#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509471.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509471
loop_
_publ_author_name
'Khan, M. Ishaque'
'Nome, Renata C.'
'Deb, Sangita'
'McNeely, James H.'
'Cage, Brant'
'Doedens, Robert J.'
_publ_section_title
;
 Inorganic−Organic Hybrid Materials with Novel Framework
 Structures: Synthesis, Structure, and Magnetic Properties of
 [Ni(py)4]2V10O29and [Ni2(py)5(H2O)3]V4O12
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2848
_journal_paper_doi               10.1021/cg9001237
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C40 H40 N8 Ni2 O14.5 V5'
_chemical_formula_weight         1236.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.31(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.306(11)
_cell_length_b                   26.46(3)
_cell_length_c                   16.820(17)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.09
_cell_volume                     4804(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '20s frames at 0.3 deg omega increments'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50476
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   'semi-empirical from equivalents'
_exptl_absorpt_process_details   'computed via SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0521
_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)+(0.05P)²+17.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                9674
_reflns_number_total             11845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9001237sup2.cif
_cod_data_source_block           isk136
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4804(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C40 H40 N8 Ni2 O14.50 V5'
_cod_database_code               4509471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.22211(4) 0.134638(18) 0.13573(3) 0.01237(11) Uani 1 1 d .
Ni2 Ni 0.74227(4) 0.358848(18) 0.17476(3) 0.01276(11) Uani 1 1 d .
V1 V 0.20813(5) 0.27213(2) 0.14423(4) 0.01315(13) Uani 1 1 d .
V2 V 1.07594(6) 0.34730(3) 0.25602(4) 0.01377(14) Uani 1 1 d .
V3 V 0.26970(5) 0.44647(2) 0.23023(4) 0.01226(13) Uani 1 1 d .
V4 V 0.40224(5) 0.36440(2) 0.11944(4) 0.01199(13) Uani 1 1 d .
V5 V 0.14562(6) 0.00097(2) 0.08161(4) 0.01324(13) Uani 1 1 d .
O1 O 0.2396(2) 0.21029(10) 0.15446(17) 0.0170(6) Uani 1 1 d .
O2 O 0.1901(2) 0.05968(10) 0.11102(17) 0.0163(5) Uani 1 1 d .
O3 O 0.9281(2) 0.35249(11) 0.20058(17) 0.0171(6) Uani 1 1 d .
O4 O 0.5553(2) 0.36285(10) 0.14658(18) 0.0172(6) Uani 1 1 d .
O5 O 1.1465(3) 0.29227(11) 0.22687(19) 0.0207(6) Uani 1 1 d .
O6 O 0.3494(3) 0.30657(11) 0.1527(2) 0.0226(6) Uani 1 1 d .
O7 O 1.1608(3) 0.40364(12) 0.2441(2) 0.0272(7) Uani 1 1 d .
O8 O 0.3558(3) 0.41851(11) 0.17053(18) 0.0213(6) Uani 1 1 d .
O9 O 0.1319(2) -0.03334(11) 0.17284(17) 0.0171(6) Uani 1 1 d .
O10 O 0.0000 0.0000 0.0000 0.0249(9) Uani 1 2 d S
O11 O 0.1076(3) 0.28277(12) 0.05484(19) 0.0267(7) Uani 1 1 d .
O12 O 1.0850(3) 0.34169(13) 0.35307(19) 0.0244(6) Uani 1 1 d .
O13 O 0.1982(3) 0.49483(12) 0.18161(19) 0.0243(6) Uani 1 1 d .
O14 O 0.3486(3) 0.37119(12) 0.01898(18) 0.0214(6) Uani 1 1 d .
O15 O 0.2526(3) -0.02529(12) 0.04959(19) 0.0247(6) Uani 1 1 d .
N1 N 0.3687(3) 0.13401(13) 0.0791(2) 0.0168(7) Uani 1 1 d .
N2 N 0.0871(3) 0.14800(12) 0.0228(2) 0.0146(6) Uani 1 1 d .
N3 N 0.3592(3) 0.12201(13) 0.2500(2) 0.0162(6) Uani 1 1 d .
N4 N 0.0878(3) 0.13084(12) 0.2011(2) 0.0162(6) Uani 1 1 d .
N5 N 0.7236(3) 0.31098(13) 0.0720(2) 0.0167(7) Uani 1 1 d .
N6 N 0.7378(3) 0.29808(13) 0.2554(2) 0.0162(6) Uani 1 1 d .
N7 N 0.7623(3) 0.41293(13) 0.2699(2) 0.0171(7) Uani 1 1 d .
N8 N 0.7442(3) 0.42055(13) 0.0949(2) 0.0166(6) Uani 1 1 d .
C1 C 0.3959(4) 0.09233(17) 0.0425(3) 0.0218(8) Uani 1 1 d .
H1 H 0.3431 0.0646 0.0359 0.026 Uiso 1 1 calc R
C2 C 0.4991(4) 0.08859(18) 0.0142(3) 0.0248(9) Uani 1 1 d .
H2 H 0.5152 0.0589 -0.0103 0.030 Uiso 1 1 calc R
C3 C 0.5776(4) 0.12967(18) 0.0228(3) 0.0247(9) Uani 1 1 d .
H3 H 0.6474 0.1282 0.0044 0.030 Uiso 1 1 calc R
C4 C 0.5496(4) 0.17316(18) 0.0597(3) 0.0249(9) Uani 1 1 d .
H4 H 0.6000 0.2016 0.0659 0.030 Uiso 1 1 calc R
C5 C 0.4451(4) 0.17377(16) 0.0874(3) 0.0204(8) Uani 1 1 d .
H5 H 0.4276 0.2029 0.1126 0.025 Uiso 1 1 calc R
C6 C -0.0237(3) 0.12430(14) 0.0011(2) 0.0149(7) Uani 1 1 d .
H6 H -0.0402 0.1016 0.0387 0.018 Uiso 1 1 calc R
C7 C -0.1139(4) 0.13206(15) -0.0739(3) 0.0188(8) Uani 1 1 d .
H7 H -0.1900 0.1157 -0.0859 0.023 Uiso 1 1 calc R
C8 C -0.0879(4) 0.16492(16) -0.1311(2) 0.0190(8) Uani 1 1 d .
H8 H -0.1454 0.1703 -0.1829 0.023 Uiso 1 1 calc R
C9 C 0.0253(4) 0.18950(16) -0.1095(3) 0.0201(8) Uani 1 1 d .
H9 H 0.0449 0.2118 -0.1464 0.024 Uiso 1 1 calc R
C10 C 0.1090(4) 0.18034(15) -0.0320(2) 0.0175(8) Uani 1 1 d .
H10 H 0.1840 0.1976 -0.0175 0.021 Uiso 1 1 calc R
C11 C 0.4373(4) 0.08269(16) 0.2611(3) 0.0211(8) Uani 1 1 d .
H11 H 0.4259 0.0590 0.2187 0.025 Uiso 1 1 calc R
C12 C 0.5347(4) 0.07595(19) 0.3338(3) 0.0280(10) Uani 1 1 d .
H12 H 0.5883 0.0486 0.3391 0.034 Uiso 1 1 calc R
C13 C 0.5508(4) 0.1103(2) 0.3977(3) 0.0304(10) Uani 1 1 d .
H13 H 0.6156 0.1067 0.4466 0.036 Uiso 1 1 calc R
C14 C 0.4687(4) 0.15040(19) 0.3879(3) 0.0277(10) Uani 1 1 d .
H14 H 0.4768 0.1739 0.4303 0.033 Uiso 1 1 calc R
C15 C 0.3745(4) 0.15469(17) 0.3136(3) 0.0217(8) Uani 1 1 d .
H15 H 0.3191 0.1814 0.3074 0.026 Uiso 1 1 calc R
C16 C -0.0038(4) 0.16509(16) 0.1886(3) 0.0220(8) Uani 1 1 d .
H16 H -0.0025 0.1931 0.1554 0.026 Uiso 1 1 calc R
C17 C -0.0997(4) 0.1603(2) 0.2234(3) 0.0328(11) Uani 1 1 d .
H17 H -0.1615 0.1848 0.2137 0.039 Uiso 1 1 calc R
C18 C -0.1027(5) 0.1189(2) 0.2725(4) 0.0413(13) Uani 1 1 d .
H18 H -0.1669 0.1147 0.2960 0.050 Uiso 1 1 calc R
C19 C -0.0079(5) 0.0837(2) 0.2862(4) 0.0366(12) Uani 1 1 d .
H19 H -0.0069 0.0556 0.3198 0.044 Uiso 1 1 calc R
C20 C 0.0853(4) 0.09083(17) 0.2491(3) 0.0239(9) Uani 1 1 d .
H20 H 0.1482 0.0669 0.2579 0.029 Uiso 1 1 calc R
C21 C 0.6315(4) 0.31751(16) 0.0006(3) 0.0205(8) Uani 1 1 d .
H21 H 0.5678 0.3398 0.0005 0.025 Uiso 1 1 calc R
C22 C 0.6270(4) 0.29269(18) -0.0724(3) 0.0242(9) Uani 1 1 d .
H22 H 0.5621 0.2986 -0.1206 0.029 Uiso 1 1 calc R
C23 C 0.7204(4) 0.25881(17) -0.0732(3) 0.0243(9) Uani 1 1 d .
H23 H 0.7187 0.2412 -0.1214 0.029 Uiso 1 1 calc R
C24 C 0.8159(4) 0.25197(17) -0.0003(3) 0.0238(9) Uani 1 1 d .
H24 H 0.8806 0.2299 0.0010 0.029 Uiso 1 1 calc R
C25 C 0.8144(4) 0.27822(15) 0.0704(3) 0.0181(8) Uani 1 1 d .
H25 H 0.8788 0.2731 0.1190 0.022 Uiso 1 1 calc R
C26 C 0.8211(3) 0.29457(16) 0.3315(2) 0.0181(8) Uani 1 1 d .
H26 H 0.8790 0.3203 0.3490 0.022 Uiso 1 1 calc R
C27 C 0.8242(4) 0.25430(17) 0.3848(3) 0.0211(8) Uani 1 1 d .
H27 H 0.8830 0.2532 0.4369 0.025 Uiso 1 1 calc R
C28 C 0.7384(4) 0.21569(16) 0.3593(3) 0.0213(8) Uani 1 1 d .
H28 H 0.7390 0.1881 0.3937 0.026 Uiso 1 1 calc R
C29 C 0.6513(4) 0.21897(16) 0.2811(3) 0.0204(8) Uani 1 1 d .
H29 H 0.5923 0.1938 0.2624 0.024 Uiso 1 1 calc R
C30 C 0.6543(3) 0.26069(15) 0.2315(2) 0.0164(7) Uani 1 1 d .
H30 H 0.5958 0.2628 0.1794 0.020 Uiso 1 1 calc R
C31 C 0.8521(4) 0.44801(16) 0.2832(3) 0.0211(8) Uani 1 1 d .
H31 H 0.9144 0.4437 0.2580 0.025 Uiso 1 1 calc R
C32 C 0.8562(4) 0.49002(18) 0.3324(3) 0.0260(9) Uani 1 1 d .
H32 H 0.9199 0.5135 0.3401 0.031 Uiso 1 1 calc R
C33 C 0.7637(4) 0.49668(18) 0.3702(3) 0.0273(9) Uani 1 1 d .
H33 H 0.7636 0.5248 0.4034 0.033 Uiso 1 1 calc R
C34 C 0.6712(4) 0.46039(19) 0.3572(3) 0.0280(10) Uani 1 1 d .
H34 H 0.6081 0.4637 0.3819 0.034 Uiso 1 1 calc R
C35 C 0.6741(4) 0.41952(17) 0.3075(3) 0.0219(8) Uani 1 1 d .
H35 H 0.6121 0.3953 0.2995 0.026 Uiso 1 1 calc R
C36 C 0.6666(4) 0.45986(16) 0.0891(3) 0.0216(8) Uani 1 1 d .
H36 H 0.6098 0.4588 0.1193 0.026 Uiso 1 1 calc R
C37 C 0.6676(4) 0.50182(17) 0.0401(3) 0.0255(9) Uani 1 1 d .
H37 H 0.6145 0.5289 0.0388 0.031 Uiso 1 1 calc R
C38 C 0.7495(4) 0.50264(17) -0.0071(3) 0.0264(9) Uani 1 1 d .
H38 H 0.7508 0.5298 -0.0419 0.032 Uiso 1 1 calc R
C39 C 0.8294(5) 0.46215(18) -0.0013(3) 0.0282(10) Uani 1 1 d .
H39 H 0.8863 0.4620 -0.0314 0.034 Uiso 1 1 calc R
C40 C 0.8233(4) 0.42207(17) 0.0500(3) 0.0222(8) Uani 1 1 d .
H40 H 0.8768 0.3949 0.0533 0.027 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O2 175.32(11) . .
O1 Ni1 N2 89.16(12) . .
O2 Ni1 N2 86.65(12) . .
O1 Ni1 N3 90.20(12) . .
O2 Ni1 N3 93.99(12) . .
N2 Ni1 N3 179.35(13) . .
O1 Ni1 N4 91.03(12) . .
O2 Ni1 N4 87.05(12) . .
N2 Ni1 N4 92.13(13) . .
N3 Ni1 N4 88.00(13) . .
O1 Ni1 N1 91.38(12) . .
O2 Ni1 N1 90.90(12) . .
N2 Ni1 N1 92.84(13) . .
N3 Ni1 N1 87.05(12) . .
N4 Ni1 N1 174.51(13) . .
O3 Ni2 O4 177.95(12) . .
O3 Ni2 N5 88.31(12) . .
O4 Ni2 N5 89.80(12) . .
O3 Ni2 N7 91.33(12) . .
O4 Ni2 N7 90.63(12) . .
N5 Ni2 N7 174.25(13) . .
O3 Ni2 N6 91.17(12) . .
O4 Ni2 N6 88.14(12) . .
N5 Ni2 N6 93.05(13) . .
N7 Ni2 N6 92.69(13) . .
O3 Ni2 N8 89.67(12) . .
O4 Ni2 N8 91.05(12) . .
N5 Ni2 N8 87.74(13) . .
N7 Ni2 N8 86.53(13) . .
N6 Ni2 N8 178.87(13) . .
O11 V1 O1 109.58(15) . .
O11 V1 O6 110.22(16) . .
O1 V1 O6 109.22(14) . .
O11 V1 O5 109.75(16) . 1_455
O1 V1 O5 109.13(14) . 1_455
O6 V1 O5 108.92(14) . 1_455
O12 V2 O3 109.04(15) . .
O12 V2 O5 107.60(15) . .
O3 V2 O5 111.63(14) . .
O12 V2 O7 108.12(16) . .
O3 V2 O7 110.30(15) . .
O5 V2 O7 110.05(15) . .
O13 V3 O7 108.61(16) . 1_455
O13 V3 O8 109.02(15) . .
O7 V3 O8 109.70(15) 1_455 .
O13 V3 O9 108.31(15) . 2
O7 V3 O9 110.53(15) 1_455 2
O8 V3 O9 110.62(13) . 2
O14 V4 O4 109.02(15) . .
O14 V4 O6 111.25(15) . .
O4 V4 O6 108.15(14) . .
O14 V4 O8 109.38(15) . .
O4 V4 O8 108.26(14) . .
O6 V4 O8 110.70(15) . .
O15 V5 O2 108.06(15) . .
O15 V5 O10 110.12(12) . .
O2 V5 O10 111.51(10) . .
O15 V5 O9 108.93(14) . .
O2 V5 O9 107.93(13) . .
O10 V5 O9 110.23(9) . .
V1 O1 Ni1 160.44(17) . .
V5 O2 Ni1 172.12(17) . .
V2 O3 Ni2 159.40(18) . .
V4 O4 Ni2 177.15(19) . .
V2 O5 V1 138.72(18) . 1_655
V4 O6 V1 140.83(18) . .
V3 O7 V2 165.5(2) 1_655 .
V3 O8 V4 152.31(19) . .
V3 O9 V5 137.69(16) 2_545 .
V5 O10 V5 180.0 . 3
C1 N1 C5 117.6(4) . .
C1 N1 Ni1 121.5(3) . .
C5 N1 Ni1 120.4(3) . .
C10 N2 C6 117.3(3) . .
C10 N2 Ni1 120.2(3) . .
C6 N2 Ni1 122.5(3) . .
C11 N3 C15 117.6(4) . .
C11 N3 Ni1 121.7(3) . .
C15 N3 Ni1 120.6(3) . .
C20 N4 C16 118.3(4) . .
C20 N4 Ni1 119.8(3) . .
C16 N4 Ni1 121.6(3) . .
C21 N5 C25 117.1(4) . .
C21 N5 Ni2 121.2(3) . .
C25 N5 Ni2 120.9(3) . .
C30 N6 C26 117.6(3) . .
C30 N6 Ni2 121.2(3) . .
C26 N6 Ni2 121.2(3) . .
C35 N7 C31 117.5(4) . .
C35 N7 Ni2 121.3(3) . .
C31 N7 Ni2 120.0(3) . .
C40 N8 C36 118.0(4) . .
C40 N8 Ni2 121.2(3) . .
C36 N8 Ni2 120.8(3) . .
N1 C1 C2 123.1(4) . .
C3 C2 C1 119.1(4) . .
C2 C3 C4 118.3(4) . .
C3 C4 C5 119.2(4) . .
N1 C5 C4 122.7(4) . .
N2 C6 C7 123.4(4) . .
C6 C7 C8 118.3(4) . .
C9 C8 C7 118.7(4) . .
C8 C9 C10 118.9(4) . .
N2 C10 C9 123.2(4) . .
N3 C11 C12 122.6(4) . .
C13 C12 C11 119.1(4) . .
C12 C13 C14 118.9(4) . .
C15 C14 C13 118.6(4) . .
N3 C15 C14 123.2(4) . .
N4 C16 C17 122.5(4) . .
C18 C17 C16 119.3(4) . .
C17 C18 C19 118.6(4) . .
C18 C19 C20 119.0(5) . .
N4 C20 C19 122.4(4) . .
N5 C21 C22 123.1(4) . .
C21 C22 C23 119.2(4) . .
C24 C23 C22 118.2(4) . .
C25 C24 C23 119.3(4) . .
N5 C25 C24 123.0(4) . .
N6 C26 C27 122.9(4) . .
C28 C27 C26 119.1(4) . .
C27 C28 C29 118.7(4) . .
C30 C29 C28 118.7(4) . .
N6 C30 C29 123.1(4) . .
N7 C31 C32 123.0(4) . .
C31 C32 C33 118.9(4) . .
C32 C33 C34 118.4(4) . .
C35 C34 C33 119.1(4) . .
N7 C35 C34 123.1(4) . .
N8 C36 C37 122.9(4) . .
C36 C37 C38 118.5(4) . .
C39 C38 C37 118.7(4) . .
C40 C39 C38 119.0(4) . .
N8 C40 C39 122.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.027(3) .
Ni1 O2 2.037(3) .
Ni1 N2 2.083(3) .
Ni1 N3 2.107(3) .
Ni1 N4 2.125(3) .
Ni1 N1 2.143(3) .
Ni2 O3 2.022(3) .
Ni2 O4 2.027(3) .
Ni2 N5 2.101(3) .
Ni2 N7 2.108(3) .
Ni2 N6 2.113(3) .
Ni2 N8 2.119(3) .
V1 O11 1.617(3) .
V1 O1 1.672(3) .
V1 O6 1.807(3) .
V1 O5 1.810(3) 1_455
V2 O12 1.612(3) .
V2 O3 1.660(3) .
V2 O5 1.797(3) .
V2 O7 1.816(3) .
V3 O13 1.602(3) .
V3 O7 1.739(3) 1_455
V3 O8 1.756(3) .
V3 O9 1.761(3) 2
V4 O14 1.627(3) .
V4 O4 1.653(3) .
V4 O6 1.791(3) .
V4 O8 1.825(3) .
V5 O15 1.620(3) .
V5 O2 1.662(3) .
V5 O10 1.8031(7) .
V5 O9 1.829(3) .
N1 C1 1.342(5) .
N1 C5 1.342(5) .
N2 C10 1.333(5) .
N2 C6 1.350(5) .
N3 C11 1.341(5) .
N3 C15 1.346(5) .
N4 C20 1.337(5) .
N4 C16 1.345(5) .
N5 C21 1.347(5) .
N5 C25 1.350(5) .
N6 C30 1.343(5) .
N6 C26 1.348(5) .
N7 C35 1.341(5) .
N7 C31 1.345(5) .
N8 C40 1.332(5) .
N8 C36 1.346(5) .
C1 C2 1.390(6) .
C2 C3 1.383(6) .
C3 C4 1.388(7) .
C4 C5 1.392(6) .
C6 C7 1.382(5) .
C7 C8 1.392(6) .
C8 C9 1.384(6) .
C9 C10 1.385(5) .
C11 C12 1.392(6) .
C12 C13 1.378(7) .
C13 C14 1.387(7) .
C14 C15 1.384(6) .
C16 C17 1.382(6) .
C17 C18 1.379(8) .
C18 C19 1.388(8) .
C19 C20 1.389(6) .
C21 C22 1.381(6) .
C22 C23 1.388(6) .
C23 C24 1.384(6) .
C24 C25 1.382(6) .
C26 C27 1.386(6) .
C27 C28 1.386(6) .
C28 C29 1.391(6) .
C29 C30 1.390(6) .
C31 C32 1.378(6) .
C32 C33 1.388(6) .
C33 C34 1.388(7) .
C34 C35 1.374(6) .
C36 C37 1.385(6) .
C37 C38 1.388(7) .
C38 C39 1.386(7) .
C39 C40 1.381(6) .
