourier difference map, and were thus not modeled.
;
_vrf_PLAT430_p-1_a_2             
;
PROBLEM: Short Inter D...A Contact  Ow1      ..O6       .       2.80 Ang.
RESPONSE: This short oxygen-oxygen distance represents two water molecules in a collection of hydrogen bonded water molecules, sodium atoms, and carboxylate moieties. In some situations, hydrogen atoms were not found in the Fourier difference map, and were thus not modeled.
;
_vrf_PLAT430_p-1_a_3             
;
PROBLEM: Short Inter D...A Contact  Ow4      ..O6       .       2.68 Ang.
RESPONSE: This short oxygen-oxygen distance represents two water molecules in a collection of hydrogen bonded water molecules, sodium atoms, and carboxylate moieties. In some situations, hydrogen atoms were not found in the Fourier difference map, and were thus not modeled.
;
_vrf_PLAT430_p-1_a_4             
;
PROBLEM: Short Inter D...A Contact  O5       ..Ow10     .       2.76 Ang.
RESPONSE: This short oxygen-oxygen distance represents two water molecules in a collection of hydrogen bonded water molecules, sodium atoms, and carboxylate moieties. In some situations, hydrogen atoms were not found in the Fourier difference map, and were thus not modeled.
;
_vrf_PLAT430_p-1_a_5             
;
PROBLEM: Short Inter D...A Contact  Ow9      ..Ow10     .       2.74 Ang.
RESPONSE: This short oxygen-oxygen distance represents two water molecules in a collection of hydrogen bonded water molecules, sodium atoms, and carboxylate moieties. In some situations, hydrogen atoms were not found in the Fourier difference map, and were thus not modeled.
;
_vrf_PLAT910_p-1_a               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: These outliers appear to not be associated with an obscuring beamstop, yet we are confident they are not associated with missing solvent molecules or a misrepresentation of atom assignment. A potential twin law was applied, to no measurable effect, as well as was SWAT and the Platon SQUEEZE function.
;
_vrf_PLAT934_p-1_a               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: These outliers appear to not be associated with an obscuring beamstop, yet we are confident they are not associated with missing solvent molecules or a misrepresentation of atom assignment. A potential twin law was applied, to no measurable effect, as well as was SWAT and the Platon SQUEEZE function.
;
# Added during the CSD deposition process: Wednesday 05 July 2023 10:38 PM
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H20 F60 Na4 O18'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1911.34

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   9.9748(10)
_cell_length_b                   11.5641(11)
_cell_length_c                   28.506(3)
_cell_angle_alpha                81.274(4)
_cell_angle_beta                 85.618(4)
_cell_angle_gamma                89.756(4)
_cell_volume                     3240.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      26.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             1854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   micro-source
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23096
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             13014
_reflns_number_gt                9904
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0882P)²+56.5849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13014
_refine_ls_number_parameters     1852
_refine_ls_number_restraints     4416
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.1258
_refine_ls_wR_factor_ref         0.3334
_refine_ls_wR_factor_gt          0.3222
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.014
_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 0.8417(6) 1.2065(5) 0.4010(2) 0.0193(12) Uani 1 1 d . . . . .
O2 O 0.6171(6) 1.2090(5) 0.4009(2) 0.0216(13) Uani 1 1 d . . . . .
C1 C 0.7310(8) 1.1830(7) 0.3861(3) 0.0175(16) Uani 1 1 d . . . . .
C2 C 0.7401(19) 1.1144(16) 0.3440(6) 0.0160(19) Uani 0.640(18) 1 d D U P A 1
C3 C 0.7928(15) 1.1905(12) 0.2967(5) 0.0192(18) Uani 0.640(18) 1 d D U P A 1
C4 C 0.7640(15) 1.1426(12) 0.2503(5) 0.0230(19) Uani 0.640(18) 1 d D U P A 1
C5 C 0.8448(15) 1.2031(13) 0.2047(5) 0.030(2) Uani 0.640(18) 1 d D U P A 1
C6 C 0.7913(16) 1.1736(15) 0.1584(5) 0.038(2) Uani 0.640(18) 1 d D U P A 1
C7 C 0.877(2) 1.224(2) 0.1115(5) 0.053(2) Uani 0.640(18) 1 d D U P A 1
C8 C 0.823(2) 1.197(3) 0.0647(6) 0.067(3) Uani 0.640(18) 1 d D U P A 1
F1 F 0.8182(17) 1.0182(18) 0.3527(10) 0.020(3) Uani 0.640(18) 1 d D U P A 1
F2 F 0.6131(15) 1.0731(14) 0.3379(9) 0.017(2) Uani 0.640(18) 1 d D U P A 1
F3 F 0.9256(12) 1.2015(12) 0.2982(6) 0.024(3) Uani 0.640(18) 1 d D U P A 1
F4 F 0.7360(15) 1.2961(13) 0.2964(7) 0.023(3) Uani 0.640(18) 1 d D U P A 1
F5 F 0.7916(14) 1.0273(10) 0.2566(6) 0.026(3) Uani 0.640(18) 1 d D U P A 1
F6 F 0.6324(12) 1.1565(12) 0.2441(6) 0.026(3) Uani 0.640(18) 1 d D U P A 1
F7 F 0.9727(12) 1.1655(12) 0.2069(5) 0.034(3) Uani 0.640(18) 1 d D U P A 1
F8 F 0.8497(16) 1.3172(11) 0.2051(6) 0.042(3) Uani 0.640(18) 1 d D U P A 1
F9 F 0.7917(18) 1.0586(12) 0.1615(7) 0.047(4) Uani 0.640(18) 1 d D U P A 1
F10 F 0.6658(14) 1.2141(14) 0.1534(6) 0.051(3) Uani 0.640(18) 1 d D U P A 1
F11 F 0.9046(19) 1.3380(12) 0.1111(5) 0.062(4) Uani 0.640(18) 1 d D U P A 1
F12 F 0.9938(17) 1.1660(15) 0.1118(6) 0.064(3) Uani 0.640(18) 1 d D U P A 1
F13 F 0.7095(19) 1.2686(17) 0.0596(5) 0.086(4) Uani 0.640(18) 1 d D U P A 1
F14 F 0.791(2) 1.0948(14) 0.0646(7) 0.078(4) Uani 0.640(18) 1 d D U P A 1
F15 F 0.9046(19) 1.2535(16) 0.0282(5) 0.080(4) Uani 0.640(18) 1 d D U P A 1
C2B C 0.747(3) 1.116(3) 0.3433(9) 0.017(2) Uani 0.360(18) 1 d D U P A 2
C3B C 0.784(2) 1.196(2) 0.2954(8) 0.020(2) Uani 0.360(18) 1 d D U P A 2
C4B C 0.774(2) 1.1377(19) 0.2498(7) 0.024(2) Uani 0.360(18) 1 d D U P A 2
C5B C 0.837(2) 1.213(2) 0.2043(7) 0.031(2) Uani 0.360(18) 1 d D U P A 2
C6B C 0.789(2) 1.180(2) 0.1578(7) 0.040(2) Uani 0.360(18) 1 d D U P A 2
C7B C 0.897(3) 1.205(3) 0.1148(7) 0.055(3) Uani 0.360(18) 1 d D U P A 2
C8B C 0.840(3) 1.228(3) 0.0654(8) 0.067(3) Uani 0.360(18) 1 d D U P A 2
F1B F 0.844(3) 1.034(3) 0.3504(17) 0.019(5) Uani 0.360(18) 1 d D U P A 2
F2B F 0.630(3) 1.056(3) 0.3383(16) 0.016(3) Uani 0.360(18) 1 d D U P A 2
F3B F 0.910(2) 1.234(2) 0.2957(12) 0.022(4) Uani 0.360(18) 1 d D U P A 2
F4B F 0.702(2) 1.288(2) 0.2933(12) 0.018(4) Uani 0.360(18) 1 d D U P A 2
F5B F 0.837(2) 1.0336(19) 0.2557(11) 0.028(4) Uani 0.360(18) 1 d D U P A 2
F6B F 0.643(2) 1.121(2) 0.2452(11) 0.026(4) Uani 0.360(18) 1 d D U P A 2
F7B F 0.971(2) 1.208(2) 0.2034(10) 0.035(4) Uani 0.360(18) 1 d D U P A 2
F8B F 0.800(3) 1.3243(18) 0.2046(11) 0.036(4) Uani 0.360(18) 1 d D U P A 2
F9B F 0.751(3) 1.070(2) 0.1632(11) 0.038(4) Uani 0.360(18) 1 d D U P A 2
F10B F 0.686(3) 1.252(2) 0.1474(10) 0.050(5) Uani 0.360(18) 1 d D U P A 2
F11B F 0.987(3) 1.116(2) 0.1190(10) 0.065(5) Uani 0.360(18) 1 d D U P A 2
F12B F 0.962(3) 1.305(2) 0.1167(9) 0.063(5) Uani 0.360(18) 1 d D U P A 2
F13B F 0.753(3) 1.133(3) 0.0644(13) 0.077(5) Uani 0.360(18) 1 d D U P A 2
F14B F 0.775(4) 1.318(2) 0.0598(9) 0.086(5) Uani 0.360(18) 1 d D U P A 2
F15B F 0.943(3) 1.210(3) 0.0334(9) 0.079(5) Uani 0.360(18) 1 d D U P A 2
O3 O 0.3391(7) 0.9624(5) 0.3784(2) 0.0275(14) Uani 1 1 d . . . . .
O4 O 0.2805(6) 0.7742(5) 0.3898(2) 0.0194(12) Uani 1 1 d . . . . .
C9 C 0.2851(8) 0.8739(7) 0.3676(3) 0.0170(16) Uani 1 1 d . . . . .
C10 C 0.2136(19) 0.8879(17) 0.3205(7) 0.018(2) Uani 0.51(2) 1 d D U P B 1
C11 C 0.3113(16) 0.9213(15) 0.2762(6) 0.019(2) Uani 0.51(2) 1 d D U P B 1
C12 C 0.2559(17) 0.9000(15) 0.2290(6) 0.023(2) Uani 0.51(2) 1 d D U P B 1
C13 C 0.3383(19) 0.9554(16) 0.1826(6) 0.028(2) Uani 0.51(2) 1 d D U P B 1
C14 C 0.284(2) 0.9230(17) 0.1367(6) 0.037(2) Uani 0.51(2) 1 d D U P B 1
C15 C 0.348(2) 0.9942(18) 0.0897(6) 0.047(2) Uani 0.51(2) 1 d D U P B 1
C16 C 0.341(3) 0.931(2) 0.0453(7) 0.056(3) Uani 0.51(2) 1 d D U P B 1
F16 F 0.1506(17) 0.7864(13) 0.3162(7) 0.017(3) Uani 0.51(2) 1 d D U P B 1
F17 F 0.1180(19) 0.9717(15) 0.3222(9) 0.023(3) Uani 0.51(2) 1 d D U P B 1
F18 F 0.4223(16) 0.8552(14) 0.2834(8) 0.019(3) Uani 0.51(2) 1 d D U P B 1
F19 F 0.3469(19) 1.0347(13) 0.2725(9) 0.023(3) Uani 0.51(2) 1 d D U P B 1
F20 F 0.258(2) 0.7824(12) 0.2281(7) 0.025(3) Uani 0.51(2) 1 d D U P B 1
F21 F 0.1288(16) 0.9377(15) 0.2284(8) 0.023(3) Uani 0.51(2) 1 d D U P B 1
F22 F 0.4642(17) 0.9171(17) 0.1869(8) 0.032(3) Uani 0.51(2) 1 d D U P B 1
F23 F 0.342(2) 1.0729(14) 0.1798(8) 0.030(4) Uani 0.51(2) 1 d D U P B 1
F24 F 0.317(2) 0.8090(14) 0.1353(8) 0.040(4) Uani 0.51(2) 1 d D U P B 1
F25 F 0.1510(16) 0.9352(17) 0.1386(8) 0.039(3) Uani 0.51(2) 1 d D U P B 1
F26 F 0.474(2) 1.013(3) 0.0951(10) 0.050(4) Uani 0.51(2) 1 d D U P B 1
F27 F 0.286(4) 1.0965(19) 0.0802(9) 0.055(5) Uani 0.51(2) 1 d D U P B 1
F28 F 0.442(3) 0.8506(19) 0.0456(8) 0.069(5) Uani 0.51(2) 1 d D U P B 1
F29 F 0.228(3) 0.877(2) 0.0461(7) 0.071(4) Uani 0.51(2) 1 d D U P B 1
F30 F 0.362(3) 1.008(2) 0.0061(8) 0.065(5) Uani 0.51(2) 1 d D U P B 1
C10B C 0.215(2) 0.9026(18) 0.3201(7) 0.018(2) Uani 0.49(2) 1 d D U P B 2
C11B C 0.3143(17) 0.9150(16) 0.2758(6) 0.019(2) Uani 0.49(2) 1 d D U P B 2
C12B C 0.2483(18) 0.9116(16) 0.2286(6) 0.023(2) Uani 0.49(2) 1 d D U P B 2
C13B C 0.3349(19) 0.9629(17) 0.1826(6) 0.027(2) Uani 0.49(2) 1 d D U P B 2
C14B C 0.302(2) 0.9138(17) 0.1371(6) 0.037(2) Uani 0.49(2) 1 d D U P B 2
C15B C 0.340(2) 0.9981(19) 0.0902(6) 0.046(2) Uani 0.49(2) 1 d D U P B 2
C16B C 0.309(3) 0.951(2) 0.0437(7) 0.055(3) Uani 0.49(2) 1 d D U P B 2
F16B F 0.1264(17) 0.8151(15) 0.3182(8) 0.020(3) Uani 0.49(2) 1 d D U P B 2
F17B F 0.142(2) 1.0031(16) 0.3196(10) 0.025(4) Uani 0.49(2) 1 d D U P B 2
F18B F 0.4022(18) 0.8252(16) 0.2819(9) 0.023(4) Uani 0.49(2) 1 d D U P B 2
F19B F 0.382(2) 1.0177(15) 0.2721(9) 0.023(3) Uani 0.49(2) 1 d D U P B 2
F20B F 0.2159(19) 0.7989(15) 0.2262(8) 0.025(3) Uani 0.49(2) 1 d D U P B 2
F21B F 0.1349(18) 0.9752(17) 0.2294(8) 0.028(4) Uani 0.49(2) 1 d D U P B 2
F22B F 0.4646(18) 0.9514(18) 0.1897(9) 0.032(4) Uani 0.49(2) 1 d D U P B 2
F23B F 0.306(2) 1.0791(14) 0.1758(9) 0.028(4) Uani 0.49(2) 1 d D U P B 2
F24B F 0.369(2) 0.8113(15) 0.1369(8) 0.043(4) Uani 0.49(2) 1 d D U P B 2
F25B F 0.1701(19) 0.8946(18) 0.1390(8) 0.041(4) Uani 0.49(2) 1 d D U P B 2
F26B F 0.468(2) 1.024(3) 0.0880(10) 0.049(4) Uani 0.49(2) 1 d D U P B 2
F27B F 0.269(4) 1.097(2) 0.0893(9) 0.050(4) Uani 0.49(2) 1 d D U P B 2
F28B F 0.382(3) 0.8528(19) 0.0401(8) 0.063(4) Uani 0.49(2) 1 d D U P B 2
F29B F 0.183(2) 0.928(2) 0.0434(7) 0.066(4) Uani 0.49(2) 1 d D U P B 2
F30B F 0.346(4) 1.031(2) 0.0070(8) 0.065(5) Uani 0.49(2) 1 d D U P B 2
O5 O -0.0742(6) 0.7053(5) 0.4014(2) 0.0211(12) Uani 1 1 d . . . . .
O6 O -0.2984(6) 0.7013(5) 0.4011(2) 0.0220(12) Uani 1 1 d . . . . .
C17 C -0.1818(8) 0.6802(7) 0.3868(3) 0.0175(16) Uani 1 1 d . . . . .
C18 C -0.168(3) 0.610(2) 0.3437(8) 0.017(2) Uani 0.48(3) 1 d D U P B 1
F31 F -0.237(3) 0.509(3) 0.3551(14) 0.022(4) Uani 0.48(3) 1 d D U P B 1
F32 F -0.037(2) 0.583(2) 0.3338(12) 0.018(3) Uani 0.48(3) 1 d D U P B 1
C19 C -0.219(2) 0.6820(18) 0.2982(7) 0.020(2) Uani 0.48(3) 1 d D U P B 1
F33 F -0.175(2) 0.7928(19) 0.2960(11) 0.021(4) Uani 0.48(3) 1 d D U P B 1
F34 F -0.3534(19) 0.682(2) 0.3029(10) 0.021(4) Uani 0.48(3) 1 d D U P B 1
C20 C -0.174(2) 0.6390(18) 0.2502(6) 0.022(2) Uani 0.48(3) 1 d D U P B 1
F35 F -0.213(2) 0.5255(16) 0.2556(9) 0.020(4) Uani 0.48(3) 1 d D U P B 1
F36 F -0.0403(19) 0.643(2) 0.2427(10) 0.026(4) Uani 0.48(3) 1 d D U P B 1
C21 C -0.240(2) 0.7066(18) 0.2068(6) 0.028(2) Uani 0.48(3) 1 d D U P B 1
F37 F -0.233(3) 0.8207(15) 0.2099(9) 0.033(4) Uani 0.48(3) 1 d D U P B 1
F38 F -0.3682(19) 0.675(2) 0.2084(9) 0.031(4) Uani 0.48(3) 1 d D U P B 1
C22 C -0.170(2) 0.690(2) 0.1578(7) 0.034(2) Uani 0.48(3) 1 d D U P B 1
F39 F -0.117(3) 0.5846(19) 0.1599(11) 0.037(4) Uani 0.48(3) 1 d D U P B 1
F40 F -0.070(2) 0.773(2) 0.1504(10) 0.041(4) Uani 0.48(3) 1 d D U P B 1
C23 C -0.260(2) 0.722(2) 0.1162(7) 0.048(2) Uani 0.48(3) 1 d D U P B 1
F41 F -0.317(3) 0.824(2) 0.1201(10) 0.052(4) Uani 0.48(3) 1 d D U P B 1
F42 F -0.356(2) 0.642(2) 0.1175(10) 0.053(4) Uani 0.48(3) 1 d D U P B 1
C24 C -0.186(3) 0.734(2) 0.0660(7) 0.059(3) Uani 0.48(3) 1 d D U P B 1
F43 F -0.282(3) 0.719(3) 0.0359(9) 0.072(5) Uani 0.48(3) 1 d D U P B 1
F44 F -0.090(3) 0.659(2) 0.0628(9) 0.068(5) Uani 0.48(3) 1 d D U P B 1
F45 F -0.136(3) 0.8424(19) 0.0563(9) 0.065(4) Uani 0.48(3) 1 d D U P B 1
C18B C -0.177(2) 0.610(2) 0.3436(7) 0.018(2) Uani 0.52(3) 1 d D U P B 2
F31B F -0.264(2) 0.520(2) 0.3521(11) 0.017(3) Uani 0.52(3) 1 d D U P B 2
F32B F -0.052(2) 0.565(2) 0.3366(11) 0.018(3) Uani 0.52(3) 1 d D U P B 2
C19B C -0.2087(19) 0.6913(16) 0.2971(6) 0.019(2) Uani 0.52(3) 1 d D U P B 2
F33B F -0.142(2) 0.7929(17) 0.2967(10) 0.021(4) Uani 0.52(3) 1 d D U P B 2
F34B F -0.3402(18) 0.7127(18) 0.2985(9) 0.020(3) Uani 0.52(3) 1 d D U P B 2
C20B C -0.1632(18) 0.6456(16) 0.2497(6) 0.021(2) Uani 0.52(3) 1 d D U P B 2
F35B F -0.176(2) 0.5280(15) 0.2575(9) 0.021(3) Uani 0.52(3) 1 d D U P B 2
F36B F -0.0325(16) 0.6734(19) 0.2397(9) 0.024(3) Uani 0.52(3) 1 d D U P B 2
C21B C -0.2436(19) 0.6955(17) 0.2067(6) 0.027(2) Uani 0.52(3) 1 d D U P B 2
F37B F -0.268(2) 0.8077(16) 0.2085(9) 0.033(4) Uani 0.52(3) 1 d D U P B 2
F38B F -0.3616(18) 0.6381(19) 0.2115(8) 0.033(4) Uani 0.52(3) 1 d D U P B 2
C22B C -0.172(2) 0.6768(19) 0.1582(6) 0.035(2) Uani 0.52(3) 1 d D U P B 2
F39B F -0.141(3) 0.5635(17) 0.1622(10) 0.038(4) Uani 0.52(3) 1 d D U P B 2
F40B F -0.058(2) 0.741(2) 0.1495(9) 0.040(4) Uani 0.52(3) 1 d D U P B 2
C23B C -0.262(2) 0.705(2) 0.1157(7) 0.048(2) Uani 0.52(3) 1 d D U P B 2
F41B F -0.343(2) 0.792(2) 0.1210(9) 0.054(4) Uani 0.52(3) 1 d D U P B 2
F42B F -0.338(2) 0.607(2) 0.1179(9) 0.059(4) Uani 0.52(3) 1 d D U P B 2
C24B C -0.182(3) 0.720(2) 0.0668(7) 0.060(3) Uani 0.52(3) 1 d D U P B 2
F43B F -0.265(3) 0.749(2) 0.0313(8) 0.071(4) Uani 0.52(3) 1 d D U P B 2
F44B F -0.120(2) 0.623(2) 0.0618(9) 0.063(4) Uani 0.52(3) 1 d D U P B 2
F45B F -0.099(3) 0.812(2) 0.0607(8) 0.071(4) Uani 0.52(3) 1 d D U P B 2
O7 O 0.2188(7) 0.4617(5) 0.3794(2) 0.0258(14) Uani 1 1 d . . . . .
O8 O 0.2668(6) 0.2720(5) 0.3915(2) 0.0206(12) Uani 1 1 d . . . . .
C25 C 0.2734(8) 0.3713(7) 0.3687(3) 0.0173(16) Uani 1 1 d . . . . .
C26 C 0.359(3) 0.396(3) 0.3207(9) 0.020(3) Uani 0.39(3) 1 d D U P C 1
C27 C 0.279(2) 0.427(2) 0.2771(8) 0.022(2) Uani 0.39(3) 1 d D U P C 1
C28 C 0.342(2) 0.394(2) 0.2298(7) 0.025(2) Uani 0.39(3) 1 d D U P C 1
C29 C 0.288(2) 0.4681(19) 0.1846(7) 0.030(2) Uani 0.39(3) 1 d D U P C 1
C30 C 0.332(3) 0.417(2) 0.1385(7) 0.036(2) Uani 0.39(3) 1 d D U P C 1
C31 C 0.307(3) 0.497(2) 0.0923(8) 0.045(3) Uani 0.39(3) 1 d D U P C 1
C32 C 0.296(3) 0.438(3) 0.0478(9) 0.053(3) Uani 0.39(3) 1 d D U P C 1
F46 F 0.438(3) 0.301(2) 0.3153(12) 0.020(3) Uani 0.39(3) 1 d D U P C 1
F47 F 0.443(3) 0.488(2) 0.3218(12) 0.023(4) Uani 0.39(3) 1 d D U P C 1
F48 F 0.264(3) 0.5440(19) 0.2711(11) 0.025(4) Uani 0.39(3) 1 d D U P C 1
F49 F 0.157(2) 0.375(2) 0.2874(12) 0.023(4) Uani 0.39(3) 1 d D U P C 1
F50 F 0.318(3) 0.2800(19) 0.2285(12) 0.025(4) Uani 0.39(3) 1 d D U P C 1
F51 F 0.475(2) 0.411(2) 0.2273(11) 0.025(4) Uani 0.39(3) 1 d D U P C 1
F52 F 0.153(2) 0.478(2) 0.1910(10) 0.032(4) Uani 0.39(3) 1 d D U P C 1
F53 F 0.343(3) 0.5762(18) 0.1799(11) 0.031(4) Uani 0.39(3) 1 d D U P C 1
F54 F 0.282(3) 0.312(2) 0.1397(10) 0.044(4) Uani 0.39(3) 1 d D U P C 1
F55 F 0.466(2) 0.408(3) 0.1378(11) 0.042(5) Uani 0.39(3) 1 d D U P C 1
F56 F 0.192(3) 0.559(3) 0.0980(12) 0.050(5) Uani 0.39(3) 1 d D U P C 1
F57 F 0.410(3) 0.576(3) 0.0833(12) 0.045(5) Uani 0.39(3) 1 d D U P C 1
F58 F 0.322(3) 0.519(3) 0.0088(10) 0.061(5) Uani 0.39(3) 1 d D U P C 1
F59 F 0.383(3) 0.354(2) 0.0466(13) 0.056(5) Uani 0.39(3) 1 d D U P C 1
F60 F 0.169(3) 0.396(3) 0.0480(12) 0.059(5) Uani 0.39(3) 1 d D U P C 1
C26B C 0.3582(19) 0.3828(17) 0.3203(6) 0.019(2) Uani 0.61(3) 1 d D U P C 2
C27B C 0.2749(16) 0.4157(14) 0.2778(5) 0.0214(19) Uani 0.61(3) 1 d D U P C 2
C28B C 0.3468(16) 0.4012(14) 0.2290(5) 0.0241(19) Uani 0.61(3) 1 d D U P C 2
C29B C 0.2725(17) 0.4612(14) 0.1855(5) 0.030(2) Uani 0.61(3) 1 d D U P C 2
C30B C 0.3100(18) 0.4120(15) 0.1386(5) 0.035(2) Uani 0.61(3) 1 d D U P C 2
C31B C 0.283(2) 0.4951(16) 0.0932(6) 0.045(2) Uani 0.61(3) 1 d D U P C 2
C32B C 0.284(3) 0.437(2) 0.0480(7) 0.053(3) Uani 0.61(3) 1 d D U P C 2
F46B F 0.4172(17) 0.2766(13) 0.3157(7) 0.021(2) Uani 0.61(3) 1 d D U P C 2
F47B F 0.462(2) 0.4592(16) 0.3193(9) 0.027(3) Uani 0.61(3) 1 d D U P C 2
F48B F 0.2320(18) 0.5264(13) 0.2763(7) 0.027(3) Uani 0.61(3) 1 d D U P C 2
F49B F 0.1648(16) 0.3455(15) 0.2858(8) 0.026(3) Uani 0.61(3) 1 d D U P C 2
F50B F 0.3539(19) 0.2855(12) 0.2268(8) 0.027(3) Uani 0.61(3) 1 d D U P C 2
F51B F 0.4702(14) 0.4454(15) 0.2261(7) 0.027(3) Uani 0.61(3) 1 d D U P C 2
F52B F 0.1384(14) 0.4430(16) 0.1958(7) 0.034(3) Uani 0.61(3) 1 d D U P C 2
F53B F 0.2988(19) 0.5764(12) 0.1791(7) 0.032(3) Uani 0.61(3) 1 d D U P C 2
F54B F 0.2355(17) 0.3179(12) 0.1391(6) 0.036(3) Uani 0.61(3) 1 d D U P C 2
F55B F 0.4375(16) 0.3807(15) 0.1361(7) 0.038(3) Uani 0.61(3) 1 d D U P C 2
F56B F 0.1572(18) 0.5387(17) 0.0992(8) 0.050(4) Uani 0.61(3) 1 d D U P C 2
F57B F 0.369(2) 0.5868(16) 0.0861(8) 0.049(4) Uani 0.61(3) 1 d D U P C 2
F58B F 0.404(2) 0.3878(19) 0.0422(8) 0.060(4) Uani 0.61(3) 1 d D U P C 2
F59B F 0.189(2) 0.3581(16) 0.0504(8) 0.058(4) Uani 0.61(3) 1 d D U P C 2
F60B F 0.268(2) 0.5212(19) 0.0101(7) 0.062(4) Uani 0.61(3) 1 d D U P C 2
Na1 Na 0.4186(3) 1.1284(3) 0.39277(12) 0.0202(7) Uani 1 1 d . . . . .
Na2 Na 0.3607(3) 0.7022(3) 0.46522(11) 0.0150(6) Uani 1 1 d . . . . .
Na3 Na 0.1311(3) 0.6302(3) 0.39106(12) 0.0203(7) Uani 1 1 d . . . . .
Na4 Na 0.1553(3) 0.2014(3) 0.46663(11) 0.0160(6) Uani 1 1 d . . . . .
OW1 O 0.5347(6) 0.8590(5) 0.4431(2) 0.0199(12) Uani 1 1 d . . . . .
OW2 O 0.2303(6) 0.8463(5) 0.4981(2) 0.0170(12) Uani 1 1 d . . . . .
OW3 O 0.4591(6) 0.6397(5) 0.5361(2) 0.0185(12) Uani 1 1 d . . . . .
OW4 O 0.4746(6) 0.5741(5) 0.4158(2) 0.0190(12) Uani 1 1 d . . . . .
OW5 O 0.1653(6) 0.5756(5) 0.4740(2) 0.0191(12) Uani 1 1 d . . . . .
OW6 O 0.2703(6) 0.3472(5) 0.49813(19) 0.0166(11) Uani 1 1 d . . . . .
OW7 O 0.3476(6) 0.0736(5) 0.4755(2) 0.0189(12) Uani 1 1 d . . . . .
OW8 O -0.0078(6) 0.3603(5) 0.4441(2) 0.0203(12) Uani 1 1 d . . . . .
OW9 O 0.0630(6) 0.0757(5) 0.4168(2) 0.0194(12) Uani 1 1 d . . . . .
OW10 O 0.0241(6) 0.1397(5) 0.5374(2) 0.0189(12) Uani 1 1 d . . . . .
H1 H 0.444(11) 0.654(9) 0.562(4) 0.03(3) Uiso 1 1 d . . . . .
H2 H 0.353(8) 0.097(7) 0.502(3) 0.01(2) Uiso 1 1 d . . . . .
H3 H 0.080(13) 0.616(11) 0.485(4) 0.05(4) Uiso 1 1 d . . . . .
H4 H 0.165(13) 0.849(11) 0.492(5) 0.04(4) Uiso 1 1 d . . . . .
H5 H -0.051(10) 0.335(8) 0.424(3) 0.02(2) Uiso 1 1 d . . . . .
H6 H 0.184(9) 0.514(9) 0.483(3) 0.01(2) Uiso 1 1 d . . . . .
H7 H 0.303(12) -0.008(10) 0.491(4) 0.04(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.259(10) . ?
O2 C1 1.234(10) . ?
O2 Na1 2.235(6) . ?
C1 C2 1.53(2) . ?
C1 C2B 1.54(3) . ?
C2 F1 1.358(12) . ?
C2 F2 1.388(12) . ?
C2 C3 1.550(13) . ?
C3 F3 1.336(12) . ?
C3 F4 1.343(12) . ?
C3 C4 1.556(13) . ?
C4 F6 1.344(13) . ?
C4 F5 1.349(13) . ?
C4 C5 1.550(14) . ?
C5 F8 1.322(14) . ?
C5 F7 1.349(15) . ?
C5 C6 1.546(15) . ?
C6 F9 1.320(15) . ?
C6 F10 1.345(16) . ?
C6 C7 1.565(18) . ?
C7 F12 1.34(3) . ?
C7 F11 1.35(2) . ?
C7 C8 1.55(2) . ?
C8 F14 1.23(3) . ?
C8 F15 1.36(2) . ?
C8 F13 1.40(3) . ?
F2 Na1 2.538(19) . ?
C2B F1B 1.360(17) . ?
C2B F2B 1.388(17) . ?
C2B C3B 1.548(17) . ?
C3B F3B 1.332(16) . ?
C3B F4B 1.341(16) . ?
C3B C4B 1.558(16) . ?
C4B F6B 1.345(17) . ?
C4B F5B 1.349(17) . ?
C4B C5B 1.544(17) . ?
C5B F8B 1.335(18) . ?
C5B F7B 1.336(18) . ?
C5B C6B 1.547(18) . ?
C6B F9B 1.303(18) . ?
C6B F10B 1.347(19) . ?
C6B C7B 1.56(2) . ?
C7B F12B 1.34(3) . ?
C7B F11B 1.36(3) . ?
C7B C8B 1.55(3) . ?
C8B F14B 1.23(3) . ?
C8B F15B 1.36(3) . ?
C8B F13B 1.41(3) . ?
F2B Na1 2.73(4) . ?
O3 C9 1.248(10) . ?
O3 Na1 2.187(6) . ?
O4 C9 1.227(10) . ?
O4 Na3 2.235(6) . ?
O4 Na2 2.381(6) . ?
C9 C10 1.56(2) . ?
C9 C10B 1.56(2) . ?
C10 F17 1.360(15) . ?
C10 F16 1.360(14) . ?
C10 C11 1.536(15) . ?
C11 F19 1.347(14) . ?
C11 F18 1.354(14) . ?
C11 C12 1.547(15) . ?
C12 F21 1.339(15) . ?
C12 F20 1.363(14) . ?
C12 C13 1.554(15) . ?
C13 F22 1.338(16) . ?
C13 F23 1.349(15) . ?
C13 C14 1.551(16) . ?
C14 F25 1.332(18) . ?
C14 F24 1.364(17) . ?
C14 C15 1.554(17) . ?
C15 F26 1.305(19) . ?
C15 F27 1.332(18) . ?
C15 C16 1.56(2) . ?
C16 F29 1.29(2) . ?
C16 F30 1.322(18) . ?
C16 F28 1.37(2) . ?
F16 Na3 2.574(18) . ?
C10B F16B 1.356(15) . ?
C10B F17B 1.367(15) . ?
C10B C11B 1.534(15) . ?
C11B F19B 1.353(14) . ?
C11B F18B 1.356(14) . ?
C11B C12B 1.548(15) . ?
C12B F21B 1.348(15) . ?
C12B F20B 1.357(15) . ?
C12B C13B 1.552(16) . ?
C13B F22B 1.329(16) . ?
C13B F23B 1.360(15) . ?
C13B C14B 1.550(16) . ?
C14B F25B 1.333(18) . ?
C14B F24B 1.359(17) . ?
C14B C15B 1.553(17) . ?
C15B F26B 1.302(19) . ?
C15B F27B 1.340(18) . ?
C15B C16B 1.56(2) . ?
C16B F29B 1.29(2) . ?
C16B F30B 1.324(19) . ?
C16B F28B 1.35(2) . ?
F16B Na3 2.749(19) . ?
O5 C17 1.231(10) . ?
O5 Na3 2.237(7) . ?
O6 C17 1.239(10) . ?
C17 C18B 1.57(3) . ?
C17 C18 1.57(3) . ?
C18 F31 1.345(15) . ?
C18 F32 1.360(15) . ?
C18 C19 1.553(15) . ?
F32 Na3 2.55(3) . ?
C19 F34 1.335(15) . ?
C19 F33 1.349(15) . ?
C19 C20 1.562(15) . ?
C20 F36 1.331(15) . ?
C20 F35 1.354(15) . ?
C20 C21 1.549(16) . ?
C21 F38 1.329(16) . ?
C21 F37 1.338(15) . ?
C21 C22 1.554(17) . ?
C22 F39 1.316(16) . ?
C22 F40 1.370(17) . ?
C22 C23 1.548(18) . ?
C23 F41 1.322(19) . ?
C23 F42 1.326(19) . ?
C23 C24 1.55(2) . ?
C24 F44 1.29(2) . ?
C24 F45 1.33(2) . ?
C24 F43 1.36(2) . ?
C18B F31B 1.344(14) . ?
C18B F32B 1.361(14) . ?
C18B C19B 1.555(15) . ?
F32B Na3 2.67(3) . ?
C19B F34B 1.333(14) . ?
C19B F33B 1.350(14) . ?
C19B C20B 1.558(15) . ?
C20B F36B 1.343(14) . ?
C20B F35B 1.349(14) . ?
C20B C21B 1.552(15) . ?
C21B F37B 1.328(15) . ?
C21B F38B 1.341(15) . ?
C21B C22B 1.550(16) . ?
C22B F39B 1.336(16) . ?
C22B F40B 1.350(16) . ?
C22B C23B 1.556(18) . ?
C23B F41B 1.307(18) . ?
C23B F42B 1.349(19) . ?
C23B C24B 1.54(2) . ?
C24B F44B 1.30(2) . ?
C24B F45B 1.34(2) . ?
C24B F43B 1.36(2) . ?
O7 C25 1.245(10) . ?
O7 Na3 2.193(6) . ?
O8 C25 1.230(10) . ?
O8 Na1 2.241(6) 1_545 ?
O8 Na4 2.367(6) . ?
C25 C26 1.54(3) . ?
C25 C26B 1.55(2) . ?
C26 F47 1.361(17) . ?
C26 F46 1.366(17) . ?
C26 C27 1.525(17) . ?
C27 F49 1.343(16) . ?
C27 F48 1.351(16) . ?
C27 C28 1.543(17) . ?
C28 F51 1.328(17) . ?
C28 F50 1.348(16) . ?
C28 C29 1.567(17) . ?
C29 F52 1.350(18) . ?
C29 F53 1.351(17) . ?
C29 C30 1.552(18) . ?
C30 F54 1.305(18) . ?
C30 F55 1.346(19) . ?
C30 C31 1.529(19) . ?
C31 F57 1.36(2) . ?
C31 F56 1.36(2) . ?
C31 C32 1.54(2) . ?
C32 F59 1.30(3) . ?
C32 F58 1.35(3) . ?
C32 F60 1.36(3) . ?
F46 Na1 2.74(3) 1_545 ?
C26B F47B 1.356(13) . ?
C26B F46B 1.379(13) . ?
C26B C27B 1.522(14) . ?
C27B F48B 1.343(13) . ?
C27B F49B 1.353(13) . ?
C27B C28B 1.548(14) . ?
C28B F51B 1.327(14) . ?
C28B F50B 1.350(13) . ?
C28B C29B 1.562(15) . ?
C29B F53B 1.341(14) . ?
C29B F52B 1.357(15) . ?
C29B C30B 1.552(15) . ?
C30B F54B 1.318(15) . ?
C30B F55B 1.320(16) . ?
C30B C31B 1.530(17) . ?
C31B F57B 1.348(17) . ?
C31B F56B 1.360(18) . ?
C31B C32B 1.542(18) . ?
C32B F59B 1.30(2) . ?
C32B F58B 1.34(3) . ?
C32B F60B 1.36(2) . ?
F46B Na1 2.574(18) 1_545 ?
Na1 OW7 2.401(7) 1_565 ?
Na1 Na4 3.424(4) 1_565 ?
Na2 OW3 2.327(7) . ?
Na2 OW2 2.370(6) . ?
Na2 OW5 2.417(6) . ?
Na2 OW4 2.417(6) . ?
Na2 OW1 2.493(6) . ?
Na2 Na3 3.420(4) . ?
Na3 OW5 2.404(7) . ?
Na3 H3 2.67(12) . ?
Na4 OW10 2.337(7) . ?
Na4 OW6 2.366(6) . ?
Na4 OW9 2.411(6) . ?
Na4 OW7 2.421(7) . ?
Na4 OW8 2.493(7) . ?
Na4 H2 2.51(9) . ?
OW2 H4 0.69(13) . ?
OW3 H1 0.78(11) . ?
OW5 H3 1.02(13) . ?
OW5 H6 0.75(10) . ?
OW7 H2 0.85(9) . ?
OW7 H7 1.07(12) . ?
OW8 H5 0.82(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 O2 Na1 129.6(5) . . ?
O2 C1 O1 128.0(7) . . ?
O2 C1 C2 116.5(10) . . ?
O1 C1 C2 115.5(10) . . ?
O2 C1 C2B 118.9(14) . . ?
O1 C1 C2B 113.1(14) . . ?
F1 C2 F2 106.0(11) . . ?
F1 C2 C1 111.3(17) . . ?
F2 C2 C1 109.1(16) . . ?
F1 C2 C3 109.9(12) . . ?
F2 C2 C3 107.9(11) . . ?
C1 C2 C3 112.5(11) . . ?
F3 C3 F4 109.0(11) . . ?
F3 C3 C2 106.9(11) . . ?
F4 C3 C2 106.7(11) . . ?
F3 C3 C4 108.9(11) . . ?
F4 C3 C4 109.2(11) . . ?
C2 C3 C4 115.9(10) . . ?
F6 C4 F5 108.7(11) . . ?
F6 C4 C5 108.1(11) . . ?
F5 C4 C5 109.0(11) . . ?
F6 C4 C3 108.0(11) . . ?
F5 C4 C3 107.9(11) . . ?
C5 C4 C3 114.9(10) . . ?
F8 C5 F7 106.0(12) . . ?
F8 C5 C6 112.0(12) . . ?
F7 C5 C6 108.5(11) . . ?
F8 C5 C4 109.6(11) . . ?
F7 C5 C4 107.1(11) . . ?
C6 C5 C4 113.3(11) . . ?
F9 C6 F10 110.0(14) . . ?
F9 C6 C5 107.0(12) . . ?
F10 C6 C5 110.8(12) . . ?
F9 C6 C7 107.0(13) . . ?
F10 C6 C7 106.7(12) . . ?
C5 C6 C7 115.2(12) . . ?
F12 C7 F11 107.9(16) . . ?
F12 C7 C8 101.9(17) . . ?
F11 C7 C8 113.4(17) . . ?
F12 C7 C6 107.2(14) . . ?
F11 C7 C6 109.9(14) . . ?
C8 C7 C6 115.8(15) . . ?
F14 C8 F15 119(2) . . ?
F14 C8 F13 110(2) . . ?
F15 C8 F13 99.1(19) . . ?
F14 C8 C7 115(2) . . ?
F15 C8 C7 107.4(18) . . ?
F13 C8 C7 103.9(18) . . ?
C2 F2 Na1 117.6(14) . . ?
F1B C2B F2B 106.1(19) . . ?
F1B C2B C1 110(3) . . ?
F2B C2B C1 112(3) . . ?
F1B C2B C3B 108.2(19) . . ?
F2B C2B C3B 107.6(19) . . ?
C1 C2B C3B 113.5(19) . . ?
F3B C3B F4B 108.5(17) . . ?
F3B C3B C2B 108.2(17) . . ?
F4B C3B C2B 107.1(17) . . ?
F3B C3B C4B 108.2(17) . . ?
F4B C3B C4B 109.0(17) . . ?
C2B C3B C4B 115.7(16) . . ?
F6B C4B F5B 109.5(17) . . ?
F6B C4B C5B 109.3(17) . . ?
F5B C4B C5B 108.8(17) . . ?
F6B C4B C3B 107.2(16) . . ?
F5B C4B C3B 109.0(17) . . ?
C5B C4B C3B 113.0(14) . . ?
F8B C5B F7B 108.7(18) . . ?
F8B C5B C4B 108.9(16) . . ?
F7B C5B C4B 109.9(16) . . ?
F8B C5B C6B 105.8(17) . . ?
F7B C5B C6B 109.8(17) . . ?
C4B C5B C6B 113.7(15) . . ?
F9B C6B F10B 111(2) . . ?
F9B C6B C5B 111.9(17) . . ?
F10B C6B C5B 104.6(17) . . ?
F9B C6B C7B 109.7(18) . . ?
F10B C6B C7B 106.6(17) . . ?
C5B C6B C7B 113.1(16) . . ?
F12B C7B F11B 109(2) . . ?
F12B C7B C8B 103(2) . . ?
F11B C7B C8B 113(2) . . ?
F12B C7B C6B 109.5(19) . . ?
F11B C7B C6B 107.6(19) . . ?
C8B C7B C6B 114.8(19) . . ?
F14B C8B F15B 120(3) . . ?
F14B C8B F13B 108(3) . . ?
F15B C8B F13B 103(3) . . ?
F14B C8B C7B 112(3) . . ?
F15B C8B C7B 106(2) . . ?
F13B C8B C7B 105(2) . . ?
C2B F2B Na1 111(3) . . ?
C9 O3 Na1 174.0(6) . . ?
C9 O4 Na3 130.5(5) . . ?
C9 O4 Na2 129.4(5) . . ?
Na3 O4 Na2 95.6(2) . . ?
O4 C9 O3 128.1(8) . . ?
O4 C9 C10 114.1(9) . . ?
O3 C9 C10 117.8(9) . . ?
O4 C9 C10B 120.2(10) . . ?
O3 C9 C10B 111.7(10) . . ?
F17 C10 F16 107.7(13) . . ?
F17 C10 C11 109.6(14) . . ?
F16 C10 C11 108.0(13) . . ?
F17 C10 C9 108.4(16) . . ?
F16 C10 C9 110.3(15) . . ?
C11 C10 C9 112.7(13) . . ?
F19 C11 F18 108.4(13) . . ?
F19 C11 C10 109.5(13) . . ?
F18 C11 C10 106.5(13) . . ?
F19 C11 C12 108.9(13) . . ?
F18 C11 C12 108.8(13) . . ?
C10 C11 C12 114.5(12) . . ?
F21 C12 F20 109.4(13) . . ?
F21 C12 C11 108.4(13) . . ?
F20 C12 C11 107.6(13) . . ?
F21 C12 C13 109.8(13) . . ?
F20 C12 C13 105.4(12) . . ?
C11 C12 C13 116.0(12) . . ?
F22 C13 F23 107.3(14) . . ?
F22 C13 C14 110.4(14) . . ?
F23 C13 C14 109.3(14) . . ?
F22 C13 C12 105.9(13) . . ?
F23 C13 C12 110.2(14) . . ?
C14 C13 C12 113.5(12) . . ?
F25 C14 F24 110.2(14) . . ?
F25 C14 C13 109.7(14) . . ?
F24 C14 C13 106.5(14) . . ?
F25 C14 C15 109.4(15) . . ?
F24 C14 C15 106.4(14) . . ?
C13 C14 C15 114.6(13) . . ?
F26 C15 F27 109.4(18) . . ?
F26 C15 C14 108.0(16) . . ?
F27 C15 C14 110.4(16) . . ?
F26 C15 C16 107.8(17) . . ?
F27 C15 C16 107.2(16) . . ?
C14 C15 C16 113.9(14) . . ?
F29 C16 F30 111(2) . . ?
F29 C16 F28 108.6(19) . . ?
F30 C16 F28 107.8(18) . . ?
F29 C16 C15 111.4(17) . . ?
F30 C16 C15 109.4(17) . . ?
F28 C16 C15 108.6(17) . . ?
C10 F16 Na3 116.1(13) . . ?
F16B C10B F17B 106.9(14) . . ?
F16B C10B C11B 109.2(14) . . ?
F17B C10B C11B 109.1(14) . . ?
F16B C10B C9 108.1(15) . . ?
F17B C10B C9 110.3(17) . . ?
C11B C10B C9 113.1(13) . . ?
F19B C11B F18B 109.5(13) . . ?
F19B C11B C10B 108.8(13) . . ?
F18B C11B C10B 107.5(14) . . ?
F19B C11B C12B 108.3(13) . . ?
F18B C11B C12B 108.3(13) . . ?
C10B C11B C12B 114.4(13) . . ?
F21B C12B F20B 109.0(14) . . ?
F21B C12B C11B 108.1(13) . . ?
F20B C12B C11B 108.4(13) . . ?
F21B C12B C13B 106.7(13) . . ?
F20B C12B C13B 109.1(13) . . ?
C11B C12B C13B 115.4(12) . . ?
F22B C13B F23B 108.0(14) . . ?
F22B C13B C14B 110.9(15) . . ?
F23B C13B C14B 107.5(14) . . ?
F22B C13B C12B 110.0(14) . . ?
F23B C13B C12B 104.9(14) . . ?
C14B C13B C12B 115.2(13) . . ?
F25B C14B F24B 109.9(16) . . ?
F25B C14B C13B 108.5(14) . . ?
F24B C14B C13B 107.5(14) . . ?
F25B C14B C15B 107.1(15) . . ?
F24B C14B C15B 110.0(15) . . ?
C13B C14B C15B 113.9(13) . . ?
F26B C15B F27B 109.0(18) . . ?
F26B C15B C14B 109.1(16) . . ?
F27B C15B C14B 109.9(15) . . ?
F26B C15B C16B 108.9(17) . . ?
F27B C15B C16B 104.7(16) . . ?
C14B C15B C16B 115.0(14) . . ?
F29B C16B F30B 109(2) . . ?
F29B C16B F28B 109.9(19) . . ?
F30B C16B F28B 108.9(19) . . ?
F29B C16B C15B 111.2(17) . . ?
F30B C16B C15B 108.2(18) . . ?
F28B C16B C15B 109.3(18) . . ?
C10B F16B Na3 115.0(13) . . ?
C17 O5 Na3 130.7(5) . . ?
O5 C17 O6 129.8(8) . . ?
O5 C17 C18B 117.8(11) . . ?
O6 C17 C18B 112.3(11) . . ?
O5 C17 C18 114.6(11) . . ?
O6 C17 C18 115.5(12) . . ?
F31 C18 F32 107.3(16) . . ?
F31 C18 C19 110.1(16) . . ?
F32 C18 C19 108.0(16) . . ?
F31 C18 C17 110(2) . . ?
F32 C18 C17 110(2) . . ?
C19 C18 C17 111.3(15) . . ?
C18 F32 Na3 117(2) . . ?
F34 C19 F33 108.4(14) . . ?
F34 C19 C18 108.3(14) . . ?
F33 C19 C18 107.2(14) . . ?
F34 C19 C20 108.4(14) . . ?
F33 C19 C20 108.3(15) . . ?
C18 C19 C20 116.0(13) . . ?
F36 C20 F35 107.8(14) . . ?
F36 C20 C21 110.5(14) . . ?
F35 C20 C21 108.5(14) . . ?
F36 C20 C19 110.7(14) . . ?
F35 C20 C19 105.6(14) . . ?
C21 C20 C19 113.4(13) . . ?
F38 C21 F37 108.8(15) . . ?
F38 C21 C20 109.7(14) . . ?
F37 C21 C20 107.7(14) . . ?
F38 C21 C22 109.0(14) . . ?
F37 C21 C22 107.2(15) . . ?
C20 C21 C22 114.3(13) . . ?
F39 C22 F40 110.3(16) . . ?
F39 C22 C23 114.1(16) . . ?
F40 C22 C23 104.9(15) . . ?
F39 C22 C21 110.7(15) . . ?
F40 C22 C21 103.2(15) . . ?
C23 C22 C21 112.9(14) . . ?
F41 C23 F42 109.1(18) . . ?
F41 C23 C22 108.8(16) . . ?
F42 C23 C22 110.6(16) . . ?
F41 C23 C24 107.1(17) . . ?
F42 C23 C24 106.5(16) . . ?
C22 C23 C24 114.6(16) . . ?
F44 C24 F45 110(2) . . ?
F44 C24 F43 110.6(19) . . ?
F45 C24 F43 110.3(19) . . ?
F44 C24 C23 113.5(18) . . ?
F45 C24 C23 106.5(17) . . ?
F43 C24 C23 105.6(18) . . ?
F31B C18B F32B 107.2(15) . . ?
F31B C18B C19B 109.4(14) . . ?
F32B C18B C19B 108.3(14) . . ?
F31B C18B C17 111(2) . . ?
F32B C18B C17 110(2) . . ?
C19B C18B C17 111.0(14) . . ?
C18B F32B Na3 115(2) . . ?
F34B C19B F33B 108.8(13) . . ?
F34B C19B C18B 109.1(13) . . ?
F33B C19B C18B 106.6(14) . . ?
F34B C19B C20B 109.5(13) . . ?
F33B C19B C20B 106.9(13) . . ?
C18B C19B C20B 115.8(13) . . ?
F36B C20B F35B 108.5(13) . . ?
F36B C20B C21B 109.6(13) . . ?
F35B C20B C21B 109.0(13) . . ?
F36B C20B C19B 107.1(13) . . ?
F35B C20B C19B 107.8(13) . . ?
C21B C20B C19B 114.7(12) . . ?
F37B C21B F38B 108.2(14) . . ?
F37B C21B C22B 111.9(14) . . ?
F38B C21B C22B 107.2(13) . . ?
F37B C21B C20B 108.7(13) . . ?
F38B C21B C20B 107.7(13) . . ?
C22B C21B C20B 113.0(12) . . ?
F39B C22B F40B 108.8(15) . . ?
F39B C22B C21B 106.6(14) . . ?
F40B C22B C21B 110.0(14) . . ?
F39B C22B C23B 107.6(15) . . ?
F40B C22B C23B 110.0(15) . . ?
C21B C22B C23B 113.7(13) . . ?
F41B C23B F42B 108.2(17) . . ?
F41B C23B C24B 113.4(17) . . ?
F42B C23B C24B 105.7(15) . . ?
F41B C23B C22B 111.6(15) . . ?
F42B C23B C22B 104.0(15) . . ?
C24B C23B C22B 113.2(15) . . ?
F44B C24B F45B 113(2) . . ?
F44B C24B F43B 110.7(18) . . ?
F45B C24B F43B 102.0(17) . . ?
F44B C24B C23B 109.3(17) . . ?
F45B C24B C23B 111.7(17) . . ?
F43B C24B C23B 110.1(18) . . ?
C25 O7 Na3 174.1(6) . . ?
C25 O8 Na1 128.8(5) . 1_545 ?
C25 O8 Na4 130.5(5) . . ?
Na1 O8 Na4 95.9(2) 1_545 . ?
O8 C25 O7 128.0(8) . . ?
O8 C25 C26 120.4(12) . . ?
O7 C25 C26 111.6(12) . . ?
O8 C25 C26B 115.1(9) . . ?
O7 C25 C26B 117.0(10) . . ?
F47 C26 F46 107.0(17) . . ?
F47 C26 C27 107.2(18) . . ?
F46 C26 C27 109.3(17) . . ?
F47 C26 C25 109(2) . . ?
F46 C26 C25 109(2) . . ?
C27 C26 C25 115.2(17) . . ?
F49 C27 F48 109.2(16) . . ?
F49 C27 C26 107.4(17) . . ?
F48 C27 C26 105.7(16) . . ?
F49 C27 C28 109.8(16) . . ?
F48 C27 C28 107.7(16) . . ?
C26 C27 C28 116.8(15) . . ?
F51 C28 F50 108.9(17) . . ?
F51 C28 C27 109.3(16) . . ?
F50 C28 C27 109.1(17) . . ?
F51 C28 C29 107.4(16) . . ?
F50 C28 C29 108.4(17) . . ?
C27 C28 C29 113.5(14) . . ?
F52 C29 F53 108.5(17) . . ?
F52 C29 C30 111.9(17) . . ?
F53 C29 C30 107.1(16) . . ?
F52 C29 C28 109.6(16) . . ?
F53 C29 C28 107.5(16) . . ?
C30 C29 C28 112.0(14) . . ?
F54 C30 F55 107.4(18) . . ?
F54 C30 C31 112.2(18) . . ?
F55 C30 C31 104.6(17) . . ?
F54 C30 C29 111.6(17) . . ?
F55 C30 C29 105.5(17) . . ?
C31 C30 C29 114.8(15) . . ?
F57 C31 F56 107.1(18) . . ?
F57 C31 C30 107.1(18) . . ?
F56 C31 C30 110.2(18) . . ?
F57 C31 C32 108.3(18) . . ?
F56 C31 C32 107.1(18) . . ?
C30 C31 C32 116.6(17) . . ?
F59 C32 F58 108(2) . . ?
F59 C32 F60 111(2) . . ?
F58 C32 F60 109(2) . . ?
F59 C32 C31 111(2) . . ?
F58 C32 C31 109(2) . . ?
F60 C32 C31 109(2) . . ?
C26 F46 Na1 113.8(19) . 1_545 ?
F47B C26B F46B 105.6(11) . . ?
F47B C26B C27B 111.1(13) . . ?
F46B C26B C27B 107.2(11) . . ?
F47B C26B C25 110.5(15) . . ?
F46B C26B C25 109.0(14) . . ?
C27B C26B C25 113.1(12) . . ?
F48B C27B F49B 107.2(11) . . ?
F48B C27B C26B 109.9(12) . . ?
F49B C27B C26B 106.3(12) . . ?
F48B C27B C28B 109.2(11) . . ?
F49B C27B C28B 108.8(12) . . ?
C26B C27B C28B 115.1(11) . . ?
F51B C28B F50B 109.3(12) . . ?
F51B C28B C27B 109.0(12) . . ?
F50B C28B C27B 107.6(12) . . ?
F51B C28B C29B 108.9(12) . . ?
F50B C28B C29B 108.2(12) . . ?
C27B C28B C29B 113.7(11) . . ?
F53B C29B F52B 109.4(12) . . ?
F53B C29B C30B 109.6(12) . . ?
F52B C29B C30B 106.8(12) . . ?
F53B C29B C28B 108.7(12) . . ?
F52B C29B C28B 108.1(12) . . ?
C30B C29B C28B 114.2(11) . . ?
F54B C30B F55B 108.1(12) . . ?
F54B C30B C31B 106.7(12) . . ?
F55B C30B C31B 108.9(13) . . ?
F54B C30B C29B 107.6(12) . . ?
F55B C30B C29B 110.6(12) . . ?
C31B C30B C29B 114.7(12) . . ?
F57B C31B F56B 107.0(13) . . ?
F57B C31B C30B 110.9(13) . . ?
F56B C31B C30B 108.0(13) . . ?
F57B C31B C32B 110.3(14) . . ?
F56B C31B C32B 105.3(14) . . ?
C30B C31B C32B 114.8(13) . . ?
F59B C32B F58B 110.0(19) . . ?
F59B C32B F60B 109.2(18) . . ?
F58B C32B F60B 108.8(18) . . ?
F59B C32B C31B 113.0(17) . . ?
F58B C32B C31B 107.0(17) . . ?
F60B C32B C31B 108.6(17) . . ?
O3 Na1 O2 138.8(3) . . ?
O3 Na1 O8 114.2(3) . 1_565 ?
O2 Na1 O8 106.6(2) . 1_565 ?
O3 Na1 OW7 89.5(2) . 1_565 ?
O2 Na1 OW7 98.5(2) . 1_565 ?
O8 Na1 OW7 87.2(2) 1_565 1_565 ?
O3 Na1 F2 81.3(4) . . ?
O2 Na1 F2 64.6(5) . . ?
O8 Na1 F2 136.7(5) 1_565 . ?
OW7 Na1 F2 135.0(5) 1_565 . ?
O3 Na1 F46B 107.8(5) . 1_565 ?
O2 Na1 F46B 85.1(4) . 1_565 ?
O8 Na1 F46B 62.9(4) 1_565 1_565 ?
OW7 Na1 F46B 149.4(5) 1_565 1_565 ?
F2 Na1 F46B 73.9(6) . 1_565 ?
O3 Na1 F2B 79.4(7) . . ?
O2 Na1 F2B 64.9(8) . . ?
O8 Na1 F2B 140.6(7) 1_565 . ?
OW7 Na1 F2B 131.2(8) 1_565 . ?
F46B Na1 F2B 77.8(8) 1_565 . ?
O3 Na1 F46 114.1(7) . 1_565 ?
O2 Na1 F46 78.9(6) . 1_565 ?
O8 Na1 F46 63.0(6) 1_565 1_565 ?
OW7 Na1 F46 147.2(7) 1_565 1_565 ?
F2 Na1 F46 73.7(7) . 1_565 ?
O3 Na1 Na4 98.4(2) . 1_565 ?
O2 Na1 Na4 115.77(19) . 1_565 ?
O8 Na1 Na4 43.45(16) 1_565 1_565 ?
OW7 Na1 Na4 45.01(16) 1_565 1_565 ?
F2 Na1 Na4 179.7(4) . 1_565 ?
F46 Na1 Na4 106.4(6) 1_565 1_565 ?
OW3 Na2 OW2 93.1(2) . . ?
OW3 Na2 O4 174.5(2) . . ?
OW2 Na2 O4 88.6(2) . . ?
OW3 Na2 OW5 101.3(2) . . ?
OW2 Na2 OW5 89.8(2) . . ?
O4 Na2 OW5 83.9(2) . . ?
OW3 Na2 OW4 99.2(2) . . ?
OW2 Na2 OW4 167.6(2) . . ?
O4 Na2 OW4 79.0(2) . . ?
OW5 Na2 OW4 89.1(2) . . ?
OW3 Na2 OW1 90.3(2) . . ?
OW2 Na2 OW1 85.5(2) . . ?
O4 Na2 OW1 84.6(2) . . ?
OW5 Na2 OW1 167.7(2) . . ?
OW4 Na2 OW1 93.0(2) . . ?
OW3 Na2 Na3 144.08(19) . . ?
OW2 Na2 Na3 97.17(19) . . ?
O4 Na2 Na3 40.56(15) . . ?
OW5 Na2 Na3 44.66(16) . . ?
OW4 Na2 Na3 73.60(16) . . ?
OW1 Na2 Na3 124.66(18) . . ?
O7 Na3 O4 114.7(3) . . ?
O7 Na3 O5 137.5(3) . . ?
O4 Na3 O5 107.7(2) . . ?
O7 Na3 OW5 87.6(2) . . ?
O4 Na3 OW5 87.4(2) . . ?
O5 Na3 OW5 96.6(2) . . ?
O7 Na3 F32 83.8(6) . . ?
O4 Na3 F32 134.2(6) . . ?
O5 Na3 F32 64.5(7) . . ?
OW5 Na3 F32 136.9(6) . . ?
O7 Na3 F16 113.4(4) . . ?
O4 Na3 F16 63.2(4) . . ?
O5 Na3 F16 83.4(4) . . ?
OW5 Na3 F16 148.7(4) . . ?
F32 Na3 F16 71.0(7) . . ?
O7 Na3 F32B 81.7(6) . . ?
O4 Na3 F32B 139.1(5) . . ?
O5 Na3 F32B 64.3(6) . . ?
OW5 Na3 F32B 132.2(6) . . ?
O7 Na3 F16B 121.4(5) . . ?
O4 Na3 F16B 62.8(4) . . ?
O5 Na3 F16B 76.2(4) . . ?
OW5 Na3 F16B 144.4(5) . . ?
F32B Na3 F16B 76.5(6) . . ?
O7 Na3 Na2 97.1(2) . . ?
O4 Na3 Na2 43.86(16) . . ?
O5 Na3 Na2 115.61(19) . . ?
OW5 Na3 Na2 44.96(16) . . ?
F32 Na3 Na2 178.0(6) . . ?
F16 Na3 Na2 107.0(4) . . ?
F32B Na3 Na2 177.1(5) . . ?
F16B Na3 Na2 106.3(4) . . ?
O7 Na3 H3 106(3) . . ?
O4 Na3 H3 91(3) . . ?
O5 Na3 H3 75(3) . . ?
OW5 Na3 H3 22(3) . . ?
F32 Na3 H3 125(3) . . ?
F16 Na3 H3 139(3) . . ?
F32B Na3 H3 121(3) . . ?
F16B Na3 H3 132(3) . . ?
Na2 Na3 H3 56(3) . . ?
OW10 Na4 OW6 94.1(2) . . ?
OW10 Na4 O8 173.9(2) . . ?
OW6 Na4 O8 88.0(2) . . ?
OW10 Na4 OW9 99.2(2) . . ?
OW6 Na4 OW9 166.4(2) . . ?
O8 Na4 OW9 78.4(2) . . ?
OW10 Na4 OW7 101.7(2) . . ?
OW6 Na4 OW7 90.4(2) . . ?
O8 Na4 OW7 84.0(2) . . ?
OW9 Na4 OW7 89.5(2) . . ?
OW10 Na4 OW8 90.4(2) . . ?
OW6 Na4 OW8 84.4(2) . . ?
O8 Na4 OW8 84.1(2) . . ?
OW9 Na4 OW8 92.8(2) . . ?
OW7 Na4 OW8 167.1(2) . . ?
OW10 Na4 Na1 144.36(19) . 1_545 ?
OW6 Na4 Na1 96.69(17) . 1_545 ?
O8 Na4 Na1 40.63(16) . 1_545 ?
OW9 Na4 Na1 73.86(16) . 1_545 ?
OW7 Na4 Na1 44.53(16) . 1_545 ?
OW8 Na4 Na1 124.35(19) . 1_545 ?
OW10 Na4 H2 89(2) . . ?
OW6 Na4 H2 76(2) . . ?
O8 Na4 H2 97(2) . . ?
OW9 Na4 H2 107(2) . . ?
OW7 Na4 H2 20(2) . . ?
OW8 Na4 H2 160(2) . . ?
Na1 Na4 H2 61(2) 1_545 . ?
Na2 OW2 H4 114(10) . . ?
Na2 OW3 H1 132(8) . . ?
Na3 OW5 Na2 90.4(2) . . ?
Na3 OW5 H3 94(7) . . ?
Na2 OW5 H3 112(7) . . ?
Na3 OW5 H6 120(7) . . ?
Na2 OW5 H6 110(7) . . ?
H3 OW5 H6 125(10) . . ?
Na1 OW7 Na4 90.5(2) 1_545 . ?
Na1 OW7 H2 141(6) 1_545 . ?
Na4 OW7 H2 86(6) . . ?
Na1 OW7 H7 126(6) 1_545 . ?
Na4 OW7 H7 103(6) . . ?
H2 OW7 H7 93(8) . . ?
Na4 OW8 H5 104(7) . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.170


_exptl_crystal_recrystallization_method 'Solvent Layering'
