# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002data_global

_journal_coden_Cambridge      182

loop_
_publ_author_name
'Themistoklis A. Kabanos'
'Chryssoula Drouza'
'Volker Gramlich'
'Anastasios D. Keramidas'
'Catherine Raptopoulou'
'Michael P. Sigalas'
'Aris Terzis'
'Vagelis J. Tolis'



_publ_contact_author_name     	'Dr Themistoklis A. Kabanos'  
_publ_contact_author_address 
;
Department of Chemistry
University of Ioannina
Section of Inorganic and Analytical
Ioannina
451 10
GREECE
;

_publ_contact_author_email       'TKAMPANO@CC.UOI.GR'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
p-Hydroquinone-Metal compounds: synthesis and crystal
structure of two novel VV-p-hydroquinonate and 
VIV-p-semiquinonate species
;
data_vopol
_database_code_CSD 136227
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C32 H68 N4 Na8 O50 S V4'
_chemical_formula_weight          1728.76
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'V'  'V'   0.3005   0.5294
'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'
'S'  'S'   0.1246   0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'tetragonal'
_symmetry_space_group_name_H-M    P4/ncc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+3/2, 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-3/2, -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                    23.307(9)
_cell_length_b                    23.307(9)
_cell_length_c                    12.233(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      6645(1)
_cell_formula_units_Z             4
_cell_measurement_temperature     298
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       6.4
_cell_measurement_theta_max       11.5

_exptl_crystal_description        'parallelipiped'
_exptl_crystal_colour             'brown'
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       1.71
_exptl_crystal_density_diffrn     1.728
_exptl_crystal_density_method     'floating method'
_exptl_crystal_F_000              3536
_exptl_absorpt_coefficient_mu     0.745
_exptl_absorpt_correction_type    'psi-scan empirical'
_exptl_absorpt_correction_T_min   0.87
_exptl_absorpt_correction_T_max   1.00

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       298
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Crystal Logic Dual Goniometer'
_diffrn_measurement_method        'theta-2theta scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         -3.2
_diffrn_reflns_number             3748
_diffrn_reflns_av_R_equivalents   0.0131
_diffrn_reflns_av_sigmaI/netI     0.0469
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          1.75
_diffrn_reflns_theta_max          25.00
_reflns_number_total              2924
_reflns_number_observed           2193
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Program COLLECT (UCLA Cryst.package)'
_computing_cell_refinement        'Program LEAST (UCLA Cryst.package)'
_computing_data_reduction         'Program REDUCE (UCLA Cryst.package)'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'ORTEP'
_computing_publication_material   ?

_refine_special_details
; 
All non-hydrogen atoms were refined anisotropically, all hydrogen atoms
were introduced at calculated positions as riding on bonded atoms and were
refined isotropically. No hydrogen atoms for the water solvent molecules were 
included in the refinement. The water molecule Ow3 was found disordered
over two positions and was refined with occupation factors summing one.
The sulfur and one of the oxygen atoms (O9) of the SO4 anion are sitting
on a four-fold axis of symmetry, while the remaining three oxygens are
sitting on general positions. Thus, these three oxygens were disordered over
four positions and were refined with occupation factor fixed at 0.25.

Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+23.4199P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2924
_refine_ls_number_parameters      242
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0844
_refine_ls_R_factor_obs           0.0605
_refine_ls_wR_factor_all          0.1792
_refine_ls_wR_factor_obs          0.1533
_refine_ls_goodness_of_fit_all    1.087
_refine_ls_goodness_of_fit_obs    1.088
_refine_ls_restrained_S_all       1.087
_refine_ls_restrained_S_obs       1.088
_refine_ls_shift/esd_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V V 0.33067(3) 0.57391(3) 0.17784(6) 0.0278(3) Uani 1 d . .
O1 O 0.3728(2) 0.50942(14) 0.2537(3) 0.0409(8) Uani 1 d . .
O3 O 0.2724(2) 0.5089(2) 0.1471(3) 0.0493(10) Uani 1 d . .
O5 O 0.27229(14) 0.6270(2) 0.1433(2) 0.0361(8) Uani 1 d . .
N1 N 0.2815(2) 0.5648(2) 0.3387(3) 0.0282(8) Uani 1 d . .
O6 O 0.36054(15) 0.5667(2) 0.0590(3) 0.0416(9) Uani 1 d . .
O7 O 0.37469(14) 0.62531(14) 0.2500 0.0340(10) Uani 1 d S .
C1 C 0.3627(2) 0.4972(2) 0.3538(4) 0.0413(12) Uani 1 d . .
O2 O 0.3861(2) 0.4571(2) 0.4032(3) 0.0643(13) Uani 1 d . .
C2 C 0.3214(2) 0.5348(2) 0.4142(4) 0.0417(12) Uani 1 d . .
H2A H 0.2995(2) 0.5117(2) 0.4651(4) 0.066(14) Uiso 1 calc R .
H2B H 0.3427(2) 0.5631(2) 0.4561(4) 0.066(14) Uiso 1 calc R .
C3 C 0.2292(2) 0.5310(2) 0.3170(4) 0.0391(12) Uani 1 d . .
H3A H 0.1965(2) 0.5568(2) 0.3157(4) 0.064(13) Uiso 1 calc R .
H3B H 0.2235(2) 0.5042(2) 0.3766(4) 0.064(13) Uiso 1 calc R .
C4 C 0.2310(2) 0.4984(2) 0.2117(4) 0.0411(12) Uani 1 d . .
O4 O 0.1916(2) 0.4650(2) 0.1926(4) 0.0677(13) Uani 1 d . .
C5 C 0.2675(2) 0.6219(2) 0.3856(3) 0.0288(10) Uani 1 d . .
H5A H 0.3031(2) 0.6419(2) 0.4010(3) 0.032(9) Uiso 1 calc R .
H5B H 0.2478(2) 0.6163(2) 0.4547(3) 0.032(9) Uiso 1 calc R .
C6 C 0.2310(2) 0.6593(2) 0.3138(3) 0.0251(9) Uani 1 d . .
C7 C 0.2348(2) 0.6587(2) 0.1974(3) 0.0295(10) Uani 1 d . .
C8 C 0.1935(2) 0.6970(2) 0.3617(3) 0.0303(10) Uani 1 d . .
H8 H 0.1911(2) 0.6975(2) 0.4376(3) 0.056(17) Uiso 1 calc R .
Na1 Na 0.94064(12) 0.61482(11) 0.1834(2) 0.0636(7) Uani 1 d . .
Na2 Na 0.63992(12) 0.59364(12) 0.4360(2) 0.0644(7) Uani 1 d . .
OW1 O 0.5732(2) 0.6704(2) 0.5090(4) 0.0653(12) Uani 1 d . .
OW2 O 0.0560(2) 0.4555(2) 0.1430(4) 0.0649(12) Uani 1 d . .
OW4 O 0.6319(3) 0.6510(2) 0.2741(5) 0.099(2) Uani 1 d . .
OW5 O 0.7256(2) 0.6443(3) 0.4979(5) 0.101(2) Uani 1 d . .
OW3A O 1.0391(8) 0.5806(5) 0.1392(12) 0.062(5) Uani 0.52(3) d P 1
OW3B O 1.0114(8) 0.5650(7) 0.0866(18) 0.072(7) Uani 0.48(3) d P 2
S S 0.7500 0.7500 0.2429(3) 0.0617(8) Uani 1 d S .
O9 O 0.7500 0.7500 0.3598(9) 0.122(5) Uani 1 d S .
O10 O 0.6902(9) 0.7486(9) 0.2257(16) 0.103(8) Uani 0.25 d P .
O12 O 0.7604(9) 0.6849(8) 0.1977(14) 0.126(8) Uani 0.25 d P .
O11 O 0.7809(9) 0.7939(8) 0.1842(15) 0.077(6) Uani 0.25 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
V 0.0292(4) 0.0348(5) 0.0193(4) -0.0033(3) 0.0026(3) 0.0050(3)
O1 0.052(2) 0.037(2) 0.034(2) 0.0011(15) 0.010(2) 0.015(2)
O3 0.048(2) 0.062(2) 0.038(2) -0.022(2) 0.008(2) -0.016(2)
O5 0.037(2) 0.054(2) 0.0169(14) -0.0037(14) 0.0025(13) 0.016(2)
N1 0.035(2) 0.028(2) 0.022(2) -0.0009(15) 0.003(2) 0.004(2)
O6 0.040(2) 0.059(2) 0.025(2) -0.008(2) 0.0093(14) 0.011(2)
O7 0.039(2) 0.039(2) 0.025(2) 0.0044(14) 0.0044(14) 0.002(2)
C1 0.046(3) 0.037(3) 0.040(3) 0.000(2) 0.001(2) 0.007(2)
O2 0.092(3) 0.056(3) 0.045(2) 0.014(2) 0.012(2) 0.040(2)
C2 0.053(3) 0.044(3) 0.029(2) 0.002(2) 0.003(2) 0.015(2)
C3 0.041(3) 0.038(3) 0.039(3) -0.004(2) 0.010(2) -0.007(2)
C4 0.042(3) 0.041(3) 0.040(3) -0.005(2) -0.002(2) -0.004(2)
O4 0.065(3) 0.077(3) 0.061(3) -0.020(2) 0.005(2) -0.034(3)
C5 0.034(2) 0.033(2) 0.020(2) -0.005(2) 0.002(2) 0.006(2)
C6 0.026(2) 0.031(2) 0.019(2) 0.003(2) 0.002(2) 0.003(2)
C7 0.031(2) 0.037(2) 0.020(2) -0.006(2) 0.002(2) 0.008(2)
C8 0.041(3) 0.032(2) 0.018(2) -0.002(2) 0.004(2) 0.007(2)
Na1 0.071(2) 0.060(2) 0.0596(15) -0.0044(12) -0.0011(13) -0.0180(13)
Na2 0.075(2) 0.069(2) 0.0496(13) 0.0033(12) 0.0026(12) 0.0148(13)
OW1 0.067(3) 0.071(3) 0.058(3) 0.000(2) 0.003(2) 0.015(2)
OW2 0.064(3) 0.061(3) 0.070(3) 0.005(2) 0.015(2) -0.008(2)
OW4 0.123(5) 0.080(4) 0.092(4) 0.015(3) -0.021(4) -0.021(4)
OW5 0.083(4) 0.130(5) 0.091(4) -0.024(4) -0.003(3) -0.003(4)
OW3A 0.079(10) 0.058(6) 0.049(7) 0.008(5) 0.012(7) -0.003(5)
OW3B 0.063(9) 0.070(8) 0.082(12) 0.026(8) 0.009(8) 0.007(7)
S 0.0635(12) 0.0635(12) 0.058(2) 0.000 0.000 0.000
O9 0.158(8) 0.158(8) 0.049(6) 0.000 0.000 0.000
O10 0.043(14) 0.115(16) 0.150(18) -0.007(11) -0.004(11) -0.037(12)
O12 0.083(13) 0.223(22) 0.070(12) 0.042(11) -0.032(11) -0.016(11)
O11 0.090(14) 0.073(13) 0.069(11) 0.031(10) 0.021(11) -0.029(11)

_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
V O6 1.620(3) . ?
V O7 1.8074(10) . ?
V O5 1.886(3) . ?
V O1 2.021(3) . ?
V O3 2.068(4) . ?
V N1 2.288(4) . ?
O1 C1 1.279(6) . ?
O3 C4 1.272(6) . ?
O5 C7 1.322(5) . ?
N1 C3 1.474(6) . ?
N1 C5 1.485(5) . ?
N1 C2 1.486(6) . ?
O7 V 1.8074(10) 8_665 ?
C1 O2 1.241(6) . ?
C1 C2 1.497(7) . ?
O2 Na1 2.355(5) 6_465 ?
O2 Na2 2.373(5) 9_666 ?
C3 C4 1.498(7) . ?
C4 O4 1.226(7) . ?
O4 Na2 2.407(5) 6_465 ?
O4 Na1 2.413(5) 7_445 ?
C5 C6 1.502(6) . ?
C6 C8 1.371(6) . ?
C6 C7 1.427(6) . ?
C7 C8 1.399(6) 7_455 ?
C8 C7 1.399(6) 7_455 ?
Na1 OW3B 2.339(13) . ?
Na1 O2 2.355(5) 6_565 ?
Na1 O4 2.413(5) 7 ?
Na1 OW4 2.439(7) 3_655 ?
Na1 OW3A 2.49(2) . ?
Na1 OW1 2.517(5) 14_755 ?
Na1 OW2 2.551(5) 7 ?
Na1 Na2 3.244(4) 3_655 ?
Na1 Na2 3.596(4) 14_755 ?
Na2 O2 2.373(5) 9_666 ?
Na2 OW4 2.397(6) . ?
Na2 O4 2.407(5) 6_565 ?
Na2 OW5 2.441(7) . ?
Na2 OW2 2.464(5) 6_565 ?
Na2 OW1 2.533(5) . ?
Na2 Na1 3.244(4) 4 ?
Na2 Na1 3.596(4) 14_756 ?
OW1 Na1 2.517(5) 14_756 ?
OW2 Na2 2.464(5) 6_465 ?
OW2 Na1 2.551(6) 7_445 ?
OW4 Na1 2.439(7) 4 ?
S O10 1.4095(8) 4 ?
S O10 1.4095(8) . ?
S O10 1.4095(7) 3_655 ?
S O10 1.4095(8) 2_665 ?
S O9 1.430(11) . ?
S O11 1.442(15) 2_665 ?
S O11 1.442(15) 3_655 ?
S O11 1.442(15) . ?
S O11 1.442(15) 4 ?
S O12 1.6337(13) 4 ?
S O12 1.6337(13) 3_655 ?
S O12 1.6337(13) 2_665 ?
O10 O12 0.42 4 ?
O10 O11 0.98(2) 3_655 ?
O10 O11 1.30(2) 2_665 ?
O12 O10 0.42 3_655 ?
O12 O11 1.10(2) 2_665 ?
O12 O11 1.13(2) 4 ?
O11 O10 0.98(2) 4 ?
O11 O12 1.10(2) 2_665 ?
O11 O12 1.13(2) 3_655 ?
O11 O10 1.30(2) 2_665 ?
O11 O11 1.77(2) 3_655 ?
O11 O11 1.77(2) 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
_geom_angle_publ_flag
O6 V O7 105.23(15) . . ?
O6 V O5 100.2(2) . . ?
O7 V O5 94.8(2) . . ?
O6 V O1 97.3(2) . . ?
O7 V O1 89.6(2) . . ?
O5 V O1 160.15(14) . . ?
O6 V O3 92.5(2) . . ?
O7 V O3 161.18(11) . . ?
O5 V O3 88.1(2) . . ?
O1 V O3 81.8(2) . . ?
O6 V N1 167.8(2) . . ?
O7 V N1 85.75(11) . . ?
O5 V N1 83.77(13) . . ?
O1 V N1 77.26(13) . . ?
O3 V N1 76.07(14) . . ?
C1 O1 V 121.0(3) . . ?
C4 O3 V 121.8(3) . . ?
C7 O5 V 137.0(3) . . ?
C3 N1 C5 111.6(4) . . ?
C3 N1 C2 112.3(4) . . ?
C5 N1 C2 108.5(3) . . ?
C3 N1 V 108.0(3) . . ?
C5 N1 V 111.0(3) . . ?
C2 N1 V 105.3(3) . . ?
V O7 V 172.3(3) 8_665 . ?
O2 C1 O1 123.6(5) . . ?
O2 C1 C2 118.9(5) . . ?
O1 C1 C2 117.4(4) . . ?
C1 O2 Na1 123.7(4) . 6_465 ?
C1 O2 Na2 131.9(4) . 9_666 ?
Na1 O2 Na2 99.0(2) 6_465 9_666 ?
N1 C2 C1 111.8(4) . . ?
N1 C3 C4 113.8(4) . . ?
O4 C4 O3 125.0(5) . . ?
O4 C4 C3 117.8(5) . . ?
O3 C4 C3 117.2(4) . . ?
C4 O4 Na2 149.3(4) . 6_465 ?
C4 O4 Na1 125.8(4) . 7_445 ?
Na2 O4 Na1 84.6(2) 6_465 7_445 ?
N1 C5 C6 114.6(3) . . ?
C8 C6 C7 118.1(4) . . ?
C8 C6 C5 118.9(4) . . ?
C7 C6 C5 122.9(4) . . ?
O5 C7 C8 118.9(4) . 7_455 ?
O5 C7 C6 123.0(4) . . ?
C8 C7 C6 118.1(4) 7_455 . ?
C6 C8 C7 123.6(4) . 7_455 ?
OW3B Na1 O2 78.4(7) . 6_565 ?
OW3B Na1 O4 121.4(7) . 7 ?
O2 Na1 O4 159.6(2) 6_565 7 ?
OW3B Na1 OW4 158.2(6) . 3_655 ?
O2 Na1 OW4 81.2(2) 6_565 3_655 ?
O4 Na1 OW4 78.5(2) 7 3_655 ?
O2 Na1 OW3A 99.9(5) 6_565 . ?
O4 Na1 OW3A 99.0(5) 7 . ?
OW4 Na1 OW3A 163.4(3) 3_655 . ?
OW3B Na1 OW1 85.2(4) . 14_755 ?
O2 Na1 OW1 85.1(2) 6_565 14_755 ?
O4 Na1 OW1 100.5(2) 7 14_755 ?
OW4 Na1 OW1 100.9(2) 3_655 14_755 ?
OW3A Na1 OW1 95.7(3) . 14_755 ?
OW3B Na1 OW2 93.4(4) . 7 ?
O2 Na1 OW2 93.8(2) 6_565 7 ?
O4 Na1 OW2 81.0(2) 7 7 ?
OW4 Na1 OW2 80.1(2) 3_655 7 ?
OW3A Na1 OW2 83.3(3) . 7 ?
OW1 Na1 OW2 178.4(2) 14_755 7 ?
OW3B Na1 Na2 138.2(6) . 3_655 ?
O2 Na1 Na2 115.09(15) 6_565 3_655 ?
O4 Na1 Na2 47.60(12) 7 3_655 ?
OW4 Na1 Na2 47.33(15) 3_655 3_655 ?
OW3A Na1 Na2 119.5(4) . 3_655 ?
OW1 Na1 Na2 133.1(2) 14_755 3_655 ?
OW2 Na1 Na2 48.52(12) 7 3_655 ?
OW3B Na1 Na2 82.7(7) . 14_755 ?
O2 Na1 Na2 40.68(11) 6_565 14_755 ?
O4 Na1 Na2 138.9(2) 7 14_755 ?
OW4 Na1 Na2 87.0(2) 3_655 14_755 ?
OW3A Na1 Na2 104.7(5) . 14_755 ?
OW1 Na1 Na2 44.78(12) 14_755 14_755 ?
OW2 Na1 Na2 134.24(14) 7 14_755 ?
Na2 Na1 Na2 134.25(11) 3_655 14_755 ?
O2 Na2 OW4 160.5(2) 9_666 . ?
O2 Na2 O4 112.7(2) 9_666 6_565 ?
OW4 Na2 O4 79.4(2) . 6_565 ?
O2 Na2 OW5 101.1(2) 9_666 . ?
OW4 Na2 OW5 92.9(2) . . ?
O4 Na2 OW5 93.9(2) 6_565 . ?
O2 Na2 OW2 83.7(2) 9_666 6_565 ?
OW4 Na2 OW2 82.7(2) . 6_565 ?
O4 Na2 OW2 82.9(2) 6_565 6_565 ?
OW5 Na2 OW2 175.0(2) . 6_565 ?
O2 Na2 OW1 84.4(2) 9_666 . ?
OW4 Na2 OW1 81.3(2) . . ?
O4 Na2 OW1 159.8(2) 6_565 . ?
OW5 Na2 OW1 92.9(2) . . ?
OW2 Na2 OW1 88.8(2) 6_565 . ?
O2 Na2 Na1 128.4(2) 9_666 4 ?
OW4 Na2 Na1 48.4(2) . 4 ?
O4 Na2 Na1 47.77(12) 6_565 4 ?
OW5 Na2 Na1 124.2(2) . 4 ?
OW2 Na2 Na1 50.87(13) 6_565 4 ?
OW1 Na2 Na1 113.51(14) . 4 ?
O2 Na2 Na1 40.30(11) 9_666 14_756 ?
OW4 Na2 Na1 125.3(2) . 14_756 ?
O4 Na2 Na1 152.8(2) 6_565 14_756 ?
OW5 Na2 Na1 95.7(2) . 14_756 ?
OW2 Na2 Na1 88.83(14) 6_565 14_756 ?
OW1 Na2 Na1 44.43(12) . 14_756 ?
Na1 Na2 Na1 137.84(11) 4 14_756 ?
Na1 OW1 Na2 90.8(2) 14_756 . ?
Na2 OW2 Na1 80.6(2) 6_465 7_445 ?
Na2 OW4 Na1 84.3(2) . 4 ?
O10 S O10 88.73(4) 4 . ?
O10 S O10 162.9(3) 4 3_655 ?
O10 S O10 88.73(4) . 3_655 ?
O10 S O10 88.73(4) 4 2_665 ?
O10 S O10 162.9(3) . 2_665 ?
O10 S O10 88.73(4) 3_655 2_665 ?
O10 S O9 98.56(14) 4 . ?
O10 S O9 98.56(14) . . ?
O10 S O9 98.56(14) 3_655 . ?
O10 S O9 98.56(14) 2_665 . ?
O10 S O11 128.0(9) 4 2_665 ?
O10 S O11 54.2(9) . 2_665 ?
O10 S O11 40.2(9) 3_655 2_665 ?
O10 S O11 115.9(9) 2_665 2_665 ?
O9 S O11 119.8(8) . 2_665 ?
O10 S O11 54.2(9) 4 3_655 ?
O10 S O11 40.2(9) . 3_655 ?
O10 S O11 115.9(9) 3_655 3_655 ?
O10 S O11 128.0(9) 2_665 3_655 ?
O9 S O11 119.8(8) . 3_655 ?
O11 S O11 75.7(7) 2_665 3_655 ?
O10 S O11 40.2(9) 4 . ?
O10 S O11 115.9(9) . . ?
O10 S O11 128.0(9) 3_655 . ?
O10 S O11 54.2(9) 2_665 . ?
O9 S O11 119.8(8) . . ?
O11 S O11 120.3(16) 2_665 . ?
O11 S O11 75.7(7) 3_655 . ?
O10 S O11 115.9(9) 4 4 ?
O10 S O11 128.0(9) . 4 ?
O10 S O11 54.2(9) 3_655 4 ?
O10 S O11 40.2(9) 2_665 4 ?
O9 S O11 119.8(8) . 4 ?
O11 S O11 75.7(7) 2_665 4 ?
O11 S O11 120.3(16) 3_655 4 ?
O11 S O11 75.7(7) . 4 ?
O10 S O12 94.32(7) 4 4 ?
O10 S O12 13.47(2) . 4 ?
O10 S O12 79.87(6) 3_655 4 ?
O10 S O12 150.7(2) 2_665 4 ?
O9 S O12 109.75(11) . 4 ?
O11 S O12 42.4(9) 2_665 4 ?
O11 S O12 41.2(9) 3_655 4 ?
O11 S O12 113.7(9) . 4 ?
O11 S O12 114.6(9) 4 4 ?
O10 S O12 79.87(6) 4 3_655 ?
O10 S O12 150.7(2) . 3_655 ?
O10 S O12 94.32(7) 3_655 3_655 ?
O10 S O12 13.47(2) 2_665 3_655 ?
O9 S O12 109.75(11) . 3_655 ?
O11 S O12 113.7(9) 2_665 3_655 ?
O11 S O12 114.6(9) 3_655 3_655 ?
O11 S O12 42.4(9) . 3_655 ?
O11 S O12 41.2(9) 4 3_655 ?
O12 S O12 140.5(2) 4 3_655 ?
O10 S O12 13.47(2) 4 2_665 ?
O10 S O12 79.87(6) . 2_665 ?
O10 S O12 150.7(2) 3_655 2_665 ?
O10 S O12 94.32(7) 2_665 2_665 ?
O9 S O12 109.75(11) . 2_665 ?
O11 S O12 114.6(9) 2_665 2_665 ?
O11 S O12 42.4(9) 3_655 2_665 ?
O11 S O12 41.2(9) . 2_665 ?
O11 S O12 113.7(9) 4 2_665 ?
O12 S O12 83.45(7) 4 2_665 ?
O12 S O12 83.45(7) 3_655 2_665 ?
O12 O10 O11 94.3(11) 4 3_655 ?
O12 O10 O11 57.0(8) 4 2_665 ?
O11 O10 O11 100.8(20) 3_655 2_665 ?
O12 O10 S 115.23(11) 4 . ?
O11 O10 S 71.7(10) 3_655 . ?
O11 O10 S 64.2(7) 2_665 . ?
O10 O12 O11 63.2(9) 3_655 2_665 ?
O10 O12 O11 104.8(8) 3_655 4 ?
O11 O12 O11 105.4(18) 2_665 4 ?
O10 O12 S 51.30(9) 3_655 . ?
O11 O12 S 60.0(8) 2_665 . ?
O11 O12 S 59.7(8) 4 . ?
O10 O11 O12 22.5(5) 4 2_665 ?
O10 O11 O12 136.8(17) 4 3_655 ?
O12 O11 O12 155.9(15) 2_665 3_655 ?
O10 O11 O10 118.9(14) 4 2_665 ?
O12 O11 O10 137.8(13) 2_665 2_665 ?
O12 O11 O10 18.2(3) 3_655 2_665 ?
O10 O11 S 68.1(9) 4 . ?
O12 O11 S 78.8(10) 2_665 . ?
O12 O11 S 77.9(10) 3_655 . ?
O10 O11 S 61.6(7) 2_665 . ?
O10 O11 O11 46.2(14) 4 3_655 ?
O12 O11 O11 37.9(13) 2_665 3_655 ?
O12 O11 O11 125.4(12) 3_655 3_655 ?
O10 O11 O11 112.3(9) 2_665 3_655 ?
S O11 O11 52.2(3) . 3_655 ?
O10 O11 O11 120.2(9) 4 4 ?
O12 O11 O11 126.6(12) 2_665 4 ?
O12 O11 O11 36.7(13) 3_655 4 ?
O10 O11 O11 33.0(11) 2_665 4 ?
S O11 O11 52.2(4) . 4 ?
O11 O11 O11 90.000(5) 3_655 4 ?

_refine_diff_density_max    0.504
_refine_diff_density_min   -0.470
_refine_diff_density_rms    0.092



data_vbiq
_database_code_CSD 190302
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C16 H36 N2 Na4 O25 V2'
_chemical_formula_weight          850.31
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'V'  'V'   0.3005   0.5294
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    9.664(6)
_cell_length_b                    12.009(4)
_cell_length_c                    14.629(4)
_cell_angle_alpha                 97.69(2)
_cell_angle_beta                  101.01(4)
_cell_angle_gamma                 99.78(4)
_cell_volume                      1617.9(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     12
_cell_measurement_theta_min       10
_cell_measurement_theta_max       11

_exptl_crystal_description        'prism'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           .1
_exptl_crystal_size_mid           .1
_exptl_crystal_size_min           .1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.745
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              872
_exptl_absorpt_coefficient_mu     0.732
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        
'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method        ' \w scans'
_diffrn_standards_number          1
_diffrn_standards_interval_count  120
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             3283
_diffrn_reflns_av_R_equivalents   0.0131
_diffrn_reflns_av_sigmaI/netI     0.0330
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.75
_diffrn_reflns_theta_max          20.04
_reflns_number_total              3039
_reflns_number_observed           2392
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'SIEMENS SHELXTL Plus'
_computing_cell_refinement        'SIEMENS SHELXTL Plus'
_computing_data_reduction         'SIEMENS SHELXTL Plus'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     SHELXLTL-Plus
_computing_publication_material   SHELXL-93

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5267P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3039
_refine_ls_number_parameters      448
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0671
_refine_ls_R_factor_obs           0.0566
_refine_ls_wR_factor_all          0.1788
_refine_ls_wR_factor_obs          0.1724
_refine_ls_goodness_of_fit_all    1.042
_refine_ls_goodness_of_fit_obs    1.157
_refine_ls_restrained_S_all       1.042
_refine_ls_restrained_S_obs       1.157
_refine_ls_shift/esd_max          0.019
_refine_ls_shift/esd_mean         0.001

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V V 0.20842(8) 0.78770(7) 0.21450(5) 0.0256(2) Uani 1 d . .
O1 O 0.1693(3) 0.8755(3) 0.3313(2) 0.0342(9) Uani 1 d . .
O2 O 0.0339(5) 0.8943(4) 0.4334(3) 0.085(2) Uani 1 d . .
O3 O 0.0735(3) 0.9036(3) 0.1560(2) 0.0362(10) Uani 1 d . .
O4 O -0.1405(4) 0.9423(3) 0.1154(3) 0.0490(11) Uani 1 d . .
O6 O 0.3533(3) 0.8824(3) 0.2133(2) 0.0333(9) Uani 1 d . .
O7 O 0.2648(3) 0.6910(3) 0.2709(2) 0.0380(10) Uani 1 d . .
O5 O 0.1634(3) 0.7097(3) 0.0902(2) 0.0303(9) Uani 1 d . .
N N -0.0233(4) 0.7074(3) 0.2137(2) 0.0243(10) Uani 1 d . .
C1 C 0.0588(6) 0.8426(4) 0.3623(4) 0.041(2) Uani 1 d . .
C2 C -0.0413(5) 0.7354(4) 0.3102(3) 0.0353(15) Uani 1 d . .
H2A H -0.0216(5) 0.6739(4) 0.3431(3) 0.080 Uiso 1 d R .
H2B H -0.1390(5) 0.7423(4) 0.3097(3) 0.080 Uiso 1 d R .
C3 C -0.1257(5) 0.7557(4) 0.1484(3) 0.0332(14) Uani 1 d . .
H3A H -0.2142(5) 0.7540(4) 0.1694(3) 0.080 Uiso 1 d R .
H3B H -0.1473(5) 0.7092(4) 0.0868(3) 0.080 Uiso 1 d R .
C4 C -0.0604(5) 0.8764(4) 0.1410(3) 0.0331(15) Uani 1 d . .
C5 C -0.0468(5) 0.5817(4) 0.1855(3) 0.0285(14) Uani 1 d . .
H5A H -0.1435(5) 0.5484(4) 0.1876(3) 0.080 Uiso 1 d R .
H5B H 0.0172(5) 0.5526(4) 0.2308(3) 0.080 Uiso 1 d R .
C6 C -0.0199(5) 0.5446(4) 0.0891(3) 0.0214(12) Uani 1 d . .
C7 C 0.0824(5) 0.6051(4) 0.0499(3) 0.0227(13) Uani 1 d . .
C8 C -0.1005(5) 0.4400(4) 0.0380(3) 0.0234(13) Uani 1 d . .
H8A H -0.1704(5) 0.3974(4) 0.0655(3) 0.080 Uiso 1 d R .
V' V 0.54741(9) 1.28027(7) 0.20645(6) 0.0314(2) Uani 1 d . .
O1' O 0.4819(4) 1.2574(3) 0.3280(2) 0.0459(11) Uani 1 d . .
O2' O 0.3987(5) 1.3297(4) 0.4480(3) 0.0649(13) Uani 1 d . .
O3' O 0.3312(3) 1.1773(3) 0.1500(2) 0.0375(10) Uani 1 d . .
O4' O 0.1022(4) 1.1761(3) 0.0891(3) 0.0521(12) Uani 1 d . .
O5' O 0.5331(3) 1.3110(3) 0.0828(2) 0.0336(9) Uani 1 d . .
O6' O 0.6078(4) 1.1606(3) 0.1939(3) 0.0453(11) Uani 1 d . .
O7' O 0.6839(4) 1.3808(3) 0.2618(3) 0.0491(12) Uani 1 d . .
N' N 0.3963(4) 1.4040(3) 0.2179(3) 0.0298(11) Uani 1 d . .
C1' C 0.4239(6) 1.3308(5) 0.3686(4) 0.042(2) Uani 1 d . .
C2' C 0.3881(7) 1.4249(5) 0.3182(4) 0.048(2) Uani 1 d . .
H2'A H 0.2925(7) 1.4343(5) 0.3220(4) 0.080 Uiso 1 d R .
H2'B H 0.4536(7) 1.4950(5) 0.3491(4) 0.080 Uiso 1 d R .
C3' C 0.2530(5) 1.3538(4) 0.1557(4) 0.0363(15) Uani 1 d . .
H3'A H 0.2463(5) 1.3857(4) 0.0987(4) 0.080 Uiso 1 d R .
H3'B H 0.1795(5) 1.3750(4) 0.1862(4) 0.080 Uiso 1 d R .
C4' C 0.2258(6) 1.2256(4) 0.1301(3) 0.036(2) Uani 1 d . .
C5' C 0.4614(5) 1.5131(4) 0.1921(3) 0.0325(14) Uani 1 d . .
H5'A H 0.5529(5) 1.5430(4) 0.2347(3) 0.080 Uiso 1 d R .
H5'B H 0.4008(5) 1.5675(4) 0.2005(3) 0.080 Uiso 1 d R .
C6' C 0.4825(4) 1.5022(4) 0.0926(3) 0.0230(13) Uani 1 d . .
C7' C 0.5175(5) 1.4067(4) 0.0459(3) 0.0240(13) Uani 1 d . .
C8' C 0.4646(5) 1.5932(4) 0.0456(3) 0.0248(13) Uani 1 d . .
H8'A H 0.4392(5) 1.6589(4) 0.0783(3) 0.080 Uiso 1 d R .
Na1 Na 0.4065(2) 1.0031(2) 0.09868(14) 0.0394(6) Uani 1 d . .
Na2 Na 0.0000 1.0000 0.0000 0.138(2) Uani 1 d S .
Na3 Na -0.0807(3) 1.1416(2) 0.1764(2) 0.0706(8) Uani 1 d . .
Na4 Na 0.3197(3) 0.9575(2) 0.4947(2) 0.0715(8) Uani 1 d . .
Na5 Na 0.0422(4) 1.1187(4) 0.4326(3) 0.0418(11) Uani 0.50 d P .
O1W O 0.5714(3) 0.9000(3) 0.0419(2) 0.0387(10) Uani 1 d . .
O2W O -0.2412(4) 1.1448(3) 0.0261(2) 0.0485(11) Uani 1 d . .
O3W O 0.2713(5) 1.1403(4) 0.5266(3) 0.0781(15) Uani 1 d . .
O4W O 0.4740(4) 1.0370(3) 0.3867(3) 0.0493(11) Uani 1 d . .
O5W O 0.6320(4) 0.8343(4) 0.2767(3) 0.0764(15) Uani 1 d . .
O6W O -0.0465(4) 1.3199(4) 0.2647(3) 0.0657(14) Uani 1 d . .
O7W O 0.1311(6) 1.1127(4) 0.2971(3) 0.078(2) Uani 1 d . .
O8W O -0.2001(6) 1.0672(5) 0.3246(4) 0.114(2) Uani 1 d . .
O9W O 0.3542(8) 0.7563(5) 0.4626(4) 0.153(3) Uani 1 d . .
O10W O 0.0714(12) 1.3372(8) 0.4550(5) 0.216(4) Uani 1 d . .
O11W O 0.7927(12) 1.4452(17) 0.4575(7) 0.452(12) Uani 1 d . .

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
V 0.0175(4) 0.0310(5) 0.0281(5) -0.0006(4) 0.0056(4) 0.0078(4)
O1 0.021(2) 0.047(2) 0.033(2) -0.005(2) 0.0095(15) 0.006(2)
O2 0.096(3) 0.084(3) 0.061(3) -0.040(2) 0.056(2) -0.025(3)
O3 0.014(2) 0.039(2) 0.055(2) 0.011(2) 0.003(2) 0.0068(15)
O4 0.024(2) 0.043(2) 0.080(3) 0.019(2) -0.003(2) 0.016(2)
O6 0.019(2) 0.038(2) 0.041(2) -0.001(2) 0.0091(15) 0.0025(15)
O7 0.034(2) 0.044(2) 0.041(2) 0.011(2) 0.009(2) 0.019(2)
O5 0.028(2) 0.028(2) 0.031(2) -0.0021(15) 0.0106(15) -0.0049(15)
N 0.024(2) 0.029(2) 0.022(2) 0.002(2) 0.008(2) 0.008(2)
C1 0.057(3) 0.036(3) 0.031(3) -0.002(3) 0.015(3) 0.015(3)
C2 0.034(3) 0.040(3) 0.029(3) -0.010(2) 0.016(2) 0.001(3)
C3 0.029(3) 0.035(3) 0.034(3) 0.003(2) 0.005(2) 0.006(2)
C4 0.025(3) 0.043(3) 0.030(3) 0.000(2) 0.001(2) 0.013(3)
C5 0.029(3) 0.025(3) 0.032(3) 0.000(2) 0.015(2) 0.004(2)
C6 0.023(2) 0.024(2) 0.024(3) 0.006(2) 0.012(2) 0.014(2)
C7 0.020(2) 0.025(3) 0.023(3) 0.000(2) 0.005(2) 0.008(2)
C8 0.015(2) 0.025(3) 0.031(3) 0.008(2) 0.006(2) 0.003(2)
V' 0.0253(5) 0.0328(5) 0.0391(5) 0.0100(4) 0.0072(4) 0.0107(4)
O1' 0.056(2) 0.048(2) 0.041(2) 0.013(2) 0.016(2) 0.019(2)
O2' 0.088(3) 0.077(3) 0.047(2) 0.030(2) 0.030(2) 0.031(2)
O3' 0.026(2) 0.034(2) 0.053(2) 0.005(2) 0.007(2) 0.009(2)
O4' 0.023(2) 0.057(2) 0.068(3) 0.009(2) 0.002(2) -0.005(2)
O5' 0.044(2) 0.030(2) 0.038(2) 0.0144(15) 0.022(2) 0.019(2)
O6' 0.043(2) 0.038(2) 0.059(2) 0.016(2) 0.008(2) 0.017(2)
O7' 0.033(2) 0.040(2) 0.067(3) 0.002(2) 0.000(2) 0.006(2)
N' 0.033(2) 0.031(2) 0.032(2) 0.009(2) 0.017(2) 0.010(2)
C1' 0.044(3) 0.050(3) 0.033(3) 0.015(3) 0.009(3) 0.007(3)
C2' 0.070(4) 0.049(3) 0.039(3) 0.017(3) 0.027(3) 0.022(3)
C3' 0.018(3) 0.047(3) 0.046(3) 0.016(3) 0.009(2) 0.006(2)
C4' 0.035(3) 0.043(3) 0.030(3) 0.007(2) 0.016(2) 0.001(3)
C5' 0.038(3) 0.027(3) 0.038(3) 0.007(2) 0.016(2) 0.011(2)
C6' 0.007(2) 0.028(3) 0.034(3) 0.004(2) 0.010(2) 0.002(2)
C7' 0.018(2) 0.024(3) 0.033(3) 0.009(2) 0.011(2) 0.003(2)
C8' 0.019(2) 0.019(2) 0.038(3) 0.005(2) 0.011(2) 0.003(2)
Na1 0.0395(11) 0.0379(11) 0.0443(11) 0.0073(9) 0.0161(9) 0.0093(9)
Na2 0.217(5) 0.091(3) 0.056(2) 0.004(2) 0.023(3) -0.093(3)
Na3 0.058(2) 0.070(2) 0.077(2) 0.0050(14) 0.0115(13) 0.0048(13)
Na4 0.0518(15) 0.081(2) 0.069(2) 0.0019(14) -0.0107(13) 0.0128(13)
Na5 0.031(2) 0.065(3) 0.033(2) 0.002(2) 0.016(2) 0.014(2)
O1W 0.030(2) 0.044(2) 0.046(2) 0.007(2) 0.010(2) 0.015(2)
O2W 0.029(2) 0.063(2) 0.048(2) 0.018(2) 0.003(2) -0.005(2)
O3W 0.091(3) 0.070(3) 0.082(3) 0.013(2) 0.039(3) 0.017(3)
O4W 0.043(2) 0.054(2) 0.045(2) 0.004(2) 0.001(2) 0.007(2)
O5W 0.046(2) 0.123(4) 0.068(3) 0.001(3) 0.015(2) 0.047(2)
O6W 0.048(2) 0.070(3) 0.084(3) 0.016(2) 0.019(2) 0.016(2)
O7W 0.112(4) 0.056(3) 0.059(3) 0.008(2) 0.004(3) 0.018(3)
O8W 0.070(3) 0.107(4) 0.161(5) 0.040(4) -0.003(4) 0.021(3)
O9W 0.224(7) 0.109(4) 0.092(4) -0.013(3) -0.063(4) 0.078(4)
O10W 0.375(11) 0.226(7) 0.103(5) 0.066(5) 0.066(6) 0.168(7)
O11W 0.198(9) 0.861(32) 0.127(7) -0.087(13) 0.044(7) -0.239(15)

_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
V O7 1.620(4) . ?
V O6 1.652(3) . ?
V O5 1.864(3) . ?
V O1 2.019(3) . ?
V O3 2.209(3) . ?
V N 2.280(4) . ?
O1 C1 1.261(7) . ?
O1 Na4 2.520(4) . ?
O2 C1 1.224(6) . ?
O2 Na5 2.236(6) 2_576 ?
O2 Na4 2.677(5) . ?
O2 Na5 2.683(7) . ?
O3 C4 1.249(6) . ?
O3 Na2 2.724(3) . ?
O4 C4 1.242(6) . ?
O4 Na3 2.371(4) . ?
O4 Na2 2.458(4) . ?
O6 Na1 2.430(4) . ?
O5 C7 1.354(5) . ?
N C2 1.458(6) . ?
N C5 1.478(6) . ?
N C3 1.486(6) . ?
C1 C2 1.485(7) . ?
C1 Na4 2.872(6) . ?
C3 C4 1.506(7) . ?
C4 Na2 2.790(5) . ?
C5 C6 1.504(7) . ?
C6 C7 1.386(6) . ?
C6 C8 1.392(6) . ?
C7 C8 1.381(6) 2_565 ?
C8 C7 1.381(6) 2_565 ?
V' O7' 1.626(4) . ?
V' O6' 1.641(4) . ?
V' O5' 1.878(3) . ?
V' O1' 2.035(4) . ?
V' O3' 2.183(3) . ?
V' N' 2.265(4) . ?
V' Na1 3.414(2) . ?
O1' C1' 1.265(7) . ?
O2' C1' 1.233(6) . ?
O3' C4' 1.262(6) . ?
O3' Na1 2.403(4) . ?
O4' C4' 1.237(6) . ?
O4' Na2 2.282(4) . ?
O4' Na3 2.384(5) . ?
O5' C7' 1.353(6) . ?
O6' Na1 2.513(4) . ?
N' C2' 1.475(6) . ?
N' C3' 1.482(6) . ?
N' C5' 1.483(6) . ?
C1' C2' 1.483(8) . ?
C3' C4' 1.499(7) . ?
C5' C6' 1.499(7) . ?
C6' C7' 1.381(7) . ?
C6' C8' 1.384(7) . ?
C7' C8' 1.383(7) 2_685 ?
C8' C7' 1.383(7) 2_685 ?
Na1 O1W 2.380(4) . ?
Na1 O2W 2.469(4) 2_575 ?
Na1 O1W 2.521(4) 2_675 ?
Na1 Na1 3.686(4) 2_675 ?
Na1 Na2 3.910(3) . ?
Na2 O4' 2.282(4) 2_575 ?
Na2 O4 2.458(4) 2_575 ?
Na2 O3 2.724(3) 2_575 ?
Na2 C4 2.790(5) 2_575 ?
Na2 Na3 3.195(3) 2_575 ?
Na2 Na3 3.195(3) . ?
Na2 Na1 3.910(3) 2_575 ?
Na3 O6W 2.284(5) . ?
Na3 O2W 2.445(4) . ?
Na3 O7W 2.541(6) . ?
Na3 O8W 2.819(7) . ?
Na3 Na5 3.771(5) . ?
Na4 O3W 2.326(5) . ?
Na4 O4W 2.365(5) 2_676 ?
Na4 O9W 2.490(7) . ?
Na4 O4W 2.539(5) . ?
Na4 Na4 3.428(6) 2_676 ?
Na4 Na5 3.614(5) . ?
Na4 Na5 3.847(5) 2_576 ?
Na5 O2 2.236(6) 2_576 ?
Na5 O7W 2.303(6) . ?
Na5 O3W 2.325(6) . ?
Na5 O8W 2.489(7) . ?
Na5 O10W 2.561(10) . ?
Na5 Na5 3.742(9) 2_576 ?
Na5 Na4 3.846(5) 2_576 ?
O1W Na1 2.521(4) 2_675 ?
O2W Na1 2.469(4) 2_575 ?
O4W Na4 2.365(4) 2_676 ?

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
O7 V O6 106.2(2) . . ?
O7 V O5 100.9(2) . . ?
O6 V O5 100.8(2) . . ?
O7 V O1 92.8(2) . . ?
O6 V O1 94.36(15) . . ?
O5 V O1 155.73(14) . . ?
O7 V O3 162.4(2) . . ?
O6 V O3 89.20(15) . . ?
O5 V O3 84.12(14) . . ?
O1 V O3 77.19(14) . . ?
O7 V N 90.1(2) . . ?
O6 V N 161.7(2) . . ?
O5 V N 83.83(14) . . ?
O1 V N 76.17(13) . . ?
O3 V N 73.54(13) . . ?
C1 O1 V 121.6(3) . . ?
C1 O1 Na4 92.8(3) . . ?
V O1 Na4 133.6(2) . . ?
C1 O2 Na5 146.5(4) . 2_576 ?
C1 O2 Na4 86.4(4) . . ?
Na5 O2 Na4 102.7(2) 2_576 . ?
C1 O2 Na5 114.4(4) . . ?
Na5 O2 Na5 98.6(2) 2_576 . ?
Na4 O2 Na5 84.8(2) . . ?
C4 O3 V 120.3(3) . . ?
C4 O3 Na2 79.9(3) . . ?
V O3 Na2 142.7(2) . . ?
C4 O4 Na3 121.8(3) . . ?
C4 O4 Na2 91.9(3) . . ?
Na3 O4 Na2 82.81(13) . . ?
V O6 Na1 131.5(2) . . ?
C7 O5 V 131.6(3) . . ?
C2 N C5 109.8(4) . . ?
C2 N C3 109.9(4) . . ?
C5 N C3 110.5(3) . . ?
C2 N V 106.3(3) . . ?
C5 N V 109.5(3) . . ?
C3 N V 110.7(3) . . ?
O2 C1 O1 122.5(5) . . ?
O2 C1 C2 120.1(5) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 Na4 68.5(3) . . ?
O1 C1 Na4 61.2(3) . . ?
C2 C1 Na4 150.6(4) . . ?
N C2 C1 112.0(4) . . ?
N C3 C4 110.6(4) . . ?
O4 C4 O3 122.7(5) . . ?
O4 C4 C3 119.4(4) . . ?
O3 C4 C3 117.8(5) . . ?
O4 C4 Na2 61.7(3) . . ?
O3 C4 Na2 74.0(3) . . ?
C3 C4 Na2 138.0(3) . . ?
N C5 C6 113.7(4) . . ?
C7 C6 C8 118.2(4) . . ?
C7 C6 C5 124.6(4) . . ?
C8 C6 C5 117.1(4) . . ?
O5 C7 C8 116.6(4) . 2_565 ?
O5 C7 C6 124.1(4) . . ?
C8 C7 C6 119.2(4) 2_565 . ?
C7 C8 C6 122.6(4) 2_565 . ?
O7' V' O6' 106.8(2) . . ?
O7' V' O5' 100.0(2) . . ?
O6' V' O5' 99.2(2) . . ?
O7' V' O1' 92.5(2) . . ?
O6' V' O1' 95.4(2) . . ?
O5' V' O1' 157.2(2) . . ?
O7' V' O3' 164.1(2) . . ?
O6' V' O3' 87.6(2) . . ?
O5' V' O3' 84.04(14) . . ?
O1' V' O3' 79.11(14) . . ?
O7' V' N' 90.5(2) . . ?
O6' V' N' 161.3(2) . . ?
O5' V' N' 84.27(14) . . ?
O1' V' N' 76.51(15) . . ?
O3' V' N' 74.46(14) . . ?
O7' V' Na1 150.78(14) . . ?
O6' V' Na1 44.19(13) . . ?
O5' V' Na1 84.81(10) . . ?
O1' V' Na1 93.64(11) . . ?
O3' V' Na1 44.43(10) . . ?
N' V' Na1 118.67(11) . . ?
C1' O1' V' 120.7(3) . . ?
C4' O3' V' 120.1(3) . . ?
C4' O3' Na1 139.3(3) . . ?
V' O3' Na1 96.09(14) . . ?
C4' O4' Na2 135.3(4) . . ?
C4' O4' Na3 120.2(3) . . ?
Na2 O4' Na3 86.39(14) . . ?
C7' O5' V' 131.9(3) . . ?
V' O6' Na1 108.7(2) . . ?
C2' N' C3' 111.5(4) . . ?
C2' N' C5' 108.9(4) . . ?
C3' N' C5' 111.5(4) . . ?
C2' N' V' 106.2(3) . . ?
C3' N' V' 110.2(3) . . ?
C5' N' V' 108.2(3) . . ?
O2' C1' O1' 123.7(5) . . ?
O2' C1' C2' 118.6(5) . . ?
O1' C1' C2' 117.6(5) . . ?
N' C2' C1' 112.9(5) . . ?
N' C3' C4' 113.4(4) . . ?
O4' C4' O3' 125.3(5) . . ?
O4' C4' C3' 117.2(5) . . ?
O3' C4' C3' 117.5(4) . . ?
N' C5' C6' 114.2(4) . . ?
C7' C6' C8' 118.8(4) . . ?
C7' C6' C5' 123.6(4) . . ?
C8' C6' C5' 117.5(4) . . ?
O5' C7' C6' 124.5(4) . . ?
O5' C7' C8' 117.0(4) . 2_685 ?
C6' C7' C8' 118.4(4) . 2_685 ?
C7' C8' C6' 122.7(4) 2_685 . ?
O1W Na1 O3' 152.67(14) . . ?
O1W Na1 O6 96.04(14) . . ?
O3' Na1 O6 103.99(14) . . ?
O1W Na1 O2W 79.05(14) . 2_575 ?
O3' Na1 O2W 119.38(15) . 2_575 ?
O6 Na1 O2W 88.45(13) . 2_575 ?
O1W Na1 O6' 91.69(14) . . ?
O3' Na1 O6' 65.91(13) . . ?
O6 Na1 O6' 103.28(13) . . ?
O2W Na1 O6' 165.8(2) 2_575 . ?
O1W Na1 O1W 82.49(14) . 2_675 ?
O3' Na1 O1W 81.01(13) . 2_675 ?
O6 Na1 O1W 169.48(13) . 2_675 ?
O2W Na1 O1W 81.05(13) 2_575 2_675 ?
O6' Na1 O1W 87.18(13) . 2_675 ?
O1W Na1 V' 115.59(11) . . ?
O3' Na1 V' 39.49(8) . . ?
O6 Na1 V' 111.03(10) . . ?
O2W Na1 V' 152.98(12) 2_575 . ?
O6' Na1 V' 27.08(9) . . ?
O1W Na1 V' 78.78(9) 2_675 . ?
O1W Na1 Na1 42.69(10) . 2_675 ?
O3' Na1 Na1 117.82(13) . 2_675 ?
O6 Na1 Na1 137.76(13) . 2_675 ?
O2W Na1 Na1 76.76(11) 2_575 2_675 ?
O6' Na1 Na1 89.17(12) . 2_675 ?
O1W Na1 Na1 39.80(9) 2_675 2_675 ?
V' Na1 Na1 98.38(8) . 2_675 ?
O1W Na1 Na2 132.27(10) . . ?
O3' Na1 Na2 65.75(9) . . ?
O6 Na1 Na2 92.86(10) . . ?
O2W Na1 Na2 54.39(10) 2_575 . ?
O6' Na1 Na2 131.38(11) . . ?
O1W Na1 Na2 80.68(10) 2_675 . ?
V' Na1 Na2 104.35(7) . . ?
Na1 Na1 Na2 108.88(8) 2_675 . ?
O4' Na2 O4' 180.0 2_575 . ?
O4' Na2 O4 86.53(13) 2_575 . ?
O4' Na2 O4 93.47(13) . . ?
O4' Na2 O4 93.47(13) 2_575 2_575 ?
O4' Na2 O4 86.53(13) . 2_575 ?
O4 Na2 O4 179.998(2) . 2_575 ?
O4' Na2 O3 88.94(12) 2_575 2_575 ?
O4' Na2 O3 91.06(12) . 2_575 ?
O4 Na2 O3 130.44(11) . 2_575 ?
O4 Na2 O3 49.56(11) 2_575 2_575 ?
O4' Na2 O3 91.06(12) 2_575 . ?
O4' Na2 O3 88.94(12) . . ?
O4 Na2 O3 49.56(11) . . ?
O4 Na2 O3 130.44(11) 2_575 . ?
O3 Na2 O3 180.0 2_575 . ?
O4' Na2 C4 79.70(14) 2_575 . ?
O4' Na2 C4 100.30(14) . . ?
O4 Na2 C4 26.41(13) . . ?
O4 Na2 C4 153.59(13) 2_575 . ?
O3 Na2 C4 153.86(12) 2_575 . ?
O3 Na2 C4 26.14(12) . . ?
O4' Na2 C4 100.30(14) 2_575 2_575 ?
O4' Na2 C4 79.70(14) . 2_575 ?
O4 Na2 C4 153.59(13) . 2_575 ?
O4 Na2 C4 26.41(13) 2_575 2_575 ?
O3 Na2 C4 26.14(12) 2_575 2_575 ?
O3 Na2 C4 153.86(12) . 2_575 ?
C4 Na2 C4 179.999(1) . 2_575 ?
O4' Na2 Na3 48.14(11) 2_575 2_575 ?
O4' Na2 Na3 131.86(11) . 2_575 ?
O4 Na2 Na3 132.58(10) . 2_575 ?
O4 Na2 Na3 47.42(10) 2_575 2_575 ?
O3 Na2 Na3 70.68(9) 2_575 2_575 ?
O3 Na2 Na3 109.32(9) . 2_575 ?
C4 Na2 Na3 115.69(12) . 2_575 ?
C4 Na2 Na3 64.31(12) 2_575 2_575 ?
O4' Na2 Na3 131.86(11) 2_575 . ?
O4' Na2 Na3 48.14(11) . . ?
O4 Na2 Na3 47.42(10) . . ?
O4 Na2 Na3 132.58(10) 2_575 . ?
O3 Na2 Na3 109.32(9) 2_575 . ?
O3 Na2 Na3 70.68(9) . . ?
C4 Na2 Na3 64.31(12) . . ?
C4 Na2 Na3 115.69(12) 2_575 . ?
Na3 Na2 Na3 180.0 2_575 . ?
O4' Na2 Na1 72.01(11) 2_575 2_575 ?
O4' Na2 Na1 107.99(11) . 2_575 ?
O4 Na2 Na1 70.44(9) . 2_575 ?
O4 Na2 Na1 109.56(9) 2_575 2_575 ?
O3 Na2 Na1 61.30(8) 2_575 2_575 ?
O3 Na2 Na1 118.70(8) . 2_575 ?
C4 Na2 Na1 92.70(11) . 2_575 ?
C4 Na2 Na1 87.30(11) 2_575 2_575 ?
Na3 Na2 Na1 101.40(7) 2_575 2_575 ?
Na3 Na2 Na1 78.60(7) . 2_575 ?
O4' Na2 Na1 107.99(11) 2_575 . ?
O4' Na2 Na1 72.01(11) . . ?
O4 Na2 Na1 109.56(9) . . ?
O4 Na2 Na1 70.44(9) 2_575 . ?
O3 Na2 Na1 118.70(8) 2_575 . ?
O3 Na2 Na1 61.30(8) . . ?
C4 Na2 Na1 87.30(11) . . ?
C4 Na2 Na1 92.70(11) 2_575 . ?
Na3 Na2 Na1 78.60(7) 2_575 . ?
Na3 Na2 Na1 101.40(7) . . ?
Na1 Na2 Na1 180.0 2_575 . ?
O6W Na3 O4 166.0(2) . . ?
O6W Na3 O4' 99.6(2) . . ?
O4 Na3 O4' 93.2(2) . . ?
O6W Na3 O2W 106.3(2) . . ?
O4 Na3 O2W 80.76(15) . . ?
O4' Na3 O2W 83.4(2) . . ?
O6W Na3 O7W 85.8(2) . . ?
O4 Na3 O7W 90.6(2) . . ?
O4' Na3 O7W 81.2(2) . . ?
O2W Na3 O7W 161.8(2) . . ?
O6W Na3 O8W 84.2(2) . . ?
O4 Na3 O8W 81.9(2) . . ?
O4' Na3 O8W 155.5(2) . . ?
O2W Na3 O8W 119.1(2) . . ?
O7W Na3 O8W 74.8(2) . . ?
O6W Na3 Na2 143.9(2) . . ?
O4 Na3 Na2 49.77(11) . . ?
O4' Na3 Na2 45.47(10) . . ?
O2W Na3 Na2 67.25(12) . . ?
O7W Na3 Na2 94.97(14) . . ?
O8W Na3 Na2 130.87(15) . . ?
O6W Na3 Na5 71.94(15) . . ?
O4 Na3 Na5 97.27(14) . . ?
O4' Na3 Na5 116.66(14) . . ?
O2W Na3 Na5 159.99(15) . . ?
O7W Na3 Na5 36.66(14) . . ?
O8W Na3 Na5 41.30(13) . . ?
Na2 Na3 Na5 126.18(11) . . ?
O3W Na4 O4W 103.2(2) . 2_676 ?
O3W Na4 O9W 175.9(3) . . ?
O4W Na4 O9W 78.8(2) 2_676 . ?
O3W Na4 O1 104.4(2) . . ?
O4W Na4 O1 149.2(2) 2_676 . ?
O9W Na4 O1 74.6(2) . . ?
O3W Na4 O4W 87.0(2) . . ?
O4W Na4 O4W 91.4(2) 2_676 . ?
O9W Na4 O4W 96.6(2) . . ?
O1 Na4 O4W 76.55(14) . . ?
O3W Na4 O2 84.0(2) . . ?
O4W Na4 O2 148.2(2) 2_676 . ?
O9W Na4 O2 92.5(2) . . ?
O1 Na4 O2 49.46(12) . . ?
O4W Na4 O2 120.1(2) . . ?
O3W Na4 C1 100.5(2) . . ?
O4W Na4 C1 153.3(2) 2_676 . ?
O9W Na4 C1 76.8(2) . . ?
O1 Na4 C1 26.02(13) . . ?
O4W Na4 C1 102.0(2) . . ?
O2 Na4 C1 25.17(14) . . ?
O3W Na4 Na4 96.8(2) . 2_676 ?
O4W Na4 Na4 47.77(12) 2_676 2_676 ?
O9W Na4 Na4 87.2(2) . 2_676 ?
O1 Na4 Na4 114.8(2) . 2_676 ?
O4W Na4 Na4 43.60(11) . 2_676 ?
O2 Na4 Na4 163.4(2) . 2_676 ?
C1 Na4 Na4 140.4(2) . 2_676 ?
O3W Na4 Na5 39.01(14) . . ?
O4W Na4 Na5 140.84(15) 2_676 . ?
O9W Na4 Na5 138.2(2) . . ?
O1 Na4 Na5 69.34(12) . . ?
O4W Na4 Na5 95.00(14) . . ?
O2 Na4 Na5 47.68(13) . . ?
C1 Na4 Na5 61.51(14) . . ?
Na4 Na4 Na5 126.83(15) 2_676 . ?
O3W Na4 Na5 80.3(2) . 2_576 ?
O4W Na4 Na5 115.2(2) 2_676 2_576 ?
O9W Na4 Na5 95.6(2) . 2_576 ?
O1 Na4 Na5 83.01(12) . 2_576 ?
O4W Na4 Na5 152.43(14) . 2_576 ?
O2 Na4 Na5 34.56(11) . 2_576 ?
C1 Na4 Na5 57.18(14) . 2_576 ?
Na4 Na4 Na5 161.96(14) 2_676 2_576 ?
Na5 Na4 Na5 60.12(13) . 2_576 ?
O2 Na5 O7W 173.2(3) 2_576 . ?
O2 Na5 O3W 85.1(2) 2_576 . ?
O7W Na5 O3W 91.7(2) . . ?
O2 Na5 O8W 96.5(2) 2_576 . ?
O7W Na5 O8W 85.8(2) . . ?
O3W Na5 O8W 171.9(3) . . ?
O2 Na5 O10W 93.8(3) 2_576 . ?
O7W Na5 O10W 92.2(3) . . ?
O3W Na5 O10W 89.5(3) . . ?
O8W Na5 O10W 98.2(3) . . ?
O2 Na5 O2 81.4(2) 2_576 . ?
O7W Na5 O2 92.3(2) . . ?
O3W Na5 O2 83.9(2) . . ?
O8W Na5 O2 88.6(2) . . ?
O10W Na5 O2 172.1(3) . . ?
O2 Na5 Na4 92.9(2) 2_576 . ?
O7W Na5 Na4 80.9(2) . . ?
O3W Na5 Na4 39.03(14) . . ?
O8W Na5 Na4 132.9(2) . . ?
O10W Na5 Na4 127.1(3) . . ?
O2 Na5 Na4 47.53(13) . . ?
O2 Na5 Na5 45.1(2) 2_576 2_576 ?
O7W Na5 Na5 128.5(2) . 2_576 ?
O3W Na5 Na5 82.7(2) . 2_576 ?
O8W Na5 Na5 92.9(2) . 2_576 ?
O10W Na5 Na5 138.6(3) . 2_576 ?
O2 Na5 Na5 36.22(12) . 2_576 ?
Na4 Na5 Na5 63.03(13) . 2_576 ?
O2 Na5 Na3 143.1(2) 2_576 . ?
O7W Na5 Na3 41.20(15) . . ?
O3W Na5 Na3 131.3(2) . . ?
O8W Na5 Na3 48.4(2) . . ?
O10W Na5 Na3 82.5(2) . . ?
O2 Na5 Na3 105.10(15) . . ?
Na4 Na5 Na3 118.56(12) . . ?
Na5 Na5 Na3 131.7(2) 2_576 . ?
O2 Na5 Na4 42.76(14) 2_576 2_576 ?
O7W Na5 Na4 139.0(2) . 2_576 ?
O3W Na5 Na4 127.3(2) . 2_576 ?
O8W Na5 Na4 53.8(2) . 2_576 ?
O10W Na5 Na4 99.4(3) . 2_576 ?
O2 Na5 Na4 81.34(15) . 2_576 ?
Na4 Na5 Na4 119.88(13) . 2_576 ?
Na5 Na5 Na4 56.86(11) 2_576 2_576 ?
Na3 Na5 Na4 101.39(11) . 2_576 ?
Na1 O1W Na1 97.51(14) . 2_675 ?
Na3 O2W Na1 134.6(2) . 2_575 ?
Na5 O3W Na4 102.0(2) . . ?
Na4 O4W Na4 88.6(2) 2_676 . ?
Na5 O7W Na3 102.1(2) . . ?
Na5 O8W Na3 90.3(2) . . ?

_refine_diff_density_max    0.669
_refine_diff_density_min   -0.616
_refine_diff_density_rms    0.101