#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:19:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179322 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321965.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_4321965
loop_
_publ_author_name
'Ranko P. Bontchev'
'Junghwan Do'
'Allan J. Jacobson'
_publ_contact_author_email       ajjacob@uh.edu
_publ_contact_author_fax         '713 743 2787'
_publ_contact_author_phone       '713 743 2785'
_publ_section_title
;
 Synthesis and Characterization of a Borophosphate Anion Containing a
 Single Vanadium Atom:
 [N₂C₆H₁₄]₂[VO(PO₃OH)₄(B₃O₃OH)]4H₂O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2231
_journal_page_last               2233
_journal_paper_doi               10.1021/ic981278j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '(C6 H14 N2 2+)2, H5 B3 O21 P4 V 4-, 4(H2 O)'
_chemical_formula_structural
;
 (C6 H14 N2)2 ((V O)(P O3 O H)4 (B3 O3 O H)) 4(H2 O)
;
_chemical_formula_sum            'C12 H41 B3 N4 O25 P4 V'
_chemical_formula_weight         848.73
_chemical_name_systematic
;
Bis(diprotonated1,4-diazabicyclo(2.2.2)octane)vanadyl(IV)tetra(hydrogen 
phosphate)hydrogenboratetetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6625(10)
_cell_length_b                   10.6130(6)
_cell_length_c                   17.8888(10)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    293(2)
_cell_volume                     3107.1(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'MS-DOS 6.22 EDITOR'
_computing_structure_refinement  'SHELXTL 5.03'
_computing_structure_solution    'SHELXTL 5.03'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18029
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.944
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+2.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_obs         0.0907
_reflns_number_observed          5793
_reflns_number_total             7101
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981278j.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+2.5994P] 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^)+(0.0429P)^2^+2.5994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.28156(2) 0.87762(3) 0.20535(2) 0.01787(9) Uani 1 d . .
P1 P 0.28341(3) 0.61180(5) 0.12262(3) 0.01880(12) Uani 1 d . .
P2 P 0.08823(4) 0.82780(5) 0.15529(3) 0.02119(13) Uani 1 d . .
P3 P 0.41758(4) 0.72665(6) 0.33333(3) 0.02325(14) Uani 1 d . .
P4 P 0.22457(4) 0.92437(6) 0.36892(3) 0.02299(13) Uani 1 d . .
B1 B 0.2817(2) 0.5921(2) 0.27253(14) 0.0198(5) Uani 1 d . .
B2 B 0.1664(2) 0.4911(2) 0.3189(2) 0.0230(5) Uani 1 d . .
B3 B 0.1578(2) 0.7181(2) 0.29118(14) 0.0202(5) Uani 1 d . .
O1 O 0.35487(10) 0.6184(2) 0.33279(9) 0.0279(4) Uani 1 d . .
O2 O 0.30059(10) 0.75209(15) 0.12519(9) 0.0231(3) Uani 1 d . .
O3 O 0.09056(10) 0.7857(2) 0.23892(10) 0.0296(4) Uani 1 d . .
O4 O 0.16767(10) 0.88908(15) 0.14692(9) 0.0237(3) Uani 1 d . .
O5 O 0.38482(10) 0.8224(2) 0.27255(9) 0.0269(4) Uani 1 d . .
O6 O 0.33995(11) 0.5449(2) 0.07405(10) 0.0274(4) Uani 1 d . .
O7 O 0.31709(11) 1.0001(2) 0.17092(9) 0.0288(4) Uani 1 d . .
O8 O 0.50075(11) 0.6774(2) 0.32703(10) 0.0329(4) Uani 1 d . .
O9 O 0.17833(11) 0.7973(2) 0.36136(9) 0.0304(4) Uani 1 d . .
O10 O 0.19537(10) 0.5791(2) 0.08948(10) 0.0270(4) Uani 1 d . .
O11 O 0.29869(11) 0.9183(2) 0.43151(10) 0.0351(4) Uani 1 d . .
O12 O 0.31292(10) 0.5531(2) 0.20248(9) 0.0250(4) Uani 1 d . .
O13 O 0.07164(13) 0.7089(2) 0.10390(12) 0.0369(5) Uani 1 d . .
O14 O 0.24385(11) 0.9641(2) 0.29296(9) 0.0273(4) Uani 1 d . .
O15 O 0.01717(10) 0.9167(2) 0.13298(11) 0.0299(4) Uani 1 d . .
O16 O 0.16629(13) 1.0249(2) 0.39552(11) 0.0358(4) Uani 1 d . .
O17 O 0.42718(13) 0.7890(2) 0.41415(10) 0.0371(5) Uani 1 d . .
O18 O 0.12387(10) 0.60194(14) 0.31271(10) 0.0248(4) Uani 1 d . .
O19 O 0.24168(10) 0.48521(15) 0.29834(10) 0.0270(4) Uani 1 d . .
O20 O 0.22907(9) 0.70271(14) 0.25551(8) 0.0189(3) Uani 1 d . .
O21 O 0.13462(13) 0.3813(2) 0.33763(14) 0.0418(5) Uani 1 d . .
C1 C 0.1352(2) 0.1874(3) 0.1696(2) 0.0460(8) Uani 1 d . .
C2 C 0.1196(3) 0.1235(3) 0.0368(2) 0.0459(8) Uani 1 d . .
C3 C 0.0098(2) 0.2364(3) 0.0807(3) 0.0551(10) Uani 1 d . .
C4 C 0.0477(2) 0.3600(3) 0.0640(4) 0.0597(11) Uani 1 d . .
C5 C 0.1782(4) 0.3018(4) 0.1460(2) 0.079(2) Uani 1 d . .
C6 C 0.1506(3) 0.2485(3) 0.0142(3) 0.0646(12) Uani 1 d . .
C7 C 0.3588(2) 0.2492(3) 0.2927(2) 0.0359(6) Uani 1 d . .
C8 C 0.3369(2) 0.2506(3) 0.3713(2) 0.0385(7) Uani 1 d . .
C9 C 0.4575(2) 0.1294(3) 0.4261(2) 0.0388(7) Uani 1 d . .
C10 C 0.4668(2) 0.3582(3) 0.4146(2) 0.0411(7) Uani 1 d . .
C11 C 0.4952(2) 0.3344(3) 0.3404(2) 0.0465(8) Uani 1 d . .
C12 C 0.4687(2) 0.1074(3) 0.3449(2) 0.0378(6) Uani 1 d . .
N1 N 0.07666(14) 0.1425(2) 0.10183(13) 0.0304(5) Uani 1 d . .
N2 N 0.13669(14) 0.3455(2) 0.07022(13) 0.0334(5) Uani 1 d . .
N3 N 0.44793(14) 0.2259(2) 0.30093(13) 0.0311(5) Uani 1 d . .
N4 N 0.41436(14) 0.2516(2) 0.42929(12) 0.0306(5) Uani 1 d . .
OW1 O 0.0236(2) 0.0284(3) 0.29702(15) 0.0706(8) Uani 1 d . .
OW2 O 0.3673(2) 0.1775(4) 0.0556(2) 0.0563(14) Uani 0.766(9) d P .
OW3 O 0.3137(4) -0.0659(5) -0.0006(2) 0.116(3) Uani 0.807(14) d P .
OW4 O 0.2027(6) -0.1248(6) -0.0142(3) 0.094(4) Uani 0.414(9) d P .
OW5 O 0.6317(4) 0.7869(7) 0.4249(4) 0.046(3) Uani 0.319(8) d P .
OW6 O 0.3560(8) 0.0297(14) 0.0178(6) 0.127(7) Uani 0.376(14) d P .
H1 H 0.3295(20) 0.1810(32) 0.2633(19) 0.049(9) Uiso 1 d . .
H2 H 0.3472(21) 0.3225(34) 0.2698(19) 0.052(10) Uiso 1 d . .
H3 H 0.1728(21) 0.1232(33) 0.1871(19) 0.052(10) Uiso 1 d . .
H4 H 0.0558(18) 1.0740(29) 0.1121(17) 0.037(8) Uiso 1 d . .
H5 H 0.5510(25) 0.3151(35) 0.3503(22) 0.065(11) Uiso 1 d . .
H6 H 0.5083(22) 0.3607(33) 0.4574(21) 0.057(11) Uiso 1 d . .
H7 H 0.3090(23) 0.1814(38) 0.3832(22) 0.066(12) Uiso 1 d . .
H8 H 0.4352(19) 0.4305(32) 0.4129(18) 0.045(9) Uiso 1 d . .
H9 H 0.5089(21) 0.1362(30) 0.4607(19) 0.046(9) Uiso 1 d . .
H10 H 0.0267(31) 0.3960(48) 0.0327(29) 0.091(18) Uiso 1 d . .
H11 H 0.3956(22) 0.2628(34) 0.4698(21) 0.060(11) Uiso 1 d . .
H12 H 0.3093(19) 0.3174(31) 0.3793(17) 0.039(9) Uiso 1 d . .
H13 H 0.0727(28) 0.1005(41) -0.0005(26) 0.090(15) Uiso 1 d . .
H14 H 0.5385(21) 0.7152(31) 0.2428(20) 0.051(10) Uiso 1 d . .
H15 H 0.5204(22) 0.0912(32) 0.3430(19) 0.052(10) Uiso 1 d . .
H16 H 0.1645(27) 0.0698(42) 0.0570(25) 0.087(15) Uiso 1 d . .
H17 H -0.0197(32) 0.2081(48) 0.0384(30) 0.106(19) Uiso 1 d . .
H18 H 0.2116(31) 0.3396(52) 0.1680(31) 0.098(18) Uiso 1 d . .
H19 H 0.4814(19) 0.4041(32) 0.3096(18) 0.042(9) Uiso 1 d . .
H20 H 0.4283(22) 0.0665(36) 0.4428(20) 0.060(11) Uiso 1 d . .
H21 H 0.2481(61) 0.2423(82) 0.0526(53) 0.286(43) Uiso 1 d . .
H22 H 0.4322(21) 0.0431(33) 0.3241(19) 0.050(9) Uiso 1 d . .
H23 H -0.0178(27) 0.2413(40) 0.1218(24) 0.080(14) Uiso 1 d . .
H24 H 0.1030(28) 0.2010(43) 0.2112(26) 0.095(15) Uiso 1 d . .
H25 H 0.0447(29) 0.4104(47) 0.1035(27) 0.093(17) Uiso 1 d . .
H26 H 0.1576(21) 0.4157(34) 0.0634(19) 0.052(10) Uiso 1 d . .
H27 H 0.1766(31) 0.2579(45) -0.0107(27) 0.080(17) Uiso 1 d . .
H28 H 0.1490(31) 0.3532(48) 0.1730(28) 0.087(18) Uiso 1 d . .
H29 H 0.3210(19) 0.5499(29) 0.0303(18) 0.038(9) Uiso 1 d . .
H30 H 0.3821(25) 0.8209(38) 0.4179(23) 0.070(13) Uiso 1 d . .
H31 H 0.0901(25) 0.3967(38) 0.3388(24) 0.071(14) Uiso 1 d . .
H32 H 0.1080(23) 0.6788(36) 0.0965(22) 0.056(12) Uiso 1 d . .
H33 H 0.1243(25) 1.0315(39) 0.3644(23) 0.070(13) Uiso 1 d . .
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'
P P 0.1023 0.0942 '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'
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'
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'
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
_geom_angle_publ_flag
O7 V1 O4 97.67(8) . . ?
O7 V1 O5 97.54(8) . . ?
O4 V1 O5 164.68(7) . . ?
O7 V1 O14 96.97(8) . . ?
O4 V1 O14 88.55(7) . . ?
O5 V1 O14 91.42(7) . . ?
O7 V1 O2 98.25(8) . . ?
O4 V1 O2 85.93(7) . . ?
O5 V1 O2 90.09(7) . . ?
O14 V1 O2 164.37(7) . . ?
O7 V1 O20 179.25(8) . . ?
O4 V1 O20 81.92(6) . . ?
O5 V1 O20 82.89(6) . . ?
O14 V1 O20 82.39(6) . . ?
O2 V1 O20 82.37(6) . . ?
O2 P1 O10 113.61(10) . . ?
O2 P1 O12 109.94(9) . . ?
O10 P1 O12 112.59(10) . . ?
O2 P1 O6 109.42(10) . . ?
O10 P1 O6 108.52(10) . . ?
O12 P1 O6 102.08(9) . . ?
O4 P2 O15 111.36(9) . . ?
O4 P2 O3 110.86(10) . . ?
O15 P2 O3 108.12(10) . . ?
O4 P2 O13 110.68(11) . . ?
O15 P2 O13 107.92(11) . . ?
O3 P2 O13 107.76(11) . . ?
O8 P3 O5 113.10(10) . . ?
O8 P3 O1 111.78(11) . . ?
O5 P3 O1 109.95(9) . . ?
O8 P3 O17 106.21(11) . . ?
O5 P3 O17 109.81(11) . . ?
O1 P3 O17 105.64(11) . . ?
O11 P4 O14 113.39(10) . . ?
O11 P4 O9 110.70(11) . . ?
O14 P4 O9 110.53(9) . . ?
O11 P4 O16 105.71(11) . . ?
O14 P4 O16 109.22(10) . . ?
O9 P4 O16 106.96(11) . . ?
O19 B1 O20 113.8(2) . . ?
O19 B1 O1 106.3(2) . . ?
O20 B1 O1 112.1(2) . . ?
O19 B1 O12 107.8(2) . . ?
O20 B1 O12 109.6(2) . . ?
O1 B1 O12 106.9(2) . . ?
O21 B2 O18 122.8(2) . . ?
O21 B2 O19 116.7(2) . . ?
O18 B2 O19 120.2(2) . . ?
O18 B3 O20 114.5(2) . . ?
O18 B3 O9 107.3(2) . . ?
O20 B3 O9 110.7(2) . . ?
O18 B3 O3 107.0(2) . . ?
O20 B3 O3 110.8(2) . . ?
O9 B3 O3 106.3(2) . . ?
B1 O1 P3 126.86(15) . . ?
P1 O2 V1 127.88(9) . . ?
B3 O3 P2 128.17(15) . . ?
P2 O4 V1 133.61(10) . . ?
P3 O5 V1 141.70(11) . . ?
P1 O6 H29 110.5(22) . . ?
B3 O9 P4 126.53(15) . . ?
B1 O12 P1 123.94(14) . . ?
P2 O13 H32 114.0(31) . . ?
P4 O14 V1 136.12(10) . . ?
P4 O16 H33 110.7(29) . . ?
P3 O17 H30 107.8(28) . . ?
B2 O18 B3 122.4(2) . . ?
B2 O19 B1 123.6(2) . . ?
B3 O20 B1 120.3(2) . . ?
B3 O20 V1 118.69(13) . . ?
B1 O20 V1 118.08(13) . . ?
B2 O21 H31 104.6(31) . . ?
N1 C1 C5 107.7(2) . . ?
N1 C1 H3 109.5(21) . . ?
C5 C1 H3 110.8(21) . . ?
N1 C1 H24 106.9(26) . . ?
C5 C1 H24 116.0(26) . . ?
H3 C1 H24 105.8(32) . . ?
N1 C2 C6 109.3(3) . . ?
N1 C2 H13 97.4(27) . . ?
C6 C2 H13 108.2(27) . . ?
N1 C2 H16 104.0(26) . . ?
C6 C2 H16 110.1(27) . . ?
H13 C2 H16 126.0(38) . . ?
N1 C3 C4 108.1(3) . . ?
N1 C3 H17 105.2(35) . . ?
C4 C3 H17 108.4(34) . . ?
N1 C3 H23 106.9(26) . . ?
C4 C3 H23 113.1(27) . . ?
H17 C3 H23 114.7(42) . . ?
N2 C4 C3 110.3(3) . . ?
N2 C4 H10 116.9(42) . . ?
C3 C4 H10 117.4(42) . . ?
N2 C4 H25 102.0(32) . . ?
C3 C4 H25 106.0(31) . . ?
H10 C4 H25 102.0(46) . . ?
N2 C5 C1 110.1(3) . . ?
N2 C5 H18 119.7(40) . . ?
C1 C5 H18 129.8(40) . . ?
N2 C5 H28 95.3(32) . . ?
C1 C5 H28 90.3(34) . . ?
H18 C5 H28 79.7(42) . . ?
N2 C6 C2 108.9(3) . . ?
N2 C6 H21 90.7(31) . . ?
C2 C6 H21 102.4(31) . . ?
N2 C6 H27 122.4(42) . . ?
C2 C6 H27 126.4(42) . . ?
H21 C6 H27 65.2(51) . . ?
N3 C7 C8 108.7(2) . . ?
N3 C7 H1 108.7(19) . . ?
C8 C7 H1 109.0(20) . . ?
N3 C7 H2 108.7(23) . . ?
C8 C7 H2 110.6(22) . . ?
H1 C7 H2 111.1(29) . . ?
N4 C8 C7 108.4(2) . . ?
N4 C8 H7 104.7(24) . . ?
C7 C8 H7 115.4(24) . . ?
N4 C8 H12 107.1(21) . . ?
C7 C8 H12 112.7(21) . . ?
H7 C8 H12 108.0(31) . . ?
N4 C9 C12 108.6(2) . . ?
N4 C9 H9 106.7(19) . . ?
C12 C9 H9 111.9(19) . . ?
N4 C9 H20 109.6(23) . . ?
C12 C9 H20 111.8(23) . . ?
H9 C9 H20 108.1(29) . . ?
N4 C10 C11 108.6(2) . . ?
N4 C10 H6 104.4(22) . . ?
C11 C10 H6 114.8(22) . . ?
N4 C10 H8 106.7(20) . . ?
C11 C10 H8 112.2(20) . . ?
H6 C10 H8 109.5(29) . . ?
N3 C11 C10 108.7(2) . . ?
N3 C11 H5 109.7(24) . . ?
C10 C11 H5 109.6(24) . . ?
N3 C11 H19 106.5(20) . . ?
C10 C11 H19 107.8(20) . . ?
H5 C11 H19 114.4(31) . . ?
N3 C12 C9 108.5(2) . . ?
N3 C12 H15 105.9(23) . . ?
C9 C12 H15 111.4(23) . . ?
N3 C12 H22 109.5(20) . . ?
C9 C12 H22 107.6(20) . . ?
H15 C12 H22 113.8(30) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C3 109.7(3) . . ?
C2 N1 C3 109.8(3) . . ?
C4 N2 C5 113.1(4) . . ?
C4 N2 C6 107.7(3) . . ?
C5 N2 C6 107.3(3) . . ?
C4 N2 H26 109.5(24) . . ?
C5 N2 H26 106.0(24) . . ?
C6 N2 H26 113.3(24) . . ?
C7 N3 C12 108.8(2) . . ?
C7 N3 C11 110.2(2) . . ?
C12 N3 C11 110.5(2) . . ?
C10 N4 C9 110.7(2) . . ?
C10 N4 C8 110.1(2) . . ?
C9 N4 C8 109.1(2) . . ?
C10 N4 H11 111.6(25) . . ?
C9 N4 H11 114.3(25) . . ?
C8 N4 H11 100.7(25) . . ?
OW5 OW2 OW6 172.1(6) 2_645 . ?
OW3 OW6 OW2 150.6(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O7 1.599(2) . ?
V1 O4 1.991(2) . ?
V1 O5 1.993(2) . ?
V1 O14 2.016(2) . ?
V1 O2 2.026(2) . ?
V1 O20 2.3046(15) . ?
P1 O2 1.515(2) . ?
P1 O10 1.516(2) . ?
P1 O12 1.551(2) . ?
P1 O6 1.567(2) . ?
P2 O4 1.507(2) . ?
P2 O15 1.508(2) . ?
P2 O3 1.555(2) . ?
P2 O13 1.555(2) . ?
P3 O8 1.505(2) . ?
P3 O5 1.513(2) . ?
P3 O1 1.552(2) . ?
P3 O17 1.571(2) . ?
P4 O11 1.504(2) . ?
P4 O14 1.514(2) . ?
P4 O9 1.546(2) . ?
P4 O16 1.575(2) . ?
B1 O19 1.436(3) . ?
B1 O20 1.463(3) . ?
B1 O1 1.494(3) . ?
B1 O12 1.502(3) . ?
B2 O21 1.348(3) . ?
B2 O18 1.368(3) . ?
B2 O19 1.373(3) . ?
B3 O18 1.438(3) . ?
B3 O20 1.459(3) . ?
B3 O9 1.497(3) . ?
B3 O3 1.500(3) . ?
O6 H29 0.79(3) . ?
O13 H32 0.72(4) . ?
O16 H33 0.81(4) . ?
O17 H30 0.84(4) . ?
O21 H31 0.76(4) . ?
C1 N1 1.484(4) . ?
C1 C5 1.509(5) . ?
C1 H3 0.94(3) . ?
C1 H24 1.01(5) . ?
C2 N1 1.489(4) . ?
C2 C6 1.506(5) . ?
C2 H13 0.96(5) . ?
C2 H16 0.96(4) . ?
C3 N1 1.490(4) . ?
C3 C4 1.510(5) . ?
C3 H17 0.87(5) . ?
C3 H23 0.94(4) . ?
C4 N2 1.474(4) . ?
C4 H10 0.71(5) . ?
C4 H25 0.89(5) . ?
C5 N2 1.477(4) . ?
C5 H18 0.74(5) . ?
C5 H28 0.92(5) . ?
C6 N2 1.485(4) . ?
C6 H21 1.64(10) . ?
C6 H27 0.69(5) . ?
C7 N3 1.485(4) . ?
C7 C8 1.518(4) . ?
C7 H1 0.97(3) . ?
C7 H2 0.88(4) . ?
C8 N4 1.496(4) . ?
C8 H7 0.92(4) . ?
C8 H12 0.87(3) . ?
C9 N4 1.489(4) . ?
C9 C12 1.516(4) . ?
C9 H9 0.96(3) . ?
C9 H20 0.91(4) . ?
C10 N4 1.482(4) . ?
C10 C11 1.512(4) . ?
C10 H6 0.93(4) . ?
C10 H8 0.93(3) . ?
C11 N3 1.495(4) . ?
C11 H5 0.94(4) . ?
C11 H19 0.93(3) . ?
C12 N3 1.490(4) . ?
C12 H15 0.89(4) . ?
C12 H22 0.94(3) . ?
N2 H26 0.84(4) . ?
N4 H11 0.85(4) . ?
OW2 OW5 1.211(8) 2_645 ?
OW2 OW6 1.70(2) . ?
OW3 OW6 1.244(13) . ?
OW5 OW2 1.211(8) 2_655 ?
