#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:21:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7114438
loop_
_publ_author_name
'Drouza, Chryssoula'
'Tolis, Vagelis'
'Gramlich, Volker'
'Raptopoulou, Cathrine'
'Terzis, Aris'
'Sigalas, Michael P.'
'Kabanos, Themistoklis A.'
'Keramidas, Anastasios D.'
_publ_section_title
;
 p-Hydroquinone???metal compounds: synthesis and crystal structure of two
 novel VV???p-hydroquinonate and VIV???p-semiquinonate speciesElectronic
 supplementary information (ESI) available: Fig. S1: four highest singly
 occupied molecular orbits (SOMOs) of 1. See
 http://www.rsc.org/suppdata/cc/b2/b207330g/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2786
_journal_paper_doi               10.1039/b207330g
_journal_year                    2002
_chemical_formula_sum            'C16 H36 N2 Na4 O25 V2'
_chemical_formula_weight         850.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.69(2)
_cell_angle_beta                 101.01(4)
_cell_angle_gamma                99.78(4)
_cell_formula_units_Z            2
_cell_length_a                   9.664(6)
_cell_length_b                   12.009(4)
_cell_length_c                   14.629(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1617.9(13)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3283
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1362P)²+1.5267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1788
_refine_ls_wR_factor_obs         0.1724
_reflns_number_observed          2392
_reflns_number_total             3039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b207330g.txt
_cod_data_source_block           vbiq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1617.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
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_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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
