#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7214711
loop_
_publ_author_name
'Ling, Irene'
'Iyer, K. Swaminathan'
'Bond, Charles S.'
'Sobolev, Alexandre N.'
'Alias, Yatimah'
'Raston, Colin L.'
_publ_section_title
;
 Sodium ion association via bridging water molecules for different charged
 p-phosphonated calix[4]arene bilayers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8541
_journal_paper_doi               10.1039/c2ce26207j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H23 O16 P4, C3 H49 N Na5 O22, 17(H2 O)'
_chemical_formula_sum            'C31 H106 N Na5 O55 P4'
_chemical_formula_weight         1612.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   16.2938(4)
_cell_length_b                   16.3581(3)
_cell_length_c                   16.3290(4)
_cell_measurement_reflns_used    30360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.73
_cell_volume                     4352.26(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62012
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         11226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                9008
_reflns_number_total             11226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26207j.txt
_cod_data_source_block           cmpnd01
_cod_database_code               7214711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0912(3) 0.0229(2) 0.1871(3) 0.0305(8) Uani 1 1 d . . .
H1 H 0.0869 0.0256 0.2389 0.046 Uiso 1 1 calc R . .
C11 C 0.1146(3) 0.0986(3) 0.1567(4) 0.0247(10) Uani 1 1 d . . .
C12 C 0.1771(3) 0.1414(3) 0.1980(3) 0.0237(10) Uani 1 1 d . . .
C13 C 0.2006(3) 0.2188(3) 0.1675(3) 0.0227(10) Uani 1 1 d . . .
H13 H 0.2411 0.2499 0.1954 0.027 Uiso 1 1 calc R . .
C14 C 0.1642(3) 0.2499(3) 0.0962(3) 0.0229(9) Uani 1 1 d . . .
C15 C 0.1034(3) 0.2050(3) 0.0587(3) 0.0233(9) Uani 1 1 d . . .
H15 H 0.0793 0.2257 0.0100 0.028 Uiso 1 1 calc R . .
C16 C 0.0754(3) 0.1289(3) 0.0900(3) 0.0211(9) Uani 1 1 d . . .
P1 P 0.19626(8) 0.34736(8) 0.05536(8) 0.0252(2) Uani 1 1 d . . .
O11 O 0.2052(5) 0.4057(3) 0.1251(3) 0.070(2) Uani 1 1 d . . .
H11 H 0.2204 0.4521 0.1070 0.106 Uiso 0.50 1 calc PR . .
O12 O 0.2802(4) 0.3340(4) 0.0139(5) 0.076(2) Uani 1 1 d . . .
H12 H 0.2761 0.3434 -0.0371 0.113 Uiso 0.50 1 calc PR . .
O13 O 0.1358(4) 0.3734(3) -0.0083(4) 0.0621(17) Uani 1 1 d . . .
C1 C 0.2187(3) 0.1085(3) 0.2734(3) 0.0238(9) Uani 1 1 d . . .
H1B H 0.2772 0.1250 0.2723 0.029 Uiso 1 1 calc R . .
H1C H 0.2168 0.0481 0.2719 0.029 Uiso 1 1 calc R . .
O2 O 0.0776(2) 0.0338(2) 0.3463(2) 0.0271(8) Uani 1 1 d . . .
H2 H 0.0366 0.0161 0.3731 0.041 Uiso 0.50 1 calc PR . .
C21 C 0.1114(3) 0.0978(3) 0.3864(3) 0.0237(10) Uani 1 1 d . . .
C22 C 0.0760(3) 0.1239(3) 0.4590(3) 0.0239(10) Uani 1 1 d . . .
C23 C 0.1099(3) 0.1932(3) 0.4977(3) 0.0234(10) Uani 1 1 d . . .
H23 H 0.0868 0.2122 0.5475 0.028 Uiso 1 1 calc R . .
C24 C 0.1776(3) 0.2346(3) 0.4635(3) 0.0228(9) Uani 1 1 d . . .
C25 C 0.2114(3) 0.2050(3) 0.3936(3) 0.0236(10) Uani 1 1 d . . .
H25 H 0.2581 0.2318 0.3713 0.028 Uiso 1 1 calc R . .
C26 C 0.1806(3) 0.1379(3) 0.3541(3) 0.0240(10) Uani 1 1 d . . .
P2 P 0.21747(10) 0.32625(8) 0.51307(9) 0.0274(3) Uani 1 1 d . . .
O21 O 0.2265(3) 0.3912(3) 0.4478(3) 0.0350(9) Uani 1 1 d . . .
H21 H 0.2449 0.4349 0.4693 0.052 Uiso 0.50 1 calc PR . .
O22 O 0.3032(3) 0.3047(3) 0.5478(3) 0.0414(9) Uani 1 1 d . . .
H22 H 0.3386 0.3379 0.5288 0.062 Uiso 0.50 1 calc PR . .
O23 O 0.1579(3) 0.3499(3) 0.5810(3) 0.0388(10) Uani 1 1 d . . .
C2 C 0.0000 0.0851(4) 0.4942(4) 0.0223(14) Uani 1 2 d S . .
H2A H 0.0000 0.0259 0.4818 0.027 Uiso 1 2 calc SR . .
H2B H 0.0000 0.0917 0.5545 0.027 Uiso 1 2 calc SR . .
C3 C 0.0000 0.0886(4) 0.0537(5) 0.0229(13) Uani 1 2 d S . .
H3A H 0.0000 0.0295 0.0665 0.028 Uiso 1 2 calc SR . .
H3B H 0.0000 0.0951 -0.0066 0.028 Uiso 1 2 calc SR . .
Na1 Na 0.0000 0.5724(2) 0.1628(3) 0.0455(9) Uani 1 2 d S . .
Na2 Na 0.15813(17) 0.55882(15) 0.29449(15) 0.0370(5) Uani 1 1 d . . .
Na3 Na 0.36054(15) 0.48928(16) 0.28537(16) 0.0367(5) Uani 1 1 d . . .
O01 O 0.0000 0.4895(4) 0.2795(6) 0.0548(17) Uani 1 2 d S . .
N01 N 0.0000 0.3550(5) 0.3097(5) 0.0370(17) Uani 1 2 d S . .
C01 C 0.0000 0.4162(6) 0.2600(7) 0.051(2) Uani 1 2 d S . .
H01 H 0.0000 0.4040 0.2031 0.061 Uiso 1 2 calc SR . .
C02 C 0.0000 0.2661(5) 0.2832(7) 0.0390(17) Uani 1 2 d S . .
H021 H 0.0000 0.2622 0.2245 0.058 Uiso 1 2 d S . .
H022 H 0.0480 0.2394 0.3044 0.058 Uiso 1 1 d . . .
C03 C 0.0000 0.3710(6) 0.3978(6) 0.044(2) Uani 1 2 d S . .
H031 H 0.0000 0.4293 0.4048 0.066 Uiso 1 2 d S . .
H032 H 0.0491 0.3489 0.4217 0.066 Uiso 1 1 d . . .
O01W O 0.0316(6) 0.6764(6) 0.0739(7) 0.048(2) Uani 0.50 1 d P . .
H01A H 0.0109 0.7208 0.0912 0.072 Uiso 0.50 1 d P . .
H01B H 0.0117 0.6660 0.0269 0.072 Uiso 0.50 1 d P . .
O02W O 0.0000 0.4713(4) 0.0618(5) 0.0419(14) Uani 1 2 d S . .
H02A H 0.0419 0.4461 0.0439 0.050 Uiso 1 1 d . . .
O03W O 0.1452(3) 0.5611(3) 0.1522(3) 0.0393(10) Uani 1 1 d . . .
H03A H 0.1636 0.5100 0.1255 0.047 Uiso 1 1 calc R . .
H03B H 0.1714 0.6093 0.1264 0.047 Uiso 1 1 calc R . .
O04W O 0.0834(4) 0.6830(4) 0.2848(4) 0.0681(18) Uani 1 1 d . . .
H04A H 0.1063 0.7152 0.2510 0.082 Uiso 1 1 d . . .
H04B H 0.0937 0.7055 0.3306 0.082 Uiso 1 1 d . . .
O05W O 0.1478(2) 0.5389(2) 0.4350(2) 0.0291(8) Uani 1 1 d . . .
H05A H 0.1688 0.4930 0.4474 0.035 Uiso 1 1 d . . .
H05B H 0.1727 0.5770 0.4602 0.035 Uiso 1 1 d . . .
O06W O 0.2235(3) 0.4321(2) 0.2843(3) 0.0378(9) Uani 1 1 d . . .
H06A H 0.2138 0.4040 0.2415 0.045 Uiso 1 1 d . . .
H06B H 0.2195 0.4000 0.3251 0.045 Uiso 1 1 d . . .
O07W O 0.2922(3) 0.6156(3) 0.3220(3) 0.0415(10) Uani 1 1 d . . .
H07A H 0.2985 0.6294 0.3718 0.050 Uiso 1 1 d . . .
H07B H 0.3037 0.6556 0.2908 0.050 Uiso 1 1 d . . .
O08W O 0.4132(7) 0.3520(6) 0.2690(8) 0.113(4) Uani 1 1 d . . .
H08A H 0.4652 0.3548 0.2676 0.135 Uiso 1 1 d . . .
H08B H 0.3978 0.3215 0.3083 0.135 Uiso 1 1 d . . .
O09W O 0.3732(3) 0.4696(3) 0.4275(3) 0.0378(10) Uani 1 1 d . . .
H09A H 0.3348 0.4389 0.4448 0.045 Uiso 1 1 d . . .
H09B H 0.3684 0.5174 0.4472 0.045 Uiso 1 1 d . . .
O10W O 0.5000 0.5526(4) 0.2755(4) 0.0361(13) Uani 1 2 d S . .
H10A H 0.5000 0.5873 0.3143 0.043 Uiso 1 2 d S . .
H10B H 0.5000 0.5730 0.2277 0.043 Uiso 1 2 d S . .
O11W O 0.3570(3) 0.4933(3) 0.1426(3) 0.0406(10) Uani 1 1 d . . .
H11A H 0.3168 0.4648 0.1258 0.061 Uiso 1 1 d . . .
H11B H 0.3519 0.5413 0.1233 0.061 Uiso 1 1 d . . .
O12W O 0.1567(8) 0.7851(5) 0.1769(7) 0.116(4) Uani 1 1 d . . .
H12A H 0.1714 0.7585 0.1346 0.174 Uiso 1 1 d . . .
H12B H 0.1119 0.8095 0.1660 0.174 Uiso 1 1 d . . .
O13W O 0.1521(5) 0.2620(4) 0.7176(4) 0.0611(15) Uani 1 1 d . . .
H13A H 0.2012 0.2446 0.7153 0.092 Uiso 1 1 d . . .
H13B H 0.1448 0.2924 0.6760 0.092 Uiso 1 1 d . . .
O14W O 0.3824(6) 0.2436(6) -0.0632(6) 0.088(2) Uani 1 1 d . . .
H14A H 0.3456 0.2718 -0.0396 0.132 Uiso 1 1 d . . .
H14B H 0.4265 0.2515 -0.0365 0.132 Uiso 1 1 d . . .
O15W O 0.4125(6) 0.2840(7) 0.4242(8) 0.111(3) Uani 1 1 d . . .
H15A H 0.3751 0.2868 0.4604 0.167 Uiso 1 1 d . . .
H15B H 0.4434 0.3252 0.4316 0.167 Uiso 1 1 d . . .
O16W O 0.4014(5) 0.2821(7) 0.1203(6) 0.099(3) Uani 1 1 d . . .
H16A H 0.4024 0.3081 0.1653 0.149 Uiso 1 1 d . . .
H16B H 0.3632 0.3023 0.0911 0.149 Uiso 1 1 d . . .
O17W O 0.0000 0.8730(7) 0.1395(13) 0.150(8) Uani 1 2 d S . .
H17A H 0.0422 0.9019 0.1495 0.225 Uiso 1 1 d . . .
O18W O 0.0000 0.5860(3) -0.0367(3) 0.0221(10) Uani 1 2 d S . .
H18A H 0.0420 0.5605 -0.0540 0.033 Uiso 1 1 d . . .
O19W O 0.0000 0.3361(4) -0.0982(4) 0.0381(14) Uani 1 2 d S . .
H19A H 0.0421 0.3477 -0.0698 0.057 Uiso 1 1 d . . .
O20W O 0.0000 0.2249(8) 0.7859(9) 0.090(3) Uani 1 2 d S . .
H20A H 0.0418 0.2390 0.7581 0.136 Uiso 1 1 d . . .
O21W O 0.0000 0.3869(6) 0.6162(5) 0.059(2) Uani 1 2 d S . .
H21A H 0.0417 0.3627 0.5966 0.089 Uiso 1 1 d . . .
O22W O 0.5000 0.2731(3) 0.0164(4) 0.0275(10) Uani 1 2 d S . .
H22A H 0.4574 0.2768 0.0463 0.041 Uiso 1 1 d . . .
O23W O 0.5000 0.4131(6) -0.0070(6) 0.0364(18) Uiso 0.675(13) 2 d SP A 1
H23A H 0.4578 0.4325 -0.0306 0.055 Uiso 0.67 1 d P A 1
O23A O 0.5000 0.4444(12) -0.0689(13) 0.0364(18) Uiso 0.325(13) 2 d SP A 2
H23B H 0.4487 0.4465 -0.0596 0.055 Uiso 0.16 1 d P A 2
H23C H 0.5088 0.4638 -0.1164 0.055 Uiso 0.16 1 d P A 2
O24W O 0.5000 0.4608(4) 0.1248(4) 0.0369(14) Uani 1 2 d S . .
H24A H 0.4576 0.4875 0.1392 0.055 Uiso 1 1 d . . .
O25W O 0.1872(14) -0.0031(14) 0.5976(13) 0.102(5) Uiso 0.50 1 d P . .
H25A H 0.1874 0.0283 0.5561 0.153 Uiso 0.50 1 d P . .
H25B H 0.2280 -0.0353 0.5939 0.153 Uiso 0.50 1 d P . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 O1 H1 109.5 . .
C16 C11 O1 119.0(5) . .
C16 C11 C12 123.0(5) . .
O1 C11 C12 118.0(5) . .
C11 C12 C13 118.1(5) . .
C11 C12 C1 122.8(4) . .
C13 C12 C1 119.1(5) . .
C14 C13 C12 120.2(5) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 118.7(5) . .
C15 C14 P1 121.0(4) . .
C13 C14 P1 120.3(4) . .
C14 C15 C16 122.6(5) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C11 C16 C15 117.2(5) . .
C11 C16 C3 122.5(5) . .
C15 C16 C3 120.1(5) . .
O11 P1 O13 114.4(4) . .
O11 P1 O12 109.7(5) . .
O13 P1 O12 108.7(4) . .
O11 P1 C14 108.2(3) . .
O13 P1 C14 108.5(3) . .
O12 P1 C14 107.1(3) . .
P1 O11 H11 109.5 . .
P1 O12 H12 109.5 . .
C12 C1 C26 114.1(4) . .
C12 C1 H1B 108.7 . .
C26 C1 H1B 108.7 . .
C12 C1 H1C 108.7 . .
C26 C1 H1C 108.7 . .
H1B C1 H1C 107.6 . .
C21 O2 H2 109.5 . .
O2 C21 C22 118.9(5) . .
O2 C21 C26 120.3(5) . .
C22 C21 C26 120.7(5) . .
C21 C22 C23 117.9(5) . .
C21 C22 C2 122.6(5) . .
C23 C22 C2 119.3(5) . .
C24 C23 C22 121.1(5) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C25 C24 C23 118.6(5) . .
C25 C24 P2 121.5(4) . .
C23 C24 P2 119.9(4) . .
C24 C25 C26 122.2(5) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C25 C26 C21 119.4(5) . .
C25 C26 C1 120.5(5) . .
C21 C26 C1 120.1(5) . .
O21 P2 O23 113.4(3) . .
O21 P2 O22 109.2(3) . .
O23 P2 O22 111.5(3) . .
O21 P2 C24 107.4(2) . .
O23 P2 C24 107.8(3) . .
O22 P2 C24 107.3(2) . .
P2 O21 H21 109.5 . .
P2 O22 H22 109.5 . .
C22 C2 C22 110.7(5) 4 .
C22 C2 H2A 109.5 4 .
C22 C2 H2A 109.5 . .
C22 C2 H2B 109.5 4 .
C22 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C16 C3 C16 108.4(6) . 4
C16 C3 H3A 110.0 . .
C16 C3 H3A 110.0 4 .
C16 C3 H3B 110.0 . .
C16 C3 H3B 110.0 4 .
H3A C3 H3B 108.4 . .
O01W Na1 O01W 26.0(5) . 4
O01W Na1 O02W 94.5(4) . .
O01W Na1 O02W 94.5(4) 4 .
O01W Na1 O01 160.9(3) . .
O01W Na1 O01 160.9(3) 4 .
O02W Na1 O01 99.5(3) . .
O01W Na1 O03W 77.8(3) . .
O01W Na1 O03W 103.6(3) 4 .
O02W Na1 O03W 83.92(16) . .
O01 Na1 O03W 90.82(14) . .
O01W Na1 O03W 103.6(3) . 4
O01W Na1 O03W 77.8(3) 4 4
O02W Na1 O03W 83.92(16) . 4
O01 Na1 O03W 90.82(14) . 4
O03W Na1 O03W 167.8(3) . 4
O01W Na1 C01 164.5(3) . .
O01W Na1 C01 164.5(3) 4 .
O02W Na1 C01 76.8(3) . .
O01 Na1 C01 22.7(3) . .
O03W Na1 C01 88.43(15) . .
O03W Na1 C01 88.43(15) 4 .
O01W Na1 O04W 82.6(3) . .
O01W Na1 O04W 94.3(3) 4 .
O02W Na1 O04W 153.08(13) . .
O01 Na1 O04W 79.0(2) . .
O03W Na1 O04W 69.29(18) . .
O03W Na1 O04W 122.8(2) 4 .
C01 Na1 O04W 99.2(2) . .
O01W Na1 O04W 94.3(3) . 4
O01W Na1 O04W 82.6(3) 4 4
O02W Na1 O04W 153.08(13) . 4
O01 Na1 O04W 79.0(2) . 4
O03W Na1 O04W 122.8(2) . 4
O03W Na1 O04W 69.29(18) 4 4
C01 Na1 O04W 99.2(2) . 4
O04W Na1 O04W 53.6(3) . 4
O01W Na1 Na2 128.7(3) . 4
O01W Na1 Na2 106.3(3) 4 4
O02W Na1 Na2 113.88(14) . 4
O01 Na1 Na2 55.99(11) . 4
O03W Na1 Na2 143.41(19) . 4
O03W Na1 Na2 43.91(12) 4 4
C01 Na1 Na2 66.83(15) . 4
O04W Na1 Na2 87.82(17) . 4
O04W Na1 Na2 43.26(12) 4 4
O01W Na1 Na2 106.3(3) . .
O01W Na1 Na2 128.7(3) 4 .
O02W Na1 Na2 113.88(14) . .
O01 Na1 Na2 55.99(11) . .
O03W Na1 Na2 43.91(12) . .
O03W Na1 Na2 143.41(19) 4 .
C01 Na1 Na2 66.83(15) . .
O04W Na1 Na2 43.26(12) . .
O04W Na1 Na2 87.82(17) 4 .
Na2 Na1 Na2 99.99(14) 4 .
O05W Na2 O03W 168.2(2) . .
O05W Na2 O06W 88.80(18) . .
O03W Na2 O06W 89.1(2) . .
O05W Na2 O04W 98.5(2) . .
O03W Na2 O04W 82.7(2) . .
O06W Na2 O04W 171.3(3) . .
O05W Na2 O07W 86.33(17) . .
O03W Na2 O07W 105.10(18) . .
O06W Na2 O07W 86.69(18) . .
O04W Na2 O07W 98.5(3) . .
O05W Na2 O01 87.9(2) . .
O03W Na2 O01 80.7(2) . .
O06W Na2 O01 93.06(19) . .
O04W Na2 O01 82.5(2) . .
O07W Na2 O01 174.2(2) . .
O05W Na2 Na1 125.81(15) . .
O03W Na2 Na1 45.01(14) . .
O06W Na2 Na1 111.22(16) . .
O04W Na2 Na1 60.5(2) . .
O07W Na2 Na1 141.83(16) . .
O01 Na2 Na1 43.32(19) . .
O05W Na2 Na3 93.73(13) . .
O03W Na2 Na3 92.75(15) . .
O06W Na2 Na3 43.74(12) . .
O04W Na2 Na3 139.5(2) . .
O07W Na2 Na3 43.87(13) . .
O01 Na2 Na3 136.62(16) . .
Na1 Na2 Na3 135.86(11) . .
O11W Na3 O09W 172.8(2) . .
O11W Na3 O08W 85.7(3) . .
O09W Na3 O08W 87.2(3) . .
O11W Na3 O06W 88.91(19) . .
O09W Na3 O06W 91.99(18) . .
O08W Na3 O06W 88.1(3) . .
O11W Na3 O07W 102.2(2) . .
O09W Na3 O07W 85.05(18) . .
O08W Na3 O07W 169.2(4) . .
O06W Na3 O07W 84.68(18) . .
O11W Na3 O10W 86.9(2) . .
O09W Na3 O10W 92.3(2) . .
O08W Na3 O10W 93.2(3) . .
O06W Na3 O10W 175.5(2) . .
O07W Na3 O10W 94.6(2) . .
O11W Na3 Na2 90.59(16) . .
O09W Na3 Na2 94.89(14) . .
O08W Na3 Na2 129.9(3) . .
O06W Na3 Na2 41.85(11) . .
O07W Na3 Na2 43.72(14) . .
O10W Na3 Na2 136.51(17) . .
C01 O01 Na1 110.6(8) . .
C01 O01 Na2 114.21(14) . 4
Na1 O01 Na2 80.69(18) . 4
C01 O01 Na2 114.21(14) . .
Na1 O01 Na2 80.69(18) . .
Na2 O01 Na2 131.5(3) 4 .
C01 N01 C03 118.8(9) . .
C01 N01 C02 124.4(9) . .
C03 N01 C02 116.8(7) . .
O01 C01 N01 126.1(11) . .
O01 C01 Na1 46.7(6) . .
N01 C01 Na1 172.8(8) . .
O01 C01 H01 116.9 . .
N01 C01 H01 116.9 . .
Na1 C01 H01 70.2 . .
N01 C02 H021 110.3 . .
N01 C02 H022 109.5 . .
H021 C02 H022 109.2 . .
N01 C03 H031 107.2 . .
N01 C03 H032 109.4 . .
H031 C03 H032 109.0 . .
O01W O01W Na1 77.0(2) 4 .
O01W O01W H01A 66.5 4 .
Na1 O01W H01A 109.5 . .
O01W O01W H01B 67.5 4 .
Na1 O01W H01B 109.6 . .
H01A O01W H01B 108.6 . .
Na1 O02W H02A 125.9 . .
Na2 O03W Na1 91.1(2) . .
Na2 O03W H03A 113.5 . .
Na1 O03W H03A 113.5 . .
Na2 O03W H03B 113.5 . .
Na1 O03W H03B 113.5 . .
H03A O03W H03B 110.8 . .
Na2 O04W Na1 76.2(2) . .
Na2 O04W H04A 110.4 . .
Na1 O04W H04A 98.1 . .
Na2 O04W H04B 102.2 . .
Na1 O04W H04B 158.6 . .
H04A O04W H04B 102.3 . .
Na2 O05W H05A 109.3 . .
Na2 O05W H05B 109.9 . .
H05A O05W H05B 109.9 . .
Na2 O06W Na3 94.41(17) . .
Na2 O06W H06A 116.9 . .
Na3 O06W H06A 112.7 . .
Na2 O06W H06B 117.2 . .
Na3 O06W H06B 107.6 . .
H06A O06W H06B 107.3 . .
Na2 O07W Na3 92.41(18) . .
Na2 O07W H07A 112.9 . .
Na3 O07W H07A 114.0 . .
Na2 O07W H07B 112.7 . .
Na3 O07W H07B 114.0 . .
H07A O07W H07B 109.9 . .
Na3 O08W H08A 107.8 . .
Na3 O08W H08B 110.9 . .
H08A O08W H08B 110.3 . .
Na3 O09W H09A 110.1 . .
Na3 O09W H09B 103.9 . .
H09A O09W H09B 110.4 . .
Na3 O10W Na3 130.5(3) 4_655 .
Na3 O10W H10A 103.2 4_655 .
Na3 O10W H10A 103.2 . .
Na3 O10W H10B 102.8 4_655 .
Na3 O10W H10B 102.8 . .
H10A O10W H10B 115.1 . .
Na3 O11W H11A 109.1 . .
Na3 O11W H11B 113.6 . .
H11A O11W H11B 108.1 . .
H12A O12W H12B 108.2 . .
H13A O13W H13B 107.0 . .
H14A O14W H14B 106.3 . .
H15A O15W H15B 106.5 . .
H16A O16W H16B 107.7 . .
H23A O23W H23B 15.4 . .
H23A O23A H23B 34.7 . .
H23A O23A H23C 143.0 . .
H23B O23A H23C 108.3 . .
H25A O25W H25B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.387(6) .
O1 H1 0.8500 .
C11 C16 1.357(8) .
C11 C12 1.407(8) .
C12 C13 1.414(7) .
C12 C1 1.505(7) .
C13 C14 1.402(8) .
C13 H13 0.9500 .
C14 C15 1.377(8) .
C14 P1 1.805(5) .
C15 C16 1.420(7) .
C15 H15 0.9500 .
C16 C3 1.515(6) .
P1 O11 1.493(6) .
P1 O13 1.495(5) .
P1 O12 1.542(6) .
O11 H11 0.8500 .
O12 H12 0.8500 .
C1 C26 1.534(7) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
O2 C21 1.353(6) .
O2 H2 0.8500 .
C21 C22 1.385(8) .
C21 C26 1.407(8) .
C22 C23 1.410(7) .
C22 C2 1.506(6) .
C23 C24 1.410(7) .
C23 H23 0.9500 .
C24 C25 1.357(8) .
C24 P2 1.823(5) .
C25 C26 1.369(8) .
C25 H25 0.9500 .
P2 O21 1.513(4) .
P2 O23 1.524(5) .
P2 O22 1.548(5) .
O21 H21 0.8500 .
O22 H22 0.8500 .
C2 C22 1.506(6) 4
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C16 1.515(6) 4
C3 H3A 0.9900 .
C3 H3B 0.9900 .
Na1 O01W 2.296(11) .
Na1 O01W 2.296(11) 4
Na1 O02W 2.335(9) .
Na1 O01 2.339(9) .
Na1 O03W 2.379(5) .
Na1 O03W 2.379(5) 4
Na1 C01 3.008(10) .
Na1 O04W 3.015(9) .
Na1 O04W 3.015(9) 4
Na1 Na2 3.364(4) 4
Na1 Na2 3.364(4) .
Na2 O05W 2.323(5) .
Na2 O03W 2.333(5) .
Na2 O06W 2.337(5) .
Na2 O04W 2.373(6) .
Na2 O07W 2.415(6) .
Na2 O01 2.826(4) .
Na2 Na3 3.492(4) .
Na3 O11W 2.332(5) .
Na3 O09W 2.352(5) .
Na3 O08W 2.419(8) .
Na3 O06W 2.421(5) .
Na3 O07W 2.422(5) .
Na3 O10W 2.503(4) .
O01 C01 1.241(13) .
O01 Na2 2.826(4) 4
N01 C01 1.288(12) .
N01 C03 1.463(14) .
N01 C02 1.518(12) .
C01 H01 0.9500 .
C02 H021 0.9601 .
C02 H022 0.9599 .
C03 H031 0.9599 .
C03 H032 0.9599 .
O01W O01W 1.031(19) 4
O01W H01A 0.8500 .
O01W H01B 0.8501 .
O02W H02A 0.8500 .
O03W H03A 0.9900 .
O03W H03B 0.9900 .
O04W H04A 0.8501 .
O04W H04B 0.8499 .
O05W H05A 0.8500 .
O05W H05B 0.8500 .
O06W H06A 0.8502 .
O06W H06B 0.8499 .
O07W H07A 0.8500 .
O07W H07B 0.8501 .
O08W H08A 0.8501 .
O08W H08B 0.8500 .
O09W H09A 0.8499 .
O09W H09B 0.8500 .
O10W Na3 2.503(4) 4_655
O10W H10A 0.8499 .
O10W H10B 0.8502 .
O11W H11A 0.8501 .
O11W H11B 0.8501 .
O12W H12A 0.8502 .
O12W H12B 0.8500 .
O13W H13A 0.8499 .
O13W H13B 0.8501 .
O14W H14A 0.8499 .
O14W H14B 0.8499 .
O15W H15A 0.8499 .
O15W H15B 0.8499 .
O16W H16A 0.8499 .
O16W H16B 0.8502 .
O17W H17A 0.8500 .
O18W H18A 0.8501 .
O19W H19A 0.8500 .
O20W H20A 0.8501 .
O21W H21A 0.8500 .
O22W H22A 0.8500 .
O23W H23A 0.8501 .
O23W H23B 1.3160 .
O23A H23A 0.9497 .
O23A H23B 0.8500 .
O23A H23C 0.8501 .
O24W H24A 0.8500 .
O25W H25A 0.8501 .
O25W H25B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.85 1.76 2.614(6) 178.5 .
O2 H2 O2 0.85 1.93 2.529(8) 126.1 4
O11 H11 O03W 0.85 2.29 2.759(9) 115.3 .
O11 H11 O11W 0.85 2.40 2.872(9) 115.8 .
O12 H12 O07W 0.85 2.64 3.449(10) 159.0 2_564
O21 H21 O09W 0.85 2.27 2.732(6) 114.2 .
O22 H22 O01W 0.85 2.25 2.742(11) 116.8 2_565
O22 H22 O15W 0.85 2.27 2.712(13) 112.7 .
O01W H01A O17W 0.85 2.62 3.428(17) 160.1 .
O01W H01B O18W 0.85 1.68 2.390(12) 139.2 .
O01W H01B O15W 0.85 2.24 2.686(18) 113.0 2_564
O01W H01B O15W 0.85 2.47 3.187(16) 142.8 3_464
O02W H02A O13 0.85 2.12 2.961(9) 172.7 .
O03W H03A O11 0.99 1.84 2.759(9) 154.0 .
O03W H03B O22 0.99 1.95 2.903(6) 161.1 2_564
O04W H04A O12W 0.85 1.86 2.707(10) 179.6 .
O04W H04B O14W 0.85 1.96 2.813(13) 179.4 2_565
O05W H05A O21 0.85 1.91 2.743(6) 165.5 .
O05W H05B O12 0.85 1.86 2.712(6) 175.2 2_565
O06W H06A O11 0.85 1.91 2.652(7) 145.6 .
O06W H06B O21 0.85 2.01 2.753(6) 145.1 .
O07W H07A O13 0.85 2.23 3.015(9) 153.0 2_565
O07W H07B O13W 0.85 1.94 2.783(8) 170.4 2_564
O08W H08A O08W 0.85 1.98 2.83(2) 175.0 4_655
O08W H08B O15W 0.85 2.01 2.768(19) 148.9 .
O09W H09A O21 0.85 1.93 2.732(6) 156.9 .
O09W H09B O13 0.85 1.93 2.779(7) 176.7 2_565
O10W H10A O19W 0.85 1.90 2.751(9) 179.4 2_565
O10W H10B O21W 0.85 1.93 2.783(9) 176.7 2_564
O11W H11A O11 0.85 2.06 2.872(9) 160.1 .
O11W H11B O23 0.85 1.92 2.766(6) 178.9 2_564
O12W H12A O22 0.85 1.80 2.652(11) 175.2 2_564
O12W H12B O17W 0.85 2.14 2.992(14) 178.9 .
O13W H13A O12W 0.85 2.45 3.277(16) 165.5 2_565
O13W H13B O23 0.85 1.83 2.655(7) 164.4 .
O14W H14A O12 0.85 1.71 2.560(12) 173.5 .
O14W H14B O22W 0.85 1.52 2.365(10) 173.5 .
O14W H14B O16W 0.85 2.64 3.078(14) 113.3 .
O15W H15A O22 0.85 1.87 2.712(13) 171.1 .
O15W H15B O18W 0.85 1.80 2.639(11) 170.5 2_565
O15W H15B O09W 0.85 2.63 3.103(12) 116.9 .
O16W H16A O08W 0.85 1.85 2.691(15) 171.7 .
O16W H16B O12 0.85 1.92 2.763(11) 171.2 .
O17W H17A O1 0.85 2.22 2.971(12) 147.1 1_565
O18W H18A O09W 0.85 1.50 2.332(5) 166.3 2_564
O19W H19A O13 0.85 1.87 2.723(7) 179.3 .
O20W H20A O13W 0.85 1.95 2.785(10) 166.0 .
O21W H21A O23 0.85 1.92 2.705(5) 152.8 .
O22W H22A O16W 0.85 1.52 2.341(10) 162.1 .
O23W H23A O05W 0.85 1.87 2.704(6) 167.1 2_564
O23A H23B O05W 0.85 1.59 2.424(5) 165.1 2_564
O23A H23C O01 0.85 1.87 2.70(2) 165.8 2_564
O24W H24A O11W 0.85 1.64 2.407(6) 148.3 .
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_4
C16 C11 C12 C13 -1.0(7) . .
O1 C11 C12 C13 -179.5(4) . .
C16 C11 C12 C1 178.2(5) . .
O1 C11 C12 C1 -0.3(7) . .
C11 C12 C13 C14 -2.4(7) . .
C1 C12 C13 C14 178.4(4) . .
C12 C13 C14 C15 2.4(7) . .
C12 C13 C14 P1 -178.1(4) . .
C13 C14 C15 C16 0.8(7) . .
P1 C14 C15 C16 -178.6(4) . .
O1 C11 C16 C15 -177.4(4) . .
C12 C11 C16 C15 4.0(7) . .
O1 C11 C16 C3 8.0(7) . .
C12 C11 C16 C3 -170.6(5) . .
C14 C15 C16 C11 -4.0(7) . .
C14 C15 C16 C3 170.8(5) . .
C15 C14 P1 O11 136.4(5) . .
C13 C14 P1 O11 -43.0(6) . .
C15 C14 P1 O13 11.8(6) . .
C13 C14 P1 O13 -167.6(5) . .
C15 C14 P1 O12 -105.3(5) . .
C13 C14 P1 O12 75.2(6) . .
C11 C12 C1 C26 -94.0(6) . .
C13 C12 C1 C26 85.2(6) . .
O2 C21 C22 C23 -177.0(4) . .
C26 C21 C22 C23 2.1(7) . .
O2 C21 C22 C2 -1.5(7) . .
C26 C21 C22 C2 177.6(5) . .
C21 C22 C23 C24 0.1(7) . .
C2 C22 C23 C24 -175.6(4) . .
C22 C23 C24 C25 -2.1(7) . .
C22 C23 C24 P2 177.7(4) . .
C23 C24 C25 C26 2.0(7) . .
P2 C24 C25 C26 -177.8(4) . .
C24 C25 C26 C21 0.1(8) . .
C24 C25 C26 C1 177.5(5) . .
O2 C21 C26 C25 176.8(5) . .
C22 C21 C26 C25 -2.2(7) . .
O2 C21 C26 C1 -0.6(7) . .
C22 C21 C26 C1 -179.7(5) . .
C12 C1 C26 C25 -94.2(6) . .
C12 C1 C26 C21 83.2(5) . .
C25 C24 P2 O21 48.7(5) . .
C23 C24 P2 O21 -131.1(4) . .
C25 C24 P2 O23 171.2(4) . .
C23 C24 P2 O23 -8.6(5) . .
C25 C24 P2 O22 -68.7(5) . .
C23 C24 P2 O22 111.5(4) . .
C21 C22 C2 C22 -86.7(6) . 4
C23 C22 C2 C22 88.7(6) . 4
C11 C16 C3 C16 94.1(6) . 4
C15 C16 C3 C16 -80.4(7) . 4
O01W Na1 Na2 O05W 138.2(3) . .
O01W Na1 Na2 O05W 123.2(4) 4 .
O02W Na1 Na2 O05W -119.1(2) . .
O01 Na1 Na2 O05W -33.8(3) . .
O03W Na1 Na2 O05W -170.3(3) . .
O03W Na1 Na2 O05W -5.4(4) 4 .
C01 Na1 Na2 O05W -56.6(3) . .
O04W Na1 Na2 O05W 78.6(2) . .
O04W Na1 Na2 O05W 44.4(2) 4 .
Na2 Na1 Na2 O05W 2.7(2) 4 .
O01W Na1 Na2 O03W -51.5(4) . .
O01W Na1 Na2 O03W -66.5(4) 4 .
O02W Na1 Na2 O03W 51.2(3) . .
O01 Na1 Na2 O03W 136.5(3) . .
O03W Na1 Na2 O03W 164.9(5) 4 .
C01 Na1 Na2 O03W 113.7(3) . .
O04W Na1 Na2 O03W -111.1(3) . .
O04W Na1 Na2 O03W -145.3(2) 4 .
Na2 Na1 Na2 O03W 173.0(2) 4 .
O01W Na1 Na2 O06W -117.2(3) . .
O01W Na1 Na2 O06W -132.2(4) 4 .
O02W Na1 Na2 O06W -14.5(3) . .
O01 Na1 Na2 O06W 70.8(3) . .
O03W Na1 Na2 O06W -65.7(2) . .
O03W Na1 Na2 O06W 99.2(4) 4 .
C01 Na1 Na2 O06W 48.0(2) . .
O04W Na1 Na2 O06W -176.8(2) . .
O04W Na1 Na2 O06W 149.01(19) 4 .
Na2 Na1 Na2 O06W 107.32(17) 4 .
O01W Na1 Na2 O04W 59.6(4) . .
O01W Na1 Na2 O04W 44.6(4) 4 .
O02W Na1 Na2 O04W 162.3(3) . .
O01 Na1 Na2 O04W -112.4(3) . .
O03W Na1 Na2 O04W 111.1(3) . .
O03W Na1 Na2 O04W -84.0(4) 4 .
C01 Na1 Na2 O04W -135.2(3) . .
O04W Na1 Na2 O04W -34.21(19) 4 .
Na2 Na1 Na2 O04W -75.9(2) 4 .
O01W Na1 Na2 O07W -4.0(4) . .
O01W Na1 Na2 O07W -19.0(5) 4 .
O02W Na1 Na2 O07W 98.7(3) . .
O01 Na1 Na2 O07W -176.0(3) . .
O03W Na1 Na2 O07W 47.5(3) . .
O03W Na1 Na2 O07W -147.6(4) 4 .
C01 Na1 Na2 O07W 161.2(3) . .
O04W Na1 Na2 O07W -63.6(3) . .
O04W Na1 Na2 O07W -97.8(3) 4 .
Na2 Na1 Na2 O07W -139.5(2) 4 .
O01W Na1 Na2 O01 172.0(4) . .
O01W Na1 Na2 O01 157.0(5) 4 .
O02W Na1 Na2 O01 -85.3(3) . .
O03W Na1 Na2 O01 -136.5(3) . .
O03W Na1 Na2 O01 28.4(4) 4 .
C01 Na1 Na2 O01 -22.8(3) . .
O04W Na1 Na2 O01 112.4(3) . .
O04W Na1 Na2 O01 78.2(2) 4 .
Na2 Na1 Na2 O01 36.5(2) 4 .
O01W Na1 Na2 Na3 -72.6(4) . .
O01W Na1 Na2 Na3 -87.7(4) 4 .
O02W Na1 Na2 Na3 30.0(3) . .
O01 Na1 Na2 Na3 115.4(3) . .
O03W Na1 Na2 Na3 -21.2(2) . .
O03W Na1 Na2 Na3 143.7(3) 4 .
C01 Na1 Na2 Na3 92.5(2) . .
O04W Na1 Na2 Na3 -132.2(2) . .
O04W Na1 Na2 Na3 -166.45(17) 4 .
Na2 Na1 Na2 Na3 151.86(10) 4 .
O05W Na2 Na3 O11W 172.07(18) . .
O03W Na2 Na3 O11W 1.9(2) . .
O06W Na2 Na3 O11W 87.7(2) . .
O04W Na2 Na3 O11W -80.2(4) . .
O07W Na2 Na3 O11W -107.2(2) . .
O01 Na2 Na3 O11W 81.2(3) . .
Na1 Na2 Na3 O11W 16.7(2) . .
O05W Na2 Na3 O09W -3.17(17) . .
O03W Na2 Na3 O09W -173.36(18) . .
O06W Na2 Na3 O09W -87.5(2) . .
O04W Na2 Na3 O09W 104.6(3) . .
O07W Na2 Na3 O09W 77.6(2) . .
O01 Na2 Na3 O09W -94.1(3) . .
Na1 Na2 Na3 O09W -158.56(18) . .
O05W Na2 Na3 O08W 87.2(4) . .
O03W Na2 Na3 O08W -83.0(4) . .
O06W Na2 Na3 O08W 2.9(4) . .
O04W Na2 Na3 O08W -165.0(5) . .
O07W Na2 Na3 O08W 168.0(5) . .
O01 Na2 Na3 O08W -3.7(5) . .
Na1 Na2 Na3 O08W -68.2(4) . .
O05W Na2 Na3 O06W 84.4(2) . .
O03W Na2 Na3 O06W -85.8(2) . .
O04W Na2 Na3 O06W -167.9(4) . .
O07W Na2 Na3 O06W 165.1(3) . .
O01 Na2 Na3 O06W -6.5(3) . .
Na1 Na2 Na3 O06W -71.0(2) . .
O05W Na2 Na3 O07W -80.8(2) . .
O03W Na2 Na3 O07W 109.0(2) . .
O06W Na2 Na3 O07W -165.1(3) . .
O04W Na2 Na3 O07W 27.0(4) . .
O01 Na2 Na3 O07W -171.7(3) . .
Na1 Na2 Na3 O07W 123.8(2) . .
O05W Na2 Na3 O10W -101.8(3) . .
O03W Na2 Na3 O10W 88.0(3) . .
O06W Na2 Na3 O10W 173.9(3) . .
O04W Na2 Na3 O10W 6.0(4) . .
O07W Na2 Na3 O10W -21.0(3) . .
O01 Na2 Na3 O10W 167.4(4) . .
Na1 Na2 Na3 O10W 102.9(3) . .
O01W Na1 O01 C01 -136.6(10) . .
O01W Na1 O01 C01 136.6(10) 4 .
O02W Na1 O01 C01 0.000(2) . .
O03W Na1 O01 C01 -83.97(16) . .
O03W Na1 O01 C01 83.97(16) 4 .
O04W Na1 O01 C01 -152.68(13) . .
O04W Na1 O01 C01 152.68(13) 4 .
Na2 Na1 O01 C01 112.48(13) 4 .
Na2 Na1 O01 C01 -112.48(13) . .
O01W Na1 O01 Na2 110.9(10) . 4
O01W Na1 O01 Na2 24.2(11) 4 4
O02W Na1 O01 Na2 -112.48(13) . 4
O03W Na1 O01 Na2 163.6(2) . 4
O03W Na1 O01 Na2 -28.5(2) 4 4
C01 Na1 O01 Na2 -112.48(13) . 4
O04W Na1 O01 Na2 94.85(19) . 4
O04W Na1 O01 Na2 40.20(17) 4 4
Na2 Na1 O01 Na2 135.0(3) . 4
O01W Na1 O01 Na2 -24.1(11) . .
O01W Na1 O01 Na2 -110.9(10) 4 .
O02W Na1 O01 Na2 112.48(13) . .
O03W Na1 O01 Na2 28.5(2) . .
O03W Na1 O01 Na2 -163.6(2) 4 .
C01 Na1 O01 Na2 112.48(13) . .
O04W Na1 O01 Na2 -40.20(17) . .
O04W Na1 O01 Na2 -94.85(19) 4 .
Na2 Na1 O01 Na2 -135.0(3) 4 .
O05W Na2 O01 C01 -98.4(8) . .
O03W Na2 O01 C01 78.9(8) . .
O06W Na2 O01 C01 -9.7(8) . .
O04W Na2 O01 C01 162.7(8) . .
O07W Na2 O01 C01 -97(2) . .
Na1 Na2 O01 C01 108.5(9) . .
Na3 Na2 O01 C01 -5.2(9) . .
O05W Na2 O01 Na1 153.2(2) . .
O03W Na2 O01 Na1 -29.5(2) . .
O06W Na2 O01 Na1 -118.1(2) . .
O04W Na2 O01 Na1 54.3(3) . .
O07W Na2 O01 Na1 154(2) . .
Na3 Na2 O01 Na1 -113.6(2) . .
O05W Na2 O01 Na2 84.5(4) . 4
O03W Na2 O01 Na2 -98.2(5) . 4
O06W Na2 O01 Na2 173.2(4) . 4
O04W Na2 O01 Na2 -14.4(5) . 4
O07W Na2 O01 Na2 86(2) . 4
Na1 Na2 O01 Na2 -68.6(4) . 4
Na3 Na2 O01 Na2 177.7(2) . 4
Na1 O01 C01 N01 180.000(2) . .
Na2 O01 C01 N01 -91.2(5) 4 .
Na2 O01 C01 N01 91.2(5) . .
Na2 O01 C01 Na1 88.8(5) 4 .
Na2 O01 C01 Na1 -88.8(5) . .
C03 N01 C01 O01 0.000(3) . .
C02 N01 C01 O01 180.000(2) . .
C03 N01 C01 Na1 0.000(14) . .
C02 N01 C01 Na1 180.000(12) . .
O01W Na1 C01 O01 123.0(14) . .
O01W Na1 C01 O01 -123.0(14) 4 .
O02W Na1 C01 O01 180.000(2) . .
O03W Na1 C01 O01 95.88(16) . .
O03W Na1 C01 O01 -95.88(16) 4 .
O04W Na1 C01 O01 27.16(13) . .
O04W Na1 C01 O01 -27.16(13) 4 .
Na2 Na1 C01 O01 -56.43(10) 4 .
Na2 Na1 C01 O01 56.43(10) . .
O01W Na1 C01 N01 123.0(14) . .
O01W Na1 C01 N01 -123.0(14) 4 .
O02W Na1 C01 N01 180.000(12) . .
O01 Na1 C01 N01 0.000(11) . .
O03W Na1 C01 N01 95.88(16) . .
O03W Na1 C01 N01 -95.88(16) 4 .
O04W Na1 C01 N01 27.16(13) . .
O04W Na1 C01 N01 -27.16(13) 4 .
Na2 Na1 C01 N01 -56.43(10) 4 .
Na2 Na1 C01 N01 56.43(10) . .
O02W Na1 O01W O01W 91.04(9) . 4
O01 Na1 O01W O01W -131.8(10) . 4
O03W Na1 O01W O01W 173.82(17) . 4
O03W Na1 O01W O01W 6.23(17) 4 4
C01 Na1 O01W O01W 146.0(14) . 4
O04W Na1 O01W O01W -115.87(14) . 4
O04W Na1 O01W O01W -63.48(14) 4 4
Na2 Na1 O01W O01W -34.6(2) 4 4
Na2 Na1 O01W O01W -152.5(2) . 4
O05W Na2 O03W Na1 42.0(11) . .
O06W Na2 O03W Na1 121.8(2) . .
O04W Na2 O03W Na1 -55.0(2) . .
O07W Na2 O03W Na1 -151.84(19) . .
O01 Na2 O03W Na1 28.6(2) . .
Na3 Na2 O03W Na1 165.43(16) . .
O01W Na1 O03W Na2 129.8(4) . .
O01W Na1 O03W Na2 132.6(4) 4 .
O02W Na1 O03W Na2 -134.2(2) . .
O01 Na1 O03W Na2 -34.8(3) . .
O03W Na1 O03W Na2 -132.5(13) 4 .
C01 Na1 O03W Na2 -57.4(3) . .
O04W Na1 O03W Na2 43.12(17) . .
O04W Na1 O03W Na2 42.6(3) 4 .
Na2 Na1 O03W Na2 -11.6(4) 4 .
O05W Na2 O04W Na1 -126.50(16) . .
O03W Na2 O04W Na1 41.70(15) . .
O06W Na2 O04W Na1 20.1(16) . .
O07W Na2 O04W Na1 145.97(16) . .
O01 Na2 O04W Na1 -39.8(2) . .
Na3 Na2 O04W Na1 127.4(3) . .
O01W Na1 O04W Na2 -123.4(3) . .
O01W Na1 O04W Na2 -146.7(3) 4 .
O02W Na1 O04W Na2 -38.0(6) . .
O01 Na1 O04W Na2 51.34(16) . .
O03W Na1 O04W Na2 -43.78(17) . .
O03W Na1 O04W Na2 135.1(2) 4 .
C01 Na1 O04W Na2 40.99(19) . .
O04W Na1 O04W Na2 135.70(13) 4 .
Na2 Na1 O04W Na2 107.09(18) 4 .
O05W Na2 O06W Na3 -96.66(19) . .
O03W Na2 O06W Na3 94.91(19) . .
O04W Na2 O06W Na3 116.3(15) . .
O07W Na2 O06W Na3 -10.27(18) . .
O01 Na2 O06W Na3 175.5(2) . .
Na1 Na2 O06W Na3 135.05(15) . .
O11W Na3 O06W Na2 -92.1(2) . .
O09W Na3 O06W Na2 95.1(2) . .
O08W Na3 O06W Na2 -177.8(3) . .
O07W Na3 O06W Na2 10.27(18) . .
O10W Na3 O06W Na2 -71(3) . .
O05W Na2 O07W Na3 99.26(17) . .
O03W Na2 O07W Na3 -77.9(2) . .
O06W Na2 O07W Na3 10.24(18) . .
O04W Na2 O07W Na3 -162.7(2) . .
O01 Na2 O07W Na3 98(2) . .
Na1 Na2 O07W Na3 -110.6(2) . .
O11W Na3 O07W Na2 77.82(19) . .
O09W Na3 O07W Na2 -102.38(17) . .
O08W Na3 O07W Na2 -58.4(15) . .
O06W Na3 O07W Na2 -9.91(17) . .
O10W Na3 O07W Na2 165.68(19) . .
O11W Na3 O10W Na3 -100.1(4) . 4_655
O09W Na3 O10W Na3 72.7(4) . 4_655
O08W Na3 O10W Na3 -14.6(5) . 4_655
O06W Na3 O10W Na3 -122(3) . 4_655
O07W Na3 O10W Na3 157.9(3) . 4_655
Na2 Na3 O10W Na3 172.32(17) . 4_655
