#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500367.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_4500367
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 O36 Zn3'
_chemical_formula_weight         2978.77
_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                 121.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.946(4)
_cell_length_b                   17.356(2)
_cell_length_c                   24.704(3)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.35
_cell_volume                     10240(2)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24321
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.7563
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0526
_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)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                5358
_reflns_number_total             9901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014829_si_002.cif
_cod_data_source_block           njy1(4)
_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               4500367
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 0.76434(3) 0.06129(4) 0.07804(4) 0.0448(2) Uani 1 1 d .
Nb2 Nb 0.74396(3) 0.16697(4) -0.04374(4) 0.0346(2) Uani 1 1 d .
Nb3 Nb 0.72314(3) 0.27701(5) -0.16272(4) 0.0449(2) Uani 1 1 d .
Nb4 Nb 0.83717(3) 0.30716(4) -0.01898(4) 0.0364(2) Uani 1 1 d .
Nb5 Nb 0.85891(3) 0.19826(4) 0.10141(4) 0.0373(2) Uani 1 1 d .
Zn1 Zn 0.97488(4) 0.23012(6) 0.07779(5) 0.0445(3) Uani 1 1 d .
Zn2 Zn 1.0000 0.69732(8) 0.2500 0.0448(4) Uani 1 2 d S
O1 O 0.7672(3) -0.0372(3) 0.0918(3) 0.0631(19) Uani 1 1 d .
O2 O 0.6652(2) 0.1875(3) -0.0655(2) 0.0338(13) Uani 1 1 d .
O3 O 0.7108(3) 0.2601(4) -0.2377(3) 0.0666(19) Uani 1 1 d .
O4 O 0.9107(2) 0.3042(3) 0.0164(3) 0.0451(15) Uani 1 1 d .
O5 O 0.9306(2) 0.2039(3) 0.1253(3) 0.0450(15) Uani 1 1 d .
O6 O 0.7762(2) 0.1102(3) 0.1553(3) 0.0501(16) Uani 1 1 d .
O7 O 0.6478(2) 0.2757(3) -0.1719(3) 0.0461(15) Uani 1 1 d .
O8 O 0.8169(2) 0.4121(3) -0.0347(3) 0.0455(15) Uani 1 1 d .
O9 O 0.8058(2) 0.2784(3) -0.1057(3) 0.0438(14) Uani 1 1 d .
O10 O 0.7309(2) 0.1664(3) -0.1243(3) 0.0475(15) Uani 1 1 d .
O11 O 0.8415(2) 0.0913(3) 0.1017(3) 0.0471(15) Uani 1 1 d .
O12 O 0.7490(2) 0.0673(3) -0.0140(3) 0.0428(15) Uani 1 1 d .
O13 O 0.7583(2) 0.2036(3) 0.0506(2) 0.0363(13) Uani 1 1 d .
O14 O 0.8251(2) 0.1925(3) 0.0025(2) 0.0369(13) Uani 1 1 d .
N1 N 1.0310(3) 0.3073(4) 0.1508(3) 0.0474(19) Uani 1 1 d .
N2 N 1.0274(3) 0.2777(4) 0.0431(4) 0.052(2) Uani 1 1 d .
N3 N 1.0298(3) 0.1320(4) 0.1286(3) 0.0447(18) Uani 1 1 d .
N4 N 0.9387(3) 0.1361(4) 0.0099(3) 0.0477(19) Uani 1 1 d .
N5 N 0.9491(3) 0.6819(4) 0.2931(3) 0.0493(19) Uani 1 1 d .
N6 N 1.0452(3) 0.6093(4) 0.3208(4) 0.054(2) Uani 1 1 d .
N7 N 0.9512(4) 0.7934(4) 0.1926(4) 0.053(2) Uani 1 1 d .
C1 C 1.0323(5) 0.3212(5) 0.2040(5) 0.063(3) Uani 1 1 d .
H1A H 1.0051 0.2987 0.2100 0.076 Uiso 1 1 calc R
C2 C 1.0728(6) 0.3684(7) 0.2519(5) 0.081(4) Uani 1 1 d .
H2A H 1.0728 0.3768 0.2890 0.098 Uiso 1 1 calc R
C3 C 1.1120(5) 0.4013(7) 0.2430(6) 0.082(4) Uani 1 1 d .
H3A H 1.1391 0.4329 0.2743 0.098 Uiso 1 1 calc R
C4 C 1.1123(4) 0.3887(6) 0.1880(6) 0.069(3) Uani 1 1 d .
C5 C 1.0708(3) 0.3403(5) 0.1420(4) 0.045(2) Uani 1 1 d .
C6 C 1.1522(5) 0.4228(8) 0.1756(8) 0.100(5) Uani 1 1 d .
H6A H 1.1792 0.4561 0.2051 0.121 Uiso 1 1 calc R
C7 C 1.1508(5) 0.4073(8) 0.1224(8) 0.098(5) Uani 1 1 d .
H7A H 1.1780 0.4288 0.1161 0.118 Uiso 1 1 calc R
C8 C 1.1085(5) 0.3581(7) 0.0734(7) 0.079(4) Uani 1 1 d .
C9 C 1.0689(4) 0.3238(5) 0.0849(5) 0.052(3) Uani 1 1 d .
C10 C 1.1017(7) 0.3379(8) 0.0131(8) 0.095(5) Uani 1 1 d .
H10A H 1.1269 0.3576 0.0029 0.114 Uiso 1 1 calc R
C11 C 1.0610(7) 0.2928(8) -0.0280(7) 0.091(4) Uani 1 1 d .
H11A H 1.0574 0.2799 -0.0665 0.109 Uiso 1 1 calc R
C12 C 1.0236(5) 0.2653(6) -0.0112(6) 0.071(3) Uani 1 1 d .
H12A H 0.9936 0.2358 -0.0410 0.085 Uiso 1 1 calc R
C13 C 1.0753(4) 0.1299(6) 0.1858(5) 0.059(3) Uani 1 1 d .
H13A H 1.0901 0.1762 0.2068 0.071 Uiso 1 1 calc R
C14 C 1.1024(4) 0.0611(6) 0.2166(5) 0.059(3) Uani 1 1 d .
H14A H 1.1344 0.0622 0.2568 0.071 Uiso 1 1 calc R
C15 C 1.0807(4) -0.0077(6) 0.1861(5) 0.060(3) Uani 1 1 d .
H15A H 1.0985 -0.0536 0.2055 0.072 Uiso 1 1 calc R
C16 C 1.0320(4) -0.0087(6) 0.1261(4) 0.051(2) Uani 1 1 d .
C17 C 1.0078(3) 0.0637(5) 0.0992(4) 0.043(2) Uani 1 1 d .
C18 C 1.0070(4) -0.0781(6) 0.0934(5) 0.062(3) Uani 1 1 d .
H18A H 1.0226 -0.1254 0.1118 0.074 Uiso 1 1 calc R
C19 C 0.9605(5) -0.0750(6) 0.0351(5) 0.066(3) Uani 1 1 d .
H19A H 0.9442 -0.1209 0.0142 0.079 Uiso 1 1 calc R
C20 C 0.9350(4) -0.0032(5) 0.0041(4) 0.047(2) Uani 1 1 d .
C21 C 0.9591(3) 0.0643(5) 0.0360(4) 0.045(2) Uani 1 1 d .
C22 C 0.8870(4) 0.0023(6) -0.0573(5) 0.067(3) Uani 1 1 d .
H22A H 0.8684 -0.0421 -0.0792 0.080 Uiso 1 1 calc R
C23 C 0.8682(4) 0.0723(6) -0.0840(5) 0.061(3) Uani 1 1 d .
H23A H 0.8380 0.0767 -0.1252 0.073 Uiso 1 1 calc R
C24 C 0.8952(4) 0.1382(6) -0.0485(4) 0.056(3) Uani 1 1 d .
H24A H 0.8816 0.1861 -0.0670 0.067 Uiso 1 1 calc R
C25 C 0.9043(5) 0.7207(7) 0.2830(5) 0.074(3) Uani 1 1 d .
H25A H 0.8920 0.7629 0.2558 0.089 Uiso 1 1 calc R
C26 C 0.8757(6) 0.6988(10) 0.3128(7) 0.104(5) Uani 1 1 d .
H26A H 0.8429 0.7247 0.3024 0.125 Uiso 1 1 calc R
C27 C 0.8931(7) 0.6431(10) 0.3549(7) 0.101(5) Uani 1 1 d .
H27A H 0.8746 0.6322 0.3763 0.121 Uiso 1 1 calc R
C28 C 0.9388(6) 0.6017(8) 0.3664(5) 0.077(4) Uani 1 1 d .
C29 C 0.9666(5) 0.6223(5) 0.3353(4) 0.056(3) Uani 1 1 d .
C30 C 0.9616(8) 0.5379(10) 0.4116(7) 0.111(6) Uani 1 1 d .
H30A H 0.9437 0.5231 0.4329 0.133 Uiso 1 1 calc R
C31 C 1.0067(9) 0.5013(9) 0.4225(7) 0.119(7) Uani 1 1 d .
H31A H 1.0199 0.4606 0.4512 0.142 Uiso 1 1 calc R
C32 C 1.0360(6) 0.5215(6) 0.3922(5) 0.081(4) Uani 1 1 d .
C33 C 1.0167(4) 0.5834(5) 0.3487(4) 0.052(3) Uani 1 1 d .
C34 C 1.0856(8) 0.4865(8) 0.4055(7) 0.120(8) Uani 1 1 d .
H34A H 1.0998 0.4449 0.4332 0.144 Uiso 1 1 calc R
C35 C 1.1128(6) 0.5132(8) 0.3779(7) 0.114(6) Uani 1 1 d .
H35A H 1.1465 0.4902 0.3876 0.136 Uiso 1 1 calc R
C36 C 1.0920(4) 0.5752(6) 0.3344(5) 0.071(3) Uani 1 1 d .
H36A H 1.1116 0.5917 0.3154 0.086 Uiso 1 1 calc R
C37 C 0.9042(5) 0.7929(6) 0.1370(5) 0.067(3) Uani 1 1 d .
H37A H 0.8881 0.7457 0.1189 0.080 Uiso 1 1 calc R
C38 C 0.8775(5) 0.8609(8) 0.1039(6) 0.085(4) Uani 1 1 d .
H38A H 0.8446 0.8587 0.0645 0.102 Uiso 1 1 calc R
C39 C 0.9009(7) 0.9298(8) 0.1312(8) 0.100(5) Uani 1 1 d .
H39A H 0.8836 0.9751 0.1098 0.119 Uiso 1 1 calc R
C40 C 0.9497(6) 0.9344(6) 0.1898(7) 0.079(4) Uani 1 1 d .
C41 C 0.9742(4) 0.8627(6) 0.2190(4) 0.061(3) Uani 1 1 d .
C42 C 0.9767(6) 1.0031(6) 0.2212(7) 0.120(9) Uani 1 1 d .
H42A H 0.9616 1.0499 0.2014 0.144 Uiso 1 1 calc R
O1W O 0.2319(4) 0.0312(6) 0.2456(4) 0.129(4) Uani 1 1 d .
O3W O 0.2861(5) 0.3709(9) 0.2645(6) 0.076(4) Uani 0.50 1 d P
O4W O 0.3094(7) 0.3492(10) 0.1834(8) 0.108(5) Uani 0.50 1 d PU
O5W O 0.2145(6) 0.6614(10) 0.4939(8) 0.106(6) Uani 0.50 1 d P
O6W O 0.1800(9) 0.1647(10) 0.1489(7) 0.121(7) Uani 0.50 1 d P
O7W O 0.2615(11) 0.5762(11) 0.4428(12) 0.179(11) Uani 0.50 1 d P
O2W O 0.2602(16) 0.726(2) 0.4150(16) 0.110(11) Uani 0.25 1 d PU
O8W O 1.2070(14) 0.582(2) 0.3137(15) 0.102(11) 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'
Zn Zn 0.2839 1.4301 '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 105.6(3) . .
O1 Nb1 O11 105.5(3) . .
O6 Nb1 O11 89.5(2) . .
O1 Nb1 O8 104.9(3) . 7_655
O6 Nb1 O8 89.5(2) . 7_655
O11 Nb1 O8 148.7(2) . 7_655
O1 Nb1 O12 103.0(3) . .
O6 Nb1 O12 151.4(2) . .
O11 Nb1 O12 83.4(2) . .
O8 Nb1 O12 82.7(2) 7_655 .
O1 Nb1 O13 176.3(3) . .
O6 Nb1 O13 78.0(2) . .
O11 Nb1 O13 74.69(19) . .
O8 Nb1 O13 74.51(18) 7_655 .
O12 Nb1 O13 73.37(18) . .
O1 Nb1 Nb2 133.8(2) . .
O6 Nb1 Nb2 120.61(16) . .
O11 Nb1 Nb2 76.76(16) . .
O8 Nb1 Nb2 76.95(16) 7_655 .
O12 Nb1 Nb2 30.79(13) . .
O13 Nb1 Nb2 42.58(12) . .
O1 Nb1 Nb4 134.7(2) . 7_655
O6 Nb1 Nb4 78.67(16) . 7_655
O11 Nb1 Nb4 119.74(15) . 7_655
O8 Nb1 Nb4 30.03(15) 7_655 7_655
O12 Nb1 Nb4 80.94(14) . 7_655
O13 Nb1 Nb4 45.06(11) . 7_655
Nb2 Nb1 Nb4 61.09(2) . 7_655
O10 Nb2 O12 110.9(2) . .
O10 Nb2 O14 98.6(2) . .
O12 Nb2 O14 98.6(2) . .
O10 Nb2 O2 97.9(2) . .
O12 Nb2 O2 96.9(2) . .
O14 Nb2 O2 151.6(2) . .
O10 Nb2 O13 163.9(2) . .
O12 Nb2 O13 85.2(2) . .
O14 Nb2 O13 78.8(2) . .
O2 Nb2 O13 78.89(19) . .
O10 Nb2 O13 86.6(2) . 7_655
O12 Nb2 O13 162.5(2) . 7_655
O14 Nb2 O13 78.46(19) . 7_655
O2 Nb2 O13 79.59(19) . 7_655
O13 Nb2 O13 77.22(19) . 7_655
O10 Nb2 Nb3 35.77(17) . .
O12 Nb2 Nb3 146.65(18) . .
O14 Nb2 Nb3 90.22(15) . .
O2 Nb2 Nb3 89.82(14) . .
O13 Nb2 Nb3 128.09(13) . .
O13 Nb2 Nb3 50.88(13) 7_655 .
O10 Nb2 Nb1 146.03(17) . .
O12 Nb2 Nb1 35.15(17) . .
O14 Nb2 Nb1 89.69(15) . .
O2 Nb2 Nb1 89.38(14) . .
O13 Nb2 Nb1 50.10(12) . .
O13 Nb2 Nb1 127.32(13) 7_655 .
Nb3 Nb2 Nb1 178.16(3) . .
O3 Nb3 O6 104.9(3) . 7_655
O3 Nb3 O9 106.0(3) . .
O6 Nb3 O9 88.3(2) 7_655 .
O3 Nb3 O7 105.4(3) . .
O6 Nb3 O7 88.9(2) 7_655 .
O9 Nb3 O7 148.2(2) . .
O3 Nb3 O10 104.3(3) . .
O6 Nb3 O10 150.9(2) 7_655 .
O9 Nb3 O10 83.2(2) . .
O7 Nb3 O10 84.1(2) . .
O3 Nb3 O13 177.8(3) . 7_655
O6 Nb3 O13 77.4(2) 7_655 7_655
O9 Nb3 O13 73.88(19) . 7_655
O7 Nb3 O13 74.56(19) . 7_655
O10 Nb3 O13 73.52(18) . 7_655
O3 Nb3 Nb2 134.8(2) . .
O6 Nb3 Nb2 120.37(17) 7_655 .
O9 Nb3 Nb2 76.82(16) . .
O7 Nb3 Nb2 77.40(16) . .
O10 Nb3 Nb2 30.51(15) . .
O13 Nb3 Nb2 43.01(11) 7_655 .
O3 Nb3 Nb4 135.5(2) . .
O6 Nb3 Nb4 77.76(16) 7_655 .
O9 Nb3 Nb4 29.79(16) . .
O7 Nb3 Nb4 119.13(16) . .
O10 Nb3 Nb4 81.13(15) . .
O13 Nb3 Nb4 44.61(11) 7_655 .
Nb2 Nb3 Nb4 61.06(2) . .
O4 Nb4 O8 106.1(2) . .
O4 Nb4 O9 106.6(3) . .
O8 Nb4 O9 96.1(2) . .
O4 Nb4 O2 97.8(2) . 7_655
O8 Nb4 O2 90.1(2) . 7_655
O9 Nb4 O2 151.9(2) . 7_655
O4 Nb4 O14 98.2(2) . .
O8 Nb4 O14 152.1(2) . .
O9 Nb4 O14 89.7(2) . .
O2 Nb4 O14 72.96(19) 7_655 .
O4 Nb4 O13 169.4(2) . 7_655
O8 Nb4 O13 80.9(2) . 7_655
O9 Nb4 O13 80.0(2) . 7_655
O2 Nb4 O13 73.94(18) 7_655 7_655
O14 Nb4 O13 73.27(18) . 7_655
O4 Nb4 Nb5 85.12(19) . .
O8 Nb4 Nb5 129.30(18) . .
O9 Nb4 Nb5 128.48(17) . .
O2 Nb4 Nb5 39.23(13) 7_655 .
O14 Nb4 Nb5 38.79(14) . .
O13 Nb4 Nb5 84.33(12) 7_655 .
O4 Nb4 Nb1 138.06(18) . 7_655
O8 Nb4 Nb1 31.99(16) . 7_655
O9 Nb4 Nb1 84.09(16) . 7_655
O2 Nb4 Nb1 86.94(13) 7_655 7_655
O14 Nb4 Nb1 122.73(13) . 7_655
O13 Nb4 Nb1 49.55(12) 7_655 7_655
Nb5 Nb4 Nb1 120.22(3) . 7_655
O4 Nb4 Nb3 137.67(19) . .
O8 Nb4 Nb3 85.06(16) . .
O9 Nb4 Nb3 31.06(16) . .
O2 Nb4 Nb3 123.31(13) 7_655 .
O14 Nb4 Nb3 86.09(14) . .
O13 Nb4 Nb3 49.50(12) 7_655 .
Nb5 Nb4 Nb3 119.51(3) . .
Nb1 Nb4 Nb3 61.25(2) 7_655 .
O5 Nb5 O7 108.3(3) . 7_655
O5 Nb5 O11 107.3(2) . .
O7 Nb5 O11 94.6(2) 7_655 .
O5 Nb5 O14 97.9(2) . .
O7 Nb5 O14 150.7(2) 7_655 .
O11 Nb5 O14 89.8(2) . .
O5 Nb5 O2 98.3(2) . 7_655
O7 Nb5 O2 90.0(2) 7_655 7_655
O11 Nb5 O2 151.0(2) . 7_655
O14 Nb5 O2 73.09(18) . 7_655
O5 Nb5 O13 168.8(2) . .
O7 Nb5 O13 79.9(2) 7_655 .
O11 Nb5 O13 79.03(19) . .
O14 Nb5 O13 72.59(18) . .
O2 Nb5 O13 73.60(18) 7_655 .
O5 Nb5 Nb4 85.19(18) . .
O7 Nb5 Nb4 129.01(17) 7_655 .
O11 Nb5 Nb4 128.94(18) . .
O14 Nb5 Nb4 39.13(13) . .
O2 Nb5 Nb4 39.03(14) 7_655 .
O13 Nb5 Nb4 83.70(12) . .
O4 Zn1 N1 101.8(2) . .
O4 Zn1 O5 90.4(2) . .
N1 Zn1 O5 92.8(3) . .
O4 Zn1 N4 91.3(2) . .
N1 Zn1 N4 164.5(3) . .
O5 Zn1 N4 95.4(2) . .
O4 Zn1 N3 167.3(2) . .
N1 Zn1 N3 90.8(3) . .
O5 Zn1 N3 87.3(2) . .
N4 Zn1 N3 76.5(3) . .
O4 Zn1 N2 88.9(2) . .
N1 Zn1 N2 75.5(3) . .
O5 Zn1 N2 167.9(3) . .
N4 Zn1 N2 96.7(3) . .
N3 Zn1 N2 96.0(3) . .
N7 Zn2 N7 78.6(5) 2_755 .
N7 Zn2 N6 168.9(3) 2_755 2_755
N7 Zn2 N6 96.3(3) . 2_755
N7 Zn2 N6 96.3(3) 2_755 .
N7 Zn2 N6 168.9(3) . .
N6 Zn2 N6 90.3(4) 2_755 .
N7 Zn2 N5 93.8(3) 2_755 2_755
N7 Zn2 N5 97.1(3) . 2_755
N6 Zn2 N5 77.0(3) 2_755 2_755
N6 Zn2 N5 93.0(3) . 2_755
N7 Zn2 N5 97.1(3) 2_755 .
N7 Zn2 N5 93.8(3) . .
N6 Zn2 N5 93.0(3) 2_755 .
N6 Zn2 N5 77.0(3) . .
N5 Zn2 N5 166.0(4) 2_755 .
Nb2 O2 Nb4 109.5(2) . 7_655
Nb2 O2 Nb5 110.0(2) . 7_655
Nb4 O2 Nb5 101.7(2) 7_655 7_655
Nb4 O4 Zn1 135.9(3) . .
Nb5 O5 Zn1 134.5(3) . .
Nb1 O6 Nb3 120.8(3) . 7_655
Nb5 O7 Nb3 119.6(3) 7_655 .
Nb4 O8 Nb1 118.0(3) . 7_655
Nb4 O9 Nb3 119.1(3) . .
Nb2 O10 Nb3 113.7(3) . .
Nb5 O11 Nb1 119.4(3) . .
Nb2 O12 Nb1 114.1(3) . .
Nb2 O13 Nb2 102.78(19) . 7_655
Nb2 O13 Nb4 94.16(17) . 7_655
Nb2 O13 Nb4 94.08(18) 7_655 7_655
Nb2 O13 Nb5 93.46(19) . .
Nb2 O13 Nb5 93.23(17) 7_655 .
Nb4 O13 Nb5 168.0(2) 7_655 .
Nb2 O13 Nb1 87.32(17) . .
Nb2 O13 Nb1 169.9(2) 7_655 .
Nb4 O13 Nb1 85.38(16) 7_655 .
Nb5 O13 Nb1 85.76(15) . .
Nb2 O13 Nb3 171.1(2) . 7_655
Nb2 O13 Nb3 86.11(17) 7_655 7_655
Nb4 O13 Nb3 85.89(17) 7_655 7_655
Nb5 O13 Nb3 85.16(15) . 7_655
Nb1 O13 Nb3 83.79(15) . 7_655
Nb2 O14 Nb5 111.5(2) . .
Nb2 O14 Nb4 110.2(2) . .
Nb5 O14 Nb4 102.1(2) . .
C1 N1 C5 118.6(8) . .
C1 N1 Zn1 125.8(7) . .
C5 N1 Zn1 115.5(6) . .
C12 N2 C9 117.5(10) . .
C12 N2 Zn1 128.4(8) . .
C9 N2 Zn1 114.1(6) . .
C13 N3 C17 117.6(8) . .
C13 N3 Zn1 129.1(6) . .
C17 N3 Zn1 112.5(5) . .
C24 N4 C21 117.2(7) . .
C24 N4 Zn1 128.1(6) . .
C21 N4 Zn1 113.8(5) . .
C25 N5 C29 117.3(9) . .
C25 N5 Zn2 129.3(7) . .
C29 N5 Zn2 113.4(6) . .
C36 N6 C33 119.0(9) . .
C36 N6 Zn2 127.7(8) . .
C33 N6 Zn2 113.0(6) . .
C37 N7 C41 118.2(8) . .
C37 N7 Zn2 128.9(7) . .
C41 N7 Zn2 112.8(6) . .
N1 C1 C2 122.7(11) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 118.6(11) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 120.8(10) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 117.8(11) . .
C3 C4 C6 123.3(12) . .
C5 C4 C6 118.9(12) . .
N1 C5 C4 121.5(10) . .
N1 C5 C9 117.5(8) . .
C4 C5 C9 121.0(10) . .
C7 C6 C4 120.3(13) . .
C7 C6 H6A 119.8 . .
C4 C6 H6A 119.8 . .
C6 C7 C8 122.6(12) . .
C6 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C9 C8 C10 114.1(12) . .
C9 C8 C7 117.8(12) . .
C10 C8 C7 128.1(13) . .
N2 C9 C8 123.5(11) . .
N2 C9 C5 117.2(9) . .
C8 C9 C5 119.3(11) . .
C11 C10 C8 122.6(13) . .
C11 C10 H10A 118.7 . .
C8 C10 H10A 118.7 . .
C10 C11 C12 116.9(13) . .
C10 C11 H11A 121.5 . .
C12 C11 H11A 121.5 . .
N2 C12 C11 125.2(13) . .
N2 C12 H12A 117.4 . .
C11 C12 H12A 117.4 . .
N3 C13 C14 123.4(9) . .
N3 C13 H13A 118.3 . .
C14 C13 H13A 118.3 . .
C15 C14 C13 118.8(9) . .
C15 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
C14 C15 C16 120.1(9) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C18 122.5(9) . .
C15 C16 C17 116.7(9) . .
C18 C16 C17 120.8(9) . .
N3 C17 C16 123.3(8) . .
N3 C17 C21 118.9(8) . .
C16 C17 C21 117.8(8) . .
C19 C18 C16 119.4(9) . .
C19 C18 H18A 120.3 . .
C16 C18 H18A 120.3 . .
C18 C19 C20 122.5(9) . .
C18 C19 H19A 118.7 . .
C20 C19 H19A 118.7 . .
C21 C20 C22 117.9(9) . .
C21 C20 C19 118.1(9) . .
C22 C20 C19 124.0(9) . .
C20 C21 N4 122.7(8) . .
C20 C21 C17 121.3(8) . .
N4 C21 C17 116.0(8) . .
C23 C22 C20 119.7(9) . .
C23 C22 H22A 120.2 . .
C20 C22 H22A 120.2 . .
C22 C23 C24 118.8(9) . .
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 . .
N4 C24 C23 123.6(9) . .
N4 C24 H24A 118.2 . .
C23 C24 H24A 118.2 . .
N5 C25 C26 120.5(11) . .
N5 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C27 C26 C25 122.7(14) . .
C27 C26 H26A 118.6 . .
C25 C26 H26A 118.6 . .
C26 C27 C28 118.4(13) . .
C26 C27 H27A 120.8 . .
C28 C27 H27A 120.8 . .
C27 C28 C29 118.7(13) . .
C27 C28 C30 123.3(14) . .
C29 C28 C30 117.9(14) . .
N5 C29 C28 122.2(11) . .
N5 C29 C33 117.0(9) . .
C28 C29 C33 120.8(11) . .
C31 C30 C28 121.1(16) . .
C31 C30 H30A 119.4 . .
C28 C30 H30A 119.4 . .
C30 C31 C32 122.1(16) . .
C30 C31 H31A 119.0 . .
C32 C31 H31A 119.0 . .
C34 C32 C31 123.3(14) . .
C34 C32 C33 116.9(14) . .
C31 C32 C33 119.8(14) . .
N6 C33 C32 122.7(11) . .
N6 C33 C29 118.9(8) . .
C32 C33 C29 118.3(12) . .
C35 C34 C32 119.3(14) . .
C35 C34 H34A 120.4 . .
C32 C34 H34A 120.4 . .
C34 C35 C36 122.1(15) . .
C34 C35 H35A 119.0 . .
C36 C35 H35A 119.0 . .
N6 C36 C35 120.0(13) . .
N6 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
N7 C37 C38 122.7(11) . .
N7 C37 H37A 118.7 . .
C38 C37 H37A 118.7 . .
C39 C38 C37 118.3(12) . .
C39 C38 H38A 120.8 . .
C37 C38 H38A 120.8 . .
C38 C39 C40 121.9(11) . .
C38 C39 H39A 119.1 . .
C40 C39 H39A 119.1 . .
C39 C40 C42 125.5(12) . .
C39 C40 C41 115.7(11) . .
C42 C40 C41 118.8(13) . .
N7 C41 C40 123.2(10) . .
N7 C41 C41 117.8(5) . 2_755
C40 C41 C41 119.0(8) . 2_755
C42 C42 C40 122.2(8) 2_755 .
C42 C42 H42A 118.9 2_755 .
C40 C42 H42A 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 1.737(5) .
Nb1 O6 1.953(6) .
Nb1 O11 1.989(5) .
Nb1 O8 1.998(5) 7_655
Nb1 O12 2.087(6) .
Nb1 O13 2.543(5) .
Nb1 Nb2 3.3105(12) .
Nb1 Nb4 3.3304(11) 7_655
Nb2 O10 1.826(6) .
Nb2 O12 1.856(5) .
Nb2 O14 1.989(5) .
Nb2 O2 2.008(5) .
Nb2 O13 2.242(5) .
Nb2 O13 2.252(5) 7_655
Nb2 Nb3 3.2937(12) .
Nb3 O3 1.723(6) .
Nb3 O6 1.966(6) 7_655
Nb3 O9 1.985(5) .
Nb3 O7 1.997(6) .
Nb3 O10 2.103(6) .
Nb3 O13 2.561(5) 7_655
Nb3 Nb4 3.3595(11) .
Nb4 O4 1.769(5) .
Nb4 O8 1.887(5) .
Nb4 O9 1.911(5) .
Nb4 O2 2.125(5) 7_655
Nb4 O14 2.131(5) .
Nb4 O13 2.365(5) 7_655
Nb4 Nb5 3.3029(11) .
Nb4 Nb1 3.3304(11) 7_655
Nb5 O5 1.773(5) .
Nb5 O7 1.900(6) 7_655
Nb5 O11 1.920(5) .
Nb5 O14 2.116(5) .
Nb5 O2 2.133(5) 7_655
Nb5 O13 2.414(5) .
Zn1 O4 2.083(5) .
Zn1 N1 2.137(7) .
Zn1 O5 2.151(6) .
Zn1 N4 2.177(7) .
Zn1 N3 2.198(7) .
Zn1 N2 2.207(8) .
Zn2 N7 2.155(7) 2_755
Zn2 N7 2.155(7) .
Zn2 N6 2.166(7) 2_755
Zn2 N6 2.166(7) .
Zn2 N5 2.192(8) 2_755
Zn2 N5 2.192(7) .
O2 Nb4 2.125(5) 7_655
O2 Nb5 2.133(5) 7_655
O6 Nb3 1.966(6) 7_655
O7 Nb5 1.900(6) 7_655
O8 Nb1 1.998(5) 7_655
O13 Nb2 2.252(5) 7_655
O13 Nb4 2.365(5) 7_655
O13 Nb3 2.561(5) 7_655
N1 C1 1.319(11) .
N1 C5 1.366(11) .
N2 C12 1.309(12) .
N2 C9 1.345(12) .
N3 C13 1.321(10) .
N3 C17 1.360(10) .
N4 C24 1.319(10) .
N4 C21 1.382(11) .
N5 C25 1.325(12) .
N5 C29 1.366(11) .
N6 C36 1.312(11) .
N6 C33 1.371(12) .
N7 C37 1.317(12) .
N7 C41 1.360(12) .
C1 C2 1.401(14) .
C1 H1A 0.9300 .
C2 C3 1.351(15) .
C2 H2A 0.9300 .
C3 C4 1.382(15) .
C3 H3A 0.9300 .
C4 C5 1.404(12) .
C4 C6 1.428(16) .
C5 C9 1.414(13) .
C6 C7 1.323(17) .
C6 H6A 0.9300 .
C7 C8 1.451(17) .
C7 H7A 0.9300 .
C8 C9 1.409(13) .
C8 C10 1.442(17) .
C10 C11 1.320(18) .
C10 H10A 0.9300 .
C11 C12 1.392(16) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.407(13) .
C13 H13A 0.9300 .
C14 C15 1.372(13) .
C14 H14A 0.9300 .
C15 C16 1.399(12) .
C15 H15A 0.9300 .
C16 C18 1.416(12) .
C16 C17 1.419(12) .
C17 C21 1.444(11) .
C18 C19 1.350(13) .
C18 H18A 0.9300 .
C19 C20 1.442(13) .
C19 H19A 0.9300 .
C20 C21 1.375(11) .
C20 C22 1.412(12) .
C22 C23 1.353(13) .
C22 H22A 0.9300 .
C23 C24 1.398(12) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.393(16) .
C25 H25A 0.9300 .
C26 C27 1.315(18) .
C26 H26A 0.9300 .
C27 C28 1.362(18) .
C27 H27A 0.9300 .
C28 C29 1.394(14) .
C28 C30 1.461(19) .
C29 C33 1.430(14) .
C30 C31 1.31(2) .
C30 H30A 0.9300 .
C31 C32 1.41(2) .
C31 H31A 0.9300 .
C32 C34 1.39(2) .
C32 C33 1.413(13) .
C34 C35 1.34(2) .
C34 H34A 0.9300 .
C35 C36 1.415(17) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C38 1.409(14) .
C37 H37A 0.9300 .
C38 C39 1.363(18) .
C38 H38A 0.9300 .
C39 C40 1.382(17) .
C39 H39A 0.9300 .
C40 C42 1.408(16) .
C40 C41 1.424(13) .
C41 C41 1.46(2) 2_755
C42 C42 1.34(3) 2_755
C42 H42A 0.9300 .
