#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051937.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_7051937
loop_
_publ_author_name
'Fernández de Luis, Roberto'
'Mesa, José L.'
'Urtiaga, Miren K.'
'Lezama, Luis'
'Arriortua, María I.'
'Rojo, Teófilo'
_publ_section_title
;
 Topological description of a 3D self-catenated nickel hybrid vanadate
 Ni(bpe)(VO3)2. Thermal stability, spectroscopic and magnetic
 properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1582
_journal_paper_doi               10.1039/b800820e
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H10 N2 Ni1 O6 V2'
_chemical_formula_sum            'C12 H10 N2 Ni O6 V2'
_chemical_formula_weight         438.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-12T10:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9066(5)
_cell_length_b                   7.6269(2)
_cell_length_c                   26.9624(10)
_cell_measurement_reflns_used    18241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.03
_cell_measurement_wavelength     0.71073
_cell_volume                     3065.39(17)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32125
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.04
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.44
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   analytical
_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)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      1.89(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3120
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800820e.txt
_cod_data_source_block           nibpe(VO3)2
_cod_database_code               7051937
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'
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_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_
_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
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_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_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 ?
