#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053243.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_7053243
loop_
_publ_author_name
'Liu, Xing'
'Zhou, Jian'
'Xiao, Hong-Ping'
'Kong, Chunyang'
'Zou, Huahong'
'Tang, Qiuling'
'Li, Jianhui'
_publ_section_title
;
 Two new 3-D boratopolyoxovanadate architectures based on the
 [V12B16O50(OH)8]12− cluster with different metal linkers
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4077
_journal_paper_doi               10.1039/c3nj00793f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
'[Zn (H2 O)2]2[Na (H2 O)3][V12 B16 O50 (O H)8], 7(H3 O), 4(H2 O)'
_chemical_formula_sum            'B16 H51 Na O76 V12 Zn2'
_chemical_formula_weight         2205.37
_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   '_'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.063(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.048(8)
_cell_length_b                   17.431(8)
_cell_length_c                   23.628(11)
_cell_measurement_temperature    296(2)
_cell_volume                     7021(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22041
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.300
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1293P)²+119.6116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                6026
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00793f.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'B16 H51 Na O76 V12 Zn2 '
_cod_database_code               7053243
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3771(4) 0.2889(4) 0.4108(3) 0.0189(13) Uani 1 1 d . . 1
B2 B 0.6471(4) 0.1418(4) 0.3177(3) 0.0216(14) Uani 1 1 d . . 1
B3 B 0.6415(5) 0.2965(5) 0.4910(4) 0.0320(18) Uani 1 1 d . . 1
B4 B 0.6380(4) 0.2391(5) 0.3946(3) 0.0239(15) Uani 1 1 d . . 1
B5 B 0.5185(4) 0.3079(4) 0.4340(3) 0.0220(14) Uani 1 1 d . . 1
B6 B 0.3279(4) 0.4570(4) 0.2647(3) 0.0222(14) Uani 1 1 d . . 1
B7 B 0.2318(4) 0.3039(5) 0.4246(3) 0.0252(15) Uani 1 1 d . . 1
B8 B 0.2929(4) 0.3574(4) 0.3380(3) 0.0211(14) Uani 1 1 d . . 1
V1 V 0.28470(6) 0.29895(6) 0.21518(5) 0.0212(3) Uani 1 1 d . . 1
V2 V 0.55251(6) 0.44201(6) 0.13766(5) 0.0209(3) Uani 1 1 d . . 1
V3 V 0.37887(6) 0.40893(6) 0.14372(4) 0.0219(3) Uani 1 1 d . . 1
V4 V 0.32834(6) 0.18866(6) 0.30929(4) 0.0188(2) Uani 1 1 d . . 1
V5 V 0.5000 0.50428(8) 0.2500 0.0222(3) Uani 1 2 d S . 1
V6 V 0.48205(6) 0.15634(6) 0.36868(4) 0.0195(3) Uani 1 1 d . . 1
V7 V 0.5000 0.09415(8) 0.2500 0.0197(3) Uani 1 2 d S . 1
Zn1 Zn 0.6857(5) -0.0284(4) 0.35621(18) 0.0356(11) Uani 0.75(4) 1 d P . 1
O1 O 0.3248(3) 0.4568(3) 0.0993(2) 0.0413(13) Uani 1 1 d . A 1
O2 O 0.5000 0.5973(4) 0.2500 0.044(2) Uani 1 2 d S B 1
O3 O 0.5789(3) 0.5118(3) 0.0960(2) 0.0391(13) Uani 1 1 d . C 1
O4 O 0.6673(3) 0.1663(3) 0.37413(19) 0.0266(10) Uani 1 1 d . . 1
O5 O 0.5000 0.0008(4) 0.2500 0.0338(16) Uani 1 2 d S D 1
O6 O 0.2239(3) 0.3452(3) 0.3764(2) 0.0282(10) Uani 1 1 d . . 1
O7 O 0.4791(3) 0.0871(3) 0.4149(2) 0.0368(12) Uani 1 1 d . . 1
O8 O 0.4083(3) 0.4611(3) 0.28673(19) 0.0257(10) Uani 1 1 d . . 1
O9 O 0.6778(3) 0.0631(3) 0.3073(2) 0.0363(12) Uani 1 1 d . . 1
O10 O 0.5609(3) 0.1381(3) 0.31164(19) 0.0232(9) Uani 1 1 d . . 1
O11 O 0.5500(2) 0.2382(3) 0.40361(18) 0.0214(9) Uani 1 1 d . . 1
O12 O 0.3223(3) 0.4046(3) 0.21616(19) 0.0269(10) Uani 1 1 d . . 1
O13 O 0.3662(2) 0.3598(2) 0.37343(18) 0.0200(9) Uani 1 1 d . . 1
O14 O 0.6565(3) 0.3028(3) 0.35483(19) 0.0245(10) Uani 1 1 d . . 1
O15 O 0.4179(3) 0.1213(3) 0.30419(19) 0.0227(9) Uani 1 1 d . . 1
O16 O 0.3917(2) 0.2232(3) 0.37396(18) 0.0206(9) Uani 1 1 d . . 1
O18 O 0.2977(3) 0.2947(3) 0.29713(19) 0.0230(9) Uani 1 1 d . . 1
O19 O 0.4384(2) 0.2989(3) 0.45169(18) 0.0212(9) Uani 1 1 d . . 1
O20 O 0.2762(3) 0.4303(3) 0.31125(19) 0.0230(9) Uani 1 1 d . . 1
O21 O 0.5425(3) 0.4764(3) 0.32431(19) 0.0250(9) Uani 1 1 d . . 1
O22 O 0.6808(3) 0.1933(3) 0.27343(18) 0.0231(9) Uani 1 1 d . . 1
O23 O 0.6772(3) 0.2551(3) 0.4498(2) 0.0328(12) Uani 1 1 d . . 1
O24 O 0.5659(3) 0.3220(3) 0.4860(2) 0.0300(11) Uani 1 1 d . . 1
O25 O 0.1915(3) 0.2999(3) 0.2009(2) 0.0370(12) Uani 1 1 d . E 1
O26 O 0.2545(3) 0.1407(3) 0.3348(2) 0.0335(11) Uani 1 1 d . F 1
O27 O 0.3025(3) 0.2765(3) 0.44254(19) 0.0244(9) Uani 1 1 d . . 1
O28 O 0.3021(3) 0.5348(3) 0.2486(3) 0.0430(14) Uani 1 1 d . . 1
O29 O 0.6806(4) 0.3151(5) 0.5397(3) 0.0567(19) Uani 1 1 d . . 1
O30 O 0.1651(3) 0.2909(4) 0.4566(2) 0.0451(16) Uani 1 1 d . . 1
Na1 Na 0.0321(4) 0.2390(6) 0.4479(3) 0.061(2) Uani 0.50 1 d P . 1
O1W O 0.5000 0.3005(10) 0.2500 0.130(7) Uani 1 2 d S G 1
O3W O 0.7302(14) 0.0201(11) 0.4267(6) 0.053(5) Uani 0.75(4) 1 d P . 1
O4W O 0.6068(11) -0.1010(11) 0.2840(12) 0.111(8) Uani 0.50 1 d P H 1
O7W O 0.0893(8) 0.1372(7) 0.3692(6) 0.056(3) Uani 0.50 1 d P I 1
O6W O -0.0200(12) 0.3635(12) 0.4704(7) 0.088(6) Uani 0.50 1 d P J 1
O5W O -0.0347(16) 0.2724(17) 0.3619(12) 0.131(9) Uani 0.50 1 d P K 1
O8W O 0.3419(7) -0.0262(6) 0.3210(6) 0.049(3) Uani 0.50 1 d P L 1
O10A O 0.8491(8) 0.1454(6) 0.3419(5) 0.051(3) Uani 0.50 1 d P M 1
O9W O -0.1720(6) 0.3699(8) 0.4222(5) 0.047(2) Uani 0.50 1 d P N 1
O14W O -0.2126(10) 0.5819(8) 0.4464(5) 0.059(4) Uani 0.50 1 d P O 1
O13W O 0.6031(11) -0.2368(19) 0.3028(9) 0.126(10) Uani 0.50 1 d P P 1
O15W O 0.5740(8) 0.5402(8) -0.0040(6) 0.050(3) Uani 0.50 1 d P Q 1
O11W O 0.3796(8) 0.4174(8) 0.5179(6) 0.050(3) Uani 0.50 1 d P R 1
O2W O 0.5728(6) -0.0532(6) 0.3687(7) 0.050(4) Uani 0.75(4) 1 d P . 1
Zn1' Zn 0.6690(13) -0.0444(14) 0.3433(17) 0.052(4) Uani 0.25(4) 1 d P . 2
O2W' O 0.5795(17) -0.0409(17) 0.404(2) 0.050(11) Uani 0.25(4) 1 d P . 2
O3W' O 0.698(3) 0.029(4) 0.429(3) 0.050(11) Uani 0.25(4) 1 d P . 2
O9W' O -0.2045(6) 0.4739(8) 0.4167(5) 0.047(2) Uani 0.50 1 d P S 2
O10B O 0.7818(10) 0.1188(9) 0.3929(6) 0.069(5) Uani 0.50 1 d P T 2
O17 O 0.5264(3) 0.3759(3) 0.39621(19) 0.0247(9) Uani 1 1 d . . 1
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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 '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
O19 B1 O16 111.9(5) . .
O19 B1 O27 107.4(5) . .
O16 B1 O27 109.4(5) . .
O19 B1 O13 112.2(5) . .
O16 B1 O13 108.1(5) . .
O27 B1 O13 107.7(5) . .
O4 B2 O10 109.8(5) . .
O4 B2 O9 110.0(5) . .
O10 B2 O9 107.1(5) . .
O4 B2 O22 112.2(6) . .
O10 B2 O22 109.9(5) . .
O9 B2 O22 107.7(5) . .
O23 B3 O29 120.7(7) . .
O23 B3 O24 122.2(6) . .
O29 B3 O24 117.0(7) . .
O4 B4 O14 111.8(5) . .
O4 B4 O23 107.6(5) . .
O14 B4 O23 108.4(6) . .
O4 B4 O11 112.3(6) . .
O14 B4 O11 107.9(5) . .
O23 B4 O11 108.7(5) . .
O19 B5 O17 110.4(5) . .
O19 B5 O24 107.0(5) . .
O17 B5 O24 108.3(6) . .
O19 B5 O11 112.9(6) . .
O17 B5 O11 108.9(5) . .
O24 B5 O11 109.4(5) . .
O19 B5 Na1 55.4(3) . 7_556
O17 B5 Na1 142.3(5) . 7_556
O24 B5 Na1 56.0(3) . 7_556
O11 B5 Na1 108.7(4) . 7_556
O8 B6 O12 111.4(5) . .
O8 B6 O28 109.0(6) . .
O12 B6 O28 110.5(6) . .
O8 B6 O20 107.9(5) . .
O12 B6 O20 110.2(5) . .
O28 B6 O20 107.6(5) . .
O6 B7 O27 122.3(6) . .
O6 B7 O30 117.7(6) . .
O27 B7 O30 120.0(6) . .
O20 B8 O18 112.3(5) . .
O20 B8 O6 103.6(5) . .
O18 B8 O6 109.8(5) . .
O20 B8 O13 112.5(5) . .
O18 B8 O13 109.9(5) . .
O6 B8 O13 108.5(5) . .
O25 V1 O14 109.2(2) . 2_655
O25 V1 O12 108.4(3) . .
O14 V1 O12 78.85(19) 2_655 .
O25 V1 O18 108.5(2) . .
O14 V1 O18 142.3(2) 2_655 .
O12 V1 O18 89.26(19) . .
O25 V1 O22 109.4(2) . 2_655
O14 V1 O22 89.68(19) 2_655 2_655
O12 V1 O22 142.2(2) . 2_655
O18 V1 O22 78.06(19) . 2_655
O25 V1 V3 113.5(2) . .
O14 V1 V3 39.09(14) 2_655 .
O12 V1 V3 39.79(14) . .
O18 V1 V3 121.30(15) . .
O22 V1 V3 121.08(14) 2_655 .
O25 V1 V4 113.4(2) . .
O14 V1 V4 121.44(14) 2_655 .
O12 V1 V4 120.63(15) . .
O18 V1 V4 38.73(13) . .
O22 V1 V4 39.36(13) 2_655 .
V3 V1 V4 133.07(5) . .
O3 V2 O8 109.5(3) . 2_655
O3 V2 O17 112.7(3) . 2_655
O8 V2 O17 136.0(2) 2_655 2_655
O3 V2 O21 106.3(3) . 2_655
O8 V2 O21 78.9(2) 2_655 2_655
O17 V2 O21 78.3(2) 2_655 2_655
O3 V2 O13 105.2(2) . 2_655
O8 V2 O13 90.31(19) 2_655 2_655
O17 V2 O13 90.02(19) 2_655 2_655
O21 V2 O13 148.54(19) 2_655 2_655
O3 V2 V5 110.3(2) . .
O8 V2 V5 39.23(14) 2_655 .
O17 V2 V5 111.79(14) 2_655 .
O21 V2 V5 39.89(14) 2_655 .
O13 V2 V5 125.35(13) 2_655 .
O3 V2 V3 116.3(2) . .
O8 V2 V3 109.04(14) 2_655 .
O17 V2 V3 39.46(14) 2_655 .
O21 V2 V3 38.83(14) 2_655 .
O13 V2 V3 123.08(13) 2_655 .
V5 V2 V3 74.58(4) . .
O1 V3 O21 109.4(3) . 2_655
O1 V3 O14 108.9(3) . 2_655
O21 V3 O14 141.7(2) 2_655 2_655
O1 V3 O17 107.9(3) . 2_655
O21 V3 O17 78.22(19) 2_655 2_655
O14 V3 O17 89.1(2) 2_655 2_655
O1 V3 O12 107.6(3) . .
O21 V3 O12 91.3(2) 2_655 .
O14 V3 O12 78.2(2) 2_655 .
O17 V3 O12 144.4(2) 2_655 .
O1 V3 V1 112.7(2) . .
O21 V3 V1 122.41(14) 2_655 .
O14 V3 V1 38.87(14) 2_655 .
O17 V3 V1 121.48(15) 2_655 .
O12 V3 V1 39.39(15) . .
O1 V3 V2 115.3(2) . .
O21 V3 V2 39.12(14) 2_655 .
O14 V3 V2 119.08(14) 2_655 .
O17 V3 V2 39.12(14) 2_655 .
O12 V3 V2 122.01(15) . .
V1 V3 V2 132.06(5) . .
O26 V4 O15 108.8(2) . .
O26 V4 O18 109.6(2) . .
O15 V4 O18 141.47(19) . .
O26 V4 O22 109.2(2) . 2_655
O15 V4 O22 91.45(19) . 2_655
O18 V4 O22 77.99(19) . 2_655
O26 V4 O16 107.1(2) . .
O15 V4 O16 78.48(19) . .
O18 V4 O16 88.35(19) . .
O22 V4 O16 143.61(19) 2_655 .
O26 V4 V6 113.8(2) . .
O15 V4 V6 39.69(14) . .
O18 V4 V6 118.59(14) . .
O22 V4 V6 122.55(14) 2_655 .
O16 V4 V6 38.80(13) . .
O26 V4 V1 114.1(2) . .
O15 V4 V1 122.24(14) . .
O18 V4 V1 38.94(14) . .
O22 V4 V1 39.09(14) 2_655 .
O16 V4 V1 120.70(14) . .
V6 V4 V1 132.09(4) . .
O2 V5 O8 112.85(15) . 2_655
O2 V5 O8 112.85(15) . .
O8 V5 O8 134.3(3) 2_655 .
O2 V5 O21 104.35(14) . 2_655
O8 V5 O21 78.5(2) 2_655 2_655
O8 V5 O21 90.4(2) . 2_655
O2 V5 O21 104.35(14) . .
O8 V5 O21 90.4(2) 2_655 .
O8 V5 O21 78.5(2) . .
O21 V5 O21 151.3(3) 2_655 .
O2 V5 V2 111.17(3) . .
O8 V5 V2 39.10(14) 2_655 .
O8 V5 V2 119.71(15) . .
O21 V5 V2 39.60(14) 2_655 .
O21 V5 V2 126.26(14) . .
O2 V5 V2 111.17(3) . 2_655
O8 V5 V2 119.71(15) 2_655 2_655
O8 V5 V2 39.10(14) . 2_655
O21 V5 V2 126.26(14) 2_655 2_655
O21 V5 V2 39.60(14) . 2_655
V2 V5 V2 137.65(7) . 2_655
O7 V6 O10 111.6(2) . .
O7 V6 O16 112.2(2) . .
O10 V6 O16 134.3(2) . .
O7 V6 O15 105.7(3) . .
O10 V6 O15 78.23(19) . .
O16 V6 O15 78.17(18) . .
O7 V6 O11 105.6(2) . .
O10 V6 O11 90.11(19) . .
O16 V6 O11 90.26(18) . .
O15 V6 O11 148.69(19) . .
O7 V6 V7 111.0(2) . .
O10 V6 V7 38.93(13) . .
O16 V6 V7 110.93(13) . .
O15 V6 V7 39.53(13) . .
O11 V6 V7 125.14(13) . .
O7 V6 V4 115.0(2) . .
O10 V6 V4 108.08(14) . .
O16 V6 V4 39.51(13) . .
O15 V6 V4 38.66(13) . .
O11 V6 V4 123.77(13) . .
V7 V6 V4 74.03(4) . .
O5 V7 O10 113.21(14) . 2_655
O5 V7 O10 113.21(14) . .
O10 V7 O10 133.6(3) 2_655 .
O5 V7 O15 104.01(13) . 2_655
O10 V7 O15 78.26(19) 2_655 2_655
O10 V7 O15 90.73(19) . 2_655
O5 V7 O15 104.01(13) . .
O10 V7 O15 90.73(19) 2_655 .
O10 V7 O15 78.26(19) . .
O15 V7 O15 152.0(3) 2_655 .
O5 V7 V6 111.02(3) . .
O10 V7 V6 119.92(15) 2_655 .
O10 V7 V6 38.59(13) . .
O15 V7 V6 126.41(14) 2_655 .
O15 V7 V6 39.90(13) . .
O5 V7 V6 111.02(3) . 2_655
O10 V7 V6 38.59(13) 2_655 2_655
O10 V7 V6 119.92(15) . 2_655
O15 V7 V6 39.90(13) 2_655 2_655
O15 V7 V6 126.41(14) . 2_655
V6 V7 V6 137.96(7) . 2_655
O9 Zn1 O2W 101.3(5) . .
O9 Zn1 O20 91.9(3) . 3_545
O2W Zn1 O20 137.9(9) . 3_545
O9 Zn1 O3W 99.8(8) . .
O2W Zn1 O3W 109.3(10) . .
O20 Zn1 O3W 107.5(5) 3_545 .
O9 Zn1 O6 153.7(3) . 3_545
O2W Zn1 O6 91.9(4) . 3_545
O20 Zn1 O6 63.7(2) 3_545 3_545
O3W Zn1 O6 97.0(6) . 3_545
B2 O4 B4 119.1(5) . .
B7 O6 B8 120.5(5) . .
B7 O6 Zn1 134.3(5) . 3_455
B8 O6 Zn1 87.7(4) . 3_455
B6 O8 V2 129.8(4) . 2_655
B6 O8 V5 127.8(4) . .
V2 O8 V5 101.7(2) 2_655 .
B2 O9 Zn1 132.2(4) . .
B2 O10 V6 128.2(4) . .
B2 O10 V7 128.3(4) . .
V6 O10 V7 102.5(2) . .
B5 O11 B4 114.3(5) . .
B5 O11 V6 124.1(4) . .
B4 O11 V6 121.2(4) . .
B6 O12 V1 128.1(4) . .
B6 O12 V3 128.6(4) . .
V1 O12 V3 100.8(2) . .
B8 O13 B1 113.5(5) . .
B8 O13 V2 121.3(4) . 2_655
B1 O13 V2 124.6(4) . 2_655
B4 O14 V1 128.5(4) . 2_655
B4 O14 V3 129.3(4) . 2_655
V1 O14 V3 102.0(2) 2_655 2_655
V4 O15 V7 139.0(2) . .
V4 O15 V6 101.6(2) . .
V7 O15 V6 100.6(2) . .
B1 O16 V6 130.3(4) . .
B1 O16 V4 127.6(4) . .
V6 O16 V4 101.7(2) . .
B8 O18 V4 129.1(4) . .
B8 O18 V1 128.4(4) . .
V4 O18 V1 102.3(2) . .
B1 O19 B5 120.6(5) . .
B1 O19 Na1 138.5(4) . 7_556
B5 O19 Na1 96.6(4) . 7_556
B8 O20 B6 118.9(5) . .
B8 O20 Zn1 103.6(4) . 3_455
B6 O20 Zn1 137.4(4) . 3_455
V3 O21 V2 102.0(2) 2_655 2_655
V3 O21 V5 139.1(2) 2_655 .
V2 O21 V5 100.5(2) 2_655 .
B2 O22 V1 125.9(4) . 2_655
B2 O22 V4 130.0(4) . 2_655
V1 O22 V4 101.6(2) 2_655 2_655
B3 O23 B4 121.8(5) . .
B3 O24 B5 121.8(5) . .
B3 O24 Na1 115.7(5) . 7_556
B5 O24 Na1 94.7(4) . 7_556
B7 O27 B1 123.1(5) . .
B7 O30 Na1 140.9(6) . .
O5W Na1 O6W 78.1(8) . .
O5W Na1 O30 114.8(8) . .
O6W Na1 O30 89.4(6) . .
O5W Na1 O19 163.2(8) . 7_556
O6W Na1 O19 95.9(5) . 7_556
O30 Na1 O19 80.5(3) . 7_556
O5W Na1 O24 108.2(8) . 7_556
O6W Na1 O24 90.0(6) . 7_556
O30 Na1 O24 135.9(4) . 7_556
O19 Na1 O24 55.7(2) 7_556 7_556
O5W Na1 O7W 75.6(8) . .
O6W Na1 O7W 149.7(6) . .
O30 Na1 O7W 88.1(4) . .
O19 Na1 O7W 113.5(5) 7_556 .
O24 Na1 O7W 112.5(5) 7_556 .
O5W Na1 B5 135.2(8) . 7_556
O6W Na1 B5 86.3(5) . 7_556
O30 Na1 B5 106.7(3) . 7_556
O19 Na1 B5 28.06(18) 7_556 7_556
O24 Na1 B5 29.32(19) 7_556 7_556
O7W Na1 B5 123.3(5) . 7_556
O2W' Zn1' O3W' 64(3) . .
B5 O17 V2 131.0(4) . 2_655
B5 O17 V3 126.7(4) . 2_655
V2 O17 V3 101.4(2) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O19 1.434(8) .
B1 O16 1.460(8) .
B1 O27 1.493(8) .
B1 O13 1.530(8) .
B2 O4 1.441(9) .
B2 O10 1.478(8) .
B2 O9 1.488(8) .
B2 O22 1.495(9) .
B3 O23 1.358(10) .
B3 O29 1.367(10) .
B3 O24 1.368(9) .
B4 O4 1.446(9) .
B4 O14 1.488(9) .
B4 O23 1.491(8) .
B4 O11 1.516(8) .
B5 O19 1.437(8) .
B5 O17 1.489(8) .
B5 O24 1.491(8) .
B5 O11 1.510(8) .
B5 Na1 3.035(10) 7_556
B6 O8 1.468(9) .
B6 O12 1.470(9) .
B6 O28 1.476(8) .
B6 O20 1.485(8) .
B7 O6 1.353(9) .
B7 O27 1.364(9) .
B7 O30 1.383(9) .
B8 O20 1.446(8) .
B8 O18 1.461(9) .
B8 O6 1.502(8) .
B8 O13 1.504(8) .
V1 O25 1.624(5) .
V1 O14 1.936(5) 2_655
V1 O12 1.950(5) .
V1 O18 1.950(5) .
V1 O22 1.951(5) 2_655
V1 V3 3.0181(17) .
V1 V4 3.0315(17) .
V2 O3 1.629(5) .
V2 O8 1.935(5) 2_655
V2 O17 1.943(5) 2_655
V2 O21 1.948(5) 2_655
V2 O13 2.011(5) 2_655
V2 V5 3.0050(16) .
V2 V3 3.019(2) .
V3 O1 1.626(5) .
V3 O21 1.936(5) 2_655
V3 O14 1.946(5) 2_655
V3 O17 1.958(5) 2_655
V3 O12 1.967(5) .
V4 O26 1.627(5) .
V4 O15 1.929(5) .
V4 O18 1.942(5) .
V4 O22 1.962(5) 2_655
V4 O16 1.965(4) .
V4 V6 3.0241(18) .
V5 O2 1.622(7) .
V5 O8 1.941(5) 2_655
V5 O8 1.941(5) .
V5 O21 1.960(5) 2_655
V5 O21 1.960(5) .
V5 V2 3.0050(16) 2_655
V6 O7 1.628(5) .
V6 O10 1.931(4) .
V6 O16 1.935(4) .
V6 O15 1.972(5) .
V6 O11 2.014(5) .
V6 V7 3.0222(17) .
V7 O5 1.628(7) .
V7 O10 1.945(4) 2_655
V7 O10 1.945(4) .
V7 O15 1.957(4) 2_655
V7 O15 1.957(4) .
V7 V6 3.0222(17) 2_655
Zn1 O9 1.974(7) .
Zn1 O2W 1.996(13) .
Zn1 O20 2.007(6) 3_545
Zn1 O3W 2.015(16) .
Zn1 O6 2.347(7) 3_545
O6 Zn1 2.347(7) 3_455
O8 V2 1.935(5) 2_655
O13 V2 2.011(4) 2_655
O14 V1 1.936(5) 2_655
O14 V3 1.946(5) 2_655
O19 Na1 2.513(9) 7_556
O20 Zn1 2.007(6) 3_455
O21 V3 1.936(5) 2_655
O21 V2 1.948(5) 2_655
O22 V1 1.951(5) 2_655
O22 V4 1.962(5) 2_655
O24 Na1 2.523(9) 7_556
O30 Na1 2.451(9) .
Na1 O5W 2.40(3) .
Na1 O6W 2.40(2) .
Na1 O19 2.513(9) 7_556
Na1 O24 2.523(9) 7_556
Na1 O7W 2.751(17) .
Na1 B5 3.035(10) 7_556
Zn1' O2W' 2.09(5) .
Zn1' O3W' 2.43(8) .
O17 V2 1.943(5) 2_655
O17 V3 1.958(5) 2_655
