#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008335.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_2008335
loop_
_publ_author_name
'Chen, Wei'
'Gao, Shan'
'Liu, Shi-Xiong'
_publ_section_title
;
 Monooxovanadium(V) complexes with bidentate
 N-phenylbenzohydroxamate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1107/S0108270198014875
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[V O (C10 H9 N O3) (C13 H10 NO2)]'
_chemical_formula_moiety         'C23 H19 N2 O6 V'
_chemical_formula_sum            'C23 H19 N2 O6 V'
_chemical_formula_weight         470.34
_chemical_name_systematic
;
 (N-phenyl benzoylhydroxamate-O,O')(N-salicylidene-L-alaninato-O,N,O')-
 oxo-vanadium(V)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.868(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7200(10)
_cell_length_b                   18.274(2)
_cell_length_c                   12.5420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     2153.2(4)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.048
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10297
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.395
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0745P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.145
_refine_ls_wR_factor_obs         0.129
_reflns_number_observed          6562
_reflns_number_total             9867
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1036.cif
_cod_data_source_block           cw16
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0745P)^2^] 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^)+(0.0745P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
V1 0.30436(9) 0.66027(4) 0.59668(6) 0.0380(2) Uani d . 1 . V
O1 0.1867(4) 0.7399(2) 0.6007(3) 0.0462(9) Uani d . 1 . O
O2 0.3516(4) 0.5642(2) 0.5532(3) 0.0530(10) Uani d . 1 . O
O3 0.2988(6) 0.4484(3) 0.5127(5) 0.090(2) Uani d . 1 . O
O4 0.2212(3) 0.6777(2) 0.4201(2) 0.0441(9) Uani d . 1 . O
O5 0.4570(4) 0.7001(2) 0.5522(2) 0.0408(8) Uani d . 1 . O
O6 0.3805(4) 0.6568(2) 0.7234(3) 0.0555(9) Uani d . 1 . O
N1 0.1230(4) 0.5994(2) 0.5957(3) 0.0349(9) Uani d . 1 . N
N2 0.4462(4) 0.7089(3) 0.4427(3) 0.0399(10) Uani d . 1 . N
C1 0.0920(6) 0.7498(3) 0.6589(4) 0.0397(12) Uani d . 1 . C
C2 0.0677(8) 0.8189(4) 0.6961(6) 0.052(2) Uani d . 1 . C
C3 -0.0323(7) 0.8301(4) 0.7532(5) 0.0535(14) Uani d . 1 . C
C4 -0.1130(8) 0.7747(4) 0.7758(5) 0.062(2) Uani d . 1 . C
C5 -0.0948(7) 0.7054(4) 0.7373(5) 0.058(2) Uani d . 1 . C
C6 0.0077(6) 0.6920(3) 0.6799(4) 0.0469(13) Uani d . 1 . C
C7 0.0232(7) 0.6203(3) 0.6367(5) 0.0462(14) Uani d . 1 . C
C8 0.1201(6) 0.5248(3) 0.5493(4) 0.0462(12) Uani d . 1 . C
C9 0.2657(6) 0.5089(3) 0.5378(4) 0.0549(14) Uani d . 1 . C
C10 0.0144(10) 0.5215(5) 0.4364(7) 0.067(2) Uani d . 1 . C
C11 0.3158(6) 0.6987(3) 0.3763(4) 0.0397(11) Uani d . 1 . C
C12 0.2815(6) 0.7176(3) 0.2577(4) 0.0423(12) Uani d . 1 . C
C13 0.3463(6) 0.7763(3) 0.2176(5) 0.0443(13) Uani d . 1 . C
C14 0.2987(8) 0.7963(4) 0.1096(5) 0.058(2) Uani d . 1 . C
C15 0.1891(7) 0.7598(4) 0.0390(5) 0.068(2) Uani d . 1 . C
C16 0.1240(7) 0.7023(5) 0.0769(5) 0.071(2) Uani d . 1 . C
C17 0.1706(6) 0.6816(4) 0.1865(5) 0.057(2) Uani d . 1 . C
C18 0.5796(5) 0.7147(3) 0.4144(4) 0.0396(12) Uani d . 1 . C
C19 0.6232(6) 0.6605(4) 0.3547(4) 0.0522(13) Uani d . 1 . C
C20 0.7500(7) 0.6676(5) 0.3265(6) 0.069(2) Uani d . 1 . C
C21 0.8334(8) 0.7263(5) 0.3599(6) 0.074(2) Uani d . 1 . C
C22 0.7897(10) 0.7802(6) 0.4211(9) 0.078(3) Uani d . 1 . C
C23 0.6635(7) 0.7762(4) 0.4474(5) 0.056(2) Uani d . 1 . C
V1' 0.21823(8) -0.00118(4) 0.92954(6) 0.0369(2) Uani d . 1 . V
O1' 0.3352(4) -0.0811(2) 0.9204(3) 0.0433(9) Uani d . 1 . O
O2' 0.1666(4) 0.0946(2) 0.9757(4) 0.0557(10) Uani d . 1 . O
O3' 0.2312(5) 0.2070(3) 1.0324(5) 0.092(2) Uani d . 1 . O
O4' 0.2844(3) -0.0206(2) 1.1056(3) 0.0413(9) Uani d . 1 . O
O5' 0.0582(4) -0.0418(2) 0.9619(3) 0.0437(9) Uani d . 1 . O
O6' 0.1540(4) 0.0080(3) 0.8004(3) 0.0556(10) Uani d . 1 . O
N1' 0.4038(4) 0.0579(2) 0.9492(3) 0.0359(9) Uani d . 1 . N
N2' 0.0567(4) -0.0481(3) 1.0703(3) 0.0390(10) Uani d . 1 . N
C1' 0.4216(6) -0.0843(3) 0.8553(4) 0.0401(12) Uani d . 1 . C
C2' 0.4374(6) -0.1507(4) 0.8034(5) 0.0482(14) Uani d . 1 . C
C3' 0.5300(7) -0.1546(4) 0.7369(5) 0.061(2) Uani d . 1 . C
C4' 0.6089(7) -0.0950(4) 0.7197(5) 0.060(2) Uani d . 1 . C
C5' 0.5982(7) -0.0306(4) 0.7721(5) 0.056(2) Uani d . 1 . C
C6' 0.5036(6) -0.0238(3) 0.8401(4) 0.0415(12) Uani d . 1 . C
C7' 0.5019(6) 0.0422(3) 0.9017(4) 0.0396(11) Uani d . 1 . C
C8' 0.4126(6) 0.1229(3) 1.0192(5) 0.0436(12) Uani d . 1 . C
C9' 0.2599(6) 0.1470(3) 1.0093(5) 0.0549(15) Uani d . 1 . C
C10' 0.5049(8) 0.1843(4) 0.9981(6) 0.065(2) Uani d . 1 . C
C11' 0.1834(5) -0.0389(3) 1.1438(4) 0.0349(10) Uani d . 1 . C
C12' 0.2030(5) -0.0510(3) 1.2626(4) 0.0392(12) Uani d . 1 . C
C13' 0.1307(8) -0.1054(4) 1.3066(6) 0.050(2) Uani d . 1 . C
C14' 0.1660(7) -0.1184(4) 1.4167(5) 0.058(2) Uani d . 1 . C
C15' 0.2722(7) -0.0801(5) 1.4860(5) 0.078(2) Uani d . 1 . C
C16' 0.3438(7) -0.0276(5) 1.4447(5) 0.077(2) Uani d . 1 . C
C17' 0.3116(6) -0.0124(4) 1.3338(5) 0.058(2) Uani d . 1 . C
C18' -0.0815(5) -0.0535(3) 1.0902(4) 0.0374(12) Uani d . 1 . C
C19' -0.1368(7) 0.0064(4) 1.1313(5) 0.053(2) Uani d . 1 . C
C20' -0.2694(6) 0.0015(5) 1.1541(5) 0.066(2) Uani d . 1 . C
C21' -0.3429(7) -0.0635(5) 1.1329(6) 0.072(2) Uani d . 1 . C
C22' -0.2908(7) -0.1226(5) 1.0881(6) 0.063(2) Uani d . 1 . C
C23' -0.1598(7) -0.1168(4) 1.0654(6) 0.054(2) Uani d . 1 . C
H2 0.106(6) 0.845(3) 0.691(4) 0.019(17) Uiso d . 1 . H
H3 -0.042(6) 0.884(3) 0.784(4) 0.054(16) Uiso d . 1 . H
H4 -0.174(6) 0.779(3) 0.819(5) 0.057(17) Uiso d . 1 . H
H5 -0.139(6) 0.659(4) 0.751(4) 0.053(15) Uiso d . 1 . H
H7 -0.036(5) 0.598(2) 0.628(3) 0.011(11) Uiso d . 1 . H
H8 0.090(5) 0.489(3) 0.603(4) 0.035(12) Uiso d . 1 . H
H10A -0.089(8) 0.536(4) 0.441(6) 0.09(2) Uiso d . 1 . H
H10B 0.039(9) 0.556(5) 0.383(7) 0.11(3) Uiso d . 1 . H
H10C 0.005(15) 0.495(8) 0.434(10) 0.16(6) Uiso d . 1 . H
H13 0.426(6) 0.802(3) 0.273(4) 0.043(14) Uiso d . 1 . H
H14 0.331(5) 0.823(3) 0.082(4) 0.029(14) Uiso d . 1 . H
H15 0.157(4) 0.775(2) -0.041(4) 0.028(11) Uiso d . 1 . H
H16 0.040(6) 0.677(3) 0.023(5) 0.064(17) Uiso d . 1 . H
H17 0.125(6) 0.645(3) 0.213(4) 0.044(15) Uiso d . 1 . H
H19 0.558(7) 0.608(4) 0.356(5) 0.08(2) Uiso d . 1 . H
H20 0.789(7) 0.628(4) 0.293(5) 0.066(19) Uiso d . 1 . H
H21 0.922(9) 0.718(4) 0.345(6) 0.10(3) Uiso d . 1 . H
H22 0.831(10) 0.805(5) 0.424(8) 0.10(4) Uiso d . 1 . H
H23 0.625(6) 0.815(3) 0.490(4) 0.042(14) Uiso d . 1 . H
H2' 0.385(5) -0.195(3) 0.826(4) 0.040(14) Uiso d . 1 . H
H3' 0.534(5) -0.200(3) 0.706(4) 0.038(14) Uiso d . 1 . H
H4' 0.670(6) -0.093(3) 0.664(5) 0.058(17) Uiso d . 1 . H
H5' 0.660(6) 0.014(4) 0.767(4) 0.060(18) Uiso d . 1 . H
H7' 0.585(5) 0.076(3) 0.905(4) 0.032(12) Uiso d . 1 . H
H8' 0.440(5) 0.102(3) 1.087(4) 0.039(14) Uiso d . 1 . H
H10' 0.600(6) 0.169(3) 1.009(4) 0.046(15) Uiso d . 1 . H
H10" 0.509(5) 0.218(3) 1.056(4) 0.040(13) Uiso d . 1 . H
H10* 0.481(6) 0.197(3) 0.911(5) 0.059(16) Uiso d . 1 . H
H13' 0.086(5) -0.121(3) 1.273(4) 0.017(16) Uiso d . 1 . H
H14' 0.130(8) -0.160(4) 1.450(6) 0.10(3) Uiso d . 1 . H
H15' 0.281(5) -0.084(3) 1.551(5) 0.041(14) Uiso d . 1 . H
H16' 0.401(7) 0.006(4) 1.483(5) 0.07(2) Uiso d . 1 . H
H17' 0.350(6) 0.025(4) 1.294(5) 0.061(18) Uiso d . 1 . H
H19' -0.102(6) 0.034(3) 1.149(5) 0.05(2) Uiso d . 1 . H
H20' -0.296(8) 0.033(4) 1.207(6) 0.09(3) Uiso d . 1 . H
H21' -0.431(10) -0.075(5) 1.156(7) 0.13(3) Uiso d . 1 . H
H22' -0.340(6) -0.166(4) 1.062(5) 0.055(18) Uiso d . 1 . H
H23' -0.133(6) -0.149(3) 1.034(4) 0.042(16) Uiso d . 1 . H
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_publ_flag
O6 V1 O1 97.9(2) y
O6 V1 O5 96.5(2) y
O1 V1 O5 104.2(2) y
O6 V1 O2 99.5(2) y
O1 V1 O2 155.9(2) y
O5 V1 O2 90.3(2) y
O6 V1 N1 99.4(2) y
O1 V1 N1 83.8(2) y
O5 V1 N1 161.05(15) y
O2 V1 N1 77.0(2) y
O6 V1 O4 171.6(2) y
O1 V1 O4 80.9(2) y
O5 V1 O4 75.79(13) y
O2 V1 O4 84.2(2) y
N1 V1 O4 88.82(14) y
C1 O1 V1 129.8(3) ?
C9 O2 V1 124.2(4) ?
C11 O4 V1 111.7(3) ?
N2 O5 V1 119.2(3) ?
C7 N1 C8 119.8(5) ?
C7 N1 V1 124.9(4) ?
C8 N1 V1 115.2(3) ?
C11 N2 O5 115.3(4) ?
C11 N2 C18 128.9(4) ?
O5 N2 C18 114.8(4) ?
O1 C1 C2 120.8(6) ?
O1 C1 C6 121.5(5) ?
C2 C1 C6 117.7(6) ?
C3 C2 C1 121.3(7) ?
C4 C3 C2 121.8(7) ?
C3 C4 C5 118.6(6) ?
C4 C5 C6 120.9(7) ?
C5 C6 C1 119.6(6) ?
C5 C6 C7 120.8(6) ?
C1 C6 C7 119.5(5) ?
N1 C7 C6 126.2(6) ?
N1 C8 C9 107.2(4) ?
N1 C8 C10 110.0(5) ?
C9 C8 C10 109.5(5) ?
O3 C9 O2 123.1(6) ?
O3 C9 C8 121.6(6) ?
O2 C9 C8 115.3(5) ?
O4 C11 N2 117.2(4) ?
O4 C11 C12 120.9(5) ?
N2 C11 C12 121.7(5) ?
C17 C12 C13 118.8(5) ?
C17 C12 C11 118.5(5) ?
C13 C12 C11 122.3(5) ?
C14 C13 C12 119.5(6) ?
C13 C14 C15 121.3(7) ?
C14 C15 C16 120.0(6) ?
C15 C16 C17 119.3(6) ?
C12 C17 C16 121.0(6) ?
C19 C18 C23 120.5(6) ?
C19 C18 N2 120.5(5) ?
C23 C18 N2 119.0(5) ?
C18 C19 C20 119.7(6) ?
C21 C20 C19 120.3(7) ?
C20 C21 C22 119.8(7) ?
C23 C22 C21 121.6(8) ?
C22 C23 C18 118.2(7) ?
O6' V1' O5' 97.6(2) y
O6' V1' O1' 96.1(2) y
O5' V1' O1' 104.9(2) y
O6' V1' O2' 98.3(2) y
O5' V1' O2' 90.0(2) y
O1' V1' O2' 157.7(2) y
O6' V1' N1' 99.8(2) y
O5' V1' N1' 159.69(15) y
O1' V1' N1' 83.6(2) y
O2' V1' N1' 77.2(2) y
O6' V1' O4' 173.6(2) y
O5' V1' O4' 76.02(14) y
O1' V1' O4' 84.74(14) y
O2' V1' O4' 82.9(2) y
N1' V1' O4' 86.69(14) y
C1' O1' V1' 124.6(3) ?
C9' O2' V1' 122.8(4) ?
C11' O4' V1' 112.3(3) ?
N2' O5' V1' 118.3(3) ?
C7' N1' C8' 121.5(4) ?
C7' N1' V1' 124.1(4) ?
C8' N1' V1' 114.3(3) ?
C11' N2' O5' 115.4(4) ?
C11' N2' C18' 128.6(4) ?
O5' N2' C18' 115.4(4) ?
O1' C1' C6' 121.7(5) ?
O1' C1' C2' 119.4(5) ?
C6' C1' C2' 118.9(5) ?
C3' C2' C1' 119.5(6) ?
C2' C3' C4' 122.0(6) ?
C5' C4' C3' 119.4(6) ?
C4' C5' C6' 120.6(6) ?
C1' C6' C5' 119.6(5) ?
C1' C6' C7' 120.2(5) ?
C5' C6' C7' 119.9(5) ?
N1' C7' C6' 123.4(5) ?
N1' C8' C10' 116.5(5) ?
N1' C8' C9' 106.2(4) ?
C10' C8' C9' 112.5(5) ?
O3' C9' O2' 124.5(6) ?
O3' C9' C8' 122.3(6) ?
O2' C9' C8' 113.1(5) ?
O4' C11' N2' 116.4(4) ?
O4' C11' C12' 121.4(4) ?
N2' C11' C12' 122.2(4) ?
C17' C12' C13' 118.7(5) ?
C17' C12' C11' 117.1(5) ?
C13' C12' C11' 123.7(5) ?
C14' C13' C12' 120.1(7) ?
C13' C14' C15' 120.8(7) ?
C14' C15' C16' 119.8(6) ?
C15' C16' C17' 121.4(7) ?
C16' C17' C12' 119.2(6) ?
C23' C18' C19' 120.5(6) ?
C23' C18' N2' 120.5(5) ?
C19' C18' N2' 119.0(5) ?
C18' C19' C20' 119.7(7) ?
C21' C20' C19' 118.6(7) ?
C22' C21' C20' 122.0(7) ?
C21' C22' C23' 118.8(7) ?
C18' C23' C22' 120.3(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O6 . 1.573(3) y
V1 O1 . 1.859(4) y
V1 O5 . 1.862(3) y
V1 O2 . 1.928(4) y
V1 N1 . 2.081(4) y
V1 O4 . 2.177(3) y
O1 C1 . 1.326(6) ?
O2 C9 . 1.294(7) ?
O3 C9 . 1.216(8) ?
O4 C11 . 1.246(6) ?
O5 N2 . 1.360(5) ?
N1 C7 . 1.267(7) ?
N1 C8 . 1.481(6) ?
N2 C11 . 1.339(6) ?
N2 C18 . 1.434(6) ?
C1 C2 . 1.387(9) ?
C1 C6 . 1.402(8) ?
C2 C3 . 1.363(10) ?
C3 C4 . 1.354(10) ?
C4 C5 . 1.383(10) ?
C5 C6 . 1.393(8) ?
C6 C7 . 1.441(8) ?
C8 C9 . 1.487(8) ?
C8 C10 . 1.523(10) ?
C11 C12 . 1.480(7) ?
C12 C17 . 1.377(8) ?
C12 C13 . 1.400(8) ?
C13 C14 . 1.365(8) ?
C14 C15 . 1.371(10) ?
C15 C16 . 1.373(10) ?
C16 C17 . 1.385(8) ?
C18 C19 . 1.372(8) ?
C18 C23 . 1.388(8) ?
C19 C20 . 1.373(8) ?
C20 C21 . 1.344(11) ?
C21 C22 . 1.382(13) ?
C22 C23 . 1.352(11) ?
V1' O6' . 1.589(3) y
V1' O5' . 1.860(4) y
V1' O1' . 1.872(4) y
V1' O2' . 1.949(4) y
V1' N1' . 2.062(4) y
V1' O4' . 2.165(3) y
O1' C1' . 1.313(6) ?
O2' C9' . 1.312(7) ?
O3' C9' . 1.185(8) ?
O4' C11' . 1.244(6) ?
O5' N2' . 1.369(5) ?
N1' C7' . 1.280(6) ?
N1' C8' . 1.466(6) ?
N2' C11' . 1.346(6) ?
N2' C18' . 1.431(6) ?
C1' C6' . 1.404(8) ?
C1' C2' . 1.405(8) ?
C2' C3' . 1.377(9) ?
C3' C4' . 1.381(10) ?
C4' C5' . 1.365(9) ?
C5' C6' . 1.410(8) ?
C6' C7' . 1.437(7) ?
C8' C10' . 1.501(8) ?
C8' C9' . 1.523(8) ?
C11' C12' . 1.470(7) ?
C12' C17' . 1.387(8) ?
C12' C13' . 1.409(9) ?
C13' C14' . 1.355(9) ?
C14' C15' . 1.360(10) ?
C15' C16' . 1.363(11) ?
C16' C17' . 1.374(8) ?
C18' C23' . 1.376(8) ?
C18' C19' . 1.376(9) ?
C19' C20' . 1.393(9) ?
C20' C21' . 1.375(12) ?
C21' C22' . 1.374(11) ?
C22' C23' . 1.378(9) ?
