# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
#TrackingRef '- archive.cif'

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2012-02-21
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Babaryk, Artem A.'
_publ_contact_author_address     
;
Inorganic Chemistry Department
Faculty of Chemistry
Taras Shevchenko National University of Kyiv
Volodymyrska 64, s.
01601 Kyiv, Ukraine
;
_publ_contact_author_email       babaryk@bigmir.net
_publ_contact_author_fax         38(044)2393288
_publ_contact_author_phone       .

# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Oxford Diffraction (2006). CrysAlisPro.
Oxford Diffraction Ltd, Abingdon, England.

DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.

PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

;
loop_
_publ_author_name
A.Babaryk
I.Odynets
N.Slobodyanik
V.Baumer
S.Khainakov

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_new
_database_code_depnum_ccdc_archive 'CCDC 874352'
#TrackingRef '- archive.cif'

_audit_creation_date             2012-02-21T12:57:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'B K5 O34 P4 Ta8'
_chemical_formula_structural     'K5 (Ta8 O14) (B P4 O20)'
_chemical_formula_weight         2321.79

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   13.8436(5)
_cell_length_b                   6.4099(2)
_cell_length_c                   20.5475(8)
_cell_angle_alpha                90
_cell_angle_beta                 125.007(2)
_cell_angle_gamma                90
_cell_volume                     1493.44(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    10356
_cell_measurement_theta_min      2.9760
_cell_measurement_theta_max      40.8784

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    5.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    30.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_T_max  0.095

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_number            3432
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3432
_reflns_number_gt                2832
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0000P)^2^+0.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3432
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.4

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.16808(3) 0.98368(5) 0.06079(2) 0.01833(9) Uani 1 1 d . . .
Ta2 Ta 0.24565(3) 0.99438(5) 0.271218(19) 0.01618(9) Uani 1 1 d . . .
Ta3 Ta 0.54044(3) 0.76502(5) 0.354723(18) 0.01453(9) Uani 1 1 d . . .
Ta4 Ta 0.75480(3) 0.77027(5) 0.568372(19) 0.01712(9) Uani 1 1 d . . .
P1 P 0 0.1485(5) 0.25 0.0161(6) Uani 1 2 d S . .
P2 P 0.2196(2) 0.4952(4) 0.05137(16) 0.0151(5) Uani 0.75 1 d P . .
B2 B 0.2196(2) 0.4952(4) 0.05137(16) 0.0151(5) Uani 0.25 1 d P . .
P3 P 0.3053(2) 0.4954(3) 0.32002(14) 0.0102(4) Uani 0.75 1 d P . .
B3 B 0.3053(2) 0.4954(3) 0.32002(14) 0.0102(4) Uani 0.25 1 d P . .
O1 O 0 0 0 0.0188(17) Uani 1 2 d S . .
O2 O 0.1880(5) -0.0161(8) 0.1628(3) 0.0173(11) Uani 1 1 d . . .
O3 O 0.3452(5) -0.0326(8) 0.1235(3) 0.0161(11) Uani 1 1 d . . .
O4 O 0.1755(5) -0.0506(9) -0.0320(3) 0.0175(11) Uani 1 1 d . . .
O5 O 0.1734(5) 0.2909(8) 0.0562(4) 0.0198(12) Uani 1 1 d . . .
O6 O 0.1562(5) 0.6719(8) 0.0625(3) 0.0163(11) Uani 1 1 d . . .
O7 O 0.4122(5) -0.0379(8) 0.3190(3) 0.0137(11) Uani 1 1 d . . .
O8 O 0.2783(5) 0.0308(8) 0.3785(3) 0.0147(11) Uani 1 1 d . . .
O9 O 0.0741(5) 0.0102(8) 0.2340(3) 0.0161(11) Uani 1 1 d . . .
O10 O 0.2524(5) 0.3066(8) 0.2660(3) 0.0149(11) Uani 1 1 d . . .
O11 O 0.2291(5) 0.6858(8) 0.2742(3) 0.0156(11) Uani 1 1 d . . .
O12 O 0.6038(5) 0.7827(9) 0.4710(3) 0.0155(11) Uani 1 1 d . . .
O13 O 0.4299(5) 0.5279(8) 0.3431(3) 0.0177(12) Uani 1 1 d . . .
O14 O 0.6495(5) 0.5112(8) 0.3868(3) 0.0163(11) Uani 1 1 d . . .
O15 O 0.5 0.7120(12) 0.25 0.0175(16) Uani 1 2 d S . .
O16 O 0.6893(5) 0.5381(9) 0.6042(4) 0.0195(12) Uani 1 1 d . . .
O17 O 0.8014(5) 0.5152(8) 0.5302(4) 0.0184(12) Uani 1 1 d . . .
O18 O 0.9178(5) 0.7133(9) 0.6769(4) 0.0194(12) Uani 1 1 d . . .
K1 K 0.5 0.2661(4) 0.25 0.0371(7) Uani 1 2 d S . .
K2 K 0.5764(3) 0.2512(4) 0.48007(18) 0.0564(8) Uani 1 1 d . . .
K3A K 1.0106(5) 0.3447(11) 0.6316(3) 0.0535(15) Uani 0.5 1 d P . .
K3B K 1.0463(10) 0.465(2) 0.6311(6) 0.0535(15) Uani 0.3 1 d P . .
K3C K 1.0484(14) 0.557(3) 0.6198(10) 0.0535(15) Uani 0.2 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
Ta1 0.01345(16) 0.02445(18) 0.01466(17) 0.00061(13) 0.00664(14) 0.00221(13)
Ta2 0.01250(15) 0.02082(16) 0.01367(17) 0.00032(12) 0.00661(14) 0.00160(12)
Ta3 0.01352(15) 0.01590(15) 0.01127(16) -0.00085(12) 0.00541(13) -0.00046(12)
Ta4 0.01470(16) 0.01946(16) 0.01338(17) -0.00058(13) 0.00581(14) 0.00110(13)
P1 0.0109(12) 0.0195(13) 0.0155(14) 0 0.0062(12) 0
P2 0.0123(11) 0.0121(11) 0.0155(12) 0.0001(9) 0.0048(10) -0.0006(9)
B2 0.0123(11) 0.0121(11) 0.0155(12) 0.0001(9) 0.0048(10) -0.0006(9)
P3 0.0093(10) 0.0089(10) 0.0116(11) 0.0003(8) 0.0056(10) -0.0005(8)
B3 0.0093(10) 0.0089(10) 0.0116(11) 0.0003(8) 0.0056(10) -0.0005(8)
O1 0.021(4) 0.012(3) 0.022(4) -0.005(3) 0.011(4) -0.005(3)
O2 0.018(3) 0.021(3) 0.010(3) -0.002(2) 0.006(2) 0.003(2)
O3 0.016(3) 0.015(2) 0.015(3) 0.000(2) 0.008(2) 0.004(2)
O4 0.016(3) 0.020(3) 0.012(3) 0.002(2) 0.005(2) 0.002(2)
O5 0.019(3) 0.013(2) 0.024(3) 0.000(2) 0.011(3) 0.003(2)
O6 0.016(3) 0.013(2) 0.019(3) -0.001(2) 0.010(2) 0.003(2)
O7 0.010(2) 0.009(2) 0.020(3) 0.001(2) 0.008(2) 0.000(2)
O8 0.016(3) 0.019(3) 0.006(2) 0.000(2) 0.004(2) 0.003(2)
O9 0.011(2) 0.022(3) 0.010(3) -0.004(2) 0.003(2) 0.000(2)
O10 0.017(3) 0.010(2) 0.017(3) -0.001(2) 0.009(2) 0.000(2)
O11 0.017(3) 0.014(2) 0.015(3) 0.000(2) 0.008(2) -0.001(2)
O12 0.011(2) 0.021(3) 0.011(3) 0.002(2) 0.005(2) 0.000(2)
O13 0.011(2) 0.014(2) 0.020(3) -0.001(2) 0.004(2) -0.001(2)
O14 0.013(3) 0.018(3) 0.016(3) 0.002(2) 0.007(2) 0.002(2)
O15 0.021(4) 0.020(4) 0.008(4) 0 0.007(3) 0
O16 0.021(3) 0.015(2) 0.020(3) -0.003(2) 0.011(3) -0.009(2)
O17 0.025(3) 0.016(3) 0.019(3) -0.001(2) 0.015(3) -0.001(2)
O18 0.013(3) 0.026(3) 0.018(3) -0.002(2) 0.008(2) 0.001(2)
K1 0.052(2) 0.0202(12) 0.0236(15) 0 0.0125(15) 0
K2 0.0688(19) 0.0393(13) 0.0385(15) 0.0015(11) 0.0176(14) 0.0033(13)
K3A 0.039(2) 0.063(4) 0.040(2) 0.009(3) 0.011(2) 0.027(3)
K3B 0.039(2) 0.063(4) 0.040(2) 0.009(3) 0.011(2) 0.027(3)
K3C 0.039(2) 0.063(4) 0.040(2) 0.009(3) 0.011(2) 0.027(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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

Ta1 O1 1.9106(3) 1_565 ?
Ta1 O2 1.951(5) 1_565 ?
Ta1 O5 1.975(5) 1_565 ?
Ta1 O4 1.980(6) 1_565 ?
Ta1 O6 2.007(5) . ?
Ta1 O3 2.015(6) 1_565 ?
Ta2 O2 1.888(5) 1_565 ?
Ta2 O7 1.930(5) 1_565 ?
Ta2 O8 1.994(5) 1_565 ?
Ta2 O11 1.996(5) . ?
Ta2 O10 2.009(5) 1_565 ?
Ta2 O9 2.038(5) 1_565 ?
Ta3 O3 1.891(5) 2_665 ?
Ta3 O15 1.9175(14) . ?
Ta3 O7 1.947(5) 1_565 ?
Ta3 O12 2.021(5) . ?
Ta3 O14 2.054(5) . ?
Ta3 O13 2.072(5) . ?
Ta4 O12 1.893(5) . ?
Ta4 O8 1.898(5) 3_666 ?
Ta4 O4 1.906(6) 2_665 ?
Ta4 O17 2.070(5) . ?
Ta4 O16 2.084(6) . ?
Ta4 O18 2.103(6) . ?
P1 O9 1.527(6) . ?
P1 O9 1.527(6) 2 ?
P1 O18 1.541(6) 4_465 ?
P1 O18 1.541(6) 3_666 ?
P2 O5 1.485(6) . ?
P2 O14 1.505(6) 2_655 ?
P2 O6 1.529(6) . ?
P2 O17 1.533(6) 2_655 ?
P3 O10 1.517(6) . ?
P3 O13 1.517(6) . ?
P3 O16 1.531(6) 3_666 ?
P3 O11 1.533(6) . ?
K1 O3 2.936(6) . ?
K1 O7 3.043(6) . ?
K1 O13 3.091(6) . ?
K1 O14 2.825(6) . ?
K1 O15 2.858(9) . ?
K1 O14 2.825(6) 2_655 ?
K1 O3 2.936(6) 2_655 ?
K1 O7 3.043(6) 2_655 ?
K1 O13 3.091(6) 2_655 ?
K2 O8 3.008(6) 3_656 ?
K2 O12 3.046(6) 1_545 ?
K2 O12 3.188(6) 3_666 ?
K2 O16 3.324(7) 3_666 ?
K2 O3 3.416(7) 2_655 ?
K2 O7 3.305(6) . ?
K2 O13 2.937(6) . ?
K2 O14 3.114(6) . ?
K2 O16 2.784(6) . ?
K2 O17 3.153(7) . ?
K3A O11 2.758(8) 4_666 ?
K3A O9 2.873(9) 4_656 ?
K3A O2 3.013(8) 4_656 ?
K3A O6 3.062(9) 4_666 ?
K3A O5 3.196(9) 2_655 ?
K3A O4 3.346(9) 2_655 ?
K3A O17 2.645(8) . ?
K3A O18 3.078(8) . ?
K3B O17 2.798(12) . ?
K3B O18 2.916(12) . ?
K3B O11 2.730(11) 4_666 ?
K3B O6 2.745(12) 4_666 ?
K3B O10 2.981(14) 4_666 ?
K3B O5 3.320(16) 4_666 ?
K3B O2 3.331(12) 4_656 ?
K3C O6 2.791(17) 4_666 ?
K3C O10 2.834(18) 4_666 ?
K3C O5 2.874(19) 4_666 ?
K3C O17 2.816(18) . ?
K3C O18 2.843(17) . ?
K3C O11 3.105(17) 4_666 ?
K3C O6 3.229(17) 2_655 ?
K3C O2 3.35(2) 4_666 ?
K3A K3B 0.920(14) . ?
K3A K3C 1.526(19) . ?
K3B K3C 0.639(19) . ?

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 Ta1 O2 94.08(17) 1_565 1_565 ?
O1 Ta1 O5 88.80(17) 1_565 1_565 ?
O2 Ta1 O5 93.7(2) 1_565 1_565 ?
O1 Ta1 O4 95.33(16) 1_565 1_565 ?
O2 Ta1 O4 168.9(2) 1_565 1_565 ?
O5 Ta1 O4 92.3(2) 1_565 1_565 ?
O1 Ta1 O6 89.12(16) 1_565 . ?
O2 Ta1 O6 86.8(2) 1_565 . ?
O5 Ta1 O6 177.9(2) 1_565 . ?
O4 Ta1 O6 87.5(2) 1_565 . ?
O1 Ta1 O3 179.20(16) 1_565 1_565 ?
O2 Ta1 O3 86.7(2) 1_565 1_565 ?
O5 Ta1 O3 91.0(2) 1_565 1_565 ?
O4 Ta1 O3 83.9(2) 1_565 1_565 ?
O6 Ta1 O3 91.1(2) . 1_565 ?
O2 Ta2 O7 99.7(2) 1_565 1_565 ?
O2 Ta2 O8 169.5(2) 1_565 1_565 ?
O7 Ta2 O8 90.2(2) 1_565 1_565 ?
O2 Ta2 O11 91.3(2) 1_565 . ?
O7 Ta2 O11 90.2(2) 1_565 . ?
O8 Ta2 O11 92.2(2) 1_565 . ?
O2 Ta2 O10 88.5(2) 1_565 1_565 ?
O7 Ta2 O10 93.2(2) 1_565 1_565 ?
O8 Ta2 O10 87.4(2) 1_565 1_565 ?
O11 Ta2 O10 176.6(2) . 1_565 ?
O2 Ta2 O9 86.9(2) 1_565 1_565 ?
O7 Ta2 O9 172.4(2) 1_565 1_565 ?
O8 Ta2 O9 83.4(2) 1_565 1_565 ?
O11 Ta2 O9 86.0(2) . 1_565 ?
O10 Ta2 O9 90.6(2) 1_565 1_565 ?
O3 Ta3 O15 93.0(2) 2_665 . ?
O3 Ta3 O7 95.9(2) 2_665 1_565 ?
O15 Ta3 O7 94.3(2) . 1_565 ?
O3 Ta3 O12 86.9(2) 2_665 . ?
O15 Ta3 O12 170.3(2) . . ?
O7 Ta3 O12 95.3(2) 1_565 . ?
O3 Ta3 O14 96.1(2) 2_665 . ?
O15 Ta3 O14 84.7(2) . . ?
O7 Ta3 O14 168.0(2) 1_565 . ?
O12 Ta3 O14 85.7(2) . . ?
O3 Ta3 O13 173.5(2) 2_665 . ?
O15 Ta3 O13 91.2(2) . . ?
O7 Ta3 O13 88.8(2) 1_565 . ?
O12 Ta3 O13 88.2(2) . . ?
O14 Ta3 O13 79.3(2) . . ?
O12 Ta4 O8 95.4(2) . 3_666 ?
O12 Ta4 O4 93.5(2) . 2_665 ?
O8 Ta4 O4 99.5(2) 3_666 2_665 ?
O12 Ta4 O17 91.6(2) . . ?
O8 Ta4 O17 168.3(2) 3_666 . ?
O4 Ta4 O17 89.4(2) 2_665 . ?
O12 Ta4 O16 87.9(2) . . ?
O8 Ta4 O16 88.8(2) 3_666 . ?
O4 Ta4 O16 171.4(2) 2_665 . ?
O17 Ta4 O16 82.1(2) . . ?
O12 Ta4 O18 172.2(2) . . ?
O8 Ta4 O18 88.5(2) 3_666 . ?
O4 Ta4 O18 92.5(2) 2_665 . ?
O17 Ta4 O18 83.5(2) . . ?
O16 Ta4 O18 85.5(2) . . ?
O9 P1 O9 109.0(4) . 2 ?
O9 P1 O18 109.6(3) . 4_465 ?
O9 P1 O18 109.4(3) 2 4_465 ?
O9 P1 O18 109.4(3) . 3_666 ?
O9 P1 O18 109.6(3) 2 3_666 ?
O18 P1 O18 109.8(5) 4_465 3_666 ?
O5 P2 O14 111.1(3) . 2_655 ?
O5 P2 O6 109.7(3) . . ?
O14 P2 O6 109.9(3) 2_655 . ?
O5 P2 O17 109.1(3) . 2_655 ?
O14 P2 O17 107.4(3) 2_655 2_655 ?
O6 P2 O17 109.6(3) . 2_655 ?
O10 P3 O13 108.9(3) . . ?
O10 P3 O16 110.7(3) . 3_666 ?
O13 P3 O16 108.5(3) . 3_666 ?
O10 P3 O11 108.2(3) . . ?
O13 P3 O11 110.0(3) . . ?
O16 P3 O11 110.5(3) 3_666 . ?
Ta1 O1 Ta1 180 1_545 3_565 ?
Ta2 O2 Ta1 166.3(3) 1_545 1_545 ?
Ta3 O3 Ta1 137.2(3) 2_645 1_545 ?
Ta4 O4 Ta1 139.6(3) 2_645 1_545 ?
Ta2 O7 Ta3 145.7(3) 1_545 1_545 ?
Ta4 O8 Ta2 137.6(3) 3_666 1_545 ?
Ta4 O12 Ta3 135.6(3) . . ?
Ta3 O15 Ta3 159.6(5) 2_655 . ?

# END of CIF