# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_cmpnd01
_database_code_depnum_ccdc_archive 'CCDC 892216'
#TrackingRef 'UWA_deposit_120716.cif'

#data_iy090620

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_int_tables_number      31

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'

_cell_length_a                   16.2938(4)
_cell_length_b                   16.3581(3)
_cell_length_c                   16.3290(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     4352.26(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30360
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      29.1

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_T_max  1.0000
_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_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62012
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         29.21
_reflns_number_total             11226
_reflns_number_gt                9008
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(17)
_refine_ls_number_reflns         11226
_refine_ls_number_parameters     465
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.006
_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_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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.036(2) 0.0191(16) 0.036(2) 0.0039(15) -0.0033(17) 0.0015(15)
C11 0.021(2) 0.0174(19) 0.036(3) -0.0038(19) 0.008(2) 0.0032(17)
C12 0.026(3) 0.023(2) 0.022(2) -0.0004(18) 0.0034(19) 0.0011(19)
C13 0.020(2) 0.027(2) 0.021(2) 0.0006(18) 0.0031(18) 0.0023(19)
C14 0.027(2) 0.0202(19) 0.021(2) 0.0013(17) 0.0057(19) 0.0024(18)
C15 0.029(2) 0.020(2) 0.021(2) -0.003(2) 0.005(2) -0.0004(18)
C16 0.026(2) 0.0146(19) 0.023(2) -0.0050(17) 0.000(2) 0.0039(18)
P1 0.0256(6) 0.0277(5) 0.0221(6) 0.0030(5) 0.0003(5) -0.0055(5)
O11 0.139(7) 0.038(2) 0.034(3) 0.007(2) 0.006(3) -0.028(3)
O12 0.042(3) 0.073(3) 0.112(5) 0.055(4) 0.048(3) 0.018(3)
O13 0.054(3) 0.053(3) 0.079(4) 0.022(3) -0.034(3) -0.021(3)
C1 0.020(2) 0.025(2) 0.026(3) -0.001(2) 0.003(2) 0.0028(17)
O2 0.029(2) 0.0221(16) 0.031(2) -0.0031(14) 0.0018(15) -0.0017(14)
C21 0.023(2) 0.021(2) 0.028(3) 0.0059(18) -0.0025(19) 0.0053(18)
C22 0.024(3) 0.022(2) 0.026(3) 0.008(2) 0.001(2) 0.0052(19)
C23 0.019(2) 0.027(2) 0.025(2) 0.0083(19) -0.0048(18) 0.0004(18)
C24 0.022(2) 0.0197(19) 0.027(2) 0.0037(18) -0.0098(19) 0.0011(18)
C25 0.022(2) 0.024(2) 0.025(2) 0.0054(19) -0.004(2) 0.0000(19)
C26 0.026(3) 0.022(2) 0.024(2) 0.0026(19) -0.001(2) 0.0050(19)
P2 0.0276(7) 0.0293(6) 0.0253(6) -0.0035(5) -0.0005(6) -0.0081(5)
O21 0.042(2) 0.033(2) 0.030(2) -0.0010(16) 0.0022(18) -0.0084(17)
O22 0.031(2) 0.050(2) 0.043(2) -0.009(2) -0.0094(19) -0.0099(19)
O23 0.039(2) 0.044(2) 0.034(2) -0.0109(18) 0.0078(18) -0.0142(19)
C2 0.030(4) 0.021(3) 0.016(3) 0.002(2) 0.000 0.000
C3 0.026(3) 0.015(3) 0.028(3) -0.003(3) 0.000 0.000
Na1 0.037(2) 0.050(2) 0.050(2) 0.0154(18) 0.000 0.000
Na2 0.0421(13) 0.0409(12) 0.0280(12) 0.0013(9) 0.0016(10) 0.0087(10)
Na3 0.0332(12) 0.0523(13) 0.0246(10) 0.0011(10) 0.0010(10) 0.0008(10)
O01 0.072(5) 0.038(3) 0.054(4) 0.002(3) 0.000 0.000
N01 0.022(4) 0.043(4) 0.046(4) 0.014(3) 0.000 0.000
C01 0.064(7) 0.043(5) 0.046(6) 0.010(4) 0.000 0.000
C02 0.040(5) 0.032(4) 0.045(5) 0.004(4) 0.000 0.000
C03 0.043(5) 0.048(5) 0.040(5) 0.012(4) 0.000 0.000
O01W 0.027(4) 0.049(5) 0.068(7) 0.010(5) -0.004(4) -0.001(4)
O02W 0.028(3) 0.047(3) 0.051(4) 0.005(3) 0.000 0.000
O03W 0.034(2) 0.055(3) 0.029(2) 0.0081(19) -0.0022(18) -0.013(2)
O04W 0.075(4) 0.065(4) 0.065(4) 0.032(3) 0.016(3) 0.027(3)
O05W 0.030(2) 0.0319(18) 0.0248(19) -0.0048(15) -0.0045(16) -0.0019(15)
O06W 0.047(3) 0.0313(19) 0.035(2) -0.0052(18) 0.002(2) -0.0021(17)
O07W 0.051(3) 0.045(2) 0.028(2) 0.0004(18) 0.002(2) -0.004(2)
O08W 0.106(7) 0.094(6) 0.139(9) -0.047(6) -0.046(6) 0.046(5)
O09W 0.037(2) 0.047(2) 0.029(2) -0.0080(18) 0.0023(19) -0.016(2)
O10W 0.035(3) 0.051(3) 0.023(3) 0.002(3) 0.000 0.000
O11W 0.046(3) 0.045(2) 0.030(2) 0.0088(19) -0.0120(19) -0.013(2)
O12W 0.159(10) 0.063(4) 0.125(8) 0.002(5) 0.069(8) -0.016(5)
O13W 0.090(4) 0.055(3) 0.039(3) 0.003(2) -0.003(3) -0.013(3)
O14W 0.088(5) 0.090(5) 0.086(5) -0.015(4) -0.003(4) 0.000(5)
O15W 0.074(5) 0.116(7) 0.144(10) -0.001(7) 0.004(6) -0.015(5)
O16W 0.058(4) 0.156(8) 0.084(5) 0.028(5) 0.011(4) 0.040(5)
O17W 0.21(2) 0.036(5) 0.20(2) 0.014(8) 0.000 0.000
O18W 0.015(2) 0.027(2) 0.024(3) -0.001(2) 0.000 0.000
O19W 0.025(3) 0.045(3) 0.045(4) 0.009(3) 0.000 0.000
O20W 0.075(7) 0.113(9) 0.083(7) -0.001(7) 0.000 0.000
O21W 0.047(4) 0.087(6) 0.044(4) -0.031(4) 0.000 0.000
O22W 0.022(2) 0.039(3) 0.021(2) -0.001(2) 0.000 0.000
O24W 0.020(3) 0.057(4) 0.034(3) 0.017(3) 0.000 0.000

_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 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_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
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_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
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 ?

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 .

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.144


data_cmpnd02
_database_code_depnum_ccdc_archive 'CCDC 892217'
#TrackingRef 'UWA_deposit_120716.cif'

#data_230708e

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H20 O16 P4, C H57 Na9 O32, 2(C6 H11 N2), 8(H2 O)'
_chemical_formula_sum            'C41 H115 N4 Na9 O56 P4'
_chemical_formula_weight         1891.16

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_int_tables_number      130

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   16.1842(4)
_cell_length_b                   16.1842
_cell_length_c                   31.2772(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8192.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12075
_cell_measurement_theta_min      3.4820
_cell_measurement_theta_max      29.1544

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3984
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            100245
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         29.25
_reflns_number_total             5441
_reflns_number_gt                2708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5441
_refine_ls_number_parameters     286
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.36262(8) 0.36518(9) 0.04068(4) 0.0114(3) Uani 1 1 d . . .
C2 C 0.43177(8) 0.32922(8) 0.05957(4) 0.0093(4) Uani 1 1 d . . .
C3 C 0.45919(8) 0.35919(8) 0.09865(4) 0.0109(4) Uani 1 1 d . . .
H3 H 0.5059 0.3342 0.1117 0.013 Uiso 1 1 calc R . .
C4 C 0.42024(8) 0.42475(8) 0.11926(4) 0.0109(3) Uani 1 1 d . . .
C5 C 0.35285(8) 0.46125(8) 0.09898(4) 0.0100(4) Uani 1 1 d . . .
H5 H 0.3261 0.5066 0.1124 0.012 Uiso 1 1 calc R . .
C6 C 0.32353(8) 0.43354(8) 0.05982(4) 0.0102(4) Uani 1 1 d . . .
C7 C 0.47140(8) 0.25304(9) 0.04050(4) 0.0106(3) Uani 1 1 d . . .
H71 H 0.4630 0.2527 0.0091 0.013 Uiso 1 1 calc R . .
H72 H 0.5316 0.2537 0.0462 0.013 Uiso 1 1 calc R . .
P1 P 0.45699(2) 0.46303(2) 0.170233(10) 0.01043(8) Uani 1 1 d . . .
O1 O 0.33248(6) 0.33308(6) 0.00330(3) 0.0228(3) Uani 1 1 d . . .
H1 H 0.2810 0.3427 0.0016 0.034 Uiso 1 1 calc R . .
O2 O 0.51111(6) 0.39476(5) 0.18914(3) 0.0144(3) Uani 1 1 d . . .
O3 O 0.38163(6) 0.48244(6) 0.19769(3) 0.0137(3) Uani 1 1 d . . .
O4 O 0.50749(5) 0.54060(5) 0.16048(3) 0.0144(3) Uani 1 1 d . . .
C0 C 0.2500 0.2500 0.34158(9) 0.0140(7) Uani 1 4 d S . .
O01 O 0.2500 0.2500 0.30085(6) 0.0158(5) Uani 1 4 d S . .
O02 O 0.27589(13) 0.18581(13) 0.36187(7) 0.0322(7) Uani 0.50 1 d P . .
Na1 Na 0.2500 0.2500 0.18754(3) 0.0165(3) Uani 1 4 d S . .
Na2 Na 0.20629(3) 0.39090(3) 0.283885(18) 0.01661(15) Uani 1 1 d . . .
Na3 Na 0.25117(4) 0.57480(3) 0.323014(17) 0.02036(14) Uani 1 1 d . . .
O5 O 0.2500 0.2500 0.11425(7) 0.0322(6) Uani 1 4 d S . .
H5A H 0.2234 0.2895 0.1028 0.039 Uiso 0.25 1 d P . .
O6 O 0.23657(5) 0.39166(6) 0.20593(3) 0.0159(3) Uani 1 1 d . . .
H6A H 0.1963 0.4246 0.2022 0.019 Uiso 1 1 d . . .
H6B H 0.2814 0.4186 0.2032 0.019 Uiso 1 1 d . . .
O7 O 0.34401(6) 0.44204(6) 0.28272(3) 0.0172(3) Uani 1 1 d . . .
H7A H 0.3602 0.4625 0.2591 0.021 Uiso 1 1 d . . .
H7B H 0.3796 0.4536 0.3018 0.021 Uiso 1 1 d . . .
O8 O 0.15600(6) 0.52696(6) 0.27181(3) 0.0174(3) Uani 1 1 d . . .
H8A H 0.1440 0.5212 0.2455 0.021 Uiso 1 1 d . . .
H8B H 0.1128 0.5423 0.2851 0.021 Uiso 1 1 d . . .
O9 O 0.17370(7) 0.46209(8) 0.35567(4) 0.0590(4) Uani 1 1 d . . .
H9A H 0.1223 0.4644 0.3501 0.071 Uiso 1 1 d . . .
H9B H 0.1810 0.4282 0.3761 0.071 Uiso 1 1 d . . .
O10 O 0.35421(6) 0.66179(6) 0.29387(3) 0.0183(3) Uani 1 1 d . . .
H10A H 0.4023 0.6443 0.2999 0.022 Uiso 1 1 d . . .
H10B H 0.3500 0.7111 0.3029 0.022 Uiso 1 1 d . . .
O11 O 0.15323(6) 0.68424(6) 0.33694(3) 0.0226(3) Uani 1 1 d . . .
H11A H 0.1086 0.6586 0.3316 0.027 Uiso 1 1 d . . .
H11B H 0.1492 0.7055 0.3617 0.027 Uiso 1 1 d . . .
O12 O 0.33544(6) 0.55564(6) 0.38637(3) 0.0197(3) Uani 1 1 d . . .
H12A H 0.3773 0.5399 0.3721 0.024 Uiso 1 1 d . . .
H12B H 0.3152 0.5138 0.3990 0.024 Uiso 1 1 d . . .
O13 O 0.40060(7) 0.19921(10) 0.42114(4) 0.0501(4) Uani 1 1 d . . .
H13A H 0.3598 0.2029 0.4041 0.060 Uiso 1 1 d . . .
H13B H 0.3834 0.1805 0.4449 0.060 Uiso 1 1 d . . .
O14 O 0.16947(7) 0.77825(6) 0.41275(3) 0.0272(3) Uani 1 1 d . . .
H14A H 0.1679 0.8301 0.4085 0.033 Uiso 1 1 d . . .
H14B H 0.1384 0.7674 0.4339 0.033 Uiso 1 1 d . . .
N1A N 0.41585(8) 0.54609(9) -0.02502(7) 0.0248(7) Uiso 0.25 1 d PD A -1
N2A N 0.52116(14) 0.48077(15) 0.00041(10) 0.0120(10) Uiso 0.25 1 d PD A -1
C1A C 0.35005(17) 0.5707(2) -0.05395(12) 0.0311(13) Uiso 0.25 1 d PD A -1
H1AA H 0.3523 0.5367 -0.0798 0.047 Uiso 0.25 1 calc PR A -1
H1AB H 0.3570 0.6290 -0.0617 0.047 Uiso 0.25 1 calc PR A -1
H1AC H 0.2965 0.5631 -0.0399 0.047 Uiso 0.25 1 calc PR A -1
C2A C 0.4710(2) 0.4877(2) -0.03228(11) 0.0325(12) Uiso 0.25 1 d PD A -1
H2AA H 0.4740 0.4554 -0.0576 0.039 Uiso 0.25 1 calc PR A -1
C3A C 0.4996(2) 0.5380(2) 0.03066(12) 0.0102(8) Uiso 0.25 1 d PD A -1
H3AA H 0.5257 0.5467 0.0575 0.012 Uiso 0.25 1 calc PR A -1
C4A C 0.4328(2) 0.5801(2) 0.01470(11) 0.0118(9) Uiso 0.25 1 d PD A -1
H4AA H 0.4039 0.6241 0.0282 0.014 Uiso 0.25 1 calc PR A -1
C5A C 0.5894(2) 0.4193(3) 0.00212(14) 0.0295(12) Uiso 0.25 1 d PD A -1
H5AA H 0.6258 0.4268 -0.0230 0.035 Uiso 0.25 1 calc PR A -1
H5AB H 0.5660 0.3629 0.0009 0.035 Uiso 0.25 1 calc PR A -1
C6A C 0.6392(3) 0.4286(5) 0.04218(18) 0.0532(13) Uiso 0.25 1 d PD A -1
H6AA H 0.6828 0.3867 0.0427 0.080 Uiso 0.25 1 calc PR A -1
H6AB H 0.6031 0.4215 0.0671 0.080 Uiso 0.25 1 calc PR A -1
H6AC H 0.6641 0.4838 0.0429 0.080 Uiso 0.25 1 calc PR A -1
C1B C 0.6475(2) 0.4014(3) 0.03004(18) 0.0311(13) Uiso 0.25 1 d PD B -2
H1BA H 0.6601 0.3621 0.0071 0.047 Uiso 0.25 1 calc PR B -2
H1BB H 0.6333 0.3711 0.0562 0.047 Uiso 0.25 1 calc PR B -2
H1BC H 0.6958 0.4364 0.0354 0.047 Uiso 0.25 1 calc PR B -2
N1B N 0.57835(15) 0.45252(15) 0.01741(9) 0.0248(7) Uiso 0.25 1 d PD B -2
N2B N 0.47256(13) 0.49580(14) -0.01744(9) 0.0311(14) Uiso 0.25 1 d PD B -2
C2B C 0.53438(16) 0.44231(16) -0.01782(9) 0.0325(12) Uiso 0.25 1 d PD B -2
H2BA H 0.5453 0.4031 -0.0397 0.039 Uiso 0.25 1 calc PR B -2
C3B C 0.4768(2) 0.5426(2) 0.01958(10) 0.0102(8) Uiso 0.25 1 d PD B -2
H3BA H 0.4404 0.5856 0.0281 0.012 Uiso 0.25 1 calc PR B -2
C4B C 0.5418(2) 0.5150(2) 0.04055(12) 0.0118(9) Uiso 0.25 1 d PD B -2
H4BA H 0.5604 0.5351 0.0674 0.014 Uiso 0.25 1 calc PR B -2
C5B C 0.4085(2) 0.5049(2) -0.05047(12) 0.0295(12) Uiso 0.25 1 d PD B -2
H5BA H 0.3732 0.4550 -0.0505 0.035 Uiso 0.25 1 calc PR B -2
H5BB H 0.4354 0.5089 -0.0788 0.035 Uiso 0.25 1 calc PR B -2
C6B C 0.3551(3) 0.5793(4) -0.0439(3) 0.0532(13) Uiso 0.25 1 d PD B -2
H6BA H 0.3144 0.5827 -0.0671 0.080 Uiso 0.25 1 calc PR B -2
H6BB H 0.3895 0.6291 -0.0440 0.080 Uiso 0.25 1 calc PR B -2
H6BC H 0.3264 0.5747 -0.0165 0.080 Uiso 0.25 1 calc PR B -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0103(7) 0.0142(7) 0.0097(6) -0.0014(6) 0.0016(6) -0.0047(6)
C2 0.0087(7) 0.0085(7) 0.0107(7) 0.0027(6) 0.0030(6) -0.0018(6)
C3 0.0087(7) 0.0101(7) 0.0139(7) 0.0042(6) -0.0003(6) -0.0011(6)
C4 0.0125(7) 0.0095(7) 0.0107(6) 0.0009(6) 0.0009(6) -0.0038(6)
C5 0.0092(7) 0.0076(7) 0.0131(7) -0.0009(6) 0.0024(6) -0.0008(6)
C6 0.0092(7) 0.0089(7) 0.0126(7) 0.0049(6) 0.0032(6) -0.0029(6)
C7 0.0083(6) 0.0111(6) 0.0123(6) 0.0008(7) -0.0008(5) -0.0018(7)
P1 0.01120(17) 0.00981(18) 0.01030(15) -0.00039(15) -0.00106(16) -0.00032(15)
O1 0.0123(5) 0.0381(6) 0.0181(5) -0.0137(5) -0.0095(4) 0.0128(4)
O2 0.0162(5) 0.0132(5) 0.0138(5) -0.0011(4) -0.0021(4) 0.0023(4)
O3 0.0150(5) 0.0148(5) 0.0113(5) -0.0022(4) 0.0013(4) 0.0001(4)
O4 0.0143(5) 0.0138(5) 0.0151(5) -0.0015(4) -0.0016(4) -0.0030(4)
C0 0.0114(8) 0.0114(8) 0.0192(14) 0.000 0.000 0.000
O01 0.0156(6) 0.0156(6) 0.0162(9) 0.000 0.000 0.000
O02 0.0218(12) 0.0381(13) 0.0366(13) 0.0232(11) -0.0045(10) 0.0004(11)
Na1 0.0148(3) 0.0148(3) 0.0200(6) 0.000 0.000 0.000
Na2 0.0137(3) 0.0136(3) 0.0226(3) -0.0006(3) 0.0008(3) 0.0000(2)
Na3 0.0165(3) 0.0230(3) 0.0215(3) 0.0045(2) -0.0033(3) -0.0056(3)
O5 0.0359(8) 0.0359(8) 0.0248(11) 0.000 0.000 0.000
O6 0.0088(5) 0.0148(5) 0.0240(5) -0.0007(4) -0.0010(4) 0.0004(4)
O7 0.0142(5) 0.0240(6) 0.0134(5) 0.0022(4) -0.0035(4) -0.0058(5)
O8 0.0161(5) 0.0222(6) 0.0141(5) -0.0042(4) -0.0022(4) 0.0044(5)
O9 0.0264(6) 0.0913(9) 0.0592(8) 0.0562(7) -0.0227(6) -0.0267(7)
O10 0.0158(5) 0.0145(5) 0.0245(5) -0.0012(5) -0.0021(4) 0.0034(4)
O11 0.0196(6) 0.0266(6) 0.0215(5) -0.0057(5) -0.0015(5) -0.0067(5)
O12 0.0155(5) 0.0218(6) 0.0218(5) 0.0003(5) 0.0045(5) -0.0005(5)
O13 0.0253(7) 0.1063(11) 0.0186(6) 0.0040(7) 0.0016(5) 0.0015(7)
O14 0.0247(6) 0.0242(6) 0.0327(6) 0.0060(5) 0.0103(5) -0.0004(5)

_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
C1 O1 1.3693(15) . ?
C1 C2 1.3929(19) . ?
C1 C6 1.4080(19) . ?
C2 C3 1.3879(18) . ?
C2 C7 1.5124(19) . ?
C3 C4 1.3924(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3931(19) . ?
C4 P1 1.8108(13) . ?
C5 C6 1.3881(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5086(19) 3 ?
C7 C6 1.5085(19) 4 ?
C7 H71 0.9900 . ?
C7 H72 0.9900 . ?
P1 O3 1.5243(10) . ?
P1 O4 1.5287(10) . ?
P1 O2 1.5291(10) . ?
O1 H1 0.8500 . ?
C0 O01 1.274(3) . ?
C0 O02 1.287(2) 4 ?
C0 O02 1.287(2) 3 ?
C0 O02 1.287(2) 2 ?
C0 O02 1.287(2) . ?
C0 Na2 2.9928(17) 2 ?
C0 Na2 2.9928(17) . ?
C0 Na2 2.9928(17) 3 ?
C0 Na2 2.9929(17) 4 ?
O01 Na2 2.4458(7) 2 ?
O01 Na2 2.4458(7) 3 ?
O01 Na2 2.4458(7) . ?
O01 Na2 2.4459(7) 4 ?
O02 O02 1.584(3) 3 ?
O02 O02 1.584(3) 4 ?
O02 Na2 2.752(2) 2 ?
Na1 O5 2.292(2) . ?
Na1 O6 2.3738(9) 2 ?
Na1 O6 2.3738(9) . ?
Na1 O6 2.3738(9) 3 ?
Na1 O6 2.3738(9) 4 ?
Na1 Na2 3.8446(10) 2 ?
Na1 Na2 3.8446(10) 3 ?
Na1 Na2 3.8447(10) 4 ?
Na1 Na2 3.8447(10) . ?
Na2 O8 2.3777(11) . ?
Na2 O7 2.3779(11) . ?
Na2 O6 2.4870(11) . ?
Na2 O7 2.5179(11) 3 ?
Na2 O9 2.5780(15) . ?
Na2 O02 2.752(2) 2 ?
Na2 Na3 3.2990(8) . ?
Na2 Na2 3.3765(8) 3 ?
Na2 Na2 3.3766(8) 4 ?
Na2 H6A 2.6162 . ?
Na2 H8A 2.6278 . ?
Na3 O8 2.3529(11) . ?
Na3 O10 2.3652(11) . ?
Na3 O11 2.4166(11) . ?
Na3 O12 2.4255(11) . ?
Na3 O9 2.4377(14) . ?
Na3 O7 2.9090(11) . ?
Na3 H8B 2.5888 . ?
Na3 H12A 2.6161 . ?
O5 H5A 0.8500 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8501 . ?
O7 Na2 2.5179(11) 4 ?
O7 H7A 0.8502 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8499 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8501 . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8499 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8499 . ?
N1A C2A 1.320(4) . ?
N1A C4A 1.387(4) . ?
N1A C1A 1.453(3) . ?
N2A C2A 1.310(4) . ?
N2A C3A 1.369(4) . ?
N2A C5A 1.487(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.372(5) . ?
C3A H3AA 0.9500 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.497(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C1B N1B 1.446(4) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N1B C2B 1.322(4) . ?
N1B C4B 1.378(4) . ?
N2B C2B 1.323(3) . ?
N2B C3B 1.385(4) . ?
N2B C5B 1.472(4) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.317(5) . ?
C3B H3BA 0.9500 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.495(6) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.33(12) . . ?
O1 C1 C6 120.07(12) . . ?
C2 C1 C6 120.60(12) . . ?
C3 C2 C1 118.97(12) . . ?
C3 C2 C7 119.78(12) . . ?
C1 C2 C7 120.94(12) . . ?
C2 C3 C4 121.96(12) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.82(12) . . ?
C3 C4 P1 121.31(10) . . ?
C5 C4 P1 120.86(10) . . ?
C6 C5 C4 122.17(12) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 118.39(12) . . ?
C5 C6 C7 120.20(12) . 3 ?
C1 C6 C7 121.19(12) . 3 ?
C6 C7 C2 109.85(10) 4 . ?
C6 C7 H71 109.7 4 . ?
C2 C7 H71 109.7 . . ?
C6 C7 H72 109.7 4 . ?
C2 C7 H72 109.7 . . ?
H71 C7 H72 108.2 . . ?
O3 P1 O4 111.77(5) . . ?
O3 P1 O2 112.91(5) . . ?
O4 P1 O2 111.37(5) . . ?
O3 P1 C4 107.69(6) . . ?
O4 P1 C4 106.31(6) . . ?
O2 P1 C4 106.35(6) . . ?
C1 O1 H1 109.5 . . ?
O01 C0 O02 119.53(15) . 4 ?
O01 C0 O02 119.53(15) . 3 ?
O02 C0 O02 120.9(3) 4 3 ?
O01 C0 O02 119.53(15) . 2 ?
O02 C0 O02 75.93(13) 4 2 ?
O02 C0 O02 75.94(13) 3 2 ?
O01 C0 O02 119.53(15) . . ?
O02 C0 O02 75.94(13) 4 . ?
O02 C0 O02 75.94(13) 3 . ?
O02 C0 O02 120.9(3) 2 . ?
O01 C0 Na2 52.92(4) . 2 ?
O02 C0 Na2 103.89(10) 4 2 ?
O02 C0 Na2 110.76(10) 3 2 ?
O02 C0 Na2 171.48(16) 2 2 ?
O02 C0 Na2 66.76(12) . 2 ?
O01 C0 Na2 52.92(4) . . ?
O02 C0 Na2 110.76(10) 4 . ?
O02 C0 Na2 103.88(10) 3 . ?
O02 C0 Na2 66.76(12) 2 . ?
O02 C0 Na2 171.48(16) . . ?
Na2 C0 Na2 105.83(9) 2 . ?
O01 C0 Na2 52.92(4) . 3 ?
O02 C0 Na2 66.76(12) 4 3 ?
O02 C0 Na2 171.48(16) 3 3 ?
O02 C0 Na2 103.88(10) 2 3 ?
O02 C0 Na2 110.76(10) . 3 ?
Na2 C0 Na2 68.68(4) 2 3 ?
Na2 C0 Na2 68.68(4) . 3 ?
O01 C0 Na2 52.92(4) . 4 ?
O02 C0 Na2 171.48(16) 4 4 ?
O02 C0 Na2 66.76(12) 3 4 ?
O02 C0 Na2 110.76(11) 2 4 ?
O02 C0 Na2 103.88(10) . 4 ?
Na2 C0 Na2 68.68(4) 2 4 ?
Na2 C0 Na2 68.68(4) . 4 ?
Na2 C0 Na2 105.83(9) 3 4 ?
C0 O01 Na2 102.53(4) . 2 ?
C0 O01 Na2 102.53(4) . 3 ?
Na2 O01 Na2 87.304(18) 2 3 ?
C0 O01 Na2 102.53(4) . . ?
Na2 O01 Na2 154.94(9) 2 . ?
Na2 O01 Na2 87.301(18) 3 . ?
C0 O01 Na2 102.53(4) . 4 ?
Na2 O01 Na2 87.302(18) 2 4 ?
Na2 O01 Na2 154.94(9) 3 4 ?
Na2 O01 Na2 87.302(18) . 4 ?
C0 O02 O02 52.03(6) . 3 ?
C0 O02 O02 52.03(6) . 4 ?
O02 O02 O02 89.997(1) 3 4 ?
C0 O02 Na2 87.78(15) . 2 ?
O02 O02 Na2 111.97(7) 3 2 ?
O02 O02 Na2 105.84(8) 4 2 ?
O5 Na1 O6 104.03(3) . 2 ?
O5 Na1 O6 104.03(3) . . ?
O6 Na1 O6 151.95(7) 2 . ?
O5 Na1 O6 104.03(3) . 3 ?
O6 Na1 O6 86.634(16) 2 3 ?
O6 Na1 O6 86.631(16) . 3 ?
O5 Na1 O6 104.03(3) . 4 ?
O6 Na1 O6 86.633(16) 2 4 ?
O6 Na1 O6 86.631(16) . 4 ?
O6 Na1 O6 151.95(7) 3 4 ?
O5 Na1 Na2 141.610(13) . 2 ?
O6 Na1 Na2 38.77(3) 2 2 ?
O6 Na1 Na2 113.56(4) . 2 ?
O6 Na1 Na2 86.19(3) 3 2 ?
O6 Na1 Na2 71.74(3) 4 2 ?
O5 Na1 Na2 141.610(13) . 3 ?
O6 Na1 Na2 71.74(3) 2 3 ?
O6 Na1 Na2 86.18(3) . 3 ?
O6 Na1 Na2 38.77(3) 3 3 ?
O6 Na1 Na2 113.56(4) 4 3 ?
Na2 Na1 Na2 52.097(16) 2 3 ?
O5 Na1 Na2 141.609(13) . 4 ?
O6 Na1 Na2 86.19(3) 2 4 ?
O6 Na1 Na2 71.74(3) . 4 ?
O6 Na1 Na2 113.56(4) 3 4 ?
O6 Na1 Na2 38.77(3) 4 4 ?
Na2 Na1 Na2 52.096(16) 2 4 ?
Na2 Na1 Na2 76.78(3) 3 4 ?
O5 Na1 Na2 141.610(13) . . ?
O6 Na1 Na2 113.56(4) 2 . ?
O6 Na1 Na2 38.77(3) . . ?
O6 Na1 Na2 71.73(3) 3 . ?
O6 Na1 Na2 86.18(3) 4 . ?
Na2 Na1 Na2 76.78(3) 2 . ?
Na2 Na1 Na2 52.095(16) 3 . ?
Na2 Na1 Na2 52.096(16) 4 . ?
O8 Na2 O7 89.78(4) . . ?
O8 Na2 O01 175.48(5) . . ?
O7 Na2 O01 93.25(3) . . ?
O8 Na2 O6 84.67(3) . . ?
O7 Na2 O6 78.38(3) . . ?
O01 Na2 O6 99.22(5) . . ?
O8 Na2 O7 87.16(4) . 3 ?
O7 Na2 O7 176.70(4) . 3 ?
O01 Na2 O7 89.88(3) . 3 ?
O6 Na2 O7 100.09(4) . 3 ?
O8 Na2 O9 69.78(4) . . ?
O7 Na2 O9 92.84(4) . . ?
O01 Na2 O9 106.67(5) . . ?
O6 Na2 O9 153.11(4) . . ?
O7 Na2 O9 87.26(4) 3 . ?
O8 Na2 O02 126.47(5) . 2 ?
O7 Na2 O02 94.15(5) . 2 ?
O01 Na2 O02 49.97(6) . 2 ?
O6 Na2 O02 148.26(5) . 2 ?
O7 Na2 O02 88.67(5) 3 2 ?
O9 Na2 O02 56.72(5) . 2 ?
O8 Na2 C0 151.92(5) . . ?
O7 Na2 C0 93.03(3) . . ?
O01 Na2 C0 24.55(6) . . ?
O6 Na2 C0 123.25(5) . . ?
O7 Na2 C0 90.25(3) 3 . ?
O9 Na2 C0 82.17(5) . . ?
O02 Na2 C0 25.46(6) 2 . ?
O8 Na2 Na3 45.48(3) . . ?
O7 Na2 Na3 59.02(3) . . ?
O01 Na2 Na3 134.18(4) . . ?
O6 Na2 Na3 108.41(3) . . ?
O7 Na2 Na3 119.15(3) 3 . ?
O9 Na2 Na3 47.06(3) . . ?
O02 Na2 Na3 93.16(5) 2 . ?
C0 Na2 Na3 114.31(4) . . ?
O8 Na2 Na2 131.30(3) . 3 ?
O7 Na2 Na2 138.13(3) . 3 ?
O01 Na2 Na2 46.349(9) . 3 ?
O6 Na2 Na2 95.52(2) . 3 ?
O7 Na2 Na2 44.70(3) 3 3 ?
O9 Na2 Na2 107.47(3) . 3 ?
O02 Na2 Na2 69.49(5) 2 3 ?
C0 Na2 Na2 55.66(2) . 3 ?
Na3 Na2 Na2 154.273(18) . 3 ?
O8 Na2 Na2 137.25(3) . 4 ?
O7 Na2 Na2 48.14(3) . 4 ?
O01 Na2 Na2 46.350(9) . 4 ?
O6 Na2 Na2 80.09(2) . 4 ?
O7 Na2 Na2 134.69(3) 3 4 ?
O9 Na2 Na2 112.91(3) . 4 ?
O02 Na2 Na2 72.37(4) 2 4 ?
C0 Na2 Na2 55.66(2) . 4 ?
Na3 Na2 Na2 103.03(2) . 4 ?
Na2 Na2 Na2 90.001(1) 3 4 ?
O8 Na2 Na1 119.19(3) . . ?
O7 Na2 Na1 91.26(3) . . ?
O01 Na2 Na1 64.14(4) . . ?
O6 Na2 Na1 36.70(2) . . ?
O7 Na2 Na1 89.16(3) 3 . ?
O9 Na2 Na1 170.17(4) . . ?
O02 Na2 Na1 114.07(5) 2 . ?
C0 Na2 Na1 88.69(4) . . ?
Na3 Na2 Na1 141.75(2) . . ?
Na2 Na2 Na1 63.951(8) 3 . ?
Na2 Na2 Na1 63.952(8) 4 . ?
O8 Na2 H6A 68.3 . . ?
O7 Na2 H6A 88.3 . . ?
O01 Na2 H6A 115.1 . . ?
O6 Na2 H6A 19.0 . . ?
O7 Na2 H6A 89.4 3 . ?
O9 Na2 H6A 138.1 . . ?
O02 Na2 H6A 164.9 2 . ?
C0 Na2 H6A 139.6 . . ?
Na3 Na2 H6A 100.8 . . ?
Na2 Na2 H6A 99.0 3 . ?
Na2 Na2 H6A 98.7 4 . ?
Na1 Na2 H6A 50.9 . . ?
O8 Na2 H8A 18.7 . . ?
O7 Na2 H8A 94.2 . . ?
O01 Na2 H8A 163.4 . . ?
O6 Na2 H8A 67.9 . . ?
O7 Na2 H8A 82.5 3 . ?
O9 Na2 H8A 87.7 . . ?
O02 Na2 H8A 143.8 2 . ?
C0 Na2 H8A 167.9 . . ?
Na3 Na2 H8A 61.9 . . ?
Na2 Na2 H8A 122.1 3 . ?
Na2 Na2 H8A 135.5 4 . ?
Na1 Na2 H8A 100.9 . . ?
H6A Na2 H8A 50.5 . . ?
O8 Na3 O10 113.27(4) . . ?
O8 Na3 O11 86.25(4) . . ?
O10 Na3 O11 95.49(4) . . ?
O8 Na3 O12 151.89(4) . . ?
O10 Na3 O12 89.69(4) . . ?
O11 Na3 O12 108.37(4) . . ?
O8 Na3 O9 72.68(4) . . ?
O10 Na3 O9 165.82(5) . . ?
O11 Na3 O9 97.79(4) . . ?
O12 Na3 O9 81.45(4) . . ?
O8 Na3 O7 78.48(3) . . ?
O10 Na3 O7 84.75(3) . . ?
O11 Na3 O7 163.39(4) . . ?
O12 Na3 O7 88.23(3) . . ?
O9 Na3 O7 83.94(4) . . ?
O8 Na3 Na2 46.09(3) . . ?
O10 Na3 Na2 123.32(3) . . ?
O11 Na3 Na2 125.71(3) . . ?
O12 Na3 Na2 108.15(3) . . ?
O9 Na3 Na2 50.74(4) . . ?
O7 Na3 Na2 44.49(2) . . ?
O8 Na3 H8B 19.0 . . ?
O10 Na3 H8B 123.6 . . ?
O11 Na3 H8B 70.4 . . ?
O12 Na3 H8B 146.6 . . ?
O9 Na3 H8B 66.1 . . ?
O7 Na3 H8B 95.6 . . ?
Na2 Na3 H8B 57.1 . . ?
O8 Na3 H12A 147.1 . . ?
O10 Na3 H12A 78.7 . . ?
O11 Na3 H12A 124.3 . . ?
O12 Na3 H12A 18.9 . . ?
O9 Na3 H12A 89.6 . . ?
O7 Na3 H12A 72.0 . . ?
Na2 Na3 H12A 101.2 . . ?
H8B Na3 H12A 154.2 . . ?
Na1 O5 H5A 115.0 . . ?
Na1 O6 Na2 104.53(4) . . ?
Na1 O6 H6A 130.0 . . ?
Na2 O6 H6A 89.1 . . ?
Na1 O6 H6B 113.1 . . ?
Na2 O6 H6B 105.7 . . ?
H6A O6 H6B 108.6 . . ?
Na2 O7 Na2 87.16(4) . 4 ?
Na2 O7 Na3 76.48(3) . . ?
Na2 O7 Na3 148.61(4) 4 . ?
Na2 O7 H7A 115.9 . . ?
Na2 O7 H7A 106.9 4 . ?
Na3 O7 H7A 104.3 . . ?
Na2 O7 H7B 134.5 . . ?
Na2 O7 H7B 89.7 4 . ?
Na3 O7 H7B 83.3 . . ?
H7A O7 H7B 108.4 . . ?
Na3 O8 Na2 88.43(4) . . ?
Na3 O8 H8A 147.5 . . ?
Na2 O8 H8A 97.5 . . ?
Na3 O8 H8B 96.4 . . ?
Na2 O8 H8B 118.4 . . ?
H8A O8 H8B 108.4 . . ?
Na3 O9 Na2 82.20(4) . . ?
Na3 O9 H9A 112.7 . . ?
Na2 O9 H9A 92.4 . . ?
Na3 O9 H9B 136.6 . . ?
Na2 O9 H9B 109.7 . . ?
H9A O9 H9B 108.5 . . ?
Na3 O10 H10A 111.2 . . ?
Na3 O10 H10B 112.0 . . ?
H10A O10 H10B 108.2 . . ?
Na3 O11 H11A 99.4 . . ?
Na3 O11 H11B 120.7 . . ?
H11A O11 H11B 108.2 . . ?
Na3 O12 H12A 93.3 . . ?
Na3 O12 H12B 105.4 . . ?
H12A O12 H12B 108.2 . . ?
H13A O13 H13B 108.6 . . ?
H14A O14 H14B 108.0 . . ?
C2A N1A C4A 107.7(2) . . ?
C2A N1A C1A 125.8(3) . . ?
C4A N1A C1A 126.5(2) . . ?
C2A N2A C3A 108.9(3) . . ?
C2A N2A C5A 123.1(3) . . ?
C3A N2A C5A 128.1(3) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2A C2A N1A 110.3(3) . . ?
N2A C2A H2AA 124.9 . . ?
N1A C2A H2AA 124.9 . . ?
N2A C3A C4A 106.6(3) . . ?
N2A C3A H3AA 126.7 . . ?
C4A C3A H3AA 126.7 . . ?
C3A C4A N1A 106.5(3) . . ?
C3A C4A H4AA 126.7 . . ?
N1A C4A H4AA 126.7 . . ?
N2A C5A C6A 111.3(4) . . ?
N2A C5A H5AA 109.4 . . ?
C6A C5A H5AA 109.4 . . ?
N2A C5A H5AB 109.4 . . ?
C6A C5A H5AB 109.4 . . ?
H5AA C5A H5AB 108.0 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B N1B C4B 107.4(3) . . ?
C2B N1B C1B 124.9(3) . . ?
C4B N1B C1B 127.5(3) . . ?
C2B N2B C3B 109.1(3) . . ?
C2B N2B C5B 126.3(3) . . ?
C3B N2B C5B 124.5(3) . . ?
N1B C2B N2B 108.5(3) . . ?
N1B C2B H2BA 125.7 . . ?
N2B C2B H2BA 125.7 . . ?
C4B C3B N2B 105.7(3) . . ?
C4B C3B H3BA 127.1 . . ?
N2B C3B H3BA 127.1 . . ?
C3B C4B N1B 109.3(3) . . ?
C3B C4B H4BA 125.4 . . ?
N1B C4B H4BA 125.4 . . ?
N2B C5B C6B 113.1(4) . . ?
N2B C5B H5BA 109.0 . . ?
C6B C5B H5BA 109.0 . . ?
N2B C5B H5BB 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
H5BA C5B H5BB 107.8 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?

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
O6 H6A O2 0.85 2.07 2.9207(13) 174.5 3
O6 H6B O3 0.85 1.93 2.7814(13) 178.3 .
O7 H7A O3 0.85 1.98 2.8056(13) 163.8 .
O7 H7B O4 0.85 1.86 2.7037(13) 172.1 8_665
O8 H8A O2 0.85 1.88 2.7251(13) 173.6 3
O8 H8B O2 0.85 2.10 2.9318(13) 167.3 6_465
O9 H9A O4 0.85 1.89 2.7373(15) 174.8 6_465
O9 H9B O02 0.85 2.02 2.536(3) 118.2 2
O9 H9B O13 0.85 2.44 3.0683(18) 131.5 3
O10 H10A O3 0.85 1.91 2.7482(13) 167.1 8_665
O10 H10B O11 0.85 2.00 2.8353(14) 167.0 2_565
O11 H11A O2 0.85 1.91 2.7551(13) 171.5 6_465
O11 H11B O14 0.85 2.01 2.8296(14) 161.4 .
O12 H12A O4 0.85 1.84 2.6863(13) 171.9 8_665
O12 H12B O13 0.85 1.97 2.7916(15) 161.6 3
O13 H13A O02 0.85 1.91 2.749(2) 166.7 .
O13 H13A O02 0.85 1.92 2.633(2) 140.6 3
O13 H13B O1 0.85 2.02 2.8448(15) 164.9 13_566
O14 H14A O12 0.85 1.98 2.8132(14) 168.6 2_565

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.072