##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.4
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-10-07
_journal_date_accepted     2011-10-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     12
_journal_page_first     m1669
_journal_page_last     m1670
_journal_paper_category     QM
_journal_coeditor_code     BG2426
_publ_contact_author_name     'Herbst, Leandra'
_publ_contact_author_address
;
Department of Chemistry
University of the Free State
PO Box 339
Bloemfontein 9300
South Africa
;
_publ_contact_author_email     leandra9herbst@yahoo.com
_publ_contact_author_fax     '+27(0)51 4012177'
_publ_contact_author_phone     '+27(0)51 4017035'
_publ_section_title
;\
cyclo-Tetra-μ-oxido-tetrakis[(acetylacetonato-κ²O,O')\
bis(ethanolato-κO)niobium(V)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Herbst, Leandra'
;
Department of Chemistry
University of the Free State
9300 Bloemfontein
South Africa
;
    'Visser, Hendrik G.'
;
Department of Chemistry
University of the Free State
9300 Bloemfontein
South Africa
;
    'Roodt, Andreas'
;
Department of Chemistry
University of the Free State
9300 Bloemfontein
South Africa
;
    'Muller, Theunis J.'
;
Department of Chemistry
University of the Free State
9300 Bloemfontein
South Africa
;
_publ_section_synopsis     .
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
cyclo-Tetra-μ-oxido-tetrakis[(acetylacetonato-
κ²O,O')bis(ethanolato-κO)niobium(V)]
;
_chemical_formula_moiety     'C36 H68 Nb4 O20'
_chemical_formula_sum     'C36 H68 Nb4 O20 '
_chemical_formula_iupac     '[Nb4 (C2 H5 O)8 (C5 H7 O2)4 O4]'
_chemical_formula_weight     1192.54
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     13.907(5)
_cell_length_b     12.662(5)
_cell_length_c     21.354(5)
_cell_angle_alpha     90
_cell_angle_beta     136.982(13)
_cell_angle_gamma     90
_cell_volume     2565.4(15)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9935
_cell_measurement_theta_min     2.68
_cell_measurement_theta_max     28.33
_cell_measurement_temperature     180(2)
_exptl_crystal_description     'cuboid'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.27
_exptl_crystal_density_diffrn     1.544
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     0.938
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.701
_exptl_absorpt_correction_T_max     0.778
_exptl_special_details
;
The intensity data were collected on a Bruker X8 ApexII 4 K Kappa CCD
diffractometer using an exposure time of 40 s/frame. A total of 1709 frames
were collected with a frame width of 0.5° covering up to θ = 28.39° with
99.9% completeness accomplished.
;
_diffrn_ambient_temperature     180(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method     'φ and ω scans'
_diffrn_reflns_number     42149
_diffrn_reflns_av_R_equivalents     0.0322
_diffrn_reflns_theta_min     3.22
_diffrn_reflns_theta_max     28
_diffrn_reflns_theta_full     28
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     28
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
2σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     6191
_reflns_number_gt     5355
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0389
_refine_ls_R_factor_gt     0.0309
_refine_ls_wR_factor_ref     0.0796
_refine_ls_goodness_of_fit_ref     1.06
_refine_ls_restrained_S_all     1.081
_refine_ls_number_reflns     6191
_refine_ls_number_parameters     310
_refine_ls_number_restraints     85
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0310P)²+4.1146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0
_refine_diff_density_max     2.432
_refine_diff_density_min     -1.318
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cl Cl 0.1484 0.1585 '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'
_computing_data_collection     'APEX2 (Bruker, 2010)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.4871(3) 0.5567(3) 0.2203(2) 0.0376(6) Uani d . 1 . .
    C C2 0.5266(3) 0.6468(3) 0.2724(2) 0.0440(7) Uani d . 1 . .
    H H2 0.4807 0.7098 0.2414 0.053 Uiso calc R 1 . .
    C C3 0.6286(3) 0.6484(2) 0.3664(2) 0.0377(6) Uani d . 1 . .
    C C4 0.3652(4) 0.5634(3) 0.1170(2) 0.0635(11) Uani d . 1 . .
    H H4A 0.3966 0.544 0.0908 0.095 Uiso calc R 1 . .
    H H4B 0.3295 0.6344 0.0993 0.095 Uiso calc R 1 . .
    H H4C 0.2918 0.5161 0.0952 0.095 Uiso calc R 1 . .
    C C5 0.6564(5) 0.7475(3) 0.4162(3) 0.0597(10) Uani d . 1 . .
    H H5A 0.6275 0.7376 0.445 0.09 Uiso calc R 1 . .
    H H5B 0.6043 0.8049 0.3732 0.09 Uiso calc R 1 . .
    H H5C 0.7553 0.7635 0.462 0.09 Uiso calc R 1 . .
    C C6 0.4762(4) 0.3502(4) 0.3446(3) 0.0611(10) Uani d . 1 . .
    H H6A 0.4608 0.283 0.3581 0.073 Uiso calc R 1 . .
    H H6B 0.4148 0.3529 0.2791 0.073 Uiso calc R 1 . .
    C C7 0.4382(5) 0.4360(5) 0.3696(4) 0.0893(17) Uani d . 1 . .
    H H7A 0.3415 0.4284 0.336 0.134 Uiso calc R 1 . .
    H H7B 0.4506 0.5027 0.3548 0.134 Uiso calc R 1 . .
    H H7C 0.4976 0.4331 0.4342 0.134 Uiso calc R 1 . .
    C C8 0.7632(4) 0.2881(3) 0.2822(3) 0.0485(8) Uani d U 1 . .
    H H8A 0.8199 0.3423 0.2892 0.058 Uiso calc R 1 A 3
    H H8B 0.6702 0.2895 0.2191 0.058 Uiso calc R 1 A 3
    C C10 1.0999(3) 0.4854(3) 0.3539(2) 0.0402(7) Uani d . 1 . .
    C C11 1.1829(4) 0.5716(3) 0.3770(3) 0.0494(8) Uani d . 1 . .
    H H11 1.2651 0.5589 0.3937 0.059 Uiso calc R 1 . .
    C C12 1.1506(4) 0.6763(3) 0.3769(2) 0.0468(8) Uani d . 1 . .
    C C13 1.1348(4) 0.3772(3) 0.3489(3) 0.0571(9) Uani d . 1 . .
    H H13A 1.0784 0.36 0.2861 0.086 Uiso calc R 1 . .
    H H13B 1.116 0.3276 0.3729 0.086 Uiso calc R 1 . .
    H H13C 1.2328 0.3739 0.3844 0.086 Uiso calc R 1 . .
    C C14 1.2474(5) 0.7644(4) 0.4018(3) 0.0672(12) Uani d . 1 . .
    H H14A 1.3141 0.7374 0.4039 0.101 Uiso calc R 1 . .
    H H14B 1.2967 0.7925 0.4609 0.101 Uiso calc R 1 . .
    H H14C 1.1926 0.8194 0.3566 0.101 Uiso calc R 1 . .
    C C15 0.9542(5) 0.8296(3) 0.4372(3) 0.0672(11) Uani d . 1 . .
    H H15A 1.0526 0.81 0.4879 0.081 Uiso calc R 1 . .
    H H15B 0.921 0.8503 0.4625 0.081 Uiso calc R 1 . .
    C C16 0.9434(7) 0.9182(4) 0.3908(4) 0.103(2) Uani d . 1 . .
    H H16A 0.8466 0.9396 0.3416 0.155 Uiso calc R 1 . .
    H H16B 0.9777 0.8989 0.3665 0.155 Uiso calc R 1 . .
    H H16C 0.9986 0.9755 0.4333 0.155 Uiso calc R 1 . .
    O O1 0.81776(19) 0.51714(15) 0.36184(13) 0.0296(4) Uani d . 1 B .
    O O2 0.54526(19) 0.46715(16) 0.25306(13) 0.0342(4) Uani d . 1 C .
    O O3 0.7048(2) 0.56870(15) 0.41852(13) 0.0323(4) Uani d . 1 C .
    O O4 0.6178(2) 0.35591(17) 0.39197(14) 0.0351(4) Uani d . 1 C .
    O O5 0.90700(18) 0.40537(14) 0.51497(12) 0.0290(4) Uani d . 1 . .
    O O6 0.7517(2) 0.31023(15) 0.34129(13) 0.0322(4) Uani d U 1 C .
    O O7 0.9881(2) 0.49253(17) 0.33447(14) 0.0362(4) Uani d . 1 . .
    O O8 1.0433(2) 0.70416(18) 0.35616(16) 0.0434(5) Uani d . 1 . .
    O O9 0.8765(2) 0.74043(15) 0.38001(14) 0.0386(5) Uani d . 1 . .
    O O10 0.7637(2) 0.62579(19) 0.22326(14) 0.0458(5) Uani d U 1 . .
    Nb Nb1 0.74205(2) 0.422519(18) 0.394088(15) 0.02353(7) Uani d . 1 . .
    Nb Nb2 0.90559(2) 0.611158(19) 0.352545(16) 0.02815(7) Uani d . 1 . .
    C C17A 0.7186(18) 0.6351(11) 0.1421(9) 0.075(4) Uani d PDU 0.399(12) B 1
    H H17A 0.7289 0.7091 0.1364 0.09 Uiso calc PR 0.399(12) B 1
    H H17B 0.618 0.6213 0.0954 0.09 Uiso calc PR 0.399(12) B 1
    C C18A 0.7686(18) 0.5806(10) 0.1159(9) 0.088(5) Uani d PDU 0.399(12) B 1
    H H18A 0.6919 0.5624 0.0521 0.132 Uiso calc PR 0.399(12) B 1
    H H18B 0.8142 0.5173 0.1519 0.132 Uiso calc PR 0.399(12) B 1
    H H18C 0.8352 0.6235 0.1253 0.132 Uiso calc PR 0.399(12) B 1
    C C17B 0.7207(17) 0.5822(11) 0.1469(7) 0.145(7) Uani d PDU 0.601(12) B 2
    H H17C 0.7969 0.5989 0.1545 0.174 Uiso calc PR 0.601(12) B 2
    H H17D 0.7274 0.5067 0.1572 0.174 Uiso calc PR 0.601(12) B 2
    C C18B 0.6150(15) 0.5917(14) 0.0646(7) 0.184(8) Uani d PDU 0.601(12) B 2
    H H18D 0.5957 0.6654 0.049 0.276 Uiso calc PR 0.601(12) B 2
    H H18E 0.5366 0.5595 0.0484 0.276 Uiso calc PR 0.601(12) B 2
    H H18F 0.6292 0.5578 0.0317 0.276 Uiso calc PR 0.601(12) B 2
    C C9A 0.828(3) 0.1850(12) 0.3022(14) 0.068(4) Uani d PU 0.53(5) C 3
    H H9A1 0.9206 0.1841 0.3642 0.102 Uiso calc PR 0.53(5) C 3
    H H9A2 0.8335 0.1718 0.2608 0.102 Uiso calc PR 0.53(5) C 3
    H H9A3 0.7713 0.1312 0.2948 0.102 Uiso calc PR 0.53(5) C 3
    C C9B 0.885(4) 0.218(3) 0.330(2) 0.076(7) Uani d PU 0.47(5) C 4
    H H9B1 0.9691 0.2514 0.3856 0.114 Uiso calc PR 0.47(5) C 4
    H H9B2 0.8959 0.2052 0.2909 0.114 Uiso calc PR 0.47(5) C 4
    H H9B3 0.8706 0.1524 0.3442 0.114 Uiso calc PR 0.47(5) C 4
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 O2 . 1.266(4) ?
    C1 C2 . 1.396(5) ?
    C1 C4 . 1.509(4) ?
    C2 C3 . 1.370(4) ?
    C2 H2 . 0.93 ?
    C3 O3 . 1.286(3) ?
    C3 C5 . 1.501(4) ?
    C4 H4A . 0.96 ?
    C4 H4B . 0.96 ?
    C4 H4C . 0.96 ?
    C5 H5A . 0.96 ?
    C5 H5B . 0.96 ?
    C5 H5C . 0.96 ?
    C6 O4 . 1.412(4) ?
    C6 C7 . 1.468(6) ?
    C6 H6A . 0.97 ?
    C6 H6B . 0.97 ?
    C7 H7A . 0.96 ?
    C7 H7B . 0.96 ?
    C7 H7C . 0.96 ?
    C8 O6 . 1.411(4) ?
    C8 C9A . 1.460(15) ?
    C8 C9B . 1.476(16) ?
    C8 H8A . 0.97 ?
    C8 H8B . 0.97 ?
    C10 O7 . 1.287(4) ?
    C10 C11 . 1.390(5) ?
    C10 C13 . 1.484(5) ?
    C11 C12 . 1.398(5) ?
    C11 H11 . 0.93 ?
    C12 O8 . 1.258(4) ?
    C12 C14 . 1.514(5) ?
    C13 H13A . 0.96 ?
    C13 H13B . 0.96 ?
    C13 H13C . 0.96 ?
    C14 H14A . 0.96 ?
    C14 H14B . 0.96 ?
    C14 H14C . 0.96 ?
    C15 O9 . 1.415(4) ?
    C15 C16 . 1.429(6) ?
    C15 H15A . 0.97 ?
    C15 H15B . 0.97 ?
    C16 H16A . 0.96 ?
    C16 H16B . 0.96 ?
    C16 H16C . 0.96 ?
    O1 Nb2 . 1.8173(19) ?
    O1 Nb1 . 2.0196(19) ?
    O2 Nb1 . 2.197(2) ?
    O3 Nb1 . 2.089(2) ?
    O4 Nb1 . 1.894(2) ?
    O5 Nb1 . 1.8204(19) ?
    O5 Nb2 3_766 2.0145(19) ?
    O6 Nb1 . 1.8793(19) ?
    O7 Nb2 . 2.090(2) ?
    O8 Nb2 . 2.201(2) ?
    O9 Nb2 . 1.880(2) ?
    O10 C17A . 1.349(12) ?
    O10 C17B . 1.377(11) ?
    O10 Nb2 . 1.893(2) ?
    Nb2 O5 3_766 2.0145(19) ?
    C17A C18A . 1.357(15) ?
    C17A H17A . 0.97 ?
    C17A H17B . 0.97 ?
    C18A H18A . 0.96 ?
    C18A H18B . 0.96 ?
    C18A H18C . 0.96 ?
    C17B C18B . 1.219(12) ?
    C17B H17C . 0.97 ?
    C17B H17D . 0.97 ?
    C18B H18D . 0.96 ?
    C18B H18E . 0.96 ?
    C18B H18F . 0.96 ?
    C9A H9A1 . 0.96 ?
    C9A H9A2 . 0.96 ?
    C9A H9A3 . 0.96 ?
    C9B H9B1 . 0.96 ?
    C9B H9B2 . 0.96 ?
    C9B H9B3 . 0.96 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 C1 C2 . . 124.8(3) ?
    O2 C1 C4 . . 116.1(3) ?
    C2 C1 C4 . . 119.1(3) ?
    C3 C2 C1 . . 124.3(3) ?
    C3 C2 H2 . . 117.9 ?
    C1 C2 H2 . . 117.9 ?
    O3 C3 C2 . . 124.9(3) ?
    O3 C3 C5 . . 114.9(3) ?
    C2 C3 C5 . . 120.3(3) ?
    C1 C4 H4A . . 109.5 ?
    C1 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C1 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C3 C5 H5A . . 109.5 ?
    C3 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C3 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    O4 C6 C7 . . 112.7(3) ?
    O4 C6 H6A . . 109.1 ?
    C7 C6 H6A . . 109.1 ?
    O4 C6 H6B . . 109.1 ?
    C7 C6 H6B . . 109.1 ?
    H6A C6 H6B . . 107.8 ?
    C6 C7 H7A . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C6 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    O6 C8 C9A . . 111.3(7) ?
    O6 C8 C9B . . 109.2(9) ?
    O6 C8 H8A . . 109.4 ?
    C9A C8 H8A . . 109.4 ?
    C9B C8 H8A . . 85.6 ?
    O6 C8 H8B . . 109.4 ?
    C9A C8 H8B . . 109.4 ?
    C9B C8 H8B . . 131.4 ?
    H8A C8 H8B . . 108 ?
    O7 C10 C11 . . 123.6(3) ?
    O7 C10 C13 . . 115.1(3) ?
    C11 C10 C13 . . 121.4(3) ?
    C10 C11 C12 . . 124.2(3) ?
    C10 C11 H11 . . 117.9 ?
    C12 C11 H11 . . 117.9 ?
    O8 C12 C11 . . 124.2(3) ?
    O8 C12 C14 . . 115.9(4) ?
    C11 C12 C14 . . 119.8(3) ?
    C10 C13 H13A . . 109.5 ?
    C10 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C10 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C12 C14 H14A . . 109.5 ?
    C12 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C12 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    O9 C15 C16 . . 113.7(4) ?
    O9 C15 H15A . . 108.8 ?
    C16 C15 H15A . . 108.8 ?
    O9 C15 H15B . . 108.8 ?
    C16 C15 H15B . . 108.8 ?
    H15A C15 H15B . . 107.7 ?
    C15 C16 H16A . . 109.5 ?
    C15 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C15 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    Nb2 O1 Nb1 . . 170.20(11) ?
    C1 O2 Nb1 . . 129.84(19) ?
    C3 O3 Nb1 . . 132.58(19) ?
    C6 O4 Nb1 . . 144.2(2) ?
    Nb1 O5 Nb2 . 3_766 177.29(11) ?
    C8 O6 Nb1 . . 142.3(2) ?
    C10 O7 Nb2 . . 133.4(2) ?
    C12 O8 Nb2 . . 129.8(2) ?
    C15 O9 Nb2 . . 139.6(2) ?
    C17A O10 Nb2 . . 153.1(7) ?
    C17B O10 Nb2 . . 140.8(5) ?
    O5 Nb1 O6 . . 101.06(9) ?
    O5 Nb1 O4 . . 99.35(9) ?
    O6 Nb1 O4 . . 96.49(9) ?
    O5 Nb1 O1 . . 97.11(8) ?
    O6 Nb1 O1 . . 87.74(8) ?
    O4 Nb1 O1 . . 161.86(8) ?
    O5 Nb1 O3 . . 92.12(8) ?
    O6 Nb1 O3 . . 163.72(8) ?
    O4 Nb1 O3 . . 90.68(9) ?
    O1 Nb1 O3 . . 81.13(8) ?
    O5 Nb1 O2 . . 171.80(8) ?
    O6 Nb1 O2 . . 86.33(8) ?
    O4 Nb1 O2 . . 83.19(9) ?
    O1 Nb1 O2 . . 79.48(8) ?
    O3 Nb1 O2 . . 80.01(8) ?
    O1 Nb2 O9 . . 102.78(9) ?
    O1 Nb2 O10 . . 98.99(10) ?
    O9 Nb2 O10 . . 97.89(10) ?
    O1 Nb2 O5 . 3_766 93.52(8) ?
    O9 Nb2 O5 . 3_766 90.28(8) ?
    O10 Nb2 O5 . 3_766 163.13(9) ?
    O1 Nb2 O7 . . 93.03(8) ?
    O9 Nb2 O7 . . 162.89(9) ?
    O10 Nb2 O7 . . 85.90(10) ?
    O5 Nb2 O7 3_766 . 82.15(8) ?
    O1 Nb2 O8 . . 169.64(8) ?
    O9 Nb2 O8 . . 84.44(9) ?
    O10 Nb2 O8 . . 87.20(10) ?
    O5 Nb2 O8 3_766 . 78.88(8) ?
    O7 Nb2 O8 . . 79.06(9) ?
    O10 C17A C18A . . 126.0(13) ?
    O10 C17A H17A . . 105.8 ?
    C18A C17A H17A . . 105.8 ?
    O10 C17A H17B . . 105.8 ?
    C18A C17A H17B . . 105.8 ?
    H17A C17A H17B . . 106.2 ?
    C18B C17B O10 . . 133.5(13) ?
    C18B C17B H17C . . 103.8 ?
    O10 C17B H17C . . 103.8 ?
    C18B C17B H17D . . 103.8 ?
    O10 C17B H17D . . 103.8 ?
    H17C C17B H17D . . 105.4 ?
    C17B C18B H18D . . 109.5 ?
    C17B C18B H18E . . 109.5 ?
    H18D C18B H18E . . 109.5 ?
    C17B C18B H18F . . 109.5 ?
    H18D C18B H18F . . 109.5 ?
    H18E C18B H18F . . 109.5 ?
    C8 C9A H9A1 . . 109.5 ?
    C8 C9A H9A2 . . 109.5 ?
    C8 C9A H9A3 . . 109.5 ?
    C8 C9B H9B1 . . 109.5 ?
    C8 C9B H9B2 . . 109.5 ?
    C8 C9B H9B3 . . 109.5 ?
