#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323095
loop_
_publ_author_name
'Paola B. Arimondo'
'Fausto Calderazzo'
'Ralph Hiemeyer'
'Cäcilia Maichle-Mössmer'
'Fabio Marchetti'
'Guido Pampaloni'
'Joachim Strähle'
_publ_contact_author
;
        Guido Pampaloni
        Dipartimento di Chimica e Chimica Industriale
        Universita' di Pisa
        Via Risorgimento, 35
        56126 Pisa
        Italy
;
_publ_contact_author_email       pampa@dcci.unipi.it
_publ_contact_author_fax         '050 20237'
_publ_contact_author_phone       '050 918221'
_publ_section_title
;
 Synthesis and Crystal Structure of a Self-Assembled, Octanuclear
 Oxo-Tantalum(V) Derivative Containing the First Example of a Transition
 Metal M8(μ-O)12 Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5507
_journal_page_last               5511
_journal_paper_doi               10.1021/ic980408l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'Ta8 (*mu*2-O)12 (O2CN(C2H5)2)16'
_chemical_formula_sum            'C80 H160 N16 O44 Ta8'
_chemical_formula_weight         1748.92
_chemical_name_systematic
; 
 Hexadeca-N,N-diethylcarbamate-dodeca*mu*2-oxo-octatantalum(V) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.53(4)
_cell_angle_beta                 107.51(5)
_cell_angle_gamma                118.80(3)
_cell_formula_units_Z            1
_cell_length_a                   15.440(3)
_cell_length_b                   15.7109(10)
_cell_length_c                   16.090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2971(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius CAD 4'
_diffrn_measurement_method       *omega*-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K*alpha*
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14376
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          '0.3 mm'
_exptl_crystal_size_mid          '0.2 mm'
_exptl_crystal_size_min          '0.2 mm'
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.203
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+13.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                10132
_reflns_number_total             12921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980408l.cif
_cod_data_source_block           tanca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+13.4220P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+13.4220P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2971.4(7)
_cod_database_code               4323095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.257303(19) 0.094418(19) 0.107242(17) 0.02290(6) Uani 1 d . . .
Ta2 Ta 0.127316(19) 0.220340(18) 0.170769(17) 0.02276(6) Uani 1 d . . .
Ta3 Ta -0.10092(2) -0.027361(19) 0.145002(17) 0.02474(7) Uani 1 d . . .
Ta4 Ta 0.02998(2) -0.153249(19) 0.082090(18) 0.02401(7) Uani 1 d . . .
O1 O 0.2327(3) 0.1977(3) 0.1559(3) 0.0242(9) Uani 1 d . . .
O2 O 0.0084(3) 0.0747(3) 0.1202(3) 0.0221(8) Uani 1 d . . .
O3 O -0.0587(3) -0.1214(3) 0.1235(3) 0.0281(9) Uani 1 d . . .
O4 O 0.1124(3) -0.0202(3) 0.0765(3) 0.0239(9) Uani 1 d . . .
O5 O 0.2173(3) 0.0918(3) -0.0165(3) 0.0264(9) Uani 1 d . . .
O6 O 0.0735(3) 0.2283(3) 0.0500(3) 0.0274(9) Uani 1 d . . .
O11 O 0.2817(4) -0.0231(3) 0.0651(4) 0.0335(10) Uani 1 d . . .
O12 O 0.1417(4) -0.1759(4) 0.0541(4) 0.0367(11) Uani 1 d . . .
C10 C 0.2353(5) -0.1201(6) 0.0535(5) 0.0374(16) Uani 1 d . . .
N1 N 0.2855(6) -0.1656(5) 0.0427(7) 0.061(2) Uani 1 d . . .
C11 C 0.3867(9) -0.1114(9) 0.0276(11) 0.087(4) Uani 1 d . . .
H11A H 0.3825 -0.1626 -0.0215 0.104 Uiso 1 calc R . .
H11B H 0.3910 -0.0560 0.0072 0.104 Uiso 1 calc R . .
C12 C 0.4867(11) -0.0641(11) 0.1197(11) 0.116(5) Uani 1 d . . .
H12A H 0.5525 -0.0290 0.1117 0.173 Uiso 1 calc R . .
H12B H 0.4819 -0.1195 0.1392 0.173 Uiso 1 calc R . .
H12C H 0.4903 -0.0134 0.1678 0.173 Uiso 1 calc R . .
C13 C 0.2412(8) -0.2761(8) 0.0435(8) 0.061(2) Uani 1 d . . .
H13A H 0.3028 -0.2798 0.0754 0.074 Uiso 1 calc R . .
H13B H 0.1971 -0.2897 0.0776 0.074 Uiso 1 calc R . .
C14 C 0.1726(13) -0.3548(10) -0.0555(10) 0.116(5) Uani 1 d . . .
H14A H 0.1438 -0.4249 -0.0569 0.174 Uiso 1 calc R . .
H14B H 0.2171 -0.3408 -0.0885 0.174 Uiso 1 calc R . .
H14C H 0.1119 -0.3507 -0.0862 0.174 Uiso 1 calc R . .
O21 O 0.3025(4) 0.0800(4) 0.2384(3) 0.0338(11) Uani 1 d . . .
O22 O 0.1572(4) -0.0714(4) 0.2251(3) 0.0379(12) Uani 1 d . . .
C20 C 0.2596(5) 0.0094(5) 0.2687(5) 0.0308(14) Uani 1 d . . .
N2 N 0.3246(5) 0.0218(5) 0.3542(4) 0.0376(14) Uani 1 d . . .
C21 C 0.4423(6) 0.1091(7) 0.4073(5) 0.0467(19) Uani 1 d . . .
H21A H 0.4651 0.1304 0.4753 0.056 Uiso 1 calc R . .
H21B H 0.4539 0.1696 0.3929 0.056 Uiso 1 calc R . .
C22 C 0.5136(9) 0.0790(11) 0.3837(9) 0.087(4) Uani 1 d . . .
H22A H 0.5905 0.1387 0.4202 0.131 Uiso 1 calc R . .
H22B H 0.4924 0.0592 0.3167 0.131 Uiso 1 calc R . .
H22C H 0.5035 0.0199 0.3990 0.131 Uiso 1 calc R . .
C23 C 0.2790(7) -0.0585(7) 0.3934(6) 0.049(2) Uani 1 d . . .
H23A H 0.3367 -0.0654 0.4283 0.059 Uiso 1 calc R . .
H23B H 0.2184 -0.1272 0.3409 0.059 Uiso 1 calc R . .
C24 C 0.2373(12) -0.0282(10) 0.4584(10) 0.099(5) Uani 1 d . . .
H24A H 0.2087 -0.0817 0.4822 0.149 Uiso 1 calc R . .
H24B H 0.1791 -0.0226 0.4236 0.149 Uiso 1 calc R . .
H24C H 0.2974 0.0392 0.5110 0.149 Uiso 1 calc R . .
O31 O 0.1706(4) 0.2081(4) 0.3012(3) 0.0361(11) Uani 1 d . . .
O32 O 0.0211(4) 0.0604(4) 0.2873(3) 0.0363(11) Uani 1 d . . .
C30 C 0.1159(5) 0.1507(5) 0.3380(4) 0.0300(14) Uani 1 d . . .
N3 N 0.1619(5) 0.1858(5) 0.4321(4) 0.0351(13) Uani 1 d . . .
C31 C 0.2690(6) 0.2907(6) 0.4920(5) 0.0419(17) Uani 1 d . . .
H31A H 0.2703 0.3226 0.5510 0.050 Uiso 1 calc R . .
H31B H 0.2765 0.3370 0.4587 0.050 Uiso 1 calc R . .
C32 C 0.3670(8) 0.2820(9) 0.5155(9) 0.081(3) Uani 1 d . . .
H32A H 0.4355 0.3517 0.5546 0.121 Uiso 1 calc R . .
H32B H 0.3667 0.2516 0.4573 0.121 Uiso 1 calc R . .
H32C H 0.3605 0.2372 0.5495 0.121 Uiso 1 calc R . .
C33 C 0.1035(7) 0.1248(6) 0.4792(5) 0.0434(18) Uani 1 d . . .
H33A H 0.1579 0.1337 0.5363 0.052 Uiso 1 calc R . .
H33B H 0.0541 0.0497 0.4364 0.052 Uiso 1 calc R . .
C34 C 0.0376(11) 0.1585(10) 0.5059(9) 0.085(4) Uani 1 d . . .
H34A H 0.0015 0.1165 0.5362 0.127 Uiso 1 calc R . .
H34B H -0.0176 0.1484 0.4495 0.127 Uiso 1 calc R . .
H34C H 0.0862 0.2324 0.5494 0.127 Uiso 1 calc R . .
O41 O 0.0187(4) 0.2454(4) 0.2070(3) 0.0349(11) Uani 1 d . . .
O42 O -0.1334(4) 0.0869(4) 0.1764(4) 0.0363(11) Uani 1 d . . .
C40 C -0.0751(5) 0.1882(5) 0.2083(4) 0.0287(13) Uani 1 d . . .
N4 N -0.1124(5) 0.2399(5) 0.2447(4) 0.0332(12) Uani 1 d . . .
C41 C -0.0421(7) 0.3555(6) 0.2924(6) 0.0451(18) Uani 1 d . . .
H41A H -0.0889 0.3803 0.2912 0.054 Uiso 1 calc R . .
H41B H -0.0025 0.3842 0.2573 0.054 Uiso 1 calc R . .
C42 C 0.0423(10) 0.3982(8) 0.3959(7) 0.081(3) Uani 1 d . . .
H42A H 0.0864 0.4746 0.4238 0.122 Uiso 1 calc R . .
H42B H 0.0900 0.3752 0.3976 0.122 Uiso 1 calc R . .
H42C H 0.0036 0.3714 0.4315 0.122 Uiso 1 calc R . .
C43 C -0.2213(6) 0.1777(7) 0.2425(6) 0.0469(19) Uani 1 d . . .
H43A H -0.2707 0.1127 0.1842 0.056 Uiso 1 calc R . .
H43B H -0.2527 0.2184 0.2401 0.056 Uiso 1 calc R . .
C44 C -0.2190(9) 0.1488(11) 0.3248(9) 0.093(4) Uani 1 d . . .
H44A H -0.2932 0.1084 0.3178 0.140 Uiso 1 calc R . .
H44B H -0.1721 0.2125 0.3830 0.140 Uiso 1 calc R . .
H44C H -0.1901 0.1067 0.3270 0.140 Uiso 1 calc R . .
O51 O 0.4176(3) 0.1996(4) 0.1609(3) 0.0325(10) Uani 1 d . . .
O52 O 0.5685(5) 0.2016(6) 0.2061(6) 0.091(3) Uani 1 d . . .
C50 C 0.5206(6) 0.2392(6) 0.2232(6) 0.0445(19) Uani 1 d . . .
N5 N 0.5673(6) 0.3242(6) 0.3035(6) 0.065(2) Uani 1 d . . .
C51 C 0.5106(10) 0.4040(14) 0.2991(11) 0.136(8) Uani 1 d . . .
H51A H 0.5654 0.4805 0.3254 0.163 Uiso 1 calc R . .
H51B H 0.4475 0.3775 0.2389 0.163 Uiso 1 calc R . .
C52 C 0.4878(18) 0.3683(16) 0.3561(16) 0.227(17) Uani 1 d . . .
H52A H 0.4497 0.3933 0.3784 0.341 Uiso 1 calc R . .
H52B H 0.5552 0.3917 0.4094 0.341 Uiso 1 calc R . .
H52C H 0.4406 0.2918 0.3254 0.341 Uiso 1 calc R . .
C53 C 0.6835(8) 0.3761(10) 0.3768(7) 0.079(3) Uani 1 d . . .
H53A H 0.6953 0.4153 0.4387 0.095 Uiso 1 calc R . .
H53B H 0.6965 0.3224 0.3818 0.095 Uiso 1 calc R . .
C54 C 0.7613(9) 0.4495(11) 0.3489(9) 0.100(5) Uani 1 d . . .
H54A H 0.8366 0.4832 0.3960 0.149 Uiso 1 calc R . .
H54B H 0.7484 0.5028 0.3446 0.149 Uiso 1 calc R . .
H54C H 0.7496 0.4102 0.2879 0.149 Uiso 1 calc R . .
O61 O 0.2316(4) 0.3749(3) 0.2423(3) 0.0296(10) Uani 1 d . . .
O62 O 0.3065(7) 0.4877(5) 0.3924(4) 0.072(2) Uani 1 d . . .
C60 C 0.2630(6) 0.4651(5) 0.3088(5) 0.0384(16) Uani 1 d . . .
N6 N 0.2428(7) 0.5263(5) 0.2713(5) 0.059(2) Uani 1 d . . .
C61 C 0.1606(14) 0.4853(10) 0.1639(10) 0.095(5) Uani 1 d . . .
H61A H 0.0993 0.4107 0.1383 0.113 Uiso 1 calc R . .
H61B H 0.1308 0.5269 0.1565 0.113 Uiso 1 calc R . .
C62 C 0.2229(12) 0.4986(11) 0.1230(14) 0.137(7) Uani 1 d . . .
H62A H 0.1798 0.4756 0.0558 0.206 Uiso 1 calc R . .
H62B H 0.2521 0.4575 0.1322 0.206 Uiso 1 calc R . .
H62C H 0.2833 0.5727 0.1504 0.206 Uiso 1 calc R . .
C63 C 0.2724(10) 0.6274(7) 0.3346(8) 0.076(3) Uani 1 d . . .
H63A H 0.2051 0.6244 0.3200 0.091 Uiso 1 calc R . .
H63B H 0.3023 0.6351 0.4001 0.091 Uiso 1 calc R . .
C64 C 0.3532(10) 0.7214(8) 0.3279(8) 0.092(4) Uani 1 d . . .
H64A H 0.3679 0.7839 0.3715 0.138 Uiso 1 calc R . .
H64B H 0.3237 0.7158 0.2638 0.138 Uiso 1 calc R . .
H64C H 0.4211 0.7265 0.3440 0.138 Uiso 1 calc R . .
O71 O -0.2050(4) -0.1081(4) 0.1888(3) 0.0355(11) Uani 1 d . . .
O72 O -0.2270(7) -0.1213(8) 0.3168(5) 0.108(3) Uani 1 d . . .
C70 C -0.2663(7) -0.1502(7) 0.2301(6) 0.052(2) Uani 1 d . . .
N7 N -0.3733(6) -0.2245(8) 0.1700(6) 0.081(3) Uani 1 d . . .
C71 C -0.4214(9) -0.2506(11) 0.0649(9) 0.097(5) Uani 1 d . . .
H71A H -0.4992 -0.2766 0.0403 0.116 Uiso 1 calc R . .
H71B H -0.3824 -0.1860 0.0556 0.116 Uiso 1 calc R . .
C72 C -0.4138(18) -0.3271(13) 0.0133(15) 0.181(10) Uani 1 d . . .
H72A H -0.4455 -0.3410 -0.0533 0.271 Uiso 1 calc R . .
H72B H -0.4537 -0.3917 0.0211 0.271 Uiso 1 calc R . .
H72C H -0.3369 -0.3011 0.0364 0.271 Uiso 1 calc R . .
C73 C -0.4489(10) -0.2754(11) 0.2100(10) 0.095(4) Uani 1 d . . .
H73A H -0.4204 -0.2252 0.2738 0.114 Uiso 1 calc R . .
H73B H -0.5216 -0.2930 0.1708 0.114 Uiso 1 calc R . .
C74 C -0.4608(16) -0.3703(14) 0.2147(13) 0.153(8) Uani 1 d . . .
H74A H -0.5107 -0.4005 0.2409 0.229 Uiso 1 calc R . .
H74B H -0.3894 -0.3532 0.2546 0.229 Uiso 1 calc R . .
H74C H -0.4904 -0.4210 0.1515 0.229 Uiso 1 calc R . .
O81 O -0.0164(4) -0.2775(3) 0.1126(3) 0.0323(10) Uani 1 d . . .
O82 O 0.0942(5) -0.3247(5) 0.1814(5) 0.0548(15) Uani 1 d . . .
C80 C 0.0162(6) -0.3179(5) 0.1715(5) 0.0322(14) Uani 1 d . . .
N8 N -0.0451(6) -0.3517(6) 0.2163(5) 0.0537(18) Uani 1 d . . .
C81 C -0.1352(10) -0.3370(11) 0.2083(9) 0.084(4) Uani 1 d . . .
H81A H -0.1178 -0.2745 0.1954 0.100 Uiso 1 calc R . .
H81B H -0.1371 -0.3241 0.2690 0.100 Uiso 1 calc R . .
C82 C -0.2473(11) -0.4306(15) 0.1315(12) 0.135(7) Uani 1 d . . .
H82A H -0.3019 -0.4167 0.1296 0.202 Uiso 1 calc R . .
H82B H -0.2659 -0.4925 0.1445 0.202 Uiso 1 calc R . .
H82C H -0.2465 -0.4428 0.0709 0.202 Uiso 1 calc R . .
C83 C -0.0239(8) -0.4060(8) 0.2746(7) 0.058(2) Uani 1 d . . .
H83A H 0.0079 -0.4391 0.2505 0.069 Uiso 1 calc R . .
H83B H -0.0942 -0.4621 0.2681 0.069 Uiso 1 calc R . .
C84 C 0.0554(11) -0.3316(9) 0.3810(7) 0.079(3) Uani 1 d . . .
H84A H 0.0662 -0.3719 0.4154 0.118 Uiso 1 calc R . .
H84B H 0.0237 -0.2999 0.4059 0.118 Uiso 1 calc R . .
H84C H 0.1258 -0.2767 0.3881 0.118 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O5 Ta1 O4 94.69(19) . . ?
O5 Ta1 O1 95.47(18) . . ?
O4 Ta1 O1 91.96(18) . . ?
O5 Ta1 O51 97.3(2) . . ?
O4 Ta1 O51 166.15(18) . . ?
O1 Ta1 O51 93.68(19) . . ?
O5 Ta1 O11 89.86(19) . . ?
O4 Ta1 O11 85.29(18) . . ?
O1 Ta1 O11 174.20(18) . . ?
O51 Ta1 O11 87.90(19) . . ?
O5 Ta1 O21 172.42(19) . . ?
O4 Ta1 O21 83.88(18) . . ?
O1 Ta1 O21 92.02(18) . . ?
O51 Ta1 O21 83.29(19) . . ?
O11 Ta1 O21 82.6(2) . . ?
O2 Ta2 O1 96.41(17) . . ?
O2 Ta2 O6 92.07(19) . . ?
O1 Ta2 O6 96.49(18) . . ?
O2 Ta2 O61 165.41(18) . . ?
O1 Ta2 O61 96.17(18) . . ?
O6 Ta2 O61 93.84(19) . . ?
O2 Ta2 O31 85.26(19) . . ?
O1 Ta2 O31 88.87(19) . . ?
O6 Ta2 O31 174.25(18) . . ?
O61 Ta2 O31 87.6(2) . . ?
O2 Ta2 O41 83.58(18) . . ?
O1 Ta2 O41 171.71(18) . . ?
O6 Ta2 O41 91.79(19) . . ?
O61 Ta2 O41 82.90(18) . . ?
O31 Ta2 O41 82.9(2) . . ?
O3 Ta3 O2 92.94(18) . . ?
O3 Ta3 O5 96.03(19) . 2 ?
O2 Ta3 O5 93.20(18) . 2 ?
O3 Ta3 O71 95.4(2) . . ?
O2 Ta3 O71 169.27(19) . . ?
O5 Ta3 O71 92.59(19) 2 . ?
O3 Ta3 O32 92.5(2) . . ?
O2 Ta3 O32 85.05(18) . . ?
O5 Ta3 O32 171.35(19) 2 . ?
O71 Ta3 O32 87.88(19) . . ?
O3 Ta3 O42 175.19(18) . . ?
O2 Ta3 O42 83.93(18) . . ?
O5 Ta3 O42 87.81(19) 2 . ?
O71 Ta3 O42 87.3(2) . . ?
O32 Ta3 O42 83.6(2) . . ?
O4 Ta4 O6 95.41(18) . 2 ?
O4 Ta4 O3 93.86(18) . . ?
O6 Ta4 O3 96.30(19) 2 . ?
O4 Ta4 O81 164.90(18) . . ?
O6 Ta4 O81 96.86(19) 2 . ?
O3 Ta4 O81 93.51(19) . . ?
O4 Ta4 O12 84.57(18) . . ?
O6 Ta4 O12 90.6(2) 2 . ?
O3 Ta4 O12 173.00(19) . . ?
O81 Ta4 O12 86.52(19) . . ?
O4 Ta4 O22 83.56(18) . . ?
O6 Ta4 O22 173.9(2) 2 . ?
O3 Ta4 O22 89.8(2) . . ?
O81 Ta4 O22 83.30(19) . . ?
O12 Ta4 O22 83.3(2) . . ?
Ta2 O1 Ta1 145.9(2) . . ?
Ta2 O2 Ta3 143.4(2) . . ?
Ta3 O3 Ta4 147.1(2) . . ?
Ta4 O4 Ta1 144.2(2) . . ?
Ta1 O5 Ta3 147.3(2) . 2 ?
Ta4 O6 Ta2 147.0(2) 2 . ?
C10 O11 Ta1 135.9(5) . . ?
C10 O12 Ta4 138.2(4) . . ?
O11 C10 O12 123.3(6) . . ?
O11 C10 N1 119.2(6) . . ?
O12 C10 N1 117.4(6) . . ?
C10 N1 C11 120.6(7) . . ?
C10 N1 C13 120.7(7) . . ?
C11 N1 C13 118.7(7) . . ?
C12 C11 N1 108.1(12) . . ?
C14 C13 N1 107.8(9) . . ?
C20 O21 Ta1 136.1(4) . . ?
C20 O22 Ta4 134.4(4) . . ?
O21 C20 O22 124.5(6) . . ?
O21 C20 N2 118.0(6) . . ?
O22 C20 N2 117.4(6) . . ?
C20 N2 C21 121.2(6) . . ?
C20 N2 C23 120.4(6) . . ?
C21 N2 C23 118.2(6) . . ?
N2 C21 C22 112.2(8) . . ?
N2 C23 C24 111.9(8) . . ?
C30 O31 Ta2 134.6(4) . . ?
C30 O32 Ta3 137.9(4) . . ?
O32 C30 O31 122.8(6) . . ?
O32 C30 N3 119.1(6) . . ?
O31 C30 N3 118.0(6) . . ?
C30 N3 C31 120.2(6) . . ?
C30 N3 C33 121.0(6) . . ?
C31 N3 C33 118.7(6) . . ?
N3 C31 C32 111.5(7) . . ?
N3 C33 C34 112.9(7) . . ?
C40 O41 Ta2 137.3(4) . . ?
C40 O42 Ta3 134.4(4) . . ?
O42 C40 O41 123.9(6) . . ?
O42 C40 N4 118.9(6) . . ?
O41 C40 N4 117.2(6) . . ?
C40 N4 C41 120.3(6) . . ?
C40 N4 C43 118.9(6) . . ?
C41 N4 C43 120.6(6) . . ?
N4 C41 C42 113.0(7) . . ?
N4 C43 C44 114.8(7) . . ?
C50 O51 Ta1 149.3(5) . . ?
O52 C50 O51 121.1(8) . . ?
O52 C50 N5 123.2(7) . . ?
O51 C50 N5 115.7(7) . . ?
C50 N5 C53 119.8(8) . . ?
C50 N5 C51 117.2(7) . . ?
C53 N5 C51 118.5(8) . . ?
C52 C51 N5 77(2) . . ?
C54 C53 N5 109.1(9) . . ?
C60 O61 Ta2 149.2(5) . . ?
O62 C60 N6 124.6(7) . . ?
O62 C60 O61 122.2(7) . . ?
N6 C60 O61 113.1(6) . . ?
C60 N6 C63 119.6(7) . . ?
C60 N6 C61 124.0(7) . . ?
C63 N6 C61 114.3(8) . . ?
C62 C61 N6 102.7(15) . . ?
C64 C63 N6 114.8(10) . . ?
C70 O71 Ta3 171.7(5) . . ?
O72 C70 O71 122.1(8) . . ?
O72 C70 N7 123.6(8) . . ?
O71 C70 N7 114.3(7) . . ?
C70 N7 C73 118.2(9) . . ?
C70 N7 C71 122.4(7) . . ?
C73 N7 C71 119.1(9) . . ?
C72 C71 N7 112.6(15) . . ?
C74 C73 N7 112.6(13) . . ?
C80 O81 Ta4 145.2(4) . . ?
O82 C80 N8 123.1(6) . . ?
O82 C80 O81 122.7(6) . . ?
N8 C80 O81 114.2(6) . . ?
C80 N8 C83 118.7(7) . . ?
C80 N8 C81 122.5(7) . . ?
C83 N8 C81 118.8(7) . . ?
N8 C81 C82 113.1(11) . . ?
N8 C83 C84 113.4(8) . . ?
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 O5 1.884(4) . ?
Ta1 O4 1.895(4) . ?
Ta1 O1 1.912(4) . ?
Ta1 O51 1.951(4) . ?
Ta1 O11 2.083(4) . ?
Ta1 O21 2.110(4) . ?
Ta2 O2 1.892(4) . ?
Ta2 O1 1.894(4) . ?
Ta2 O6 1.926(4) . ?
Ta2 O61 1.953(4) . ?
Ta2 O31 2.080(5) . ?
Ta2 O41 2.106(5) . ?
Ta3 O3 1.893(4) . ?
Ta3 O2 1.906(4) . ?
Ta3 O5 1.924(5) 2 ?
Ta3 O71 1.939(4) . ?
Ta3 O32 2.081(5) . ?
Ta3 O42 2.095(5) . ?
Ta4 O4 1.892(4) . ?
Ta4 O6 1.897(5) 2 ?
Ta4 O3 1.910(4) . ?
Ta4 O81 1.953(4) . ?
Ta4 O12 2.073(5) . ?
Ta4 O22 2.114(5) . ?
O5 Ta3 1.924(5) 2 ?
O6 Ta4 1.897(5) 2 ?
O11 C10 1.274(8) . ?
O12 C10 1.284(8) . ?
C10 N1 1.308(9) . ?
N1 C11 1.501(12) . ?
N1 C13 1.534(11) . ?
C11 C12 1.487(18) . ?
C13 C14 1.457(15) . ?
O21 C20 1.268(8) . ?
O22 C20 1.284(8) . ?
C20 N2 1.346(8) . ?
N2 C21 1.452(9) . ?
N2 C23 1.487(9) . ?
C21 C22 1.505(13) . ?
C23 C24 1.495(13) . ?
O31 C30 1.288(8) . ?
O32 C30 1.281(8) . ?
C30 N3 1.319(8) . ?
N3 C31 1.470(9) . ?
N3 C33 1.475(9) . ?
C31 C32 1.526(12) . ?
C33 C34 1.480(12) . ?
O41 C40 1.296(8) . ?
O42 C40 1.272(8) . ?
C40 N4 1.341(8) . ?
N4 C41 1.452(9) . ?
N4 C43 1.467(9) . ?
C41 C42 1.526(13) . ?
C43 C44 1.478(13) . ?
O51 C50 1.325(8) . ?
O52 C50 1.204(9) . ?
C50 N5 1.340(10) . ?
N5 C53 1.486(11) . ?
N5 C51 1.84(2) . ?
C51 C52 1.22(2) . ?
C53 C54 1.474(16) . ?
O61 C60 1.345(8) . ?
O62 C60 1.193(9) . ?
C60 N6 1.339(10) . ?
N6 C63 1.463(11) . ?
N6 C61 1.568(16) . ?
C61 C62 1.282(19) . ?
C63 C64 1.456(15) . ?
O71 C70 1.314(9) . ?
O72 C70 1.222(10) . ?
C70 N7 1.326(11) . ?
N7 C73 1.474(12) . ?
N7 C71 1.501(14) . ?
C71 C72 1.40(2) . ?
C73 C74 1.43(2) . ?
O81 C80 1.346(7) . ?
O82 C80 1.226(8) . ?
C80 N8 1.334(9) . ?
N8 C83 1.455(10) . ?
N8 C81 1.489(12) . ?
C81 C82 1.490(19) . ?
C83 C84 1.535(14) . ?
