#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:03:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180024 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/18/7031828.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_7031828
loop_
_publ_author_name
'Hermosilla-Ibáñez, Patricio'
'Cañon-Mancisidor, Walter'
'Costamagna, Juan'
'Vega, Andrés'
'Paredes-García, Verónica'
'Garland, Maria Teresa'
'Le Fur, Eric'
'Cador, Olivier'
'Spodine, Evgenia'
'Venegas-Yazigi, Diego'
_publ_section_title
;
 Crystal lattice effect on the quenching of the intracluster magnetic
 interaction in [V12B18O60H6](10-) polyoxometalate.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14132
_journal_page_last               14141
_journal_paper_doi               10.1039/c4dt01561d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '(NH4)8(N2C3H12)(V12B18O60H6) 5.24 H2O '
_chemical_formula_sum            'C3 H60.48 B18 N10 O65.24 V12'
_chemical_formula_weight         2086.84
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.406(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5778(19)
_cell_length_b                   18.3702(17)
_cell_length_c                   19.5431(19)
_cell_measurement_temperature    293(2)
_cell_volume                     7016.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23524
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             3975.7
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.955
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0638
_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)+(0.1331P)²+34.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                5570
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01561d2.cif
_cod_data_source_block           Compound(1)_PaperII
_cod_depositor_comments
'Adding full bibliography for 7031828--7031831.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031828
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
V1 V 0.31462(5) 0.58050(5) 0.08453(5) 0.0223(2) Uani 1 1 d .
V2 V 0.40954(5) 0.70807(5) 0.08299(5) 0.0237(2) Uani 1 1 d .
V3 V 0.41367(5) 0.85530(5) 0.01807(5) 0.0239(2) Uani 1 1 d .
V4 V 0.31443(5) 0.87136(5) 0.12894(5) 0.0214(2) Uani 1 1 d .
V5 V 0.16868(5) 0.82866(5) 0.15481(5) 0.0234(2) Uani 1 1 d .
V6 V 0.24927(5) 0.69078(5) 0.17359(5) 0.0234(2) Uani 1 1 d .
B1 B 0.5364(3) 0.6215(4) -0.0255(4) 0.0286(14) Uani 1 1 d .
B2 B 0.4124(3) 0.5964(3) -0.0344(3) 0.0236(13) Uani 1 1 d .
B3 B 0.3029(3) 0.5328(3) -0.0677(3) 0.0248(13) Uani 1 1 d .
B4 B 0.2214(4) 0.4289(4) -0.0919(4) 0.0346(16) Uani 1 1 d .
B5 B 0.1594(3) 0.5685(3) 0.1070(3) 0.0244(13) Uani 1 1 d .
B6 B 0.0998(4) 0.5733(4) 0.2152(3) 0.0273(14) Uani 1 1 d .
B7 B 0.0423(3) 0.7801(3) 0.0652(3) 0.0237(13) Uani 1 1 d .
B8 B 0.0935(3) 0.6800(3) 0.1377(3) 0.0228(13) Uani 1 1 d .
B9 B 0.1941(3) 0.5209(3) -0.0057(3) 0.0248(13) Uani 1 1 d .
O1 O 0.3841(2) 0.6217(2) 0.02985(19) 0.0252(8) Uani 1 1 d .
O2 O 0.3339(2) 0.6715(2) 0.1321(2) 0.0269(9) Uani 1 1 d .
O3 O 0.4790(2) 0.6886(2) 0.1286(2) 0.0393(11) Uani 1 1 d .
O4 O 0.4328(2) 0.7544(2) -0.00208(19) 0.0260(8) Uani 1 1 d .
O5 O 0.3858(2) 0.8078(2) 0.1003(2) 0.0266(9) Uani 1 1 d .
O6 O 0.39254(19) 0.8749(2) -0.0825(2) 0.0245(8) Uani 1 1 d .
O7 O 0.3389(2) 0.9164(2) 0.0426(2) 0.0287(9) Uani 1 1 d .
O8 O 0.22011(19) 0.9037(2) 0.1092(2) 0.0262(8) Uani 1 1 d .
O9 O 0.2627(2) 0.7939(2) 0.1682(2) 0.0262(9) Uani 1 1 d .
O10 O 0.0911(2) 0.8415(2) 0.08535(19) 0.0246(8) Uani 1 1 d .
O11 O 0.1552(2) 0.7239(2) 0.1533(2) 0.0252(8) Uani 1 1 d .
O12 O 0.22644(19) 0.6041(2) 0.11855(19) 0.0238(8) Uani 1 1 d .
O13 O 0.2697(2) 0.5347(2) 0.0005(2) 0.0259(8) Uani 1 1 d .
O14 O 0.3765(2) 0.5314(2) -0.0596(2) 0.0267(9) Uani 1 1 d .
O15 O 0.2802(2) 0.4649(2) -0.1053(2) 0.0316(9) Uani 1 1 d .
O16 O 0.2026(3) 0.3661(3) -0.1266(3) 0.0515(14) Uani 1 1 d .
H16 H 0.2288 0.3588 -0.1571 0.077 Uiso 1 1 calc R
O17 O 0.1794(2) 0.4532(2) -0.0462(2) 0.0337(10) Uani 1 1 d .
O18 O 0.4847(2) 0.5749(2) -0.0204(2) 0.0284(9) Uani 1 1 d .
O19 O 0.6026(2) 0.6007(3) -0.0091(3) 0.0504(13) Uani 1 1 d .
H19 H 0.6054 0.5562 -0.0109 0.076 Uiso 1 1 calc R
O20 O 0.1646(2) 0.5097(2) 0.0590(2) 0.0277(9) Uani 1 1 d .
O21 O 0.1393(2) 0.5366(2) 0.1722(2) 0.0323(10) Uani 1 1 d .
O22 O 0.0740(2) 0.6406(2) 0.1996(2) 0.0312(9) Uani 1 1 d .
O23 O 0.0842(3) 0.5432(3) 0.2770(2) 0.0482(13) Uani 1 1 d .
H23 H 0.0660 0.5034 0.2702 0.072 Uiso 1 1 calc R
O24 O 0.0366(2) 0.7271(2) 0.1178(2) 0.0248(8) Uani 1 1 d .
O25 O 0.1453(2) 0.8613(2) 0.2271(2) 0.0368(10) Uani 1 1 d .
O26 O -0.0269(2) 0.8090(2) 0.0490(2) 0.0323(10) Uani 1 1 d .
O27 O 0.3458(2) 0.9211(2) 0.1917(2) 0.0344(10) Uani 1 1 d .
O28 O 0.4844(2) 0.8994(2) 0.0360(2) 0.0349(10) Uani 1 1 d .
O29 O 0.3481(2) 0.5149(2) 0.1312(2) 0.0328(10) Uani 1 1 d .
O30 O 0.2582(2) 0.6655(2) 0.2530(2) 0.0377(10) Uani 1 1 d .
O100 O 0.2500 0.7500 0.0000 0.094(7) Uani 0.50 2 d SP
N1 N 0.4971(4) 0.4707(4) 0.8733(3) 0.0574(18) Uani 1 1 d .
H1A H 0.4948 0.4974 0.9111 0.086 Uiso 1 1 calc R
H1B H 0.5358 0.4452 0.8756 0.086 Uiso 1 1 calc R
H1C H 0.4615 0.4405 0.8696 0.086 Uiso 1 1 calc R
C1 C 0.5000 0.4749(9) 0.7500 0.086(5) Uani 1 2 d S
H1D H 0.4600 0.4438 0.7448 0.103 Uiso 0.50 1 calc PR
H1E H 0.5400 0.4438 0.7552 0.103 Uiso 0.50 1 calc PR
C2 C 0.4956(6) 0.5190(6) 0.8130(5) 0.072(3) Uani 1 1 d .
H2A H 0.5338 0.5527 0.8172 0.087 Uiso 1 1 calc R
H2B H 0.4536 0.5470 0.8103 0.087 Uiso 1 1 calc R
O32W O 0.3246(9) 0.3528(8) 0.1240(8) 0.083(4) Uani 0.50 1 d P
O33W O 0.2689(15) 0.3802(14) 0.0847(19) 0.148(11) Uani 0.40 1 d P
O34W O 0.1489(14) 0.3454(16) 0.1564(14) 0.080(7) Uani 0.27 1 d PU
O35W O 0.1133(12) 0.3796(11) 0.104(2) 0.165(15) Uani 0.40 1 d P
O36W O 0.1744(15) 0.3667(10) 0.0918(11) 0.073(7) Uani 0.30 1 d P
N4 N 0.9185(4) 0.7293(4) 0.1852(4) 0.075(2) Uani 1 1 d .
N2 N 0.0388(4) 0.5453(4) 0.4099(3) 0.0551(17) Uani 1 1 d .
N3 N 0.2695(3) 0.4975(4) 0.2488(3) 0.0507(16) Uani 1 1 d .
N5 N 0.3783(6) 0.3773(8) 0.8474(7) 0.136(5) Uani 1 1 d .
O31W O 0.8739(12) 0.7101(11) 0.0186(10) 0.135(8) Uani 0.50 1 d P
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'
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
O29 V1 O1 109.1(2) . .
O29 V1 O12 108.18(19) . .
O1 V1 O12 140.65(17) . .
O29 V1 O2 108.1(2) . .
O1 V1 O2 78.71(16) . .
O12 V1 O2 78.13(16) . .
O29 V1 O13 106.9(2) . .
O1 V1 O13 90.04(16) . .
O12 V1 O13 91.05(16) . .
O2 V1 O13 145.02(17) . .
O29 V1 V2 110.88(17) . .
O1 V1 V2 39.67(11) . .
O12 V1 V2 113.26(12) . .
O2 V1 V2 39.29(11) . .
O13 V1 V2 124.35(11) . .
O29 V1 V6 110.28(16) . .
O1 V1 V6 113.21(12) . .
O12 V1 V6 39.73(11) . .
O2 V1 V6 38.64(11) . .
O13 V1 V6 125.22(12) . .
V2 V1 V6 76.35(3) . .
O3 V2 O5 108.5(2) . .
O3 V2 O2 107.0(2) . .
O5 V2 O2 92.49(17) . .
O3 V2 O1 107.1(2) . .
O5 V2 O1 144.42(18) . .
O2 V2 O1 78.58(16) . .
O3 V2 O4 109.6(2) . .
O5 V2 O4 78.74(16) . .
O2 V2 O4 143.29(18) . .
O1 V2 O4 88.09(16) . .
O3 V2 V3 112.93(17) . .
O5 V2 V3 39.33(12) . .
O2 V2 V3 124.46(12) . .
O1 V2 V3 121.60(12) . .
O4 V2 V3 39.49(11) . .
O3 V2 V1 108.86(17) . .
O5 V2 V1 125.95(13) . .
O2 V2 V1 39.48(12) . .
O1 V2 V1 39.35(11) . .
O4 V2 V1 121.89(13) . .
V3 V2 V1 138.16(4) . .
O28 V3 O7 107.8(2) . .
O28 V3 O5 109.0(2) . .
O7 V3 O5 78.51(16) . .
O28 V3 O4 110.4(2) . .
O7 V3 O4 140.11(18) . .
O5 V3 O4 78.72(16) . .
O28 V3 O6 104.1(2) . .
O7 V3 O6 91.37(17) . .
O5 V3 O6 146.92(17) . .
O4 V3 O6 90.19(16) . .
O28 V3 V2 113.79(17) . .
O7 V3 V2 112.42(12) . .
O5 V3 V2 39.07(11) . .
O4 V3 V2 39.73(11) . .
O6 V3 V2 124.44(11) . .
O28 V3 V4 112.00(16) . .
O7 V3 V4 39.80(12) . .
O5 V3 V4 38.80(11) . .
O4 V3 V4 112.42(12) . .
O6 V3 V4 125.49(12) . .
V2 V3 V4 75.43(3) . .
O27 V4 O5 108.2(2) . .
O27 V4 O9 107.3(2) . .
O5 V4 O9 94.32(17) . .
O27 V4 O8 106.7(2) . .
O5 V4 O8 144.89(17) . .
O9 V4 O8 77.94(17) . .
O27 V4 O7 108.2(2) . .
O5 V4 O7 77.76(16) . .
O9 V4 O7 144.33(18) . .
O8 V4 O7 88.77(17) . .
O27 V4 V3 111.65(16) . .
O5 V4 V3 38.92(12) . .
O9 V4 V3 126.17(12) . .
O8 V4 V3 122.03(12) . .
O7 V4 V3 38.92(12) . .
O27 V4 V5 109.70(16) . .
O5 V4 V5 126.65(12) . .
O9 V4 V5 38.93(12) . .
O8 V4 V5 39.14(11) . .
O7 V4 V5 122.18(13) . .
V3 V4 V5 138.53(4) . .
O25 V5 O11 109.5(2) . .
O25 V5 O9 108.4(2) . .
O11 V5 O9 78.70(16) . .
O25 V5 O8 108.4(2) . .
O11 V5 O8 139.97(17) . .
O9 V5 O8 77.57(16) . .
O25 V5 O10 107.9(2) . .
O11 V5 O10 90.54(16) . .
O9 V5 O10 143.74(16) . .
O8 V5 O10 89.92(16) . .
O25 V5 V6 112.24(17) . .
O11 V5 V6 40.01(12) . .
O9 V5 V6 38.83(12) . .
O8 V5 V6 111.77(12) . .
O10 V5 V6 123.98(12) . .
O25 V5 V4 111.46(18) . .
O11 V5 V4 112.48(12) . .
O9 V5 V4 38.48(11) . .
O8 V5 V4 39.21(12) . .
O10 V5 V4 122.93(12) . .
V6 V5 V4 75.23(3) . .
O30 V6 O9 109.2(2) . .
O30 V6 O2 107.8(2) . .
O9 V6 O2 91.97(17) . .
O30 V6 O11 109.2(2) . .
O9 V6 O11 79.17(16) . .
O2 V6 O11 142.81(17) . .
O30 V6 O12 107.6(2) . .
O9 V6 O12 143.26(17) . .
O2 V6 O12 78.04(16) . .
O11 V6 O12 87.72(16) . .
O30 V6 V5 112.68(17) . .
O9 V6 V5 39.67(12) . .
O2 V6 V5 124.43(12) . .
O11 V6 V5 39.64(11) . .
O12 V6 V5 121.25(12) . .
O30 V6 V1 109.68(17) . .
O9 V6 V1 124.77(13) . .
O2 V6 V1 39.09(12) . .
O11 V6 V1 121.32(12) . .
O12 V6 V1 39.20(11) . .
V5 V6 V1 137.58(4) . .
O18 B1 O26 122.4(6) . 7_565
O18 B1 O19 121.0(6) . .
O26 B1 O19 116.6(6) 7_565 .
O14 B2 O1 110.3(5) . .
O14 B2 O18 106.3(4) . .
O1 B2 O18 109.3(5) . .
O14 B2 O10 113.1(5) . 7_565
O1 B2 O10 108.5(4) . 7_565
O18 B2 O10 109.1(4) . 7_565
O14 B3 O8 110.2(5) . 7_565
O14 B3 O15 107.8(5) . .
O8 B3 O15 108.4(5) 7_565 .
O14 B3 O13 112.4(5) . .
O8 B3 O13 109.4(5) 7_565 .
O15 B3 O13 108.6(4) . .
O17 B4 O15 122.0(6) . .
O17 B4 O16 117.0(6) . .
O15 B4 O16 121.0(6) . .
O20 B5 O12 109.6(5) . .
O20 B5 O21 107.3(5) . .
O12 B5 O21 109.0(5) . .
O20 B5 O6 112.5(5) . 7_565
O12 B5 O6 108.6(4) . 7_565
O21 B5 O6 109.7(5) . 7_565
O21 B6 O22 122.0(5) . .
O21 B6 O23 120.5(5) . .
O22 B6 O23 117.5(5) . .
O24 B7 O26 106.9(4) . .
O24 B7 O4 110.5(5) . 7_565
O26 B7 O4 108.4(5) . 7_565
O24 B7 O10 113.4(5) . .
O26 B7 O10 110.2(5) . .
O4 B7 O10 107.4(4) 7_565 .
O24 B8 O11 109.8(4) . .
O24 B8 O22 106.3(4) . .
O11 B8 O22 110.3(5) . .
O24 B8 O6 112.1(5) . 7_565
O11 B8 O6 109.4(4) . 7_565
O22 B8 O6 108.8(4) . 7_565
O20 B9 O7 110.6(5) . 7_565
O20 B9 O17 105.8(5) . .
O7 B9 O17 108.9(5) 7_565 .
O20 B9 O13 113.6(5) . .
O7 B9 O13 107.9(4) 7_565 .
O17 B9 O13 110.0(5) . .
B2 O1 V1 131.2(3) . .
B2 O1 V2 127.8(3) . .
V1 O1 V2 100.98(17) . .
V6 O2 V2 148.4(2) . .
V6 O2 V1 102.28(18) . .
V2 O2 V1 101.23(18) . .
B7 O4 V3 130.6(3) 7_565 .
B7 O4 V2 128.6(3) 7_565 .
V3 O4 V2 100.79(18) . .
V2 O5 V4 144.5(2) . .
V2 O5 V3 101.59(18) . .
V4 O5 V3 102.27(18) . .
B5 O6 B8 112.3(4) 7_565 7_565
B5 O6 V3 121.7(3) 7_565 .
B8 O6 V3 122.7(3) 7_565 .
B9 O7 V3 130.2(3) 7_565 .
B9 O7 V4 128.5(3) 7_565 .
V3 O7 V4 101.28(18) . .
B3 O8 V5 131.3(4) 7_565 .
B3 O8 V4 127.0(3) 7_565 .
V5 O8 V4 101.65(18) . .
V6 O9 V4 145.8(2) . .
V6 O9 V5 101.50(18) . .
V4 O9 V5 102.59(18) . .
B2 O10 B7 112.8(4) 7_565 .
B2 O10 V5 122.7(3) 7_565 .
B7 O10 V5 122.2(3) . .
B8 O11 V5 131.0(3) . .
B8 O11 V6 128.6(3) . .
V5 O11 V6 100.35(18) . .
B5 O12 V1 130.8(3) . .
B5 O12 V6 128.2(3) . .
V1 O12 V6 101.07(18) . .
B9 O13 B3 113.4(4) . .
B9 O13 V1 121.4(3) . .
B3 O13 V1 122.7(3) . .
B3 O14 B2 118.9(4) . .
B4 O15 B3 122.5(5) . .
B4 O16 H16 109.5 . .
B4 O17 B9 122.0(5) . .
B1 O18 B2 122.5(5) . .
B1 O19 H19 109.5 . .
B9 O20 B5 121.0(4) . .
B6 O21 B5 121.9(5) . .
B6 O22 B8 121.1(5) . .
B6 O23 H23 109.5 . .
B7 O24 B8 120.7(4) . .
B1 O26 B7 121.0(5) 7_565 .
C2 N1 H1A 109.5 . .
C2 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C2 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C2 C1 C2 113.6(13) . 2_656
C2 C1 H1D 108.8 . .
C2 C1 H1D 108.8 2_656 .
C2 C1 H1E 108.8 . .
C2 C1 H1E 108.8 2_656 .
H1D C1 H1E 107.7 . .
N1 C2 C1 109.7(9) . .
N1 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N1 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
O35W O34W O36W 53.2(19) . .
O36W O35W O34W 66.6(17) . .
O35W O36W O34W 60(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O29 1.625(4) .
V1 O1 1.933(4) .
V1 O12 1.936(4) .
V1 O2 1.939(4) .
V1 O13 2.001(4) .
V1 V2 2.9922(14) .
V1 V6 3.0057(13) .
V2 O3 1.620(5) .
V2 O5 1.924(4) .
V2 O2 1.932(4) .
V2 O1 1.946(4) .
V2 O4 1.946(4) .
V2 V3 2.9904(14) .
V3 O28 1.625(4) .
V3 O7 1.928(4) .
V3 O5 1.935(4) .
V3 O4 1.936(4) .
V3 O6 2.017(4) .
V3 V4 3.0094(13) .
V4 O27 1.621(4) .
V4 O5 1.930(4) .
V4 O9 1.932(4) .
V4 O8 1.956(4) .
V4 O7 1.964(4) .
V4 V5 3.0305(13) .
V5 O25 1.625(4) .
V5 O11 1.942(4) .
V5 O9 1.951(4) .
V5 O8 1.953(4) .
V5 O10 1.990(4) .
V5 V6 2.9952(13) .
V6 O30 1.620(4) .
V6 O9 1.916(4) .
V6 O2 1.921(4) .
V6 O11 1.958(4) .
V6 O12 1.958(4) .
B1 O18 1.335(8) .
B1 O26 1.367(8) 7_565
B1 O19 1.371(8) .
B2 O14 1.457(7) .
B2 O1 1.477(7) .
B2 O18 1.478(7) .
B2 O10 1.514(7) 7_565
B3 O14 1.440(8) .
B3 O8 1.476(7) 7_565
B3 O15 1.500(7) .
B3 O13 1.519(7) .
B4 O17 1.326(9) .
B4 O15 1.366(9) .
B4 O16 1.379(9) .
B5 O20 1.439(7) .
B5 O12 1.472(8) .
B5 O21 1.477(7) .
B5 O6 1.512(7) 7_565
B6 O21 1.356(8) .
B6 O22 1.363(8) .
B6 O23 1.378(8) .
B7 O24 1.425(7) .
B7 O26 1.473(8) .
B7 O4 1.494(7) 7_565
B7 O10 1.515(8) .
B8 O24 1.445(7) .
B8 O11 1.470(8) .
B8 O22 1.480(7) .
B8 O6 1.513(7) 7_565
B9 O20 1.434(7) .
B9 O7 1.486(7) 7_565
B9 O17 1.493(7) .
B9 O13 1.498(8) .
O4 B7 1.494(7) 7_565
O6 B5 1.512(7) 7_565
O6 B8 1.513(7) 7_565
O7 B9 1.486(7) 7_565
O8 B3 1.476(7) 7_565
O10 B2 1.514(7) 7_565
O16 H16 0.8200 .
O19 H19 0.8200 .
O23 H23 0.8200 .
O26 B1 1.367(8) 7_565
N1 C2 1.474(11) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C1 C2 1.480(13) .
C1 C2 1.480(13) 2_656
C1 H1D 0.9700 .
C1 H1E 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O32W O33W 1.39(3) .
O34W O35W 1.36(3) .
O34W O36W 1.44(3) .
O35W O36W 1.25(3) .
