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#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_TMA-PSb2Nb12O40

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            
'tetramethylammonium bisantimonydodecaniobophosphate'
_chemical_melting_point          ?
_chemical_formula_moiety         '9(C4 H12 N) P Sb2 Nb12 O40, 28(H2 O)'
_chemical_formula_sum            'C104 H264 N26 Nb36 O209 P3 Sb6'
_chemical_formula_weight         9391.57

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'
P P 0.1023 0.0942 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5271(6)
_cell_length_b                   15.3790(7)
_cell_length_c                   38.1915(18)
_cell_angle_alpha                95.0150(10)
_cell_angle_beta                 93.7760(10)
_cell_angle_gamma                93.5710(10)
_cell_volume                     7879.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9711
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             4569
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.877
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94959
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32166
_reflns_number_gt                29918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+64.3078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32166
_refine_ls_number_parameters     1805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.00474(3) 0.44324(3) 0.30023(2) 0.0134(3) Uani 1 1 d . . . . .
Nb2 Nb 0.25799(4) 0.35255(3) 0.26653(2) 0.0139(3) Uani 1 1 d . . . . .
Nb3 Nb 0.13938(4) 0.54023(3) 0.22888(2) 0.0143(3) Uani 1 1 d . . . . .
Nb4 Nb 0.01739(3) 0.63970(3) 0.35148(2) 0.0125(3) Uani 1 1 d . . . . .
Nb5 Nb 0.11498(3) 0.46667(3) 0.38951(2) 0.0122(3) Uani 1 1 d . . . . .
Nb6 Nb 0.36668(4) 0.37554(3) 0.35650(2) 0.0131(3) Uani 1 1 d . . . . .
Nb7 Nb 0.48163(3) 0.47038(3) 0.28988(2) 0.0137(3) Uani 1 1 d . . . . .
Nb8 Nb 0.36744(4) 0.65614(3) 0.24841(2) 0.0130(3) Uani 1 1 d . . . . .
Nb9 Nb 0.14101(4) 0.74057(3) 0.27856(2) 0.0137(3) Uani 1 1 d . . . . .
Nb10 Nb 0.26143(3) 0.76515(3) 0.37788(2) 0.0121(3) Uani 1 1 d . . . . .
Nb11 Nb 0.36375(3) 0.58765(3) 0.41282(2) 0.0125(3) Uani 1 1 d . . . . .
Nb12 Nb 0.48847(3) 0.68036(3) 0.34805(2) 0.0130(3) Uani 1 1 d . . . . .
Nb13 Nb 0.86114(5) 0.89876(3) 0.92011(2) 0.0252(3) Uani 1 1 d . . . . .
Nb14 Nb 1.10845(4) 0.81685(4) 0.95299(2) 0.0233(3) Uani 1 1 d . . . . .
Nb15 Nb 0.76411(5) 0.88066(4) 1.01081(2) 0.0307(3) Uani 1 1 d . . . . .
Nb16 Nb 0.75901(4) 1.08029(4) 0.96769(2) 0.0235(3) Uani 1 1 d . . . . .
Nb17 Nb 1.09541(4) 1.01707(3) 0.91038(2) 0.0189(3) Uani 1 1 d . . . . .
Nb18 Nb 1.01017(4) 0.79937(4) 1.04362(2) 0.0242(3) Uani 1 1 d . . . . .
Sb1 Sb 0.36450(3) 0.82411(2) 0.30722(2) 0.0138(3) Uani 1 1 d . . . . .
Sb2 Sb 0.13877(3) 0.29433(2) 0.33372(2) 0.0154(3) Uani 1 1 d . . . . .
Sb3 Sb 0.88780(3) 0.73364(2) 0.96806(2) 0.0192(3) Uani 1 1 d . . . . .
P1 P 0.25002(9) 0.56024(8) 0.32057(3) 0.0095(3) Uani 1 1 d . . . . .
P2 P 1.0000 1.0000 1.0000 0.0129(4) Uani 1 2 d S . P . .
O1 O -0.0984(3) 0.3714(3) 0.28370(11) 0.0198(9) Uani 1 1 d . . . . .
O2 O 0.1219(3) 0.3603(2) 0.29103(10) 0.0151(8) Uani 1 1 d . . . . .
O3 O 0.0346(3) 0.3915(2) 0.34784(10) 0.0153(8) Uani 1 1 d . . . . .
O4 O -0.0556(3) 0.5394(3) 0.32205(10) 0.0173(8) Uani 1 1 d . . . . .
O5 O 0.0417(3) 0.4993(2) 0.25990(10) 0.0168(8) Uani 1 1 d . . . . .
O6 O 0.1469(3) 0.5358(2) 0.33407(9) 0.0121(8) Uani 1 1 d . . . . .
O7 O 0.2287(3) 0.2534(2) 0.23908(10) 0.0188(8) Uani 1 1 d . . . . .
O8 O 0.2123(3) 0.4383(2) 0.23755(10) 0.0166(8) Uani 1 1 d . . . . .
O9 O 0.3942(3) 0.3746(2) 0.26194(10) 0.0161(8) Uani 1 1 d . . . . .
O10 O 0.2830(3) 0.3002(2) 0.31474(10) 0.0163(8) Uani 1 1 d . . . . .
O11 O 0.3071(3) 0.4772(2) 0.31270(10) 0.0140(8) Uani 1 1 d . . . . .
O12 O 0.0817(3) 0.5106(3) 0.18668(11) 0.0240(9) Uani 1 1 d . . . . .
O13 O 0.2649(3) 0.6025(2) 0.21550(10) 0.0164(8) Uani 1 1 d . . . . .
O14 O 0.0959(3) 0.6640(2) 0.23745(10) 0.0161(8) Uani 1 1 d . . . . .
O15 O 0.2339(3) 0.6059(2) 0.28604(9) 0.0132(8) Uani 1 1 d . . . . .
O16 O -0.0810(3) 0.7002(3) 0.36541(11) 0.0189(8) Uani 1 1 d . . . . .
O17 O 0.1320(3) 0.7103(2) 0.37564(10) 0.0159(8) Uani 1 1 d . . . . .
O18 O 0.0498(3) 0.6946(2) 0.30861(10) 0.0149(8) Uani 1 1 d . . . . .
O19 O 0.0249(3) 0.5560(2) 0.38852(10) 0.0149(8) Uani 1 1 d . . . . .
O20 O 0.0740(3) 0.4060(2) 0.42403(10) 0.0168(8) Uani 1 1 d . . . . .
O21 O 0.2177(3) 0.3804(2) 0.36907(10) 0.0146(8) Uani 1 1 d . . . . .
O22 O 0.2254(3) 0.5385(2) 0.41104(9) 0.0144(8) Uani 1 1 d . . . . .
O23 O 0.4024(3) 0.2887(3) 0.38142(10) 0.0194(9) Uani 1 1 d . . . . .
O24 O 0.4762(3) 0.3922(2) 0.32892(10) 0.0168(8) Uani 1 1 d . . . . .
O25 O 0.3949(3) 0.4749(2) 0.38922(10) 0.0156(8) Uani 1 1 d . . . . .
O26 O 0.5959(3) 0.4492(3) 0.27290(11) 0.0215(9) Uani 1 1 d . . . . .
O27 O 0.4299(3) 0.5535(2) 0.25819(10) 0.0165(8) Uani 1 1 d . . . . .
O28 O 0.5166(3) 0.5706(3) 0.32498(10) 0.0165(8) Uani 1 1 d . . . . .
O29 O 0.4481(3) 0.7063(3) 0.22037(10) 0.0181(8) Uani 1 1 d . . . . .
O30 O 0.2824(3) 0.7617(2) 0.26120(10) 0.0160(8) Uani 1 1 d . . . . .
O31 O 0.4308(3) 0.7125(2) 0.29780(10) 0.0140(8) Uani 1 1 d . . . . .
O32 O 0.0906(3) 0.8393(3) 0.26813(10) 0.0192(9) Uani 1 1 d . . . . .
O33 O 0.2321(3) 0.7880(2) 0.32421(10) 0.0148(8) Uani 1 1 d . . . . .
O34 O 0.2450(3) 0.8721(2) 0.39697(11) 0.0195(9) Uani 1 1 d . . . . .
O35 O 0.3152(3) 0.7092(2) 0.41669(10) 0.0150(8) Uani 1 1 d . . . . .
O36 O 0.4007(3) 0.7864(2) 0.35860(10) 0.0152(8) Uani 1 1 d . . . . .
O37 O 0.3113(3) 0.6224(2) 0.34930(9) 0.0120(8) Uani 1 1 d . . . . .
O38 O 0.4019(3) 0.5797(3) 0.45713(10) 0.0189(8) Uani 1 1 d . . . . .
O39 O 0.4828(3) 0.6443(2) 0.39407(10) 0.0158(8) Uani 1 1 d . . . . .
O40 O 0.6045(3) 0.7419(3) 0.35045(10) 0.0189(8) Uani 1 1 d . . . . .
O41 O 0.7936(3) 0.8400(3) 0.88413(11) 0.0277(10) Uani 1 1 d . . . . .
O42 O 0.9593(4) 0.8042(3) 0.93320(16) 0.0459(15) Uani 1 1 d . . . . .
O43 O 0.8001(6) 0.8350(4) 0.96069(16) 0.065(2) Uani 1 1 d . . . . .
O44 O 0.7842(7) 0.9939(4) 0.92917(17) 0.081(3) Uani 1 1 d . . . . .
O45 O 0.9616(4) 0.9605(3) 0.89852(18) 0.0508(17) Uani 1 1 d . . . . .
O46 O 1.1076(6) 1.0280(5) 1.0182(2) 0.015(3) Uani 0.492(16) 1 d . . . . .
O47 O 1.1486(4) 0.7222(3) 0.93133(13) 0.0331(11) Uani 1 1 d . . . . .
O48 O 1.1364(4) 0.9030(4) 0.9222(2) 0.060(2) Uani 1 1 d . . . . .
O49 O 1.0288(4) 0.7592(5) 0.99105(13) 0.060(2) Uani 1 1 d . . . . .
O50 O 1.0572(6) 0.9164(5) 1.00397(19) 0.016(3) Uani 0.490(16) 1 d . . . . .
O51 O 0.6557(3) 0.8129(3) 1.01285(13) 0.0339(11) Uani 1 1 d . . . . .
O52 O 0.7142(7) 0.9809(4) 0.99324(18) 0.086(3) Uani 1 1 d . . . . .
O53 O 0.8691(4) 0.7888(4) 1.01809(14) 0.0506(17) Uani 1 1 d . . . . .
O54 O 0.9457(5) 0.9414(5) 1.02439(19) 0.012(2) Uani 0.491(15) 1 d . . . . .
O55 O 0.6474(4) 1.1179(4) 0.95299(14) 0.0488(15) Uani 1 1 d . . . . .
O56 O 0.7861(5) 1.1481(5) 1.01367(14) 0.069(2) Uani 1 1 d . . . . .
O57 O 1.1391(4) 1.0249(4) 0.86891(14) 0.0514(16) Uani 1 1 d . . . . .
O58 O 1.2083(4) 1.0705(4) 0.94210(18) 0.065(2) Uani 1 1 d . . . . .
O59 O 1.0327(4) 1.1279(4) 0.91922(18) 0.063(2) Uani 1 1 d . . . . .
O60 O 1.0079(4) 0.6962(3) 1.06001(12) 0.0398(13) Uani 1 1 d . . . . .
O61 O 1.1447(5) 0.8384(5) 1.05022(13) 0.068(2) Uani 1 1 d . . . . .
O62 O 0.9886(6) 1.0470(5) 1.0361(2) 0.018(3) Uani 0.518(16) 1 d . . . . .
O64 O 0.6965(3) 0.2721(3) 0.45974(11) 0.0278(10) Uani 1 1 d . . . . .
O65 O 0.0457(6) 0.4684(4) 0.97080(16) 0.0632(19) Uani 1 1 d . . . . .
O66 O 0.3898(5) 0.3312(4) 0.03631(16) 0.0562(17) Uani 1 1 d . . . . .
O67 O 0.3190(4) 0.1926(4) 0.17918(13) 0.0439(14) Uani 1 1 d . . . . .
O68 O 0.6326(5) 0.8815(4) 0.30975(17) 0.0561(17) Uani 1 1 d . . . . .
O69 O 0.7063(4) 0.3689(4) 0.09793(14) 0.0446(14) Uani 1 1 d . . . . .
O70 O 0.7211(5) 0.1748(5) 0.35913(18) 0.0643(18) Uani 1 1 d . . . . .
O71 O 0.2857(5) 0.3177(4) 0.09634(16) 0.0513(15) Uani 1 1 d . . . . .
O72 O 0.5195(5) 0.8139(6) 0.0622(2) 0.081(2) Uani 1 1 d . . . . .
O73 O 0.9192(4) 0.5075(4) 0.14627(18) 0.0568(17) Uani 1 1 d . . . . .
O74 O 0.2847(4) 0.9517(4) 0.46425(14) 0.0447(13) Uani 1 1 d . . . . .
O75 O 0.5430(6) 0.8658(4) 0.24065(19) 0.073(2) Uani 1 1 d . . . . .
O76 O 0.7526(4) 0.4280(4) 0.16945(15) 0.0522(16) Uani 1 1 d . . . . .
O77 O 0.5651(4) 0.4408(4) 0.05398(16) 0.0497(14) Uani 1 1 d . . . . .
O78 O 0.1149(4) 0.1329(4) 0.26916(15) 0.0449(13) Uani 1 1 d . . . . .
O79 O 0.5708(4) 0.2148(3) 0.40193(12) 0.0334(11) Uani 1 1 d . . . . .
O80 O 0.0920(3) 0.4727(3) 0.49216(11) 0.0256(10) Uani 1 1 d . . . . .
O81 O 0.7664(4) 0.8385(4) 0.46323(14) 0.0403(12) Uani 1 1 d . . . . .
O82 O 0.2131(4) 0.9876(3) 0.28257(14) 0.0408(13) Uani 1 1 d . . . . .
O83 O 0.7759(3) 0.7975(3) 0.39165(12) 0.0250(10) Uani 1 1 d . . . . .
O84 O 0.7388(3) 0.3677(3) 0.23744(12) 0.0313(11) Uani 1 1 d . . . . .
O85 O 0.2795(3) 0.5556(3) 0.51023(11) 0.0236(9) Uani 1 1 d . . . . .
O87 O 0.2765(4) 0.0035(3) 0.35251(14) 0.0401(13) Uani 1 1 d . . . . .
O88 O 0.3622(4) 0.8000(3) 0.48213(12) 0.0313(11) Uani 1 1 d . . . . .
O89 O 0.2417(5) 0.6205(4) 0.14573(14) 0.0537(16) Uani 1 1 d . . . . .
O90 O 0.8803(7) 0.8584(7) 0.5669(2) 0.097(3) Uani 1 1 d . . . . .
O91 O 0.9009(5) 0.9761(5) 0.5042(3) 0.077(3) Uani 1 1 d . . . . .
O92 O 0.0289(4) 0.5735(4) 0.91685(15) 0.0460(14) Uani 1 1 d . . . . .
O93 O 0.0485(5) 0.6529(4) 0.12461(16) 0.0593(17) Uani 1 1 d . . . . .
O94 O 0.4353(6) 0.6922(5) 0.14884(15) 0.0642(19) Uani 1 1 d . . . . .
O95 O 0.9373(7) 0.9369(5) 0.2494(2) 0.086(3) Uani 1 1 d . . . . .
O96 O 0.9806(6) 0.7272(6) 0.18486(18) 0.082(2) Uani 1 1 d . . . . .
O97 O 0.1348(7) 0.1370(5) 0.81658(18) 0.078(2) Uani 1 1 d . . . . .
O98 O 0.4951(6) 0.1260(6) 0.1772(2) 0.085(2) Uani 1 1 d . . . . .
O99 O 0.8325(6) 0.5508(4) 0.8887(2) 0.086(3) Uani 1 1 d . . . . .
O100 O 0.8263(6) 0.1682(5) 0.4253(3) 0.099(3) Uani 1 1 d . . . . .
O101 O 0.9912(10) 0.2441(6) 0.4069(3) 0.160(6) Uani 1 1 d . . . . .
O102 O 0.8976(9) 0.1043(8) 0.2569(4) 0.152(6) Uani 1 1 d . . . . .
O103 O 0.5159(14) 0.8435(7) 0.1314(3) 0.191(8) Uani 1 1 d . . . . .
O104 O 0.2485(8) 0.9421(6) 0.8194(3) 0.128(5) Uani 1 1 d . . . . .
O105 O 0.2624(5) 0.1592(4) 0.39047(16) 0.0599(18) Uani 1 1 d . . . . .
O106 O 0.6708(7) 0.2124(6) 0.1977(3) 0.083(4) Uani 0.81(2) 1 d . . . . .
O107 O 0.8539(11) 0.2219(7) 0.3142(6) 0.259(12) Uani 1 1 d . . . . .
O108 O 0.5808(17) 0.9564(11) 0.1837(3) 0.297(14) Uani 1 1 d . . . . .
O109 O 0.7468(14) 0.1756(12) 0.2298(5) 0.050(7) Uani 0.33(2) 1 d . . . . .
O110 O 0.859(2) 1.0215(14) 0.4803(7) 0.103(12) Uani 0.42(3) 1 d . . . . .
N1 N 0.0231(4) 0.7329(3) 0.46689(14) 0.0267(12) Uani 1 1 d . . . . .
N2 N 0.6248(3) 0.6783(3) 0.51952(12) 0.0182(10) Uani 1 1 d . . . . .
N3 N 0.5552(4) 0.9710(3) 0.42197(13) 0.0215(11) Uani 1 1 d . . . . .
N4 N 0.9542(4) 0.9761(4) 0.35615(15) 0.0290(12) Uani 1 1 d . . . . .
N5 N 0.7312(3) 0.4722(3) 0.38638(13) 0.0181(10) Uani 1 1 d . . . . .
N6 N 0.7707(4) 0.6661(3) 0.26226(15) 0.0254(12) Uani 1 1 d . . . . .
N7 N 0.7211(6) 0.6558(6) 0.0922(2) 0.059(2) Uani 1 1 d . . . . .
N8 N 0.4740(4) 0.4309(4) 0.16864(15) 0.0335(14) Uani 1 1 d . . . . .
N9 N 0.4980(5) 0.1325(4) 0.28475(16) 0.0383(15) Uani 1 1 d . . . . .
N10 N 0.9959(4) 0.2501(4) 0.17726(14) 0.0306(13) Uani 1 1 d . . . . .
N11 N 0.5398(5) 0.1075(5) 0.0727(2) 0.0502(18) Uani 1 1 d . . . . .
N12 N 0.7829(7) 0.0921(4) 0.83328(18) 0.057(2) Uani 1 1 d . . . . .
N13 N 0.7097(5) 0.3920(5) 0.96707(18) 0.0489(18) Uani 1 1 d . . . . .
C1 C 0.0332(6) 0.8107(4) 0.4462(2) 0.0336(16) Uani 1 1 d . . . . .
H1A H -0.0255 0.8445 0.4483 0.050 Uiso 1 1 calc R U . . .
H1B H 0.0390 0.7910 0.4213 0.050 Uiso 1 1 calc R U . . .
H1C H 0.0927 0.8474 0.4553 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1132(5) 0.6814(4) 0.46335(19) 0.0301(14) Uani 1 1 d . . . . .
H2A H 0.1723 0.7177 0.4731 0.045 Uiso 1 1 calc R U . . .
H2B H 0.1200 0.6638 0.4384 0.045 Uiso 1 1 calc R U . . .
H2C H 0.1059 0.6292 0.4762 0.045 Uiso 1 1 calc R U . . .
C3 C -0.0670(5) 0.6765(5) 0.45219(18) 0.0284(14) Uani 1 1 d . . . . .
H3A H -0.0776 0.6279 0.4668 0.043 Uiso 1 1 calc R U . . .
H3B H -0.0572 0.6532 0.4280 0.043 Uiso 1 1 calc R U . . .
H3C H -0.1252 0.7114 0.4521 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0108(7) 0.7608(6) 0.5045(2) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.0003 0.7091 0.5174 0.074 Uiso 1 1 calc R U . . .
H4B H -0.0467 0.7963 0.5061 0.074 Uiso 1 1 calc R U . . .
H4C H 0.0706 0.7955 0.5147 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6324(5) 0.6531(4) 0.48116(15) 0.0254(13) Uani 1 1 d . . . . .
H5A H 0.6478 0.5917 0.4777 0.038 Uiso 1 1 calc R U . . .
H5B H 0.6851 0.6901 0.4724 0.038 Uiso 1 1 calc R U . . .
H5C H 0.5690 0.6609 0.4682 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5432(5) 0.6236(4) 0.53289(16) 0.0236(13) Uani 1 1 d . . . . .
H6A H 0.4801 0.6332 0.5202 0.035 Uiso 1 1 calc R U . . .
H6B H 0.5393 0.6398 0.5581 0.035 Uiso 1 1 calc R U . . .
H6C H 0.5566 0.5617 0.5291 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7207(4) 0.6641(4) 0.53970(17) 0.0247(13) Uani 1 1 d . . . . .
H7A H 0.7344 0.6023 0.5363 0.037 Uiso 1 1 calc R U . . .
H7B H 0.7153 0.6809 0.5648 0.037 Uiso 1 1 calc R U . . .
H7C H 0.7748 0.7000 0.5312 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6035(5) 0.7724(4) 0.52501(18) 0.0273(14) Uani 1 1 d . . . . .
H8A H 0.6568 0.8086 0.5161 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5997 0.7890 0.5502 0.041 Uiso 1 1 calc R U . . .
H8C H 0.5402 0.7815 0.5123 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6336(9) 0.9738(8) 0.3973(4) 0.098(5) Uani 1 1 d . . . . .
H9A H 0.6431 1.0331 0.3900 0.148 Uiso 1 1 calc R U . . .
H9B H 0.6144 0.9327 0.3765 0.148 Uiso 1 1 calc R U . . .
H9C H 0.6957 0.9573 0.4088 0.148 Uiso 1 1 calc R U . . .
C10 C 0.5364(6) 0.8785(4) 0.43081(19) 0.0334(16) Uani 1 1 d . . . . .
H10A H 0.5952 0.8604 0.4439 0.050 Uiso 1 1 calc R U . . .
H10B H 0.5224 0.8399 0.4090 0.050 Uiso 1 1 calc R U . . .
H10C H 0.4793 0.8748 0.4453 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4643(7) 1.0034(7) 0.4053(3) 0.075(4) Uani 1 1 d . . . . .
H11A H 0.4103 0.9986 0.4211 0.112 Uiso 1 1 calc R U . . .
H11B H 0.4452 0.9682 0.3830 0.112 Uiso 1 1 calc R U . . .
H11C H 0.4771 1.0647 0.4009 0.112 Uiso 1 1 calc R U . . .
C12 C 0.5850(13) 1.0277(6) 0.4541(3) 0.109(6) Uani 1 1 d . . . . .
H12A H 0.5963 1.0881 0.4483 0.164 Uiso 1 1 calc R U . . .
H12B H 0.6463 1.0083 0.4652 0.164 Uiso 1 1 calc R U . . .
H12C H 0.5323 1.0245 0.4705 0.164 Uiso 1 1 calc R U . . .
C13 C 1.0093(6) 1.0554(5) 0.3453(2) 0.0397(18) Uani 1 1 d . . . . .
H13A H 0.9744 1.1074 0.3522 0.060 Uiso 1 1 calc R U . . .
H13B H 1.0132 1.0496 0.3197 0.060 Uiso 1 1 calc R U . . .
H13C H 1.0765 1.0611 0.3569 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0079(6) 0.8988(5) 0.3487(2) 0.0440(19) Uani 1 1 d . . . . .
H14A H 1.0711 0.9042 0.3631 0.066 Uiso 1 1 calc R U . . .
H14B H 1.0208 0.8928 0.3237 0.066 Uiso 1 1 calc R U . . .
H14C H 0.9681 0.8470 0.3543 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8521(6) 0.9657(6) 0.3357(2) 0.0456(19) Uani 1 1 d . . . . .
H15A H 0.8151 0.9133 0.3420 0.068 Uiso 1 1 calc R U . . .
H15B H 0.8609 0.9599 0.3103 0.068 Uiso 1 1 calc R U . . .
H15C H 0.8153 1.0173 0.3415 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9339(7) 0.9885(5) 0.3935(2) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.8937 0.9376 0.3997 0.067 Uiso 1 1 calc R U . . .
H16B H 0.8976 1.0413 0.3976 0.067 Uiso 1 1 calc R U . . .
H16C H 0.9967 0.9949 0.4081 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7369(6) 0.4302(6) 0.34997(18) 0.0398(18) Uani 1 1 d . . . . .
H17A H 0.6804 0.4457 0.3349 0.060 Uiso 1 1 calc R U . . .
H17B H 0.7349 0.3665 0.3505 0.060 Uiso 1 1 calc R U . . .
H17C H 0.7990 0.4507 0.3406 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6339(4) 0.4452(5) 0.40020(17) 0.0264(14) Uani 1 1 d . . . . .
H18A H 0.6329 0.4693 0.4248 0.040 Uiso 1 1 calc R U . . .
H18B H 0.6256 0.3812 0.3988 0.040 Uiso 1 1 calc R U . . .
H18C H 0.5797 0.4675 0.3860 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8152(5) 0.4455(5) 0.4093(2) 0.0369(18) Uani 1 1 d . . . . .
H19A H 0.8782 0.4661 0.4005 0.055 Uiso 1 1 calc R U . . .
H19B H 0.8118 0.3815 0.4088 0.055 Uiso 1 1 calc R U . . .
H19C H 0.8108 0.4712 0.4335 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7378(6) 0.5682(5) 0.3857(2) 0.0415(18) Uani 1 1 d . . . . .
H20A H 0.6808 0.5856 0.3714 0.062 Uiso 1 1 calc R U . . .
H20B H 0.7994 0.5868 0.3755 0.062 Uiso 1 1 calc R U . . .
H20C H 0.7376 0.5961 0.4098 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7457(5) 0.6336(5) 0.29640(19) 0.0362(16) Uani 1 1 d . . . . .
H21A H 0.8071 0.6268 0.3107 0.054 Uiso 1 1 calc R U . . .
H21B H 0.7076 0.5769 0.2919 0.054 Uiso 1 1 calc R U . . .
H21C H 0.7060 0.6756 0.3090 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8359(7) 0.6039(6) 0.2442(2) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.8515 0.6242 0.2215 0.073 Uiso 1 1 calc R U . . .
H22B H 0.8015 0.5456 0.2404 0.073 Uiso 1 1 calc R U . . .
H22C H 0.8976 0.6013 0.2590 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8249(6) 0.7523(5) 0.2688(3) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.8878 0.7468 0.2824 0.085 Uiso 1 1 calc R U . . .
H23B H 0.7848 0.7926 0.2821 0.085 Uiso 1 1 calc R U . . .
H23C H 0.8383 0.7749 0.2463 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6753(7) 0.6728(7) 0.2412(3) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.6342 0.7130 0.2542 0.099 Uiso 1 1 calc R U . . .
H24B H 0.6399 0.6149 0.2370 0.099 Uiso 1 1 calc R U . . .
H24C H 0.6889 0.6951 0.2186 0.099 Uiso 1 1 calc R U . . .
C25 C 0.6224(11) 0.6522(10) 0.0941(9) 0.223(16) Uani 1 1 d . . . . .
C26 C 0.796(3) 0.598(2) 0.0988(9) 0.248(15) Uiso 1 1 d . . . . .
C27 C 0.711(2) 0.6337(19) 0.0504(8) 0.213(12) Uiso 1 1 d . . . . .
C28 C 0.7659(12) 0.7469(9) 0.1011(4) 0.110(5) Uani 1 1 d . . . . .
C29 C 0.5084(6) 0.3495(6) 0.1828(3) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.4662 0.2988 0.1719 0.085 Uiso 1 1 calc R U . . .
H29B H 0.5042 0.3538 0.2084 0.085 Uiso 1 1 calc R U . . .
H29C H 0.5774 0.3424 0.1773 0.085 Uiso 1 1 calc R U . . .
C30 C 0.3685(5) 0.4382(5) 0.17696(19) 0.0376(17) Uani 1 1 d . . . . .
H30A H 0.3281 0.3869 0.1658 0.056 Uiso 1 1 calc R U . . .
H30B H 0.3440 0.4912 0.1680 0.056 Uiso 1 1 calc R U . . .
H30C H 0.3641 0.4412 0.2025 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4836(6) 0.4287(9) 0.1302(2) 0.075(4) Uani 1 1 d . . . . .
H31A H 0.5536 0.4255 0.1254 0.113 Uiso 1 1 calc R U . . .
H31B H 0.4585 0.4818 0.1215 0.113 Uiso 1 1 calc R U . . .
H31C H 0.4449 0.3772 0.1183 0.113 Uiso 1 1 calc R U . . .
C32 C 0.5371(5) 0.5067(5) 0.1863(2) 0.0372(17) Uani 1 1 d . . . . .
H32A H 0.5307 0.5095 0.2118 0.056 Uiso 1 1 calc R U . . .
H32B H 0.5157 0.5608 0.1773 0.056 Uiso 1 1 calc R U . . .
H32C H 0.6066 0.4998 0.1815 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5517(8) 0.2185(6) 0.2836(3) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.5111 0.2647 0.2928 0.099 Uiso 1 1 calc R U . . .
H33B H 0.5651 0.2272 0.2592 0.099 Uiso 1 1 calc R U . . .
H33C H 0.6147 0.2208 0.2980 0.099 Uiso 1 1 calc R U . . .
C34 C 0.5698(11) 0.0654(7) 0.2798(5) 0.123(7) Uani 1 1 d . . . . .
H34A H 0.6271 0.0897 0.2685 0.185 Uiso 1 1 calc R U . . .
H34B H 0.5382 0.0150 0.2647 0.185 Uiso 1 1 calc R U . . .
H34C H 0.5920 0.0467 0.3027 0.185 Uiso 1 1 calc R U . . .
C35 C 0.4598(13) 0.1242(8) 0.3191(3) 0.118(6) Uani 1 1 d . . . . .
H35A H 0.4184 0.1727 0.3249 0.176 Uiso 1 1 calc R U . . .
H35B H 0.5154 0.1255 0.3370 0.176 Uiso 1 1 calc R U . . .
H35C H 0.4199 0.0686 0.3186 0.176 Uiso 1 1 calc R U . . .
C36 C 0.4140(17) 0.1231(13) 0.2594(6) 0.199(13) Uani 1 1 d . . . . .
H36A H 0.3585 0.1523 0.2693 0.298 Uiso 1 1 calc R U . . .
H36B H 0.3945 0.0608 0.2535 0.298 Uiso 1 1 calc R U . . .
H36C H 0.4317 0.1496 0.2380 0.298 Uiso 1 1 calc R U . . .
C37 C 1.0269(6) 0.1604(5) 0.1811(2) 0.0407(18) Uani 1 1 d . . . . .
H37A H 1.0884 0.1635 0.1964 0.061 Uiso 1 1 calc R U . . .
H37B H 1.0382 0.1319 0.1579 0.061 Uiso 1 1 calc R U . . .
H37C H 0.9746 0.1265 0.1916 0.061 Uiso 1 1 calc R U . . .
C38 C 1.0800(7) 0.3023(6) 0.1634(2) 0.051(2) Uani 1 1 d . . . . .
H38A H 1.0599 0.3612 0.1598 0.077 Uiso 1 1 calc R U . . .
H38B H 1.0970 0.2733 0.1409 0.077 Uiso 1 1 calc R U . . .
H38C H 1.1380 0.3063 0.1804 0.077 Uiso 1 1 calc R U . . .
C39 C 0.9072(7) 0.2463(7) 0.1525(2) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.8535 0.2103 0.1612 0.097 Uiso 1 1 calc R U . . .
H39B H 0.9230 0.2205 0.1293 0.097 Uiso 1 1 calc R U . . .
H39C H 0.8861 0.3056 0.1504 0.097 Uiso 1 1 calc R U . . .
C40 C 0.9746(6) 0.2957(5) 0.21186(18) 0.0386(18) Uani 1 1 d . . . . .
H40A H 0.9516 0.3536 0.2082 0.058 Uiso 1 1 calc R U . . .
H40B H 1.0352 0.3022 0.2277 0.058 Uiso 1 1 calc R U . . .
H40C H 0.9230 0.2612 0.2224 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6131(17) 0.1695(18) 0.0875(9) 0.31(2) Uani 1 1 d . . . . .
C42 C 0.5319(18) 0.096(3) 0.0353(5) 0.30(2) Uani 1 1 d . . . . .
C43 C 0.574(2) 0.0361(15) 0.0826(9) 0.27(2) Uani 1 1 d . . . . .
H43A H 0.6387 0.0496 0.0956 0.408 Uiso 1 1 calc R U . . .
H43B H 0.5812 -0.0045 0.0618 0.408 Uiso 1 1 calc R U . . .
H43C H 0.5276 0.0092 0.0979 0.408 Uiso 1 1 calc R U . . .
C44 C 0.4434(8) 0.1228(10) 0.0859(3) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.4429 0.1840 0.0955 0.131 Uiso 1 1 calc R U . . .
H44B H 0.4306 0.0842 0.1044 0.131 Uiso 1 1 calc R U . . .
H44C H 0.3917 0.1106 0.0666 0.131 Uiso 1 1 calc R U . . .
C45 C 0.8718(18) 0.0513(14) 0.8213(4) 0.194(13) Uani 1 1 d . . . . .
H45A H 0.9014 0.0857 0.8037 0.291 Uiso 1 1 calc R U . . .
H45B H 0.8531 -0.0083 0.8107 0.291 Uiso 1 1 calc R U . . .
H45C H 0.9201 0.0492 0.8414 0.291 Uiso 1 1 calc R U . . .
C46 C 0.7106(17) 0.0235(12) 0.8377(5) 0.206(14) Uani 1 1 d . . . . .
H46A H 0.7430 -0.0315 0.8390 0.309 Uiso 1 1 calc R U . . .
H46B H 0.6610 0.0174 0.8176 0.309 Uiso 1 1 calc R U . . .
H46C H 0.6780 0.0372 0.8595 0.309 Uiso 1 1 calc R U . . .
C47 C 0.7499(7) 0.1473(6) 0.8060(2) 0.048(2) Uani 1 1 d . . . . .
H47A H 0.6856 0.1692 0.8114 0.073 Uiso 1 1 calc R U . . .
H47B H 0.7431 0.1128 0.7831 0.073 Uiso 1 1 calc R U . . .
H47C H 0.7988 0.1968 0.8054 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8169(13) 0.1400(7) 0.8660(3) 0.101(5) Uani 1 1 d . . . . .
H48A H 0.7605 0.1649 0.8772 0.152 Uiso 1 1 calc R U . . .
H48B H 0.8654 0.1874 0.8618 0.152 Uiso 1 1 calc R U . . .
H48C H 0.8483 0.1008 0.8816 0.152 Uiso 1 1 calc R U . . .
C49 C 0.7242(12) 0.3388(10) 0.9347(3) 0.106(5) Uani 1 1 d . . . . .
H49A H 0.6709 0.2922 0.9304 0.159 Uiso 1 1 calc R U . . .
H49B H 0.7884 0.3128 0.9369 0.159 Uiso 1 1 calc R U . . .
H49C H 0.7232 0.3755 0.9150 0.159 Uiso 1 1 calc R U . . .
C50 C 0.7561(10) 0.3596(11) 0.9981(3) 0.104(5) Uani 1 1 d . . . . .
H50A H 0.7573 0.4044 1.0180 0.156 Uiso 1 1 calc R U . . .
H50B H 0.8242 0.3459 0.9937 0.156 Uiso 1 1 calc R U . . .
H50C H 0.7183 0.3067 1.0035 0.156 Uiso 1 1 calc R U . . .
C51 C 0.6117(14) 0.414(3) 0.9670(4) 0.260(19) Uani 1 1 d . . . . .
C52 C 0.763(3) 0.4771(13) 0.9639(7) 0.245(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 1.772(4) . ?
Nb1 O4 1.890(4) . ?
Nb1 O5 1.909(4) . ?
Nb1 O3 2.073(4) . ?
Nb1 O2 2.123(4) . ?
Nb1 O6 2.531(4) . ?
Nb1 Sb2 3.3001(6) . ?
Nb2 O7 1.781(4) . ?
Nb2 O9 1.875(4) . ?
Nb2 O8 1.901(4) . ?
Nb2 O10 2.089(4) . ?
Nb2 O2 2.124(4) . ?
Nb2 O11 2.514(4) . ?
Nb2 Sb2 3.2794(6) . ?
Nb3 O12 1.754(4) . ?
Nb3 O5 1.944(4) . ?
Nb3 O8 1.944(4) . ?
Nb3 O13 2.015(4) . ?
Nb3 O14 2.033(4) . ?
Nb3 O15 2.551(4) . ?
Nb4 O16 1.755(4) . ?
Nb4 O17 1.965(4) . ?
Nb4 O18 1.969(4) . ?
Nb4 O4 1.995(4) . ?
Nb4 O19 1.996(4) . ?
Nb4 O6 2.526(4) . ?
Nb5 O20 1.779(4) . ?
Nb5 O19 1.894(4) . ?
Nb5 O22 1.897(4) . ?
Nb5 O3 2.085(4) . ?
Nb5 O21 2.119(4) . ?
Nb5 O6 2.502(4) . ?
Nb5 Sb2 3.2982(6) . ?
Nb6 O23 1.779(4) . ?
Nb6 O25 1.890(4) . ?
Nb6 O24 1.891(4) . ?
Nb6 O21 2.107(4) . ?
Nb6 O10 2.108(4) . ?
Nb6 O11 2.515(4) . ?
Nb6 Sb2 3.2862(6) . ?
Nb7 O26 1.753(4) . ?
Nb7 O27 1.965(4) . ?
Nb7 O28 1.965(4) . ?
Nb7 O24 1.998(4) . ?
Nb7 O9 2.012(4) . ?
Nb7 O11 2.575(4) . ?
Nb8 O29 1.768(4) . ?
Nb8 O27 1.890(4) . ?
Nb8 O13 1.905(4) . ?
Nb8 O30 2.090(4) . ?
Nb8 O31 2.110(4) . ?
Nb8 O15 2.508(4) . ?
Nb8 Sb1 3.2757(6) . ?
Nb9 O32 1.769(4) . ?
Nb9 O18 1.886(4) . ?
Nb9 O14 1.919(4) . ?
Nb9 O30 2.082(4) . ?
Nb9 O33 2.115(4) . ?
Nb9 O15 2.515(4) . ?
Nb9 Sb1 3.2898(6) . ?
Nb10 O34 1.772(4) . ?
Nb10 O17 1.889(4) . ?
Nb10 O35 1.904(4) . ?
Nb10 O36 2.084(4) . ?
Nb10 O33 2.126(4) . ?
Nb10 O37 2.516(3) . ?
Nb10 Sb1 3.2883(6) . ?
Nb11 O38 1.753(4) . ?
Nb11 O25 1.967(4) . ?
Nb11 O22 1.969(4) . ?
Nb11 O39 1.988(4) . ?
Nb11 O35 2.017(4) . ?
Nb12 O40 1.775(4) . ?
Nb12 O39 1.893(4) . ?
Nb12 O28 1.906(4) . ?
Nb12 O36 2.102(4) . ?
Nb12 O31 2.134(4) . ?
Nb12 O37 2.510(4) . ?
Nb12 Sb1 3.2942(6) . ?
Nb13 O41 1.748(4) . ?
Nb13 O44 1.869(6) . ?
Nb13 O45 1.884(5) . ?
Nb13 O43 2.093(5) . ?
Nb13 O42 2.100(5) . ?
Nb13 O46 2.519(8) 2_777 ?
Nb13 Sb3 3.2820(7) . ?
Nb14 O47 1.745(4) . ?
Nb14 O56 1.868(6) 2_777 ?
Nb14 O48 1.885(6) . ?
Nb14 O49 2.091(6) . ?
Nb14 O42 2.098(5) . ?
Nb14 O50 2.531(7) . ?
Nb14 O62 2.558(7) 2_777 ?
Nb14 Sb3 3.2798(7) . ?
Nb15 O51 1.755(5) . ?
Nb15 O52 1.880(6) . ?
Nb15 O58 1.892(6) 2_777 ?
Nb15 O43 2.080(5) . ?
Nb15 O53 2.087(5) . ?
Nb15 O46 2.537(8) 2_777 ?
Nb15 O54 2.576(7) . ?
Nb15 Sb3 3.2807(7) . ?
Nb16 O55 1.727(5) . ?
Nb16 O61 1.948(6) 2_777 ?
Nb16 O44 1.956(6) . ?
Nb16 O56 1.963(6) . ?
Nb16 O52 1.970(6) . ?
Nb17 O57 1.738(5) . ?
Nb17 O48 1.952(5) . ?
Nb17 O59 1.963(5) . ?
Nb17 O45 1.967(5) . ?
Nb17 O58 1.975(5) . ?
Nb18 O60 1.755(4) . ?
Nb18 O61 1.874(6) . ?
Nb18 O59 1.875(6) 2_777 ?
Nb18 O53 2.075(5) . ?
Nb18 O49 2.084(6) . ?
Nb18 O50 2.530(8) . ?
Nb18 O54 2.551(7) . ?
Nb18 Sb3 3.2774(7) . ?
Sb1 O31 2.001(4) . ?
Sb1 O33 2.007(4) . ?
Sb1 O36 2.129(4) . ?
Sb1 O30 2.135(4) . ?
Sb2 O2 2.002(4) . ?
Sb2 O21 2.009(4) . ?
Sb2 O10 2.125(4) . ?
Sb2 O3 2.175(4) . ?
Sb3 O43 2.044(5) . ?
Sb3 O42 2.044(5) . ?
Sb3 O49 2.047(5) . ?
Sb3 O53 2.059(5) . ?
P1 O37 1.550(4) . ?
P1 O11 1.551(4) . ?
P1 O6 1.554(4) . ?
P1 O15 1.557(4) . ?
P2 O62 1.522(7) 2_777 ?
P2 O62 1.522(7) . ?
P2 O54 1.541(7) 2_777 ?
P2 O54 1.541(7) . ?
P2 O50 1.555(8) 2_777 ?
P2 O50 1.555(8) . ?
P2 O46 1.589(8) 2_777 ?
P2 O46 1.589(8) . ?
O46 Nb13 2.519(8) 2_777 ?
O46 Nb15 2.537(8) 2_777 ?
O50 O62 1.765(11) 2_777 ?
O50 O54 1.792(10) . ?
O54 O62 1.702(10) . ?
O56 Nb14 1.868(6) 2_777 ?
O58 Nb15 1.892(6) 2_777 ?
O59 Nb18 1.875(6) 2_777 ?
O61 Nb16 1.948(6) 2_777 ?
O62 O50 1.765(11) 2_777 ?
O62 Nb14 2.558(7) 2_777 ?
O91 O110 1.32(3) . ?
O106 O109 1.70(2) . ?
N1 C4 1.485(8) . ?
N1 C1 1.495(8) . ?
N1 C3 1.499(9) . ?
N1 C2 1.501(8) . ?
N2 C6 1.490(7) . ?
N2 C8 1.493(8) . ?
N2 C5 1.494(7) . ?
N2 C7 1.502(7) . ?
N3 C12 1.461(10) . ?
N3 C9 1.465(10) . ?
N3 C11 1.481(10) . ?
N3 C10 1.501(8) . ?
N4 C14 1.450(9) . ?
N4 C16 1.469(9) . ?
N4 C13 1.493(8) . ?
N4 C15 1.534(10) . ?
N5 C20 1.476(8) . ?
N5 C19 1.487(8) . ?
N5 C17 1.490(8) . ?
N5 C18 1.499(7) . ?
N6 C23 1.467(9) . ?
N6 C21 1.489(9) . ?
N6 C24 1.489(9) . ?
N6 C22 1.496(9) . ?
N7 C25 1.340(17) . ?
N7 C26 1.41(3) . ?
N7 C28 1.493(14) . ?
N7 C27 1.60(3) . ?
N8 C31 1.478(9) . ?
N8 C32 1.485(9) . ?
N8 C30 1.492(8) . ?
N8 C29 1.494(11) . ?
N9 C36 1.435(15) . ?
N9 C35 1.454(12) . ?
N9 C34 1.469(11) . ?
N9 C33 1.475(11) . ?
N10 C39 1.474(9) . ?
N10 C37 1.484(9) . ?
N10 C40 1.495(8) . ?
N10 C38 1.503(10) . ?
N11 C43 1.294(19) . ?
N11 C41 1.387(18) . ?
N11 C42 1.42(2) . ?
N11 C44 1.453(11) . ?
N12 C46 1.422(16) . ?
N12 C48 1.428(11) . ?
N12 C47 1.464(9) . ?
N12 C45 1.47(2) . ?
N13 C51 1.390(16) . ?
N13 C50 1.445(12) . ?
N13 C49 1.454(15) . ?
N13 C52 1.47(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
_geom_angle_publ_flag
O1 Nb1 O4 102.84(17) . . ?
O1 Nb1 O5 103.53(17) . . ?
O4 Nb1 O5 96.26(17) . . ?
O1 Nb1 O3 98.72(17) . . ?
O4 Nb1 O3 92.51(16) . . ?
O5 Nb1 O3 153.55(15) . . ?
O1 Nb1 O2 100.01(17) . . ?
O4 Nb1 O2 155.46(15) . . ?
O5 Nb1 O2 86.92(15) . . ?
O3 Nb1 O2 75.20(14) . . ?
O1 Nb1 O6 170.01(15) . . ?
O4 Nb1 O6 75.46(14) . . ?
O5 Nb1 O6 86.46(14) . . ?
O3 Nb1 O6 71.67(13) . . ?
O2 Nb1 O6 80.48(13) . . ?
O1 Nb1 Sb2 96.79(13) . . ?
O4 Nb1 Sb2 131.27(12) . . ?
O5 Nb1 Sb2 121.85(11) . . ?
O3 Nb1 Sb2 40.15(10) . . ?
O2 Nb1 Sb2 35.64(10) . . ?
O6 Nb1 Sb2 77.73(8) . . ?
O7 Nb2 O9 102.99(17) . . ?
O7 Nb2 O8 102.46(17) . . ?
O9 Nb2 O8 97.34(17) . . ?
O7 Nb2 O10 98.99(16) . . ?
O9 Nb2 O10 92.53(16) . . ?
O8 Nb2 O10 153.65(15) . . ?
O7 Nb2 O2 98.71(17) . . ?
O9 Nb2 O2 156.40(15) . . ?
O8 Nb2 O2 86.83(15) . . ?
O10 Nb2 O2 74.88(15) . . ?
O7 Nb2 O11 170.93(15) . . ?
O9 Nb2 O11 76.47(14) . . ?
O8 Nb2 O11 86.56(14) . . ?
O10 Nb2 O11 72.06(13) . . ?
O2 Nb2 O11 80.63(13) . . ?
O7 Nb2 Sb2 96.34(13) . . ?
O9 Nb2 Sb2 130.67(12) . . ?
O8 Nb2 Sb2 122.20(12) . . ?
O10 Nb2 Sb2 39.31(11) . . ?
O2 Nb2 Sb2 36.10(10) . . ?
O11 Nb2 Sb2 77.74(9) . . ?
O12 Nb3 O5 103.26(18) . . ?
O12 Nb3 O8 102.26(18) . . ?
O5 Nb3 O8 88.20(16) . . ?
O12 Nb3 O13 99.34(18) . . ?
O5 Nb3 O13 157.22(16) . . ?
O8 Nb3 O13 89.84(16) . . ?
O12 Nb3 O14 100.08(17) . . ?
O5 Nb3 O14 90.10(16) . . ?
O8 Nb3 O14 157.39(15) . . ?
O13 Nb3 O14 83.09(15) . . ?
O12 Nb3 O15 170.60(16) . . ?
O5 Nb3 O15 84.20(14) . . ?
O8 Nb3 O15 83.49(14) . . ?
O13 Nb3 O15 73.03(13) . . ?
O14 Nb3 O15 73.91(13) . . ?
O16 Nb4 O17 101.04(17) . . ?
O16 Nb4 O18 101.50(17) . . ?
O17 Nb4 O18 86.99(16) . . ?
O16 Nb4 O4 101.38(17) . . ?
O17 Nb4 O4 157.52(15) . . ?
O18 Nb4 O4 90.19(16) . . ?
O16 Nb4 O19 100.32(17) . . ?
O17 Nb4 O19 89.98(16) . . ?
O18 Nb4 O19 158.14(15) . . ?
O4 Nb4 O19 84.39(15) . . ?
O16 Nb4 O6 172.65(16) . . ?
O17 Nb4 O6 83.55(13) . . ?
O18 Nb4 O6 84.37(13) . . ?
O4 Nb4 O6 73.97(14) . . ?
O19 Nb4 O6 73.78(13) . . ?
O20 Nb5 O19 102.64(17) . . ?
O20 Nb5 O22 103.88(17) . . ?
O19 Nb5 O22 96.44(16) . . ?
O20 Nb5 O3 97.42(16) . . ?
O19 Nb5 O3 92.06(15) . . ?
O22 Nb5 O3 154.66(15) . . ?
O20 Nb5 O21 98.95(16) . . ?
O19 Nb5 O21 156.34(15) . . ?
O22 Nb5 O21 87.61(15) . . ?
O3 Nb5 O21 75.54(14) . . ?
O20 Nb5 O6 169.29(15) . . ?
O19 Nb5 O6 75.97(14) . . ?
O22 Nb5 O6 86.82(14) . . ?
O3 Nb5 O6 72.13(13) . . ?
O21 Nb5 O6 81.01(13) . . ?
O20 Nb5 Sb2 95.49(12) . . ?
O19 Nb5 Sb2 131.09(11) . . ?
O22 Nb5 Sb2 122.75(11) . . ?
O3 Nb5 Sb2 40.26(10) . . ?
O21 Nb5 Sb2 35.83(10) . . ?
O6 Nb5 Sb2 78.15(8) . . ?
O23 Nb6 O25 102.45(17) . . ?
O23 Nb6 O24 102.27(18) . . ?
O25 Nb6 O24 97.85(17) . . ?
O23 Nb6 O21 99.63(17) . . ?
O25 Nb6 O21 86.92(15) . . ?
O24 Nb6 O21 155.96(15) . . ?
O23 Nb6 O10 98.36(17) . . ?
O25 Nb6 O10 154.24(15) . . ?
O24 Nb6 O10 92.33(16) . . ?
O21 Nb6 O10 74.70(14) . . ?
O23 Nb6 O11 169.83(15) . . ?
O25 Nb6 O11 87.71(14) . . ?
O24 Nb6 O11 76.32(14) . . ?
O21 Nb6 O11 80.37(13) . . ?
O10 Nb6 O11 71.75(13) . . ?
O23 Nb6 Sb2 96.36(14) . . ?
O25 Nb6 Sb2 122.35(11) . . ?
O24 Nb6 Sb2 130.45(12) . . ?
O21 Nb6 Sb2 36.00(10) . . ?
O10 Nb6 Sb2 39.27(10) . . ?
O11 Nb6 Sb2 77.59(9) . . ?
O26 Nb7 O27 102.08(18) . . ?
O26 Nb7 O28 102.93(18) . . ?
O27 Nb7 O28 87.63(16) . . ?
O26 Nb7 O24 102.42(17) . . ?
O27 Nb7 O24 155.38(15) . . ?
O28 Nb7 O24 89.22(16) . . ?
O26 Nb7 O9 99.70(17) . . ?
O27 Nb7 O9 88.75(16) . . ?
O28 Nb7 O9 157.34(15) . . ?
O24 Nb7 O9 84.83(16) . . ?
O26 Nb7 O11 171.54(16) . . ?
O27 Nb7 O11 82.16(14) . . ?
O28 Nb7 O11 84.45(14) . . ?
O24 Nb7 O11 73.23(13) . . ?
O9 Nb7 O11 72.90(13) . . ?
O29 Nb8 O27 103.33(17) . . ?
O29 Nb8 O13 101.66(17) . . ?
O27 Nb8 O13 97.56(16) . . ?
O29 Nb8 O30 98.98(16) . . ?
O27 Nb8 O30 153.53(15) . . ?
O13 Nb8 O30 91.66(16) . . ?
O29 Nb8 O31 99.84(16) . . ?
O27 Nb8 O31 87.07(15) . . ?
O13 Nb8 O31 156.28(15) . . ?
O30 Nb8 O31 75.14(14) . . ?
O29 Nb8 O15 170.03(15) . . ?
O27 Nb8 O15 86.60(14) . . ?
O13 Nb8 O15 75.74(14) . . ?
O30 Nb8 O15 71.66(13) . . ?
O31 Nb8 O15 81.36(13) . . ?
O29 Nb8 Sb1 96.97(13) . . ?
O27 Nb8 Sb1 122.32(11) . . ?
O13 Nb8 Sb1 130.23(12) . . ?
O30 Nb8 Sb1 39.65(11) . . ?
O31 Nb8 Sb1 36.04(10) . . ?
O15 Nb8 Sb1 78.11(8) . . ?
O32 Nb9 O18 103.17(17) . . ?
O32 Nb9 O14 101.20(17) . . ?
O18 Nb9 O14 96.26(16) . . ?
O32 Nb9 O30 99.26(17) . . ?
O18 Nb9 O30 153.51(15) . . ?
O14 Nb9 O30 93.00(16) . . ?
O32 Nb9 O33 99.31(17) . . ?
O18 Nb9 O33 87.72(15) . . ?
O14 Nb9 O33 157.59(15) . . ?
O30 Nb9 O33 74.81(15) . . ?
O32 Nb9 O15 170.31(16) . . ?
O18 Nb9 O15 86.47(14) . . ?
O14 Nb9 O15 76.55(14) . . ?
O30 Nb9 O15 71.62(13) . . ?
O33 Nb9 O15 81.73(13) . . ?
O32 Nb9 Sb1 97.39(13) . . ?
O18 Nb9 Sb1 122.68(11) . . ?
O14 Nb9 Sb1 131.19(12) . . ?
O30 Nb9 Sb1 39.30(11) . . ?
O33 Nb9 Sb1 35.94(10) . . ?
O15 Nb9 Sb1 77.74(8) . . ?
O34 Nb10 O17 102.82(17) . . ?
O34 Nb10 O35 102.88(17) . . ?
O17 Nb10 O35 97.23(16) . . ?
O34 Nb10 O36 99.72(17) . . ?
O17 Nb10 O36 152.80(15) . . ?
O35 Nb10 O36 92.35(15) . . ?
O34 Nb10 O33 97.94(17) . . ?
O17 Nb10 O33 87.08(15) . . ?
O35 Nb10 O33 157.16(15) . . ?
O36 Nb10 O33 74.84(14) . . ?
O34 Nb10 O37 171.21(16) . . ?
O17 Nb10 O37 85.89(14) . . ?
O35 Nb10 O37 76.91(14) . . ?
O36 Nb10 O37 71.56(13) . . ?
O33 Nb10 O37 81.07(13) . . ?
O34 Nb10 Sb1 96.83(13) . . ?
O17 Nb10 Sb1 122.07(12) . . ?
O35 Nb10 Sb1 130.43(11) . . ?
O36 Nb10 Sb1 39.20(10) . . ?
O33 Nb10 Sb1 36.06(10) . . ?
O37 Nb10 Sb1 77.18(8) . . ?
O38 Nb11 O25 103.54(17) . . ?
O38 Nb11 O22 100.96(17) . . ?
O25 Nb11 O22 86.71(16) . . ?
O38 Nb11 O39 103.19(17) . . ?
O25 Nb11 O39 89.41(16) . . ?
O22 Nb11 O39 155.78(15) . . ?
O38 Nb11 O35 99.59(17) . . ?
O25 Nb11 O35 156.86(15) . . ?
O22 Nb11 O35 89.59(15) . . ?
O39 Nb11 O35 84.66(15) . . ?
O40 Nb12 O39 102.86(17) . . ?
O40 Nb12 O28 103.06(17) . . ?
O39 Nb12 O28 97.48(16) . . ?
O40 Nb12 O36 96.98(16) . . ?
O39 Nb12 O36 93.31(15) . . ?
O28 Nb12 O36 154.43(15) . . ?
O40 Nb12 O31 98.76(16) . . ?
O39 Nb12 O31 156.32(15) . . ?
O28 Nb12 O31 86.84(15) . . ?
O36 Nb12 O31 74.44(14) . . ?
O40 Nb12 O37 168.27(15) . . ?
O39 Nb12 O37 76.73(14) . . ?
O28 Nb12 O37 88.57(14) . . ?
O36 Nb12 O37 71.42(13) . . ?
O31 Nb12 O37 80.13(13) . . ?
O40 Nb12 Sb1 95.06(13) . . ?
O39 Nb12 Sb1 131.27(12) . . ?
O28 Nb12 Sb1 122.14(11) . . ?
O36 Nb12 Sb1 39.18(10) . . ?
O31 Nb12 Sb1 35.81(10) . . ?
O37 Nb12 Sb1 77.14(8) . . ?
O41 Nb13 O44 102.3(3) . . ?
O41 Nb13 O45 102.5(2) . . ?
O44 Nb13 O45 96.2(3) . . ?
O41 Nb13 O43 98.9(3) . . ?
O44 Nb13 O43 91.1(2) . . ?
O45 Nb13 O43 155.3(3) . . ?
O41 Nb13 O42 99.1(2) . . ?
O44 Nb13 O42 155.4(3) . . ?
O45 Nb13 O42 90.9(2) . . ?
O43 Nb13 O42 73.6(2) . . ?
O41 Nb13 O46 157.0(2) . 2_777 ?
O44 Nb13 O46 66.5(3) . 2_777 ?
O45 Nb13 O46 98.7(3) . 2_777 ?
O43 Nb13 O46 62.7(3) . 2_777 ?
O42 Nb13 O46 89.2(2) . 2_777 ?
O41 Nb13 Sb3 96.92(15) . . ?
O44 Nb13 Sb3 127.05(17) . . ?
O45 Nb13 Sb3 126.93(15) . . ?
O43 Nb13 Sb3 36.97(15) . . ?
O42 Nb13 Sb3 37.03(14) . . ?
O46 Nb13 Sb3 76.83(17) 2_777 . ?
O47 Nb14 O56 102.7(3) . 2_777 ?
O47 Nb14 O48 103.3(3) . . ?
O56 Nb14 O48 96.3(3) 2_777 . ?
O47 Nb14 O49 98.7(3) . . ?
O56 Nb14 O49 90.9(2) 2_777 . ?
O48 Nb14 O49 154.6(3) . . ?
O47 Nb14 O42 98.7(2) . . ?
O56 Nb14 O42 155.3(3) 2_777 . ?
O48 Nb14 O42 90.4(2) . . ?
O49 Nb14 O42 73.7(2) . . ?
O47 Nb14 O50 157.5(2) . . ?
O56 Nb14 O50 67.4(3) 2_777 . ?
O48 Nb14 O50 98.1(3) . . ?
O49 Nb14 O50 62.5(3) . . ?
O42 Nb14 O50 88.2(3) . . ?
O47 Nb14 O62 159.4(2) . 2_777 ?
O56 Nb14 O62 96.5(3) 2_777 2_777 ?
O48 Nb14 O62 66.7(3) . 2_777 ?
O49 Nb14 O62 88.4(3) . 2_777 ?
O42 Nb14 O62 64.5(2) . 2_777 ?
O50 Nb14 O62 40.6(2) . 2_777 ?
O47 Nb14 Sb3 96.66(16) . . ?
O56 Nb14 Sb3 127.00(17) 2_777 . ?
O48 Nb14 Sb3 126.39(16) . . ?
O49 Nb14 Sb3 37.10(14) . . ?
O42 Nb14 Sb3 37.07(14) . . ?
O50 Nb14 Sb3 76.00(19) . . ?
O62 Nb14 Sb3 77.35(18) 2_777 . ?
O51 Nb15 O52 102.3(3) . . ?
O51 Nb15 O58 103.4(3) . 2_777 ?
O52 Nb15 O58 96.6(3) . 2_777 ?
O51 Nb15 O43 98.2(3) . . ?
O52 Nb15 O43 90.7(2) . . ?
O58 Nb15 O43 155.1(3) 2_777 . ?
O51 Nb15 O53 99.0(3) . . ?
O52 Nb15 O53 155.3(3) . . ?
O58 Nb15 O53 90.5(2) 2_777 . ?
O43 Nb15 O53 73.8(2) . . ?
O51 Nb15 O46 156.4(2) . 2_777 ?
O52 Nb15 O46 66.7(3) . 2_777 ?
O58 Nb15 O46 98.7(3) 2_777 2_777 ?
O43 Nb15 O46 62.5(3) . 2_777 ?
O53 Nb15 O46 88.9(3) . 2_777 ?
O51 Nb15 O54 158.7(2) . . ?
O52 Nb15 O54 97.7(4) . . ?
O58 Nb15 O54 66.7(3) 2_777 . ?
O43 Nb15 O54 88.9(3) . . ?
O53 Nb15 O54 63.6(2) . . ?
O46 Nb15 O54 42.3(2) 2_777 . ?
O51 Nb15 Sb3 96.19(15) . . ?
O52 Nb15 Sb3 126.72(17) . . ?
O58 Nb15 Sb3 126.98(16) 2_777 . ?
O43 Nb15 Sb3 36.91(15) . . ?
O53 Nb15 Sb3 37.41(14) . . ?
O46 Nb15 Sb3 76.63(17) 2_777 . ?
O54 Nb15 Sb3 77.42(16) . . ?
O55 Nb16 O61 102.2(3) . 2_777 ?
O55 Nb16 O44 102.3(3) . . ?
O61 Nb16 O44 88.6(3) 2_777 . ?
O55 Nb16 O56 101.9(3) . . ?
O61 Nb16 O56 86.9(2) 2_777 . ?
O44 Nb16 O56 155.8(4) . . ?
O55 Nb16 O52 101.7(4) . . ?
O61 Nb16 O52 156.1(4) 2_777 . ?
O44 Nb16 O52 86.9(2) . . ?
O56 Nb16 O52 87.6(3) . . ?
O57 Nb17 O48 102.7(3) . . ?
O57 Nb17 O59 102.8(3) . . ?
O48 Nb17 O59 154.5(3) . . ?
O57 Nb17 O45 101.8(3) . . ?
O48 Nb17 O45 87.2(2) . . ?
O59 Nb17 O45 87.7(2) . . ?
O57 Nb17 O58 102.5(3) . . ?
O48 Nb17 O58 87.7(3) . . ?
O59 Nb17 O58 86.7(2) . . ?
O45 Nb17 O58 155.7(3) . . ?
O60 Nb18 O61 103.0(3) . . ?
O60 Nb18 O59 103.4(3) . 2_777 ?
O61 Nb18 O59 96.4(3) . 2_777 ?
O60 Nb18 O53 98.4(3) . . ?
O61 Nb18 O53 154.9(3) . . ?
O59 Nb18 O53 91.1(2) 2_777 . ?
O60 Nb18 O49 98.2(3) . . ?
O61 Nb18 O49 90.0(2) . . ?
O59 Nb18 O49 155.4(3) 2_777 . ?
O53 Nb18 O49 74.1(2) . . ?
O60 Nb18 O50 157.3(3) . . ?
O61 Nb18 O50 67.2(3) . . ?
O59 Nb18 O50 98.2(3) 2_777 . ?
O53 Nb18 O50 88.1(3) . . ?
O49 Nb18 O50 62.6(3) . . ?
O60 Nb18 O54 158.6(3) . . ?
O61 Nb18 O54 97.0(3) . . ?
O59 Nb18 O54 66.6(3) 2_777 . ?
O53 Nb18 O54 64.2(2) . . ?
O49 Nb18 O54 89.2(3) . . ?
O50 Nb18 O54 41.3(2) . . ?
O60 Nb18 Sb3 96.00(16) . . ?
O61 Nb18 Sb3 126.15(16) . . ?
O59 Nb18 Sb3 127.43(16) 2_777 . ?
O53 Nb18 Sb3 37.40(14) . . ?
O49 Nb18 Sb3 37.10(14) . . ?
O50 Nb18 Sb3 76.06(17) . . ?
O54 Nb18 Sb3 77.80(16) . . ?
O31 Sb1 O33 105.13(15) . . ?
O31 Sb1 O36 76.62(14) . . ?
O33 Sb1 O36 76.35(15) . . ?
O31 Sb1 O30 76.44(14) . . ?
O33 Sb1 O30 75.90(15) . . ?
O36 Sb1 O30 134.23(14) . . ?
O31 Sb1 Nb8 38.35(10) . . ?
O33 Sb1 Nb8 95.34(11) . . ?
O36 Sb1 Nb8 110.23(10) . . ?
O30 Sb1 Nb8 38.66(10) . . ?
O31 Sb1 Nb10 95.04(11) . . ?
O33 Sb1 Nb10 38.56(11) . . ?
O36 Sb1 Nb10 38.22(10) . . ?
O30 Sb1 Nb10 109.55(10) . . ?
Nb8 Sb1 Nb10 110.534(15) . . ?
O31 Sb1 Nb9 95.00(10) . . ?
O33 Sb1 Nb9 38.20(11) . . ?
O36 Sb1 Nb9 109.70(10) . . ?
O30 Sb1 Nb9 38.14(10) . . ?
Nb8 Sb1 Nb9 66.884(14) . . ?
Nb10 Sb1 Nb9 75.020(14) . . ?
O31 Sb1 Nb12 38.61(11) . . ?
O33 Sb1 Nb12 95.57(11) . . ?
O36 Sb1 Nb12 38.58(10) . . ?
O30 Sb1 Nb12 110.26(10) . . ?
Nb8 Sb1 Nb12 75.443(14) . . ?
Nb10 Sb1 Nb12 66.798(14) . . ?
Nb9 Sb1 Nb12 110.661(15) . . ?
O2 Sb2 O21 103.60(15) . . ?
O2 Sb2 O10 76.66(15) . . ?
O21 Sb2 O10 76.35(14) . . ?
O2 Sb2 O3 75.49(15) . . ?
O21 Sb2 O3 75.87(14) . . ?
O10 Sb2 O3 134.26(14) . . ?
O2 Sb2 Nb2 38.69(11) . . ?
O21 Sb2 Nb2 94.55(11) . . ?
O10 Sb2 Nb2 38.52(10) . . ?
O3 Sb2 Nb2 109.60(10) . . ?
O2 Sb2 Nb6 95.11(11) . . ?
O21 Sb2 Nb6 38.06(10) . . ?
O10 Sb2 Nb6 38.88(10) . . ?
O3 Sb2 Nb6 109.52(10) . . ?
Nb2 Sb2 Nb6 67.058(14) . . ?
O2 Sb2 Nb5 94.04(11) . . ?
O21 Sb2 Nb5 38.14(10) . . ?
O10 Sb2 Nb5 109.94(10) . . ?
O3 Sb2 Nb5 38.28(10) . . ?
Nb2 Sb2 Nb5 110.086(15) . . ?
Nb6 Sb2 Nb5 74.807(14) . . ?
O2 Sb2 Nb1 38.15(11) . . ?
O21 Sb2 Nb1 94.37(11) . . ?
O10 Sb2 Nb1 110.35(10) . . ?
O3 Sb2 Nb1 37.93(10) . . ?
Nb2 Sb2 Nb1 75.428(14) . . ?
Nb6 Sb2 Nb1 110.577(15) . . ?
Nb5 Sb2 Nb1 66.327(14) . . ?
O43 Sb3 O42 75.8(2) . . ?
O43 Sb3 O49 119.5(3) . . ?
O42 Sb3 O49 75.8(2) . . ?
O43 Sb3 O53 75.2(2) . . ?
O42 Sb3 O53 120.4(3) . . ?
O49 Sb3 O53 75.2(2) . . ?
O43 Sb3 Nb18 102.1(2) . . ?
O42 Sb3 Nb18 103.04(17) . . ?
O49 Sb3 Nb18 37.90(16) . . ?
O53 Sb3 Nb18 37.74(14) . . ?
O43 Sb3 Nb14 102.6(2) . . ?
O42 Sb3 Nb14 38.23(14) . . ?
O49 Sb3 Nb14 38.04(15) . . ?
O53 Sb3 Nb14 102.52(17) . . ?
Nb18 Sb3 Nb14 71.128(17) . . ?
O43 Sb3 Nb15 37.67(16) . . ?
O42 Sb3 Nb15 102.97(17) . . ?
O49 Sb3 Nb15 102.3(2) . . ?
O53 Sb3 Nb15 38.01(15) . . ?
Nb18 Sb3 Nb15 70.861(18) . . ?
Nb14 Sb3 Nb15 110.572(18) . . ?
O43 Sb3 Nb13 38.01(15) . . ?
O42 Sb3 Nb13 38.22(14) . . ?
O49 Sb3 Nb13 102.6(2) . . ?
O53 Sb3 Nb13 102.55(18) . . ?
Nb18 Sb3 Nb13 110.484(17) . . ?
Nb14 Sb3 Nb13 71.236(18) . . ?
Nb15 Sb3 Nb13 70.994(18) . . ?
O37 P1 O11 109.0(2) . . ?
O37 P1 O6 108.9(2) . . ?
O11 P1 O6 110.7(2) . . ?
O37 P1 O15 110.6(2) . . ?
O11 P1 O15 109.0(2) . . ?
O6 P1 O15 108.6(2) . . ?
O62 P2 O62 180.0 2_777 . ?
O62 P2 O54 67.5(4) 2_777 2_777 ?
O62 P2 O54 112.5(4) . 2_777 ?
O62 P2 O54 112.5(4) 2_777 . ?
O62 P2 O54 67.5(4) . . ?
O54 P2 O54 180.0 2_777 . ?
O62 P2 O50 110.0(4) 2_777 2_777 ?
O62 P2 O50 70.0(4) . 2_777 ?
O54 P2 O50 70.7(4) 2_777 2_777 ?
O54 P2 O50 109.3(4) . 2_777 ?
O62 P2 O50 70.0(4) 2_777 . ?
O62 P2 O50 110.0(4) . . ?
O54 P2 O50 109.3(4) 2_777 . ?
O54 P2 O50 70.7(4) . . ?
O50 P2 O50 180.0 2_777 . ?
O62 P2 O46 71.6(4) 2_777 2_777 ?
O62 P2 O46 108.4(4) . 2_777 ?
O54 P2 O46 107.7(4) 2_777 2_777 ?
O54 P2 O46 72.3(4) . 2_777 ?
O50 P2 O46 71.2(4) 2_777 2_777 ?
O50 P2 O46 108.8(4) . 2_777 ?
O62 P2 O46 108.4(4) 2_777 . ?
O62 P2 O46 71.6(4) . . ?
O54 P2 O46 72.3(4) 2_777 . ?
O54 P2 O46 107.7(4) . . ?
O50 P2 O46 108.8(4) 2_777 . ?
O50 P2 O46 71.2(4) . . ?
O46 P2 O46 180.0(5) 2_777 . ?
Sb2 O2 Nb1 106.21(17) . . ?
Sb2 O2 Nb2 105.21(17) . . ?
Nb1 O2 Nb2 142.73(19) . . ?
Nb1 O3 Nb5 120.45(18) . . ?
Nb1 O3 Sb2 101.92(16) . . ?
Nb5 O3 Sb2 101.46(16) . . ?
Nb1 O4 Nb4 124.73(19) . . ?
Nb1 O5 Nb3 152.3(2) . . ?
P1 O6 Nb5 126.6(2) . . ?
P1 O6 Nb4 126.9(2) . . ?
Nb5 O6 Nb4 86.16(11) . . ?
P1 O6 Nb1 126.7(2) . . ?
Nb5 O6 Nb1 91.64(12) . . ?
Nb4 O6 Nb1 85.77(11) . . ?
Nb2 O8 Nb3 152.9(2) . . ?
Nb2 O9 Nb7 125.18(19) . . ?
Nb2 O10 Nb6 119.56(18) . . ?
Nb2 O10 Sb2 102.17(16) . . ?
Nb6 O10 Sb2 101.84(16) . . ?
P1 O11 Nb2 126.8(2) . . ?
P1 O11 Nb6 126.7(2) . . ?
Nb2 O11 Nb6 92.29(12) . . ?
P1 O11 Nb7 127.0(2) . . ?
Nb2 O11 Nb7 85.39(11) . . ?
Nb6 O11 Nb7 85.35(11) . . ?
Nb8 O13 Nb3 124.42(19) . . ?
Nb9 O14 Nb3 122.92(19) . . ?
P1 O15 Nb8 125.9(2) . . ?
P1 O15 Nb9 126.6(2) . . ?
Nb8 O15 Nb9 92.16(12) . . ?
P1 O15 Nb3 126.6(2) . . ?
Nb8 O15 Nb3 86.57(11) . . ?
Nb9 O15 Nb3 86.53(11) . . ?
Nb10 O17 Nb4 153.4(2) . . ?
Nb9 O18 Nb4 152.2(2) . . ?
Nb5 O19 Nb4 124.00(19) . . ?
Sb2 O21 Nb6 105.94(16) . . ?
Sb2 O21 Nb5 106.03(17) . . ?
Nb6 O21 Nb5 142.31(19) . . ?
Nb5 O22 Nb11 152.7(2) . . ?
Nb6 O24 Nb7 125.03(19) . . ?
Nb6 O25 Nb11 153.1(2) . . ?
Nb8 O27 Nb7 153.5(2) . . ?
Nb12 O28 Nb7 151.1(2) . . ?
Nb9 O30 Nb8 120.33(18) . . ?
Nb9 O30 Sb1 102.56(16) . . ?
Nb8 O30 Sb1 101.69(16) . . ?
Sb1 O31 Nb8 105.61(16) . . ?
Sb1 O31 Nb12 105.58(16) . . ?
Nb8 O31 Nb12 142.56(19) . . ?
Sb1 O33 Nb9 105.86(17) . . ?
Sb1 O33 Nb10 105.38(16) . . ?
Nb9 O33 Nb10 141.65(19) . . ?
Nb10 O35 Nb11 124.26(19) . . ?
Nb10 O36 Nb12 119.87(18) . . ?
Nb10 O36 Sb1 102.58(16) . . ?
Nb12 O36 Sb1 102.24(16) . . ?
P1 O37 Nb12 127.1(2) . . ?
P1 O37 Nb10 127.1(2) . . ?
Nb12 O37 Nb10 92.28(12) . . ?
Nb12 O39 Nb11 125.09(19) . . ?
Sb3 O42 Nb14 104.7(2) . . ?
Sb3 O42 Nb13 104.8(2) . . ?
Nb14 O42 Nb13 131.1(3) . . ?
Sb3 O43 Nb15 105.4(3) . . ?
Sb3 O43 Nb13 105.0(2) . . ?
Nb15 O43 Nb13 131.9(3) . . ?
Nb13 O44 Nb16 140.1(5) . . ?
Nb13 O45 Nb17 139.4(3) . . ?
P2 O46 Nb13 123.7(4) . 2_777 ?
P2 O46 Nb15 122.6(4) . 2_777 ?
Nb13 O46 Nb15 97.8(3) 2_777 2_777 ?
Nb14 O48 Nb17 140.8(4) . . ?
Sb3 O49 Nb18 105.0(2) . . ?
Sb3 O49 Nb14 104.9(2) . . ?
Nb18 O49 Nb14 132.0(3) . . ?
P2 O50 O62 54.1(3) . 2_777 ?
P2 O50 O54 54.3(3) . . ?
O62 O50 O54 91.5(5) 2_777 . ?
P2 O50 Nb18 124.2(4) . . ?
O62 O50 Nb18 137.7(5) 2_777 . ?
O54 O50 Nb18 70.0(3) . . ?
P2 O50 Nb14 124.6(4) . . ?
O62 O50 Nb14 70.5(3) 2_777 . ?
O54 O50 Nb14 138.1(5) . . ?
Nb18 O50 Nb14 97.8(3) . . ?
Nb15 O52 Nb16 139.4(5) . . ?
Sb3 O53 Nb18 104.9(2) . . ?
Sb3 O53 Nb15 104.6(2) . . ?
Nb18 O53 Nb15 131.9(3) . . ?
P2 O54 O62 55.7(4) . . ?
P2 O54 O50 55.0(3) . . ?
O62 O54 O50 92.3(5) . . ?
P2 O54 Nb18 123.6(4) . . ?
O62 O54 Nb18 130.0(4) . . ?
O50 O54 Nb18 68.7(3) . . ?
P2 O54 Nb15 122.7(4) . . ?
O62 O54 Nb15 127.9(4) . . ?
O50 O54 Nb15 131.7(4) . . ?
Nb18 O54 Nb15 95.7(2) . . ?
Nb14 O56 Nb16 140.3(4) 2_777 . ?
Nb15 O58 Nb17 139.8(4) 2_777 . ?
Nb18 O59 Nb17 140.6(4) 2_777 . ?
Nb18 O61 Nb16 140.8(4) . 2_777 ?
P2 O62 O54 56.8(4) . . ?
P2 O62 O50 55.9(3) . 2_777 ?
O54 O62 O50 93.4(5) . 2_777 ?
P2 O62 Nb14 124.6(4) . 2_777 ?
O54 O62 Nb14 129.4(5) . 2_777 ?
O50 O62 Nb14 68.9(3) 2_777 2_777 ?
C4 N1 C1 110.5(6) . . ?
C4 N1 C3 108.7(6) . . ?
C1 N1 C3 108.8(5) . . ?
C4 N1 C2 110.8(6) . . ?
C1 N1 C2 109.0(5) . . ?
C3 N1 C2 109.0(5) . . ?
C6 N2 C8 109.3(5) . . ?
C6 N2 C5 109.8(5) . . ?
C8 N2 C5 109.7(5) . . ?
C6 N2 C7 108.8(5) . . ?
C8 N2 C7 109.4(5) . . ?
C5 N2 C7 109.8(5) . . ?
C12 N3 C9 110.4(10) . . ?
C12 N3 C11 108.2(9) . . ?
C9 N3 C11 108.9(8) . . ?
C12 N3 C10 109.7(6) . . ?
C9 N3 C10 108.9(6) . . ?
C11 N3 C10 110.8(6) . . ?
C14 N4 C16 111.6(6) . . ?
C14 N4 C13 110.8(6) . . ?
C16 N4 C13 110.7(6) . . ?
C14 N4 C15 109.9(6) . . ?
C16 N4 C15 105.6(6) . . ?
C13 N4 C15 108.1(6) . . ?
C20 N5 C19 109.9(6) . . ?
C20 N5 C17 109.4(6) . . ?
C19 N5 C17 108.8(5) . . ?
C20 N5 C18 108.3(5) . . ?
C19 N5 C18 110.5(5) . . ?
C17 N5 C18 109.9(5) . . ?
C23 N6 C21 109.6(6) . . ?
C23 N6 C24 110.3(7) . . ?
C21 N6 C24 107.2(6) . . ?
C23 N6 C22 108.6(6) . . ?
C21 N6 C22 108.9(5) . . ?
C24 N6 C22 112.1(7) . . ?
C25 N7 C26 134.9(18) . . ?
C25 N7 C28 111.2(11) . . ?
C26 N7 C28 107.4(17) . . ?
C25 N7 C27 92.5(17) . . ?
C26 N7 C27 95.8(18) . . ?
C28 N7 C27 109.6(13) . . ?
C31 N8 C32 108.6(7) . . ?
C31 N8 C30 110.8(6) . . ?
C32 N8 C30 110.3(6) . . ?
C31 N8 C29 111.1(8) . . ?
C32 N8 C29 108.3(6) . . ?
C30 N8 C29 107.7(6) . . ?
C36 N9 C35 107.0(14) . . ?
C36 N9 C34 114.5(13) . . ?
C35 N9 C34 106.9(10) . . ?
C36 N9 C33 109.9(9) . . ?
C35 N9 C33 111.1(8) . . ?
C34 N9 C33 107.6(8) . . ?
C39 N10 C37 109.7(6) . . ?
C39 N10 C40 109.7(6) . . ?
C37 N10 C40 111.7(6) . . ?
C39 N10 C38 109.9(7) . . ?
C37 N10 C38 108.3(6) . . ?
C40 N10 C38 107.4(6) . . ?
C43 N11 C41 101(2) . . ?
C43 N11 C42 105(2) . . ?
C41 N11 C42 115(2) . . ?
C43 N11 C44 112.1(14) . . ?
C41 N11 C44 112.2(11) . . ?
C42 N11 C44 110.3(11) . . ?
C46 N12 C48 112.0(12) . . ?
C46 N12 C47 112.0(9) . . ?
C48 N12 C47 113.8(8) . . ?
C46 N12 C45 107.4(15) . . ?
C48 N12 C45 103.9(12) . . ?
C47 N12 C45 107.0(9) . . ?
C51 N13 C50 119.6(11) . . ?
C51 N13 C49 109.7(12) . . ?
C50 N13 C49 113.2(9) . . ?
C51 N13 C52 102(2) . . ?
C50 N13 C52 105.4(13) . . ?
C49 N13 C52 105.4(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C43 H43A 109.5 . . ?
N11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C44 H44A 109.5 . . ?
N11 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N11 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C45 H45A 109.5 . . ?
N12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N12 C46 H46A 109.5 . . ?
N12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N13 C50 H50A 109.5 . . ?
N13 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N13 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         2.059
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.134

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1014963'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TMA-PNb14O42

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'tetramethylammonium tetradecaniobophosphate'
_chemical_melting_point          ?
_chemical_formula_moiety         '7(C4 H12 N) P Nb14 O42 26(H2 O)'
_chemical_formula_sum            'C28 H84 N7 Nb14 O68 P'
_chemical_formula_weight         2938.73

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.429(7)
_cell_length_b                   14.943(8)
_cell_length_c                   25.521(13)
_cell_angle_alpha                77.020(7)
_cell_angle_beta                 88.450(7)
_cell_angle_gamma                82.922(7)
_cell_volume                     4953(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.670
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55628
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20237
_reflns_number_gt                14599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+179.4105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20237
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb -0.05637(8) 0.36561(8) 0.31393(4) 0.0253(2) Uani 1 1 d . . . . .
Nb2 Nb 0.11045(8) 0.23374(8) 0.21592(4) 0.0264(2) Uani 1 1 d . . . . .
Nb3 Nb -0.04536(8) 0.46065(8) 0.16515(4) 0.0233(2) Uani 1 1 d . . . . .
Nb4 Nb 0.01986(8) 0.56098(8) 0.34556(4) 0.0254(2) Uani 1 1 d . . . . .
Nb5 Nb 0.16631(8) 0.35420(9) 0.39881(4) 0.0280(3) Uani 1 1 d . . . . .
Nb6 Nb 0.33560(9) 0.22285(9) 0.30050(5) 0.0314(3) Uani 1 1 d . . . . .
Nb7 Nb 0.33329(8) 0.31418(8) 0.16196(4) 0.0279(3) Uani 1 1 d . . . . .
Nb8 Nb 0.17553(8) 0.53848(8) 0.10665(4) 0.0250(2) Uani 1 1 d . . . . .
Nb9 Nb 0.02001(8) 0.65904(8) 0.19673(4) 0.0259(2) Uani 1 1 d . . . . .
Nb10 Nb 0.26095(8) 0.64661(8) 0.28863(4) 0.0266(2) Uani 1 1 d . . . . .
Nb11 Nb 0.40636(8) 0.43609(8) 0.33590(4) 0.0274(3) Uani 1 1 d . . . . .
Nb12 Nb 0.41389(8) 0.52333(9) 0.19782(4) 0.0283(3) Uani 1 1 d . . . . .
Nb13 Nb 0.11550(10) 0.19347(9) 0.34499(5) 0.0363(3) Uani 1 1 d . . . . .
Nb14 Nb 0.24446(10) 0.69634(9) 0.16065(5) 0.0355(3) Uani 1 1 d . . . . .
P1 P 0.17857(19) 0.4428(2) 0.25265(11) 0.0150(5) Uani 1 1 d . . . . .
N1 N 0.6827(7) 0.6333(7) 0.2853(4) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.4245(13) 0.9557(12) 0.2315(8) 0.081(5) Uani 1 1 d . . . . .
N3 N 0.8095(9) 0.4249(10) 0.4953(4) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.1211(10) 0.3164(10) 0.0056(5) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.3089(8) 0.7404(9) 0.7810(5) 0.039(3) Uani 1 1 d . . . . .
N6 N 0.0199(14) 0.9114(11) 0.2791(8) 0.077(5) Uani 1 1 d . . . . .
N7 N 0.4378(16) 0.1916(17) 0.5064(8) 0.108(9) Uani 1 1 d . . . . .
C1 C 0.490(2) 0.9137(18) 0.2837(12) 0.112(10) Uani 1 1 d . . . . .
H1A H 0.4694 0.8534 0.3012 0.168 Uiso 1 1 calc R U . . .
H1B H 0.4793 0.9556 0.3085 0.168 Uiso 1 1 calc R U . . .
H1C H 0.5607 0.9062 0.2739 0.168 Uiso 1 1 calc R U . . .
C2 C 0.4677(17) 1.0415(12) 0.1963(11) 0.089(8) Uani 1 1 d . . . . .
H2A H 0.5391 1.0252 0.1895 0.133 Uiso 1 1 calc R U . . .
H2B H 0.4597 1.0922 0.2152 0.133 Uiso 1 1 calc R U . . .
H2C H 0.4315 1.0610 0.1620 0.133 Uiso 1 1 calc R U . . .
C3 C 0.4234(18) 0.8905(13) 0.1962(9) 0.076(6) Uani 1 1 d . . . . .
H3A H 0.3823 0.8417 0.2125 0.114 Uiso 1 1 calc R U . . .
H3B H 0.4921 0.8628 0.1914 0.114 Uiso 1 1 calc R U . . .
H3C H 0.3951 0.9235 0.1612 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3194(16) 0.9834(16) 0.2469(11) 0.089(7) Uani 1 1 d . . . . .
H4A H 0.2746 0.9886 0.2163 0.133 Uiso 1 1 calc R U . . .
H4B H 0.3151 1.0432 0.2570 0.133 Uiso 1 1 calc R U . . .
H4C H 0.2991 0.9366 0.2774 0.133 Uiso 1 1 calc R U . . .
C5 C 0.2230(17) 0.269(2) 0.0176(11) 0.132(14) Uani 1 1 d . . . . .
H5A H 0.2562 0.2602 -0.0158 0.197 Uiso 1 1 calc R U . . .
H5B H 0.2197 0.2091 0.0422 0.197 Uiso 1 1 calc R U . . .
H5C H 0.2612 0.3071 0.0345 0.197 Uiso 1 1 calc R U . . .
C6 C 0.1296(17) 0.4136(14) -0.0143(7) 0.067(5) Uani 1 1 d . . . . .
H6A H 0.0625 0.4479 -0.0210 0.101 Uiso 1 1 calc R U . . .
H6B H 0.1681 0.4223 -0.0479 0.101 Uiso 1 1 calc R U . . .
H6C H 0.1640 0.4366 0.0125 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0778(17) 0.2801(15) -0.0367(8) 0.074(6) Uani 1 1 d . . . . .
H7A H 0.0188 0.3221 -0.0522 0.111 Uiso 1 1 calc R U . . .
H7B H 0.0579 0.2188 -0.0212 0.111 Uiso 1 1 calc R U . . .
H7C H 0.1278 0.2754 -0.0650 0.111 Uiso 1 1 calc R U . . .
C8 C 0.061(2) 0.3078(18) 0.0541(10) 0.113(11) Uani 1 1 d . . . . .
H8A H 0.0816 0.3491 0.0757 0.170 Uiso 1 1 calc R U . . .
H8B H 0.0719 0.2437 0.0749 0.170 Uiso 1 1 calc R U . . .
H8C H -0.0097 0.3246 0.0446 0.170 Uiso 1 1 calc R U . . .
C9 C 0.8033(14) 0.5262(13) 0.4699(7) 0.062(5) Uani 1 1 d . . . . .
H9A H 0.7333 0.5507 0.4606 0.093 Uiso 1 1 calc R U . . .
H9B H 0.8444 0.5352 0.4372 0.093 Uiso 1 1 calc R U . . .
H9C H 0.8280 0.5589 0.4952 0.093 Uiso 1 1 calc R U . . .
C10 C 0.9175(12) 0.3870(17) 0.5074(8) 0.074(7) Uani 1 1 d . . . . .
H10A H 0.9477 0.4256 0.5274 0.112 Uiso 1 1 calc R U . . .
H10B H 0.9541 0.3871 0.4736 0.112 Uiso 1 1 calc R U . . .
H10C H 0.9212 0.3235 0.5290 0.112 Uiso 1 1 calc R U . . .
C11 C 0.7685(12) 0.3773(13) 0.4568(7) 0.053(4) Uani 1 1 d . . . . .
H11A H 0.7601 0.3136 0.4751 0.080 Uiso 1 1 calc R U . . .
H11B H 0.8150 0.3767 0.4266 0.080 Uiso 1 1 calc R U . . .
H11C H 0.7033 0.4103 0.4433 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7483(11) 0.4126(13) 0.5452(6) 0.051(4) Uani 1 1 d . . . . .
H12A H 0.6785 0.4383 0.5363 0.076 Uiso 1 1 calc R U . . .
H12B H 0.7748 0.4448 0.5702 0.076 Uiso 1 1 calc R U . . .
H12C H 0.7512 0.3465 0.5619 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6727(13) 0.5563(19) 0.3307(10) 0.122(13) Uani 1 1 d . . . . .
H13A H 0.7395 0.5278 0.3442 0.183 Uiso 1 1 calc R U . . .
H13B H 0.6376 0.5103 0.3192 0.183 Uiso 1 1 calc R U . . .
H13C H 0.6343 0.5789 0.3593 0.183 Uiso 1 1 calc R U . . .
C14 C 0.7350(16) 0.6978(15) 0.3056(8) 0.073(6) Uiso 1 1 d . . . . .
H14A H 0.6897 0.7289 0.3285 0.109 Uiso 1 1 calc R U . . .
H14B H 0.7573 0.7440 0.2754 0.109 Uiso 1 1 calc R U . . .
H14C H 0.7934 0.6642 0.3266 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5822(10) 0.6769(11) 0.2635(7) 0.046(4) Uani 1 1 d . . . . .
H15A H 0.5465 0.6304 0.2528 0.069 Uiso 1 1 calc R U . . .
H15B H 0.5903 0.7271 0.2322 0.069 Uiso 1 1 calc R U . . .
H15C H 0.5435 0.7019 0.2912 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7445(17) 0.5967(18) 0.2437(8) 0.086(7) Uani 1 1 d . . . . .
H16A H 0.8120 0.5728 0.2580 0.129 Uiso 1 1 calc R U . . .
H16B H 0.7491 0.6464 0.2117 0.129 Uiso 1 1 calc R U . . .
H16C H 0.7132 0.5467 0.2342 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3532(18) 0.7996(16) 0.7354(8) 0.082(7) Uani 1 1 d . . . . .
H17A H 0.3547 0.8610 0.7427 0.123 Uiso 1 1 calc R U . . .
H17B H 0.3128 0.8051 0.7031 0.123 Uiso 1 1 calc R U . . .
H17C H 0.4217 0.7724 0.7296 0.123 Uiso 1 1 calc R U . . .
C18 C 0.3164(14) 0.6401(13) 0.7751(8) 0.064(5) Uani 1 1 d . . . . .
H18A H 0.3871 0.6156 0.7729 0.095 Uiso 1 1 calc R U . . .
H18B H 0.2816 0.6378 0.7422 0.095 Uiso 1 1 calc R U . . .
H18C H 0.2852 0.6028 0.8063 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3539(13) 0.7475(16) 0.8307(7) 0.069(6) Uani 1 1 d . . . . .
H19A H 0.4255 0.7248 0.8308 0.103 Uiso 1 1 calc R U . . .
H19B H 0.3210 0.7102 0.8612 0.103 Uiso 1 1 calc R U . . .
H19C H 0.3454 0.8123 0.8336 0.103 Uiso 1 1 calc R U . . .
C20 C 0.1994(11) 0.7731(11) 0.7838(8) 0.052(4) Uani 1 1 d . . . . .
H20A H 0.1684 0.7310 0.8130 0.079 Uiso 1 1 calc R U . . .
H20B H 0.1673 0.7741 0.7497 0.079 Uiso 1 1 calc R U . . .
H20C H 0.1909 0.8355 0.7907 0.079 Uiso 1 1 calc R U . . .
C21 C 0.067(4) 0.960(3) 0.3120(9) 0.18(2) Uani 1 1 d . . . . .
H21A H 0.1134 0.9985 0.2900 0.267 Uiso 1 1 calc R U . . .
H21B H 0.1047 0.9148 0.3409 0.267 Uiso 1 1 calc R U . . .
H21C H 0.0160 0.9985 0.3276 0.267 Uiso 1 1 calc R U . . .
C22 C -0.006(2) 0.8187(14) 0.3054(9) 0.086(7) Uani 1 1 d . . . . .
H22A H -0.0649 0.8250 0.3284 0.129 Uiso 1 1 calc R U . . .
H22B H 0.0506 0.7836 0.3272 0.129 Uiso 1 1 calc R U . . .
H22C H -0.0214 0.7860 0.2779 0.129 Uiso 1 1 calc R U . . .
C23 C 0.0891(17) 0.9055(16) 0.2338(9) 0.081(6) Uani 1 1 d . . . . .
H23A H 0.0545 0.8860 0.2057 0.121 Uiso 1 1 calc R U . . .
H23B H 0.1475 0.8604 0.2464 0.121 Uiso 1 1 calc R U . . .
H23C H 0.1112 0.9663 0.2191 0.121 Uiso 1 1 calc R U . . .
C24 C -0.073(2) 0.968(2) 0.2539(15) 0.164(19) Uani 1 1 d . . . . .
H24A H -0.1173 0.9269 0.2437 0.246 Uiso 1 1 calc R U . . .
H24B H -0.0554 1.0127 0.2219 0.246 Uiso 1 1 calc R U . . .
H24C H -0.1078 1.0004 0.2797 0.246 Uiso 1 1 calc R U . . .
C25 C 0.397(4) 0.170(3) 0.5573(11) 0.25(3) Uani 1 1 d . . . . .
H25A H 0.4486 0.1658 0.5843 0.373 Uiso 1 1 calc R U . . .
H25B H 0.3692 0.1111 0.5626 0.373 Uiso 1 1 calc R U . . .
H25C H 0.3427 0.2190 0.5611 0.373 Uiso 1 1 calc R U . . .
C26 C 0.422(3) 0.293(3) 0.4942(16) 0.166(15) Uiso 1 1 d . . . . .
H26A H 0.4597 0.3159 0.5198 0.248 Uiso 1 1 calc R U . . .
H26B H 0.3502 0.3141 0.4971 0.248 Uiso 1 1 calc R U . . .
H26C H 0.4449 0.3174 0.4576 0.248 Uiso 1 1 calc R U . . .
C27 C 0.406(3) 0.168(3) 0.4594(18) 0.198(19) Uiso 1 1 d . . . . .
H27A H 0.3978 0.2229 0.4301 0.297 Uiso 1 1 calc R U . . .
H27B H 0.3420 0.1421 0.4664 0.297 Uiso 1 1 calc R U . . .
H27C H 0.4566 0.1213 0.4494 0.297 Uiso 1 1 calc R U . . .
C28 C 0.542(5) 0.157(4) 0.516(2) 0.27(3) Uiso 1 1 d . . . . .
H28A H 0.5497 0.0892 0.5217 0.410 Uiso 1 1 calc R U . . .
H28B H 0.5652 0.1751 0.5471 0.410 Uiso 1 1 calc R U . . .
H28C H 0.5809 0.1825 0.4840 0.410 Uiso 1 1 calc R U . . .
O1 O -0.1642(6) 0.3099(6) 0.3357(4) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.0257(6) 0.2560(6) 0.2840(3) 0.0304(19) Uani 1 1 d . . . . .
O3 O -0.0829(6) 0.4261(6) 0.2414(3) 0.0289(19) Uani 1 1 d . . . . .
O4 O -0.0792(6) 0.4722(6) 0.3439(3) 0.0290(19) Uani 1 1 d . . . . .
O5 O 0.0427(6) 0.2937(6) 0.3773(3) 0.0296(19) Uani 1 1 d . . . . .
O6 O 0.1111(6) 0.4310(6) 0.3038(3) 0.0244(17) Uani 1 1 d . . . . .
O7 O 0.0559(7) 0.1389(6) 0.2041(4) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.0306(7) 0.3362(6) 0.1752(3) 0.032(2) Uani 1 1 d . . . . .
O9 O 0.2235(7) 0.2332(6) 0.1690(3) 0.033(2) Uani 1 1 d . . . . .
O10 O 0.2025(7) 0.1674(6) 0.2838(3) 0.0313(19) Uani 1 1 d . . . . .
O11 O 0.2175(6) 0.3469(6) 0.2416(3) 0.0285(19) Uani 1 1 d . . . . .
O12 O -0.1556(6) 0.4495(7) 0.1319(3) 0.032(2) Uani 1 1 d . . . . .
O13 O 0.0444(6) 0.5036(6) 0.1035(3) 0.031(2) Uani 1 1 d . . . . .
O14 O -0.0699(6) 0.5927(6) 0.1685(3) 0.0290(19) Uani 1 1 d . . . . .
O15 O -0.0481(6) 0.6368(7) 0.3799(3) 0.033(2) Uani 1 1 d . . . . .
O16 O 0.0845(6) 0.4635(6) 0.4063(3) 0.0304(19) Uani 1 1 d . . . . .
O17 O 0.1508(6) 0.6117(6) 0.3324(3) 0.0296(19) Uani 1 1 d . . . . .
O18 O -0.0137(6) 0.6201(6) 0.2703(3) 0.0305(19) Uani 1 1 d . . . . .
O19 O 0.1813(7) 0.2926(7) 0.4662(3) 0.036(2) Uani 1 1 d . . . . .
O20 O 0.2320(7) 0.2470(6) 0.3616(4) 0.033(2) Uani 1 1 d . . . . .
O21 O 0.2899(6) 0.4069(6) 0.3830(3) 0.0302(19) Uani 1 1 d . . . . .
O22 O 0.4037(7) 0.1191(7) 0.3366(4) 0.042(2) Uani 1 1 d . . . . .
O23 O 0.3859(6) 0.2276(6) 0.2299(4) 0.033(2) Uani 1 1 d . . . . .
O24 O 0.4037(6) 0.3166(6) 0.3163(3) 0.031(2) Uani 1 1 d . . . . .
O25 O 0.4104(7) 0.2728(7) 0.1138(4) 0.037(2) Uani 1 1 d . . . . .
O26 O 0.2464(6) 0.4160(6) 0.1180(3) 0.0286(19) Uani 1 1 d . . . . .
O27 O 0.4097(6) 0.4081(7) 0.1816(4) 0.033(2) Uani 1 1 d . . . . .
O28 O 0.1987(7) 0.5870(7) 0.0388(3) 0.034(2) Uani 1 1 d . . . . .
O29 O 0.1194(7) 0.6615(6) 0.1307(3) 0.0311(19) Uani 1 1 d . . . . .
O30 O 0.2985(6) 0.5761(7) 0.1417(3) 0.033(2) Uani 1 1 d . . . . .
O31 O 0.1163(6) 0.5015(6) 0.2042(3) 0.0246(17) Uani 1 1 d . . . . .
O32 O -0.0425(7) 0.7731(7) 0.1779(4) 0.039(2) Uani 1 1 d . . . . .
O33 O 0.1573(6) 0.6896(6) 0.2243(3) 0.0287(19) Uani 1 1 d . . . . .
O34 O 0.2776(7) 0.7561(7) 0.3000(4) 0.036(2) Uani 1 1 d . . . . .
O35 O 0.3649(6) 0.5692(6) 0.3334(3) 0.032(2) Uani 1 1 d . . . . .
O36 O 0.3497(7) 0.6498(7) 0.2189(4) 0.035(2) Uani 1 1 d . . . . .
O37 O 0.2694(6) 0.4929(6) 0.2620(3) 0.0268(18) Uani 1 1 d . . . . .
O38 O 0.5066(6) 0.4109(7) 0.3821(3) 0.034(2) Uani 1 1 d . . . . .
O39 O 0.4746(6) 0.4812(6) 0.2668(3) 0.032(2) Uani 1 1 d . . . . .
O40 O 0.5128(7) 0.5697(7) 0.1579(4) 0.038(2) Uani 1 1 d . . . . .
O41 O 0.1040(12) 0.0860(8) 0.3864(5) 0.072(4) Uani 1 1 d . . . . .
O42 O 0.2525(15) 0.8089(10) 0.1266(7) 0.111(7) Uani 1 1 d . . . . .
O43 O 0.6603(7) 0.2619(8) 0.3858(4) 0.046(3) Uani 1 1 d . . . . .
O44 O 0.673(2) 0.7879(16) 0.1085(12) 0.188(12) Uani 1 1 d . . . . .
O45 O 0.6900(8) 0.6022(9) 0.1115(4) 0.057(3) Uani 1 1 d . . . . .
O46 O 0.259(2) 0.0815(16) 0.1195(10) 0.156(9) Uani 1 1 d . . . . .
O47 O 0.5416(8) 0.5189(10) 0.4506(5) 0.063(4) Uani 1 1 d . . . . .
O48 O 0.2009(13) 0.6638(10) 0.9319(5) 0.085(5) Uani 1 1 d . . . . .
O49 O 0.5900(10) 0.0862(11) 0.3853(6) 0.082(4) Uani 1 1 d . . . . .
O50 O 0.4647(9) 0.6799(12) 0.3857(5) 0.077(4) Uani 1 1 d . . . . .
O51 O 0.301(2) 0.8091(14) 0.3917(8) 0.156(10) Uani 1 1 d . . . . .
O52 O 0.7671(12) 0.8503(17) 0.1789(9) 0.133(8) Uani 1 1 d . . . . .
O53 O 0.3011(16) 0.9837(10) 0.3995(7) 0.104(6) Uani 1 1 d . . . . .
O54 O 0.7138(19) 0.946(2) 0.3379(10) 0.180(12) Uani 1 1 d . . . . .
O55 O 0.0459(18) 0.8974(15) 0.0983(8) 0.137(8) Uani 1 1 d . . . . .
O56 O 0.870(3) 0.7720(12) 0.4303(9) 0.226(18) Uani 1 1 d . . . . .
O57 O 0.933(3) 0.929(2) 0.903(2) 0.31(4) Uani 0.90(7) 1 d . . . . .
O59 O 0.5000 0.5000 0.0000 0.149(14) Uani 1 2 d S . P . .
O60 O 0.454(3) 0.155(3) 0.0492(13) 0.30(3) Uani 1 1 d . . . . .
O61 O 0.7126(18) 0.993(2) 0.2224(13) 0.199(13) Uani 1 1 d . . . . .
O63 O 0.084(2) 0.8507(18) 0.8773(10) 0.068(7) Uani 0.4895 1 d . . P . .
O64 O 0.424(4) 0.741(3) 0.0950(17) 0.29(4) Uani 0.81(7) 1 d . . . . .
O65 O 0.171(5) 0.990(5) 0.962(3) 0.39(3) Uiso 1 1 d . . . . .
O66 O 0.822(6) 0.952(5) 0.383(3) 0.48(4) Uiso 1 1 d . . . . .
O67 O 0.215(5) 0.849(4) 0.987(2) 0.37(3) Uiso 1 1 d . . . . .
O68 O 0.275(5) 0.934(5) 0.902(3) 0.44(4) Uiso 1 1 d . . . . .
O69 O 0.850(6) 0.037(6) 0.482(4) 0.54(5) Uiso 1 1 d . . . . .
O70 O 0.294(10) 0.955(8) 0.992(5) 0.67(7) Uiso 1 1 d . . . . .
O71 O 0.879(4) 0.126(4) 0.416(2) 0.37(3) Uiso 1 1 d . . . . .
O72 O 0.539(4) 0.773(4) 0.099(2) 0.03(2) Uiso 0.17(3) 1 d . . . . .
O73 O 0.492(3) 0.856(3) 0.0533(14) 0.043(13) Uiso 0.28(4) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 1.774(9) . ?
Nb1 O3 1.890(9) . ?
Nb1 O4 1.906(9) . ?
Nb1 O5 2.128(9) . ?
Nb1 O2 2.133(9) . ?
Nb1 O6 2.545(8) . ?
Nb1 Nb13 3.208(2) . ?
Nb2 O7 1.760(9) . ?
Nb2 O8 1.874(9) . ?
Nb2 O9 1.909(9) . ?
Nb2 O2 2.119(9) . ?
Nb2 O10 2.135(9) . ?
Nb2 O11 2.550(8) . ?
Nb2 Nb13 3.214(2) . ?
Nb3 O12 1.769(8) . ?
Nb3 O3 1.967(8) . ?
Nb3 O8 1.975(9) . ?
Nb3 O14 1.981(9) . ?
Nb3 O13 1.994(9) . ?
Nb4 O15 1.741(9) . ?
Nb4 O18 1.965(9) . ?
Nb4 O17 1.990(9) . ?
Nb4 O4 1.999(8) . ?
Nb4 O16 2.006(9) . ?
Nb4 O6 2.584(8) . ?
Nb5 O19 1.762(9) . ?
Nb5 O16 1.897(9) . ?
Nb5 O21 1.919(9) . ?
Nb5 O5 2.125(8) . ?
Nb5 O20 2.130(9) . ?
Nb5 O6 2.526(8) . ?
Nb5 Nb13 3.171(2) . ?
Nb6 O22 1.773(9) . ?
Nb6 O24 1.884(9) . ?
Nb6 O23 1.896(9) . ?
Nb6 O20 2.124(9) . ?
Nb6 O10 2.151(9) . ?
Nb6 O11 2.524(9) . ?
Nb6 Nb13 3.183(2) . ?
Nb7 O25 1.756(9) . ?
Nb7 O26 1.950(9) . ?
Nb7 O27 1.993(9) . ?
Nb7 O9 1.999(9) . ?
Nb7 O23 2.004(9) . ?
Nb8 O28 1.755(9) . ?
Nb8 O13 1.906(8) . ?
Nb8 O26 1.920(9) . ?
Nb8 O30 2.092(8) . ?
Nb8 O29 2.114(9) . ?
Nb8 O31 2.554(8) . ?
Nb8 Nb14 3.223(2) . ?
Nb9 O32 1.773(10) . ?
Nb9 O18 1.896(8) . ?
Nb9 O14 1.904(8) . ?
Nb9 O29 2.117(8) . ?
Nb9 O33 2.127(8) . ?
Nb9 O31 2.512(8) . ?
Nb9 Nb14 3.206(2) . ?
Nb10 O34 1.766(9) . ?
Nb10 O17 1.883(9) . ?
Nb10 O35 1.920(9) . ?
Nb10 O36 2.109(9) . ?
Nb10 O33 2.115(8) . ?
Nb10 O37 2.526(8) . ?
Nb10 Nb14 3.190(2) . ?
Nb11 O38 1.762(8) . ?
Nb11 O24 1.965(9) . ?
Nb11 O21 1.978(8) . ?
Nb11 O39 1.985(9) . ?
Nb11 O35 1.986(9) . ?
Nb12 O40 1.766(9) . ?
Nb12 O27 1.867(10) . ?
Nb12 O39 1.900(9) . ?
Nb12 O30 2.095(9) . ?
Nb12 O36 2.153(10) . ?
Nb12 O37 2.523(8) . ?
Nb12 Nb14 3.213(2) . ?
Nb13 O41 1.735(12) . ?
Nb13 O20 1.939(9) . ?
Nb13 O2 1.980(8) . ?
Nb13 O10 2.003(9) . ?
Nb13 O5 2.008(9) . ?
Nb14 O42 1.726(13) . ?
Nb14 O33 1.969(8) . ?
Nb14 O30 2.009(9) . ?
Nb14 O36 2.025(9) . ?
Nb14 O29 2.034(9) . ?
P1 O31 1.544(9) . ?
P1 O11 1.548(9) . ?
P1 O37 1.558(8) . ?
P1 O6 1.559(8) . ?
N1 C14 1.45(2) . ?
N1 C13 1.45(2) . ?
N1 C16 1.49(2) . ?
N1 C15 1.489(17) . ?
N2 C3 1.47(2) . ?
N2 C4 1.49(2) . ?
N2 C2 1.56(3) . ?
N2 C1 1.58(3) . ?
N3 C12 1.485(16) . ?
N3 C11 1.489(18) . ?
N3 C9 1.50(2) . ?
N3 C10 1.50(2) . ?
N4 C6 1.44(2) . ?
N4 C8 1.45(2) . ?
N4 C5 1.47(2) . ?
N4 C7 1.47(2) . ?
N5 C19 1.450(19) . ?
N5 C17 1.46(2) . ?
N5 C20 1.496(18) . ?
N5 C18 1.53(2) . ?
N6 C21 1.43(3) . ?
N6 C23 1.48(3) . ?
N6 C22 1.48(2) . ?
N6 C24 1.49(3) . ?
N7 C25 1.38(4) . ?
N7 C27 1.41(4) . ?
N7 C28 1.43(6) . ?
N7 C26 1.47(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O64 O72 1.68(7) . ?
O65 O70 1.81(12) . ?
O72 O73 1.58(6) . ?

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
_geom_angle_publ_flag
O1 Nb1 O3 105.0(4) . . ?
O1 Nb1 O4 101.8(4) . . ?
O3 Nb1 O4 97.5(4) . . ?
O1 Nb1 O5 98.5(4) . . ?
O3 Nb1 O5 152.0(3) . . ?
O4 Nb1 O5 92.4(3) . . ?
O1 Nb1 O2 97.5(4) . . ?
O3 Nb1 O2 87.0(3) . . ?
O4 Nb1 O2 158.4(3) . . ?
O5 Nb1 O2 74.8(3) . . ?
O1 Nb1 O6 167.4(3) . . ?
O3 Nb1 O6 87.6(3) . . ?
O4 Nb1 O6 75.7(3) . . ?
O5 Nb1 O6 69.5(3) . . ?
O2 Nb1 O6 83.4(3) . . ?
O1 Nb1 Nb13 100.1(3) . . ?
O3 Nb1 Nb13 121.2(3) . . ?
O4 Nb1 Nb13 128.0(3) . . ?
O5 Nb1 Nb13 37.8(2) . . ?
O2 Nb1 Nb13 37.0(2) . . ?
O6 Nb1 Nb13 72.96(19) . . ?
O7 Nb2 O8 103.4(4) . . ?
O7 Nb2 O9 100.5(4) . . ?
O8 Nb2 O9 98.5(4) . . ?
O7 Nb2 O2 99.2(4) . . ?
O8 Nb2 O2 87.6(4) . . ?
O9 Nb2 O2 157.4(4) . . ?
O7 Nb2 O10 100.4(4) . . ?
O8 Nb2 O10 152.1(4) . . ?
O9 Nb2 O10 91.2(4) . . ?
O2 Nb2 O10 74.4(3) . . ?
O7 Nb2 O11 168.7(4) . . ?
O8 Nb2 O11 87.8(3) . . ?
O9 Nb2 O11 75.4(3) . . ?
O2 Nb2 O11 83.2(3) . . ?
O10 Nb2 O11 69.4(3) . . ?
O7 Nb2 Nb13 102.5(3) . . ?
O8 Nb2 Nb13 121.5(3) . . ?
O9 Nb2 Nb13 126.6(3) . . ?
O2 Nb2 Nb13 36.8(2) . . ?
O10 Nb2 Nb13 37.6(2) . . ?
O11 Nb2 Nb13 72.72(19) . . ?
O12 Nb3 O3 102.5(4) . . ?
O12 Nb3 O8 103.1(4) . . ?
O3 Nb3 O8 87.0(4) . . ?
O12 Nb3 O14 100.5(4) . . ?
O3 Nb3 O14 89.3(4) . . ?
O8 Nb3 O14 156.4(3) . . ?
O12 Nb3 O13 101.9(4) . . ?
O3 Nb3 O13 155.5(3) . . ?
O8 Nb3 O13 88.6(4) . . ?
O14 Nb3 O13 85.1(4) . . ?
O15 Nb4 O18 102.0(4) . . ?
O15 Nb4 O17 102.8(4) . . ?
O18 Nb4 O17 87.2(3) . . ?
O15 Nb4 O4 101.0(4) . . ?
O18 Nb4 O4 89.0(4) . . ?
O17 Nb4 O4 156.2(3) . . ?
O15 Nb4 O16 101.7(4) . . ?
O18 Nb4 O16 156.3(4) . . ?
O17 Nb4 O16 88.5(4) . . ?
O4 Nb4 O16 85.7(4) . . ?
O15 Nb4 O6 172.3(4) . . ?
O18 Nb4 O6 83.3(3) . . ?
O17 Nb4 O6 82.9(3) . . ?
O4 Nb4 O6 73.3(3) . . ?
O16 Nb4 O6 73.0(3) . . ?
O19 Nb5 O16 101.9(4) . . ?
O19 Nb5 O21 103.5(4) . . ?
O16 Nb5 O21 97.6(4) . . ?
O19 Nb5 O5 99.1(4) . . ?
O16 Nb5 O5 92.9(4) . . ?
O21 Nb5 O5 152.4(3) . . ?
O19 Nb5 O20 97.8(4) . . ?
O16 Nb5 O20 158.4(4) . . ?
O21 Nb5 O20 86.3(3) . . ?
O5 Nb5 O20 75.2(3) . . ?
O19 Nb5 O6 168.6(4) . . ?
O16 Nb5 O6 76.1(3) . . ?
O21 Nb5 O6 87.9(3) . . ?
O5 Nb5 O6 69.9(3) . . ?
O20 Nb5 O6 82.9(3) . . ?
O19 Nb5 Nb13 99.8(3) . . ?
O16 Nb5 Nb13 129.4(3) . . ?
O21 Nb5 Nb13 120.7(2) . . ?
O5 Nb5 Nb13 38.5(2) . . ?
O20 Nb5 Nb13 36.7(2) . . ?
O6 Nb5 Nb13 73.86(19) . . ?
O22 Nb6 O24 103.8(4) . . ?
O22 Nb6 O23 101.3(4) . . ?
O24 Nb6 O23 97.7(4) . . ?
O22 Nb6 O20 98.5(4) . . ?
O24 Nb6 O20 87.0(3) . . ?
O23 Nb6 O20 157.9(4) . . ?
O22 Nb6 O10 98.6(4) . . ?
O24 Nb6 O10 152.9(3) . . ?
O23 Nb6 O10 92.5(4) . . ?
O20 Nb6 O10 74.7(3) . . ?
O22 Nb6 O11 167.5(4) . . ?
O24 Nb6 O11 88.6(3) . . ?
O23 Nb6 O11 75.7(3) . . ?
O20 Nb6 O11 82.9(3) . . ?
O10 Nb6 O11 69.7(3) . . ?
O22 Nb6 Nb13 100.1(3) . . ?
O24 Nb6 Nb13 121.2(3) . . ?
O23 Nb6 Nb13 128.7(3) . . ?
O20 Nb6 Nb13 36.4(2) . . ?
O10 Nb6 Nb13 38.3(2) . . ?
O11 Nb6 Nb13 73.58(19) . . ?
O25 Nb7 O26 102.5(4) . . ?
O25 Nb7 O27 103.2(4) . . ?
O26 Nb7 O27 88.0(4) . . ?
O25 Nb7 O9 101.1(4) . . ?
O26 Nb7 O9 90.3(4) . . ?
O27 Nb7 O9 155.4(3) . . ?
O25 Nb7 O23 101.1(4) . . ?
O26 Nb7 O23 156.4(3) . . ?
O27 Nb7 O23 87.2(4) . . ?
O9 Nb7 O23 84.6(4) . . ?
O28 Nb8 O13 102.0(4) . . ?
O28 Nb8 O26 103.7(4) . . ?
O13 Nb8 O26 96.7(4) . . ?
O28 Nb8 O30 99.4(4) . . ?
O13 Nb8 O30 156.7(3) . . ?
O26 Nb8 O30 87.2(4) . . ?
O28 Nb8 O29 98.3(4) . . ?
O13 Nb8 O29 92.4(4) . . ?
O26 Nb8 O29 153.8(3) . . ?
O30 Nb8 O29 75.3(3) . . ?
O28 Nb8 O31 167.2(4) . . ?
O13 Nb8 O31 75.0(3) . . ?
O26 Nb8 O31 89.0(3) . . ?
O30 Nb8 O31 82.1(3) . . ?
O29 Nb8 O31 69.7(3) . . ?
O28 Nb8 Nb14 99.5(3) . . ?
O13 Nb8 Nb14 128.4(3) . . ?
O26 Nb8 Nb14 122.7(2) . . ?
O30 Nb8 Nb14 37.3(3) . . ?
O29 Nb8 Nb14 38.1(2) . . ?
O31 Nb8 Nb14 73.92(18) . . ?
O32 Nb9 O18 103.9(4) . . ?
O32 Nb9 O14 100.5(4) . . ?
O18 Nb9 O14 97.4(4) . . ?
O32 Nb9 O29 99.2(4) . . ?
O18 Nb9 O29 152.5(4) . . ?
O14 Nb9 O29 92.9(4) . . ?
O32 Nb9 O33 99.0(4) . . ?
O18 Nb9 O33 86.4(3) . . ?
O14 Nb9 O33 158.6(3) . . ?
O29 Nb9 O33 75.2(3) . . ?
O32 Nb9 O31 168.8(4) . . ?
O18 Nb9 O31 87.3(3) . . ?
O14 Nb9 O31 76.3(3) . . ?
O29 Nb9 O31 70.5(3) . . ?
O33 Nb9 O31 82.9(3) . . ?
O32 Nb9 Nb14 100.1(3) . . ?
O18 Nb9 Nb14 121.2(3) . . ?
O14 Nb9 Nb14 129.6(3) . . ?
O29 Nb9 Nb14 38.5(2) . . ?
O33 Nb9 Nb14 36.8(2) . . ?
O31 Nb9 Nb14 74.75(18) . . ?
O34 Nb10 O17 104.0(4) . . ?
O34 Nb10 O35 100.8(4) . . ?
O17 Nb10 O35 97.8(4) . . ?
O34 Nb10 O36 99.0(4) . . ?
O17 Nb10 O36 152.8(4) . . ?
O35 Nb10 O36 92.0(4) . . ?
O34 Nb10 O33 99.0(4) . . ?
O17 Nb10 O33 86.5(3) . . ?
O35 Nb10 O33 158.1(4) . . ?
O36 Nb10 O33 75.5(3) . . ?
O34 Nb10 O37 168.6(4) . . ?
O17 Nb10 O37 87.4(3) . . ?
O35 Nb10 O37 75.8(3) . . ?
O36 Nb10 O37 70.5(3) . . ?
O33 Nb10 O37 83.0(3) . . ?
O34 Nb10 Nb14 100.0(3) . . ?
O17 Nb10 Nb14 121.4(3) . . ?
O35 Nb10 Nb14 128.8(3) . . ?
O36 Nb10 Nb14 38.6(3) . . ?
O33 Nb10 Nb14 37.0(2) . . ?
O37 Nb10 Nb14 74.70(19) . . ?
O38 Nb11 O24 101.8(4) . . ?
O38 Nb11 O21 102.4(4) . . ?
O24 Nb11 O21 87.6(4) . . ?
O38 Nb11 O39 102.2(4) . . ?
O24 Nb11 O39 89.1(4) . . ?
O21 Nb11 O39 155.4(4) . . ?
O38 Nb11 O35 101.6(4) . . ?
O24 Nb11 O35 156.5(3) . . ?
O21 Nb11 O35 88.5(4) . . ?
O39 Nb11 O35 85.0(4) . . ?
O40 Nb12 O27 104.3(4) . . ?
O40 Nb12 O39 102.4(4) . . ?
O27 Nb12 O39 98.0(4) . . ?
O40 Nb12 O30 97.3(4) . . ?
O27 Nb12 O30 87.9(4) . . ?
O39 Nb12 O30 157.3(3) . . ?
O40 Nb12 O36 96.9(4) . . ?
O27 Nb12 O36 154.7(3) . . ?
O39 Nb12 O36 90.7(4) . . ?
O30 Nb12 O36 75.8(3) . . ?
O40 Nb12 O37 166.4(4) . . ?
O27 Nb12 O37 89.3(3) . . ?
O39 Nb12 O37 75.2(3) . . ?
O30 Nb12 O37 83.0(3) . . ?
O36 Nb12 O37 69.9(3) . . ?
O40 Nb12 Nb14 97.5(3) . . ?
O27 Nb12 Nb14 123.5(3) . . ?
O39 Nb12 Nb14 127.2(3) . . ?
O30 Nb12 Nb14 37.5(2) . . ?
O36 Nb12 Nb14 38.3(2) . . ?
O37 Nb12 Nb14 74.3(2) . . ?
O41 Nb13 O20 113.2(6) . . ?
O41 Nb13 O2 125.2(6) . . ?
O20 Nb13 O2 121.5(4) . . ?
O41 Nb13 O10 105.3(5) . . ?
O20 Nb13 O10 82.3(4) . . ?
O2 Nb13 O10 80.5(4) . . ?
O41 Nb13 O5 110.0(5) . . ?
O20 Nb13 O5 82.2(4) . . ?
O2 Nb13 O5 81.0(3) . . ?
O10 Nb13 O5 144.7(4) . . ?
O41 Nb13 Nb5 118.2(4) . . ?
O20 Nb13 Nb5 41.0(3) . . ?
O2 Nb13 Nb5 104.9(3) . . ?
O10 Nb13 Nb5 117.3(3) . . ?
O5 Nb13 Nb5 41.3(2) . . ?
O41 Nb13 Nb6 115.2(5) . . ?
O20 Nb13 Nb6 40.5(3) . . ?
O2 Nb13 Nb6 104.7(3) . . ?
O10 Nb13 Nb6 41.7(2) . . ?
O5 Nb13 Nb6 116.8(2) . . ?
Nb5 Nb13 Nb6 78.37(4) . . ?
O41 Nb13 Nb1 127.3(5) . . ?
O20 Nb13 Nb1 104.7(3) . . ?
O2 Nb13 Nb1 40.5(3) . . ?
O10 Nb13 Nb1 115.2(3) . . ?
O5 Nb13 Nb1 40.5(2) . . ?
Nb5 Nb13 Nb1 70.99(5) . . ?
Nb6 Nb13 Nb1 117.45(6) . . ?
O41 Nb13 Nb2 123.7(4) . . ?
O20 Nb13 Nb2 104.7(3) . . ?
O2 Nb13 Nb2 39.9(3) . . ?
O10 Nb13 Nb2 40.5(2) . . ?
O5 Nb13 Nb2 115.2(3) . . ?
Nb5 Nb13 Nb2 117.78(5) . . ?
Nb6 Nb13 Nb2 71.30(4) . . ?
Nb1 Nb13 Nb2 77.00(4) . . ?
O42 Nb14 O33 112.3(8) . . ?
O42 Nb14 O30 130.4(8) . . ?
O33 Nb14 O30 117.1(4) . . ?
O42 Nb14 O36 112.9(5) . . ?
O33 Nb14 O36 80.7(4) . . ?
O30 Nb14 O36 80.6(4) . . ?
O42 Nb14 O29 104.8(5) . . ?
O33 Nb14 O29 80.6(3) . . ?
O30 Nb14 O29 79.0(3) . . ?
O36 Nb14 O29 142.0(4) . . ?
O42 Nb14 Nb10 118.7(6) . . ?
O33 Nb14 Nb10 40.3(2) . . ?
O30 Nb14 Nb10 102.4(3) . . ?
O36 Nb14 Nb10 40.5(3) . . ?
O29 Nb14 Nb10 115.0(2) . . ?
O42 Nb14 Nb9 113.1(7) . . ?
O33 Nb14 Nb9 40.3(2) . . ?
O30 Nb14 Nb9 101.3(2) . . ?
O36 Nb14 Nb9 115.1(3) . . ?
O29 Nb14 Nb9 40.4(2) . . ?
Nb10 Nb14 Nb9 77.63(4) . . ?
O42 Nb14 Nb12 131.5(7) . . ?
O33 Nb14 Nb12 102.9(3) . . ?
O30 Nb14 Nb12 39.4(2) . . ?
O36 Nb14 Nb12 41.2(3) . . ?
O29 Nb14 Nb12 113.1(3) . . ?
Nb10 Nb14 Nb12 70.65(4) . . ?
Nb9 Nb14 Nb12 115.37(6) . . ?
O42 Nb14 Nb8 124.3(5) . . ?
O33 Nb14 Nb8 102.7(2) . . ?
O30 Nb14 Nb8 39.1(2) . . ?
O36 Nb14 Nb8 114.5(3) . . ?
O29 Nb14 Nb8 39.9(3) . . ?
Nb10 Nb14 Nb8 116.10(5) . . ?
Nb9 Nb14 Nb8 69.91(4) . . ?
Nb12 Nb14 Nb8 75.99(5) . . ?
O31 P1 O11 109.8(5) . . ?
O31 P1 O37 109.7(5) . . ?
O11 P1 O37 109.4(5) . . ?
O31 P1 O6 109.0(4) . . ?
O11 P1 O6 110.0(5) . . ?
O37 P1 O6 108.9(4) . . ?
C14 N1 C13 106.0(17) . . ?
C14 N1 C16 110.2(14) . . ?
C13 N1 C16 107.7(17) . . ?
C14 N1 C15 111.4(13) . . ?
C13 N1 C15 110.5(12) . . ?
C16 N1 C15 110.9(13) . . ?
C3 N2 C4 108.8(18) . . ?
C3 N2 C2 105.1(17) . . ?
C4 N2 C2 109.3(16) . . ?
C3 N2 C1 112.6(17) . . ?
C4 N2 C1 110(2) . . ?
C2 N2 C1 111(2) . . ?
C12 N3 C11 109.7(11) . . ?
C12 N3 C9 108.8(13) . . ?
C11 N3 C9 108.5(13) . . ?
C12 N3 C10 111.1(13) . . ?
C11 N3 C10 109.7(13) . . ?
C9 N3 C10 109.2(14) . . ?
C6 N4 C8 107.3(15) . . ?
C6 N4 C5 107(2) . . ?
C8 N4 C5 110.5(19) . . ?
C6 N4 C7 109.3(14) . . ?
C8 N4 C7 113.6(19) . . ?
C5 N4 C7 108.8(15) . . ?
C19 N5 C17 110.1(14) . . ?
C19 N5 C20 107.0(13) . . ?
C17 N5 C20 109.2(15) . . ?
C19 N5 C18 111.9(14) . . ?
C17 N5 C18 111.9(14) . . ?
C20 N5 C18 106.4(12) . . ?
C21 N6 C23 106(2) . . ?
C21 N6 C22 117(2) . . ?
C23 N6 C22 110.4(16) . . ?
C21 N6 C24 111(3) . . ?
C23 N6 C24 105(2) . . ?
C22 N6 C24 108(2) . . ?
C25 N7 C27 127(3) . . ?
C25 N7 C28 103(3) . . ?
C27 N7 C28 109(3) . . ?
C25 N7 C26 101(3) . . ?
C27 N7 C26 105(3) . . ?
C28 N7 C26 112(4) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Nb13 O2 Nb2 103.2(4) . . ?
Nb13 O2 Nb1 102.5(4) . . ?
Nb2 O2 Nb1 140.2(4) . . ?
Nb1 O3 Nb3 152.8(5) . . ?
Nb1 O4 Nb4 125.6(4) . . ?
Nb13 O5 Nb5 100.2(4) . . ?
Nb13 O5 Nb1 101.7(4) . . ?
Nb5 O5 Nb1 121.2(4) . . ?
P1 O6 Nb5 126.5(4) . . ?
P1 O6 Nb1 125.8(4) . . ?
Nb5 O6 Nb1 93.9(3) . . ?
P1 O6 Nb4 127.0(5) . . ?
Nb5 O6 Nb4 85.5(2) . . ?
Nb1 O6 Nb4 85.2(2) . . ?
Nb2 O8 Nb3 152.5(5) . . ?
Nb2 O9 Nb7 126.9(5) . . ?
Nb13 O10 Nb2 101.9(4) . . ?
Nb13 O10 Nb6 100.0(4) . . ?
Nb2 O10 Nb6 120.9(4) . . ?
P1 O11 Nb6 126.1(4) . . ?
P1 O11 Nb2 126.1(5) . . ?
Nb6 O11 Nb2 94.6(3) . . ?
Nb8 O13 Nb3 127.3(4) . . ?
Nb9 O14 Nb3 125.8(4) . . ?
Nb5 O16 Nb4 125.3(4) . . ?
Nb10 O17 Nb4 152.6(5) . . ?
Nb9 O18 Nb4 152.7(5) . . ?
Nb13 O20 Nb6 103.1(4) . . ?
Nb13 O20 Nb5 102.3(4) . . ?
Nb6 O20 Nb5 141.4(5) . . ?
Nb5 O21 Nb11 151.7(5) . . ?
Nb6 O23 Nb7 127.1(4) . . ?
Nb6 O24 Nb11 152.2(5) . . ?
Nb8 O26 Nb7 150.4(5) . . ?
Nb12 O27 Nb7 150.7(5) . . ?
Nb14 O29 Nb8 102.0(4) . . ?
Nb14 O29 Nb9 101.1(4) . . ?
Nb8 O29 Nb9 121.0(4) . . ?
Nb14 O30 Nb8 103.6(4) . . ?
Nb14 O30 Nb12 103.1(4) . . ?
Nb8 O30 Nb12 142.3(5) . . ?
P1 O31 Nb9 127.4(4) . . ?
P1 O31 Nb8 125.9(4) . . ?
Nb9 O31 Nb8 93.3(3) . . ?
Nb14 O33 Nb10 102.7(4) . . ?
Nb14 O33 Nb9 102.9(4) . . ?
Nb10 O33 Nb9 141.8(4) . . ?
Nb10 O35 Nb11 125.6(4) . . ?
Nb14 O36 Nb10 101.0(4) . . ?
Nb14 O36 Nb12 100.5(4) . . ?
Nb10 O36 Nb12 120.7(4) . . ?
P1 O37 Nb12 125.3(4) . . ?
P1 O37 Nb10 126.4(5) . . ?
Nb12 O37 Nb10 94.3(3) . . ?
Nb12 O39 Nb11 126.9(4) . . ?
O73 O72 O64 80(3) . . ?

_refine_diff_density_max         2.322
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.243

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1014964'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TMA-PNb12O40

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'tetramethylammonium dodecaniobophosphate'
_chemical_melting_point          ?
_chemical_formula_moiety         '10(C4 H12 N) H5 P Nb12 O40 30.5(H2 O)'
_chemical_formula_sum            'C40 H52 N10 Nb12 O70 P'
_chemical_formula_weight         2938.80

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.479(2)
_cell_length_b                   13.786(2)
_cell_length_c                   16.904(2)
_cell_angle_alpha                70.1318(18)
_cell_angle_beta                 69.2539(18)
_cell_angle_gamma                74.0995(18)
_cell_volume                     2720.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             1429
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32376
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11113
_reflns_number_gt                9520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+34.1113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11113
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2440
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.46467(9) 0.60077(8) 0.27923(6) 0.0586(3) Uani 1 1 d . . . . .
Nb2 Nb 0.46811(7) 0.32276(6) 0.39417(6) 0.0487(2) Uani 1 1 d . . . . .
Nb3 Nb 0.72036(9) 0.42840(8) 0.31590(6) 0.0621(3) Uani 1 1 d . . . . .
Nb4 Nb 0.75076(10) 0.32520(9) 0.53772(9) 0.0778(4) Uani 1 1 d . . . . .
Nb5 Nb 0.75074(8) 0.60779(7) 0.41843(6) 0.0556(3) Uani 1 1 d . . . . .
Nb6 Nb 0.50079(7) 0.77934(6) 0.38175(7) 0.0572(3) Uani 1 1 d . . . . .
P1 P 0.5000 0.5000 0.5000 0.0345(6) Uani 1 2 d S . P . .
O1 O 0.4457(8) 0.6441(7) 0.1744(6) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.4356(6) 0.4606(6) 0.3147(7) 0.087(3) Uani 1 1 d . . . . .
O3 O 0.6219(6) 0.5419(6) 0.2545(6) 0.080(3) Uani 1 1 d . . . . .
O4 O 0.5094(7) 0.7220(10) 0.2870(9) 0.115(4) Uani 1 1 d . . . . .
O5 O 0.3196(7) 0.6433(9) 0.3495(8) 0.107(4) Uani 1 1 d . . . . .
O6 O 0.4566(8) 0.5986(7) 0.4299(7) 0.032(3) Uani 0.49(2) 1 d . . . . .
O7 O 0.4528(8) 0.2395(7) 0.3438(7) 0.090(3) Uani 1 1 d . . . . .
O8 O 0.6241(6) 0.3294(6) 0.3422(7) 0.088(3) Uani 1 1 d . . . . .
O9 O 0.3208(6) 0.3524(8) 0.4699(5) 0.079(3) Uani 1 1 d . . . . .
O10 O 0.5203(9) 0.4712(8) 0.4170(7) 0.030(4) Uani 0.46(2) 1 d . . . . .
O11 O 0.8225(6) 0.3945(7) 0.2273(6) 0.078(2) Uani 1 1 d . . . . .
O12 O 0.7709(13) 0.3322(6) 0.4156(7) 0.126(5) Uani 1 1 d . . . . .
O13 O 0.7725(10) 0.5414(10) 0.3264(8) 0.109(3) Uiso 1 1 d . . . . .
O14 O 0.6297(9) 0.4793(7) 0.4553(7) 0.038(4) Uani 0.51(2) 1 d . . . . .
O15 O 0.8701(6) 0.2429(5) 0.5556(5) 0.0611(18) Uani 1 1 d . . . . .
O16 O 0.7913(13) 0.4668(6) 0.4956(8) 0.133(6) Uani 1 1 d . . . . .
O17 O 0.8681(6) 0.6585(6) 0.3798(5) 0.0593(17) Uani 1 1 d . . . . .
O18 O 0.6534(6) 0.7240(8) 0.3638(5) 0.083(3) Uani 1 1 d . . . . .
O19 O 0.5013(8) 0.9103(5) 0.3279(5) 0.079(3) Uani 1 1 d . . . . .
O20 O 0.4888(6) 0.7760(7) 0.5016(5) 0.081(3) Uani 1 1 d . . . . .
O21 O 0.3442(7) 0.7748(10) 0.4290(9) 0.122(5) Uani 1 1 d . . . . .
O22 O 0.5427(8) 0.5948(7) 0.4890(7) 0.031(3) Uani 0.48(2) 1 d . . . . .
O23 O 1.0081(9) 0.1046(10) 0.4660(12) 0.153(7) Uani 1 1 d . . . . .
O24 O 0.9756(11) 0.2024(9) 0.3088(16) 0.203(10) Uani 1 1 d . . . . .
O25 O 0.963(4) 0.245(2) 0.166(2) 0.39(3) Uani 1 1 d . . . . .
O26 O 0.904(2) 0.103(3) 0.147(2) 0.328(19) Uani 1 1 d . . . . .
O27 O 0.985(3) 0.482(3) 0.0881(13) 0.293(16) Uani 1 1 d . . . . .
O28 O 0.497(2) 0.1122(8) 0.2475(7) 0.236(13) Uani 1 1 d . . . . .
O29 O 0.5814(14) 0.8869(14) 0.1122(10) 0.167(7) Uani 1 1 d . . . . .
O30 O 0.5262(10) 0.7863(10) 0.0264(8) 0.122(4) Uani 1 1 d . . . . .
O31 O 0.337(3) 0.298(3) 0.110(2) 0.303(15) Uiso 1 1 d . . . . .
O32 O 0.150(4) 0.328(4) 0.101(3) 0.39(2) Uiso 1 1 d . . . . .
O33 O 0.2187(9) 0.7154(9) 0.1751(7) 0.106(3) Uani 1 1 d . . . . .
O34 O 0.188(2) 0.8776(18) 0.0197(15) 0.219(9) Uani 1 1 d . . . . .
O35 O 0.017(5) 0.932(4) 0.142(5) 0.56(4) Uani 1 1 d . . . . .
O36 O 0.4039(14) 0.9107(12) 0.9236(10) 0.147(5) Uani 1 1 d . . . . .
O37 O 0.292(3) 0.826(3) 0.768(3) 0.092(17) Uani 0.29(4) 1 d . . . . .
O38 O 0.0406(6) 0.7549(6) 0.3202(5) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.2700(10) 0.0212(8) 0.5670(11) 0.094(4) Uani 1 1 d . . . . .
N2 N 0.1106(10) 0.4081(8) 0.3425(7) 0.079(3) Uani 1 1 d . . . . .
N3 N 0.2419(13) -0.0029(14) 0.2223(11) 0.117(5) Uani 1 1 d . . . . .
N4 N 0.859(2) 0.773(2) 0.1239(14) 0.221(14) Uani 1 1 d . . . . .
N5 N 0.316(3) 0.626(3) 0.928(3) 0.265(19) Uani 1 1 d . . . . .
C1 C 0.2245(17) -0.0706(14) 0.5833(17) 0.145(9) Uani 1 1 d . . . . .
H1A H 0.2041 -0.1050 0.6465 0.218 Uiso 1 1 calc R U . . .
H1B H 0.2781 -0.1195 0.5521 0.218 Uiso 1 1 calc R U . . .
H1C H 0.1606 -0.0490 0.5623 0.218 Uiso 1 1 calc R U . . .
C2 C 0.312(2) 0.049(2) 0.476(2) 0.229(19) Uani 1 1 d . . . . .
H2A H 0.2554 0.0952 0.4497 0.343 Uiso 1 1 calc R U . . .
H2B H 0.3374 -0.0140 0.4552 0.343 Uiso 1 1 calc R U . . .
H2C H 0.3718 0.0861 0.4592 0.343 Uiso 1 1 calc R U . . .
C3 C 0.192(2) 0.0975(17) 0.6002(18) 0.178(12) Uani 1 1 d . . . . .
H3A H 0.2264 0.1469 0.6072 0.267 Uiso 1 1 calc R U . . .
H3B H 0.1454 0.0647 0.6574 0.267 Uiso 1 1 calc R U . . .
H3C H 0.1485 0.1351 0.5595 0.267 Uiso 1 1 calc R U . . .
C4 C 0.364(3) -0.015(2) 0.603(4) 0.30(3) Uani 1 1 d . . . . .
C5 C 0.1811(19) 0.3075(14) 0.3353(18) 0.144(9) Uani 1 1 d . . . . .
C6 C 0.1572(18) 0.4982(14) 0.3140(18) 0.147(9) Uani 1 1 d . . . . .
C7 C 0.0246(18) 0.4283(17) 0.3008(14) 0.141(9) Uani 1 1 d . . . . .
C8 C 0.0535(19) 0.392(2) 0.4398(12) 0.154(10) Uani 1 1 d . . . . .
C9 C 0.3057(18) -0.108(2) 0.2142(18) 0.170(11) Uani 1 1 d . . . . .
C10 C 0.276(5) 0.074(3) 0.169(3) 0.44(5) Uani 1 1 d . . . . .
H10A H 0.2777 0.1307 0.1886 0.533 Uiso 1 1 calc R U . . .
H10B H 0.2996 0.0788 0.1082 0.533 Uiso 1 1 calc R U . . .
C11 C 0.135(2) -0.018(2) 0.218(3) 0.220(17) Uani 1 1 d . . . . .
H11A H 0.0806 0.0447 0.2238 0.330 Uiso 1 1 calc R U . . .
H11B H 0.1101 -0.0785 0.2664 0.330 Uiso 1 1 calc R U . . .
H11C H 0.1462 -0.0315 0.1619 0.330 Uiso 1 1 calc R U . . .
C12 C 0.207(3) -0.0072(18) 0.3109(19) 0.201(15) Uani 1 1 d . . . . .
H12A H 0.2628 0.0099 0.3263 0.301 Uiso 1 1 calc R U . . .
H12B H 0.1938 -0.0779 0.3459 0.301 Uiso 1 1 calc R U . . .
H12C H 0.1405 0.0434 0.3231 0.301 Uiso 1 1 calc R U . . .
C13 C 0.775(4) 0.708(4) 0.127(3) 0.27(2) Uiso 1 1 d . . . . .
C14 C 0.952(3) 0.700(3) 0.1559(19) 0.217(16) Uani 1 1 d . . . . .
C15 C 0.895(3) 0.845(3) 0.0327(14) 0.26(2) Uani 1 1 d . . . . .
H15A H 0.9683 0.8158 0.0029 0.391 Uiso 1 1 calc R U . . .
H15B H 0.8935 0.9144 0.0368 0.391 Uiso 1 1 calc R U . . .
H15C H 0.8463 0.8504 -0.0008 0.391 Uiso 1 1 calc R U . . .
C16 C 0.802(3) 0.863(2) 0.183(2) 0.184(12) Uiso 1 1 d . . . . .
H16A H 0.8556 0.9046 0.1739 0.277 Uiso 1 1 calc R U . . .
H16B H 0.7781 0.8262 0.2458 0.277 Uiso 1 1 calc R U . . .
H16C H 0.7404 0.9088 0.1644 0.277 Uiso 1 1 calc R U . . .
C17 C 0.181(5) 0.627(4) 0.982(3) 0.30(2) Uiso 1 1 d . . . . .
C18 C 0.371(3) 0.615(3) 0.997(3) 0.28(2) Uiso 1 1 d . . . . .
H18A H 0.3276 0.5818 1.0558 0.417 Uiso 1 1 calc R U . . .
H18B H 0.3781 0.6846 0.9960 0.417 Uiso 1 1 calc R U . . .
H18C H 0.4428 0.5718 0.9842 0.417 Uiso 1 1 calc R U . . .
C19 C 0.336(4) 0.516(3) 0.922(3) 0.33(3) Uani 1 1 d . . . . .
C20 C 0.302(5) 0.740(5) 0.831(5) 0.39(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 O1 1.755(8) . ?
Nb1 O2 1.926(8) . ?
Nb1 O5 1.943(8) . ?
Nb1 O4 1.983(9) . ?
Nb1 O3 1.997(8) . ?
Nb1 O6 2.501(11) . ?
Nb2 O7 1.734(7) . ?
Nb2 O2 1.957(7) . ?
Nb2 O9 1.964(8) . ?
Nb2 O8 1.985(8) . ?
Nb2 O20 1.989(8) 2_666 ?
Nb2 O10 2.520(10) . ?
Nb2 O22 2.538(10) 2_666 ?
Nb3 O11 1.738(8) . ?
Nb3 O13 1.958(12) . ?
Nb3 O12 1.966(9) . ?
Nb3 O8 1.973(9) . ?
Nb3 O3 2.005(8) . ?
Nb3 O14 2.481(11) . ?
Nb4 O15 1.755(7) . ?
Nb4 O5 1.944(9) 2_666 ?
Nb4 O21 1.945(10) 2_666 ?
Nb4 O12 1.955(10) . ?
Nb4 O16 1.995(10) . ?
Nb5 O17 1.727(7) . ?
Nb5 O13 1.959(12) . ?
Nb5 O18 1.960(8) . ?
Nb5 O9 1.980(8) 2_666 ?
Nb5 O16 1.995(8) . ?
Nb5 O14 2.510(11) . ?
Nb6 O19 1.724(7) . ?
Nb6 O18 1.940(8) . ?
Nb6 O20 1.960(9) . ?
Nb6 O4 1.971(10) . ?
Nb6 O21 1.985(8) . ?
Nb6 O6 2.513(10) . ?
P1 O22 1.499(10) . ?
P1 O22 1.499(10) 2_666 ?
P1 O10 1.500(11) 2_666 ?
P1 O10 1.500(11) . ?
P1 O6 1.598(10) . ?
P1 O6 1.598(10) 2_666 ?
P1 O14 1.627(12) . ?
P1 O14 1.627(12) 2_666 ?
O5 Nb4 1.944(9) 2_666 ?
O6 O22 1.761(15) . ?
O6 O10 1.781(13) . ?
O9 Nb5 1.980(8) 2_666 ?
O10 O22 1.600(15) 2_666 ?
O20 Nb2 1.989(8) 2_666 ?
O21 Nb4 1.945(10) 2_666 ?
O22 O10 1.600(15) 2_666 ?
O22 Nb2 2.538(10) 2_666 ?
O37 C20 1.30(8) . ?
N1 C3 1.38(2) . ?
N1 C2 1.39(3) . ?
N1 C1 1.457(17) . ?
N1 C4 1.49(3) . ?
N2 C6 1.40(2) . ?
N2 C5 1.468(19) . ?
N2 C7 1.48(2) . ?
N2 C8 1.51(2) . ?
N3 C10 1.21(3) . ?
N3 C12 1.39(3) . ?
N3 C9 1.49(3) . ?
N3 C11 1.54(3) . ?
N4 C15 1.51(2) . ?
N4 C14 1.52(3) . ?
N4 C13 1.60(5) . ?
N4 C16 1.70(4) . ?
N5 C19 1.50(5) . ?
N5 C18 1.55(5) . ?
N5 C17 1.71(6) . ?
N5 C20 1.87(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
_geom_angle_publ_flag
O1 Nb1 O2 99.7(5) . . ?
O1 Nb1 O5 100.3(5) . . ?
O2 Nb1 O5 88.8(4) . . ?
O1 Nb1 O4 102.9(5) . . ?
O2 Nb1 O4 157.3(5) . . ?
O5 Nb1 O4 89.7(4) . . ?
O1 Nb1 O3 102.7(4) . . ?
O2 Nb1 O3 89.0(3) . . ?
O5 Nb1 O3 156.9(5) . . ?
O4 Nb1 O3 83.6(4) . . ?
O1 Nb1 O6 160.9(4) . . ?
O2 Nb1 O6 94.4(4) . . ?
O5 Nb1 O6 66.9(4) . . ?
O4 Nb1 O6 64.3(5) . . ?
O3 Nb1 O6 90.4(4) . . ?
O7 Nb2 O2 102.1(5) . . ?
O7 Nb2 O9 101.2(5) . . ?
O2 Nb2 O9 86.5(3) . . ?
O7 Nb2 O8 101.9(5) . . ?
O2 Nb2 O8 89.4(3) . . ?
O9 Nb2 O8 156.9(5) . . ?
O7 Nb2 O20 102.7(5) . 2_666 ?
O2 Nb2 O20 155.1(5) . 2_666 ?
O9 Nb2 O20 89.6(3) . 2_666 ?
O8 Nb2 O20 84.6(3) . 2_666 ?
O7 Nb2 O10 161.5(5) . . ?
O2 Nb2 O10 64.8(4) . . ?
O9 Nb2 O10 91.3(4) . . ?
O8 Nb2 O10 66.5(4) . . ?
O20 Nb2 O10 90.8(4) 2_666 . ?
O7 Nb2 O22 161.6(5) . 2_666 ?
O2 Nb2 O22 91.4(4) . 2_666 ?
O9 Nb2 O22 66.9(4) . 2_666 ?
O8 Nb2 O22 90.5(4) . 2_666 ?
O20 Nb2 O22 64.6(4) 2_666 2_666 ?
O10 Nb2 O22 36.9(3) . 2_666 ?
O11 Nb3 O13 100.8(5) . . ?
O11 Nb3 O12 101.6(5) . . ?
O13 Nb3 O12 89.7(4) . . ?
O11 Nb3 O8 100.7(4) . . ?
O13 Nb3 O8 158.5(5) . . ?
O12 Nb3 O8 86.4(4) . . ?
O11 Nb3 O3 101.2(4) . . ?
O13 Nb3 O3 86.2(4) . . ?
O12 Nb3 O3 157.2(5) . . ?
O8 Nb3 O3 89.3(3) . . ?
O11 Nb3 O14 160.1(4) . . ?
O13 Nb3 O14 64.8(4) . . ?
O12 Nb3 O14 66.3(4) . . ?
O8 Nb3 O14 94.4(4) . . ?
O3 Nb3 O14 91.8(4) . . ?
O15 Nb4 O5 101.2(5) . 2_666 ?
O15 Nb4 O21 102.0(4) . 2_666 ?
O5 Nb4 O21 89.5(4) 2_666 2_666 ?
O15 Nb4 O12 101.4(5) . . ?
O5 Nb4 O12 157.3(5) 2_666 . ?
O21 Nb4 O12 87.0(5) 2_666 . ?
O15 Nb4 O16 102.1(5) . . ?
O5 Nb4 O16 85.6(5) 2_666 . ?
O21 Nb4 O16 155.9(5) 2_666 . ?
O12 Nb4 O16 88.5(4) . . ?
O17 Nb5 O13 100.3(4) . . ?
O17 Nb5 O18 101.9(4) . . ?
O13 Nb5 O18 88.4(5) . . ?
O17 Nb5 O9 102.0(4) . 2_666 ?
O13 Nb5 O9 157.6(5) . 2_666 ?
O18 Nb5 O9 88.9(3) . 2_666 ?
O17 Nb5 O16 102.3(5) . . ?
O13 Nb5 O16 88.9(4) . . ?
O18 Nb5 O16 155.7(5) . . ?
O9 Nb5 O16 84.5(4) 2_666 . ?
O17 Nb5 O14 158.7(3) . . ?
O13 Nb5 O14 64.2(4) . . ?
O18 Nb5 O14 92.5(4) . . ?
O9 Nb5 O14 93.7(4) 2_666 . ?
O16 Nb5 O14 64.7(5) . . ?
O19 Nb6 O18 101.8(4) . . ?
O19 Nb6 O20 101.9(4) . . ?
O18 Nb6 O20 89.0(3) . . ?
O19 Nb6 O4 101.7(5) . . ?
O18 Nb6 O4 87.4(4) . . ?
O20 Nb6 O4 156.4(5) . . ?
O19 Nb6 O21 101.9(5) . . ?
O18 Nb6 O21 156.2(5) . . ?
O20 Nb6 O21 84.5(4) . . ?
O4 Nb6 O21 89.6(4) . . ?
O19 Nb6 O6 160.2(4) . . ?
O18 Nb6 O6 91.8(4) . . ?
O20 Nb6 O6 92.6(4) . . ?
O4 Nb6 O6 64.2(5) . . ?
O21 Nb6 O6 65.8(4) . . ?
O22 P1 O22 180.0 . 2_666 ?
O22 P1 O10 64.5(6) . 2_666 ?
O22 P1 O10 115.5(6) 2_666 2_666 ?
O22 P1 O10 115.5(6) . . ?
O22 P1 O10 64.5(6) 2_666 . ?
O10 P1 O10 180.0(7) 2_666 . ?
O22 P1 O6 69.2(5) . . ?
O22 P1 O6 110.8(5) 2_666 . ?
O10 P1 O6 109.9(5) 2_666 . ?
O10 P1 O6 70.1(5) . . ?
O22 P1 O6 110.8(5) . 2_666 ?
O22 P1 O6 69.2(5) 2_666 2_666 ?
O10 P1 O6 70.1(5) 2_666 2_666 ?
O10 P1 O6 109.9(5) . 2_666 ?
O6 P1 O6 180.0 . 2_666 ?
O22 P1 O14 71.6(5) . . ?
O22 P1 O14 108.4(5) 2_666 . ?
O10 P1 O14 107.5(6) 2_666 . ?
O10 P1 O14 72.5(6) . . ?
O6 P1 O14 104.0(5) . . ?
O6 P1 O14 76.0(5) 2_666 . ?
O22 P1 O14 108.4(5) . 2_666 ?
O22 P1 O14 71.6(5) 2_666 2_666 ?
O10 P1 O14 72.5(6) 2_666 2_666 ?
O10 P1 O14 107.5(6) . 2_666 ?
O6 P1 O14 76.0(5) . 2_666 ?
O6 P1 O14 104.0(5) 2_666 2_666 ?
O14 P1 O14 180.0 . 2_666 ?
Nb1 O2 Nb2 140.6(6) . . ?
Nb1 O3 Nb3 137.8(4) . . ?
Nb6 O4 Nb1 136.2(7) . . ?
Nb1 O5 Nb4 138.4(6) . 2_666 ?
P1 O6 O22 52.7(5) . . ?
P1 O6 O10 52.3(5) . . ?
O22 O6 O10 91.4(7) . . ?
P1 O6 Nb1 125.5(5) . . ?
O22 O6 Nb1 139.8(6) . . ?
O10 O6 Nb1 73.2(5) . . ?
P1 O6 Nb6 126.1(6) . . ?
O22 O6 Nb6 73.4(5) . . ?
O10 O6 Nb6 139.0(6) . . ?
Nb1 O6 Nb6 94.0(3) . . ?
Nb3 O8 Nb2 137.9(5) . . ?
Nb2 O9 Nb5 137.8(5) . 2_666 ?
P1 O10 O22 57.7(5) . 2_666 ?
P1 O10 O6 57.5(5) . . ?
O22 O10 O6 97.8(7) 2_666 . ?
P1 O10 Nb2 129.9(6) . . ?
O22 O10 Nb2 72.2(5) 2_666 . ?
O6 O10 Nb2 136.4(7) . . ?
Nb4 O12 Nb3 137.9(6) . . ?
Nb3 O13 Nb5 136.8(7) . . ?
P1 O14 Nb3 124.9(6) . . ?
P1 O14 Nb5 124.7(5) . . ?
Nb3 O14 Nb5 93.7(4) . . ?
Nb5 O16 Nb4 138.3(6) . . ?
Nb6 O18 Nb5 140.2(5) . . ?
Nb6 O20 Nb2 139.0(5) . 2_666 ?
Nb4 O21 Nb6 138.4(6) 2_666 . ?
P1 O22 O10 57.8(5) . 2_666 ?
P1 O22 O6 58.1(5) . . ?
O10 O22 O6 97.9(8) 2_666 . ?
P1 O22 Nb2 128.7(6) . 2_666 ?
O10 O22 Nb2 70.9(5) 2_666 2_666 ?
O6 O22 Nb2 136.0(6) . 2_666 ?
C3 N1 C2 114.3(19) . . ?
C3 N1 C1 110.7(18) . . ?
C2 N1 C1 102(2) . . ?
C3 N1 C4 115(2) . . ?
C2 N1 C4 107(3) . . ?
C1 N1 C4 107.2(18) . . ?
C6 N2 C5 118.9(16) . . ?
C6 N2 C7 109.5(16) . . ?
C5 N2 C7 110.4(13) . . ?
C6 N2 C8 107.2(17) . . ?
C5 N2 C8 104.6(17) . . ?
C7 N2 C8 105.3(14) . . ?
C10 N3 C12 119(3) . . ?
C10 N3 C9 118(3) . . ?
C12 N3 C9 107.0(18) . . ?
C10 N3 C11 115(4) . . ?
C12 N3 C11 96(2) . . ?
C9 N3 C11 97.6(19) . . ?
C15 N4 C14 113(3) . . ?
C15 N4 C13 110(3) . . ?
C14 N4 C13 110(3) . . ?
C15 N4 C16 101(3) . . ?
C14 N4 C16 109(3) . . ?
C13 N4 C16 114(3) . . ?
C19 N5 C18 103(4) . . ?
C19 N5 C17 94(4) . . ?
C18 N5 C17 107(4) . . ?
C19 N5 C20 121(3) . . ?
C18 N5 C20 128(4) . . ?
C17 N5 C20 98(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C10 H10A 120.0 . . ?
N3 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O37 C20 N5 173(5) . . ?

_refine_diff_density_max         2.554
_refine_diff_density_min         -1.745
_refine_diff_density_rms         0.177

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1014965'
