#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500364.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_4500364
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            'C60 H52 N12 Nb10 Ni3 O30'
_chemical_formula_weight         2526.37
_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                 107.673(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.250(7)
_cell_length_b                   18.765(6)
_cell_length_c                   17.720(5)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.17
_cell_volume                     7683(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  0.7024
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0220
_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)+(0.0334P)²+13.4545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                6024
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014829_si_002.cif
_cod_data_source_block           njy1(1)
_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               4500364
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 0.277014(11) -0.103713(13) -0.519307(15) 0.01912(7) Uani 1 1 d .
Nb2 Nb 0.149311(11) -0.160157(14) -0.515983(16) 0.02019(7) Uani 1 1 d .
Nb3 Nb 0.141246(11) -0.298419(15) -0.398722(16) 0.02180(7) Uani 1 1 d .
Nb4 Nb 0.270279(11) -0.238641(14) -0.397010(14) 0.01742(7) Uani 1 1 d .
Nb5 Nb 0.396161(11) -0.179662(14) -0.402496(15) 0.02054(7) Uani 1 1 d .
Ni1 Ni 0.164463(17) 0.02840(2) -0.54405(2) 0.02452(10) Uani 1 1 d .
Ni2 Ni 0.5000 -0.06928(3) -0.2500 0.02385(13) Uani 1 2 d S
O1 O 0.24254(9) -0.01964(11) -0.53349(13) 0.0284(5) Uani 1 1 d .
O2 O 0.12866(9) -0.06924(11) -0.52728(13) 0.0293(5) Uani 1 1 d .
O3 O 0.10755(11) -0.31168(14) -0.32677(14) 0.0386(6) Uani 1 1 d .
O4 O 0.29490(8) -0.33820(10) -0.41145(11) 0.0207(4) Uani 1 1 d .
O5 O 0.45583(9) -0.14782(12) -0.32608(12) 0.0291(5) Uani 1 1 d .
O6 O 0.31495(9) -0.11266(11) -0.59753(12) 0.0234(4) Uani 1 1 d .
O7 O 0.09425(9) -0.21438(11) -0.59549(12) 0.0255(5) Uani 1 1 d .
O8 O 0.41547(9) -0.17353(11) -0.50088(12) 0.0247(5) Uani 1 1 d .
O9 O 0.12665(9) -0.19625(11) -0.42919(12) 0.0248(5) Uani 1 1 d .
O10 O 0.22372(9) -0.26060(11) -0.33626(11) 0.0240(5) Uani 1 1 d .
O11 O 0.34045(9) -0.20582(11) -0.33612(12) 0.0241(5) Uani 1 1 d .
O12 O 0.34638(9) -0.09471(11) -0.43209(12) 0.0241(5) Uani 1 1 d .
O13 O 0.23439(8) -0.14575(10) -0.43951(11) 0.0203(4) Uani 1 1 d .
O14 O 0.19571(8) -0.27544(10) -0.50031(11) 0.0190(4) Uani 1 1 d .
N1 N 0.19191(11) 0.05246(14) -0.42291(15) 0.0284(6) Uani 1 1 d .
N2 N 0.09671(11) 0.09461(14) -0.53306(16) 0.0296(6) Uani 1 1 d .
N3 N 0.12867(13) 0.01795(17) -0.66678(17) 0.0408(7) Uani 1 1 d .
N4 N 0.20253(14) 0.11341(15) -0.58470(19) 0.0390(7) Uani 1 1 d .
N5 N 0.44544(12) -0.05926(15) -0.18197(16) 0.0330(6) Uani 1 1 d .
N6 N 0.54008(12) 0.01310(15) -0.17108(18) 0.0367(7) Uani 1 1 d .
C1 C 0.23872(16) 0.0264(2) -0.3692(2) 0.0400(9) Uani 1 1 d .
H1A H 0.2624 -0.0049 -0.3858 0.048 Uiso 1 1 calc R
C2 C 0.25350(18) 0.0439(2) -0.2899(2) 0.0505(10) Uani 1 1 d .
H2A H 0.2861 0.0241 -0.2537 0.061 Uiso 1 1 calc R
C3 C 0.21894(18) 0.0915(2) -0.2651(2) 0.0466(10) Uani 1 1 d .
H3A H 0.2283 0.1051 -0.2122 0.056 Uiso 1 1 calc R
C4 C 0.17082(16) 0.1181(2) -0.3198(2) 0.0403(9) Uani 1 1 d .
H4A H 0.1469 0.1500 -0.3043 0.048 Uiso 1 1 calc R
C5 C 0.15764(14) 0.09751(17) -0.39863(19) 0.0297(7) Uani 1 1 d .
C6 C 0.10509(14) 0.12194(18) -0.4607(2) 0.0301(7) Uani 1 1 d .
C7 C 0.06635(17) 0.1703(2) -0.4448(3) 0.0483(10) Uani 1 1 d .
H7A H 0.0728 0.1886 -0.3941 0.058 Uiso 1 1 calc R
C8 C 0.01819(17) 0.1904(2) -0.5058(3) 0.0516(11) Uani 1 1 d .
H8A H -0.0085 0.2221 -0.4964 0.062 Uiso 1 1 calc R
C9 C 0.01020(17) 0.1636(2) -0.5793(3) 0.0486(10) Uani 1 1 d .
H9A H -0.0217 0.1773 -0.6212 0.058 Uiso 1 1 calc R
C10 C 0.04993(16) 0.1158(2) -0.5915(2) 0.0426(9) Uani 1 1 d .
H10A H 0.0441 0.0975 -0.6422 0.051 Uiso 1 1 calc R
C11 C 0.08949(18) -0.0315(3) -0.7044(2) 0.0524(11) Uani 1 1 d .
H11A H 0.0794 -0.0670 -0.6743 0.063 Uiso 1 1 calc R
C12 C 0.0639(2) -0.0319(3) -0.7849(3) 0.0695(15) Uani 1 1 d .
H12A H 0.0367 -0.0666 -0.8086 0.083 Uiso 1 1 calc R
C13 C 0.0787(3) 0.0189(4) -0.8296(3) 0.0830(19) Uani 1 1 d .
H13A H 0.0620 0.0191 -0.8842 0.100 Uiso 1 1 calc R
C14 C 0.1182(2) 0.0696(3) -0.7940(3) 0.0699(16) Uani 1 1 d .
H14A H 0.1288 0.1045 -0.8243 0.084 Uiso 1 1 calc R
C15 C 0.14306(19) 0.0691(2) -0.7104(2) 0.0489(11) Uani 1 1 d .
C16 C 0.1851(2) 0.1207(2) -0.6653(3) 0.0520(12) Uani 1 1 d .
C17 C 0.2080(3) 0.1740(3) -0.7004(4) 0.0758(16) Uani 1 1 d .
H17A H 0.1952 0.1794 -0.7552 0.091 Uiso 1 1 calc R
C18 C 0.2481(3) 0.2174(3) -0.6567(4) 0.0834(18) Uani 1 1 d .
H18A H 0.2624 0.2539 -0.6808 0.100 Uiso 1 1 calc R
C19 C 0.2690(2) 0.2088(2) -0.5744(4) 0.0700(15) Uani 1 1 d .
H19A H 0.2982 0.2377 -0.5431 0.084 Uiso 1 1 calc R
C20 C 0.2440(2) 0.1550(2) -0.5415(3) 0.0513(11) Uani 1 1 d .
H20A H 0.2571 0.1480 -0.4869 0.062 Uiso 1 1 calc R
C21 C 0.40029(16) -0.1013(2) -0.1864(2) 0.0446(9) Uani 1 1 d .
H21A H 0.3926 -0.1391 -0.2220 0.054 Uiso 1 1 calc R
C22 C 0.36483(19) -0.0907(3) -0.1402(3) 0.0581(12) Uani 1 1 d .
H22A H 0.3334 -0.1207 -0.1452 0.070 Uiso 1 1 calc R
C23 C 0.3758(2) -0.0361(3) -0.0869(3) 0.0603(13) Uani 1 1 d .
H23A H 0.3522 -0.0287 -0.0550 0.072 Uiso 1 1 calc R
C24 C 0.4221(2) 0.0077(2) -0.0811(2) 0.0514(11) Uani 1 1 d .
H24A H 0.4302 0.0453 -0.0452 0.062 Uiso 1 1 calc R
C25 C 0.45658(15) -0.00481(19) -0.1293(2) 0.0358(8) Uani 1 1 d .
C26 C 0.50755(16) 0.03917(19) -0.1280(2) 0.0373(8) Uani 1 1 d .
C27 C 0.52117(19) 0.1024(2) -0.0856(3) 0.0551(11) Uani 1 1 d .
H27A H 0.4979 0.1198 -0.0565 0.066 Uiso 1 1 calc R
C28 C 0.5699(2) 0.1385(3) -0.0878(3) 0.0747(16) Uani 1 1 d .
H28A H 0.5798 0.1811 -0.0602 0.090 Uiso 1 1 calc R
C29 C 0.6041(2) 0.1122(3) -0.1305(3) 0.0683(14) Uani 1 1 d .
H29A H 0.6373 0.1362 -0.1318 0.082 Uiso 1 1 calc R
C30 C 0.58763(17) 0.0489(2) -0.1715(3) 0.0528(11) Uani 1 1 d .
H30A H 0.6106 0.0307 -0.2005 0.063 Uiso 1 1 calc R
O1W O 0.0634(3) -0.2284(3) -0.2285(4) 0.071(2) Uani 0.50 1 d P
O2W O 0.0418(6) -0.2031(7) -0.7763(5) 0.173(6) Uani 0.50 1 d P
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 106.83(9) . .
O1 Nb1 O12 107.32(10) . .
O6 Nb1 O12 95.50(9) . .
O1 Nb1 O4 96.13(9) . 7_544
O6 Nb1 O4 91.61(9) . 7_544
O12 Nb1 O4 152.23(8) . 7_544
O1 Nb1 O13 96.92(9) . .
O6 Nb1 O13 153.20(8) . .
O12 Nb1 O13 88.93(8) . .
O4 Nb1 O13 73.35(8) 7_544 .
O1 Nb1 O14 168.17(8) . 7_544
O6 Nb1 O14 81.11(8) . 7_544
O12 Nb1 O14 80.07(8) . 7_544
O4 Nb1 O14 74.56(7) 7_544 7_544
O13 Nb1 O14 73.63(7) . 7_544
O1 Nb1 Nb2 83.26(7) . .
O6 Nb1 Nb2 130.92(6) . .
O12 Nb1 Nb2 127.93(6) . .
O4 Nb1 Nb2 39.33(5) 7_544 .
O13 Nb1 Nb2 39.04(5) . .
O14 Nb1 Nb2 84.91(5) 7_544 .
O1 Nb1 Nb5 139.12(7) . .
O6 Nb1 Nb5 83.91(6) . .
O12 Nb1 Nb5 31.81(6) . .
O4 Nb1 Nb5 123.42(6) 7_544 .
O13 Nb1 Nb5 86.17(6) . .
O14 Nb1 Nb5 48.97(5) 7_544 .
Nb2 Nb1 Nb5 119.74(2) . .
O1 Nb1 Nb3 138.28(7) . 7_544
O6 Nb1 Nb3 31.45(6) . 7_544
O12 Nb1 Nb3 84.70(7) . 7_544
O4 Nb1 Nb3 87.58(6) 7_544 7_544
O13 Nb1 Nb3 123.65(6) . 7_544
O14 Nb1 Nb3 50.10(5) 7_544 7_544
Nb2 Nb1 Nb3 121.115(19) . 7_544
Nb5 Nb1 Nb3 61.08(2) . 7_544
O1 Nb1 Nb4 129.90(7) . 7_544
O6 Nb1 Nb4 76.97(6) . 7_544
O12 Nb1 Nb4 122.25(6) . 7_544
O4 Nb1 Nb4 34.29(5) 7_544 7_544
O13 Nb1 Nb4 78.34(5) . 7_544
O14 Nb1 Nb4 42.22(5) 7_544 7_544
Nb2 Nb1 Nb4 61.725(9) . 7_544
Nb5 Nb1 Nb4 90.751(19) . 7_544
Nb3 Nb1 Nb4 59.397(18) 7_544 7_544
O2 Nb2 O9 106.98(10) . .
O2 Nb2 O7 108.58(10) . .
O9 Nb2 O7 95.60(9) . .
O2 Nb2 O13 97.86(9) . .
O9 Nb2 O13 89.57(8) . .
O7 Nb2 O13 150.13(8) . .
O2 Nb2 O4 98.93(9) . 7_544
O9 Nb2 O4 150.74(8) . 7_544
O7 Nb2 O4 88.68(9) . 7_544
O13 Nb2 O4 73.37(8) . 7_544
O2 Nb2 O14 168.84(8) . .
O9 Nb2 O14 80.07(8) . .
O7 Nb2 O14 78.76(8) . .
O13 Nb2 O14 73.19(7) . .
O4 Nb2 O14 72.39(7) 7_544 .
O2 Nb2 Nb1 85.61(7) . .
O9 Nb2 Nb1 129.18(6) . .
O7 Nb2 Nb1 127.46(6) . .
O13 Nb2 Nb1 39.61(5) . .
O4 Nb2 Nb1 38.78(5) 7_544 .
O14 Nb2 Nb1 83.23(5) . .
O3 Nb3 O8 105.79(11) . 7_544
O3 Nb3 O6 106.29(11) . 7_544
O8 Nb3 O6 88.80(9) 7_544 7_544
O3 Nb3 O9 104.68(11) . .
O8 Nb3 O9 89.68(9) 7_544 .
O6 Nb3 O9 148.20(8) 7_544 .
O3 Nb3 O10 104.38(10) . .
O8 Nb3 O10 149.82(8) 7_544 .
O6 Nb3 O10 82.41(9) 7_544 .
O9 Nb3 O10 83.10(9) . .
O3 Nb3 O14 177.01(9) . .
O8 Nb3 O14 77.16(8) 7_544 .
O6 Nb3 O14 74.01(7) 7_544 .
O9 Nb3 O14 74.69(7) . .
O10 Nb3 O14 72.67(7) . .
O3 Nb3 Nb4 134.27(8) . .
O8 Nb3 Nb4 119.93(6) 7_544 .
O6 Nb3 Nb4 76.83(6) 7_544 .
O9 Nb3 Nb4 76.50(6) . .
O10 Nb3 Nb4 29.91(5) . .
O14 Nb3 Nb4 42.77(4) . .
O3 Nb3 Nb1 135.84(9) . 7_544
O8 Nb3 Nb1 78.66(6) 7_544 7_544
O6 Nb3 Nb1 29.70(6) 7_544 7_544
O9 Nb3 Nb1 119.39(6) . 7_544
O10 Nb3 Nb1 79.54(6) . 7_544
O14 Nb3 Nb1 44.70(4) . 7_544
Nb4 Nb3 Nb1 60.465(18) . 7_544
O11 Nb4 O10 111.10(9) . .
O11 Nb4 O13 98.65(9) . .
O10 Nb4 O13 98.22(9) . .
O11 Nb4 O4 97.47(9) . .
O10 Nb4 O4 97.26(9) . .
O13 Nb4 O4 151.88(8) . .
O11 Nb4 O14 86.15(8) . 7_544
O10 Nb4 O14 162.72(8) . 7_544
O13 Nb4 O14 79.34(7) . 7_544
O4 Nb4 O14 78.91(8) . 7_544
O11 Nb4 O14 163.32(8) . .
O10 Nb4 O14 85.56(8) . .
O13 Nb4 O14 79.07(8) . .
O4 Nb4 O14 78.88(8) . .
O14 Nb4 O14 77.18(8) 7_544 .
O11 Nb4 Nb5 36.18(6) . .
O10 Nb4 Nb5 147.28(6) . .
O13 Nb4 Nb5 89.84(6) . .
O4 Nb4 Nb5 89.70(6) . .
O14 Nb4 Nb5 49.98(5) 7_544 .
O14 Nb4 Nb5 127.16(5) . .
O11 Nb4 Nb3 145.93(7) . .
O10 Nb4 Nb3 34.83(6) . .
O13 Nb4 Nb3 89.42(6) . .
O4 Nb4 Nb3 90.02(6) . .
O14 Nb4 Nb3 127.91(5) 7_544 .
O14 Nb4 Nb3 50.74(5) . .
Nb5 Nb4 Nb3 177.880(10) . .
O11 Nb4 Nb1 133.83(7) . 7_544
O10 Nb4 Nb1 82.65(7) . 7_544
O13 Nb4 Nb1 123.62(6) . 7_544
O4 Nb4 Nb1 36.36(6) . 7_544
O14 Nb4 Nb1 84.56(5) 7_544 7_544
O14 Nb4 Nb1 44.63(5) . 7_544
Nb5 Nb4 Nb1 118.804(11) . 7_544
Nb3 Nb4 Nb1 60.139(9) . 7_544
O5 Nb5 O8 107.75(10) . .
O5 Nb5 O12 102.96(10) . .
O8 Nb5 O12 90.48(9) . .
O5 Nb5 O7 106.14(9) . 7_544
O8 Nb5 O7 88.96(9) . 7_544
O12 Nb5 O7 149.60(8) . 7_544
O5 Nb5 O11 99.61(9) . .
O8 Nb5 O11 152.64(8) . .
O12 Nb5 O11 83.80(9) . .
O7 Nb5 O11 82.87(9) 7_544 .
O5 Nb5 O14 173.09(8) . 7_544
O8 Nb5 O14 79.03(8) . 7_544
O12 Nb5 O14 75.22(7) . 7_544
O7 Nb5 O14 74.84(7) 7_544 7_544
O11 Nb5 O14 73.64(7) . 7_544
O5 Nb5 Nb4 130.39(7) . .
O8 Nb5 Nb4 121.85(6) . .
O12 Nb5 Nb4 77.31(6) . .
O7 Nb5 Nb4 77.26(6) 7_544 .
O11 Nb5 Nb4 30.81(5) . .
O14 Nb5 Nb4 42.83(5) 7_544 .
O5 Nb5 Nb1 133.68(8) . .
O8 Nb5 Nb1 79.41(6) . .
O12 Nb5 Nb1 30.80(6) . .
O7 Nb5 Nb1 119.90(6) 7_544 .
O11 Nb5 Nb1 82.16(6) . .
O14 Nb5 Nb1 45.09(5) 7_544 .
Nb4 Nb5 Nb1 61.40(2) . .
O1 Ni1 N4 82.78(10) . .
O1 Ni1 O2 90.78(9) . .
N4 Ni1 O2 166.14(11) . .
O1 Ni1 N3 97.68(10) . .
N4 Ni1 N3 78.43(13) . .
O2 Ni1 N3 90.37(11) . .
O1 Ni1 N1 90.23(10) . .
N4 Ni1 N1 98.83(12) . .
O2 Ni1 N1 93.43(10) . .
N3 Ni1 N1 171.19(11) . .
O1 Ni1 N2 165.87(10) . .
N4 Ni1 N2 91.16(11) . .
O2 Ni1 N2 97.71(10) . .
N3 Ni1 N2 93.56(11) . .
N1 Ni1 N2 78.06(10) . .
N5 Ni2 N5 169.49(16) . 2_654
N5 Ni2 O5 98.62(10) . .
N5 Ni2 O5 88.91(10) 2_654 .
N5 Ni2 O5 88.91(10) . 2_654
N5 Ni2 O5 98.62(10) 2_654 2_654
O5 Ni2 O5 88.87(13) . 2_654
N5 Ni2 N6 78.07(12) . .
N5 Ni2 N6 94.17(12) 2_654 .
O5 Ni2 N6 176.30(10) . .
O5 Ni2 N6 92.68(10) 2_654 .
N5 Ni2 N6 94.17(12) . 2_654
N5 Ni2 N6 78.07(12) 2_654 2_654
O5 Ni2 N6 92.68(10) . 2_654
O5 Ni2 N6 176.30(10) 2_654 2_654
N6 Ni2 N6 85.96(16) . 2_654
Nb1 O1 Ni1 142.01(12) . .
Nb2 O2 Ni1 138.22(12) . .
Nb4 O4 Nb1 109.34(9) . 7_544
Nb4 O4 Nb2 111.06(9) . 7_544
Nb1 O4 Nb2 101.89(9) 7_544 7_544
Nb5 O5 Ni2 152.60(13) . .
Nb1 O6 Nb3 118.86(10) . 7_544
Nb2 O7 Nb5 118.82(10) . 7_544
Nb5 O8 Nb3 120.32(10) . 7_544
Nb2 O9 Nb3 119.26(10) . .
Nb4 O10 Nb3 115.26(10) . .
Nb4 O11 Nb5 113.01(10) . .
Nb1 O12 Nb5 117.39(10) . .
Nb4 O13 Nb2 111.10(9) . .
Nb4 O13 Nb1 109.23(9) . .
Nb2 O13 Nb1 101.35(8) . .
Nb4 O14 Nb4 102.82(8) 7_544 .
Nb4 O14 Nb1 94.45(7) 7_544 7_544
Nb4 O14 Nb1 93.15(7) . 7_544
Nb4 O14 Nb2 94.29(7) 7_544 .
Nb4 O14 Nb2 92.86(7) . .
Nb1 O14 Nb2 168.04(9) 7_544 .
Nb4 O14 Nb5 87.19(7) 7_544 7_544
Nb4 O14 Nb5 169.98(9) . 7_544
Nb1 O14 Nb5 85.94(6) 7_544 7_544
Nb2 O14 Nb5 86.35(6) . 7_544
Nb4 O14 Nb3 170.68(9) 7_544 .
Nb4 O14 Nb3 86.49(7) . .
Nb1 O14 Nb3 85.20(6) 7_544 .
Nb2 O14 Nb3 84.85(6) . .
Nb5 O14 Nb3 83.49(6) 7_544 .
C1 N1 C5 118.5(3) . .
C1 N1 Ni1 126.1(2) . .
C5 N1 Ni1 115.4(2) . .
C6 N2 C10 118.2(3) . .
C6 N2 Ni1 114.7(2) . .
C10 N2 Ni1 126.9(2) . .
C15 N3 C11 118.3(4) . .
C15 N3 Ni1 115.7(3) . .
C11 N3 Ni1 125.8(3) . .
C20 N4 C16 119.1(4) . .
C20 N4 Ni1 126.4(3) . .
C16 N4 Ni1 114.2(3) . .
C21 N5 C25 118.4(3) . .
C21 N5 Ni2 125.2(3) . .
C25 N5 Ni2 116.4(2) . .
C30 N6 C26 118.4(3) . .
C30 N6 Ni2 126.0(3) . .
C26 N6 Ni2 114.2(2) . .
N1 C1 C2 122.8(4) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 118.8(4) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 118.7(3) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3 C4 C5 119.9(4) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
N1 C5 C4 121.4(3) . .
N1 C5 C6 115.7(3) . .
C4 C5 C6 122.9(3) . .
N2 C6 C7 121.8(3) . .
N2 C6 C5 116.0(3) . .
C7 C6 C5 122.2(3) . .
C8 C7 C6 118.8(4) . .
C8 C7 H7A 120.6 . .
C6 C7 H7A 120.6 . .
C9 C8 C7 119.4(4) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.3(4) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
N2 C10 C9 122.5(4) . .
N2 C10 H10A 118.8 . .
C9 C10 H10A 118.8 . .
N3 C11 C12 123.0(5) . .
N3 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C13 C12 C11 119.1(6) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 119.7(5) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C13 C14 C15 119.5(5) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
N3 C15 C14 120.3(5) . .
N3 C15 C16 114.9(3) . .
C14 C15 C16 124.8(4) . .
N4 C16 C17 120.3(5) . .
N4 C16 C15 116.7(3) . .
C17 C16 C15 123.0(5) . .
C18 C17 C16 120.4(5) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C17 C18 C19 120.6(5) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 116.9(5) . .
C20 C19 H19A 121.5 . .
C18 C19 H19A 121.5 . .
N4 C20 C19 122.5(5) . .
N4 C20 H20A 118.8 . .
C19 C20 H20A 118.8 . .
N5 C21 C22 122.2(4) . .
N5 C21 H21A 118.9 . .
C22 C21 H21A 118.9 . .
C23 C22 C21 119.7(4) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C24 119.1(4) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
C23 C24 C25 119.1(4) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
N5 C25 C24 121.4(4) . .
N5 C25 C26 115.0(3) . .
C24 C25 C26 123.6(4) . .
N6 C26 C27 122.2(4) . .
N6 C26 C25 114.8(3) . .
C27 C26 C25 123.0(4) . .
C28 C27 C26 118.1(4) . .
C28 C27 H27A 121.0 . .
C26 C27 H27A 121.0 . .
C27 C28 C29 120.6(4) . .
C27 C28 H28A 119.7 . .
C29 C28 H28A 119.7 . .
C28 C29 C30 118.1(4) . .
C28 C29 H29A 121.0 . .
C30 C29 H29A 121.0 . .
N6 C30 C29 122.6(4) . .
N6 C30 H30A 118.7 . .
C29 C30 H30A 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 1.767(2) .
Nb1 O6 1.890(2) .
Nb1 O12 1.915(2) .
Nb1 O4 2.106(2) 7_544
Nb1 O13 2.139(2) .
Nb1 O14 2.358(2) 7_544
Nb1 Nb2 3.2903(9) .
Nb1 Nb5 3.3215(8) .
Nb1 Nb3 3.3406(7) 7_544
Nb1 Nb4 3.3515(9) 7_544
Nb2 O2 1.772(2) .
Nb2 O9 1.908(2) .
Nb2 O7 1.913(2) .
Nb2 O13 2.114(2) .
Nb2 O4 2.131(2) 7_544
Nb2 O14 2.415(2) .
Nb3 O3 1.729(2) .
Nb3 O8 1.962(2) 7_544
Nb3 O6 1.990(2) 7_544
Nb3 O9 1.994(2) .
Nb3 O10 2.094(2) .
Nb3 O14 2.572(2) .
Nb3 Nb4 3.3155(10) .
Nb3 Nb1 3.3406(7) 7_544
Nb4 O11 1.823(2) .
Nb4 O10 1.828(2) .
Nb4 O13 1.991(2) .
Nb4 O4 2.001(2) .
Nb4 O14 2.230(2) 7_544
Nb4 O14 2.2556(19) .
Nb4 Nb5 3.2762(9) .
Nb4 Nb1 3.3515(9) 7_544
Nb5 O5 1.759(2) .
Nb5 O8 1.941(2) .
Nb5 O12 1.972(2) .
Nb5 O7 2.003(2) 7_544
Nb5 O11 2.101(2) .
Nb5 O14 2.512(2) 7_544
Ni1 O1 2.054(2) .
Ni1 N4 2.078(3) .
Ni1 O2 2.087(2) .
Ni1 N3 2.092(3) .
Ni1 N1 2.095(3) .
Ni1 N2 2.115(3) .
Ni2 N5 2.051(3) .
Ni2 N5 2.051(3) 2_654
Ni2 O5 2.064(2) .
Ni2 O5 2.064(2) 2_654
Ni2 N6 2.113(3) .
Ni2 N6 2.113(3) 2_654
O4 Nb1 2.106(2) 7_544
O4 Nb2 2.131(2) 7_544
O6 Nb3 1.990(2) 7_544
O7 Nb5 2.003(2) 7_544
O8 Nb3 1.962(2) 7_544
O14 Nb4 2.230(2) 7_544
O14 Nb1 2.358(2) 7_544
O14 Nb5 2.5120(19) 7_544
N1 C1 1.334(4) .
N1 C5 1.344(4) .
N2 C6 1.338(4) .
N2 C10 1.343(5) .
N3 C15 1.342(5) .
N3 C11 1.351(5) .
N4 C20 1.319(5) .
N4 C16 1.367(5) .
N5 C21 1.332(5) .
N5 C25 1.354(4) .
N6 C30 1.337(5) .
N6 C26 1.345(5) .
C1 C2 1.380(5) .
C1 H1A 0.9300 .
C2 C3 1.384(6) .
C2 H2A 0.9300 .
C3 C4 1.365(6) .
C3 H3A 0.9300 .
C4 C5 1.390(5) .
C4 H4A 0.9300 .
C5 C6 1.481(5) .
C6 C7 1.394(5) .
C7 C8 1.381(6) .
C7 H7A 0.9300 .
C8 C9 1.355(6) .
C8 H8A 0.9300 .
C9 C10 1.381(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.373(6) .
C11 H11A 0.9300 .
C12 C13 1.355(8) .
C12 H12A 0.9300 .
C13 C14 1.362(8) .
C13 H13A 0.9300 .
C14 C15 1.421(6) .
C14 H14A 0.9300 .
C15 C16 1.457(7) .
C16 C17 1.381(6) .
C17 C18 1.323(8) .
C17 H17A 0.9300 .
C18 C19 1.401(8) .
C18 H18A 0.9300 .
C19 C20 1.394(6) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.369(5) .
C21 H21A 0.9300 .
C22 C23 1.364(7) .
C22 H22A 0.9300 .
C23 C24 1.369(7) .
C23 H23A 0.9300 .
C24 C25 1.386(5) .
C24 H24A 0.9300 .
C25 C26 1.481(5) .
C26 C27 1.390(5) .
C27 C28 1.371(7) .
C27 H27A 0.9300 .
C28 C29 1.372(7) .
C28 H28A 0.9300 .
C29 C30 1.387(6) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
