#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/49/4114921.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_4114921
loop_
_publ_author_name
'Xiqu Wang'
'Lumei Liu'
'Allan J. Jacobson'
_publ_contact_author_address
;
Department of Chemistry    
University of Houston,
Houston, TX 77204-5003
;
_publ_contact_author_email       ' ajjcob@uh.edu '
_publ_contact_author_fax         ' 713 743 2787 '
_publ_contact_author_name
;
Prof. Allan J. Jacobson
;
_publ_contact_author_phone       ' 713 743 2785 '
_publ_section_title
;
 Open-Framework and Microporous Vanadium Silicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7812
_journal_page_last               7820
_journal_paper_doi               10.1021/ja020354l
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'H2.8 Na2 O12.4 Si4 V'
_chemical_formula_weight         410.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   IGNORED
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.581(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.544(4)
_cell_length_b                   8.6900(14)
_cell_length_c                   10.0607(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2268.8(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'SIEMENS SMART/CCD'
_diffrn_measurement_method       'NARROW FRAME, 0.3w'
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.2981
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6825
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00058(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    NA
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                984
_reflns_number_total             2618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020354l_12.cif
_cod_data_source_block           VSH-14Na
_cod_original_cell_volume        2268.9(6)
_cod_original_formula_sum        'H2.80 Na2 O12.40 Si4 V'
_cod_database_code               4114921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Na1 Na 0.52502(12) -0.2070(5) 0.4525(4) 0.0479(12) Uani 1 1 d .
Na2A Na 0.2391(3) 1.0794(9) -0.1516(11) 0.060(3) Uani 0.50 1 d P
Na2B Na 0.2707(4) 1.318(2) -0.1376(14) 0.137(5) Uani 0.50 1 d P
V1 V 0.5000 0.1307(2) 0.2500 0.0158(5) Uani 1 2 d S
V2 V 0.24727(12) 0.7061(3) -0.0302(3) 0.0178(8) Uani 0.50 1 d P
Si1 Si 0.36719(8) 0.6541(3) 0.1702(2) 0.0170(6) Uani 1 1 d .
Si2 Si 0.39055(8) 0.3026(3) 0.2038(2) 0.0160(5) Uani 1 1 d .
Si3 Si 0.40217(8) 0.1581(3) -0.0456(2) 0.0159(6) Uani 1 1 d .
Si4 Si 0.34860(8) 0.8348(3) -0.0872(2) 0.0178(6) Uani 1 1 d .
O1 O 0.2397(4) 0.5716(13) -0.1445(16) 0.034(3) Uani 0.50 1 d P
O2 O 0.34627(18) 0.2657(6) 0.2743(5) 0.0172(13) Uani 1 1 d .
O3 O 0.36816(19) 0.2346(6) 0.0435(6) 0.0223(14) Uani 1 1 d .
O4 O 0.29209(19) 0.8586(6) -0.0840(6) 0.0248(14) Uani 1 1 d .
O5 O 0.44522(18) 0.2339(6) 0.2941(5) 0.0176(13) Uani 1 1 d .
O6 O 0.3065(2) 0.6415(7) 0.1238(6) 0.0355(16) Uani 1 1 d .
O7 O 0.3785(2) -0.0094(6) -0.0941(6) 0.0297(16) Uani 1 1 d .
O8 O 0.38508(18) 0.7400(6) 0.0512(6) 0.0241(15) Uani 1 1 d .
O9 O 0.3948(2) 0.4883(6) 0.1924(6) 0.0327(16) Uani 1 1 d .
O10 O 0.3926(2) 0.7438(6) 0.3142(6) 0.0357(17) Uani 1 1 d .
O11 O 0.46100(19) 0.1558(7) 0.0456(5) 0.0341(17) Uani 1 1 d .
O12 O 0.5000 -0.0542(9) 0.2500 0.036(2) Uani 1 2 d S
OW1A O 0.5000 -0.404(2) 0.2500 0.050(3) Uiso 0.50 2 d SP
OW1B O 0.5038(11) -0.481(3) 0.449(3) 0.050(3) Uiso 0.25 1 d P
OW2 O 0.2591(11) 1.256(3) -0.039(3) 0.050(3) Uiso 0.258(11) 1 d P
OW3 O 0.2536(12) 1.068(4) -0.012(4) 0.050(3) Uiso 0.219(10) 1 d P
OW4 O 0.5073(11) -0.436(3) 0.364(3) 0.050(3) Uiso 0.228(9) 1 d P
OW5 O 0.2489(15) 0.571(4) -0.227(5) 0.050(3) Uiso 0.195(11) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 '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
OW4 Na1 O11 104.3(8) . 6_556
OW4 Na1 O12 101.8(9) . .
O11 Na1 O12 101.7(2) 6_556 .
OW4 Na1 O5 107.1(9) . 5_656
O11 Na1 O5 67.91(19) 6_556 5_656
O12 Na1 O5 150.9(3) . 5_656
OW4 Na1 OW1B 23.4(9) . .
O11 Na1 OW1B 88.9(6) 6_556 .
O12 Na1 OW1B 122.8(7) . .
O5 Na1 OW1B 85.1(6) 5_656 .
OW4 Na1 O8 85.0(8) . 2_645
O11 Na1 O8 158.2(2) 6_556 2_645
O12 Na1 O8 95.45(17) . 2_645
O5 Na1 O8 90.6(2) 5_656 2_645
OW1B Na1 O8 93.0(7) . 2_645
OW4 Na1 OW1A 25.9(9) . .
O11 Na1 OW1A 114.4(2) 6_556 .
O12 Na1 OW1A 76.4(4) . .
O5 Na1 OW1A 132.7(4) 5_656 .
OW1B Na1 OW1A 49.0(7) . .
O8 Na1 OW1A 82.60(16) 2_645 .
OW4 Na1 Si4 109.3(8) . 2_645
O11 Na1 Si4 131.1(2) 6_556 2_645
O12 Na1 Si4 104.93(14) . 2_645
O5 Na1 Si4 68.87(14) 5_656 2_645
OW1B Na1 Si4 109.0(7) . 2_645
O8 Na1 Si4 28.94(13) 2_645 2_645
OW1A Na1 Si4 111.34(13) . 2_645
OW4 Na1 V1 117.5(8) . 5_656
O11 Na1 V1 35.30(14) 6_556 5_656
O12 Na1 V1 125.27(19) . 5_656
O5 Na1 V1 34.45(12) 5_656 5_656
OW1B Na1 V1 94.9(6) . 5_656
O8 Na1 V1 122.92(17) 2_645 5_656
OW1A Na1 V1 139.3(2) . 5_656
Si4 Na1 V1 96.63(10) 2_645 5_656
OW4 Na1 Si3 91.7(8) . 6_556
O11 Na1 Si3 22.77(14) 6_556 6_556
O12 Na1 Si3 86.03(10) . 6_556
O5 Na1 Si3 89.57(15) 5_656 6_556
OW1B Na1 Si3 83.6(6) . 6_556
O8 Na1 Si3 176.6(2) 2_645 6_556
OW1A Na1 Si3 94.82(11) . 6_556
Si4 Na1 Si3 153.25(14) 2_645 6_556
V1 Na1 Si3 58.03(6) 5_656 6_556
OW4 Na1 V1 123.8(9) . .
O11 Na1 V1 92.66(19) 6_556 .
O12 Na1 V1 22.14(16) . .
O5 Na1 V1 128.7(2) 5_656 .
OW1B Na1 V1 143.7(7) . .
O8 Na1 V1 98.43(17) 2_645 .
OW1A Na1 V1 98.5(3) . .
Si4 Na1 V1 96.96(11) 2_645 .
V1 Na1 V1 107.08(11) 5_656 .
Si3 Na1 V1 84.09(9) 6_556 .
OW4 Na1 Na1 67.2(8) . 2_655
O11 Na1 Na1 112.4(2) 6_556 2_655
O12 Na1 Na1 34.67(18) . 2_655
O5 Na1 Na1 174.34(17) 5_656 2_655
OW1B Na1 Na1 89.2(6) . 2_655
O8 Na1 Na1 89.40(17) 2_645 2_655
OW1A Na1 Na1 41.7(3) . 2_655
Si4 Na1 Na1 112.91(13) 2_645 2_655
V1 Na1 Na1 147.01(13) 5_656 2_655
Si3 Na1 Na1 90.11(12) 6_556 2_655
V1 Na1 Na1 56.81(7) . 2_655
OW3 Na2A OW5 150(2) . 4_554
OW3 Na2A OW2 59.8(17) . .
OW5 Na2A OW2 118.3(19) 4_554 .
OW3 Na2A Na2B 91.6(15) . .
OW5 Na2A Na2B 84.3(17) 4_554 .
OW2 Na2A Na2B 34.4(8) . .
OW3 Na2A O1 149.2(14) . 4_554
OW5 Na2A O1 1.6(18) 4_554 4_554
OW2 Na2A O1 116.7(9) . 4_554
Na2B Na2A O1 82.8(5) . 4_554
OW3 Na2A O6 78.4(14) . 7_565
OW5 Na2A O6 111.0(17) 4_554 7_565
OW2 Na2A O6 130.8(9) . 7_565
Na2B Na2A O6 163.4(6) . 7_565
O1 Na2A O6 112.5(5) 4_554 7_565
OW3 Na2A O4 72.5(14) . .
OW5 Na2A O4 84.4(17) 4_554 .
OW2 Na2A O4 117.4(10) . .
Na2B Na2A O4 122.9(5) . .
O1 Na2A O4 85.2(4) 4_554 .
O6 Na2A O4 66.9(3) 7_565 .
OW3 Na2A OW2 43.5(16) . 7_575
OW5 Na2A OW2 143.6(19) 4_554 7_575
OW2 Na2A OW2 25.7(14) . 7_575
Na2B Na2A OW2 59.3(9) . 7_575
O1 Na2A OW2 142.0(8) 4_554 7_575
O6 Na2A OW2 105.2(7) 7_565 7_575
O4 Na2A OW2 114.3(8) . 7_575
OW3 Na2A O2 116.0(14) . 7_565
OW5 Na2A O2 93.1(17) 4_554 7_565
OW2 Na2A O2 84.4(9) . 7_565
Na2B Na2A O2 79.8(4) . 7_565
O1 Na2A O2 92.9(4) 4_554 7_565
O6 Na2A O2 92.6(3) 7_565 7_565
O4 Na2A O2 156.5(5) . 7_565
OW2 Na2A O2 81.0(7) 7_575 7_565
OW3 Na2A V2 51.0(14) . 7_565
OW5 Na2A V2 118.4(17) 4_554 7_565
OW2 Na2A V2 110.6(10) . 7_565
Na2B Na2A V2 139.0(5) . 7_565
O1 Na2A V2 119.6(4) 4_554 7_565
O6 Na2A V2 39.27(19) 7_565 7_565
O4 Na2A V2 39.06(17) . 7_565
OW2 Na2A V2 92.4(8) 7_575 7_565
O2 Na2A V2 127.8(3) 7_565 7_565
OW3 Na2A Na2B 127.2(15) . 4_544
OW5 Na2A Na2B 48.2(17) 4_554 4_544
OW2 Na2A Na2B 165.0(8) . 4_544
Na2B Na2A Na2B 132.5(4) . 4_544
O1 Na2A Na2B 49.7(4) 4_554 4_544
O6 Na2A Na2B 63.3(4) 7_565 4_544
O4 Na2A Na2B 59.9(3) . 4_544
OW2 Na2A Na2B 168.2(8) 7_575 4_544
O2 Na2A Na2B 101.4(4) 7_565 4_544
V2 Na2A Na2B 76.9(3) 7_565 4_544
OW3 Na2A Na2B 29.5(14) . 7_575
OW5 Na2A Na2B 164.3(18) 4_554 7_575
OW2 Na2A Na2B 46.1(9) . 7_575
Na2B Na2A Na2B 80.2(6) . 7_575
O1 Na2A Na2B 162.7(5) 4_554 7_575
O6 Na2A Na2B 84.7(4) 7_565 7_575
O4 Na2A Na2B 101.6(4) . 7_575
OW2 Na2A Na2B 21.2(7) 7_575 7_575
O2 Na2A Na2B 87.1(3) 7_565 7_575
V2 Na2A Na2B 72.9(4) 7_565 7_575
Na2B Na2A Na2B 147.0(4) 4_544 7_575
OW2 Na2B OW3 53.6(17) . 7_575
OW2 Na2B Na2A 57.3(15) . .
OW3 Na2B Na2A 105.8(10) 7_575 .
OW2 Na2B OW2 10(2) . 7_575
OW3 Na2B OW2 44.6(12) 7_575 7_575
Na2A Na2B OW2 63.5(9) . 7_575
OW2 Na2B O1 103.6(16) . 1_565
OW3 Na2B O1 51.5(10) 7_575 1_565
Na2A Na2B O1 137.4(6) . 1_565
OW2 Na2B O1 93.7(9) 7_575 1_565
OW2 Na2B OW5 126.3(19) . 1_565
OW3 Na2B OW5 74.5(15) 7_575 1_565
Na2A Na2B OW5 142.3(11) . 1_565
OW2 Na2B OW5 116.3(13) 7_575 1_565
O1 Na2B OW5 23.0(9) 1_565 1_565
OW2 Na2B OW5 90.1(19) . 4_554
OW3 Na2B OW5 137.4(15) 7_575 4_554
Na2A Na2B OW5 33.1(10) . 4_554
OW2 Na2B OW5 96.6(14) 7_575 4_554
O1 Na2B OW5 140.9(11) 1_565 4_554
OW5 Na2B OW5 127.4(6) 1_565 4_554
OW2 Na2B OW3 30.4(16) . .
OW3 Na2B OW3 83.8(13) 7_575 .
Na2A Na2B OW3 30.3(7) . .
OW2 Na2B OW3 39.3(10) 7_575 .
O1 Na2B OW3 131.6(10) 1_565 .
OW5 Na2B OW3 151.8(13) 1_565 .
OW5 Na2B OW3 61.0(13) 4_554 .
OW2 Na2B O4 127.9(16) . 4_554
OW3 Na2B O4 115.1(10) 7_575 4_554
Na2A Na2B O4 87.6(5) . 4_554
OW2 Na2B O4 123.7(8) 7_575 4_554
O1 Na2B O4 75.7(5) 1_565 4_554
OW5 Na2B O4 60.5(10) 1_565 4_554
OW5 Na2B O4 67.2(10) 4_554 4_554
OW3 Na2B O4 116.0(9) . 4_554
OW2 Na2B O3 79.4(15) . 1_565
OW3 Na2B O3 97.0(10) 7_575 1_565
Na2A Na2B O3 94.1(6) . 1_565
OW2 Na2B O3 86.5(8) 7_575 1_565
O1 Na2B O3 121.4(6) 1_565 1_565
OW5 Na2B O3 123.5(11) 1_565 1_565
OW5 Na2B O3 96.9(10) 4_554 1_565
OW3 Na2B O3 76.2(8) . 1_565
O4 Na2B O3 146.1(5) 4_554 1_565
OW2 Na2B O6 161.6(17) . 6_575
OW3 Na2B O6 144.6(12) 7_575 6_575
Na2A Na2B O6 107.1(6) . 6_575
OW2 Na2B O6 170.5(10) 7_575 6_575
O1 Na2B O6 94.6(6) 1_565 6_575
OW5 Na2B O6 71.7(11) 1_565 6_575
OW5 Na2B O6 74.1(11) 4_554 6_575
OW3 Na2B O6 131.5(9) . 6_575
O4 Na2B O6 54.6(3) 4_554 6_575
O3 Na2B O6 93.0(3) 1_565 6_575
OW2 Na2B O1 106.7(17) . 4_554
OW3 Na2B O1 152.5(10) 7_575 4_554
Na2A Na2B O1 49.8(4) . 4_554
OW2 Na2B O1 113.3(9) 7_575 4_554
O1 Na2B O1 134.3(6) 1_565 4_554
OW5 Na2B O1 115.6(11) 1_565 4_554
OW5 Na2B O1 16.7(10) 4_554 4_554
OW3 Na2B O1 77.0(9) . 4_554
O4 Na2B O1 58.7(4) 4_554 4_554
O3 Na2B O1 97.4(5) 1_565 4_554
O6 Na2B O1 57.4(4) 6_575 4_554
O12 V1 O5 117.70(16) . 2_655
O12 V1 O5 117.70(16) . .
O5 V1 O5 124.6(3) 2_655 .
O12 V1 O11 96.31(19) . 2_655
O5 V1 O11 89.6(2) 2_655 2_655
O5 V1 O11 84.5(2) . 2_655
O12 V1 O11 96.30(19) . .
O5 V1 O11 84.5(2) 2_655 .
O5 V1 O11 89.6(2) . .
O11 V1 O11 167.4(4) 2_655 .
O12 V1 Na1 101.40(8) . 5_656
O5 V1 Na1 121.54(17) 2_655 5_656
O5 V1 Na1 45.01(16) . 5_656
O11 V1 Na1 41.98(15) 2_655 5_656
O11 V1 Na1 134.42(16) . 5_656
O12 V1 Na1 101.40(8) . 6
O5 V1 Na1 45.01(16) 2_655 6
O5 V1 Na1 121.54(17) . 6
O11 V1 Na1 134.42(16) 2_655 6
O11 V1 Na1 41.98(15) . 6
Na1 V1 Na1 157.19(16) 5_656 6
O12 V1 Na1 33.19(7) . 2_655
O5 V1 Na1 105.79(16) 2_655 2_655
O5 V1 Na1 120.39(16) . 2_655
O11 V1 Na1 128.8(2) 2_655 2_655
O11 V1 Na1 63.8(2) . 2_655
Na1 V1 Na1 128.66(9) 5_656 2_655
Na1 V1 Na1 72.92(11) 6 2_655
O12 V1 Na1 33.19(7) . .
O5 V1 Na1 120.39(16) 2_655 .
O5 V1 Na1 105.79(16) . .
O11 V1 Na1 63.8(2) 2_655 .
O11 V1 Na1 128.8(2) . .
Na1 V1 Na1 72.92(11) 5_656 .
Na1 V1 Na1 128.66(9) 6 .
Na1 V1 Na1 66.38(13) 2_655 .
V2 V2 O1 173.3(7) 7_565 .
V2 V2 O4 81.5(4) 7_565 7_565
O1 V2 O4 104.7(5) . 7_565
V2 V2 O6 79.0(4) 7_565 .
O1 V2 O6 103.7(5) . .
O4 V2 O6 85.9(3) 7_565 .
V2 V2 O6 72.6(4) 7_565 7_565
O1 V2 O6 104.5(5) . 7_565
O4 V2 O6 89.9(2) 7_565 7_565
O6 V2 O6 151.64(17) . 7_565
V2 V2 O4 70.4(4) 7_565 .
O1 V2 O4 103.4(5) . .
O4 V2 O4 151.90(15) 7_565 .
O6 V2 O4 88.7(3) . .
O6 V2 O4 81.9(2) 7_565 .
V2 V2 OW5 154.8(11) 7_565 .
O1 V2 OW5 18.5(10) . .
O4 V2 OW5 122.9(10) 7_565 .
O6 V2 OW5 106.7(10) . .
O6 V2 OW5 99.2(10) 7_565 .
O4 V2 OW5 85.1(10) . .
V2 V2 OW3 133.1(9) 7_565 7_565
O1 V2 OW3 53.3(10) . 7_565
O4 V2 OW3 64.2(8) 7_565 7_565
O6 V2 OW3 68.0(8) . 7_565
O6 V2 OW3 134.0(8) 7_565 7_565
O4 V2 OW3 137.7(7) . 7_565
OW5 V2 OW3 69.8(13) . 7_565
V2 V2 Na2A 108.0(5) 7_565 7_565
O1 V2 Na2A 78.2(5) . 7_565
O4 V2 Na2A 51.4(2) 7_565 7_565
O6 V2 Na2A 51.2(3) . 7_565
O6 V2 Na2A 139.4(2) 7_565 7_565
O4 V2 Na2A 137.8(2) . 7_565
OW5 V2 Na2A 93.8(10) . 7_565
OW3 V2 Na2A 25.2(8) 7_565 7_565
V2 V2 Na2B 110.0(5) 7_565 4_544
O1 V2 Na2B 63.6(6) . 4_544
O4 V2 Na2B 139.5(3) 7_565 4_544
O6 V2 Na2B 133.7(3) . 4_544
O6 V2 Na2B 59.6(3) 7_565 4_544
O4 V2 Na2B 55.8(3) . 4_544
OW5 V2 Na2B 48.2(10) . 4_544
OW3 V2 Na2B 116.9(9) 7_565 4_544
Na2A V2 Na2B 141.7(4) 7_565 4_544
V2 V2 Na2A 56.7(4) 7_565 .
O1 V2 Na2A 117.0(5) . .
O4 V2 Na2A 120.5(2) 7_565 .
O6 V2 Na2A 119.9(3) . .
O6 V2 Na2A 41.4(2) 7_565 .
O4 V2 Na2A 41.90(19) . .
OW5 V2 Na2A 101.1(10) . .
OW3 V2 Na2A 170.0(8) 7_565 .
Na2A V2 Na2A 164.72(10) 7_565 .
Na2B V2 Na2A 53.5(3) 4_544 .
V2 V2 Na2A 141.8(4) 7_565 4_544
O1 V2 Na2A 31.6(5) . 4_544
O4 V2 Na2A 135.2(2) 7_565 4_544
O6 V2 Na2A 108.8(3) . 4_544
O6 V2 Na2A 93.9(3) 7_565 4_544
O4 V2 Na2A 72.4(2) . 4_544
OW5 V2 Na2A 13.0(10) . 4_544
OW3 V2 Na2A 82.0(8) 7_565 4_544
Na2A V2 Na2A 105.25(12) 7_565 4_544
Na2B V2 Na2A 37.8(3) 4_544 4_544
Na2A V2 Na2A 89.22(14) . 4_544
O6 Si1 O10 113.8(3) . .
O6 Si1 O9 112.5(3) . .
O10 Si1 O9 105.6(3) . .
O6 Si1 O8 111.5(3) . .
O10 Si1 O8 107.3(3) . .
O9 Si1 O8 105.6(3) . .
O6 Si1 Na2A 33.4(2) . 7_565
O10 Si1 Na2A 115.9(3) . 7_565
O9 Si1 Na2A 80.6(2) . 7_565
O8 Si1 Na2A 132.9(3) . 7_565
O5 Si2 O9 109.6(3) . .
O5 Si2 O3 113.6(3) . .
O9 Si2 O3 107.6(3) . .
O5 Si2 O2 112.3(3) . .
O9 Si2 O2 107.9(3) . .
O3 Si2 O2 105.6(3) . .
O11 Si3 O10 110.8(3) . 6_565
O11 Si3 O7 113.6(3) . .
O10 Si3 O7 106.7(3) 6_565 .
O11 Si3 O3 110.6(3) . .
O10 Si3 O3 108.2(3) 6_565 .
O7 Si3 O3 106.6(3) . .
O11 Si3 Na1 34.50(19) . 6
O10 Si3 Na1 78.3(2) 6_565 6
O7 Si3 Na1 114.4(2) . 6
O3 Si3 Na1 134.5(2) . 6
O4 Si4 O7 114.6(3) . 1_565
O4 Si4 O2 109.3(3) . 6_565
O7 Si4 O2 106.9(3) 1_565 6_565
O4 Si4 O8 112.1(3) . .
O7 Si4 O8 106.5(3) 1_565 .
O2 Si4 O8 107.1(3) 6_565 .
O4 Si4 Na1 156.2(2) . 2_665
O7 Si4 Na1 67.9(2) 1_565 2_665
O2 Si4 Na1 91.5(2) 6_565 2_665
O8 Si4 Na1 48.33(18) . 2_665
O4 Si4 Na2B 49.9(3) . 4_544
O7 Si4 Na2B 111.2(4) 1_565 4_544
O2 Si4 Na2B 62.9(3) 6_565 4_544
O8 Si4 Na2B 142.3(3) . 4_544
Na1 Si4 Na2B 153.5(2) 2_665 4_544
OW5 O1 V2 129(3) . .
OW5 O1 Na2A 2(3) . 4_544
V2 O1 Na2A 127.2(7) . 4_544
OW5 O1 Na2B 80(3) . 1_545
V2 O1 Na2B 134.6(9) . 1_545
Na2A O1 Na2B 81.8(6) 4_544 1_545
OW5 O1 Na2B 50(3) . 4_544
V2 O1 Na2B 87.9(6) . 4_544
Na2A O1 Na2B 47.4(4) 4_544 4_544
Na2B O1 Na2B 129.2(6) 1_545 4_544
Si4 O2 Si2 131.0(3) 6_566 .
Si4 O2 Na2A 116.7(3) 6_566 7_565
Si2 O2 Na2A 112.0(3) . 7_565
Si2 O3 Si3 126.3(3) . .
Si2 O3 Na2B 121.0(4) . 1_545
Si3 O3 Na2B 110.5(4) . 1_545
Si4 O4 V2 137.3(3) . 7_565
Si4 O4 V2 128.2(3) . .
V2 O4 V2 28.10(15) 7_565 .
Si4 O4 Na2A 128.1(3) . .
V2 O4 Na2A 89.5(3) 7_565 .
V2 O4 Na2A 103.7(3) . .
Si4 O4 Na2B 104.3(3) . 4_544
V2 O4 Na2B 106.4(3) 7_565 4_544
V2 O4 Na2B 87.5(3) . 4_544
Na2A O4 Na2B 72.5(4) . 4_544
Si2 O5 V1 134.9(3) . .
Si2 O5 Na1 124.1(3) . 5_656
V1 O5 Na1 100.5(2) . 5_656
Si1 O6 V2 138.2(4) . .
Si1 O6 V2 130.1(4) . 7_565
V2 O6 V2 28.36(17) . 7_565
Si1 O6 Na2A 124.9(4) . 7_565
V2 O6 Na2A 89.6(3) . 7_565
V2 O6 Na2A 105.0(3) 7_565 7_565
Si1 O6 Na2B 111.4(3) . 6_576
V2 O6 Na2B 101.5(3) . 6_576
V2 O6 Na2B 84.5(3) 7_565 6_576
Na2A O6 Na2B 70.2(4) 7_565 6_576
Si4 O7 Si3 156.8(4) 1_545 .
Si1 O8 Si4 127.4(3) . .
Si1 O8 Na1 129.5(3) . 2_665
Si4 O8 Na1 102.7(3) . 2_665
Si1 O9 Si2 149.0(4) . .
Si1 O10 Si3 164.3(4) . 6_566
Si3 O11 V1 134.4(3) . .
Si3 O11 Na1 122.7(3) . 6
V1 O11 Na1 102.7(2) . 6
V1 O12 Na1 124.67(18) . 2_655
V1 O12 Na1 124.67(18) . .
Na1 O12 Na1 110.7(4) 2_655 .
OW4 OW1A OW4 151(4) . 2_655
OW4 OW1A Na1 56.7(18) . .
OW4 OW1A Na1 151(2) 2_655 .
OW4 OW1A Na1 151(2) . 2_655
OW4 OW1A Na1 56.7(18) 2_655 2_655
Na1 OW1A Na1 96.6(6) . 2_655
OW4 OW1B OW1B 172(5) . 5_646
OW4 OW1B Na1 62(3) . .
OW1B OW1B Na1 113(3) 5_646 .
OW2 OW2 Na2B 158(4) 7_575 .
OW2 OW2 OW3 72(3) 7_575 .
Na2B OW2 OW3 127(3) . .
OW2 OW2 OW3 71(3) 7_575 7_575
Na2B OW2 OW3 89(2) . 7_575
OW3 OW2 OW3 143.0(18) . 7_575
OW2 OW2 Na2A 104(3) 7_575 .
Na2B OW2 Na2A 88.3(18) . .
OW3 OW2 Na2A 43.5(14) . .
OW3 OW2 Na2A 151(2) 7_575 .
OW2 OW2 Na2B 12(2) 7_575 7_575
Na2B OW2 Na2B 170(2) . 7_575
OW3 OW2 Na2B 61.6(15) . 7_575
OW3 OW2 Na2B 81.6(15) 7_575 7_575
Na2A OW2 Na2B 97.5(12) . 7_575
OW2 OW2 Na2A 50(3) 7_575 7_575
Na2B OW2 Na2A 116(2) . 7_575
OW3 OW2 Na2A 115.9(19) . 7_575
OW3 OW2 Na2A 32.9(13) 7_575 7_575
Na2A OW2 Na2A 154.3(14) . 7_575
Na2B OW2 Na2A 57.2(7) 7_575 7_575
Na2A OW3 OW2 77(2) . .
Na2A OW3 OW2 104(2) . 7_575
OW2 OW3 OW2 37.0(18) . 7_575
Na2A OW3 Na2B 132(2) . 7_575
OW2 OW3 Na2B 73.8(17) . 7_575
OW2 OW3 Na2B 37.1(11) 7_575 7_575
Na2A OW3 V2 103.8(18) . 7_565
OW2 OW3 V2 175(2) . 7_565
OW2 OW3 V2 146(2) 7_575 7_565
Na2B OW3 V2 108.5(15) 7_575 7_565
Na2A OW3 Na2B 58.1(13) . .
OW2 OW3 Na2B 22.5(11) . .
OW2 OW3 Na2B 59.1(14) 7_575 .
Na2B OW3 Na2B 96.2(13) 7_575 .
V2 OW3 Na2B 155.3(15) 7_565 .
OW1B OW4 OW1A 162(4) . .
OW1B OW4 Na1 95(3) . .
OW1A OW4 Na1 97(2) . .
O1 OW5 Na2A 176(4) . 4_544
O1 OW5 V2 32.7(19) . .
Na2A OW5 V2 145(2) 4_544 .
O1 OW5 Na2B 77(3) . 1_545
Na2A OW5 Na2B 106(2) 4_544 1_545
V2 OW5 Na2B 102.8(17) . 1_545
O1 OW5 Na2B 114(3) . 4_544
Na2A OW5 Na2B 62.6(16) 4_544 4_544
V2 OW5 Na2B 88.2(14) . 4_544
Na2B OW5 Na2B 169(2) 1_545 4_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 OW4 2.17(3) .
Na1 O11 2.300(6) 6_556
Na1 O12 2.334(6) .
Na1 O5 2.414(6) 5_656
Na1 OW1B 2.45(3) .
Na1 O8 2.531(6) 2_645
Na1 OW1A 2.571(13) .
Na1 Si4 3.305(4) 2_645
Na1 V1 3.355(3) 5_656
Na1 Si3 3.417(4) 6_556
Na1 V1 3.507(4) .
Na1 Na1 3.839(7) 2_655
Na2A OW3 1.33(3) .
Na2A OW5 1.37(4) 4_554
Na2A OW2 1.88(3) .
Na2A Na2B 2.232(18) .
Na2A O1 2.314(16) 4_554
Na2A O6 2.360(10) 7_565
Na2A O4 2.369(9) .
Na2A OW2 2.38(3) 7_575
Na2A O2 2.630(9) 7_565
Na2A V2 3.030(8) 7_565
Na2A Na2B 3.060(19) 4_544
Na2A Na2B 3.140(17) 7_575
Na2B OW2 1.26(2) .
Na2B OW3 2.09(4) 7_575
Na2B OW2 2.28(3) 7_575
Na2B O1 2.36(2) 1_565
Na2B OW5 2.38(4) 1_565
Na2B OW5 2.50(4) 4_554
Na2B OW3 2.63(4) .
Na2B O4 2.778(13) 4_554
Na2B O3 2.787(12) 1_565
Na2B O6 2.906(15) 6_575
Na2B O1 3.01(2) 4_554
V1 O12 1.607(8) .
V1 O5 1.930(5) 2_655
V1 O5 1.930(5) .
V1 O11 1.987(5) 2_655
V1 O11 1.987(5) .
V1 Na1 3.355(3) 5_656
V1 Na1 3.355(3) 6
V1 Na1 3.507(4) 2_655
V2 V2 0.955(5) 7_565
V2 O1 1.604(12) .
V2 O4 1.910(5) 7_565
V2 O6 1.918(6) .
V2 O6 1.974(6) 7_565
V2 O4 2.005(6) .
V2 OW5 2.32(4) .
V2 OW3 2.42(3) 7_565
V2 Na2A 3.030(8) 7_565
V2 Na2B 3.353(14) 4_544
V2 Na2A 3.523(10) 4_544
Si1 O6 1.583(6) .
Si1 O10 1.587(6) .
Si1 O9 1.610(6) .
Si1 O8 1.621(5) .
Si1 Na2A 3.515(9) 7_565
Si2 O5 1.591(5) .
Si2 O9 1.625(5) .
Si2 O3 1.632(6) .
Si2 O2 1.635(5) .
Si3 O11 1.572(5) .
Si3 O10 1.592(6) 6_565
Si3 O7 1.603(6) .
Si3 O3 1.639(5) .
Si3 Na1 3.417(4) 6
Si4 O4 1.581(5) .
Si4 O7 1.598(6) 1_565
Si4 O2 1.627(5) 6_565
Si4 O8 1.640(6) .
Si4 Na1 3.305(4) 2_665
Si4 Na2B 3.519(11) 4_544
O1 OW5 0.94(4) .
O1 Na2A 2.314(16) 4_544
O1 Na2B 2.36(2) 1_545
O1 Na2B 3.01(2) 4_544
O2 Si4 1.627(5) 6_566
O2 Na2A 2.630(9) 7_565
O3 Na2B 2.787(12) 1_545
O4 V2 1.910(5) 7_565
O4 Na2B 2.778(13) 4_544
O5 Na1 2.414(6) 5_656
O6 V2 1.974(6) 7_565
O6 Na2A 2.360(10) 7_565
O6 Na2B 2.906(15) 6_576
O7 Si4 1.598(6) 1_545
O8 Na1 2.531(6) 2_665
O10 Si3 1.592(6) 6_566
O11 Na1 2.300(6) 6
O12 Na1 2.334(6) 2_655
OW1A OW4 1.13(3) .
OW1A OW4 1.13(3) 2_655
OW1A Na1 2.571(13) 2_655
OW1B OW4 0.97(3) .
OW1B OW1B 1.16(5) 5_646
OW2 OW2 1.06(5) 7_575
OW2 OW3 1.67(4) .
OW2 OW3 1.68(4) 7_575
OW2 Na2B 2.28(3) 7_575
OW2 Na2A 2.38(3) 7_575
OW3 OW2 1.68(4) 7_575
OW3 Na2B 2.09(3) 7_575
OW3 V2 2.42(3) 7_565
OW5 Na2A 1.37(4) 4_544
OW5 Na2B 2.38(4) 1_545
OW5 Na2B 2.50(4) 4_544
