#------------------------------------------------------------------------------
#$Date: 2018-07-21 16:52:05 +0300 (Sat, 21 Jul 2018) $
#$Revision: 209173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/03/2240371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240371
loop_
_publ_author_name
'Franco, Maurício P.'
'Rüdiger, André Luis'
'Soares, Jaísa F.'
'Nunes, Giovana G.'
'Hughes, David L.'
_publ_section_title
;
 Crystal structures of two decavanadates(V) with pentaaquamanganese(II)
 pendant groups: (NMe₄)₂[V₁₀O₂₈{Mn(H₂O)₅}₂]·5H₂O
 and [NH₃C(CH₂OH)₃]₂[V₁₀O₂₈{Mn(H₂O)₅}₂]·2H₂O
;
_journal_coeditor_code           HB7337
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              146
_journal_page_last               150
_journal_paper_doi               10.1107/S2056989014028230
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C4 H12 N)2, [Mn2 V10 O28 (H2 O)10], 5H2 O'
_chemical_formula_moiety         '2(C4 H12 N +), V10 O38 H20 Mn2 2-, 5(H2 O)'
_chemical_formula_structural     (NMe4)2.[Mn(H2O)5-V10O28-Mn(H2O)5].5(H20)
_chemical_formula_sum            'C8 H54 Mn2 N2 O43 V10'
_chemical_formula_weight         1485.81
_chemical_name_systematic
;Bis(tetramethylammonium)
decaaquadi-μ₄oxido-tetra-μ₃-oxido-hexadeca-μ₂-oxido-hexaoxidodimanganesedecavanadate pentahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2434(7)
_cell_length_b                   9.6402(5)
_cell_length_c                   17.7628(13)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.11
_cell_volume                     2242.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         3.112
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+2.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2752
_reflns_number_total             2953
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb7337sup1.cif
_cod_data_source_block           Compound-A
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               2240371
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.693
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.23106(3) 0.5000 0.18528(2) 0.02403(8) Uani d 1 . .
V V2 0.32741(2) 0.5000 0.39643(2) 0.01725(8) Uani d 1 . .
V V3 0.5000 0.66921(3) 0.5000 0.01425(8) Uani d 1 . .
V V4 0.54714(3) 0.5000 0.35620(2) 0.01948(8) Uani d 1 . .
V V5 0.28084(2) 0.65841(2) 0.54017(2) 0.02209(7) Uani d 1 . .
O O1 0.15020(19) 0.5000 0.07177(11) 0.0480(6) Uani d 1 . .
O O2 0.13101(10) 0.32849(12) 0.20645(7) 0.0293(2) Uani d 1 . .
O O3 0.33574(10) 0.33360(12) 0.15931(7) 0.0310(3) Uani d 1 . .
O O4 0.28574(12) 0.5000 0.30500(8) 0.0253(3) Uani d 1 . .
O O5 0.50366(14) 0.5000 0.26708(8) 0.0328(4) Uani d 1 . .
O O6 0.25845(7) 0.36038(10) 0.43170(6) 0.0223(2) Uani d 1 . .
O O7 0.44883(7) 0.62838(10) 0.39540(5) 0.01665(18) Uani d 1 . .
O O8 0.64321(8) 0.36184(11) 0.36540(5) 0.0230(2) Uani d 1 . .
O O9 0.40458(10) 0.5000 0.51485(7) 0.0153(2) Uani d 1 . .
O O10 0.20825(11) 0.5000 0.54989(9) 0.0257(3) Uani d 1 . .
O O11 0.40317(7) 0.77369(10) 0.51675(5) 0.02001(19) Uani d 1 . .
O O12 0.20299(9) 0.78080(13) 0.55243(7) 0.0365(3) Uani d 1 . .
H H1A 0.1272(17) 0.437(2) 0.0491(13) 0.053(7) Uiso d 1 . .
H H2A 0.1052(16) 0.285(2) 0.1767(12) 0.038(6) Uiso d 1 . .
H H2B 0.1397(15) 0.285(2) 0.2440(13) 0.038(6) Uiso d 1 . .
H H3A 0.3060(19) 0.283(3) 0.1339(14) 0.053(7) Uiso d 1 . .
H H3B 0.392(2) 0.359(3) 0.1441(17) 0.087(10) Uiso d 1 . .
N N1 0.85954(17) 0.5000 0.23196(11) 0.0348(4) Uani d 1 . .
C C10 0.9084(2) 0.5000 0.16133(14) 0.0373(5) Uani d 1 . .
H H10A 0.8883 0.4181 0.1321 0.056 Uiso calc 0.5 . .
H H10B 0.8870 0.5807 0.1315 0.056 Uiso calc 0.5 . .
H H10C 0.9813 0.5011 0.1750 0.056 Uiso calc 1 . .
C C11 0.8902(2) 0.3739(2) 0.27733(14) 0.0706(8) Uani d 1 . .
H H11A 0.8699 0.2930 0.2473 0.106 Uiso calc 1 . .
H H11B 0.9630 0.3735 0.2920 0.106 Uiso calc 1 . .
H H11C 0.8577 0.3735 0.3221 0.106 Uiso calc 1 . .
C C12 0.7469(3) 0.5000 0.2091(2) 0.0895(16) Uani d 1 . .
H H12A 0.7269 0.4184 0.1797 0.134 Uiso calc 0.5 . .
H H12B 0.7142 0.5007 0.2539 0.134 Uiso calc 1 . .
H H12C 0.7270 0.5810 0.1791 0.134 Uiso calc 0.5 . .
O O13 0.5022(2) 0.3567(5) 0.0856(2) 0.1752(17) Uani d 1 . .
O O14A 0.5000 0.0973(14) 0.0000 0.143(14) Uani d 0.280(18) A 1
O O14B 0.4760(18) 0.0000 0.0562(15) 0.158(18) Uani d 0.220(18) A 2
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn1 O4 . . 169.83(9)
O1 Mn1 O2 . . 86.07(6)
O4 Mn1 O2 . . 87.28(4)
O1 Mn1 O2 . 6_565 86.07(6)
O4 Mn1 O2 . 6_565 87.28(4)
O2 Mn1 O2 . 6_565 98.27(7)
O1 Mn1 O3 . . 92.53(6)
O4 Mn1 O3 . . 94.47(4)
O2 Mn1 O3 . . 84.40(5)
O2 Mn1 O3 6_565 . 176.89(5)
O1 Mn1 O3 . 6_565 92.53(6)
O4 Mn1 O3 . 6_565 94.47(4)
O2 Mn1 O3 . 6_565 176.88(5)
O2 Mn1 O3 6_565 6_565 84.40(5)
O3 Mn1 O3 . 6_565 92.89(7)
O4 V2 O6 . . 103.51(5)
O4 V2 O6 . 6_565 103.51(5)
O6 V2 O6 . 6_565 97.40(7)
O4 V2 O7 . 6_565 98.09(5)
O6 V2 O7 . 6_565 89.49(4)
O6 V2 O7 6_565 6_565 155.03(4)
O4 V2 O7 . . 98.09(5)
O6 V2 O7 . . 155.03(4)
O6 V2 O7 6_565 . 89.49(4)
O7 V2 O7 6_565 . 75.07(5)
O4 V2 O9 . . 172.10(7)
O6 V2 O9 . . 81.57(4)
O6 V2 O9 6_565 . 81.57(4)
O7 V2 O9 6_565 . 75.72(4)
O7 V2 O9 . . 75.72(4)
O4 V2 V4 . . 87.69(6)
O6 V2 V4 . . 128.77(3)
O6 V2 V4 6_565 . 128.77(3)
O7 V2 V4 6_565 . 39.28(3)
O7 V2 V4 . . 39.28(3)
O9 V2 V4 . . 84.41(4)
O4 V2 V5 . . 137.34(4)
O6 V2 V5 . . 84.70(3)
O6 V2 V5 6_565 . 34.01(3)
O7 V2 V5 6_565 . 124.08(3)
O7 V2 V5 . . 87.88(3)
O9 V2 V5 . . 48.39(3)
V4 V2 V5 . . 119.816(10)
O4 V2 V5 . 6_565 137.34(4)
O6 V2 V5 . 6_565 34.02(3)
O6 V2 V5 6_565 6_565 84.70(3)
O7 V2 V5 6_565 6_565 87.88(3)
O7 V2 V5 . 6_565 124.08(3)
O9 V2 V5 . 6_565 48.39(3)
V4 V2 V5 . 6_565 119.816(10)
V5 V2 V5 . 6_565 58.710(11)
O11 V3 O11 . 2_656 106.92(7)
O11 V3 O7 . . 97.20(4)
O11 V3 O7 2_656 . 96.82(4)
O11 V3 O7 . 2_656 96.82(4)
O11 V3 O7 2_656 2_656 97.20(4)
O7 V3 O7 . 2_656 156.35(6)
O11 V3 O9 . . 87.37(4)
O11 V3 O9 2_656 . 165.69(5)
O7 V3 O9 . . 80.27(4)
O7 V3 O9 2_656 . 81.45(4)
O11 V3 O9 . 5_666 165.69(5)
O11 V3 O9 2_656 5_666 87.38(4)
O7 V3 O9 . 5_666 81.45(4)
O7 V3 O9 2_656 5_666 80.27(4)
O9 V3 O9 . 5_666 78.34(6)
O11 V3 V5 . . 38.47(3)
O11 V3 V5 2_656 . 145.38(4)
O7 V3 V5 . . 90.52(3)
O7 V3 V5 2_656 . 88.69(3)
O9 V3 V5 . . 48.93(3)
O9 V3 V5 5_666 . 127.22(3)
O11 V3 V5 . 2_656 145.38(4)
O11 V3 V5 2_656 2_656 38.47(3)
O7 V3 V5 . 2_656 88.68(3)
O7 V3 V5 2_656 2_656 90.52(3)
O9 V3 V5 . 2_656 127.22(3)
O9 V3 V5 5_666 2_656 48.93(3)
V5 V3 V5 . 2_656 176.145(13)
O5 V4 O8 . 6_565 103.31(5)
O5 V4 O8 . . 103.30(5)
O8 V4 O8 6_565 . 93.26(7)
O5 V4 O7 . . 100.85(6)
O8 V4 O7 6_565 . 89.92(4)
O8 V4 O7 . . 154.18(4)
O5 V4 O7 . 6_565 100.85(6)
O8 V4 O7 6_565 6_565 154.18(4)
O8 V4 O7 . 6_565 89.92(4)
O7 V4 O7 . 6_565 76.64(6)
O5 V4 O9 . 5_666 175.24(8)
O8 V4 O9 6_565 5_666 79.88(4)
O8 V4 O9 . 5_666 79.88(4)
O7 V4 O9 . 5_666 75.47(4)
O7 V4 O9 6_565 5_666 75.48(4)
O5 V4 V2 . . 90.98(7)
O8 V4 V2 6_565 . 130.01(3)
O8 V4 V2 . . 130.01(3)
O7 V4 V2 . . 40.12(3)
O7 V4 V2 6_565 . 40.12(3)
O9 V4 V2 5_666 . 84.26(3)
O5 V4 V5 . 2_656 135.13(5)
O8 V4 V5 6_565 2_656 32.02(3)
O8 V4 V5 . 2_656 82.35(3)
O7 V4 V5 . 2_656 86.97(3)
O7 V4 V5 6_565 2_656 123.83(3)
O9 V4 V5 5_666 2_656 48.37(3)
V2 V4 V5 . 2_656 119.596(11)
O5 V4 V5 . 5_666 135.13(5)
O8 V4 V5 6_565 5_666 82.35(3)
O8 V4 V5 . 5_666 32.02(3)
O7 V4 V5 . 5_666 123.83(3)
O7 V4 V5 6_565 5_666 86.97(3)
O9 V4 V5 5_666 5_666 48.37(3)
V2 V4 V5 . 5_666 119.596(11)
V5 V4 V5 2_656 5_666 58.884(11)
O12 V5 O10 . . 104.13(6)
O12 V5 O8 . 5_666 103.30(6)
O10 V5 O8 . 5_666 92.80(6)
O12 V5 O6 . 6_565 101.58(6)
O10 V5 O6 . 6_565 90.67(6)
O8 V5 O6 5_666 6_565 153.19(5)
O12 V5 O11 . . 99.90(6)
O10 V5 O11 . . 155.80(5)
O8 V5 O11 5_666 . 84.37(4)
O6 V5 O11 6_565 . 81.68(4)
O12 V5 O9 . . 173.12(5)
O10 V5 O9 . . 82.29(4)
O8 V5 O9 5_666 . 78.56(4)
O6 V5 O9 6_565 . 75.59(4)
O11 V5 O9 . . 73.59(3)
O12 V5 V5 . 6_565 137.39(5)
O10 V5 V5 . 6_565 33.27(4)
O8 V5 V5 5_666 6_565 83.88(3)
O6 V5 V5 6_565 6_565 84.57(3)
O11 V5 V5 . 6_565 122.69(3)
O9 V5 V5 . 6_565 49.10(2)
O12 V5 V3 . . 130.66(5)
O10 V5 V3 . . 125.13(4)
O8 V5 V3 5_666 . 79.01(3)
O6 V5 V3 6_565 . 77.29(3)
O11 V5 V3 . . 30.76(3)
O9 V5 V3 . . 42.84(2)
V5 V5 V3 6_565 . 91.929(7)
O12 V5 V4 . 5_666 135.29(5)
O10 V5 V4 . 5_666 83.26(4)
O8 V5 V4 5_666 5_666 32.02(3)
O6 V5 V4 6_565 5_666 122.63(3)
O11 V5 V4 . 5_666 81.71(3)
O9 V5 V4 . 5_666 47.04(3)
V5 V5 V4 6_565 5_666 60.558(6)
V3 V5 V4 . 5_666 61.520(9)
O12 V5 V2 . . 133.04(5)
O10 V5 V2 . . 80.75(4)
O8 V5 V2 5_666 . 123.30(3)
O6 V5 V2 6_565 . 31.58(3)
O11 V5 V2 . . 80.81(3)
O9 V5 V2 . . 44.75(3)
V5 V5 V2 6_565 . 60.645(6)
V3 V5 V2 . . 61.274(8)
V4 V5 V2 5_666 . 91.545(10)
Mn1 O1 H1A . . 127.0(17)
Mn1 O2 H2A . . 123.2(17)
Mn1 O2 H2B . . 122.5(15)
H2A O2 H2B . . 108(2)
Mn1 O3 H3A . . 108.1(19)
Mn1 O3 H3B . . 117(2)
H3A O3 H3B . . 114(3)
V2 O4 Mn1 . . 179.96(10)
V2 O6 V5 . 6_565 114.40(5)
V3 O7 V4 . . 108.10(4)
V3 O7 V2 . . 106.33(4)
V4 O7 V2 . . 100.60(4)
V5 O8 V4 5_666 . 115.96(5)
V3 O9 V3 5_666 . 101.66(6)
V3 O9 V2 5_666 . 94.70(4)
V3 O9 V2 . . 94.70(4)
V3 O9 V4 5_666 5_666 92.45(4)
V3 O9 V4 . 5_666 92.45(4)
V2 O9 V4 . 5_666 168.68(7)
V3 O9 V5 5_666 . 169.81(5)
V3 O9 V5 . . 88.231(11)
V2 O9 V5 . . 86.86(4)
V4 O9 V5 5_666 . 84.59(4)
V3 O9 V5 5_666 6_565 88.232(11)
V3 O9 V5 . 6_565 169.81(5)
V2 O9 V5 . 6_565 86.86(4)
V4 O9 V5 5_666 6_565 84.59(4)
V5 O9 V5 . 6_565 81.79(4)
V5 O10 V5 6_565 . 113.47(8)
V3 O11 V5 . . 110.76(5)
C11 N1 C11 6_565 . 110.3(3)
C11 N1 C12 6_565 . 109.32(18)
C11 N1 C12 . . 109.32(18)
C11 N1 C10 6_565 . 109.79(14)
C11 N1 C10 . . 109.79(14)
C12 N1 C10 . . 108.3(2)
N1 C10 H10A . . 109.5
N1 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
N1 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
N1 C11 H11A . . 109.5
N1 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
N1 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
N1 C12 H12A . . 109.5
N1 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
N1 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 . 2.1365(18)
Mn1 O4 . 2.1412(14)
Mn1 O2 . 2.1863(12)
Mn1 O2 6_565 2.1863(12)
Mn1 O3 . 2.2136(12)
Mn1 O3 6_565 2.2136(12)
V2 O4 . 1.6350(14)
V2 O6 . 1.7916(10)
V2 O6 6_565 1.7916(10)
V2 O7 6_565 2.0314(10)
V2 O7 . 2.0314(10)
V2 O9 . 2.1964(12)
V2 V4 . 3.0988(5)
V2 V5 . 3.1152(4)
V2 V5 6_565 3.1153(4)
V3 O11 . 1.6917(10)
V3 O11 2_656 1.6918(10)
V3 O7 . 1.9205(9)
V3 O7 2_656 1.9205(9)
V3 O9 . 2.1041(9)
V3 O9 5_666 2.1041(9)
V3 V5 . 3.0928(3)
V3 V5 2_656 3.0928(3)
V4 O5 . 1.6013(15)
V4 O8 6_565 1.8322(10)
V4 O8 . 1.8322(10)
V4 O7 . 1.9959(10)
V4 O7 6_565 1.9959(10)
V4 O9 5_666 2.2840(12)
V4 V5 2_656 3.1069(4)
V4 V5 5_666 3.1069(4)
V5 O12 . 1.6030(11)
V5 O10 . 1.8264(8)
V5 O8 5_666 1.8322(10)
V5 O6 6_565 1.9136(10)
V5 O11 . 2.0579(10)
V5 O9 . 2.3326(10)
V5 V5 6_565 3.0543(5)
V5 V4 5_666 3.1068(4)
O1 H1A . 0.76(2)
O2 H2A . 0.72(2)
O2 H2B . 0.78(2)
O3 H3A . 0.74(3)
O3 H3B . 0.87(3)
O6 V5 6_565 1.9137(10)
O8 V5 5_666 1.8322(10)
O9 V3 5_666 2.1041(9)
O9 V4 5_666 2.2840(12)
O9 V5 6_565 2.3327(10)
O10 V5 6_565 1.8264(8)
N1 C11 6_565 1.481(2)
N1 C11 . 1.481(2)
N1 C12 . 1.486(4)
N1 C10 . 1.496(3)
C10 H10A . 0.9600
C10 H10B . 0.9600
C10 H10C . 0.9600
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C12 H12A . 0.9600
C12 H12B . 0.9600
C12 H12C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O11 4_545 0.76(2) 1.97(2) 2.7199(14) 168(2)
O2 H2A O7 4_545 0.72(2) 2.04(2) 2.7457(15) 167(2)
O2 H2B O3 7 0.78(2) 2.05(2) 2.8295(18) 178(2)
O3 H3A O6 7 0.74(3) 1.92(3) 2.6573(16) 174(3)
O3 H3B O13 . 0.87(3) 1.91(3) 2.737(3) 158(3)
C10 H10A O11 3_544 0.96 2.51 3.362(2) 148
C10 H10B O11 8_564 0.96 2.51 3.362(2) 148
C10 H10C O2 1_655 0.96 2.58 3.370(3) 139
C10 H10C O2 6_665 0.96 2.57 3.370(3) 141
C11 H11A O8 7_655 0.96 2.48 3.384(3) 156
C12 H12A O12 3_544 0.96 2.60 3.474(4) 152
C12 H12C O12 8_564 0.96 2.59 3.474(4) 153
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O4 V2 O6 V5 . 6_565 -174.84(6)
O6 V2 O6 V5 6_565 6_565 -68.97(7)
O7 V2 O6 V5 6_565 6_565 86.96(6)
O7 V2 O6 V5 . 6_565 35.96(13)
O9 V2 O6 V5 . 6_565 11.32(5)
V4 V2 O6 V5 . 6_565 87.13(6)
V5 V2 O6 V5 . 6_565 -37.34(5)
O5 V4 O8 V5 . 5_666 174.45(7)
O8 V4 O8 V5 6_565 5_666 69.96(7)
O7 V4 O8 V5 . 5_666 -26.63(13)
O7 V4 O8 V5 6_565 5_666 -84.41(6)
O9 V4 O8 V5 5_666 5_666 -9.15(5)
V2 V4 O8 V5 . 5_666 -82.75(6)
V5 V4 O8 V5 2_656 5_666 39.78(5)
O12 V5 O10 V5 . 6_565 -178.86(8)
O8 V5 O10 V5 5_666 6_565 -74.39(8)
O6 V5 O10 V5 6_565 6_565 79.02(8)
O11 V5 O10 V5 . 6_565 8.1(2)
O9 V5 O10 V5 . 6_565 3.67(8)
V3 V5 O10 V5 . 6_565 4.14(11)
V4 V5 O10 V5 5_666 6_565 -43.77(7)
V2 V5 O10 V5 . 6_565 48.91(7)
O11 V3 O11 V5 2_656 . -178.88(6)
O7 V3 O11 V5 . . 81.71(5)
O7 V3 O11 V5 2_656 . -79.19(5)
O9 V3 O11 V5 . . 1.87(5)
O9 V3 O11 V5 5_666 . -1.9(2)
V5 V3 O11 V5 2_656 . 179.893(6)
