#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:24:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179842 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/38/7013847.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_7013847
loop_
_publ_author_name
'Casny, Marian'
'Rehder, Dieter'
_publ_section_title
;
 Molecular and supramolecular features of oxo-peroxovanadium complexes
 containing O3N, O2N2 and ON3 donor sets.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              839
_journal_page_last               846
_journal_paper_doi               10.1039/b315291j
_journal_year                    2004
_chemical_formula_sum            'C12 H14 N3 O10 V'
_chemical_formula_weight         411.20
_chemical_melting_point          ?
_chemical_name_systematic
; 
Ammonium Bis(3-hydroxypicolinato)-oxo-monoperoxovanadate(V) monohydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.4440(10)
_cell_angle_beta                 95.4640(10)
_cell_angle_gamma                93.2920(10)
_cell_formula_units_Z            4
_cell_length_a                   7.7286(6)
_cell_length_b                   13.4968(10)
_cell_length_c                   16.0536(12)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.54
_cell_volume                     1554.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17818
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4379
_reflns_number_total             6411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315291j.txt
_cod_data_source_block           m8arian
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013847
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
V1 V 0.07672(6) 0.91642(4) 0.24322(3) 0.01761(13) Uani 1 1 d . . .
O10 O -0.1281(2) 0.92647(15) 0.23429(13) 0.0233(5) Uani 1 1 d . . .
O11 O 0.1610(2) 1.05330(15) 0.32588(12) 0.0224(5) Uani 1 1 d . . .
O12 O 0.1672(3) 1.04479(15) 0.23514(12) 0.0222(5) Uani 1 1 d . . .
O13 O 0.3482(2) 0.88295(15) 0.27474(13) 0.0218(5) Uani 1 1 d . . .
O14 O 0.0489(3) 0.75381(14) 0.20337(12) 0.0217(5) Uani 1 1 d . . .
O15 O 0.5285(2) 0.86095(16) 0.38407(14) 0.0277(5) Uani 1 1 d . . .
O16 O 0.4079(3) 0.86423(16) 0.52973(13) 0.0276(5) Uani 1 1 d . . .
H23 H 0.4845 0.8623 0.4955 0.041 Uiso 1 1 calc R . .
O17 O 0.1329(3) 0.60287(16) -0.06248(13) 0.0311(5) Uani 1 1 d . . .
H28 H 0.1688 0.5778 -0.0237 0.047 Uiso 1 1 calc R . .
O18 O 0.0550(3) 0.59838(15) 0.09238(13) 0.0250(5) Uani 1 1 d . . .
N3 N 0.0771(3) 0.88963(17) 0.36485(14) 0.0164(5) Uani 1 1 d . . .
N4 N 0.1077(3) 0.86376(18) 0.10375(15) 0.0183(5) Uani 1 1 d . . .
C1 C -0.0670(4) 0.8834(2) 0.40378(18) 0.0178(6) Uani 1 1 d . . .
H20 H -0.1770 0.8902 0.3755 0.021 Uiso 1 1 calc R . .
C3 C 0.0995(4) 0.8606(2) 0.52728(19) 0.0229(7) Uani 1 1 d . . .
H22 H 0.1066 0.8511 0.5834 0.027 Uiso 1 1 calc R . .
C2 C -0.0579(4) 0.8672(2) 0.48447(19) 0.0214(7) Uani 1 1 d . . .
H21 H -0.1618 0.8606 0.5101 0.026 Uiso 1 1 calc R . .
C4 C 0.2496(4) 0.8680(2) 0.48751(19) 0.0208(7) Uani 1 1 d . . .
C5 C 0.2330(4) 0.8793(2) 0.40431(18) 0.0180(6) Uani 1 1 d . . .
C6 C 0.3820(4) 0.8750(2) 0.3503(2) 0.0209(7) Uani 1 1 d . . .
C7 C 0.1345(4) 0.9245(2) 0.05539(19) 0.0215(7) Uani 1 1 d . . .
H25 H 0.1348 0.9994 0.0826 0.026 Uiso 1 1 calc R . .
C8 C 0.1621(4) 0.8809(2) -0.03399(19) 0.0245(7) Uani 1 1 d . . .
H26 H 0.1798 0.9257 -0.0674 0.029 Uiso 1 1 calc R . .
C9 C 0.1637(4) 0.7732(2) -0.07383(19) 0.0249(7) Uani 1 1 d . . .
H27 H 0.1848 0.7429 -0.1345 0.030 Uiso 1 1 calc R . .
C10 C 0.1341(4) 0.7088(2) -0.02418(19) 0.0216(7) Uani 1 1 d . . .
C11 C 0.1049(4) 0.7574(2) 0.06455(18) 0.0188(6) Uani 1 1 d . . .
C12 C 0.0680(4) 0.6972(2) 0.12309(19) 0.0189(6) Uani 1 1 d . . .
V2 V 0.66210(7) 0.60733(4) -0.21785(3) 0.02375(14) Uani 1 1 d . . .
O20 O 0.8652(3) 0.64408(15) -0.20849(13) 0.0285(5) Uani 1 1 d . . .
O21 O 0.6571(3) 0.46331(15) -0.29496(13) 0.0300(5) Uani 1 1 d . . .
O22 O 0.6587(3) 0.47602(15) -0.20315(13) 0.0281(5) Uani 1 1 d . . .
O23 O 0.5989(3) 0.76189(15) -0.18290(13) 0.0244(5) Uani 1 1 d . . .
O24 O 0.3801(3) 0.58496(16) -0.24548(13) 0.0278(5) Uani 1 1 d . . .
O25 O 0.1562(3) 0.59304(18) -0.34256(15) 0.0382(6) Uani 1 1 d . . .
O26 O 0.2206(3) 0.62051(17) -0.48863(15) 0.0396(6) Uani 1 1 d . . .
H33 H 0.1661 0.6556 -0.4469 0.059 Uiso 1 1 calc R . .
O27 O 0.5548(3) 0.90933(15) -0.07238(13) 0.0246(5) Uani 1 1 d . . .
O28 O 0.5489(3) 0.90063(16) 0.09010(13) 0.0287(5) Uani 1 1 d . . .
H38 H 0.5410 0.9297 0.0516 0.043 Uiso 1 1 calc R . .
N5 N 0.6120(3) 0.62317(18) -0.34470(16) 0.0237(6) Uani 1 1 d . . .
N6 N 0.6386(3) 0.65366(18) -0.07777(15) 0.0208(6) Uani 1 1 d . . .
C13 C 0.7341(4) 0.6361(2) -0.3935(2) 0.0295(8) Uani 1 1 d . . .
H30 H 0.8535 0.6386 -0.3717 0.035 Uiso 1 1 calc R . .
C14 C 0.6907(4) 0.6460(2) -0.4763(2) 0.0317(8) Uani 1 1 d . . .
H31 H 0.7800 0.6555 -0.5103 0.038 Uiso 1 1 calc R . .
C15 C 0.5191(5) 0.6421(2) -0.5083(2) 0.0310(8) Uani 1 1 d . . .
H32 H 0.4879 0.6493 -0.5645 0.037 Uiso 1 1 calc R . .
C16 C 0.3910(4) 0.6274(2) -0.4574(2) 0.0264(7) Uani 1 1 d . . .
C17 C 0.4423(4) 0.6177(2) -0.37549(19) 0.0222(7) Uani 1 1 d . . .
C18 C 0.3171(4) 0.5978(2) -0.3166(2) 0.0268(7) Uani 1 1 d . . .
C19 C 0.6581(4) 0.5942(2) -0.0272(2) 0.0254(7) Uani 1 1 d . . .
H35 H 0.6851 0.5230 -0.0540 0.030 Uiso 1 1 calc R . .
C20 C 0.6403(4) 0.6331(2) 0.0633(2) 0.0268(7) Uani 1 1 d . . .
H36 H 0.6536 0.5886 0.0976 0.032 Uiso 1 1 calc R . .
C21 C 0.6032(4) 0.7363(2) 0.1034(2) 0.0244(7) Uani 1 1 d . . .
H37 H 0.5901 0.7638 0.1653 0.029 Uiso 1 1 calc R . .
C22 C 0.5854(4) 0.7994(2) 0.05141(19) 0.0217(7) Uani 1 1 d . . .
C23 C 0.6042(4) 0.7557(2) -0.03887(19) 0.0197(6) Uani 1 1 d . . .
C24 C 0.5840(4) 0.8150(2) -0.10109(19) 0.0203(7) Uani 1 1 d . . .
N1 N 0.5451(4) 0.0745(2) 0.26351(19) 0.0299(7) Uani 1 1 d D . .
H11 H 0.467(4) 0.109(3) 0.241(2) 0.067(6) Uiso 1 1 d D . .
H12 H 0.655(4) 0.105(3) 0.266(2) 0.067(6) Uiso 1 1 d D . .
H13 H 0.526(5) 0.085(3) 0.3217(18) 0.067(6) Uiso 1 1 d D . .
H14 H 0.536(5) 0.010(2) 0.233(2) 0.067(6) Uiso 1 1 d D . .
N2 N 0.0248(4) 0.4436(2) -0.25347(18) 0.0282(6) Uani 1 1 d D . .
H15 H 0.090(4) 0.390(2) -0.278(2) 0.074(7) Uiso 1 1 d D . .
H16 H 0.011(5) 0.457(3) -0.1965(18) 0.074(7) Uiso 1 1 d D . .
H17 H -0.090(4) 0.428(3) -0.286(2) 0.074(7) Uiso 1 1 d D . .
H18 H 0.067(5) 0.503(2) -0.261(2) 0.074(7) Uiso 1 1 d D . .
O1 O 0.3210(3) 0.33445(19) -0.29833(19) 0.0428(7) Uani 1 1 d D . .
H1 H 0.404(4) 0.3795(19) -0.280(2) 0.068(10) Uiso 1 1 d D . .
H2 H 0.358(4) 0.2757(14) -0.316(2) 0.068(10) Uiso 1 1 d D . .
O2 O 0.8769(3) 0.17223(18) 0.26210(16) 0.0315(5) Uani 1 1 d D . .
H3 H 0.960(4) 0.138(2) 0.256(3) 0.064(10) Uiso 1 1 d D . .
H4 H 0.913(4) 0.2342(15) 0.268(2) 0.064(10) Uiso 1 1 d D . .
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'
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
O10 V1 O12 101.89(9) . . ?
O10 V1 O11 100.89(9) . . ?
O12 V1 O11 44.39(8) . . ?
O10 V1 O14 94.26(9) . . ?
O12 V1 O14 152.72(8) . . ?
O11 V1 O14 152.37(8) . . ?
O10 V1 N3 93.11(9) . . ?
O12 V1 N3 123.56(9) . . ?
O11 V1 N3 79.53(8) . . ?
O14 V1 N3 76.68(8) . . ?
O10 V1 N4 98.16(9) . . ?
O12 V1 N4 79.92(8) . . ?
O11 V1 N4 123.62(9) . . ?
O14 V1 N4 76.10(8) . . ?
N3 V1 N4 151.18(9) . . ?
O10 V1 O13 167.50(9) . . ?
O12 V1 O13 88.72(8) . . ?
O11 V1 O13 82.00(8) . . ?
O14 V1 O13 78.59(8) . . ?
N3 V1 O13 75.35(8) . . ?
N4 V1 O13 90.13(8) . . ?
O12 O11 V1 67.40(11) . . ?
O11 O12 V1 68.20(11) . . ?
C6 O13 V1 115.13(17) . . ?
C12 O14 V1 119.86(18) . . ?
C4 O16 H23 109.5 . . ?
C10 O17 H28 109.5 . . ?
C1 N3 C5 119.7(2) . . ?
C1 N3 V1 123.75(19) . . ?
C5 N3 V1 116.55(18) . . ?
C7 N4 C11 119.1(2) . . ?
C7 N4 V1 126.90(19) . . ?
C11 N4 V1 113.97(18) . . ?
N3 C1 C2 121.0(3) . . ?
N3 C1 H20 119.5 . . ?
C2 C1 H20 119.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H22 120.5 . . ?
C4 C3 H22 120.5 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H21 119.9 . . ?
C1 C2 H21 119.9 . . ?
O16 C4 C3 120.1(3) . . ?
O16 C4 C5 121.2(3) . . ?
C3 C4 C5 118.7(3) . . ?
N3 C5 C4 121.3(3) . . ?
N3 C5 C6 115.3(2) . . ?
C4 C5 C6 123.4(3) . . ?
O13 C6 O15 126.3(3) . . ?
O13 C6 C5 117.0(3) . . ?
O15 C6 C5 116.7(3) . . ?
N4 C7 C8 121.5(3) . . ?
N4 C7 H25 119.3 . . ?
C8 C7 H25 119.3 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H26 120.0 . . ?
C7 C8 H26 120.0 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H27 120.4 . . ?
C10 C9 H27 120.4 . . ?
O17 C10 C11 122.0(3) . . ?
O17 C10 C9 120.0(3) . . ?
C11 C10 C9 118.1(3) . . ?
N4 C11 C10 122.3(3) . . ?
N4 C11 C12 114.7(2) . . ?
C10 C11 C12 123.0(3) . . ?
O18 C12 O14 125.0(3) . . ?
O18 C12 C11 119.9(3) . . ?
O14 C12 C11 115.1(2) . . ?
O20 V2 O22 103.72(10) . . ?
O20 V2 O21 100.10(10) . . ?
O22 V2 O21 44.33(8) . . ?
O20 V2 O23 91.84(9) . . ?
O22 V2 O23 152.31(9) . . ?
O21 V2 O23 154.95(9) . . ?
O20 V2 N5 92.78(10) . . ?
O22 V2 N5 123.08(9) . . ?
O21 V2 N5 79.51(9) . . ?
O23 V2 N5 77.97(8) . . ?
O20 V2 N6 97.47(10) . . ?
O22 V2 N6 79.05(9) . . ?
O21 V2 N6 123.15(9) . . ?
O23 V2 N6 76.29(8) . . ?
N5 V2 N6 152.53(9) . . ?
O20 V2 O24 166.49(9) . . ?
O22 V2 O24 89.11(8) . . ?
O21 V2 O24 86.02(8) . . ?
O23 V2 O24 78.15(8) . . ?
N5 V2 O24 76.38(9) . . ?
N6 V2 O24 89.03(8) . . ?
O22 O21 V2 66.57(11) . . ?
O21 O22 V2 69.11(11) . . ?
C24 O23 V2 119.38(18) . . ?
C18 O24 V2 115.35(19) . . ?
C16 O26 H33 109.5 . . ?
C22 O28 H38 109.5 . . ?
C13 N5 C17 120.0(3) . . ?
C13 N5 V2 124.6(2) . . ?
C17 N5 V2 115.4(2) . . ?
C19 N6 C23 118.8(2) . . ?
C19 N6 V2 127.0(2) . . ?
C23 N6 V2 114.19(18) . . ?
N5 C13 C14 121.2(3) . . ?
N5 C13 H30 119.4 . . ?
C14 C13 H30 119.4 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H31 120.1 . . ?
C13 C14 H31 120.1 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H32 120.5 . . ?
C16 C15 H32 120.5 . . ?
O26 C16 C17 121.2(3) . . ?
O26 C16 C15 120.1(3) . . ?
C17 C16 C15 118.7(3) . . ?
N5 C17 C16 121.4(3) . . ?
N5 C17 C18 115.0(3) . . ?
C16 C17 C18 123.6(3) . . ?
O25 C18 O24 125.2(3) . . ?
O25 C18 C17 117.2(3) . . ?
O24 C18 C17 117.6(3) . . ?
N6 C19 C20 121.9(3) . . ?
N6 C19 H35 119.1 . . ?
C20 C19 H35 119.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H36 120.1 . . ?
C19 C20 H36 120.1 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H37 120.7 . . ?
C22 C21 H37 120.7 . . ?
O28 C22 C23 122.2(3) . . ?
O28 C22 C21 119.0(3) . . ?
C23 C22 C21 118.7(3) . . ?
N6 C23 C22 122.1(3) . . ?
N6 C23 C24 114.6(2) . . ?
C22 C23 C24 123.3(3) . . ?
O27 C24 O23 124.6(3) . . ?
O27 C24 C23 120.0(3) . . ?
O23 C24 C23 115.5(3) . . ?
H11 N1 H12 109(3) . . ?
H11 N1 H13 108(3) . . ?
H12 N1 H13 106(3) . . ?
H11 N1 H14 112(3) . . ?
H12 N1 H14 111(3) . . ?
H13 N1 H14 111(3) . . ?
H15 N2 H16 115(3) . . ?
H15 N2 H17 110(3) . . ?
H16 N2 H17 106(3) . . ?
H15 N2 H18 110(3) . . ?
H16 N2 H18 111(3) . . ?
H17 N2 H18 104(3) . . ?
H1 O1 H2 108(2) . . ?
H3 O2 H4 107(2) . . ?
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 O10 1.594(2) . ?
V1 O12 1.8822(19) . ?
V1 O11 1.8929(19) . ?
V1 O14 2.0520(19) . ?
V1 N3 2.106(2) . ?
V1 N4 2.141(2) . ?
V1 O13 2.220(2) . ?
O11 O12 1.426(2) . ?
O13 C6 1.259(3) . ?
O14 C12 1.276(3) . ?
O15 C6 1.261(3) . ?
O16 C4 1.354(3) . ?
O16 H23 0.8400 . ?
O17 C10 1.343(3) . ?
O17 H28 0.8400 . ?
O18 C12 1.244(3) . ?
N3 C1 1.340(3) . ?
N3 C5 1.345(3) . ?
N4 C7 1.332(3) . ?
N4 C11 1.350(3) . ?
C1 C2 1.383(4) . ?
C1 H20 0.9500 . ?
C3 C2 1.362(4) . ?
C3 C4 1.391(4) . ?
C3 H22 0.9500 . ?
C2 H21 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.498(4) . ?
C7 C8 1.391(4) . ?
C7 H25 0.9500 . ?
C8 C9 1.369(4) . ?
C8 H26 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H27 0.9500 . ?
C10 C11 1.391(4) . ?
C11 C12 1.477(4) . ?
V2 O20 1.596(2) . ?
V2 O22 1.867(2) . ?
V2 O21 1.901(2) . ?
V2 O23 2.0632(19) . ?
V2 N5 2.123(2) . ?
V2 N6 2.142(2) . ?
V2 O24 2.165(2) . ?
O21 O22 1.422(3) . ?
O23 C24 1.278(3) . ?
O24 C18 1.271(4) . ?
O25 C18 1.264(3) . ?
O26 C16 1.350(3) . ?
O26 H33 0.8400 . ?
O27 C24 1.235(3) . ?
O28 C22 1.348(3) . ?
O28 H38 0.8400 . ?
N5 C13 1.323(4) . ?
N5 C17 1.345(4) . ?
N6 C19 1.331(3) . ?
N6 C23 1.353(3) . ?
C13 C14 1.393(4) . ?
C13 H30 0.9500 . ?
C14 C15 1.367(4) . ?
C14 H31 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H32 0.9500 . ?
C16 C17 1.390(4) . ?
C17 C18 1.491(4) . ?
C19 C20 1.386(4) . ?
C19 H35 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H36 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H37 0.9500 . ?
C22 C23 1.386(4) . ?
C23 C24 1.486(4) . ?
N1 H11 0.90(3) . ?
N1 H12 0.91(3) . ?
N1 H13 0.92(3) . ?
N1 H14 0.83(3) . ?
N2 H15 0.90(3) . ?
N2 H16 0.89(3) . ?
N2 H17 0.96(3) . ?
N2 H18 0.90(3) . ?
O1 H1 0.815(17) . ?
O1 H2 0.821(17) . ?
O2 H3 0.809(17) . ?
O2 H4 0.836(17) . ?
