# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2008

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jose Mesa'
_publ_contact_author_email       JOSELUIS.MESA@EHU.ES

_publ_section_title              
;
A 3D organic-inorganic hybrid compound constructed from
2D interpenetrated metal-organic frameworks stabilized with
metavanadate chains: Ni(bpe)(VO3)2
;
_publ_requested_category         FM
loop_
_publ_author_name
'Jose Mesa'
'Maria I. Arriortua'
'Roberto Fernandez de Luis'
'Luis Lezama'
'T Rojo'
'M. Karmele Urtiaga'

# Attachment 'B800820E_nibpe_VO3_2.cif'

data_nibpe(VO3)2
_database_code_depnum_ccdc_archive 'CCDC 681328'

_audit_creation_date             2008-03-12T10:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C12 H10 N2 Ni1 O6 V2'
_chemical_formula_sum            'C12 H10 N2 Ni O6 V2'
_chemical_formula_weight         438.81
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   14.9066(5)
_cell_length_b                   7.6269(2)
_cell_length_c                   26.9624(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3065.39(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18241
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      29.62
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      1.89(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             1744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.053
-1 0 0 0.061
-1 1 0 0.088
1 1 0 0.088
-1 -1 0 0.113
1 -1 0 0.105
0 0 1 0.031
0 0 -1 0.06

_exptl_special_details           
;
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.44
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_process_details   
;
X-RED (Stoe & Cie, March 2001 Revision 1.22) and
X-SHAPE (Stoe & Cie, October 1999, Revision 1.06)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_number            32125
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_full        29.21
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4149
_reflns_number_gt                3120
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and
R-factors based on ALL data will be even larger. The disorder of the bpe
molecules was solved making equal the chemical equivalent bond lengths
and angles, but not torsion angles, of the two disordered bpe molecules.
For this purpose the PART, SAME, SIMU and SADI commands avalaible
in SHELXL97 were used. Equal anisotropic thermal displacement were
used for the carbon and nitrogen atoms belonging to the disordered bpe
molecules in order to avoid unusual thermal ellipsoids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4149
_refine_ls_number_parameters     191
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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
N1A N 0.5777(5) 0.1781(12) 0.3965(3) 0.0183(14) Uani 0.626(6) 1 d PDU . 1
C1A C 0.6608(4) 0.1205(8) 0.3838(2) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H1A H 0.6905 0.0387 0.4047 0.029 Uiso 0.626(6) 1 calc PR . 1
C2A C 0.7034(4) 0.1782(7) 0.3411(2) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H2A H 0.7622 0.1377 0.3337 0.029 Uiso 0.626(6) 1 calc PR . 1
C3A C 0.6613(4) 0.2943(6) 0.30886(18) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
C4A C 0.5780(4) 0.3617(7) 0.32482(18) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H4A H 0.5482 0.4479 0.3054 0.029 Uiso 0.626(6) 1 calc PR . 1
C5A C 0.5394(4) 0.3034(7) 0.36847(19) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H5A H 0.4841 0.3532 0.3789 0.029 Uiso 0.626(6) 1 calc PR . 1
N1B N 0.5884(7) 0.143(2) 0.3941(4) 0.018(2) Uani 0.374(6) 1 d PDU . 2
C1B C 0.6736(6) 0.0993(17) 0.3950(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H1B H 0.6942 0.0240 0.4206 0.035 Uiso 0.374(6) 1 calc PR . 2
C2B C 0.7355(6) 0.1594(13) 0.3595(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H2B H 0.7978 0.1358 0.3630 0.035 Uiso 0.374(6) 1 calc PR . 2
C3B C 0.7038(6) 0.2530(13) 0.3196(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
C4B C 0.6148(7) 0.3046(14) 0.3199(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H4B H 0.5917 0.3755 0.2939 0.035 Uiso 0.374(6) 1 calc PR . 2
C5B C 0.5586(6) 0.2503(14) 0.3594(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H5B H 0.4986 0.2918 0.3610 0.035 Uiso 0.374(6) 1 calc PR . 2
C6A C 0.7007(3) 0.3523(7) 0.26141(17) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H6A H 0.6637 0.4158 0.2390 0.029 Uiso 0.626(6) 1 calc PR . 1
C7A C 0.7846(4) 0.3207(6) 0.24832(19) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H7A H 0.8206 0.2607 0.2720 0.029 Uiso 0.626(6) 1 calc PR . 1
C6B C 0.7653(6) 0.2997(12) 0.2787(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H6B H 0.8277 0.2857 0.2847 0.035 Uiso 0.374(6) 1 calc PR . 2
C7B C 0.7415(6) 0.3591(13) 0.2346(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H7B H 0.6792 0.3741 0.2284 0.035 Uiso 0.374(6) 1 calc PR . 2
N2A N 0.9221(6) 0.4534(18) 0.1147(4) 0.0183(14) Uani 0.626(6) 1 d PDU . 1
C8A C 0.8372(5) 0.5083(11) 0.1212(2) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H8A H 0.8094 0.5763 0.0960 0.029 Uiso 0.626(6) 1 calc PR . 1
C9A C 0.7888(4) 0.4685(8) 0.16376(19) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H9A H 0.7289 0.5093 0.1674 0.029 Uiso 0.626(6) 1 calc PR . 1
C10A C 0.8289(4) 0.3677(7) 0.20137(19) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
C11A C 0.9148(4) 0.3054(7) 0.19197(19) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H11A H 0.9435 0.2321 0.2156 0.029 Uiso 0.626(6) 1 calc PR . 1
C12A C 0.9590(4) 0.3488(7) 0.1486(2) 0.0244(5) Uani 0.626(6) 1 d PDU . 1
H12A H 1.0173 0.3027 0.1429 0.029 Uiso 0.626(6) 1 calc PR . 1
N2B N 0.9206(9) 0.476(3) 0.1146(6) 0.018(2) Uani 0.374(6) 1 d PDU . 2
C8B C 0.8334(8) 0.516(2) 0.1130(4) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H8B H 0.8121 0.5760 0.0844 0.035 Uiso 0.374(6) 1 calc PR . 2
C9B C 0.7721(6) 0.4781(15) 0.1497(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H9B H 0.7100 0.5010 0.1452 0.035 Uiso 0.374(6) 1 calc PR . 2
C10B C 0.8045(6) 0.4042(14) 0.1940(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
C11B C 0.8960(6) 0.3638(14) 0.1965(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H11B H 0.9205 0.3121 0.2255 0.035 Uiso 0.374(6) 1 calc PR . 2
C12B C 0.9508(6) 0.4004(14) 0.1558(3) 0.0294(9) Uani 0.374(6) 1 d PDU . 2
H12B H 1.0125 0.3700 0.1576 0.035 Uiso 0.374(6) 1 calc PR . 2
Ni1 Ni 0.50010(2) 0.03181(4) 0.445314(11) 0.01046(9) Uani 1 1 d . . .
O1 O 0.57707(11) 0.1083(2) 0.50564(6) 0.0120(3) Uani 1 1 d . . .
O2 O 0.57969(12) -0.1890(2) 0.44018(7) 0.0152(4) Uani 1 1 d . . .
O3 O 0.65769(17) 0.3445(3) 0.56635(8) 0.0300(5) Uani 1 1 d . . .
O4 O 0.75645(13) 0.2306(3) 0.48585(9) 0.0242(4) Uani 1 1 d . . .
O5 O 0.60622(13) 0.4664(3) 0.47458(8) 0.0187(4) Uani 1 1 d . . .
O6 O 0.41897(13) 0.2432(2) 0.46029(7) 0.0164(4) Uani 1 1 d . . .
V1 V 0.64801(3) 0.28511(6) 0.509499(16) 0.01193(10) Uani 1 1 d . . .
V2 V 0.62500(3) -0.30391(6) 0.486090(16) 0.01195(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1A 0.018(2) 0.019(3) 0.017(2) -0.0023(16) 0.0037(17) -0.0010(15)
C1A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C2A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C3A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C4A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C5A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
N1B 0.015(3) 0.031(6) 0.008(4) 0.010(3) 0.004(2) -0.005(3)
C1B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C2B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C3B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C4B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C5B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C6A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C7A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C6B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C7B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
N2A 0.018(2) 0.019(3) 0.017(2) -0.0023(16) 0.0037(17) -0.0010(15)
C8A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C9A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C10A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C11A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
C12A 0.0279(9) 0.0235(8) 0.0219(9) 0.0021(7) 0.0099(6) 0.0047(6)
N2B 0.015(3) 0.031(6) 0.008(4) 0.010(3) 0.004(2) -0.005(3)
C8B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C9B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C10B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C11B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
C12B 0.0238(15) 0.0425(18) 0.0219(14) 0.0097(12) 0.0060(11) -0.0038(12)
Ni1 0.00878(13) 0.01254(15) 0.01005(15) 0.00079(12) 0.00042(11) -0.00016(12)
O1 0.0095(8) 0.0145(9) 0.0120(8) -0.0005(7) 0.0005(6) -0.0010(7)
O2 0.0134(8) 0.0148(9) 0.0173(9) -0.0034(7) 0.0008(7) 0.0046(7)
O3 0.0418(13) 0.0270(12) 0.0213(10) -0.0032(9) -0.0028(10) -0.0166(10)
O4 0.0098(9) 0.0217(10) 0.0412(12) 0.0042(10) 0.0034(9) 0.0001(7)
O5 0.0189(10) 0.0115(9) 0.0256(11) -0.0014(8) -0.0036(8) 0.0001(7)
O6 0.0172(9) 0.0121(9) 0.0198(9) 0.0017(7) -0.0019(7) 0.0048(7)
V1 0.00935(18) 0.0115(2) 0.0149(2) -0.00090(17) 0.00004(15) -0.00248(15)
V2 0.00843(18) 0.00999(18) 0.0174(2) -0.00114(17) -0.00143(16) 0.00061(15)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1A C5A 1.346(8) . ?
N1A C1A 1.359(7) . ?
N1A Ni1 2.077(8) . ?
C1A C2A 1.387(7) . ?
C2A C3A 1.390(7) . ?
C3A C4A 1.412(6) . ?
C3A C6A 1.475(6) . ?
C4A C5A 1.384(6) . ?
N1B C1B 1.312(12) . ?
N1B C5B 1.320(12) . ?
N1B Ni1 2.087(12) . ?
C1B C2B 1.407(11) . ?
C2B C3B 1.374(11) . ?
C3B C4B 1.383(11) . ?
C3B C6B 1.478(10) . ?
C4B C5B 1.419(10) . ?
C6A C7A 1.323(7) . ?
C7A C10A 1.471(6) . ?
C6B C7B 1.322(10) . ?
C7B C10B 1.482(10) . ?
N2A C12A 1.332(8) . ?
N2A C8A 1.346(8) . ?
N2A Ni1 2.080(8) 6_666 ?
C8A C9A 1.388(6) . ?
C9A C10A 1.406(7) . ?
C10A C11A 1.389(6) . ?
C11A C12A 1.382(6) . ?
N2B C12B 1.328(11) . ?
N2B C8B 1.336(11) . ?
N2B Ni1 2.049(13) 6_666 ?
C8B C9B 1.379(10) . ?
C9B C10B 1.405(9) . ?
C10B C11B 1.400(10) . ?
C11B C12B 1.397(9) . ?
Ni1 N2B 2.049(13) 6_556 ?
Ni1 O1 2.0530(18) 5_656 ?
Ni1 O6 2.0554(19) . ?
Ni1 O2 2.0644(18) . ?
Ni1 O1 2.0742(17) . ?
Ni1 N2A 2.080(8) 6_556 ?
Ni1 Ni1 2.9886(6) 5_656 ?
O1 V1 1.7166(18) . ?
O1 Ni1 2.0530(18) 5_656 ?
O2 V2 1.6604(19) . ?
O3 V1 1.605(2) . ?
O4 V2 1.787(2) 7_765 ?
O4 V1 1.787(2) . ?
O5 V1 1.785(2) . ?
O5 V2 1.801(2) 1_565 ?
O6 V2 1.654(2) 5_656 ?
V2 O6 1.654(2) 5_656 ?
V2 O4 1.787(2) 7_755 ?
V2 O5 1.801(2) 1_545 ?

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
C5A N1A C1A 118.3(6) . . ?
C5A N1A Ni1 120.1(5) . . ?
C1A N1A Ni1 119.6(5) . . ?
N1A C1A C2A 121.7(5) . . ?
C1A C2A C3A 120.9(5) . . ?
C2A C3A C4A 116.0(4) . . ?
C2A C3A C6A 123.6(5) . . ?
C4A C3A C6A 120.3(4) . . ?
C5A C4A C3A 120.6(5) . . ?
N1A C5A C4A 122.0(5) . . ?
C1B N1B C5B 119.7(10) . . ?
C1B N1B Ni1 119.7(8) . . ?
C5B N1B Ni1 120.5(7) . . ?
N1B C1B C2B 122.7(9) . . ?
C3B C2B C1B 118.4(8) . . ?
C2B C3B C4B 118.3(8) . . ?
C2B C3B C6B 119.7(8) . . ?
C4B C3B C6B 122.0(8) . . ?
C3B C4B C5B 119.1(8) . . ?
N1B C5B C4B 121.0(9) . . ?
C7A C6A C3A 123.6(5) . . ?
C6A C7A C10A 127.5(5) . . ?
C7B C6B C3B 126.0(8) . . ?
C6B C7B C10B 125.0(9) . . ?
C12A N2A C8A 119.0(7) . . ?
C12A N2A Ni1 118.4(6) . 6_666 ?
C8A N2A Ni1 122.5(5) . 6_666 ?
N2A C8A C9A 121.9(6) . . ?
C8A C9A C10A 119.7(5) . . ?
C11A C10A C9A 116.5(4) . . ?
C11A C10A C7A 119.1(5) . . ?
C9A C10A C7A 124.3(5) . . ?
C12A C11A C10A 120.8(5) . . ?
N2A C12A C11A 121.8(6) . . ?
C12B N2B C8B 117.2(10) . . ?
C12B N2B Ni1 123.6(9) . 6_666 ?
C8B N2B Ni1 119.2(8) . 6_666 ?
N2B C8B C9B 124.9(9) . . ?
C8B C9B C10B 117.9(8) . . ?
C11B C10B C9B 117.6(7) . . ?
C11B C10B C7B 122.0(7) . . ?
C9B C10B C7B 120.2(7) . . ?
C12B C11B C10B 119.2(8) . . ?
N2B C12B C11B 123.0(9) . . ?
N2B Ni1 O1 94.3(7) 6_556 5_656 ?
N2B Ni1 O6 88.8(5) 6_556 . ?
O1 Ni1 O6 87.26(8) 5_656 . ?
N2B Ni1 O2 96.3(5) 6_556 . ?
O1 Ni1 O2 86.59(7) 5_656 . ?
O6 Ni1 O2 172.33(8) . . ?
N2B Ni1 O1 175.6(7) 6_556 . ?
O1 Ni1 O1 87.21(7) 5_656 . ?
O6 Ni1 O1 87.17(7) . . ?
O2 Ni1 O1 87.95(7) . . ?
N2B Ni1 N1A 86.3(6) 6_556 . ?
O1 Ni1 N1A 178.8(2) 5_656 . ?
O6 Ni1 N1A 91.75(19) . . ?
O2 Ni1 N1A 94.35(19) . . ?
O1 Ni1 N1A 92.1(3) . . ?
N2B Ni1 N2A 4.7(11) 6_556 6_556 ?
O1 Ni1 N2A 92.2(4) 5_656 6_556 ?
O6 Ni1 N2A 92.8(3) . 6_556 ?
O2 Ni1 N2A 92.0(3) . 6_556 ?
O1 Ni1 N2A 179.4(4) . 6_556 ?
N1A Ni1 N2A 88.4(6) . 6_556 ?
N2B Ni1 N1B 85.9(9) 6_556 . ?
O1 Ni1 N1B 172.2(3) 5_656 . ?
O6 Ni1 N1B 100.5(3) . . ?
O2 Ni1 N1B 85.7(3) . . ?
O1 Ni1 N1B 93.1(4) . . ?
N1A Ni1 N1B 8.8(5) . . ?
N2A Ni1 N1B 87.4(3) 6_556 . ?
N2B Ni1 Ni1 138.0(7) 6_556 5_656 ?
O1 Ni1 Ni1 43.89(5) 5_656 5_656 ?
O6 Ni1 Ni1 86.16(6) . 5_656 ?
O2 Ni1 Ni1 86.23(5) . 5_656 ?
O1 Ni1 Ni1 43.33(5) . 5_656 ?
N1A Ni1 Ni1 135.5(2) . 5_656 ?
N2A Ni1 Ni1 136.1(4) 6_556 5_656 ?
N1B Ni1 Ni1 136.0(4) . 5_656 ?
V1 O1 Ni1 135.64(10) . 5_656 ?
V1 O1 Ni1 127.55(10) . . ?
Ni1 O1 Ni1 92.79(7) 5_656 . ?
V2 O2 Ni1 127.92(10) . . ?
V2 O4 V1 158.10(15) 7_765 . ?
V1 O5 V2 127.48(11) . 1_565 ?
V2 O6 Ni1 128.66(11) 5_656 . ?
O3 V1 O1 109.57(10) . . ?
O3 V1 O5 108.45(11) . . ?
O1 V1 O5 111.19(9) . . ?
O3 V1 O4 108.98(12) . . ?
O1 V1 O4 110.67(9) . . ?
O5 V1 O4 107.92(10) . . ?
O6 V2 O2 110.04(9) 5_656 . ?
O6 V2 O4 110.73(11) 5_656 7_755 ?
O2 V2 O4 108.78(10) . 7_755 ?
O6 V2 O5 111.19(10) 5_656 1_545 ?
O2 V2 O5 108.78(9) . 1_545 ?
O4 V2 O5 107.25(9) 7_755 1_545 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C1A C2A -4.7(12) . . . . ?
Ni1 N1A C1A C2A 159.2(5) . . . . ?
N1A C1A C2A C3A -1.7(10) . . . . ?
C1A C2A C3A C4A 6.1(8) . . . . ?
C1A C2A C3A C6A -176.2(5) . . . . ?
C2A C3A C4A C5A -4.4(8) . . . . ?
C6A C3A C4A C5A 177.8(5) . . . . ?
C1A N1A C5A C4A 6.5(12) . . . . ?
Ni1 N1A C5A C4A -157.4(5) . . . . ?
C3A C4A C5A N1A -1.9(10) . . . . ?
C5B N1B C1B C2B -1(2) . . . . ?
Ni1 N1B C1B C2B 175.4(9) . . . . ?
N1B C1B C2B C3B -6.7(19) . . . . ?
C1B C2B C3B C4B 8.9(15) . . . . ?
C1B C2B C3B C6B -172.7(10) . . . . ?
C2B C3B C4B C5B -3.8(15) . . . . ?
C6B C3B C4B C5B 177.9(9) . . . . ?
C1B N1B C5B C4B 7(2) . . . . ?
Ni1 N1B C5B C4B -169.9(9) . . . . ?
C3B C4B C5B N1B -4.2(17) . . . . ?
C2A C3A C6A C7A -10.4(8) . . . . ?
C4A C3A C6A C7A 167.2(5) . . . . ?
C3A C6A C7A C10A 177.7(5) . . . . ?
C2B C3B C6B C7B 166.5(10) . . . . ?
C4B C3B C6B C7B -15.2(16) . . . . ?
C3B C6B C7B C10B -179.6(10) . . . . ?
C12A N2A C8A C9A 4.3(19) . . . . ?
Ni1 N2A C8A C9A -173.7(7) 6_666 . . . ?
N2A C8A C9A C10A -0.2(13) . . . . ?
C8A C9A C10A C11A -3.4(9) . . . . ?
C8A C9A C10A C7A 178.7(6) . . . . ?
C6A C7A C10A C11A -172.5(6) . . . . ?
C6A C7A C10A C9A 5.3(9) . . . . ?
C9A C10A C11A C12A 2.9(8) . . . . ?
C7A C10A C11A C12A -179.1(5) . . . . ?
C8A N2A C12A C11A -4.7(18) . . . . ?
Ni1 N2A C12A C11A 173.3(6) 6_666 . . . ?
C10A C11A C12A N2A 1.1(12) . . . . ?
C12B N2B C8B C9B -3(3) . . . . ?
Ni1 N2B C8B C9B 176.8(14) 6_666 . . . ?
N2B C8B C9B C10B 6(3) . . . . ?
C8B C9B C10B C11B -4.1(17) . . . . ?
C8B C9B C10B C7B -179.5(12) . . . . ?
C6B C7B C10B C11B 9.3(17) . . . . ?
C6B C7B C10B C9B -175.5(10) . . . . ?
C9B C10B C11B C12B 0.9(16) . . . . ?
C7B C10B C11B C12B 176.2(10) . . . . ?
C8B N2B C12B C11B 0(3) . . . . ?
Ni1 N2B C12B C11B 179.6(12) 6_666 . . . ?
C10B C11B C12B N2B 1(2) . . . . ?
C5A N1A Ni1 N2B 54.0(10) . . . 6_556 ?
C1A N1A Ni1 N2B -109.7(6) . . . 6_556 ?
C5A N1A Ni1 O1 -66(11) . . . 5_656 ?
C1A N1A Ni1 O1 130(10) . . . 5_656 ?
C5A N1A Ni1 O6 -34.7(7) . . . . ?
C1A N1A Ni1 O6 161.6(7) . . . . ?
C5A N1A Ni1 O2 150.0(7) . . . . ?
C1A N1A Ni1 O2 -13.7(7) . . . . ?
C5A N1A Ni1 O1 -121.9(7) . . . . ?
C1A N1A Ni1 O1 74.4(7) . . . . ?
C5A N1A Ni1 N2A 58.1(6) . . . 6_556 ?
C1A N1A Ni1 N2A -105.6(8) . . . 6_556 ?
C5A N1A Ni1 N1B 141(4) . . . . ?
C1A N1A Ni1 N1B -22(3) . . . . ?
C5A N1A Ni1 Ni1 -121.0(6) . . . 5_656 ?
C1A N1A Ni1 Ni1 75.3(8) . . . 5_656 ?
C1B N1B Ni1 N2B -129.9(17) . . . 6_556 ?
C5B N1B Ni1 N2B 46.8(10) . . . 6_556 ?
C1B N1B Ni1 O1 -38(4) . . . 5_656 ?
C5B N1B Ni1 O1 138.7(19) . . . 5_656 ?
C1B N1B Ni1 O6 142.2(12) . . . . ?
C5B N1B Ni1 O6 -41.1(13) . . . . ?
C1B N1B Ni1 O2 -33.2(12) . . . . ?
C5B N1B Ni1 O2 143.4(12) . . . . ?
C1B N1B Ni1 O1 54.5(13) . . . . ?
C5B N1B Ni1 O1 -128.9(12) . . . . ?
C1B N1B Ni1 N1A 138(5) . . . . ?
C5B N1B Ni1 N1A -45(3) . . . . ?
C1B N1B Ni1 N2A -125.4(12) . . . 6_556 ?
C5B N1B Ni1 N2A 51.3(14) . . . 6_556 ?
C1B N1B Ni1 Ni1 46.8(16) . . . 5_656 ?
C5B N1B Ni1 Ni1 -136.5(9) . . . 5_656 ?
N2B Ni1 O1 V1 -50(7) 6_556 . . . ?
O1 Ni1 O1 V1 -160.10(16) 5_656 . . . ?
O6 Ni1 O1 V1 -72.71(12) . . . . ?
O2 Ni1 O1 V1 113.22(13) . . . . ?
N1A Ni1 O1 V1 18.9(2) . . . . ?
N2A Ni1 O1 V1 -165(28) 6_556 . . . ?
N1B Ni1 O1 V1 27.7(4) . . . . ?
Ni1 Ni1 O1 V1 -160.10(16) 5_656 . . . ?
N2B Ni1 O1 Ni1 110(7) 6_556 . . 5_656 ?
O1 Ni1 O1 Ni1 0.0 5_656 . . 5_656 ?
O6 Ni1 O1 Ni1 87.39(8) . . . 5_656 ?
O2 Ni1 O1 Ni1 -86.68(7) . . . 5_656 ?
N1A Ni1 O1 Ni1 179.04(19) . . . 5_656 ?
N2A Ni1 O1 Ni1 -5(28) 6_556 . . 5_656 ?
N1B Ni1 O1 Ni1 -172.2(3) . . . 5_656 ?
N2B Ni1 O2 V2 -145.4(7) 6_556 . . . ?
O1 Ni1 O2 V2 -51.47(13) 5_656 . . . ?
O6 Ni1 O2 V2 -14.7(7) . . . . ?
O1 Ni1 O2 V2 35.86(13) . . . . ?
N1A Ni1 O2 V2 127.8(3) . . . . ?
N2A Ni1 O2 V2 -143.6(4) 6_556 . . . ?
N1B Ni1 O2 V2 129.2(4) . . . . ?
Ni1 Ni1 O2 V2 -7.49(13) 5_656 . . . ?
N2B Ni1 O6 V2 133.0(7) 6_556 . . 5_656 ?
O1 Ni1 O6 V2 38.60(14) 5_656 . . 5_656 ?
O2 Ni1 O6 V2 1.9(7) . . . 5_656 ?
O1 Ni1 O6 V2 -48.74(14) . . . 5_656 ?
N1A Ni1 O6 V2 -140.8(3) . . . 5_656 ?
N2A Ni1 O6 V2 130.7(4) 6_556 . . 5_656 ?
N1B Ni1 O6 V2 -141.4(4) . . . 5_656 ?
Ni1 Ni1 O6 V2 -5.35(13) 5_656 . . 5_656 ?
Ni1 O1 V1 O3 3.54(19) 5_656 . . . ?
Ni1 O1 V1 O3 154.44(14) . . . . ?
Ni1 O1 V1 O5 -116.33(14) 5_656 . . . ?
Ni1 O1 V1 O5 34.57(15) . . . . ?
Ni1 O1 V1 O4 123.74(14) 5_656 . . . ?
Ni1 O1 V1 O4 -85.36(13) . . . . ?
V2 O5 V1 O3 30.96(18) 1_565 . . . ?
V2 O5 V1 O1 151.50(13) 1_565 . . . ?
V2 O5 V1 O4 -86.96(16) 1_565 . . . ?
V2 O4 V1 O3 2.1(4) 7_765 . . . ?
V2 O4 V1 O1 -118.5(3) 7_765 . . . ?
V2 O4 V1 O5 119.7(3) 7_765 . . . ?
Ni1 O2 V2 O6 11.85(17) . . . 5_656 ?
Ni1 O2 V2 O4 -109.61(14) . . . 7_755 ?
Ni1 O2 V2 O5 133.88(13) . . . 1_545 ?