#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500366.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_4500366
loop_
_publ_author_name
'Niu, Jingyang'
'Wang, Guan'
'Zhao, Junwei'
'Sui, Yunxia'
'Ma, Pengtao'
'Wang, Jingping'
_publ_section_title
;
 Zero- or One-Dimensional Organic−Inorganic Hybrid Polyoxoniobates
 Constructed from Decaniobate Units and Transition-Metal Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1253
_journal_paper_doi               10.1021/cg1014829
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C84 H72 N14 Nb10 Ni3 O36'
_chemical_formula_weight         2958.79
_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'
_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                 121.555(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.578(10)
_cell_length_b                   17.319(6)
_cell_length_c                   24.646(9)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.54
_cell_volume                     10031(6)
_computing_cell_refinement       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27393
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9815
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                5382
_reflns_number_total             9815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014829_si_002.cif
_cod_data_source_block           njy1(3)
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500366
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_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
Nb1 Nb 0.76322(3) 0.05872(5) 0.07393(4) 0.0396(2) Uani 1 1 d .
Nb2 Nb 0.74234(3) 0.16869(5) -0.04554(4) 0.0329(2) Uani 1 1 d .
Nb3 Nb 0.72138(3) 0.28221(5) -0.16224(4) 0.0395(2) Uani 1 1 d .
Nb4 Nb 0.83806(3) 0.30777(5) -0.01838(4) 0.0334(2) Uani 1 1 d .
Nb5 Nb 0.85965(3) 0.19446(5) 0.09929(4) 0.0329(2) Uani 1 1 d .
Ni1 Ni 0.97627(5) 0.22788(7) 0.07619(5) 0.0382(3) Uani 1 1 d .
Ni2 Ni 1.0000 0.69545(9) 0.2500 0.0370(4) Uani 1 2 d S
O1 O 0.7654(3) -0.0391(4) 0.0860(3) 0.0572(19) Uani 1 1 d .
O2 O 0.6634(2) 0.1903(3) -0.0669(3) 0.0329(14) Uani 1 1 d .
O3 O 0.7081(3) 0.2684(4) -0.2377(3) 0.060(2) Uani 1 1 d .
O4 O 0.9128(2) 0.3031(4) 0.0173(3) 0.0439(16) Uani 1 1 d .
O5 O 0.9317(2) 0.1997(3) 0.1213(3) 0.0435(16) Uani 1 1 d .
O6 O 0.7764(2) 0.1051(3) 0.1528(3) 0.0439(16) Uani 1 1 d .
O7 O 0.6459(2) 0.2811(4) -0.1710(3) 0.0428(16) Uani 1 1 d .
O8 O 0.8186(2) 0.4130(3) -0.0319(3) 0.0402(15) Uani 1 1 d .
O9 O 0.8059(2) 0.2818(3) -0.1056(3) 0.0393(15) Uani 1 1 d .
O10 O 0.7281(2) 0.1707(4) -0.1268(3) 0.0430(16) Uani 1 1 d .
O11 O 0.8413(2) 0.0881(3) 0.0977(3) 0.0396(15) Uani 1 1 d .
O12 O 0.7467(2) 0.0682(3) -0.0187(3) 0.0431(16) Uani 1 1 d .
O13 O 0.7588(2) 0.2019(3) 0.0505(2) 0.0322(14) Uani 1 1 d .
O14 O 0.8250(2) 0.1928(3) 0.0003(3) 0.0349(14) Uani 1 1 d .
N1 N 1.0279(3) 0.3056(4) 0.1479(4) 0.0415(19) Uani 1 1 d .
N2 N 1.0252(3) 0.2727(5) 0.0416(4) 0.044(2) Uani 1 1 d .
N3 N 1.0293(3) 0.1340(5) 0.1269(3) 0.0406(19) Uani 1 1 d .
N4 N 0.9382(3) 0.1388(5) 0.0095(3) 0.0417(19) Uani 1 1 d .
N5 N 0.9522(3) 0.6843(5) 0.2938(4) 0.045(2) Uani 1 1 d .
N6 N 1.0463(3) 0.6090(5) 0.3165(4) 0.049(2) Uani 1 1 d .
N7 N 0.9511(4) 0.7869(5) 0.1930(4) 0.051(2) Uani 1 1 d .
C1 C 1.0290(5) 0.3191(6) 0.2011(4) 0.056(3) Uani 1 1 d .
H1A H 1.0014 0.2965 0.2067 0.067 Uiso 1 1 calc R
C2 C 1.0704(6) 0.3664(8) 0.2499(6) 0.082(4) Uani 1 1 d .
H2A H 1.0709 0.3739 0.2875 0.098 Uiso 1 1 calc R
C3 C 1.1091(6) 0.4004(7) 0.2405(6) 0.078(4) Uani 1 1 d .
H3A H 1.1364 0.4323 0.2720 0.094 Uiso 1 1 calc R
C4 C 1.1092(5) 0.3890(6) 0.1852(6) 0.064(3) Uani 1 1 d .
C5 C 1.0682(4) 0.3392(6) 0.1396(4) 0.042(2) Uani 1 1 d .
C6 C 1.1498(5) 0.4238(9) 0.1724(8) 0.092(5) Uani 1 1 d .
H6A H 1.1779 0.4568 0.2019 0.110 Uiso 1 1 calc R
C7 C 1.1461(5) 0.4075(8) 0.1168(9) 0.091(5) Uani 1 1 d .
H7A H 1.1717 0.4317 0.1086 0.109 Uiso 1 1 calc R
C8 C 1.1056(5) 0.3557(8) 0.0696(7) 0.070(4) Uani 1 1 d .
C9 C 1.0655(4) 0.3208(6) 0.0821(5) 0.050(3) Uani 1 1 d .
C10 C 1.0986(7) 0.3351(9) 0.0097(8) 0.086(5) Uani 1 1 d .
H10A H 1.1229 0.3563 -0.0018 0.104 Uiso 1 1 calc R
C11 C 1.0591(7) 0.2876(8) -0.0288(7) 0.082(4) Uani 1 1 d .
H11A H 1.0561 0.2736 -0.0669 0.098 Uiso 1 1 calc R
C12 C 1.0212(5) 0.2579(7) -0.0130(5) 0.065(3) Uani 1 1 d .
H12A H 0.9919 0.2261 -0.0422 0.077 Uiso 1 1 calc R
C13 C 1.0756(4) 0.1312(6) 0.1847(4) 0.050(3) Uani 1 1 d .
H13A H 1.0915 0.1777 0.2051 0.060 Uiso 1 1 calc R
C14 C 1.1015(4) 0.0644(7) 0.2163(5) 0.060(3) Uani 1 1 d .
H14A H 1.1333 0.0659 0.2573 0.072 Uiso 1 1 calc R
C15 C 1.0798(4) -0.0041(7) 0.1863(5) 0.056(3) Uani 1 1 d .
H15A H 1.0971 -0.0502 0.2065 0.067 Uiso 1 1 calc R
C16 C 1.0307(4) -0.0049(6) 0.1246(5) 0.045(2) Uani 1 1 d .
C17 C 1.0077(4) 0.0655(6) 0.0977(4) 0.040(2) Uani 1 1 d .
C18 C 1.0038(5) -0.0742(6) 0.0911(5) 0.055(3) Uani 1 1 d .
H18A H 1.0185 -0.1219 0.1101 0.066 Uiso 1 1 calc R
C19 C 0.9576(5) -0.0711(7) 0.0324(5) 0.062(3) Uani 1 1 d .
H19A H 0.9410 -0.1169 0.0110 0.074 Uiso 1 1 calc R
C20 C 0.9333(4) -0.0004(6) 0.0020(4) 0.044(2) Uani 1 1 d .
C21 C 0.9582(4) 0.0679(6) 0.0336(4) 0.044(2) Uani 1 1 d .
C22 C 0.8852(4) 0.0066(7) -0.0613(5) 0.058(3) Uani 1 1 d .
H22A H 0.8664 -0.0373 -0.0845 0.069 Uiso 1 1 calc R
C23 C 0.8676(4) 0.0768(7) -0.0868(5) 0.059(3) Uani 1 1 d .
H23A H 0.8377 0.0822 -0.1288 0.070 Uiso 1 1 calc R
C24 C 0.8942(4) 0.1412(7) -0.0503(4) 0.054(3) Uani 1 1 d .
H24A H 0.8806 0.1894 -0.0686 0.065 Uiso 1 1 calc R
C25 C 0.9077(5) 0.7246(8) 0.2853(5) 0.071(3) Uani 1 1 d .
H25A H 0.8950 0.7673 0.2583 0.085 Uiso 1 1 calc R
C26 C 0.8795(5) 0.7023(11) 0.3175(7) 0.103(6) Uani 1 1 d .
H26A H 0.8473 0.7288 0.3102 0.123 Uiso 1 1 calc R
C27 C 0.9000(8) 0.6415(12) 0.3595(7) 0.108(6) Uani 1 1 d .
H27A H 0.8832 0.6290 0.3827 0.129 Uiso 1 1 calc R
C28 C 0.9455(7) 0.5991(9) 0.3673(6) 0.081(4) Uani 1 1 d .
C29 C 0.9705(5) 0.6231(7) 0.3356(4) 0.053(3) Uani 1 1 d .
C30 C 0.9679(8) 0.5387(10) 0.4122(6) 0.101(6) Uani 1 1 d .
H30A H 0.9506 0.5248 0.4345 0.122 Uiso 1 1 calc R
C31 C 1.0140(9) 0.5019(9) 0.4223(7) 0.103(6) Uani 1 1 d .
H31A H 1.0281 0.4614 0.4513 0.123 Uiso 1 1 calc R
C32 C 1.0429(7) 0.5219(7) 0.3904(5) 0.078(4) Uani 1 1 d .
C33 C 1.0203(5) 0.5852(6) 0.3469(4) 0.052(3) Uani 1 1 d .
C34 C 1.0937(8) 0.4886(9) 0.4014(7) 0.099(6) Uani 1 1 d .
H34A H 1.1106 0.4487 0.4307 0.118 Uiso 1 1 calc R
C35 C 1.1161(7) 0.5130(10) 0.3717(7) 0.106(6) Uani 1 1 d .
H35A H 1.1489 0.4890 0.3782 0.128 Uiso 1 1 calc R
C36 C 1.0937(5) 0.5752(7) 0.3288(5) 0.073(4) Uani 1 1 d .
H36A H 1.1126 0.5927 0.3090 0.087 Uiso 1 1 calc R
C37 C 0.9041(5) 0.7866(7) 0.1372(5) 0.055(3) Uani 1 1 d .
H37A H 0.8880 0.7392 0.1189 0.066 Uiso 1 1 calc R
C38 C 0.8768(5) 0.8534(8) 0.1036(6) 0.073(4) Uani 1 1 d .
H38A H 0.8434 0.8506 0.0638 0.087 Uiso 1 1 calc R
C39 C 0.9002(6) 0.9230(8) 0.1306(8) 0.085(5) Uani 1 1 d .
H39A H 0.8827 0.9682 0.1086 0.102 Uiso 1 1 calc R
C40 C 0.9492(6) 0.9277(7) 0.1900(7) 0.070(4) Uani 1 1 d .
C41 C 0.9735(4) 0.8563(6) 0.2186(5) 0.055(3) Uani 1 1 d .
C42 C 0.9751(6) 0.9971(7) 0.2199(7) 0.108(8) Uani 1 1 d .
H42A H 0.9591 1.0437 0.1996 0.129 Uiso 1 1 calc R
O1W O 0.2328(4) 0.0245(6) 0.2509(5) 0.120(4) Uani 1 1 d .
O3W O 0.2812(6) 0.3624(10) 0.2623(7) 0.075(5) Uani 0.50 1 d P
O4W O 0.3128(7) 0.3556(10) 0.1878(8) 0.093(5) Uani 0.50 1 d PU
O5W O 0.2132(6) 0.6610(9) 0.4916(7) 0.065(4) Uani 0.50 1 d P
O6W O 0.1828(9) 0.1548(10) 0.1512(8) 0.106(7) Uani 0.50 1 d P
O7W O 0.2661(14) 0.5742(16) 0.4422(14) 0.216(16) Uani 0.50 1 d P
O2W O 0.2149(17) 0.691(2) 0.3776(18) 0.103(12) Uani 0.25 1 d PU
O8W O 1.213(2) 0.584(4) 0.315(2) 0.17(2) Uani 0.25 1 d PU
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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 Nb1 O6 105.2(3) . .
O1 Nb1 O11 105.6(3) . .
O6 Nb1 O11 89.6(2) . .
O1 Nb1 O8 105.1(3) . 7_655
O6 Nb1 O8 89.2(2) . 7_655
O11 Nb1 O8 148.5(2) . 7_655
O1 Nb1 O12 103.6(3) . .
O6 Nb1 O12 151.2(2) . .
O11 Nb1 O12 83.4(2) . .
O8 Nb1 O12 82.7(2) 7_655 .
O1 Nb1 O13 177.2(3) . .
O6 Nb1 O13 77.6(2) . .
O11 Nb1 O13 74.4(2) . .
O8 Nb1 O13 74.6(2) 7_655 .
O12 Nb1 O13 73.6(2) . .
O1 Nb1 Nb2 134.4(2) . .
O6 Nb1 Nb2 120.40(17) . .
O11 Nb1 Nb2 76.73(16) . .
O8 Nb1 Nb2 76.83(16) 7_655 .
O12 Nb1 Nb2 30.80(16) . .
O13 Nb1 Nb2 42.78(12) . .
O1 Nb1 Nb4 134.8(2) . 7_655
O6 Nb1 Nb4 78.59(17) . 7_655
O11 Nb1 Nb4 119.54(16) . 7_655
O8 Nb1 Nb4 29.93(16) 7_655 7_655
O12 Nb1 Nb4 80.77(16) . 7_655
O13 Nb1 Nb4 45.16(12) . 7_655
Nb2 Nb1 Nb4 60.85(3) . 7_655
O1 Nb1 Nb5 135.1(2) . .
O6 Nb1 Nb5 79.04(17) . .
O11 Nb1 Nb5 29.66(16) . .
O8 Nb1 Nb5 119.79(17) 7_655 .
O12 Nb1 Nb5 81.16(16) . .
O13 Nb1 Nb5 45.21(12) . .
Nb2 Nb1 Nb5 60.80(3) . .
Nb4 Nb1 Nb5 90.15(4) 7_655 .
O10 Nb2 O12 110.3(3) . .
O10 Nb2 O14 98.3(3) . .
O12 Nb2 O14 98.9(2) . .
O10 Nb2 O2 97.4(2) . .
O12 Nb2 O2 97.5(2) . .
O14 Nb2 O2 151.8(2) . .
O10 Nb2 O13 164.0(2) . .
O12 Nb2 O13 85.7(2) . .
O14 Nb2 O13 78.9(2) . .
O2 Nb2 O13 79.6(2) . .
O10 Nb2 O13 86.1(2) . 7_655
O12 Nb2 O13 163.6(2) . 7_655
O14 Nb2 O13 78.5(2) . 7_655
O2 Nb2 O13 79.3(2) . 7_655
O13 Nb2 O13 77.9(2) . 7_655
O10 Nb2 Nb3 35.77(19) . .
O12 Nb2 Nb3 146.09(19) . .
O14 Nb2 Nb3 89.76(16) . .
O2 Nb2 Nb3 89.38(16) . .
O13 Nb2 Nb3 128.22(14) . .
O13 Nb2 Nb3 50.31(13) 7_655 .
O10 Nb2 Nb1 145.80(19) . .
O12 Nb2 Nb1 35.48(19) . .
O14 Nb2 Nb1 90.08(16) . .
O2 Nb2 Nb1 90.01(16) . .
O13 Nb2 Nb1 50.21(14) . .
O13 Nb2 Nb1 128.12(14) 7_655 .
Nb3 Nb2 Nb1 178.41(4) . .
O10 Nb2 Nb4 134.18(19) . 7_655
O12 Nb2 Nb4 83.22(19) . 7_655
O14 Nb2 Nb4 123.47(17) . 7_655
O2 Nb2 Nb4 36.78(16) . 7_655
O13 Nb2 Nb4 44.74(13) . 7_655
O13 Nb2 Nb4 84.86(14) 7_655 7_655
Nb3 Nb2 Nb4 118.93(3) . 7_655
Nb1 Nb2 Nb4 59.94(3) . 7_655
O3 Nb3 O6 104.0(3) . 7_655
O3 Nb3 O7 105.3(3) . .
O6 Nb3 O7 89.3(3) 7_655 .
O3 Nb3 O9 105.5(3) . .
O6 Nb3 O9 88.2(2) 7_655 .
O7 Nb3 O9 148.7(2) . .
O3 Nb3 O10 104.3(3) . .
O6 Nb3 O10 151.7(2) 7_655 .
O7 Nb3 O10 83.9(2) . .
O9 Nb3 O10 83.6(2) . .
O3 Nb3 O13 178.2(3) . 7_655
O6 Nb3 O13 77.7(2) 7_655 7_655
O7 Nb3 O13 74.7(2) . 7_655
O9 Nb3 O13 74.4(2) . 7_655
O10 Nb3 O13 73.9(2) . 7_655
O3 Nb3 Nb2 135.1(2) . .
O6 Nb3 Nb2 120.84(17) 7_655 .
O7 Nb3 Nb2 77.43(17) . .
O9 Nb3 Nb2 77.21(16) . .
O10 Nb3 Nb2 30.83(16) . .
O13 Nb3 Nb2 43.12(12) 7_655 .
O3 Nb3 Nb4 135.2(2) . .
O6 Nb3 Nb4 77.87(17) 7_655 .
O7 Nb3 Nb4 119.44(17) . .
O9 Nb3 Nb4 30.06(17) . .
O10 Nb3 Nb4 81.59(16) . .
O13 Nb3 Nb4 44.82(12) 7_655 .
Nb2 Nb3 Nb4 61.23(3) . .
O3 Nb3 Nb5 134.8(2) . 7_655
O6 Nb3 Nb5 79.16(18) 7_655 7_655
O7 Nb3 Nb5 29.72(16) . 7_655
O9 Nb3 Nb5 119.71(17) . 7_655
O10 Nb3 Nb5 81.50(17) . 7_655
O13 Nb3 Nb5 45.36(12) 7_655 7_655
Nb2 Nb3 Nb5 61.26(3) . 7_655
Nb4 Nb3 Nb5 89.89(4) . 7_655
O4 Nb4 O8 106.4(3) . .
O4 Nb4 O9 106.5(3) . .
O8 Nb4 O9 96.2(2) . .
O4 Nb4 O14 97.8(2) . .
O8 Nb4 O14 152.3(2) . .
O9 Nb4 O14 89.5(2) . .
O4 Nb4 O2 97.4(2) . 7_655
O8 Nb4 O2 90.5(2) . 7_655
O9 Nb4 O2 152.1(2) . 7_655
O14 Nb4 O2 72.9(2) . 7_655
O4 Nb4 O13 169.2(2) . 7_655
O8 Nb4 O13 80.9(2) . 7_655
O9 Nb4 O13 80.0(2) . 7_655
O14 Nb4 O13 73.4(2) . 7_655
O2 Nb4 O13 74.31(19) 7_655 7_655
O4 Nb4 Nb5 84.7(2) . .
O8 Nb4 Nb5 129.67(18) . .
O9 Nb4 Nb5 128.17(18) . .
O14 Nb4 Nb5 38.70(15) . .
O2 Nb4 Nb5 39.14(15) 7_655 .
O13 Nb4 Nb5 84.51(13) 7_655 .
O4 Nb4 Nb1 138.3(2) . 7_655
O8 Nb4 Nb1 31.91(17) . 7_655
O9 Nb4 Nb1 84.53(18) . 7_655
O14 Nb4 Nb1 122.86(15) . 7_655
O2 Nb4 Nb1 87.13(15) 7_655 7_655
O13 Nb4 Nb1 49.56(13) 7_655 7_655
Nb5 Nb4 Nb1 120.29(3) . 7_655
O4 Nb4 Nb3 138.2(2) . .
O8 Nb4 Nb3 85.03(17) . .
O9 Nb4 Nb3 31.69(17) . .
O14 Nb4 Nb3 85.82(15) . .
O2 Nb4 Nb3 123.07(14) 7_655 .
O13 Nb4 Nb3 48.91(13) 7_655 .
Nb5 Nb4 Nb3 119.07(4) . .
Nb1 Nb4 Nb3 61.30(3) 7_655 .
O4 Nb4 Nb2 131.1(2) . 7_655
O8 Nb4 Nb2 76.57(18) . 7_655
O9 Nb4 Nb2 121.91(18) . 7_655
O14 Nb4 Nb2 77.42(16) . 7_655
O2 Nb4 Nb2 34.17(14) 7_655 7_655
O13 Nb4 Nb2 41.89(13) 7_655 7_655
Nb5 Nb4 Nb2 61.09(3) . 7_655
Nb1 Nb4 Nb2 59.20(3) 7_655 7_655
Nb3 Nb4 Nb2 90.47(4) . 7_655
O5 Nb5 O7 109.1(3) . 7_655
O5 Nb5 O11 107.4(3) . .
O7 Nb5 O11 94.9(3) 7_655 .
O5 Nb5 O14 96.4(3) . .
O7 Nb5 O14 150.8(2) 7_655 .
O11 Nb5 O14 90.5(2) . .
O5 Nb5 O2 97.7(2) . 7_655
O7 Nb5 O2 89.3(2) 7_655 7_655
O11 Nb5 O2 151.5(2) . 7_655
O14 Nb5 O2 73.2(2) . 7_655
O5 Nb5 O13 168.1(2) . .
O7 Nb5 O13 79.5(2) 7_655 .
O11 Nb5 O13 79.4(2) . .
O14 Nb5 O13 73.4(2) . .
O2 Nb5 O13 73.68(19) 7_655 .
O5 Nb5 Nb4 84.0(2) . .
O7 Nb5 Nb4 128.48(19) 7_655 .
O11 Nb5 Nb4 129.47(18) . .
O14 Nb5 Nb4 38.96(15) . .
O2 Nb5 Nb4 39.21(15) 7_655 .
O13 Nb5 Nb4 84.15(12) . .
O5 Nb5 Nb3 140.2(2) . 7_655
O7 Nb5 Nb3 31.07(17) 7_655 7_655
O11 Nb5 Nb3 83.78(19) . 7_655
O14 Nb5 Nb3 122.08(15) . 7_655
O2 Nb5 Nb3 85.43(16) 7_655 7_655
O13 Nb5 Nb3 48.84(13) . 7_655
Nb4 Nb5 Nb3 118.72(3) . 7_655
O5 Nb5 Nb1 138.4(2) . .
O7 Nb5 Nb1 83.57(19) 7_655 .
O11 Nb5 Nb1 30.97(17) . .
O14 Nb5 Nb1 86.54(15) . .
O2 Nb5 Nb1 122.54(14) 7_655 .
O13 Nb5 Nb1 48.93(13) . .
Nb4 Nb5 Nb1 119.61(3) . .
Nb3 Nb5 Nb1 60.94(3) 7_655 .
O4 Ni1 N1 98.1(3) . .
O4 Ni1 N2 88.2(3) . .
N1 Ni1 N2 78.8(3) . .
O4 Ni1 N4 91.2(3) . .
N1 Ni1 N4 169.5(3) . .
N2 Ni1 N4 96.8(3) . .
O4 Ni1 O5 90.2(2) . .
N1 Ni1 O5 91.7(3) . .
N2 Ni1 O5 170.1(3) . .
N4 Ni1 O5 93.0(3) . .
O4 Ni1 N3 168.8(3) . .
N1 Ni1 N3 92.4(3) . .
N2 Ni1 N3 97.6(3) . .
N4 Ni1 N3 78.7(3) . .
O5 Ni1 N3 85.7(3) . .
N7 Ni2 N7 80.7(5) 2_755 .
N7 Ni2 N6 172.0(3) 2_755 2_755
N7 Ni2 N6 95.8(3) . 2_755
N7 Ni2 N6 95.8(3) 2_755 .
N7 Ni2 N6 172.0(3) . .
N6 Ni2 N6 88.4(4) 2_755 .
N7 Ni2 N5 93.4(3) 2_755 2_755
N7 Ni2 N5 94.7(3) . 2_755
N6 Ni2 N5 79.7(3) 2_755 2_755
N6 Ni2 N5 92.7(3) . 2_755
N7 Ni2 N5 94.7(3) 2_755 .
N7 Ni2 N5 93.4(3) . .
N6 Ni2 N5 92.7(3) 2_755 .
N6 Ni2 N5 79.7(3) . .
N5 Ni2 N5 169.4(5) 2_755 .
Nb2 O2 Nb5 110.3(2) . 7_655
Nb2 O2 Nb4 109.0(2) . 7_655
Nb5 O2 Nb4 101.7(2) 7_655 7_655
Nb4 O4 Ni1 136.2(3) . .
Nb5 O5 Ni1 136.5(3) . .
Nb1 O6 Nb3 120.3(3) . 7_655
Nb5 O7 Nb3 119.2(3) 7_655 .
Nb4 O8 Nb1 118.2(3) . 7_655
Nb4 O9 Nb3 118.3(3) . .
Nb2 O10 Nb3 113.4(3) . .
Nb5 O11 Nb1 119.4(3) . .
Nb2 O12 Nb1 113.7(3) . .
Nb2 O13 Nb2 102.1(2) . 7_655
Nb2 O13 Nb4 93.37(18) . 7_655
Nb2 O13 Nb4 94.1(2) 7_655 7_655
Nb2 O13 Nb5 93.2(2) . .
Nb2 O13 Nb5 93.51(19) 7_655 .
Nb4 O13 Nb5 168.6(2) 7_655 .
Nb2 O13 Nb3 171.3(3) . 7_655
Nb2 O13 Nb3 86.57(18) 7_655 7_655
Nb4 O13 Nb3 86.27(18) 7_655 7_655
Nb5 O13 Nb3 85.80(16) . 7_655
Nb2 O13 Nb1 87.01(19) . .
Nb2 O13 Nb1 170.9(2) 7_655 .
Nb4 O13 Nb1 85.29(17) 7_655 .
Nb5 O13 Nb1 85.86(17) . .
Nb3 O13 Nb1 84.33(16) 7_655 .
Nb2 O14 Nb5 110.6(3) . .
Nb2 O14 Nb4 110.4(2) . .
Nb5 O14 Nb4 102.3(2) . .
C1 N1 C5 118.6(8) . .
C1 N1 Ni1 127.7(7) . .
C5 N1 Ni1 113.4(6) . .
C12 N2 C9 118.8(10) . .
C12 N2 Ni1 128.2(8) . .
C9 N2 Ni1 113.0(7) . .
C13 N3 C17 116.5(8) . .
C13 N3 Ni1 130.2(7) . .
C17 N3 Ni1 112.7(6) . .
C24 N4 C21 116.1(9) . .
C24 N4 Ni1 129.7(7) . .
C21 N4 Ni1 113.8(6) . .
C25 N5 C29 118.0(10) . .
C25 N5 Ni2 130.1(8) . .
C29 N5 Ni2 111.9(7) . .
C36 N6 C33 119.4(10) . .
C36 N6 Ni2 128.7(9) . .
C33 N6 Ni2 111.8(7) . .
C37 N7 C41 117.1(9) . .
C37 N7 Ni2 130.1(8) . .
C41 N7 Ni2 112.7(7) . .
N1 C1 C2 122.7(11) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 118.1(12) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 121.5(11) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C3 C4 C5 117.4(11) . .
C3 C4 C6 124.0(12) . .
C5 C4 C6 118.5(12) . .
N1 C5 C4 121.6(10) . .
N1 C5 C9 115.9(8) . .
C4 C5 C9 122.5(10) . .
C7 C6 C4 118.6(12) . .
C7 C6 H6A 120.7 . .
C4 C6 H6A 120.7 . .
C6 C7 C8 124.7(12) . .
C6 C7 H7A 117.7 . .
C8 C7 H7A 117.7 . .
C9 C8 C10 114.6(13) . .
C9 C8 C7 116.9(12) . .
C10 C8 C7 128.4(13) . .
N2 C9 C5 118.6(9) . .
N2 C9 C8 122.7(11) . .
C5 C9 C8 118.8(11) . .
C11 C10 C8 121.4(14) . .
C11 C10 H10A 119.3 . .
C8 C10 H10A 119.3 . .
C10 C11 C12 119.8(14) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
N2 C12 C11 122.7(12) . .
N2 C12 H12A 118.7 . .
C11 C12 H12A 118.7 . .
N3 C13 C14 124.5(10) . .
N3 C13 H13A 117.8 . .
C14 C13 H13A 117.8 . .
C15 C14 C13 118.5(10) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C14 C15 C16 119.7(10) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C17 C16 C15 116.9(10) . .
C17 C16 C18 119.8(9) . .
C15 C16 C18 123.2(10) . .
N3 C17 C16 123.8(8) . .
N3 C17 C21 117.1(9) . .
C16 C17 C21 119.1(9) . .
C19 C18 C16 120.3(10) . .
C19 C18 H18A 119.8 . .
C16 C18 H18A 119.8 . .
C18 C19 C20 121.9(10) . .
C18 C19 H19A 119.1 . .
C20 C19 H19A 119.1 . .
C21 C20 C19 119.1(9) . .
C21 C20 C22 116.5(10) . .
C19 C20 C22 124.3(9) . .
N4 C21 C20 124.2(9) . .
N4 C21 C17 116.1(9) . .
C20 C21 C17 119.6(9) . .
C23 C22 C20 119.4(10) . .
C23 C22 H22A 120.3 . .
C20 C22 H22A 120.3 . .
C22 C23 C24 119.3(10) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
N4 C24 C23 124.3(10) . .
N4 C24 H24A 117.9 . .
C23 C24 H24A 117.9 . .
N5 C25 C26 119.8(13) . .
N5 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
C27 C26 C25 119.9(14) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C26 C27 C28 120.0(14) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 117.3(15) . .
C29 C28 C30 122.3(17) . .
C27 C28 C30 120.0(15) . .
C28 C29 N5 124.9(13) . .
C28 C29 C33 118.8(13) . .
N5 C29 C33 116.2(9) . .
C31 C30 C28 119.3(16) . .
C31 C30 H30A 120.4 . .
C28 C30 H30A 120.4 . .
C30 C31 C32 122.6(16) . .
C30 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C34 C32 C31 125.7(15) . .
C34 C32 C33 117.4(14) . .
C31 C32 C33 116.7(15) . .
N6 C33 C29 119.7(9) . .
N6 C33 C32 120.1(12) . .
C29 C33 C32 120.1(12) . .
C35 C34 C32 119.7(16) . .
C35 C34 H34A 120.1 . .
C32 C34 H34A 120.1 . .
C34 C35 C36 122.7(17) . .
C34 C35 H35A 118.7 . .
C36 C35 H35A 118.7 . .
N6 C36 C35 120.5(14) . .
N6 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
N7 C37 C38 123.6(12) . .
N7 C37 H37A 118.2 . .
C38 C37 H37A 118.2 . .
C39 C38 C37 118.2(12) . .
C39 C38 H38A 120.9 . .
C37 C38 H38A 120.9 . .
C38 C39 C40 121.3(12) . .
C38 C39 H39A 119.3 . .
C40 C39 H39A 119.3 . .
C39 C40 C42 123.9(13) . .
C39 C40 C41 115.2(12) . .
C42 C40 C41 120.9(13) . .
N7 C41 C40 124.5(11) . .
N7 C41 C41 116.9(6) . 2_755
C40 C41 C41 118.6(8) . 2_755
C40 C42 C42 120.5(8) . 2_755
C40 C42 H42A 119.7 . .
C42 C42 H42A 119.7 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 1.715(7) .
Nb1 O6 1.954(6) .
Nb1 O11 1.980(6) .
Nb1 O8 1.990(6) 7_655
Nb1 O12 2.089(6) .
Nb1 O13 2.535(5) .
Nb1 Nb2 3.2946(15) .
Nb1 Nb4 3.3197(14) 7_655
Nb1 Nb5 3.3539(14) .
Nb2 O10 1.829(6) .
Nb2 O12 1.843(6) .
Nb2 O14 1.988(5) .
Nb2 O2 1.991(5) .
Nb2 O13 2.241(5) .
Nb2 O13 2.243(5) 7_655
Nb2 Nb3 3.2759(15) .
Nb2 Nb4 3.3499(14) 7_655
Nb3 O3 1.714(7) .
Nb3 O6 1.962(6) 7_655
Nb3 O7 1.978(6) .
Nb3 O9 1.994(6) .
Nb3 O10 2.086(6) .
Nb3 O13 2.525(5) 7_655
Nb3 Nb4 3.3436(14) .
Nb3 Nb5 3.3453(15) 7_655
Nb4 O4 1.770(6) .
Nb4 O8 1.879(6) .
Nb4 O9 1.901(6) .
Nb4 O14 2.116(6) .
Nb4 O2 2.122(6) 7_655
Nb4 O13 2.362(5) 7_655
Nb4 Nb5 3.2879(14) .
Nb4 Nb1 3.3197(14) 7_655
Nb4 Nb2 3.3499(14) 7_655
Nb5 O5 1.767(6) .
Nb5 O7 1.900(6) 7_655
Nb5 O11 1.904(6) .
Nb5 O14 2.104(6) .
Nb5 O2 2.119(5) 7_655
Nb5 O13 2.387(5) .
Nb5 Nb3 3.3453(15) 7_655
Ni1 O4 2.051(6) .
Ni1 N1 2.081(7) .
Ni1 N2 2.088(8) .
Ni1 N4 2.092(8) .
Ni1 O5 2.101(6) .
Ni1 N3 2.105(8) .
Ni2 N7 2.078(8) 2_755
Ni2 N7 2.078(8) .
Ni2 N6 2.090(8) 2_755
Ni2 N6 2.090(8) .
Ni2 N5 2.104(8) 2_755
Ni2 N5 2.104(8) .
O2 Nb5 2.119(5) 7_655
O2 Nb4 2.122(6) 7_655
O6 Nb3 1.962(6) 7_655
O7 Nb5 1.900(6) 7_655
O8 Nb1 1.990(6) 7_655
O13 Nb2 2.243(5) 7_655
O13 Nb4 2.362(5) 7_655
O13 Nb3 2.525(5) 7_655
N1 C1 1.315(11) .
N1 C5 1.362(11) .
N2 C12 1.317(12) .
N2 C9 1.329(12) .
N3 C13 1.326(10) .
N3 C17 1.353(11) .
N4 C24 1.332(11) .
N4 C21 1.350(12) .
N5 C25 1.330(13) .
N5 C29 1.377(12) .
N6 C36 1.315(13) .
N6 C33 1.345(13) .
N7 C37 1.306(12) .
N7 C41 1.348(13) .
C1 C2 1.409(14) .
C1 H1A 0.9300 .
C2 C3 1.339(17) .
C2 H2A 0.9300 .
C3 C4 1.382(16) .
C3 H3A 0.9300 .
C4 C5 1.400(13) .
C4 C6 1.442(17) .
C5 C9 1.415(13) .
C6 C7 1.350(18) .
C6 H6A 0.9300 .
C7 C8 1.431(18) .
C7 H7A 0.9300 .
C8 C9 1.426(14) .
C8 C10 1.431(17) .
C10 C11 1.298(19) .
C10 H10A 0.9300 .
C11 C12 1.389(18) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.368(14) .
C13 H13A 0.9300 .
C14 C15 1.360(14) .
C14 H14A 0.9300 .
C15 C16 1.410(13) .
C15 H15A 0.9300 .
C16 C17 1.374(13) .
C16 C18 1.427(14) .
C17 C21 1.450(12) .
C18 C19 1.338(13) .
C18 H18A 0.9300 .
C19 C20 1.408(14) .
C19 H19A 0.9300 .
C20 C21 1.384(13) .
C20 C22 1.429(13) .
C22 C23 1.339(15) .
C22 H22A 0.9300 .
C23 C24 1.379(14) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.426(17) .
C25 H25A 0.9300 .
C26 C27 1.37(2) .
C26 H26A 0.9300 .
C27 C28 1.38(2) .
C27 H27A 0.9300 .
C28 C29 1.350(16) .
C28 C30 1.41(2) .
C29 C33 1.411(15) .
C30 C31 1.32(2) .
C30 H30A 0.9300 .
C31 C32 1.42(2) .
C31 H31A 0.9300 .
C32 C34 1.40(2) .
C32 C33 1.429(14) .
C34 C35 1.26(2) .
C34 H34A 0.9300 .
C35 C36 1.405(18) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C38 1.392(15) .
C37 H37A 0.9300 .
C38 C39 1.365(18) .
C38 H38A 0.9300 .
C39 C40 1.380(18) .
C39 H39A 0.9300 .
C40 C42 1.396(17) .
C40 C41 1.408(15) .
C41 C41 1.47(2) 2_755
C42 C42 1.40(3) 2_755
C42 H42A 0.9300 .
