#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500368.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_4500368
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 Co3 N14 Nb10 O36'
_chemical_formula_weight         2959.45
_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                 121.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.771(3)
_cell_length_b                   17.263(2)
_cell_length_c                   24.677(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.52
_cell_volume                     10124(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27524
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.6830
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5812
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0360
_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)+(0.0675P)²+28.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                7930
_reflns_number_total             9894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014829_si_002.cif
_cod_data_source_block           njy1(5)
_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_cell_volume        10124(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500368
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
Nb2 Nb 0.743743(14) 0.16675(2) -0.043482(18) 0.02680(10) Uani 1 1 d .
Nb4 Nb 0.837346(15) 0.30660(2) -0.018995(18) 0.02859(10) Uani 1 1 d .
Nb5 Nb 0.858820(15) 0.19752(2) 0.100645(18) 0.02916(11) Uani 1 1 d .
Nb1 Nb 0.764016(16) 0.06140(2) 0.07800(2) 0.03584(12) Uani 1 1 d .
Nb3 Nb 0.723058(17) 0.27642(3) -0.161848(19) 0.03627(12) Uani 1 1 d .
Co2 Co 1.0000 0.69587(5) 0.2500 0.03411(19) Uani 1 2 d S
Co1 Co 0.97504(2) 0.22933(4) 0.07768(3) 0.03425(15) Uani 1 1 d .
O1 O 0.76693(15) -0.0375(2) 0.0919(2) 0.0547(10) Uani 1 1 d .
O2 O 0.66516(11) 0.18817(16) -0.06528(13) 0.0295(6) Uani 1 1 d .
O3 O 0.71088(16) 0.2582(3) -0.23688(17) 0.0610(11) Uani 1 1 d .
O4 O 0.91156(12) 0.30328(18) 0.01657(16) 0.0381(7) Uani 1 1 d .
O5 O 0.93067(12) 0.20232(19) 0.12328(16) 0.0390(7) Uani 1 1 d .
O6 O 0.77588(13) 0.1108(2) 0.15503(15) 0.0415(8) Uani 1 1 d .
O7 O 0.64780(12) 0.27578(19) -0.17110(14) 0.0371(7) Uani 1 1 d .
O8 O 0.81724(12) 0.41247(17) -0.03512(15) 0.0363(7) Uani 1 1 d .
O9 O 0.80638(12) 0.27739(19) -0.10483(14) 0.0367(7) Uani 1 1 d .
O10 O 0.73055(13) 0.16571(18) -0.12397(15) 0.0368(7) Uani 1 1 d .
O11 O 0.84129(12) 0.09105(17) 0.10104(15) 0.0382(7) Uani 1 1 d .
O12 O 0.74859(12) 0.06721(16) -0.01438(15) 0.0362(7) Uani 1 1 d .
O13 O 0.75845(11) 0.20404(16) 0.05068(13) 0.0277(6) Uani 1 1 d .
O14 O 0.82511(11) 0.19184(15) 0.00223(14) 0.0293(6) Uani 1 1 d .
N1 N 1.02956(17) 0.3072(2) 0.14978(19) 0.0416(9) Uani 1 1 d .
N2 N 1.02511(17) 0.2755(3) 0.0423(2) 0.0431(10) Uani 1 1 d .
N3 N 1.02957(15) 0.1327(2) 0.12856(19) 0.0404(9) Uani 1 1 d .
N4 N 0.93862(16) 0.1353(2) 0.01086(18) 0.0405(9) Uani 1 1 d .
N5 N 0.95048(18) 0.6834(2) 0.2934(2) 0.0447(10) Uani 1 1 d .
N6 N 1.04443(17) 0.6075(2) 0.31831(19) 0.0445(10) Uani 1 1 d .
N7 N 0.95214(19) 0.7910(2) 0.1927(2) 0.0479(10) Uani 1 1 d .
C1 C 1.0314(3) 0.3214(3) 0.2030(3) 0.0574(14) Uani 1 1 d .
H1A H 1.0043 0.2988 0.2094 0.069 Uiso 1 1 calc R
C2 C 1.0721(3) 0.3690(4) 0.2503(3) 0.078(2) Uani 1 1 d .
H2A H 1.0720 0.3775 0.2875 0.094 Uiso 1 1 calc R
C3 C 1.1112(3) 0.4020(4) 0.2418(3) 0.078(2) Uani 1 1 d .
H3A H 1.1386 0.4336 0.2732 0.093 Uiso 1 1 calc R
C4 C 1.1109(2) 0.3890(3) 0.1857(3) 0.0643(17) Uani 1 1 d .
C5 C 1.06926(19) 0.3402(3) 0.1409(2) 0.0436(11) Uani 1 1 d .
C6 C 1.1502(3) 0.4227(5) 0.1731(5) 0.094(3) Uani 1 1 d .
H6A H 1.1777 0.4556 0.2028 0.112 Uiso 1 1 calc R
C7 C 1.1487(3) 0.4079(5) 0.1184(6) 0.104(3) Uani 1 1 d .
H7A H 1.1753 0.4307 0.1114 0.125 Uiso 1 1 calc R
C8 C 1.1062(3) 0.3572(4) 0.0702(4) 0.074(2) Uani 1 1 d .
C9 C 1.0670(2) 0.3234(3) 0.0831(3) 0.0456(12) Uani 1 1 d .
C10 C 1.0996(4) 0.3370(5) 0.0111(5) 0.092(3) Uani 1 1 d .
H10A H 1.1248 0.3562 0.0002 0.111 Uiso 1 1 calc R
C11 C 1.0582(4) 0.2912(5) -0.0286(4) 0.079(2) Uani 1 1 d .
H11A H 1.0541 0.2784 -0.0674 0.095 Uiso 1 1 calc R
C12 C 1.0212(3) 0.2627(4) -0.0125(3) 0.0618(16) Uani 1 1 d .
H12A H 0.9914 0.2323 -0.0421 0.074 Uiso 1 1 calc R
C13 C 1.0753(2) 0.1310(3) 0.1863(2) 0.0495(13) Uani 1 1 d .
H13A H 1.0899 0.1779 0.2069 0.059 Uiso 1 1 calc R
C14 C 1.1021(2) 0.0639(4) 0.2171(3) 0.0550(14) Uani 1 1 d .
H14A H 1.1339 0.0659 0.2575 0.066 Uiso 1 1 calc R
C15 C 1.0819(2) -0.0054(4) 0.1882(3) 0.0544(14) Uani 1 1 d .
H15A H 1.1001 -0.0511 0.2083 0.065 Uiso 1 1 calc R
C16 C 1.0332(2) -0.0075(3) 0.1276(2) 0.0458(12) Uani 1 1 d .
C17 C 1.00863(18) 0.0636(3) 0.0997(2) 0.0364(10) Uani 1 1 d .
C18 C 1.0079(3) -0.0775(3) 0.0949(3) 0.0546(13) Uani 1 1 d .
H18A H 1.0237 -0.1249 0.1135 0.066 Uiso 1 1 calc R
C19 C 0.9608(3) -0.0753(3) 0.0366(3) 0.0588(15) Uani 1 1 d .
H19A H 0.9443 -0.1217 0.0162 0.071 Uiso 1 1 calc R
C20 C 0.9361(2) -0.0042(3) 0.0056(3) 0.0462(12) Uani 1 1 d .
C21 C 0.95948(19) 0.0652(3) 0.0371(2) 0.0393(10) Uani 1 1 d .
C22 C 0.8883(2) 0.0011(4) -0.0563(3) 0.0603(15) Uani 1 1 d .
H22A H 0.8707 -0.0437 -0.0789 0.072 Uiso 1 1 calc R
C23 C 0.8687(2) 0.0705(4) -0.0822(3) 0.0591(15) Uani 1 1 d .
H23A H 0.8376 0.0745 -0.1231 0.071 Uiso 1 1 calc R
C24 C 0.8950(2) 0.1364(3) -0.0475(2) 0.0483(12) Uani 1 1 d .
H24A H 0.8811 0.1843 -0.0665 0.058 Uiso 1 1 calc R
C25 C 0.9060(3) 0.7236(4) 0.2834(3) 0.0670(17) Uani 1 1 d .
H25A H 0.8938 0.7649 0.2552 0.080 Uiso 1 1 calc R
C26 C 0.8767(3) 0.7053(6) 0.3143(4) 0.095(3) Uani 1 1 d .
H26A H 0.8457 0.7345 0.3067 0.114 Uiso 1 1 calc R
C27 C 0.8940(4) 0.6451(6) 0.3549(4) 0.095(3) Uani 1 1 d .
H27A H 0.8743 0.6322 0.3747 0.114 Uiso 1 1 calc R
C28 C 0.9405(3) 0.6024(4) 0.3673(3) 0.072(2) Uani 1 1 d .
C29 C 0.9683(2) 0.6243(3) 0.3351(2) 0.0482(12) Uani 1 1 d .
C30 C 0.9626(5) 0.5395(6) 0.4103(4) 0.096(3) Uani 1 1 d .
H30A H 0.9441 0.5247 0.4311 0.116 Uiso 1 1 calc R
C31 C 1.0065(5) 0.5020(5) 0.4219(4) 0.111(4) Uani 1 1 d .
H31A H 1.0188 0.4611 0.4505 0.133 Uiso 1 1 calc R
C32 C 1.0380(4) 0.5217(3) 0.3916(3) 0.078(2) Uani 1 1 d .
C33 C 1.0175(2) 0.5834(3) 0.3481(2) 0.0487(12) Uani 1 1 d .
C34 C 1.0885(5) 0.4874(4) 0.4036(4) 0.110(4) Uani 1 1 d .
H34A H 1.1041 0.4471 0.4328 0.133 Uiso 1 1 calc R
C35 C 1.1142(4) 0.5116(5) 0.3738(4) 0.100(3) Uani 1 1 d .
H35A H 1.1471 0.4877 0.3812 0.120 Uiso 1 1 calc R
C36 C 1.0913(3) 0.5731(4) 0.3316(3) 0.0673(17) Uani 1 1 d .
H36A H 1.1102 0.5906 0.3120 0.081 Uiso 1 1 calc R
C37 C 0.9046(3) 0.7901(4) 0.1374(3) 0.0582(15) Uani 1 1 d .
H37A H 0.8879 0.7429 0.1192 0.070 Uiso 1 1 calc R
C38 C 0.8790(3) 0.8590(5) 0.1058(4) 0.080(2) Uani 1 1 d .
H38A H 0.8460 0.8567 0.0664 0.096 Uiso 1 1 calc R
C39 C 0.9006(4) 0.9273(5) 0.1304(5) 0.092(3) Uani 1 1 d .
H39A H 0.8832 0.9725 0.1085 0.111 Uiso 1 1 calc R
C40 C 0.9496(3) 0.9309(3) 0.1896(4) 0.074(2) Uani 1 1 d .
C41 C 0.9744(2) 0.8606(3) 0.2192(3) 0.0555(15) Uani 1 1 d .
C42 C 0.9759(4) 1.0014(4) 0.2208(5) 0.105(4) Uani 1 1 d .
H42A H 0.9601 1.0483 0.2011 0.126 Uiso 1 1 calc R
O1W O 0.2332(2) 0.0333(4) 0.2458(3) 0.118(2) Uani 1 1 d .
O2W O 0.2046(6) 0.5825(10) 0.3098(8) 0.143(5) Uani 0.50 1 d PU
O3W O 0.2845(3) 0.3733(5) 0.2663(4) 0.066(2) Uani 0.50 1 d P
O4W O 0.3101(4) 0.3487(7) 0.1830(6) 0.119(5) Uani 0.50 1 d P
O5W O 0.2131(4) 0.6630(7) 0.4978(6) 0.100(4) Uani 0.50 1 d P
O6W O 0.1779(6) 0.1675(7) 0.1491(5) 0.108(4) Uani 0.50 1 d P
O7W O 0.2611(6) 0.5762(6) 0.4425(7) 0.119(4) 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'
Co Co 0.3494 0.9721 '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
O10 Nb2 O12 110.41(14) . .
O10 Nb2 O14 98.59(13) . .
O12 Nb2 O14 98.65(12) . .
O10 Nb2 O2 97.64(13) . .
O12 Nb2 O2 97.32(12) . .
O14 Nb2 O2 151.59(11) . .
O10 Nb2 O13 86.64(12) . 7_655
O12 Nb2 O13 162.94(12) . 7_655
O14 Nb2 O13 78.65(10) . 7_655
O2 Nb2 O13 79.20(10) . 7_655
O10 Nb2 O13 163.82(12) . .
O12 Nb2 O13 85.76(12) . .
O14 Nb2 O13 78.70(11) . .
O2 Nb2 O13 79.21(11) . .
O13 Nb2 O13 77.19(11) 7_655 .
O10 Nb2 Nb3 35.91(10) . .
O12 Nb2 Nb3 146.32(10) . .
O14 Nb2 Nb3 90.20(8) . .
O2 Nb2 Nb3 89.41(8) . .
O13 Nb2 Nb3 50.72(7) 7_655 .
O13 Nb2 Nb3 127.91(7) . .
O10 Nb2 Nb1 145.95(10) . .
O12 Nb2 Nb1 35.54(10) . .
O14 Nb2 Nb1 89.71(8) . .
O2 Nb2 Nb1 89.76(8) . .
O13 Nb2 Nb1 127.41(7) 7_655 .
O13 Nb2 Nb1 50.22(7) . .
Nb3 Nb2 Nb1 178.088(16) . .
O10 Nb2 Nb4 134.23(10) . 7_655
O12 Nb2 Nb4 83.09(10) . 7_655
O14 Nb2 Nb4 123.17(8) . 7_655
O2 Nb2 Nb4 36.59(8) . 7_655
O13 Nb2 Nb4 84.41(7) 7_655 7_655
O13 Nb2 Nb4 44.59(7) . 7_655
Nb3 Nb2 Nb4 118.770(16) . 7_655
Nb1 Nb2 Nb4 59.803(13) . 7_655
O4 Nb4 O9 106.46(14) . .
O4 Nb4 O8 106.03(13) . .
O9 Nb4 O8 96.20(14) . .
O4 Nb4 O2 97.78(13) . 7_655
O9 Nb4 O2 151.85(12) . 7_655
O8 Nb4 O2 90.53(12) . 7_655
O4 Nb4 O14 98.12(13) . .
O9 Nb4 O14 89.40(13) . .
O8 Nb4 O14 152.44(12) . .
O2 Nb4 O14 72.93(11) 7_655 .
O4 Nb4 O13 169.39(13) . 7_655
O9 Nb4 O13 80.05(11) . 7_655
O8 Nb4 O13 81.14(11) . 7_655
O2 Nb4 O13 74.02(10) 7_655 7_655
O14 Nb4 O13 73.26(10) . 7_655
O4 Nb4 Nb5 84.99(10) . .
O9 Nb4 Nb5 128.16(10) . .
O8 Nb4 Nb5 129.73(10) . .
O2 Nb4 Nb5 39.21(8) 7_655 .
O14 Nb4 Nb5 38.79(8) . .
O13 Nb4 Nb5 84.41(7) 7_655 .
O4 Nb4 Nb1 138.09(10) . 7_655
O9 Nb4 Nb1 84.31(10) . 7_655
O8 Nb4 Nb1 32.09(9) . 7_655
O2 Nb4 Nb1 87.15(8) 7_655 7_655
O14 Nb4 Nb1 122.83(7) . 7_655
O13 Nb4 Nb1 49.66(7) 7_655 7_655
Nb5 Nb4 Nb1 120.437(15) . 7_655
O4 Nb4 Nb3 137.90(11) . .
O9 Nb4 Nb3 31.45(9) . .
O8 Nb4 Nb3 85.01(9) . .
O2 Nb4 Nb3 123.09(7) 7_655 .
O14 Nb4 Nb3 85.92(8) . .
O13 Nb4 Nb3 49.20(7) 7_655 .
Nb5 Nb4 Nb3 119.321(17) . .
Nb1 Nb4 Nb3 61.138(13) 7_655 .
O4 Nb4 Nb2 131.38(11) . 7_655
O9 Nb4 Nb2 121.71(9) . 7_655
O8 Nb4 Nb2 76.64(9) . 7_655
O2 Nb4 Nb2 34.12(7) 7_655 7_655
O14 Nb4 Nb2 77.47(7) . 7_655
O13 Nb4 Nb2 41.69(7) 7_655 7_655
Nb5 Nb4 Nb2 61.219(13) . 7_655
Nb1 Nb4 Nb2 59.225(14) 7_655 7_655
Nb3 Nb4 Nb2 90.525(18) . 7_655
O5 Nb5 O7 109.07(14) . 7_655
O5 Nb5 O11 107.01(14) . .
O7 Nb5 O11 94.80(14) 7_655 .
O5 Nb5 O14 97.00(13) . .
O7 Nb5 O14 150.73(12) 7_655 .
O11 Nb5 O14 89.92(13) . .
O5 Nb5 O2 98.54(13) . 7_655
O7 Nb5 O2 89.56(13) 7_655 7_655
O11 Nb5 O2 150.96(12) . 7_655
O14 Nb5 O2 73.20(11) . 7_655
O5 Nb5 O13 168.21(13) . .
O7 Nb5 O13 79.73(11) 7_655 .
O11 Nb5 O13 79.37(11) . .
O14 Nb5 O13 72.79(10) . .
O2 Nb5 O13 73.19(10) 7_655 .
O5 Nb5 Nb4 84.71(11) . .
O7 Nb5 Nb4 128.72(10) 7_655 .
O11 Nb5 Nb4 129.07(10) . .
O14 Nb5 Nb4 39.14(7) . .
O2 Nb5 Nb4 39.16(8) 7_655 .
O13 Nb5 Nb4 83.62(7) . .
O5 Nb5 Nb3 140.14(11) . 7_655
O7 Nb5 Nb3 31.07(9) 7_655 7_655
O11 Nb5 Nb3 83.81(9) . 7_655
O14 Nb5 Nb3 121.75(8) . 7_655
O2 Nb5 Nb3 85.34(8) 7_655 7_655
O13 Nb5 Nb3 49.10(7) . 7_655
Nb4 Nb5 Nb3 118.588(16) . 7_655
O5 Nb5 Nb1 138.03(10) . .
O7 Nb5 Nb1 83.28(9) 7_655 .
O11 Nb5 Nb1 31.02(9) . .
O14 Nb5 Nb1 86.15(7) . .
O2 Nb5 Nb1 122.09(7) 7_655 .
O13 Nb5 Nb1 48.95(7) . .
Nb4 Nb5 Nb1 119.345(15) . .
Nb3 Nb5 Nb1 60.745(14) 7_655 .
O1 Nb1 O6 105.68(17) . .
O1 Nb1 O11 105.35(15) . .
O6 Nb1 O11 89.75(13) . .
O1 Nb1 O8 104.64(15) . 7_655
O6 Nb1 O8 89.57(13) . 7_655
O11 Nb1 O8 149.02(12) . 7_655
O1 Nb1 O12 103.03(16) . .
O6 Nb1 O12 151.29(12) . .
O11 Nb1 O12 83.17(13) . .
O8 Nb1 O12 82.70(13) 7_655 .
O1 Nb1 O13 176.41(15) . .
O6 Nb1 O13 77.91(11) . .
O11 Nb1 O13 74.55(10) . .
O8 Nb1 O13 75.03(10) 7_655 .
O12 Nb1 O13 73.38(10) . .
O1 Nb1 Nb2 133.76(14) . .
O6 Nb1 Nb2 120.56(10) . .
O11 Nb1 Nb2 76.61(9) . .
O8 Nb1 Nb2 77.16(9) 7_655 .
O12 Nb1 Nb2 30.74(8) . .
O13 Nb1 Nb2 42.65(6) . .
O1 Nb1 Nb4 134.84(12) . 7_655
O6 Nb1 Nb4 78.71(9) . 7_655
O11 Nb1 Nb4 119.72(9) . 7_655
O8 Nb1 Nb4 30.41(9) 7_655 7_655
O12 Nb1 Nb4 80.79(8) . 7_655
O13 Nb1 Nb4 45.17(6) . 7_655
Nb2 Nb1 Nb4 60.971(12) . 7_655
O1 Nb1 Nb5 134.78(12) . .
O6 Nb1 Nb5 78.98(9) . .
O11 Nb1 Nb5 29.65(9) . .
O8 Nb1 Nb5 120.49(9) 7_655 .
O12 Nb1 Nb5 81.29(8) . .
O13 Nb1 Nb5 45.46(6) . .
Nb2 Nb1 Nb5 60.976(12) . .
Nb4 Nb1 Nb5 90.377(16) 7_655 .
O3 Nb3 O6 105.05(18) . 7_655
O3 Nb3 O7 105.38(16) . .
O6 Nb3 O7 89.06(13) 7_655 .
O3 Nb3 O9 105.66(16) . .
O6 Nb3 O9 88.31(13) 7_655 .
O7 Nb3 O9 148.45(12) . .
O3 Nb3 O10 103.35(18) . .
O6 Nb3 O10 151.58(13) 7_655 .
O7 Nb3 O10 84.34(13) . .
O9 Nb3 O10 83.18(13) . .
O3 Nb3 O13 177.12(17) . 7_655
O6 Nb3 O13 77.81(11) 7_655 7_655
O7 Nb3 O13 74.75(11) . 7_655
O9 Nb3 O13 73.97(10) . 7_655
O10 Nb3 O13 73.77(10) . 7_655
O3 Nb3 Nb2 134.14(16) . .
O6 Nb3 Nb2 120.80(9) 7_655 .
O7 Nb3 Nb2 77.71(9) . .
O9 Nb3 Nb2 76.76(9) . .
O10 Nb3 Nb2 30.79(8) . .
O13 Nb3 Nb2 42.99(6) 7_655 .
O3 Nb3 Nb4 135.19(13) . .
O6 Nb3 Nb4 77.89(9) 7_655 .
O7 Nb3 Nb4 119.43(9) . .
O9 Nb3 Nb4 29.79(9) . .
O10 Nb3 Nb4 81.40(8) . .
O13 Nb3 Nb4 44.73(6) 7_655 .
Nb2 Nb3 Nb4 61.114(14) . .
O3 Nb3 Nb5 134.82(13) . 7_655
O6 Nb3 Nb5 79.09(9) 7_655 7_655
O7 Nb3 Nb5 29.62(9) . 7_655
O9 Nb3 Nb5 119.49(9) . 7_655
O10 Nb3 Nb5 81.65(8) . 7_655
O13 Nb3 Nb5 45.54(6) 7_655 7_655
Nb2 Nb3 Nb5 61.420(13) . 7_655
Nb4 Nb3 Nb5 89.955(19) . 7_655
N7 Co2 N7 78.8(3) 2_755 .
N7 Co2 N6 170.51(16) 2_755 2_755
N7 Co2 N6 96.91(17) . 2_755
N7 Co2 N6 96.91(17) 2_755 .
N7 Co2 N6 170.51(16) . .
N6 Co2 N6 88.6(2) 2_755 .
N7 Co2 N5 93.88(16) 2_755 2_755
N7 Co2 N5 95.01(16) . 2_755
N6 Co2 N5 77.97(16) 2_755 2_755
N6 Co2 N5 93.72(16) . 2_755
N7 Co2 N5 95.01(16) 2_755 .
N7 Co2 N5 93.88(16) . .
N6 Co2 N5 93.72(16) 2_755 .
N6 Co2 N5 77.97(16) . .
N5 Co2 N5 168.5(2) 2_755 .
O4 Co1 O5 90.72(12) . .
O4 Co1 N1 100.97(14) . .
O5 Co1 N1 93.06(14) . .
O4 Co1 N2 87.77(14) . .
O5 Co1 N2 169.35(15) . .
N1 Co1 N2 76.90(16) . .
O4 Co1 N4 91.24(14) . .
O5 Co1 N4 93.97(14) . .
N1 Co1 N4 165.83(15) . .
N2 Co1 N4 96.60(16) . .
O4 Co1 N3 167.74(14) . .
O5 Co1 N3 86.94(13) . .
N1 Co1 N3 91.18(15) . .
N2 Co1 N3 96.70(15) . .
N4 Co1 N3 76.94(15) . .
Nb2 O2 Nb4 109.29(13) . 7_655
Nb2 O2 Nb5 110.51(13) . 7_655
Nb4 O2 Nb5 101.63(12) 7_655 7_655
Nb4 O4 Co1 135.70(17) . .
Nb5 O5 Co1 135.71(18) . .
Nb3 O6 Nb1 120.50(16) 7_655 .
Nb5 O7 Nb3 119.31(15) 7_655 .
Nb4 O8 Nb1 117.50(14) . 7_655
Nb4 O9 Nb3 118.76(15) . .
Nb2 O10 Nb3 113.30(15) . .
Nb5 O11 Nb1 119.33(15) . .
Nb2 O12 Nb1 113.72(14) . .
Nb2 O13 Nb2 102.81(11) 7_655 .
Nb2 O13 Nb4 94.11(10) 7_655 7_655
Nb2 O13 Nb4 93.72(10) . 7_655
Nb2 O13 Nb5 93.68(10) 7_655 .
Nb2 O13 Nb5 93.41(10) . .
Nb4 O13 Nb5 168.02(13) 7_655 .
Nb2 O13 Nb1 170.05(13) 7_655 .
Nb2 O13 Nb1 87.13(9) . .
Nb4 O13 Nb1 85.17(8) 7_655 .
Nb5 O13 Nb1 85.58(8) . .
Nb2 O13 Nb3 86.29(9) 7_655 7_655
Nb2 O13 Nb3 170.88(13) . 7_655
Nb4 O13 Nb3 86.08(9) 7_655 7_655
Nb5 O13 Nb3 85.36(9) . 7_655
Nb1 O13 Nb3 83.76(8) . 7_655
Nb2 O14 Nb5 111.25(13) . .
Nb2 O14 Nb4 110.17(13) . .
Nb5 O14 Nb4 102.06(12) . .
C1 N1 C5 118.1(4) . .
C1 N1 Co1 126.9(4) . .
C5 N1 Co1 114.8(3) . .
C12 N2 C9 116.7(5) . .
C12 N2 Co1 129.0(4) . .
C9 N2 Co1 114.3(3) . .
C13 N3 C17 117.1(4) . .
C13 N3 Co1 129.2(3) . .
C17 N3 Co1 113.1(3) . .
C24 N4 C21 117.4(4) . .
C24 N4 Co1 128.8(3) . .
C21 N4 Co1 113.1(3) . .
C25 N5 C29 118.5(5) . .
C25 N5 Co2 129.1(4) . .
C29 N5 Co2 112.4(3) . .
C36 N6 C33 118.6(5) . .
C36 N6 Co2 128.1(4) . .
C33 N6 Co2 113.1(3) . .
C37 N7 C41 118.2(5) . .
C37 N7 Co2 128.7(4) . .
C41 N7 Co2 113.1(4) . .
N1 C1 C2 122.9(6) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 119.4(6) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2 C3 C4 119.8(6) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C5 C4 C3 117.4(6) . .
C5 C4 C6 119.6(7) . .
C3 C4 C6 123.0(7) . .
N1 C5 C4 122.4(5) . .
N1 C5 C9 117.3(4) . .
C4 C5 C9 120.3(5) . .
C7 C6 C4 121.1(7) . .
C7 C6 H6A 119.5 . .
C4 C6 H6A 119.5 . .
C6 C7 C8 121.5(7) . .
C6 C7 H7A 119.3 . .
C8 C7 H7A 119.3 . .
C10 C8 C9 115.4(7) . .
C10 C8 C7 127.4(7) . .
C9 C8 C7 117.3(7) . .
N2 C9 C8 123.4(6) . .
N2 C9 C5 116.3(4) . .
C8 C9 C5 120.3(6) . .
C11 C10 C8 120.6(6) . .
C11 C10 H10A 119.7 . .
C8 C10 H10A 119.7 . .
C10 C11 C12 119.8(7) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
N2 C12 C11 124.0(7) . .
N2 C12 H12A 118.0 . .
C11 C12 H12A 118.0 . .
N3 C13 C14 123.6(5) . .
N3 C13 H13A 118.2 . .
C14 C13 H13A 118.2 . .
C15 C14 C13 119.6(5) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 119.4(5) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C17 C16 C15 117.2(5) . .
C17 C16 C18 119.6(5) . .
C15 C16 C18 123.2(5) . .
N3 C17 C16 123.1(4) . .
N3 C17 C21 117.2(4) . .
C16 C17 C21 119.7(4) . .
C19 C18 C16 120.1(5) . .
C19 C18 H18A 119.9 . .
C16 C18 H18A 119.9 . .
C18 C19 C20 121.9(5) . .
C18 C19 H19A 119.1 . .
C20 C19 H19A 119.1 . .
C21 C20 C22 116.9(5) . .
C21 C20 C19 119.1(5) . .
C22 C20 C19 124.0(5) . .
N4 C21 C20 122.8(4) . .
N4 C21 C17 117.7(4) . .
C20 C21 C17 119.5(5) . .
C23 C22 C20 119.8(5) . .
C23 C22 H22A 120.1 . .
C20 C22 H22A 120.1 . .
C22 C23 C24 119.2(5) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
N4 C24 C23 123.8(5) . .
N4 C24 H24A 118.1 . .
C23 C24 H24A 118.1 . .
N5 C25 C26 121.7(7) . .
N5 C25 H25A 119.1 . .
C26 C25 H25A 119.1 . .
C27 C26 C25 119.4(7) . .
C27 C26 H26A 120.3 . .
C25 C26 H26A 120.3 . .
C26 C27 C28 120.7(6) . .
C26 C27 H27A 119.7 . .
C28 C27 H27A 119.7 . .
C27 C28 C30 124.6(7) . .
C27 C28 C29 117.0(7) . .
C30 C28 C29 118.4(8) . .
N5 C29 C33 118.5(5) . .
N5 C29 C28 122.7(6) . .
C33 C29 C28 118.8(6) . .
C31 C30 C28 123.3(8) . .
C31 C30 H30A 118.4 . .
C28 C30 H30A 118.4 . .
C30 C31 C32 121.7(7) . .
C30 C31 H31A 119.1 . .
C32 C31 H31A 119.1 . .
C34 C32 C33 116.5(8) . .
C34 C32 C31 126.3(8) . .
C33 C32 C31 117.1(8) . .
N6 C33 C32 121.8(6) . .
N6 C33 C29 117.5(4) . .
C32 C33 C29 120.6(6) . .
C35 C34 C32 120.9(7) . .
C35 C34 H34A 119.5 . .
C32 C34 H34A 119.5 . .
C34 C35 C36 119.0(8) . .
C34 C35 H35A 120.5 . .
C36 C35 H35A 120.5 . .
N6 C36 C35 123.1(8) . .
N6 C36 H36A 118.5 . .
C35 C36 H36A 118.5 . .
N7 C37 C38 121.0(7) . .
N7 C37 H37A 119.5 . .
C38 C37 H37A 119.5 . .
C39 C38 C37 121.6(8) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C38 C39 C40 119.3(6) . .
C38 C39 H39A 120.4 . .
C40 C39 H39A 120.4 . .
C41 C40 C39 117.3(7) . .
C41 C40 C42 118.9(8) . .
C39 C40 C42 123.8(7) . .
N7 C41 C40 122.6(6) . .
N7 C41 C41 117.5(3) . 2_755
C40 C41 C41 119.9(5) . 2_755
C42 C42 C40 121.2(5) 2_755 .
C42 C42 H42A 119.4 2_755 .
C40 C42 H42A 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb2 O10 1.824(3) .
Nb2 O12 1.840(3) .
Nb2 O14 1.982(3) .
Nb2 O2 1.994(3) .
Nb2 O13 2.236(3) 7_655
Nb2 O13 2.236(3) .
Nb2 Nb3 3.2727(7) .
Nb2 Nb1 3.2962(7) .
Nb2 Nb4 3.3545(6) 7_655
Nb4 O4 1.775(3) .
Nb4 O9 1.896(3) .
Nb4 O8 1.892(3) .
Nb4 O2 2.118(3) 7_655
Nb4 O14 2.121(3) .
Nb4 O13 2.360(3) 7_655
Nb4 Nb5 3.2858(7) .
Nb4 Nb1 3.3158(6) 7_655
Nb4 Nb3 3.3458(7) .
Nb4 Nb2 3.3545(6) 7_655
Nb5 O5 1.774(3) .
Nb5 O7 1.897(3) 7_655
Nb5 O11 1.903(3) .
Nb5 O14 2.105(3) .
Nb5 O2 2.121(3) 7_655
Nb5 O13 2.397(3) .
Nb5 Nb3 3.3477(7) 7_655
Nb5 Nb1 3.3531(6) .
Nb1 O1 1.735(3) .
Nb1 O6 1.950(3) .
Nb1 O11 1.982(3) .
Nb1 O8 1.986(3) 7_655
Nb1 O12 2.093(3) .
Nb1 O13 2.536(3) .
Nb1 Nb4 3.3158(6) 7_655
Nb3 O3 1.730(4) .
Nb3 O6 1.952(3) 7_655
Nb3 O7 1.981(3) .
Nb3 O9 1.991(3) .
Nb3 O10 2.090(3) .
Nb3 O13 2.539(3) 7_655
Nb3 Nb5 3.3477(6) 7_655
Co2 N7 2.126(4) 2_755
Co2 N7 2.126(4) .
Co2 N6 2.130(4) 2_755
Co2 N6 2.130(4) .
Co2 N5 2.147(4) 2_755
Co2 N5 2.147(4) .
Co1 O4 2.064(3) .
Co1 O5 2.106(3) .
Co1 N1 2.116(4) .
Co1 N2 2.143(4) .
Co1 N4 2.157(4) .
Co1 N3 2.164(4) .
O2 Nb4 2.118(3) 7_655
O2 Nb5 2.121(3) 7_655
O6 Nb3 1.952(3) 7_655
O7 Nb5 1.897(3) 7_655
O8 Nb1 1.986(3) 7_655
O13 Nb2 2.236(3) 7_655
O13 Nb4 2.360(3) 7_655
O13 Nb3 2.539(3) 7_655
N1 C1 1.310(7) .
N1 C5 1.355(6) .
N2 C12 1.318(7) .
N2 C9 1.356(7) .
N3 C13 1.330(6) .
N3 C17 1.356(6) .
N4 C24 1.318(6) .
N4 C21 1.352(6) .
N5 C25 1.322(7) .
N5 C29 1.349(6) .
N6 C36 1.309(7) .
N6 C33 1.356(7) .
N7 C37 1.320(7) .
N7 C41 1.353(7) .
C1 C2 1.397(8) .
C1 H1A 0.9300 .
C2 C3 1.337(10) .
C2 H2A 0.9300 .
C3 C4 1.398(10) .
C3 H3A 0.9300 .
C4 C5 1.396(7) .
C4 C6 1.408(10) .
C5 C9 1.425(7) .
C6 C7 1.351(13) .
C6 H6A 0.9300 .
C7 C8 1.457(12) .
C7 H7A 0.9300 .
C8 C10 1.416(11) .
C8 C9 1.408(7) .
C10 C11 1.320(12) .
C10 H10A 0.9300 .
C11 C12 1.371(9) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.375(8) .
C13 H13A 0.9300 .
C14 C15 1.356(8) .
C14 H14A 0.9300 .
C15 C16 1.404(7) .
C15 H15A 0.9300 .
C16 C17 1.400(7) .
C16 C18 1.421(8) .
C17 C21 1.439(6) .
C18 C19 1.355(8) .
C18 H18A 0.9300 .
C19 C20 1.421(8) .
C19 H19A 0.9300 .
C20 C21 1.393(7) .
C20 C22 1.416(8) .
C22 C23 1.334(9) .
C22 H22A 0.9300 .
C23 C24 1.384(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.411(9) .
C25 H25A 0.9300 .
C26 C27 1.348(12) .
C26 H26A 0.9300 .
C27 C28 1.377(12) .
C27 H27A 0.9300 .
C28 C30 1.418(12) .
C28 C29 1.413(8) .
C29 C33 1.421(8) .
C30 C31 1.277(13) .
C30 H30A 0.9300 .
C31 C32 1.454(14) .
C31 H31A 0.9300 .
C32 C34 1.404(13) .
C32 C33 1.407(7) .
C34 C35 1.332(14) .
C34 H34A 0.9300 .
C35 C36 1.389(10) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C38 1.399(8) .
C37 H37A 0.9300 .
C38 C39 1.319(12) .
C38 H38A 0.9300 .
C39 C40 1.390(12) .
C39 H39A 0.9300 .
C40 C41 1.400(8) .
C40 C42 1.422(10) .
C41 C41 1.448(13) 2_755
C42 C42 1.369(19) 2_755
C42 H42A 0.9300 .
