# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 182/1068

data_global

# Submission details

_publ_contact_autor
;
        Prof. Vladimir P.Fedin
        Institute of Inorganic Chemistry SD RAS
        Ak.Lavrentiev prosp. 3
        Novosibirsk 630090
        Russia
;
_publ_contact_author_phone        '007 3832 344253'
_publ_contact_author_fax          '007 3832 344489'
_publ_contact_author_email
;
vpfedin@yahoo.com
fedin@chekov.uni-bielefeld.de
cluster@che.nsk.su
;
_publ_requested_journal           'JCS, Chemical Communications'

# Crystallographic data

data_Nb4OTe4CN12

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             none
_chemical_melting_point           'not measured'
_chemical_formula_moiety
 'K6 [Nb4 Te4 O (C N)12] . K2 C O3 . K O H . 8(H2 O)'
_chemical_formula_sum
 'C13 H17 K9 N12 Nb4 O13 Te4'
_chemical_formula_weight          1783.33

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'
 'K'  'K'   0.2009   0.2494
 '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'
 'Te'  'Te'  -0.5308   1.6751
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P2(1)/m'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'

_cell_length_a                    12.4688(9)
_cell_length_b                    22.658(4)
_cell_length_c                    16.318(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.584(9)
_cell_angle_gamma                 90.00
_cell_volume                      4608(1)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     24
_cell_measurement_theta_min       9.0
_cell_measurement_theta_max       13.2

_exptl_crystal_description        plate
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.56
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       nonr
_exptl_crystal_density_diffrn     2.570
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3304
_exptl_absorpt_coefficient_mu     4.325
_exptl_absorpt_correction_type    'integration from crystal shape'
_exptl_absorpt_correction_T_min   0.29417
_exptl_absorpt_correction_T_max   0.56291
_exptl_absorpt_process_details    none

_exptl_special_details
;
 None
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius CAD4'
_diffrn_measurement_method        'theta/2theta'
_diffrn_standards_number          3
_diffrn_standards_interval_time   '3600 sec'
_diffrn_standards_decay_%         0
_diffrn_reflns_number             8724
_diffrn_reflns_av_R_equivalents   0.0144
_diffrn_reflns_av_sigmaI/netI     0.0766
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.25
_diffrn_reflns_theta_max          24.99
_reflns_number_total              8316
_reflns_number_gt                 5272
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'CD4CA0 CAD4 Program'
_computing_cell_refinement        'CD4CA0 CAD4 Program'
_computing_data_reduction         'XCAD'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP II'
_computing_publication_material   'manual edditing of CIF file'

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00020(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          8316
_refine_ls_number_parameters      549
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0823
_refine_ls_R_factor_gt            0.0490
_refine_ls_wR_factor_ref          0.1347
_refine_ls_wR_factor_gt           0.1151
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.040
_refine_ls_shift/su_mean          0.002

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_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K1 K 0.5523(3) 0.2500 0.3760(2) 0.0367(10) Uani 1 2 d S . .
K2 K 0.5351(4) 0.2500 0.1214(3) 0.0540(14) Uani 1 2 d S . .
K3 K 0.0078(4) 0.2500 0.8650(3) 0.0543(14) Uani 1 2 d S . .
K4 K 0.0038(3) 0.2500 0.5967(3) 0.0477(13) Uani 1 2 d S . .
K5 K 0.0745(3) 0.05559(17) 0.5936(2) 0.0574(10) Uani 1 1 d . . .
K6 K 0.6055(3) 0.04926(17) 0.1026(2) 0.0594(10) Uani 1 1 d . . .
K7 K 0.0779(3) 0.04786(17) 0.8984(2) 0.0582(10) Uani 1 1 d . . .
K8 K 0.3112(3) 0.1102(2) 0.4323(2) 0.0626(11) Uani 1 1 d . . .
K9 K 0.3033(3) 0.1216(2) 1.0429(2) 0.0657(11) Uani 1 1 d . . .
K10 K 0.6414(4) 0.0552(2) 0.4134(3) 0.0983(17) Uani 1 1 d . . .
K11A K 0.1599(5) -0.1398(3) 0.2638(4) 0.065(2) Uani 0.643(8) 1 d P . .
K11B K 0.2192(8) -0.1232(5) 0.0601(5) 0.050(3) Uani 0.357(8) 1 d P . .
Nb1 Nb 0.52002(12) 0.2500 0.64598(8) 0.0192(3) Uani 1 2 d S . .
Nb2 Nb 0.52118(12) 0.2500 0.84214(8) 0.0195(3) Uani 1 2 d S . .
Nb3 Nb 0.33791(8) 0.17953(5) 0.74054(6) 0.0183(2) Uani 1 1 d . . .
Te1 Te 0.29924(9) 0.2500 0.88076(6) 0.0218(3) Uani 1 2 d S . .
Te2 Te 0.29993(9) 0.2500 0.59831(6) 0.0223(3) Uani 1 2 d S . .
Te3 Te 0.55875(6) 0.14769(4) 0.74500(5) 0.0242(2) Uani 1 1 d . . .
O1 O 0.4265(9) 0.2500 0.7424(7) 0.030(3) Uani 1 2 d S . .
C11 C 0.7019(15) 0.2500 0.6379(11) 0.031(4) Uani 1 2 d S . .
N11 N 0.7938(14) 0.2500 0.6338(11) 0.053(5) Uani 1 2 d S . .
C12 C 0.5283(10) 0.1830(6) 0.5423(7) 0.030(3) Uani 1 1 d . . .
N12 N 0.5315(9) 0.1534(6) 0.4887(6) 0.048(3) Uani 1 1 d . . .
C21 C 0.5329(9) 0.1851(6) 0.9453(7) 0.027(3) Uani 1 1 d . . .
N21 N 0.5431(9) 0.1535(6) 1.0016(7) 0.045(3) Uani 1 1 d . . .
C22 C 0.7042(17) 0.2500 0.8534(11) 0.036(5) Uani 1 2 d S . .
N22 N 0.7939(14) 0.2500 0.8581(14) 0.066(6) Uani 1 2 d S . .
C31 C 0.3207(10) 0.1048(6) 0.8324(8) 0.031(3) Uani 1 1 d . . .
N31 N 0.3115(9) 0.0690(5) 0.8794(7) 0.044(3) Uani 1 1 d . . .
C32 C 0.3249(10) 0.1056(7) 0.6473(7) 0.038(4) Uani 1 1 d . . .
N32 N 0.3144(9) 0.0683(5) 0.6006(7) 0.039(3) Uani 1 1 d . . .
C33 C 0.1550(9) 0.1719(6) 0.7341(7) 0.025(3) Uani 1 1 d . . .
N33 N 0.0637(9) 0.1685(6) 0.7321(7) 0.043(3) Uani 1 1 d . . .
Nb4 Nb 1.05173(13) 0.2500 0.14035(9) 0.0225(4) Uani 1 2 d S . .
Nb5 Nb 0.87734(8) 0.17933(5) 0.24232(6) 0.0192(2) Uani 1 1 d . . .
Nb6 Nb 1.06629(12) 0.2500 0.33577(8) 0.0192(3) Uani 1 2 d S . .
Te4 Te 1.09915(6) 0.14829(4) 0.23740(5) 0.0253(2) Uani 1 1 d . . .
Te5 Te 0.84850(9) 0.2500 0.38508(6) 0.0223(3) Uani 1 2 d S . .
Te6 Te 0.82799(10) 0.2500 0.10162(7) 0.0279(3) Uani 1 2 d S . .
O2 O 0.9681(10) 0.2500 0.2413(7) 0.040(3) Uani 1 2 d S . .
C41 C 1.0595(10) 0.1858(5) 0.0357(7) 0.030(3) Uani 1 1 d . . .
N41 N 1.0615(14) 0.1565(7) -0.0225(8) 0.081(5) Uani 1 1 d . . .
C42 C 1.2259(14) 0.2500 0.1219(10) 0.030(4) Uani 1 2 d S . .
N42 N 1.3183(13) 0.2500 0.1071(10) 0.044(4) Uani 1 2 d S . .
C51 C 0.8554(9) 0.1070(6) 0.1520(8) 0.029(3) Uani 1 1 d . . .
N51 N 0.8395(10) 0.0699(6) 0.1015(7) 0.055(4) Uani 1 1 d . . .
C52 C 0.8713(10) 0.1062(6) 0.3343(7) 0.032(3) Uani 1 1 d . . .
N52 N 0.8656(11) 0.0677(6) 0.3819(7) 0.055(4) Uani 1 1 d . . .
C53 C 0.6997(11) 0.1712(6) 0.2490(7) 0.036(3) Uani 1 1 d . . .
N53 N 0.6058(11) 0.1679(7) 0.2514(7) 0.058(4) Uani 1 1 d . . .
C61 C 1.0855(11) 0.1861(5) 0.4397(7) 0.030(3) Uani 1 1 d . . .
N61 N 1.0982(13) 0.1542(6) 0.4920(7) 0.068(4) Uani 1 1 d . . .
C62 C 1.2435(16) 0.2500 0.3503(13) 0.058(7) Uani 1 2 d S . .
N62 N 1.3322(18) 0.2500 0.3606(14) 0.085(8) Uani 1 2 d S . .
C1C C 0.2652(11) 0.0063(7) 0.2530(9) 0.045(4) Uani 1 1 d . . .
O1C O 0.3399(9) 0.0334(6) 0.2916(7) 0.071(4) Uani 1 1 d . . .
O2C O 0.1944(9) -0.0226(6) 0.2928(6) 0.065(3) Uani 1 1 d . . .
O3C O 0.2622(9) 0.0024(7) 0.1763(6) 0.086(5) Uani 1 1 d . . .
O1W O 0.4175(9) -0.0254(6) 0.0718(6) 0.066(3) Uani 1 1 d . . .
O2W O 0.1225(10) 0.0249(6) 0.4299(7) 0.083(4) Uani 1 1 d . . .
O3W O 0.0178(8) 0.0121(5) 0.7466(6) 0.052(3) Uani 1 1 d . . .
O4W O 0.4215(9) 0.1111(5) 1.1787(6) 0.066(3) Uani 1 1 d . . .
O5W O 0.1075(10) 0.0318(6) 0.0691(7) 0.081(4) Uani 1 1 d . . .
O6W O 0.5825(15) 0.0201(8) 0.5706(8) 0.142(8) Uani 1 1 d . . .
O7W O 0.5568(10) 0.0137(5) 0.2627(8) 0.076(4) Uani 1 1 d . . .
O8W O 0.8551(18) 0.1198(9) 0.5703(10) 0.165(8) Uani 1 1 d . . .
O9WA O 0.147(2) -0.1028(14) 0.1082(17) 0.139(12) Uani 0.643(8) 1 d P . .
O9WB O 0.113(2) -0.1103(13) 0.1949(15) 0.047(8) Uani 0.357(8) 1 d P . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
K1 0.025(2) 0.050(3) 0.035(2) 0.000 0.0013(17) 0.000
K2 0.045(3) 0.072(4) 0.044(3) 0.000 -0.020(2) 0.000
K3 0.027(3) 0.066(4) 0.070(3) 0.000 0.011(2) 0.000
K4 0.021(2) 0.085(4) 0.037(2) 0.000 -0.0006(18) 0.000
K5 0.064(3) 0.049(2) 0.060(2) 0.0143(18) 0.0140(18) -0.0052(19)
K6 0.054(2) 0.054(2) 0.069(2) 0.0043(19) -0.0126(18) 0.011(2)
K7 0.045(2) 0.055(2) 0.074(2) -0.0293(19) -0.0135(17) 0.0027(18)
K8 0.043(2) 0.089(3) 0.056(2) 0.003(2) -0.0007(16) 0.001(2)
K9 0.048(2) 0.090(3) 0.058(2) -0.021(2) -0.0086(17) 0.001(2)
K10 0.095(4) 0.061(3) 0.143(4) -0.006(3) 0.061(3) 0.015(3)
K11A 0.035(3) 0.059(4) 0.102(5) 0.001(4) 0.001(3) -0.007(3)
K11B 0.042(6) 0.071(8) 0.038(5) 0.015(5) 0.010(4) 0.006(5)
Nb1 0.0145(8) 0.0218(8) 0.0214(7) 0.000 0.0021(6) 0.000
Nb2 0.0128(8) 0.0230(9) 0.0227(7) 0.000 -0.0013(6) 0.000
Nb3 0.0140(6) 0.0198(6) 0.0209(5) 0.0006(4) -0.0007(4) -0.0006(5)
Te1 0.0156(6) 0.0264(6) 0.0235(6) 0.000 0.0018(4) 0.000
Te2 0.0176(6) 0.0263(6) 0.0227(6) 0.000 -0.0041(4) 0.000
Te3 0.0185(4) 0.0239(5) 0.0304(4) 0.0000(3) 0.0013(3) 0.0058(3)
O1 0.026(7) 0.026(7) 0.038(7) 0.000 -0.001(5) 0.000
C11 0.026(12) 0.031(11) 0.036(10) 0.000 0.005(8) 0.000
N11 0.034(12) 0.043(12) 0.083(14) 0.000 0.003(10) 0.000
C12 0.035(8) 0.024(7) 0.030(7) -0.001(6) -0.001(5) 0.002(6)
N12 0.038(8) 0.083(11) 0.023(6) -0.014(6) 0.007(5) 0.004(7)
C21 0.020(7) 0.030(7) 0.033(7) -0.008(6) -0.002(5) 0.003(6)
N21 0.042(8) 0.051(8) 0.043(7) 0.005(6) 0.002(6) 0.004(6)
C22 0.042(14) 0.028(11) 0.038(11) 0.000 -0.001(9) 0.000
N22 0.009(10) 0.040(12) 0.15(2) 0.000 0.001(11) 0.000
C31 0.019(7) 0.033(8) 0.040(7) -0.003(6) -0.004(5) 0.007(6)
N31 0.045(8) 0.029(7) 0.057(8) 0.017(6) -0.002(6) -0.004(6)
C32 0.025(8) 0.070(12) 0.020(6) 0.009(7) -0.006(5) 0.004(7)
N32 0.053(8) 0.014(6) 0.050(7) -0.002(5) -0.011(6) 0.003(5)
C33 0.011(7) 0.031(7) 0.032(6) 0.002(6) 0.002(5) -0.002(5)
N33 0.018(7) 0.053(9) 0.058(7) 0.009(6) 0.000(5) -0.009(6)
Nb4 0.0247(9) 0.0226(9) 0.0205(7) 0.000 0.0048(6) 0.000
Nb5 0.0167(6) 0.0188(6) 0.0220(5) 0.0004(4) -0.0011(4) -0.0020(5)
Nb6 0.0154(8) 0.0221(8) 0.0200(7) 0.000 -0.0028(6) 0.000
Te4 0.0232(5) 0.0229(5) 0.0297(4) -0.0001(3) 0.0025(3) 0.0049(4)
Te5 0.0205(6) 0.0254(7) 0.0210(5) 0.000 0.0008(4) 0.000
Te6 0.0310(7) 0.0279(7) 0.0242(6) 0.000 -0.0092(5) 0.000
O2 0.028(8) 0.063(10) 0.028(7) 0.000 -0.002(5) 0.000
C41 0.038(8) 0.016(7) 0.035(7) 0.008(6) 0.016(6) 0.004(6)
N41 0.122(15) 0.062(11) 0.062(9) -0.024(8) 0.038(9) -0.010(10)
C42 0.016(10) 0.047(13) 0.026(9) 0.000 0.001(7) 0.000
N42 0.024(10) 0.059(13) 0.049(10) 0.000 0.009(8) 0.000
C51 0.017(7) 0.023(7) 0.049(8) -0.004(6) 0.001(5) 0.007(5)
N51 0.063(10) 0.044(9) 0.058(8) -0.022(7) -0.014(7) -0.003(7)
C52 0.022(7) 0.047(9) 0.028(6) 0.003(6) -0.007(5) -0.012(6)
N52 0.071(10) 0.042(8) 0.053(8) 0.017(7) 0.001(7) -0.007(7)
C53 0.033(9) 0.039(9) 0.036(7) -0.005(6) 0.006(6) -0.005(7)
N53 0.048(9) 0.067(10) 0.060(8) -0.007(7) 0.004(7) -0.021(8)
C61 0.051(9) 0.018(7) 0.023(6) 0.002(5) -0.005(6) 0.008(6)
N61 0.125(14) 0.052(9) 0.026(6) 0.006(6) -0.008(7) 0.017(9)
C62 0.009(11) 0.11(2) 0.057(14) 0.000 -0.013(9) 0.000
N62 0.050(16) 0.11(2) 0.098(17) 0.000 -0.028(12) 0.000
C1C 0.022(8) 0.059(11) 0.055(9) 0.001(8) 0.010(7) 0.018(8)
O1C 0.053(8) 0.085(10) 0.074(8) -0.009(7) -0.017(6) 0.000(7)
O2C 0.055(7) 0.080(9) 0.061(7) -0.009(6) 0.014(6) -0.028(7)
O3C 0.066(9) 0.145(14) 0.047(7) -0.009(8) 0.001(6) 0.009(9)
O1W 0.058(8) 0.080(9) 0.059(7) -0.009(6) 0.006(5) -0.006(7)
O2W 0.074(9) 0.103(11) 0.073(8) -0.027(8) 0.012(7) 0.000(8)
O3W 0.047(7) 0.046(7) 0.063(7) -0.002(5) -0.002(5) 0.000(5)
O4W 0.065(8) 0.073(9) 0.060(7) 0.011(6) -0.013(6) -0.013(7)
O5W 0.078(9) 0.107(12) 0.058(7) -0.013(7) -0.003(6) 0.008(8)
O6W 0.192(18) 0.149(17) 0.083(10) -0.007(10) -0.021(10) 0.109(15)
O7W 0.077(9) 0.044(8) 0.108(10) 0.020(7) 0.004(7) 0.010(7)
O8W 0.26(3) 0.132(18) 0.102(12) -0.002(12) -0.033(14) 0.019(17)
O9WA 0.11(2) 0.16(3) 0.14(2) 0.04(2) -0.04(2) -0.06(2)
O9WB 0.040(17) 0.07(2) 0.030(14) 0.000(14) 0.013(12) -0.037(16)

_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
K1 N12 2.88(1) 4_565 no
K1 N12 2.88(1) . no
K1 N53 2.85(1) . no
K1 N53 2.85(1) 4_565 no
K1 N62 2.75(2) 1_455 no
K2 N21 2.94(1) 4_564 no
K2 N21 2.94(1) 1_554 no
K2 N42 2.71(2) 1_455 no
K2 N53 2.94(1) 4_565 no
K2 N53 2.94(1) . no
K3 K11A 3.845(7) 3_556 no
K3 K11A 3.845(7) 2_556 no
K3 Te1 3.636(5) . no
K3 N22 2.67(2) 1_455 no
K3 N33 2.95(1) 4_565 no
K3 N33 2.95(1) . no
K3 N41 2.87(2) 4_466 no
K3 N41 2.87(2) 1_456 no
K4 K11A 3.979(7) 2_556 no
K4 K11A 3.979(7) 3_556 no
K4 N11 2.70(2) 1_455 no
K4 N33 2.96(1) 4_565 no
K4 N33 2.96(1) . no
K5 N52 2.92(1) 3_656 no
K5 N61 2.80(1) 1_455 no
K5 O2W 2.84(1) . no
K5 O3W 2.79(1) . no
K6 K11B 3.87(1) 3_655 no
K6 N21 2.97(1) 1_554 no
K6 N31 2.89(1) 3_656 no
K6 N51 2.96(1) . no
K6 O1W 2.90(1) 3_655 no
K6 O1W 2.92(1) . no
K6 O7W 2.82(1) . no
K7 K9 3.985(5) . no
K7 N31 2.98(1) . no
K7 N41 2.79(2) 1_456 no
K7 N51 2.86(1) 3_656 no
K7 O3W 2.69(1) . no
K7 O5W 2.82(1) 1_556 no
K8 N32 2.90(1) . no
K8 O1C 2.91(1) . no
K9 N31 2.93(1) . no
K9 O4W 2.64(1) . no
K10 N12 2.90(1) . no
K10 N32 2.86(1) 3_656 no
K10 N52 2.87(1) . no
K10 O6W 2.80(2) . no
K10 O7W 2.81(1) . no
K11A K3 3.845(7) 3_556 no
K11A K4 3.979(7) 3_556 no
K11A Te3 3.520(6) 3_656 no
K11A N33 2.87(1) 3_556 no
K11A O2C 2.73(1) . no
K11A O8W 2.76(2) 3_656 no
K11A O9WA 2.68(3) . no
K11B K6 3.87(1) 3_655 no
K11B N51 2.97(2) 3_655 no
K11B O9WB 2.61(2) . no
Nb1 Nb2 3.201(2) . yes
Nb1 Nb3 3.206(2) . yes
Nb1 Nb3 3.206(2) 4_565 yes
Nb1 Te2 2.832(2) . yes
Nb1 Te3 2.859(1) 4_565 yes
Nb1 Te3 2.859(1) . yes
Nb1 O1 1.98(1) . yes
Nb1 C11 2.28(2) . yes
Nb1 C12 2.28(1) . yes
Nb1 C12 2.28(1) 4_565 yes
Nb2 Nb3 3.211(2) . yes
Nb2 Nb3 3.211(2) 4_565 yes
Nb2 Te1 2.855(2) . yes
Nb2 Te3 2.854(1) 4_565 yes
Nb2 Te3 2.854(1) . yes
Nb2 O1 1.99(1) . yes
Nb2 C21 2.24(1) 4_565 yes
Nb2 C21 2.24(1) . yes
Nb2 C22 2.28(2) . yes
Nb3 Nb3 3.193(2) 4_565 yes
Nb3 Te1 2.842(1) . yes
Nb3 Te2 2.846(1) . yes
Nb3 Te3 2.846(1) . yes
Nb3 O1 1.941(7) . yes
Nb3 C31 2.27(1) . yes
Nb3 C32 2.27(2) . yes
Nb3 C33 2.29(1) . yes
Te1 Nb3 2.842(1) 4_565 yes
Te2 Nb3 2.846(1) 4_565 yes
Te3 K11A 3.520(6) 3_656 no
O1 Nb3 1.941(7) 4_565 no
C11 N11 1.15(2) . yes
N11 K4 2.70(2) 1_655 no
C12 N12 1.11(2) . yes
C21 N21 1.17(2) . yes
N21 K2 2.94(1) 1_556 no
N21 K6 2.97(1) 1_556 no
C22 N22 1.12(2) . yes
N22 K3 2.67(2) 1_655 no
C31 N31 1.13(2) . yes
N31 K6 2.89(1) 3_656 no
C32 N32 1.14(2) . yes
N32 K10 2.86(1) 3_656 no
C33 N33 1.14(1) . yes
N33 K11A 2.87(1) 3_556 no
Nb4 Nb5 3.203(2) . yes
Nb4 Nb5 3.203(2) 4_565 yes
Nb4 Nb6 3.189(2) . yes
Nb4 Te4 2.849(1) 4_565 yes
Nb4 Te4 2.849(1) . yes
Nb4 Te6 2.843(2) . yes
Nb4 O2 1.98(1) . yes
Nb4 C41 2.25(1) . yes
Nb4 C41 2.25(1) 4_565 yes
Nb4 C42 2.20(2) . yes
Nb5 Nb5 3.202(2) 4_565 yes
Nb5 Nb6 3.200(2) . yes
Nb5 Te4 2.857(1) . yes
Nb5 Te5 2.858(1) . yes
Nb5 Te6 2.852(1) . yes
Nb5 O2 1.961(7) . yes
Nb5 C51 2.22(1) . yes
Nb5 C52 2.24(1) . yes
Nb5 C53 2.23(1) . yes
Nb6 Nb5 3.200(2) 4_565 yes
Nb6 Te4 2.845(1) 4_565 yes
Nb6 Te4 2.845(1) . yes
Nb6 Te5 2.854(2) . yes
Nb6 O2 1.94(1) . yes
Nb6 C61 2.24(1) 4_565 yes
Nb6 C61 2.24(1) . yes
Nb6 C62 2.22(2) . yes
Te5 Nb5 2.858(1) 4_565 yes
Te6 Nb5 2.852(1) 4_565 yes
O2 Nb5 1.961(7) 4_565 no
C41 N41 1.16(2) . yes
N41 K3 2.87(2) 1_654 no
N41 K7 2.79(2) 1_654 no
C42 N42 1.18(2) . yes
N42 K2 2.71(2) 1_655 no
C51 N51 1.19(2) . yes
N51 K7 2.86(1) 3_656 no
N51 K11B 2.97(2) 3_655 no
C52 N52 1.17(2) . yes
N52 K5 2.92(1) 3_656 no
C53 N53 1.18(2) . yes
C61 N61 1.13(2) . yes
N61 K5 2.80(1) 1_655 no
C62 N62 1.11(3) . yes
N62 K1 2.75(2) 1_655 no
C1C O1C 1.27(2) . yes
C1C O2C 1.29(2) . yes
C1C O3C 1.25(2) . yes
O1W K6 2.90(1) 3_655 no
O5W K7 2.82(1) 1_554 no
O8W K11A 2.76(2) 3_656 no

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
N12 K1 N12 99.2(5) 4_565 . no
N53 K1 N12 168.7(4) . 4_565 no
N53 K1 N12 89.2(4) 4_565 4_565 no
N53 K1 N12 89.2(4) . . no
N53 K1 N12 168.7(4) 4_565 . no
N53 K1 N53 81.5(6) . 4_565 no
N62 K1 N12 87.2(4) 1_455 4_565 no
N62 K1 N12 87.2(4) 1_455 . no
N62 K1 N53 100.8(5) 1_455 . no
N62 K1 N53 100.8(5) 1_455 4_565 no
N21 K2 N21 96.3(5) 4_564 1_554 no
N21 K2 N53 89.7(4) 4_564 4_565 no
N21 K2 N53 159.5(4) 1_554 4_565 no
N21 K2 N53 159.5(4) 4_564 . no
N21 K2 N53 89.7(4) 1_554 . no
N42 K2 N21 89.7(3) 1_455 4_564 no
N42 K2 N21 89.7(3) 1_455 1_554 no
N42 K2 N53 109.9(4) 1_455 4_565 no
N42 K2 N53 109.9(4) 1_455 . no
N53 K2 N53 78.5(5) 4_565 . no
K11A K3 K11A 81.0(2) 3_556 2_556 no
Te1 K3 K11A 124.5(1) . 3_556 no
Te1 K3 K11A 124.5(1) . 2_556 no
N22 K3 K11A 56.5(3) 1_455 3_556 no
N22 K3 K11A 56.5(3) 1_455 2_556 no
N22 K3 Te1 178.4(5) 1_455 . no
N22 K3 N33 103.0(5) 1_455 4_565 no
N22 K3 N33 103.0(5) 1_455 . no
N22 K3 N41 104.1(5) 1_455 4_466 no
N22 K3 N41 104.1(5) 1_455 1_456 no
N33 K3 K11A 98.1(3) 4_565 3_556 no
N33 K3 K11A 47.7(2) . 3_556 no
N33 K3 K11A 47.7(2) 4_565 2_556 no
N33 K3 K11A 98.1(3) . 2_556 no
N33 K3 Te1 78.2(2) 4_565 . no
N33 K3 Te1 78.2(2) . . no
N33 K3 N33 77.6(5) 4_565 . no
N41 K3 K11A 160.5(4) 4_466 3_556 no
N41 K3 K11A 89.1(3) 1_456 3_556 no
N41 K3 K11A 89.1(3) 4_466 2_556 no
N41 K3 K11A 160.5(4) 1_456 2_556 no
N41 K3 Te1 74.9(3) 4_466 . no
N41 K3 Te1 74.9(3) 1_456 . no
N41 K3 N33 87.3(4) 4_466 4_565 no
N41 K3 N33 151.3(4) 1_456 4_565 no
N41 K3 N33 151.3(4) 4_466 . no
N41 K3 N33 87.3(3) 1_456 . no
N41 K3 N41 95.2(6) 4_466 1_456 no
K11A K4 K11A 77.7(2) 2_556 3_556 no
N11 K4 K11A 50.0(2) 1_455 2_556 no
N11 K4 K11A 50.0(2) 1_455 3_556 no
N11 K4 N33 93.4(4) 1_455 4_565 no
N11 K4 N33 93.4(4) 1_455 . no
N33 K4 K11A 45.9(2) 4_565 2_556 no
N33 K4 K11A 95.0(3) . 2_556 no
N33 K4 K11A 95.0(3) 4_565 3_556 no
N33 K4 K11A 45.9(2) . 3_556 no
N33 K4 N33 77.2(5) 4_565 . no
N61 K5 N52 144.5(4) 1_455 3_656 no
N61 K5 O2W 67.1(4) 1_455 . no
O2W K5 N52 80.5(4) . 3_656 no
O3W K5 N52 67.0(3) . 3_656 no
O3W K5 N61 147.5(4) . 1_455 no
O3W K5 O2W 145.0(4) . . no
N21 K6 K11B 54.5(3) 1_554 3_655 no
N31 K6 K11B 105.3(3) 3_656 3_655 no
N31 K6 N21 151.9(4) 3_656 1_554 no
N31 K6 N51 78.3(4) 3_656 . no
N31 K6 O1W 87.3(4) 3_656 3_655 no
N31 K6 O1W 76.3(3) 3_656 . no
N51 K6 K11B 49.5(3) . 3_655 no
N51 K6 N21 96.6(4) . 1_554 no
O1W K6 K11B 56.7(3) 3_655 3_655 no
O1W K6 K11B 126.7(3) . 3_655 no
O1W K6 N21 65.6(3) 3_655 1_554 no
O1W K6 N21 99.6(3) . 1_554 no
O1W K6 N51 95.4(3) 3_655 . no
O1W K6 N51 151.4(4) . . no
O1W K6 O1W 70.5(3) 3_655 . no
O7W K6 K11B 154.4(3) . 3_655 no
O7W K6 N21 133.0(4) . 1_554 no
O7W K6 N31 74.1(3) . 3_656 no
O7W K6 N51 106.8(4) . . no
O7W K6 O1W 146.9(4) . 3_655 no
O7W K6 O1W 78.5(3) . . no
N31 K7 K9 47.0(2) . . no
N41 K7 K9 54.3(4) 1_456 . no
N41 K7 N31 89.4(4) 1_456 . no
N41 K7 N51 148.6(4) 1_456 3_656 no
N41 K7 O5W 70.5(4) 1_456 1_556 no
N51 K7 K9 98.2(3) 3_656 . no
N51 K7 N31 78.3(4) 3_656 . no
O3W K7 K9 147.6(3) . . no
O3W K7 N31 101.6(3) . . no
O3W K7 N41 132.0(4) . 1_456 no
O3W K7 N51 79.1(3) . 3_656 no
O3W K7 O5W 153.4(4) . 1_556 no
O5W K7 K9 53.1(3) 1_556 . no
O5W K7 N31 91.3(4) 1_556 . no
O5W K7 N51 80.9(4) 1_556 3_656 no
N32 K8 O1C 123.4(4) . . no
N31 K9 K7 48.1(2) . . no
O4W K9 K7 145.9(3) . . no
O4W K9 N31 134.1(4) . . no
N32 K10 N12 151.3(4) 3_656 . no
N32 K10 N52 83.8(4) 3_656 . no
N52 K10 N12 118.2(4) . . no
O6W K10 N12 72.0(4) . . no
O6W K10 N32 81.5(4) . 3_656 no
O6W K10 N52 118.2(5) . . no
O6W K10 O7W 127.2(5) . . no
O7W K10 N12 117.2(4) . . no
O7W K10 N32 70.8(3) . 3_656 no
O7W K10 N52 102.7(4) . . no
K3 K11A K4 68.0(1) 3_556 3_556 no
Te3 K11A K3 118.2(2) 3_656 3_556 no
Te3 K11A K4 121.3(2) 3_656 3_556 no
N33 K11A K3 49.5(3) 3_556 3_556 no
N33 K11A K4 47.9(3) 3_556 3_556 no
N33 K11A Te3 163.9(3) 3_556 3_656 no
O2C K11A K3 143.8(3) . 3_556 no
O2C K11A K4 126.3(3) . 3_556 no
O2C K11A Te3 84.5(3) . 3_656 no
O2C K11A N33 111.4(4) . 3_556 no
O2C K11A O8W 71.6(5) . 3_656 no
O8W K11A K3 126.4(5) 3_656 3_556 no
O8W K11A K4 59.4(5) 3_656 3_556 no
O8W K11A Te3 98.3(5) 3_656 3_656 no
O8W K11A N33 85.5(5) 3_656 3_556 no
O9WA K11A K3 70.5(6) . 3_556 no
O9WA K11A K4 136.1(6) . 3_556 no
O9WA K11A Te3 90.7(6) . 3_656 no
O9WA K11A N33 93.4(6) . 3_556 no
O9WA K11A O2C 82.2(7) . . no
O9WA K11A O8W 151.2(9) . 3_656 no
N51 K11B K6 49.1(3) 3_655 3_655 no
O9WB K11B K6 146.9(8) . 3_655 no
O9WB K11B N51 125.7(8) . 3_655 no
Nb2 Nb1 Nb3 60.16(4) . . yes
Nb2 Nb1 Nb3 60.16(4) . 4_565 yes
Nb3 Nb1 Nb3 59.73(5) . 4_565 yes
Te2 Nb1 Nb2 104.61(5) . . yes
Te2 Nb1 Nb3 55.83(3) . . yes
Te2 Nb1 Nb3 55.83(3) . 4_565 yes
Te2 Nb1 Te3 107.61(4) . 4_565 no
Te2 Nb1 Te3 107.61(4) . . no
Te3 Nb1 Nb2 55.86(3) 4_565 . yes
Te3 Nb1 Nb2 55.86(3) . . yes
Te3 Nb1 Nb3 104.04(5) 4_565 . yes
Te3 Nb1 Nb3 55.60(3) . . yes
Te3 Nb1 Nb3 55.60(3) 4_565 4_565 yes
Te3 Nb1 Nb3 104.04(5) . 4_565 yes
Te3 Nb1 Te3 108.35(6) 4_565 . no
O1 Nb1 Nb2 36.3(3) . . no
O1 Nb1 Nb3 34.8(2) . . no
O1 Nb1 Nb3 34.8(2) . 4_565 no
O1 Nb1 Te2 68.4(3) . . no
O1 Nb1 Te3 69.3(2) . 4_565 no
O1 Nb1 Te3 69.3(2) . . no
O1 Nb1 C11 130.9(6) . . no
O1 Nb1 C12 129.0(4) . . no
O1 Nb1 C12 129.0(4) . 4_565 no
C11 Nb1 Nb2 94.6(4) . . yes
C11 Nb1 Nb3 138.4(3) . . yes
C11 Nb1 Nb3 138.4(3) . 4_565 yes
C11 Nb1 Te2 160.8(4) . . no
C11 Nb1 Te3 83.1(3) . 4_565 no
C11 Nb1 Te3 83.1(3) . . no
C11 Nb1 C12 83.8(5) . . no
C11 Nb1 C12 83.8(5) . 4_565 no
C12 Nb1 Nb2 138.1(3) . . yes
C12 Nb1 Nb2 138.1(3) 4_565 . yes
C12 Nb1 Nb3 94.2(3) . . yes
C12 Nb1 Nb3 137.5(3) 4_565 . yes
C12 Nb1 Nb3 137.5(3) . 4_565 yes
C12 Nb1 Nb3 94.2(3) 4_565 4_565 yes
C12 Nb1 Te2 81.9(3) . . no
C12 Nb1 Te2 81.9(3) 4_565 . no
C12 Nb1 Te3 161.8(3) . 4_565 no
C12 Nb1 Te3 82.5(3) 4_565 4_565 no
C12 Nb1 Te3 82.5(3) . . no
C12 Nb1 Te3 161.8(3) 4_565 . no
C12 Nb1 C12 83.6(6) . 4_565 no
Nb1 Nb2 Nb3 60.01(4) . . yes
Nb1 Nb2 Nb3 60.01(4) . 4_565 yes
Nb3 Nb2 Nb3 59.64(5) . 4_565 yes
Te1 Nb2 Nb1 104.07(5) . . yes
Te1 Nb2 Nb3 55.51(3) . . yes
Te1 Nb2 Nb3 55.51(3) . 4_565 yes
Te3 Nb2 Nb1 56.00(3) 4_565 . yes
Te3 Nb2 Nb1 56.00(3) . . yes
Te3 Nb2 Nb3 104.03(5) 4_565 . yes
Te3 Nb2 Nb3 55.58(3) . . yes
Te3 Nb2 Nb3 55.58(3) 4_565 4_565 yes
Te3 Nb2 Nb3 104.03(5) . 4_565 yes
Te3 Nb2 Te1 107.31(4) 4_565 . no
Te3 Nb2 Te1 107.31(4) . . no
Te3 Nb2 Te3 108.62(6) 4_565 . no
O1 Nb2 Nb1 36.2(3) . . no
O1 Nb2 Nb3 34.7(2) . . no
O1 Nb2 Nb3 34.7(2) . 4_565 no
O1 Nb2 Te1 67.8(3) . . no
O1 Nb2 Te3 69.4(2) . 4_565 no
O1 Nb2 Te3 69.4(2) . . no
O1 Nb2 C21 130.0(4) . 4_565 no
O1 Nb2 C21 130.0(4) . . no
O1 Nb2 C22 129.5(6) . . no
C21 Nb2 Nb1 138.7(3) 4_565 . yes
C21 Nb2 Nb1 138.7(3) . . yes
C21 Nb2 Nb3 138.3(3) 4_565 . yes
C21 Nb2 Nb3 95.3(3) . . yes
C21 Nb2 Nb3 95.3(3) 4_565 4_565 yes
C21 Nb2 Nb3 138.3(3) . 4_565 yes
C21 Nb2 Te1 83.0(3) 4_565 . no
C21 Nb2 Te1 83.0(3) . . no
C21 Nb2 Te3 82.9(3) 4_565 4_565 no
C21 Nb2 Te3 160.6(3) . 4_565 no
C21 Nb2 Te3 160.6(3) 4_565 . no
C21 Nb2 Te3 82.9(3) . . no
C21 Nb2 C21 82.2(6) 4_565 . no
C21 Nb2 C22 84.0(5) 4_565 . no
C21 Nb2 C22 84.0(5) . . no
C22 Nb2 Nb1 93.3(5) . . yes
C22 Nb2 Nb3 137.4(3) . . yes
C22 Nb2 Nb3 137.4(3) . 4_565 yes
C22 Nb2 Te1 162.6(5) . . no
C22 Nb2 Te3 82.3(3) . 4_565 no
C22 Nb2 Te3 82.3(3) . . no
Nb1 Nb3 Nb2 59.83(4) . . yes
Nb3 Nb3 Nb1 60.13(2) 4_565 . yes
Nb3 Nb3 Nb2 60.18(2) 4_565 . yes
Te1 Nb3 Nb1 104.23(4) . . yes
Te1 Nb3 Nb2 55.89(4) . . yes
Te1 Nb3 Nb3 55.82(2) . 4_565 yes
Te1 Nb3 Te2 108.25(4) . . no
Te1 Nb3 Te3 107.91(4) . . no
Te2 Nb3 Nb1 55.40(4) . . yes
Te2 Nb3 Nb2 104.01(4) . . yes
Te2 Nb3 Nb3 55.87(2) . 4_565 yes
Te2 Nb3 Te3 107.59(4) . . no
Te3 Nb3 Nb1 56.00(3) . . yes
Te3 Nb3 Nb2 55.84(3) . . yes
Te3 Nb3 Nb3 104.69(3) . 4_565 yes
O1 Nb3 Nb1 35.7(3) . . no
O1 Nb3 Nb2 35.6(3) . . no
O1 Nb3 Nb3 34.7(3) . 4_565 no
O1 Nb3 Te1 68.6(3) . . no
O1 Nb3 Te2 68.5(3) . . no
O1 Nb3 Te3 70.0(3) . . no
O1 Nb3 C31 131.8(4) . . no
O1 Nb3 C32 130.4(5) . . no
O1 Nb3 C33 129.0(4) . . no
C31 Nb3 Nb1 140.2(3) . . yes
C31 Nb3 Nb2 96.2(3) . . yes
C31 Nb3 Nb3 138.1(3) . 4_565 yes
C31 Nb3 Te1 82.3(3) . . no
C31 Nb3 Te2 159.7(3) . . no
C31 Nb3 Te3 84.4(3) . . no
C31 Nb3 C33 82.1(4) . . no
C32 Nb3 Nb1 94.8(3) . . yes
C32 Nb3 Nb2 138.7(3) . . yes
C32 Nb3 Nb3 137.7(3) . 4_565 yes
C32 Nb3 Te1 161.0(3) . . no
C32 Nb3 Te2 81.9(3) . . no
C32 Nb3 Te3 83.2(3) . . no
C32 Nb3 C31 83.5(5) . . no
C32 Nb3 C33 82.0(4) . . no
C33 Nb3 Nb1 137.2(3) . . yes
C33 Nb3 Nb2 139.1(3) . . yes
C33 Nb3 Nb3 94.3(3) . 4_565 yes
C33 Nb3 Te1 83.6(3) . . no
C33 Nb3 Te2 82.0(3) . . no
C33 Nb3 Te3 161.0(3) . . no
Nb2 Te1 K3 163.21(9) . . no
Nb3 Te1 K3 97.74(8) . . no
Nb3 Te1 K3 97.74(7) 4_565 . no
Nb3 Te1 Nb2 68.61(4) . . no
Nb3 Te1 Nb2 68.61(4) 4_565 . no
Nb3 Te1 Nb3 68.36(5) . 4_565 no
Nb1 Te2 Nb3 68.77(4) . 4_565 no
Nb1 Te2 Nb3 68.77(4) . . no
Nb3 Te2 Nb3 68.26(5) 4_565 . no
Nb1 Te3 K11A 99.8(1) . 3_656 no
Nb2 Te3 K11A 104.1(1) . 3_656 no
Nb2 Te3 Nb1 68.14(4) . . no
Nb3 Te3 K11A 167.6(1) . 3_656 no
Nb3 Te3 Nb1 68.39(4) . . no
Nb3 Te3 Nb2 68.57(4) . . no
Nb1 O1 Nb2 107.5(5) . . yes
Nb3 O1 Nb1 109.6(4) . . yes
Nb3 O1 Nb1 109.6(4) 4_565 . yes
Nb3 O1 Nb2 109.7(4) . . yes
Nb3 O1 Nb2 109.7(4) 4_565 . yes
Nb3 O1 Nb3 110.7(6) . 4_565 yes
N11 C11 Nb1 180(2) . . no
C11 N11 K4 170(2) . 1_655 no
N12 C12 Nb1 176(1) . . no
K1 N12 K10 105.1(3) . . no
C12 N12 K1 93(1) . . no
C12 N12 K10 146(1) . . no
N21 C21 Nb2 176(1) . . no
K2 N21 K6 103.6(4) 1_556 1_556 no
C21 N21 K2 93.5(9) . 1_556 no
C21 N21 K6 161(1) . 1_556 no
N22 C22 Nb2 179(2) . . no
C22 N22 K3 179(2) . 1_655 no
N31 C31 Nb3 178(1) . . no
K6 N31 K7 100.9(4) 3_656 . no
K6 N31 K9 107.9(4) 3_656 . no
K9 N31 K7 84.9(3) . . no
C31 N31 K6 134(1) . 3_656 no
C31 N31 K7 108(1) . . no
C31 N31 K9 110(1) . . no
N32 C32 Nb3 178(1) . . no
K10 N32 K8 104.0(4) 3_656 . no
C32 N32 K8 113(1) . . no
C32 N32 K10 139(1) . 3_656 no
N33 C33 Nb3 179(1) . . no
K3 N33 K4 95.7(4) . . no
K11A N33 K3 82.8(3) 3_556 . no
K11A N33 K4 86.2(3) 3_556 . no
C33 N33 K3 101.1(9) . . no
C33 N33 K4 102.1(9) . . no
C33 N33 K11A 170(1) . 3_556 no
Nb5 Nb4 Nb5 59.98(5) . 4_565 yes
Nb6 Nb4 Nb5 60.08(4) . . yes
Nb6 Nb4 Nb5 60.08(4) . 4_565 yes
Te4 Nb4 Nb5 104.42(5) 4_565 . yes
Te4 Nb4 Nb5 55.97(3) . . yes
Te4 Nb4 Nb5 55.97(3) 4_565 4_565 yes
Te4 Nb4 Nb5 104.42(5) . 4_565 yes
Te4 Nb4 Nb6 55.87(3) 4_565 . yes
Te4 Nb4 Nb6 55.87(3) . . yes
Te4 Nb4 Te4 107.98(6) 4_565 . no
Te6 Nb4 Nb5 55.91(4) . . yes
Te6 Nb4 Nb5 55.91(4) . 4_565 yes
Te6 Nb4 Nb6 104.51(6) . . yes
Te6 Nb4 Te4 108.11(4) . 4_565 no
Te6 Nb4 Te4 108.11(4) . . no
O2 Nb4 Nb5 35.4(2) . . no
O2 Nb4 Nb5 35.4(2) . 4_565 no
O2 Nb4 Nb6 35.1(3) . . no
O2 Nb4 Te4 69.1(2) . 4_565 no
O2 Nb4 Te4 69.1(2) . . no
O2 Nb4 Te6 69.4(4) . . no
O2 Nb4 C41 132.0(3) . . no
O2 Nb4 C41 132.0(3) . 4_565 no
O2 Nb4 C42 131.3(6) . . no
C41 Nb4 Nb5 96.6(3) . . yes
C41 Nb4 Nb5 139.7(3) 4_565 . yes
C41 Nb4 Nb5 139.7(3) . 4_565 yes
C41 Nb4 Nb5 96.6(3) 4_565 4_565 yes
C41 Nb4 Nb6 139.2(3) . . yes
C41 Nb4 Nb6 139.2(3) 4_565 . yes
C41 Nb4 Te4 159.0(3) . 4_565 no
C41 Nb4 Te4 83.5(3) 4_565 4_565 no
C41 Nb4 Te4 83.5(3) . . no
C41 Nb4 Te4 159.0(3) 4_565 . no
C41 Nb4 Te6 83.9(3) . . no
C41 Nb4 Te6 83.9(3) 4_565 . no
C41 Nb4 C41 80.7(6) . 4_565 no
C42 Nb4 Nb5 139.3(3) . . yes
C42 Nb4 Nb5 139.3(3) . 4_565 yes
C42 Nb4 Nb6 96.2(4) . . yes
C42 Nb4 Te4 83.4(2) . 4_565 no
C42 Nb4 Te4 83.4(2) . . no
C42 Nb4 Te6 159.3(4) . . no
C42 Nb4 C41 80.4(5) . . no
C42 Nb4 C41 80.4(5) . 4_565 no
Nb5 Nb5 Nb4 60.01(2) 4_565 . yes
Nb6 Nb5 Nb4 59.74(4) . . yes
Nb6 Nb5 Nb5 59.98(2) . 4_565 yes
Te4 Nb5 Nb4 55.73(3) . . yes
Te4 Nb5 Nb5 104.25(3) . 4_565 yes
Te4 Nb5 Nb6 55.67(3) . . yes
Te4 Nb5 Te5 107.73(4) . . yes
Te5 Nb5 Nb4 104.24(4) . . yes
Te5 Nb5 Nb5 55.92(2) . 4_565 yes
Te5 Nb5 Nb6 55.86(4) . . yes
Te6 Nb5 Nb4 55.65(4) . . yes
Te6 Nb5 Nb5 55.85(2) . 4_565 yes
Te6 Nb5 Nb6 104.02(4) . . yes
Te6 Nb5 Te4 107.64(4) . . no
Te6 Nb5 Te5 108.21(4) . . no
O2 Nb5 Nb4 35.7(3) . . no
O2 Nb5 Nb5 35.3(3) . 4_565 no
O2 Nb5 Nb6 34.7(3) . . no
O2 Nb5 Te4 69.0(3) . . no
O2 Nb5 Te5 68.6(3) . . no
O2 Nb5 Te6 69.3(3) . . no
O2 Nb5 C51 131.2(5) . . no
O2 Nb5 C52 129.8(4) . . no
O2 Nb5 C53 129.9(5) . . no
C51 Nb5 Nb4 95.6(3) . . yes
C51 Nb5 Nb5 137.7(3) . 4_565 yes
C51 Nb5 Nb6 139.7(3) . . yes
C51 Nb5 Te4 84.3(3) . . no
C51 Nb5 Te5 160.1(3) . . no
C51 Nb5 Te6 81.9(3) . . no
C51 Nb5 C52 83.9(5) . . no
C51 Nb5 C53 82.4(5) . . no
C52 Nb5 Nb4 139.0(3) . . yes
C52 Nb5 Nb5 137.7(3) . 4_565 yes
C52 Nb5 Nb6 95.1(3) . . yes
C52 Nb5 Te4 83.5(3) . . no
C52 Nb5 Te5 82.0(3) . . no
C52 Nb5 Te6 160.9(3) . . no
C53 Nb5 Nb4 139.2(4) . . yes
C53 Nb5 Nb5 94.7(4) . 4_565 yes
C53 Nb5 Nb6 137.5(3) . . yes
C53 Nb5 Te4 161.0(4) . . no
C53 Nb5 Te5 81.9(3) . . no
C53 Nb5 Te6 83.9(3) . . no
C53 Nb5 C52 81.6(5) . . no
Nb4 Nb6 Nb5 60.18(4) . . yes
Nb4 Nb6 Nb5 60.18(4) . 4_565 yes
Nb5 Nb6 Nb5 60.05(5) . 4_565 yes
Te4 Nb6 Nb4 56.00(3) 4_565 . yes
Te4 Nb6 Nb4 56.00(3) . . yes
Te4 Nb6 Nb5 104.60(5) 4_565 . yes
Te4 Nb6 Nb5 56.04(3) . . yes
Te4 Nb6 Nb5 56.04(3) 4_565 4_565 yes
Te4 Nb6 Nb5 104.60(5) . 4_565 yes
Te4 Nb6 Te4 108.22(6) 4_565 . no
Te4 Nb6 Te5 108.19(4) 4_565 . no
Te4 Nb6 Te5 108.19(4) . . no
Te5 Nb6 Nb4 104.70(6) . . yes
Te5 Nb6 Nb5 55.98(4) . . yes
Te5 Nb6 Nb5 55.98(3) . 4_565 yes
O2 Nb6 Nb4 35.8(4) . . no
O2 Nb6 Nb5 35.1(2) . . no
O2 Nb6 Nb5 35.1(2) . 4_565 no
O2 Nb6 Te4 69.5(2) . 4_565 no
O2 Nb6 Te4 69.5(2) . . no
O2 Nb6 Te5 68.9(4) . . no
O2 Nb6 C61 130.8(4) . 4_565 no
O2 Nb6 C61 130.8(4) . . no
O2 Nb6 C62 133.6(7) . . no
C61 Nb6 Nb4 139.5(3) 4_565 . yes
C61 Nb6 Nb4 139.5(3) . . yes
C61 Nb6 Nb5 138.3(4) 4_565 . yes
C61 Nb6 Nb5 95.7(3) . . yes
C61 Nb6 Nb5 95.7(3) 4_565 4_565 yes
C61 Nb6 Nb5 138.3(4) . 4_565 yes
C61 Nb6 Te4 83.7(3) 4_565 4_565 no
C61 Nb6 Te4 159.7(3) . 4_565 no
C61 Nb6 Te4 159.7(3) 4_565 . no
C61 Nb6 Te4 83.7(3) . . no
C61 Nb6 Te5 82.5(3) 4_565 . no
C61 Nb6 Te5 82.5(3) . . no
C61 Nb6 C61 80.6(6) 4_565 . no
C62 Nb6 Nb4 97.8(6) . . yes
C62 Nb6 Nb5 140.3(3) . . yes
C62 Nb6 Nb5 140.3(3) . 4_565 yes
C62 Nb6 Te4 84.4(3) . 4_565 no
C62 Nb6 Te4 84.4(3) . . no
C62 Nb6 Te5 157.5(6) . . no
C62 Nb6 C61 80.4(5) . 4_565 no
C62 Nb6 C61 80.4(5) . . no
Nb4 Te4 Nb5 68.30(4) . . no
Nb6 Te4 Nb4 68.13(4) . . no
Nb6 Te4 Nb5 68.29(4) . . no
Nb5 Te5 Nb5 68.15(5) . 4_565 no
Nb6 Te5 Nb5 68.16(4) . . no
Nb6 Te5 Nb5 68.16(4) . 4_565 no
Nb4 Te6 Nb5 68.44(4) . 4_565 no
Nb4 Te6 Nb5 68.44(4) . . no
Nb5 Te6 Nb5 68.30(5) 4_565 . no
Nb5 O2 Nb4 109.0(4) . . yes
Nb5 O2 Nb4 109.0(4) 4_565 . yes
Nb5 O2 Nb5 109.5(6) . 4_565 yes
Nb6 O2 Nb4 109.0(6) . . yes
Nb6 O2 Nb5 110.2(4) . . yes
Nb6 O2 Nb5 110.2(4) . 4_565 yes
N41 C41 Nb4 174(1) . . no
K7 N41 K3 112.0(5) 1_654 1_654 no
C41 N41 K3 95(1) . 1_654 no
C41 N41 K7 153(1) . 1_654 no
N42 C42 Nb4 176(2) . . no
C42 N42 K2 163(1) . 1_655 no
N51 C51 Nb5 177(1) . . no
K6 N51 K11B 81.4(4) . 3_655 no
K7 N51 K6 102.0(4) 3_656 . no
K7 N51 K11B 117.3(5) 3_656 3_655 no
C51 N51 K6 105(1) . . no
C51 N51 K7 127(1) . 3_656 no
C51 N51 K11B 111(1) . 3_655 no
N52 C52 Nb5 178(1) . . no
K10 N52 K5 97.3(4) . 3_656 no
C52 N52 K5 142(1) . 3_656 no
C52 N52 K10 106(1) . . no
N53 C53 Nb5 179(1) . . no
K1 N53 K2 91.8(4) . . no
C53 N53 K1 104(1) . . no
C53 N53 K2 102(1) . . no
N61 C61 Nb6 178(1) . . no
C61 N61 K5 161(1) . 1_655 no
N62 C62 Nb6 177(2) . . no
C62 N62 K1 177(2) . 1_655 no
O1C C1C O2C 120(2) . . yes
O3C C1C O1C 122(2) . . yes
O3C C1C O2C 118(2) . . yes
C1C O1C K8 125(1) . . no
C1C O2C K11A 121(1) . . no
K6 O1W K6 109.5(3) 3_655 . no
K7 O3W K5 130.2(4) . . no
K10 O7W K6 129.1(5) . . no

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              24.99
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    2.028
# The largest peaks lie very close to Te and Nb atoms
_refine_diff_density_min   -1.487
_refine_diff_density_rms    0.238


#=END