#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007290.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_2007290
loop_
_publ_author_name
'Yang, G.-Y.'
'Gao, D.-W.'
'Chen, Y.'
'Xu, J.-Q.'
'Zeng, Q.-X.'
'Sun, H.-R.'
'Pei, Z.-W.'
'Su, Q.'
'Xing, Y.'
'Ling, Y.-H.'
'Jia, H.-Q.'
_publ_section_title
;
 [Ni(C~10~H~8~N~2~)~3~]~2~[V~4~O~12~].11H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              616
_journal_page_last               618
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni(C10 H8 N2)3]2 [V4 O12], 11H2 O'
_chemical_formula_sum            'C60 H70 N12 Ni2 O23 V4'
_chemical_formula_weight         1648.46
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.880(2)
_cell_length_b                   13.9180(10)
_cell_length_c                   23.829(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.73
_cell_measurement_theta_min      4.715
_cell_volume                     6984.3(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-Plus (Siemens, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w--2\q 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7528
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      'no measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.962
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment
;
All H atoms except those of water were
  refined and assigned U~iso~ = 0.08\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_obs         0.1016
_reflns_number_observed          4659
_reflns_number_total             6153
_reflns_observed_criterion       I>2sigma(I)
_[local]_cod_data_source_file    ta1193.cif
_[local]_cod_data_source_block   YANG-27
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_original_cell_volume        6984.30(10)
_cod_database_code               2007290
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ni 0.0298(2) 0.0289(2) 0.0250(2) -0.0003(2) 0.0072(2) -0.0002(2) Ni
V1 0.0343(3) 0.0332(3) 0.0277(3) -0.0015(2) 0.0042(2) -0.0061(2) V
V2 0.0383(3) 0.0337(3) 0.0257(3) -0.0021(2) 0.0082(2) -0.0016(2) V
O1 0.0349(14) 0.089(2) 0.054(2) -0.0033(15) -0.0001(12) -0.0064(14) O
O2 0.080(2) 0.0340(13) 0.0493(15) 0.0022(12) 0.0111(14) -0.0035(13) O
O3 0.048(2) 0.058(2) 0.062(2) 0.0123(14) 0.0094(13) 0.0101(13) O
O4 0.072(2) 0.053(2) 0.0320(12) -0.0080(11) 0.0175(12) -0.0010(14) O
O5 0.0506(15) 0.055(2) 0.0393(13) -0.0049(12) 0.0178(11) -0.0137(12) O
O6 0.059(2) 0.0405(13) 0.0365(13) -0.0076(10) 0.0136(12) -0.0118(12) O
N1 0.0325(14) 0.0324(14) 0.0288(13) -0.0002(11) 0.0093(11) 0.0032(11) N
N2 0.040(2) 0.0318(14) 0.0285(13) 0.0026(11) 0.0079(12) -0.0013(12) N
N3 0.0327(14) 0.0332(15) 0.0302(14) -0.0020(11) 0.0067(11) -0.0027(11) N
N4 0.0382(15) 0.0354(15) 0.0312(14) -0.0035(12) 0.0113(12) 0.0003(12) N
N5 0.0328(14) 0.0335(14) 0.0279(13) 0.0007(11) 0.0064(11) 0.0041(12) N
N6 0.0313(14) 0.0325(14) 0.0268(13) -0.0003(11) 0.0059(11) 0.0007(11) N
C1 0.049(2) 0.044(2) 0.033(2) 0.0021(15) 0.017(2) 0.001(2) C
C2 0.068(3) 0.059(2) 0.037(2) -0.004(2) 0.028(2) 0.003(2) C
C3 0.081(3) 0.052(2) 0.052(2) -0.015(2) 0.032(2) 0.012(2) C
C4 0.064(2) 0.041(2) 0.055(2) -0.010(2) 0.021(2) 0.009(2) C
C5 0.037(2) 0.031(2) 0.035(2) -0.0036(13) 0.0074(14) -0.0005(14) C
C6 0.037(2) 0.029(2) 0.034(2) -0.0007(14) 0.0023(14) -0.0027(14) C
C7 0.059(2) 0.035(2) 0.050(2) 0.006(2) 0.008(2) 0.010(2) C
C8 0.062(3) 0.044(2) 0.052(2) 0.017(2) 0.001(2) 0.004(2) C
C9 0.061(2) 0.051(2) 0.036(2) 0.014(2) 0.008(2) -0.006(2) C
C10 0.055(2) 0.046(2) 0.033(2) 0.004(2) 0.015(2) -0.002(2) C
C11 0.045(2) 0.044(2) 0.038(2) -0.007(2) 0.013(2) -0.005(2) C
C12 0.052(2) 0.050(2) 0.037(2) -0.005(2) 0.003(2) -0.013(2) C
C13 0.035(2) 0.048(2) 0.053(2) 0.008(2) 0.001(2) -0.010(2) C
C14 0.034(2) 0.050(2) 0.050(2) 0.002(2) 0.013(2) -0.004(2) C
C15 0.038(2) 0.031(2) 0.035(2) 0.0043(14) 0.0116(15) -0.0007(14) C
C16 0.037(2) 0.030(2) 0.036(2) 0.0034(14) 0.0130(14) 0.0045(14) C
C17 0.047(2) 0.052(2) 0.052(2) 0.000(2) 0.026(2) 0.000(2) C
C18 0.067(3) 0.067(3) 0.052(2) -0.008(2) 0.036(2) 0.003(2) C
C19 0.072(3) 0.059(2) 0.046(2) -0.016(2) 0.029(2) -0.003(2) C
C20 0.053(2) 0.050(2) 0.041(2) -0.014(2) 0.017(2) -0.008(2) C
C21 0.039(2) 0.044(2) 0.035(2) 0.005(2) 0.0012(15) 0.007(2) C
C22 0.051(2) 0.051(2) 0.040(2) 0.010(2) 0.002(2) 0.011(2) C
C23 0.064(3) 0.043(2) 0.053(2) 0.019(2) 0.015(2) 0.008(2) C
C24 0.048(2) 0.034(2) 0.044(2) 0.005(2) 0.011(2) -0.002(2) C
C25 0.032(2) 0.033(2) 0.032(2) -0.0021(13) 0.0117(13) 0.0029(14) C
C26 0.032(2) 0.034(2) 0.028(2) -0.0007(13) 0.0113(13) 0.0027(14) C
C27 0.042(2) 0.039(2) 0.034(2) -0.0062(14) 0.0106(15) -0.006(2) C
C28 0.041(2) 0.052(2) 0.034(2) -0.011(2) 0.0105(15) -0.010(2) C
C29 0.034(2) 0.058(2) 0.028(2) -0.006(2) 0.0031(14) -0.001(2) C
C30 0.036(2) 0.043(2) 0.034(2) 0.0022(15) 0.0038(14) 0.004(2) C
OW1 0.070(2) 0.125(3) 0.139(4) -0.010(3) 0.049(2) 0.001(2) O
OW2 0.147(4) 0.066(2) 0.079(2) -0.002(2) 0.056(2) -0.008(2) O
OW3 0.089(3) 0.060(2) 0.137(3) 0.007(2) 0.044(2) -0.011(2) O
OW4 0.075(2) 0.107(3) 0.072(2) 0.017(2) 0.027(2) 0.026(2) O
OW5 0.080(2) 0.058(2) 0.081(2) 0.014(2) 0.026(2) 0.005(2) O
OW6 0.086(3) 0.045(2) 0.057(2) 0.000 0.037(2) 0.000 O
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_type_symbol
Ni 0.16925(2) 0.46406(3) 0.26626(2) 0.02796(12) Uani d . 1 Ni
V1 0.0757(3) 1.12991(4) 0.50351(2) 0.03257(15) Uani d . 1 V
V2 0.03738(3) 0.93195(4) 0.42380(2) 0.03269(15) Uani d . 1 V
O1 0.15113(12) 1.1235(2) 0.53544(11) 0.0616(8) Uani d . 1 O
O2 0.05913(14) 1.2414(2) 0.48286(11) 0.0557(7) Uani d . 1 O
O3 0.09634(12) 0.8633(2) 0.45894(12) 0.0574(7) Uani d . 1 O
O4 0.02408(13) 0.9125(2) 0.35370(10) 0.0517(6) Uani d . 1 O
O5 -0.03207(11) 0.9043(2) 0.44605(10) 0.0473(6) Uani d . 1 O
O6 0.05479(12) 1.0561(2) 0.43892(10) 0.0454(6) Uani d . 1 O
N1 0.12319(12) 0.5412(2) 0.31785(11) 0.0310(6) Uani d . 1 N
N2 0.1442(2) 0.5910(2) 0.21775(10) 0.0338(6) Uani d . 1 N
N3 0.25870(12) 0.5172(2) 0.30818(11) 0.0324(6) Uani d . 1 N
N4 0.22366(13) 0.4107(2) 0.21224(11) 0.0346(6) Uani d . 1 N
N5 0.17890(12) 0.3378(2) 0.31580(10) 0.0318(6) Uani d . 1 N
N6 0.08916(12) 0.3871(2) 0.22130(10) 0.0306(6) Uani d . 1 N
C1 0.1150(2) 0.5132(2) 0.36911(14) 0.0407(8) Uani d . 1 C
H1 0.1297(2) 0.4529(2) 0.38341(14) 0.080 Uiso calc R 1 H
C2 0.0857(2) 0.5697(3) 0.4015(2) 0.0521(10) Uani d . 1 C
H2 0.0807(2) 0.5477(3) 0.4369(2) 0.080 Uiso calc R 1 H
C3 0.0640(2) 0.6586(3) 0.3810(2) 0.0589(11) Uani d . 1 C
H3 0.0438(2) 0.6977(3) 0.4021(2) 0.080 Uiso calc R 1 H
C4 0.0724(2) 0.6893(3) 0.3285(2) 0.0525(10) Uani d . 1 C
H4 0.0582(2) 0.7498(3) 0.3140(2) 0.080 Uiso calc R 1 H
C5 0.10215(15) 0.6291(2) 0.29766(13) 0.0347(7) Uani d . 1 C
C6 0.1135(2) 0.6568(2) 0.24160(13) 0.0349(7) Uani d . 1 C
C7 0.0937(2) 0.7432(2) 0.2143(2) 0.0495(9) Uani d . 1 C
H7 0.0729(2) 0.7878(2) 0.2315(2) 0.080 Uiso calc R 1 H
C8 0.1050(2) 0.7629(3) 0.1613(2) 0.0553(10) Uani d . 1 C
H8 0.0916(2) 0.8206(3) 0.1423(2) 0.080 Uiso calc R 1 H
C9 0.1363(2) 0.6960(3) 0.1369(2) 0.0506(9) Uani d . 1 C
H9 0.1449(2) 0.7077(3) 0.1013(2) 0.080 Uiso calc R 1 H
C10 0.1547(2) 0.6117(3) 0.16630(14) 0.0439(8) Uani d . 1 C
H10 0.1755(2) 0.5663(3) 0.14956(14) 0.080 Uiso calc R 1 H
C11 0.2744(2) 0.5658(2) 0.35851(15) 0.0420(8) Uani d . 1 C
H11 0.2424(2) 0.5830(2) 0.37546(15) 0.080 Uiso calc R 1 H
C12 0.3364(2) 0.5916(3) 0.38650(15) 0.0478(9) Uani d . 1 C
H12 0.3458(2) 0.6249(3) 0.42165(15) 0.080 Uiso calc R 1 H
C13 0.3835(2) 0.5669(3) 0.3612(2) 0.0475(9) Uani d . 1 C
H13 0.4256(2) 0.5828(3) 0.3790(2) 0.080 Uiso calc R 1 H
C14 0.3675(2) 0.5182(3) 0.3088(2) 0.0447(9) Uani d . 1 C
H14 0.3988(2) 0.5014(3) 0.2909(2) 0.080 Uiso calc R 1 H
C15 0.3051(2) 0.4943(2) 0.28300(14) 0.0342(7) Uani d . 1 C
C16 0.2844(2) 0.4407(2) 0.22731(14) 0.0341(7) Uani d . 1 C
C17 0.3241(2) 0.4224(3) 0.1918(2) 0.0477(9) Uani d . 1 C
H17 0.3659(2) 0.4439(3) 0.2027(2) 0.080 Uiso calc R 1 H
C18 0.3017(2) 0.3730(3) 0.1410(2) 0.0581(11) Uani d . 1 C
H18 0.3278(2) 0.3615(3) 0.1167(2) 0.080 Uiso calc R 1 H
C19 0.2399(2) 0.3404(3) 0.1260(2) 0.0566(10) Uani d . 1 C
H19 0.2239(2) 0.3055(3) 0.0919(2) 0.080 Uiso calc R 1 H
C20 0.2027(2) 0.3604(3) 0.16235(15) 0.0471(9) Uani d . 1 C
H20 0.1610(2) 0.3382(3) 0.15217(15) 0.080 Uiso calc R 1 H
C21 0.2220(2) 0.3203(3) 0.36687(14) 0.0413(8) Uani d . 1 C
H21 0.2534(2) 0.3659(3) 0.38130(14) 0.080 Uiso calc R 1 H
C22 0.2217(2) 0.2380(3) 0.39874(15) 0.0494(9) Uani d . 1 C
H22 0.2517(2) 0.2290(3) 0.43438(15) 0.080 Uiso calc R 1 H
C23 0.1758(2) 0.1687(3) 0.3766(2) 0.0535(10) Uani d . 1 C
H23 0.1745(2) 0.1123(3) 0.3972(2) 0.080 Uiso calc R 1 H
C24 0.1322(2) 0.1849(2) 0.32363(15) 0.0427(8) Uani d . 1 C
H24 0.1017(2) 0.1389(2) 0.30755(15) 0.080 Uiso calc R 1 H
C25 0.13451(14) 0.2705(2) 0.29465(13) 0.0319(7) Uani d . 1 C
C26 0.08730(14) 0.2955(2) 0.23851(12) 0.0309(7) Uani d . 1 C
C27 0.0453(2) 0.2295(2) 0.20596(13) 0.0382(8) Uani d . 1 C
H27 0.0444(2) 0.1668(2) 0.21919(13) 0.080 Uiso calc R 1 H
C28 0.0042(2) 0.2579(3) 0.15320(14) 0.0422(8) Uani d . 1 C
H28 -0.0234(2) 0.2140(3) 0.12981(14) 0.080 Uiso calc R 1 H
C29 0.0052(2) 0.3517(3) 0.13641(14) 0.0412(8) Uani d . 1 C
H29 -0.0225(2) 0.3730(3) 0.10175(14) 0.080 Uiso calc R 1 H
C30 0.0475(2) 0.4142(2) 0.17142(13) 0.0385(8) Uani d . 1 C
H30 0.0473(2) 0.4781(2) 0.15996(13) 0.080 Uiso calc R 1 H
OW1 0.2501(2) 1.0295(3) 0.5062(2) 0.1075(13) Uani d . 1 O
OW2 0.0599(2) 0.4843(2) 0.0411(2) 0.0924(12) Uani d . 1 O
OW3 0.1405(2) 1.3939(2) 0.5029(2) 0.0925(11) Uani d . 1 O
OW4 0.2241(2) 0.8370(3) 0.50895(14) 0.0835(10) Uani d . 1 O
OW5 -0.07190(15) 1.2835(2) 0.46639(14) 0.0721(8) Uani d . 1 O
OW6 0 1.0125(3) 0.25000 0.0593(10) Uani d S 1 O
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
N3 Ni N6 . . 168.80(10) yes
N3 Ni N1 . . 94.37(10) yes
N6 Ni N1 . . 95.40(10) yes
N3 Ni N5 . . 95.15(10) yes
N6 Ni N5 . . 78.53(10) yes
N1 Ni N5 . . 95.21(10) yes
N3 Ni N2 . . 92.07(10) yes
N6 Ni N2 . . 95.27(10) yes
N1 Ni N2 . . 78.21(10) yes
N5 Ni N2 . . 170.60(10) yes
N3 Ni N4 . . 78.74(10) yes
N6 Ni N4 . . 92.31(10) yes
N1 Ni N4 . . 169.35(10) yes
N5 Ni N4 . . 93.51(10) yes
N2 Ni N4 . . 93.80(10) yes
O1 V1 O2 . . 107.92(15) yes
O1 V1 O5 . 5_576 109.31(13) yes
O2 V1 O5 . 5_576 109.75(13) yes
O1 V1 O6 . . 111.07(14) yes
O2 V1 O6 . . 107.40(12) yes
O5 V1 O6 5_576 . 111.30(11) yes
O4 V2 O3 . . 108.75(14) yes
O4 V2 O5 . . 109.73(12) yes
O3 V2 O5 . . 109.75(13) yes
O4 V2 O6 . . 109.60(12) yes
O3 V2 O6 . . 111.43(13) yes
O5 V2 O6 . . 107.56(12) yes
V2 O5 V1 . 5_576 155.6(2) yes
V2 O6 V1 . . 135.64(14) yes
C1 N1 C5 . . 118.2(3) yes
C1 N1 Ni . . 126.4(2) no
C5 N1 Ni . . 115.4(2) no
C10 N2 C6 . . 118.0(3) no
C10 N2 Ni . . 127.0(2) no
C6 N2 Ni . . 115.1(2) no
C11 N3 C15 . . 118.4(3) no
C11 N3 Ni . . 126.2(2) no
C15 N3 Ni . . 115.2(2) no
C20 N4 C16 . . 118.1(3) no
C20 N4 Ni . . 127.4(2) no
C16 N4 Ni . . 114.0(2) no
C25 N5 C21 . . 118.1(3) no
C25 N5 Ni . . 114.9(2) no
C21 N5 Ni . . 127.0(2) no
C30 N6 C26 . . 117.9(3) no
C30 N6 Ni . . 125.8(2) no
C26 N6 Ni . . 114.9(2) no
N1 C1 C2 . . 122.9(3) yes
C3 C2 C1 . . 119.1(3) yes
C2 C3 C4 . . 119.0(3) yes
C3 C4 C5 . . 119.3(4) yes
N1 C5 C4 . . 121.5(3) yes
N1 C5 C6 . . 115.8(3) yes
C4 C5 C6 . . 122.7(3) yes
N2 C6 C7 . . 121.4(3) no
N2 C6 C5 . . 115.5(3) no
C7 C6 C5 . . 123.2(3) no
C8 C7 C6 . . 119.6(4) no
C9 C8 C7 . . 119.1(3) no
C10 C9 C8 . . 118.3(3) no
N2 C10 C9 . . 123.6(3) no
N3 C11 C12 . . 122.8(3) no
C13 C12 C11 . . 118.5(3) no
C12 C13 C14 . . 118.9(3) no
C13 C14 C15 . . 120.1(3) no
N3 C15 C14 . . 121.2(3) no
N3 C15 C16 . . 115.7(3) no
C14 C15 C16 . . 123.1(3) no
N4 C16 C17 . . 121.0(3) no
N4 C16 C15 . . 115.8(3) no
C17 C16 C15 . . 123.2(3) no
C18 C17 C16 . . 119.9(4) no
C17 C18 C19 . . 119.2(3) no
C20 C19 C18 . . 118.6(4) no
N4 C20 C19 . . 123.0(3) no
N5 C21 C22 . . 123.0(3) no
C21 C22 C23 . . 118.6(3) no
C24 C23 C22 . . 118.9(3) no
C23 C24 C25 . . 119.2(3) no
N5 C25 C24 . . 122.2(3) no
N5 C25 C26 . . 115.3(3) no
C24 C25 C26 . . 122.6(3) no
N6 C26 C27 . . 122.1(3) no
N6 C26 C25 . . 115.1(3) no
C27 C26 C25 . . 122.8(3) no
C26 C27 C28 . . 119.2(3) no
C29 C28 C27 . . 118.6(3) no
C28 C29 C30 . . 119.2(3) no
N6 C30 C29 . . 123.0(3) no
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
Ni N3 . 2.077(3) yes
Ni N6 . 2.085(2) yes
Ni N1 . 2.086(2) yes
Ni N5 . 2.095(3) yes
Ni N2 . 2.101(3) yes
Ni N4 . 2.112(2) yes
V1 O1 . 1.621(2) yes
V1 O2 . 1.638(2) yes
V1 O5 5_576 1.790(2) yes
V1 O6 . 1.803(2) yes
V2 O4 . 1.638(2) yes
V2 O3 . 1.641(3) yes
V2 O5 . 1.782(2) yes
V2 O6 . 1.784(2) yes
O5 V1 5_576 1.790(2) yes
N1 C1 . 1.340(4) yes
N1 C5 . 1.349(4) yes
N2 C10 . 1.338(4) yes
N2 C6 . 1.349(4) yes
N3 C11 . 1.338(4) no
N3 C15 . 1.350(4) no
N4 C20 . 1.348(4) no
N4 C16 . 1.345(4) no
N5 C25 . 1.345(4) no
N5 C21 . 1.344(4) no
N6 C30 . 1.340(4) no
N6 C26 . 1.344(4) no
C1 C2 . 1.376(5) yes
C2 C3 . 1.367(5) yes
C3 C4 . 1.382(5) yes
C4 C5 . 1.388(5) yes
C5 C6 . 1.474(4) yes
C6 C7 . 1.380(5) yes
C7 C8 . 1.379(5) yes
C8 C9 . 1.375(5) yes
C9 C10 . 1.370(5) yes
C11 C12 . 1.386(5) no
C12 C13 . 1.373(5) no
C13 C14 . 1.380(5) no
C14 C15 . 1.377(5) no
C15 C16 . 1.482(4) no
C16 C17 . 1.391(4) no
C17 C18 . 1.364(5) no
C18 C19 . 1.377(6) no
C19 C20 . 1.369(5) no
C21 C22 . 1.375(5) no
C22 C23 . 1.389(5) no
C23 C24 . 1.379(5) no
C24 C25 . 1.384(4) no
C25 C26 . 1.493(4) no
C26 C27 . 1.380(4) no
C27 C28 . 1.390(5) no
C28 C29 . 1.368(5) no
C29 C30 . 1.376(5) no
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
_geom_torsion_publ_flag
O4 V2 O5 V1 . 5_576 155.2(4) no
O3 V2 O5 V1 . 5_576 35.7(4) no
O6 V2 O5 V1 . 5_576 -85.7(4) no
O4 V2 O6 V1 . . -178.2(2) no
O3 V2 O6 V1 . . -57.7(2) no
O5 V2 O6 V1 . . 62.6(2) no
O1 V1 O6 V2 . . 82.8(2) no
O2 V1 O6 V2 . . -159.4(2) no
O5 V1 O6 V2 5_576 . -39.2(2) no
N3 Ni N1 C1 . . -87.3(3) no
N6 Ni N1 C1 . . 87.2(3) no
N5 Ni N1 C1 . . 8.3(3) no
N2 Ni N1 C1 . . -178.5(3) no
N4 Ni N1 C1 . . -136.5(5) no
N3 Ni N1 C5 . . 90.1(2) no
N6 Ni N1 C5 . . -95.4(2) no
N5 Ni N1 C5 . . -174.3(2) no
N2 Ni N1 C5 . . -1.1(2) no
N4 Ni N1 C5 . . 40.9(6) no
N3 Ni N2 C10 . . 87.8(3) no
N6 Ni N2 C10 . . -83.7(3) no
N1 Ni N2 C10 . . -178.1(3) no
N5 Ni N2 C10 . . -132.0(6) no
N4 Ni N2 C10 . . 9.0(3) no
N3 Ni N2 C6 . . -93.4(2) no
N6 Ni N2 C6 . . 95.1(2) no
N1 Ni N2 C6 . . 0.7(2) no
N5 Ni N2 C6 . . 46.8(7) no
N4 Ni N2 C6 . . -172.2(2) no
N6 Ni N3 C11 . . -138.2(5) no
N1 Ni N3 C11 . . 12.5(3) no
N5 Ni N3 C11 . . -83.1(3) no
N2 Ni N3 C11 . . 90.9(3) no
N4 Ni N3 C11 . . -175.7(3) no
N6 Ni N3 C15 . . 37.6(6) no
N1 Ni N3 C15 . . -171.7(2) no
N5 Ni N3 C15 . . 92.6(2) no
N2 Ni N3 C15 . . -93.4(2) no
N4 Ni N3 C15 . . 0.1(2) no
N3 Ni N4 C20 . . -176.7(3) no
N6 Ni N4 C20 . . 10.1(3) no
N1 Ni N4 C20 . . -126.4(5) no
N5 Ni N4 C20 . . 88.7(3) no
N2 Ni N4 C20 . . -85.4(3) no
N3 Ni N4 C16 . . -4.5(2) no
N6 Ni N4 C16 . . -177.7(2) no
N1 Ni N4 C16 . . 45.8(6) no
N5 Ni N4 C16 . . -99.1(2) no
N2 Ni N4 C16 . . 86.8(2) no
N3 Ni N5 C25 . . -167.1(2) no
N6 Ni N5 C25 . . 3.6(2) no
N1 Ni N5 C25 . . 98.0(2) no
N2 Ni N5 C25 . . 52.9(7) no
N4 Ni N5 C25 . . -88.1(2) no
N3 Ni N5 C21 . . 16.7(3) no
N6 Ni N5 C21 . . -172.7(3) no
N1 Ni N5 C21 . . -78.2(3) no
N2 Ni N5 C21 . . -123.4(6) no
N4 Ni N5 C21 . . 95.7(3) no
N3 Ni N6 C30 . . -119.2(5) no
N1 Ni N6 C30 . . 90.2(3) no
N5 Ni N6 C30 . . -175.6(3) no
N2 Ni N6 C30 . . 11.5(3) no
N4 Ni N6 C30 . . -82.5(3) no
N3 Ni N6 C26 . . 47.2(6) no
N1 Ni N6 C26 . . -103.4(2) no
N5 Ni N6 C26 . . -9.2(2) no
N2 Ni N6 C26 . . 177.9(2) no
N4 Ni N6 C26 . . 83.9(2) no
C5 N1 C1 C2 . . 0.5(5) no
Ni N1 C1 C2 . . 177.9(3) no
N1 C1 C2 C3 . . -0.1(6) no
C1 C2 C3 C4 . . -0.4(6) no
C2 C3 C4 C5 . . 0.5(6) no
C1 N1 C5 C4 . . -0.4(5) no
Ni N1 C5 C4 . . -178.0(3) no
C1 N1 C5 C6 . . 179.0(3) no
Ni N1 C5 C6 . . 1.3(3) no
C3 C4 C5 N1 . . -0.1(6) no
C3 C4 C5 C6 . . -179.4(3) no
C10 N2 C6 C7 . . -0.6(5) no
Ni N2 C6 C7 . . -179.5(3) no
C10 N2 C6 C5 . . 178.7(3) no
Ni N2 C6 C5 . . -0.2(3) no
N1 C5 C6 N2 . . -0.8(4) no
C4 C5 C6 N2 . . 178.6(3) no
N1 C5 C6 C7 . . 178.5(3) no
C4 C5 C6 C7 . . -2.1(5) no
N2 C6 C7 C8 . . 0.5(5) no
C5 C6 C7 C8 . . -178.7(3) no
C6 C7 C8 C9 . . -0.5(6) no
C7 C8 C9 C10 . . 0.5(6) no
C6 N2 C10 C9 . . 0.6(5) no
Ni N2 C10 C9 . . 179.4(3) no
C8 C9 C10 N2 . . -0.6(6) no
C15 N3 C11 C12 . . -1.5(5) no
Ni N3 C11 C12 . . 174.1(3) no
N3 C11 C12 C13 . . 0.6(6) no
C11 C12 C13 C14 . . 0.5(5) no
C12 C13 C14 C15 . . -0.6(5) no
C11 N3 C15 C14 . . 1.4(5) no
Ni N3 C15 C14 . . -174.7(2) no
C11 N3 C15 C16 . . -179.8(3) no
Ni N3 C15 C16 . . 4.1(3) no
C13 C14 C15 N3 . . -0.4(5) no
C13 C14 C15 C16 . . -179.0(3) no
C20 N4 C16 C17 . . 1.5(5) no
Ni N4 C16 C17 . . -171.5(3) no
C20 N4 C16 C15 . . -179.1(3) no
Ni N4 C16 C15 . . 8.0(3) no
N3 C15 C16 N4 . . -8.1(4) no
C14 C15 C16 N4 . . 170.6(3) no
N3 C15 C16 C17 . . 171.3(3) no
C14 C15 C16 C17 . . -10.0(5) no
N4 C16 C17 C18 . . -0.3(5) no
C15 C16 C17 C18 . . -179.7(3) no
C16 C17 C18 C19 . . -1.1(6) no
C17 C18 C19 C20 . . 1.2(6) no
C16 N4 C20 C19 . . -1.4(5) no
Ni N4 C20 C19 . . 170.5(3) no
C18 C19 C20 N4 . . 0.1(6) no
C25 N5 C21 C22 . . -1.4(5) no
Ni N5 C21 C22 . . 174.7(3) no
N5 C21 C22 C23 . . 1.5(6) no
C21 C22 C23 C24 . . 0.0(6) no
C22 C23 C24 C25 . . -1.5(6) no
C21 N5 C25 C24 . . -0.2(4) no
Ni N5 C25 C24 . . -176.8(2) no
C21 N5 C25 C26 . . 178.7(3) no
Ni N5 C25 C26 . . 2.0(3) no
C23 C24 C25 N5 . . 1.6(5) no
C23 C24 C25 C26 . . -177.1(3) no
C30 N6 C26 C27 . . 1.4(4) no
Ni N6 C26 C27 . . -166.2(2) no
C30 N6 C26 C25 . . -179.5(3) no
Ni N6 C26 C25 . . 13.0(3) no
N5 C25 C26 N6 . . -10.0(4) no
C24 C25 C26 N6 . . 168.8(3) no
N5 C25 C26 C27 . . 169.1(3) no
C24 C25 C26 C27 . . -12.1(5) no
N6 C26 C27 C28 . . 1.1(5) no
C25 C26 C27 C28 . . -177.9(3) no
C26 C27 C28 C29 . . -2.6(5) no
C27 C28 C29 C30 . . 1.5(5) no
C26 N6 C30 C29 . . -2.6(5) no
Ni N6 C30 C29 . . 163.5(3) no
C28 C29 C30 N6 . . 1.1(5) no