#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114404.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_4114404
loop_
_publ_author_name
'Hiroyuki Kawaguchi'
'Tsukasa Matsuo'
_publ_contact_author_address
;
    Coordination Chemistry Laboratories, Institute for Molecular Science,
    Myodaiji, Okazaki 444-8585 Japan
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_name        ' Hiroyuki Kawaguchi'
_publ_section_title
;
 Aryl-Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14254
_journal_page_last               14255
_journal_paper_doi               10.1021/ja037551k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C83 H111 Li O8 Ta2 '
_chemical_formula_sum            'C83 H111 Li O8 Ta2'
_chemical_formula_weight         1605.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.175(5)
_cell_angle_beta                 82.109(6)
_cell_angle_gamma                86.360(5)
_cell_formula_units_Z            2
_cell_length_a                   12.480(3)
_cell_length_b                   12.884(3)
_cell_length_c                   24.519(6)
_cell_measurement_reflns_used    13355
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3855.3(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9467
_diffrn_measured_fraction_theta_max 0.9484
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30172
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     917
_refine_ls_number_reflns         16787
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[2.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                14085
_reflns_number_total             16787
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja037551ksi20030918_054532_2.cif
_cod_data_source_block           '_[Ta(bit-tBu-L)]2(H)3Li(thf)2toluene'
_cod_original_cell_volume        3855.5(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C83 H111 Li O8 Ta2 '
_cod_database_code               4114404
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
Ta(1) Ta 0.18630(1) 0.04992(1) 0.23267(1) 0.01763(4) Uani 1.00 d .
Ta(2) Ta 0.03477(1) 0.17030(1) 0.30400(1) 0.01695(4) Uani 1.00 d .
O(1) O 0.2967(2) 0.1358(2) 0.1852(1) 0.0224(6) Uani 1.00 d .
O(2) O 0.0916(2) -0.0740(2) 0.2343(1) 0.0239(7) Uani 1.00 d .
O(3) O 0.2863(2) -0.0429(2) 0.2737(1) 0.0224(6) Uani 1.00 d .
O(4) O 0.1008(2) 0.2629(2) 0.3460(1) 0.0217(6) Uani 1.00 d .
O(5) O -0.0917(2) 0.0760(2) 0.3100(1) 0.0245(7) Uani 1.00 d .
O(6) O -0.0452(2) 0.2854(2) 0.2641(1) 0.0216(6) Uani 1.00 d .
O(7) O -0.1494(2) -0.0739(3) 0.2260(1) 0.0487(9) Uani 1.00 d .
O(8) O -0.0695(3) -0.1826(3) 0.3359(1) 0.050(1) Uani 1.00 d .
C(1) C 0.2843(3) 0.1871(3) 0.1330(2) 0.0228(9) Uani 1.00 d .
C(2) C 0.3508(3) 0.2673(3) 0.1056(2) 0.0257(10) Uani 1.00 d .
C(3) C 0.3229(3) 0.3157(3) 0.0543(2) 0.030(1) Uani 1.00 d .
C(4) C 0.2345(3) 0.2896(3) 0.0309(2) 0.034(1) Uani 1.00 d .
C(5) C 0.1713(3) 0.2085(3) 0.0596(2) 0.0281(10) Uani 1.00 d .
C(6) C 0.1958(3) 0.1572(3) 0.1107(2) 0.0230(9) Uani 1.00 d .
C(7) C 0.1352(3) 0.0700(3) 0.1463(1) 0.0236(9) Uani 1.00 d .
C(8) C 0.1673(3) -0.1088(3) 0.1940(2) 0.0231(9) Uani 1.00 d .
C(9) C 0.1901(3) -0.0363(3) 0.1447(2) 0.0232(9) Uani 1.00 d .
C(10) C 0.2734(3) -0.0633(3) 0.1041(2) 0.0280(10) Uani 1.00 d .
C(11) C 0.3325(3) -0.1585(3) 0.1115(2) 0.029(1) Uani 1.00 d .
C(12) C 0.3123(3) -0.2235(3) 0.1627(2) 0.0284(10) Uani 1.00 d .
C(13) C 0.2340(3) -0.1995(3) 0.2046(2) 0.0249(9) Uani 1.00 d .
C(14) C 0.2323(3) -0.2548(3) 0.2635(2) 0.0275(10) Uani 1.00 d .
C(15) C 0.3505(3) -0.1242(3) 0.2944(1) 0.0191(8) Uani 1.00 d .
C(16) C 0.3307(3) -0.2281(3) 0.2885(2) 0.0222(9) Uani 1.00 d .
C(17) C 0.4034(3) -0.3088(3) 0.3065(2) 0.0284(10) Uani 1.00 d .
C(18) C 0.4923(3) -0.2901(3) 0.3311(2) 0.028(1) Uani 1.00 d .
C(19) C 0.5052(3) -0.1882(3) 0.3402(2) 0.0249(9) Uani 1.00 d .
C(20) C 0.4359(3) -0.1033(3) 0.3234(2) 0.0226(9) Uani 1.00 d .
C(21) C 0.4452(3) 0.3016(3) 0.1316(2) 0.030(1) Uani 1.00 d .
C(22) C 0.5260(3) 0.2076(4) 0.1432(2) 0.039(1) Uani 1.00 d .
C(23) C 0.5080(4) 0.3898(4) 0.0934(2) 0.049(1) Uani 1.00 d .
C(24) C 0.3990(4) 0.3434(4) 0.1862(2) 0.041(1) Uani 1.00 d .
C(25) C 0.2071(4) 0.3475(4) -0.0245(2) 0.053(2) Uani 1.00 d .
C(26) C 0.4247(3) -0.1884(3) 0.0679(2) 0.034(1) Uani 1.00 d .
C(27) C 0.5321(3) -0.1618(4) 0.0850(2) 0.054(1) Uani 1.00 d .
C(28) C 0.4270(5) -0.3072(4) 0.0650(2) 0.060(2) Uani 1.00 d .
C(29) C 0.4149(4) -0.1286(4) 0.0096(2) 0.052(1) Uani 1.00 d .
C(30) C 0.5715(4) -0.3787(3) 0.3496(2) 0.046(1) Uani 1.00 d .
C(31) C 0.4464(3) 0.0060(3) 0.3389(2) 0.0259(10) Uani 1.00 d .
C(32) C 0.5386(3) 0.0077(3) 0.3745(2) 0.035(1) Uani 1.00 d .
C(33) C 0.3422(3) 0.0373(3) 0.3739(2) 0.035(1) Uani 1.00 d .
C(34) C 0.4702(3) 0.0876(3) 0.2866(2) 0.032(1) Uani 1.00 d .
C(35) C 0.1364(3) 0.2276(3) 0.3964(1) 0.0208(9) Uani 1.00 d .
C(36) C 0.2112(3) 0.2810(3) 0.4185(1) 0.0217(9) Uani 1.00 d .
C(37) C 0.2453(3) 0.2309(3) 0.4678(2) 0.0265(10) Uani 1.00 d .
C(38) C 0.2104(3) 0.1340(3) 0.4951(2) 0.0265(10) Uani 1.00 d .
C(39) C 0.1347(3) 0.0842(3) 0.4726(2) 0.0232(9) Uani 1.00 d .
C(40) C 0.0976(3) 0.1315(3) 0.4232(1) 0.0204(9) Uani 1.00 d .
C(41) C 0.0214(3) 0.0852(3) 0.3924(1) 0.0206(9) Uani 1.00 d .
C(42) C -0.1452(3) 0.1303(3) 0.3508(2) 0.0210(9) Uani 1.00 d .
C(43) C -0.0909(3) 0.1329(3) 0.3978(2) 0.0214(9) Uani 1.00 d .
C(44) C -0.1417(3) 0.1879(3) 0.4398(2) 0.0232(9) Uani 1.00 d .
C(45) C -0.2429(3) 0.2380(3) 0.4365(2) 0.0235(9) Uani 1.00 d .
C(46) C -0.2867(3) 0.2443(3) 0.3859(2) 0.0247(9) Uani 1.00 d .
C(47) C -0.2372(3) 0.1946(3) 0.3419(2) 0.0221(9) Uani 1.00 d .
C(48) C -0.2679(3) 0.2210(3) 0.2844(2) 0.0257(9) Uani 1.00 d .
C(49) C -0.1230(3) 0.3548(3) 0.2455(1) 0.0217(9) Uani 1.00 d .
C(50) C -0.2326(3) 0.3290(3) 0.2569(1) 0.0227(9) Uani 1.00 d .
C(51) C -0.3117(3) 0.4033(3) 0.2401(2) 0.030(1) Uani 1.00 d .
C(52) C -0.2867(3) 0.5009(3) 0.2112(2) 0.032(1) Uani 1.00 d .
C(53) C -0.1772(3) 0.5228(3) 0.1981(2) 0.030(1) Uani 1.00 d .
C(54) C -0.0937(3) 0.4524(3) 0.2139(2) 0.0240(9) Uani 1.00 d .
C(55) C 0.2557(3) 0.3859(3) 0.3883(2) 0.029(1) Uani 1.00 d .
C(56) C 0.3130(3) 0.3713(3) 0.3304(2) 0.033(1) Uani 1.00 d .
C(57) C 0.1606(4) 0.4679(3) 0.3838(2) 0.041(1) Uani 1.00 d .
C(58) C 0.3367(4) 0.4275(3) 0.4202(2) 0.047(1) Uani 1.00 d .
C(59) C 0.2591(4) 0.0821(4) 0.5458(2) 0.040(1) Uani 1.00 d .
C(60) C -0.3089(3) 0.2872(3) 0.4842(2) 0.032(1) Uani 1.00 d .
C(61) C -0.2478(4) 0.2761(4) 0.5354(2) 0.050(1) Uani 1.00 d .
C(62) C -0.3360(5) 0.4034(4) 0.4654(2) 0.055(2) Uani 1.00 d .
C(63) C -0.4150(4) 0.2296(4) 0.5006(2) 0.049(1) Uani 1.00 d .
C(64) C -0.3739(4) 0.5806(4) 0.1921(2) 0.048(1) Uani 1.00 d .
C(65) C 0.0258(3) 0.4789(3) 0.1950(2) 0.031(1) Uani 1.00 d .
C(66) C 0.0850(4) 0.4822(3) 0.2448(2) 0.044(1) Uani 1.00 d .
C(67) C 0.0802(4) 0.3984(4) 0.1587(2) 0.040(1) Uani 1.00 d .
C(68) C 0.0356(4) 0.5877(4) 0.1585(2) 0.049(1) Uani 1.00 d .
C(69) C -0.2659(4) -0.0585(5) 0.2371(3) 0.081(2) Uani 1.00 d .
C(70) C -0.3112(9) -0.1374(9) 0.2091(5) 0.051(3) Uiso 0.50 d P
C(71) C -0.2261(5) -0.1364(6) 0.1547(3) 0.092(2) Uani 1.00 d .
C(72) C -0.1207(4) -0.1228(4) 0.1770(2) 0.052(2) Uani 1.00 d .
C(73) C -0.1221(7) -0.2710(5) 0.3281(3) 0.116(3) Uani 1.00 d .
C(74) C -0.1213(7) -0.3479(6) 0.3804(4) 0.121(3) Uani 1.00 d .
C(75) C -0.0410(8) -0.3182(5) 0.4094(4) 0.120(3) Uani 1.00 d .
C(76) C -0.0133(5) -0.2089(5) 0.3846(2) 0.066(2) Uani 1.00 d .
C(77) C 0.1408(7) -0.2073(7) -0.0760(4) 0.104(2) Uiso 1.00 d .
C(78) C 0.1202(6) -0.1266(6) -0.0526(3) 0.078(2) Uiso 1.00 d .
C(79) C 0.0961(7) -0.1206(8) 0.0094(4) 0.118(3) Uiso 1.00 d .
C(80) C 0.0998(8) -0.2168(8) 0.0376(4) 0.125(3) Uiso 1.00 d .
C(81) C 0.1265(7) -0.3092(7) 0.0054(4) 0.121(3) Uiso 1.00 d .
C(82) C 0.1508(9) -0.3283(9) -0.0527(5) 0.147(4) Uiso 1.00 d .
C(83) C 0.1570(10) -0.2231(9) -0.1324(5) 0.167(4) Uiso 1.00 d .
C(84) C -0.310(1) -0.081(1) 0.1875(6) 0.075(4) Uiso 0.50 d P
Li(1) Li -0.0505(5) -0.0587(5) 0.2788(3) 0.033(2) Uani 1.00 d .
H(1) H 0.113(3) 0.044(3) 0.302(2) 0.04(1) Uiso 1.00 calc .
H(2) H 0.180(3) 0.166(3) 0.269(2) 0.03(1) Uiso 1.00 calc .
H(3) H 0.060(3) 0.125(3) 0.237(2) 0.04(1) Uiso 1.00 calc .
H(4) H 0.3679(3) 0.3711(3) 0.0338(2) 0.036(1) Uiso 1.00 calc .
H(5) H 0.1100(3) 0.1879(3) 0.0440(2) 0.033(1) Uiso 1.00 calc .
H(6) H 0.0577(3) 0.0732(3) 0.1450(1) 0.028(1) Uiso 1.00 calc .
H(7) H 0.2902(3) -0.0143(3) 0.0703(2) 0.033(1) Uiso 1.00 calc .
H(8) H 0.3553(3) -0.2886(3) 0.1690(2) 0.033(1) Uiso 1.00 calc .
H(9) H 0.1668(3) -0.2332(3) 0.2858(2) 0.032(1) Uiso 1.00 calc .
H(10) H 0.2334(3) -0.3301(3) 0.2633(2) 0.032(1) Uiso 1.00 calc .
H(11) H 0.3916(3) -0.3801(3) 0.3013(2) 0.033(1) Uiso 1.00 calc .
H(12) H 0.5647(3) -0.1754(3) 0.3596(2) 0.030(1) Uiso 1.00 calc .
H(13) H 0.4886(3) 0.1507(4) 0.1673(2) 0.045(2) Uiso 1.00 calc .
H(14) H 0.5561(3) 0.1839(4) 0.1083(2) 0.045(2) Uiso 1.00 calc .
H(15) H 0.5840(3) 0.2289(4) 0.1611(2) 0.045(2) Uiso 1.00 calc .
H(16) H 0.5657(4) 0.4099(4) 0.1119(2) 0.059(2) Uiso 1.00 calc .
H(17) H 0.5388(4) 0.3647(4) 0.0590(2) 0.059(2) Uiso 1.00 calc .
H(18) H 0.4593(4) 0.4502(4) 0.0851(2) 0.059(2) Uiso 1.00 calc .
H(19) H 0.4581(4) 0.3624(4) 0.2041(2) 0.049(2) Uiso 1.00 calc .
H(20) H 0.3514(4) 0.4047(4) 0.1781(2) 0.049(2) Uiso 1.00 calc .
H(21) H 0.3586(4) 0.2890(4) 0.2109(2) 0.049(2) Uiso 1.00 calc .
H(22) H 0.2593(4) 0.4009(4) -0.0386(2) 0.062(2) Uiso 1.00 calc .
H(23) H 0.2095(4) 0.2981(4) -0.0508(2) 0.062(2) Uiso 1.00 calc .
H(24) H 0.1350(4) 0.3805(4) -0.0195(2) 0.062(2) Uiso 1.00 calc .
H(25) H 0.5411(3) -0.2005(4) 0.1213(2) 0.060(2) Uiso 1.00 calc .
H(26) H 0.5917(3) -0.1807(4) 0.0580(2) 0.060(2) Uiso 1.00 calc .
H(27) H 0.5314(3) -0.0870(4) 0.0864(2) 0.060(2) Uiso 1.00 calc .
H(28) H 0.3593(5) -0.3233(4) 0.0535(2) 0.070(2) Uiso 1.00 calc .
H(29) H 0.4868(5) -0.3262(4) 0.0382(2) 0.070(2) Uiso 1.00 calc .
H(30) H 0.4346(5) -0.3466(4) 0.1013(2) 0.071(2) Uiso 1.00 calc .
H(31) H 0.4144(4) -0.0535(4) 0.0103(2) 0.058(2) Uiso 1.00 calc .
H(32) H 0.4753(4) -0.1487(4) -0.0166(2) 0.058(2) Uiso 1.00 calc .
H(33) H 0.3476(4) -0.1461(4) -0.0018(2) 0.058(2) Uiso 1.00 calc .
H(34) H 0.5711(4) -0.3857(3) 0.3896(2) 0.053(2) Uiso 1.00 calc .
H(35) H 0.5502(4) -0.4439(3) 0.3399(2) 0.053(2) Uiso 1.00 calc .
H(36) H 0.6437(4) -0.3630(3) 0.3312(2) 0.053(2) Uiso 1.00 calc .
H(37) H 0.5252(3) -0.0426(3) 0.4081(2) 0.041(2) Uiso 1.00 calc .
H(38) H 0.6071(3) -0.0110(3) 0.3536(2) 0.041(2) Uiso 1.00 calc .
H(39) H 0.5415(3) 0.0776(3) 0.3842(2) 0.041(2) Uiso 1.00 calc .
H(40) H 0.3481(3) 0.1069(3) 0.3833(2) 0.041(2) Uiso 1.00 calc .
H(41) H 0.2814(3) 0.0374(3) 0.3532(2) 0.041(2) Uiso 1.00 calc .
H(42) H 0.3313(3) -0.0129(3) 0.4077(2) 0.041(2) Uiso 1.00 calc .
H(43) H 0.5394(3) 0.0700(3) 0.2661(2) 0.037(1) Uiso 1.00 calc .
H(44) H 0.4135(3) 0.0879(3) 0.2631(2) 0.037(1) Uiso 1.00 calc .
H(45) H 0.4721(3) 0.1567(3) 0.2974(2) 0.037(1) Uiso 1.00 calc .
H(46) H 0.2966(3) 0.2660(3) 0.4843(2) 0.032(1) Uiso 1.00 calc .
H(47) H 0.1084(3) 0.0167(3) 0.4909(2) 0.028(1) Uiso 1.00 calc .
H(48) H 0.0262(3) 0.0090(3) 0.3960(1) 0.025(1) Uiso 1.00 calc .
H(49) H -0.1053(3) 0.1917(3) 0.4719(2) 0.028(1) Uiso 1.00 calc .
H(50) H -0.3541(3) 0.2848(3) 0.3817(2) 0.029(1) Uiso 1.00 calc .
H(51) H -0.2339(3) 0.1691(3) 0.2620(2) 0.030(1) Uiso 1.00 calc .
H(52) H -0.3460(3) 0.2193(3) 0.2864(2) 0.030(1) Uiso 1.00 calc .
H(53) H -0.3872(3) 0.3858(3) 0.2490(2) 0.035(1) Uiso 1.00 calc .
H(54) H -0.1584(3) 0.5904(3) 0.1767(2) 0.036(1) Uiso 1.00 calc .
H(55) H 0.3738(3) 0.3211(3) 0.3343(2) 0.040(2) Uiso 1.00 calc .
H(56) H 0.2629(3) 0.3451(3) 0.3094(2) 0.040(2) Uiso 1.00 calc .
H(57) H 0.3390(3) 0.4381(3) 0.3110(2) 0.040(2) Uiso 1.00 calc .
H(58) H 0.1874(4) 0.5347(3) 0.3647(2) 0.047(2) Uiso 1.00 calc .
H(59) H 0.1086(4) 0.4438(3) 0.3630(2) 0.047(2) Uiso 1.00 calc .
H(60) H 0.1258(4) 0.4766(3) 0.4208(2) 0.047(2) Uiso 1.00 calc .
H(61) H 0.3971(4) 0.3768(3) 0.4239(2) 0.055(2) Uiso 1.00 calc .
H(62) H 0.3629(4) 0.4938(3) 0.4002(2) 0.055(2) Uiso 1.00 calc .
H(63) H 0.3016(4) 0.4380(3) 0.4569(2) 0.055(2) Uiso 1.00 calc .
H(64) H 0.2264(4) 0.0151(4) 0.5594(2) 0.048(2) Uiso 1.00 calc .
H(65) H 0.3365(4) 0.0706(4) 0.5364(2) 0.049(2) Uiso 1.00 calc .
H(66) H 0.2455(4) 0.1272(4) 0.5745(2) 0.049(2) Uiso 1.00 calc .
H(67) H -0.2316(4) 0.2022(4) 0.5476(2) 0.058(2) Uiso 1.00 calc .
H(68) H -0.1809(4) 0.3129(4) 0.5257(2) 0.058(2) Uiso 1.00 calc .
H(69) H -0.2925(4) 0.3058(4) 0.5653(2) 0.058(2) Uiso 1.00 calc .
H(70) H -0.2694(5) 0.4408(4) 0.4559(2) 0.064(2) Uiso 1.00 calc .
H(71) H -0.3740(5) 0.4103(4) 0.4330(2) 0.064(2) Uiso 1.00 calc .
H(72) H -0.3814(5) 0.4329(4) 0.4952(2) 0.064(2) Uiso 1.00 calc .
H(73) H -0.4583(4) 0.2587(4) 0.5311(2) 0.057(2) Uiso 1.00 calc .
H(74) H -0.4551(4) 0.2377(4) 0.4689(2) 0.057(2) Uiso 1.00 calc .
H(75) H -0.3984(4) 0.1556(4) 0.5122(2) 0.057(2) Uiso 1.00 calc .
H(76) H -0.3407(4) 0.6443(4) 0.1727(2) 0.056(2) Uiso 1.00 calc .
H(77) H -0.4140(4) 0.5514(4) 0.1673(2) 0.056(2) Uiso 1.00 calc .
H(78) H -0.4227(4) 0.5968(4) 0.2243(2) 0.056(2) Uiso 1.00 calc .
H(79) H 0.0800(4) 0.4150(3) 0.2689(2) 0.050(2) Uiso 1.00 calc .
H(80) H 0.1605(4) 0.4960(3) 0.2320(2) 0.051(2) Uiso 1.00 calc .
H(81) H 0.0524(4) 0.5374(3) 0.2653(2) 0.050(2) Uiso 1.00 calc .
H(82) H 0.0756(4) 0.3286(4) 0.1801(2) 0.048(2) Uiso 1.00 calc .
H(83) H 0.0432(4) 0.4013(4) 0.1262(2) 0.048(2) Uiso 1.00 calc .
H(84) H 0.1556(4) 0.4140(4) 0.1470(2) 0.047(2) Uiso 1.00 calc .
H(85) H 0.1113(4) 0.6013(4) 0.1464(2) 0.056(2) Uiso 1.00 calc .
H(86) H -0.0016(4) 0.5882(4) 0.1263(2) 0.056(2) Uiso 1.00 calc .
H(87) H 0.0030(4) 0.6417(4) 0.1799(2) 0.055(2) Uiso 1.00 calc .
H(88) H -0.0736(4) -0.0787(4) 0.1494(2) 0.062(2) Uiso 1.00 calc .
H(89) H -0.0842(4) -0.1907(4) 0.1863(2) 0.062(2) Uiso 1.00 calc .
H(90) H -0.1957(7) -0.2514(5) 0.3208(3) 0.131(4) Uiso 1.00 calc .
H(91) H -0.0833(7) -0.3022(5) 0.2971(3) 0.131(4) Uiso 1.00 calc .
H(92) H -0.1913(7) -0.3443(6) 0.4029(4) 0.139(4) Uiso 1.00 calc .
H(93) H -0.1054(7) -0.4192(6) 0.3725(4) 0.139(4) Uiso 1.00 calc .
H(94) H -0.0682(8) -0.3201(5) 0.4486(4) 0.132(4) Uiso 1.00 calc .
H(95) H 0.0223(8) -0.3655(5) 0.4055(4) 0.132(4) Uiso 1.00 calc .
H(96) H 0.0642(5) -0.2055(5) 0.3738(2) 0.078(2) Uiso 1.00 calc .
H(97) H -0.0366(5) -0.1603(5) 0.4109(2) 0.078(2) Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ta Ta -0.705 6.523
;
International Tables for Crystallography
(1992, 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_publ_flag
Ta(2) Ta(1) O(1) 113.26(7) yes
Ta(2) Ta(1) O(2) 97.76(7) yes
Ta(2) Ta(1) O(3) 113.02(7) yes
Ta(2) Ta(1) C(7) 109.58(9) yes
Ta(2) Ta(1) C(8) 131.99(8) yes
O(1) Ta(1) O(2) 142.8(1) yes
O(1) Ta(1) O(3) 96.25(10) yes
O(1) Ta(1) C(7) 75.1(1) yes
O(1) Ta(1) C(8) 110.0(1) yes
O(2) Ta(1) O(3) 89.61(10) yes
O(2) Ta(1) C(7) 75.5(1) yes
O(2) Ta(1) C(8) 34.7(1) yes
O(3) Ta(1) C(7) 136.3(1) yes
O(3) Ta(1) C(8) 81.3(1) yes
C(7) Ta(1) C(8) 63.0(1) yes
Ta(1) Ta(2) O(4) 115.87(7) yes
Ta(1) Ta(2) O(5) 96.19(7) yes
Ta(1) Ta(2) O(6) 114.64(7) yes
Ta(1) Ta(2) C(41) 108.80(9) yes
Ta(1) Ta(2) C(42) 130.22(9) yes
O(4) Ta(2) O(5) 141.97(10) yes
O(4) Ta(2) O(6) 93.8(1) yes
O(4) Ta(2) C(41) 75.0(1) yes
O(4) Ta(2) C(42) 108.8(1) yes
O(5) Ta(2) O(6) 90.48(10) yes
O(5) Ta(2) C(41) 75.7(1) yes
O(5) Ta(2) C(42) 34.7(1) yes
O(6) Ta(2) C(41) 135.5(1) yes
O(6) Ta(2) C(42) 82.0(1) yes
C(41) Ta(2) C(42) 62.6(1) yes
Ta(1) O(1) C(1) 124.0(2) yes
Ta(1) O(2) C(8) 88.0(2) yes
Ta(1) O(2) Li(1) 112.6(2) yes
C(8) O(2) Li(1) 157.5(3) yes
Ta(1) O(3) C(15) 166.1(2) yes
Ta(2) O(4) C(35) 122.6(2) yes
Ta(2) O(5) C(42) 88.6(2) yes
Ta(2) O(5) Li(1) 113.1(2) yes
C(42) O(5) Li(1) 151.1(3) yes
Ta(2) O(6) C(49) 165.0(2) yes
C(69) O(7) C(72) 110.4(4) yes
C(69) O(7) Li(1) 123.8(4) yes
C(72) O(7) Li(1) 124.6(3) yes
C(73) O(8) C(76) 109.1(4) yes
C(73) O(8) Li(1) 122.4(4) yes
C(76) O(8) Li(1) 127.0(4) yes
O(1) C(1) C(2) 122.8(3) yes
O(1) C(1) C(6) 114.7(3) yes
C(2) C(1) C(6) 122.4(3) yes
C(1) C(2) C(3) 115.5(4) yes
C(1) C(2) C(21) 121.8(3) yes
C(3) C(2) C(21) 122.7(3) yes
C(2) C(3) C(4) 124.0(4) yes
C(3) C(4) C(5) 118.3(4) yes
C(3) C(4) C(25) 121.3(4) yes
C(5) C(4) C(25) 120.3(4) yes
C(4) C(5) C(6) 120.0(4) yes
C(1) C(6) C(5) 119.7(3) yes
C(1) C(6) C(7) 114.2(3) yes
C(5) C(6) C(7) 126.1(4) yes
Ta(1) C(7) C(6) 108.7(3) yes
Ta(1) C(7) C(9) 83.3(2) yes
C(6) C(7) C(9) 114.2(3) yes
Ta(1) C(8) O(2) 57.3(2) yes
Ta(1) C(8) C(9) 79.3(2) yes
Ta(1) C(8) C(13) 122.6(3) yes
O(2) C(8) C(9) 115.4(3) yes
O(2) C(8) C(13) 122.5(3) yes
C(9) C(8) C(13) 120.7(3) yes
C(7) C(9) C(8) 114.8(3) yes
C(7) C(9) C(10) 126.1(3) yes
C(8) C(9) C(10) 118.1(3) yes
C(9) C(10) C(11) 121.5(3) yes
C(10) C(11) C(12) 117.8(3) yes
C(10) C(11) C(26) 122.1(3) yes
C(12) C(11) C(26) 119.8(3) yes
C(11) C(12) C(13) 123.0(3) yes
C(8) C(13) C(12) 118.1(3) yes
C(8) C(13) C(14) 119.2(3) yes
C(12) C(13) C(14) 121.6(3) yes
C(13) C(14) C(16) 110.6(3) yes
O(3) C(15) C(16) 120.4(3) yes
O(3) C(15) C(20) 119.0(3) yes
C(16) C(15) C(20) 120.6(3) yes
C(14) C(16) C(15) 122.0(3) yes
C(14) C(16) C(17) 119.3(3) yes
C(15) C(16) C(17) 118.7(4) yes
C(16) C(17) C(18) 122.1(4) yes
C(17) C(18) C(19) 118.0(3) yes
C(17) C(18) C(30) 121.3(4) yes
C(19) C(18) C(30) 120.7(4) yes
C(18) C(19) C(20) 123.2(4) yes
C(15) C(20) C(19) 117.1(3) yes
C(15) C(20) C(31) 121.2(3) yes
C(19) C(20) C(31) 121.6(3) yes
C(2) C(21) C(22) 109.9(3) yes
C(2) C(21) C(23) 112.5(3) yes
C(2) C(21) C(24) 108.3(3) yes
C(22) C(21) C(23) 107.5(3) yes
C(22) C(21) C(24) 110.5(3) yes
C(23) C(21) C(24) 108.0(4) yes
C(11) C(26) C(27) 108.5(4) yes
C(11) C(26) C(28) 110.5(3) yes
C(11) C(26) C(29) 112.5(3) yes
C(27) C(26) C(28) 108.7(4) yes
C(27) C(26) C(29) 108.1(4) yes
C(28) C(26) C(29) 108.4(4) yes
C(20) C(31) C(32) 112.0(3) yes
C(20) C(31) C(33) 109.2(3) yes
C(20) C(31) C(34) 111.0(3) yes
C(32) C(31) C(33) 106.7(3) yes
C(32) C(31) C(34) 107.4(3) yes
C(33) C(31) C(34) 110.4(3) yes
O(4) C(35) C(36) 122.9(3) yes
O(4) C(35) C(40) 115.3(3) yes
C(36) C(35) C(40) 121.7(3) yes
C(35) C(36) C(37) 115.9(3) yes
C(35) C(36) C(55) 121.7(3) yes
C(37) C(36) C(55) 122.4(3) yes
C(36) C(37) C(38) 124.2(4) yes
C(37) C(38) C(39) 118.4(3) yes
C(37) C(38) C(59) 120.1(4) yes
C(39) C(38) C(59) 121.4(3) yes
C(38) C(39) C(40) 119.6(3) yes
C(35) C(40) C(39) 120.3(3) yes
C(35) C(40) C(41) 113.9(3) yes
C(39) C(40) C(41) 125.7(3) yes
Ta(2) C(41) C(40) 108.7(2) yes
Ta(2) C(41) C(43) 84.9(2) yes
C(40) C(41) C(43) 114.5(3) yes
Ta(2) C(42) O(5) 56.7(2) yes
Ta(2) C(42) C(43) 80.3(2) yes
Ta(2) C(42) C(47) 123.5(2) yes
O(5) C(42) C(43) 116.3(3) yes
O(5) C(42) C(47) 121.6(3) yes
C(43) C(42) C(47) 121.1(3) yes
C(41) C(43) C(42) 113.7(3) yes
C(41) C(43) C(44) 127.7(4) yes
C(42) C(43) C(44) 118.2(3) yes
C(43) C(44) C(45) 121.4(4) yes
C(44) C(45) C(46) 117.7(3) yes
C(44) C(45) C(60) 123.8(3) yes
C(46) C(45) C(60) 118.5(3) yes
C(45) C(46) C(47) 122.6(3) yes
C(42) C(47) C(46) 117.3(3) yes
C(42) C(47) C(48) 119.6(3) yes
C(46) C(47) C(48) 122.4(3) yes
C(47) C(48) C(50) 111.9(3) yes
O(6) C(49) C(50) 120.0(3) yes
O(6) C(49) C(54) 119.8(3) yes
C(50) C(49) C(54) 120.1(3) yes
C(48) C(50) C(49) 122.5(3) yes
C(48) C(50) C(51) 118.2(3) yes
C(49) C(50) C(51) 119.2(3) yes
C(50) C(51) C(52) 122.3(3) yes
C(51) C(52) C(53) 117.4(4) yes
C(51) C(52) C(64) 121.7(4) yes
C(53) C(52) C(64) 120.9(3) yes
C(52) C(53) C(54) 123.4(3) yes
C(49) C(54) C(53) 117.4(3) yes
C(49) C(54) C(65) 121.8(3) yes
C(53) C(54) C(65) 120.7(3) yes
C(36) C(55) C(56) 109.7(3) yes
C(36) C(55) C(57) 108.6(3) yes
C(36) C(55) C(58) 111.8(3) yes
C(56) C(55) C(57) 110.7(3) yes
C(56) C(55) C(58) 108.3(3) yes
C(57) C(55) C(58) 107.7(3) yes
C(45) C(60) C(61) 111.6(3) yes
C(45) C(60) C(62) 110.5(3) yes
C(45) C(60) C(63) 108.0(4) yes
C(61) C(60) C(62) 109.4(4) yes
C(61) C(60) C(63) 108.7(3) yes
C(62) C(60) C(63) 108.6(4) yes
C(54) C(65) C(66) 110.9(3) yes
C(54) C(65) C(67) 109.4(3) yes
C(54) C(65) C(68) 111.5(3) yes
C(66) C(65) C(67) 111.4(3) yes
C(66) C(65) C(68) 107.1(4) yes
C(67) C(65) C(68) 106.5(3) yes
O(7) C(69) C(70) 105.4(6) yes
O(7) C(69) C(84) 106.4(7) yes
C(70) C(69) C(84) 32.5(7) yes
C(69) C(70) C(71) 100.8(7) yes
C(69) C(70) C(84) 72(1) yes
C(71) C(70) C(84) 65(1) yes
C(70) C(71) C(72) 101.7(6) yes
C(70) C(71) C(84) 31.4(7) yes
C(72) C(71) C(84) 106.3(8) yes
O(7) C(72) C(71) 106.5(4) yes
O(8) C(73) C(74) 106.8(7) yes
C(73) C(74) C(75) 107.2(7) yes
C(74) C(75) C(76) 107.2(7) yes
O(8) C(76) C(75) 106.6(6) yes
C(78) C(77) C(82) 132.6(8) yes
C(78) C(77) C(83) 133.1(9) yes
C(82) C(77) C(83) 94.2(8) yes
C(77) C(78) C(79) 128.2(7) yes
C(78) C(79) C(80) 109.2(9) yes
C(79) C(80) C(81) 118.7(9) yes
C(80) C(81) C(82) 138.6(8) yes
C(77) C(82) C(81) 92.6(8) yes
C(69) C(84) C(70) 74(1) yes
C(69) C(84) C(71) 108.1(10) yes
C(70) C(84) C(71) 83(1) yes
O(2) Li(1) O(5) 119.3(4) yes
O(2) Li(1) O(7) 102.1(3) yes
O(2) Li(1) O(8) 108.3(3) yes
O(5) Li(1) O(7) 108.3(3) yes
O(5) Li(1) O(8) 112.2(4) yes
O(7) Li(1) O(8) 105.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ta(1) Ta(2) 2.9313(4) yes
Ta(1) O(1) 1.958(2) yes
Ta(1) O(2) 2.038(3) yes
Ta(1) O(3) 1.946(2) yes
Ta(1) C(7) 2.267(4) yes
Ta(1) C(8) 2.420(4) yes
Ta(2) O(4) 1.974(3) yes
Ta(2) O(5) 2.028(3) yes
Ta(2) O(6) 1.947(2) yes
Ta(2) C(41) 2.264(3) yes
Ta(2) C(42) 2.426(3) yes
O(1) C(1) 1.372(4) yes
O(2) C(8) 1.378(4) yes
O(2) Li(1) 1.965(7) yes
O(3) C(15) 1.355(4) yes
O(4) C(35) 1.373(4) yes
O(5) C(42) 1.381(4) yes
O(5) Li(1) 2.013(8) yes
O(6) C(49) 1.355(4) yes
O(7) C(69) 1.449(5) yes
O(7) C(72) 1.433(6) yes
O(7) Li(1) 1.946(8) yes
O(8) C(73) 1.401(9) yes
O(8) C(76) 1.452(7) yes
O(8) Li(1) 1.959(7) yes
C(1) C(2) 1.396(5) yes
C(1) C(6) 1.398(6) yes
C(2) C(3) 1.394(5) yes
C(2) C(21) 1.533(6) yes
C(3) C(4) 1.393(6) yes
C(4) C(5) 1.391(6) yes
C(4) C(25) 1.518(6) yes
C(5) C(6) 1.387(5) yes
C(6) C(7) 1.491(5) yes
C(7) C(9) 1.496(5) yes
C(8) C(9) 1.416(5) yes
C(8) C(13) 1.403(5) yes
C(9) C(10) 1.404(5) yes
C(10) C(11) 1.391(5) yes
C(11) C(12) 1.400(5) yes
C(11) C(26) 1.532(5) yes
C(12) C(13) 1.375(5) yes
C(13) C(14) 1.508(5) yes
C(14) C(16) 1.526(6) yes
C(15) C(16) 1.409(5) yes
C(15) C(20) 1.420(5) yes
C(16) C(17) 1.395(5) yes
C(17) C(18) 1.385(6) yes
C(18) C(19) 1.388(6) yes
C(18) C(30) 1.518(6) yes
C(19) C(20) 1.399(5) yes
C(20) C(31) 1.531(6) yes
C(21) C(22) 1.544(6) yes
C(21) C(23) 1.538(6) yes
C(21) C(24) 1.545(6) yes
C(26) C(27) 1.533(7) yes
C(26) C(28) 1.541(7) yes
C(26) C(29) 1.532(6) yes
C(31) C(32) 1.540(6) yes
C(31) C(33) 1.524(5) yes
C(31) C(34) 1.537(5) yes
C(35) C(36) 1.404(5) yes
C(35) C(40) 1.393(5) yes
C(36) C(37) 1.388(5) yes
C(36) C(55) 1.536(5) yes
C(37) C(38) 1.390(5) yes
C(38) C(39) 1.393(6) yes
C(38) C(59) 1.504(6) yes
C(39) C(40) 1.394(5) yes
C(40) C(41) 1.496(5) yes
C(41) C(43) 1.493(5) yes
C(42) C(43) 1.421(6) yes
C(42) C(47) 1.395(5) yes
C(43) C(44) 1.396(5) yes
C(44) C(45) 1.389(5) yes
C(45) C(46) 1.412(6) yes
C(45) C(60) 1.531(5) yes
C(46) C(47) 1.391(5) yes
C(47) C(48) 1.495(5) yes
C(48) C(50) 1.513(5) yes
C(49) C(50) 1.409(5) yes
C(49) C(54) 1.413(5) yes
C(50) C(51) 1.390(5) yes
C(51) C(52) 1.378(5) yes
C(52) C(53) 1.397(6) yes
C(52) C(64) 1.519(6) yes
C(53) C(54) 1.394(5) yes
C(54) C(65) 1.543(5) yes
C(55) C(56) 1.532(6) yes
C(55) C(57) 1.543(6) yes
C(55) C(58) 1.529(7) yes
C(60) C(61) 1.541(6) yes
C(60) C(62) 1.528(6) yes
C(60) C(63) 1.535(6) yes
C(65) C(66) 1.520(7) yes
C(65) C(67) 1.535(6) yes
C(65) C(68) 1.544(6) yes
C(69) C(70) 1.49(1) yes
C(69) C(84) 1.48(2) yes
C(70) C(71) 1.59(1) yes
C(70) C(84) 0.83(2) yes
C(71) C(72) 1.522(8) yes
C(71) C(84) 1.45(2) yes
C(73) C(74) 1.50(1) yes
C(74) C(75) 1.41(1) yes
C(75) C(76) 1.488(9) yes
C(77) C(78) 1.26(1) yes
C(77) C(82) 1.58(1) yes
C(77) C(83) 1.41(2) yes
C(78) C(79) 1.52(1) yes
C(79) C(80) 1.32(1) yes
C(80) C(81) 1.52(1) yes
C(81) C(82) 1.47(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ta(1) Ta(2) 2.9313(4) .
C(32) C(59) 3.438(6) 2_656
C(43) C(59) 3.571(6) 2_556
C(49) C(83) 3.55(1) 2_555
C(50) C(83) 3.52(1) 2_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Ta(1) Ta(2) O(4) C(35) -84.8(2) yes
Ta(1) Ta(2) O(5) C(42) 170.1(2) yes
Ta(1) Ta(2) O(5) Li(1) 9.7(2) yes
Ta(1) Ta(2) O(6) C(49) 133.6(9) yes
Ta(1) Ta(2) C(41) C(40) 95.7(2) yes
Ta(1) Ta(2) C(41) C(43) -150.2(2) yes
Ta(1) Ta(2) C(42) O(5) -13.0(2) yes
Ta(1) Ta(2) C(42) C(43) 117.5(2) yes
Ta(1) Ta(2) C(42) C(47) -121.4(3) yes
Ta(1) O(1) C(1) C(2) 163.9(3) yes
Ta(1) O(1) C(1) C(6) -12.4(4) yes
Ta(1) O(2) C(8) C(9) -56.6(3) yes
Ta(1) O(2) C(8) C(13) 110.4(4) yes
Ta(1) O(2) Li(1) O(5) 5.8(5) yes
Ta(1) O(2) Li(1) O(7) 125.1(3) yes
Ta(1) O(2) Li(1) O(8) -124.2(3) yes
Ta(1) O(3) C(15) C(16) -21(1) yes
Ta(1) O(3) C(15) C(20) 159.9(7) yes
Ta(1) C(7) C(6) C(1) 14.5(4) yes
Ta(1) C(7) C(6) C(5) -165.1(3) yes
Ta(1) C(7) C(9) C(8) 43.5(3) yes
Ta(1) C(7) C(9) C(10) -124.8(4) yes
Ta(1) C(8) O(2) Li(1) 157.3(8) yes
Ta(1) C(8) C(9) C(7) -40.6(3) yes
Ta(1) C(8) C(9) C(10) 128.7(4) yes
Ta(1) C(8) C(13) C(12) -106.0(4) yes
Ta(1) C(8) C(13) C(14) 62.3(4) yes
Ta(2) Ta(1) O(1) C(1) -89.3(3) yes
Ta(2) Ta(1) O(2) C(8) 171.6(2) yes
Ta(2) Ta(1) O(2) Li(1) 0.9(2) yes
Ta(2) Ta(1) O(3) C(15) 136.9(8) yes
Ta(2) Ta(1) C(7) C(6) 94.5(2) yes
Ta(2) Ta(1) C(7) C(9) -152.2(2) yes
Ta(2) Ta(1) C(8) O(2) -11.2(2) yes
Ta(2) Ta(1) C(8) C(9) 118.7(2) yes
Ta(2) Ta(1) C(8) C(13) -121.6(2) yes
Ta(2) O(4) C(35) C(36) 160.1(3) yes
Ta(2) O(4) C(35) C(40) -16.7(4) yes
Ta(2) O(5) C(42) C(43) -56.7(3) yes
Ta(2) O(5) C(42) C(47) 111.8(3) yes
Ta(2) O(5) Li(1) O(2) -11.8(5) yes
Ta(2) O(5) Li(1) O(7) -127.9(3) yes
Ta(2) O(5) Li(1) O(8) 116.4(3) yes
Ta(2) O(6) C(49) C(50) -19(1) yes
Ta(2) O(6) C(49) C(54) 161.3(8) yes
Ta(2) C(41) C(40) C(35) 14.6(3) yes
Ta(2) C(41) C(40) C(39) -161.5(3) yes
Ta(2) C(41) C(43) C(42) 42.1(3) yes
Ta(2) C(41) C(43) C(44) -130.6(3) yes
Ta(2) C(42) O(5) Li(1) 140.2(6) yes
Ta(2) C(42) C(43) C(41) -39.2(3) yes
Ta(2) C(42) C(43) C(44) 134.2(3) yes
Ta(2) C(42) C(47) C(46) -112.8(3) yes
Ta(2) C(42) C(47) C(48) 57.6(5) yes
O(1) Ta(1) Ta(2) O(4) -48.6(1) yes
O(1) Ta(1) Ta(2) O(5) 152.5(1) yes
O(1) Ta(1) Ta(2) O(6) 59.1(1) yes
O(1) Ta(1) Ta(2) C(41) -130.6(1) yes
O(1) Ta(1) Ta(2) C(42) 159.9(1) yes
O(1) Ta(1) O(2) C(8) 24.7(3) yes
O(1) Ta(1) O(2) Li(1) -146.1(3) yes
O(1) Ta(1) O(3) C(15) -104.6(9) yes
O(1) Ta(1) C(7) C(6) -15.3(2) yes
O(1) Ta(1) C(7) C(9) 98.0(2) yes
O(1) Ta(1) C(8) O(2) -164.4(2) yes
O(1) Ta(1) C(8) C(9) -34.5(2) yes
O(1) Ta(1) C(8) C(13) 85.2(3) yes
O(1) C(1) C(2) C(3) -176.0(3) yes
O(1) C(1) C(2) C(21) 1.8(5) yes
O(1) C(1) C(6) C(5) 175.9(3) yes
O(1) C(1) C(6) C(7) -3.7(5) yes
O(2) Ta(1) Ta(2) O(4) 152.46(10) yes
O(2) Ta(1) Ta(2) O(5) -6.47(10) yes
O(2) Ta(1) Ta(2) O(6) -99.9(1) yes
O(2) Ta(1) Ta(2) C(41) 70.5(1) yes
O(2) Ta(1) Ta(2) C(42) 0.9(1) yes
O(2) Ta(1) O(1) C(1) 54.7(3) yes
O(2) Ta(1) O(3) C(15) 38.6(9) yes
O(2) Ta(1) C(7) C(6) -172.3(3) yes
O(2) Ta(1) C(7) C(9) -59.0(2) yes
O(2) Ta(1) C(8) C(9) 129.9(3) yes
O(2) Ta(1) C(8) C(13) -110.4(3) yes
O(2) C(8) Ta(1) O(3) 102.1(2) yes
O(2) C(8) Ta(1) C(7) -103.9(2) yes
O(2) C(8) C(9) C(7) 5.0(5) yes
O(2) C(8) C(9) C(10) 174.3(3) yes
O(2) C(8) C(13) C(12) -175.3(4) yes
O(2) C(8) C(13) C(14) -7.0(6) yes
O(2) Li(1) O(5) C(42) -147.7(5) yes
O(2) Li(1) O(7) C(69) -173.8(4) yes
O(2) Li(1) O(7) C(72) 20.4(5) yes
O(2) Li(1) O(8) C(73) -93.6(6) yes
O(2) Li(1) O(8) C(76) 70.9(6) yes
O(3) Ta(1) Ta(2) O(4) 59.6(1) yes
O(3) Ta(1) Ta(2) O(5) -99.4(1) yes
O(3) Ta(1) Ta(2) O(6) 167.3(1) yes
O(3) Ta(1) Ta(2) C(41) -22.4(1) yes
O(3) Ta(1) Ta(2) C(42) -92.0(1) yes
O(3) Ta(1) O(1) C(1) 152.3(3) yes
O(3) Ta(1) O(2) C(8) -75.2(2) yes
O(3) Ta(1) O(2) Li(1) 114.0(3) yes
O(3) Ta(1) C(7) C(6) -98.7(3) yes
O(3) Ta(1) C(7) C(9) 14.6(3) yes
O(3) Ta(1) C(8) C(9) -128.1(2) yes
O(3) Ta(1) C(8) C(13) -8.3(3) yes
O(3) C(15) C(16) C(14) -5.3(5) yes
O(3) C(15) C(16) C(17) 175.1(3) yes
O(3) C(15) C(20) C(19) -175.2(3) yes
O(3) C(15) C(20) C(31) 8.9(5) yes
O(4) Ta(2) Ta(1) C(7) -130.3(1) yes
O(4) Ta(2) Ta(1) C(8) 158.8(1) yes
O(4) Ta(2) O(5) C(42) 21.7(3) yes
O(4) Ta(2) O(5) Li(1) -138.6(2) yes
O(4) Ta(2) O(6) C(49) -105.6(10) yes
O(4) Ta(2) C(41) C(40) -17.0(2) yes
O(4) Ta(2) C(41) C(43) 97.2(2) yes
O(4) Ta(2) C(42) O(5) -166.0(2) yes
O(4) Ta(2) C(42) C(43) -35.5(2) yes
O(4) Ta(2) C(42) C(47) 85.6(3) yes
O(4) C(35) C(36) C(37) -175.3(3) yes
O(4) C(35) C(36) C(55) 2.3(5) yes
O(4) C(35) C(40) C(39) 175.1(3) yes
O(4) C(35) C(40) C(41) -1.3(4) yes
O(5) Ta(2) Ta(1) C(7) 70.8(1) yes
O(5) Ta(2) Ta(1) C(8) -0.1(1) yes
O(5) Ta(2) O(4) C(35) 59.7(3) yes
O(5) Ta(2) O(6) C(49) 36.6(10) yes
O(5) Ta(2) C(41) C(40) -172.6(2) yes
O(5) Ta(2) C(41) C(43) -58.4(2) yes
O(5) Ta(2) C(42) C(43) 130.5(3) yes
O(5) Ta(2) C(42) C(47) -108.4(4) yes
O(5) C(42) Ta(2) O(6) 102.6(2) yes
O(5) C(42) Ta(2) C(41) -105.1(2) yes
O(5) C(42) C(43) C(41) 6.0(4) yes
O(5) C(42) C(43) C(44) 179.3(3) yes
O(5) C(42) C(47) C(46) 178.7(3) yes
O(5) C(42) C(47) C(48) -10.9(5) yes
O(5) Li(1) O(2) C(8) -149.5(6) yes
O(5) Li(1) O(7) C(69) -47.1(5) yes
O(5) Li(1) O(7) C(72) 147.2(3) yes
O(5) Li(1) O(8) C(73) 132.6(5) yes
O(5) Li(1) O(8) C(76) -62.9(5) yes
O(6) Ta(2) Ta(1) C(7) -22.6(1) yes
O(6) Ta(2) Ta(1) C(8) -93.5(1) yes
O(6) Ta(2) O(4) C(35) 155.4(2) yes
O(6) Ta(2) O(5) C(42) -75.1(2) yes
O(6) Ta(2) O(5) Li(1) 124.6(2) yes
O(6) Ta(2) C(41) C(40) -96.9(2) yes
O(6) Ta(2) C(41) C(43) 17.3(3) yes
O(6) Ta(2) C(42) C(43) -126.8(2) yes
O(6) Ta(2) C(42) C(47) -5.8(3) yes
O(6) C(49) C(50) C(48) -6.4(5) yes
O(6) C(49) C(50) C(51) 176.6(3) yes
O(6) C(49) C(54) C(53) -177.1(4) yes
O(6) C(49) C(54) C(65) 5.6(6) yes
O(7) C(69) C(70) C(71) -36.7(7) yes
O(7) C(69) C(70) C(84) -96(1) yes
O(7) C(69) C(84) C(70) 92(1) yes
O(7) C(69) C(84) C(71) 15(1) yes
O(7) C(72) C(71) C(70) -24.0(7) yes
O(7) C(72) C(71) C(84) 8.0(8) yes
O(7) Li(1) O(2) C(8) -30.2(9) yes
O(7) Li(1) O(5) C(42) 96.2(6) yes
O(7) Li(1) O(8) C(73) 15.1(6) yes
O(7) Li(1) O(8) C(76) 179.5(4) yes
O(8) C(73) C(74) C(75) -18.2(8) yes
O(8) C(76) C(75) C(74) -7.4(8) yes
O(8) Li(1) O(2) C(8) 80.6(8) yes
O(8) Li(1) O(5) C(42) -19.5(8) yes
O(8) Li(1) O(7) C(69) 73.1(5) yes
O(8) Li(1) O(7) C(72) -92.6(4) yes
C(1) O(1) Ta(1) C(7) 16.0(3) yes
C(1) O(1) Ta(1) C(8) 69.4(3) yes
C(1) C(2) C(3) C(4) 1.0(6) yes
C(1) C(2) C(21) C(22) 59.3(4) yes
C(1) C(2) C(21) C(23) 179.0(4) yes
C(1) C(2) C(21) C(24) -61.6(5) yes
C(1) C(6) C(5) C(4) -0.2(6) yes
C(1) C(6) C(7) C(9) -76.5(4) yes
C(2) C(1) C(6) C(5) -0.4(6) yes
C(2) C(1) C(6) C(7) 179.9(3) yes
C(2) C(3) C(4) C(5) -1.7(6) yes
C(2) C(3) C(4) C(25) 178.4(4) yes
C(3) C(2) C(1) C(6) 0.0(5) yes
C(3) C(2) C(21) C(22) -123.0(4) yes
C(3) C(2) C(21) C(23) -3.3(5) yes
C(3) C(2) C(21) C(24) 116.1(4) yes
C(3) C(4) C(5) C(6) 1.2(6) yes
C(4) C(3) C(2) C(21) -176.8(4) yes
C(4) C(5) C(6) C(7) 179.4(4) yes
C(5) C(6) C(7) C(9) 103.9(4) yes
C(6) C(1) C(2) C(21) 177.9(3) yes
C(6) C(5) C(4) C(25) -178.9(4) yes
C(6) C(7) Ta(1) C(8) -137.5(3) yes
C(6) C(7) C(9) C(8) 151.0(3) yes
C(6) C(7) C(9) C(10) -17.3(6) yes
C(7) Ta(1) Ta(2) C(41) 147.7(1) yes
C(7) Ta(1) Ta(2) C(42) 78.2(1) yes
C(7) Ta(1) O(2) C(8) 63.3(2) yes
C(7) Ta(1) O(2) Li(1) -107.4(3) yes
C(7) Ta(1) O(3) C(15) -29.6(9) yes
C(7) Ta(1) C(8) C(9) 26.0(2) yes
C(7) Ta(1) C(8) C(13) 145.7(3) yes
C(7) C(9) C(8) C(13) -162.3(4) yes
C(7) C(9) C(10) C(11) 168.2(4) yes
C(8) Ta(1) Ta(2) C(41) 76.9(1) yes
C(8) Ta(1) Ta(2) C(42) 7.3(2) yes
C(8) Ta(1) O(2) Li(1) -170.8(3) yes
C(8) Ta(1) O(3) C(15) 4.8(8) yes
C(8) Ta(1) C(7) C(9) -24.2(2) yes
C(8) C(9) C(10) C(11) 0.2(6) yes
C(8) C(13) C(12) C(11) 3.9(6) yes
C(8) C(13) C(14) C(16) -101.8(4) yes
C(9) C(8) O(2) Li(1) 100.6(8) yes
C(9) C(8) C(13) C(12) -9.0(6) yes
C(9) C(8) C(13) C(14) 159.4(4) yes
C(9) C(10) C(11) C(12) -5.1(6) yes
C(9) C(10) C(11) C(26) -179.2(4) yes
C(10) C(9) C(8) C(13) 7.0(6) yes
C(10) C(11) C(12) C(13) 3.1(6) yes
C(10) C(11) C(26) C(27) 96.8(5) yes
C(10) C(11) C(26) C(28) -144.1(4) yes
C(10) C(11) C(26) C(29) -22.8(6) yes
C(11) C(12) C(13) C(14) -164.2(4) yes
C(12) C(11) C(26) C(27) -77.1(5) yes
C(12) C(11) C(26) C(28) 42.0(6) yes
C(12) C(11) C(26) C(29) 163.3(4) yes
C(12) C(13) C(14) C(16) 66.2(5) yes
C(13) C(8) O(2) Li(1) -92.3(8) yes
C(13) C(12) C(11) C(26) 177.3(4) yes
C(13) C(14) C(16) C(15) 60.4(4) yes
C(13) C(14) C(16) C(17) -119.9(4) yes
C(14) C(16) C(15) C(20) 173.0(3) yes
C(14) C(16) C(17) C(18) -177.9(3) yes
C(15) C(16) C(17) C(18) 1.8(5) yes
C(15) C(20) C(19) C(18) -1.6(5) yes
C(15) C(20) C(31) C(32) 175.0(3) yes
C(15) C(20) C(31) C(33) 57.0(4) yes
C(15) C(20) C(31) C(34) -65.0(4) yes
C(16) C(15) C(20) C(19) 6.5(5) yes
C(16) C(15) C(20) C(31) -169.3(3) yes
C(16) C(17) C(18) C(19) 3.1(6) yes
C(16) C(17) C(18) C(30) -179.1(4) yes
C(17) C(16) C(15) C(20) -6.7(5) yes
C(17) C(18) C(19) C(20) -3.1(5) yes
C(18) C(19) C(20) C(31) 174.2(3) yes
C(19) C(20) C(31) C(32) -0.7(5) yes
C(19) C(20) C(31) C(33) -118.6(4) yes
C(19) C(20) C(31) C(34) 119.4(4) yes
C(20) C(19) C(18) C(30) 179.0(4) yes
C(35) O(4) Ta(2) C(41) 19.1(2) yes
C(35) O(4) Ta(2) C(42) 72.6(2) yes
C(35) C(36) C(37) C(38) 0.3(5) yes
C(35) C(36) C(55) C(56) -59.1(4) yes
C(35) C(36) C(55) C(57) 62.0(4) yes
C(35) C(36) C(55) C(58) -179.3(3) yes
C(35) C(40) C(39) C(38) 0.6(5) yes
C(35) C(40) C(41) C(43) -78.3(4) yes
C(36) C(35) C(40) C(39) -1.7(5) yes
C(36) C(35) C(40) C(41) -178.1(3) yes
C(36) C(37) C(38) C(39) -1.4(6) yes
C(36) C(37) C(38) C(59) 174.8(3) yes
C(37) C(36) C(35) C(40) 1.3(5) yes
C(37) C(36) C(55) C(56) 118.3(4) yes
C(37) C(36) C(55) C(57) -120.6(4) yes
C(37) C(36) C(55) C(58) -1.9(5) yes
C(37) C(38) C(39) C(40) 0.9(5) yes
C(38) C(37) C(36) C(55) -177.2(3) yes
C(38) C(39) C(40) C(41) 176.5(3) yes
C(39) C(40) C(41) C(43) 105.6(4) yes
C(40) C(35) C(36) C(55) 178.8(3) yes
C(40) C(39) C(38) C(59) -175.2(3) yes
C(40) C(41) Ta(2) C(42) -138.0(3) yes
C(40) C(41) C(43) C(42) 150.3(3) yes
C(40) C(41) C(43) C(44) -22.3(5) yes
C(41) Ta(2) O(5) C(42) 62.2(2) yes
C(41) Ta(2) O(5) Li(1) -98.2(3) yes
C(41) Ta(2) O(6) C(49) -33(1) yes
C(41) Ta(2) C(42) C(43) 25.4(2) yes
C(41) Ta(2) C(42) C(47) 146.5(4) yes
C(41) C(43) C(42) C(47) -162.7(3) yes
C(41) C(43) C(44) C(45) 173.0(3) yes
C(42) Ta(2) O(5) Li(1) -160.4(3) yes
C(42) Ta(2) O(6) C(49) 2.9(10) yes
C(42) Ta(2) C(41) C(43) -23.9(2) yes
C(42) C(43) C(44) C(45) 0.6(5) yes
C(42) C(47) C(46) C(45) 4.9(5) yes
C(42) C(47) C(48) C(50) -99.7(4) yes
C(43) C(42) O(5) Li(1) 83.5(7) yes
C(43) C(42) C(47) C(46) -13.3(5) yes
C(43) C(42) C(47) C(48) 157.1(3) yes
C(43) C(44) C(45) C(46) -8.6(5) yes
C(43) C(44) C(45) C(60) 171.8(3) yes
C(44) C(43) C(42) C(47) 10.7(5) yes
C(44) C(45) C(46) C(47) 5.8(5) yes
C(44) C(45) C(60) C(61) 1.2(5) yes
C(44) C(45) C(60) C(62) 123.2(4) yes
C(44) C(45) C(60) C(63) -118.2(4) yes
C(45) C(46) C(47) C(48) -165.1(3) yes
C(46) C(45) C(60) C(61) -178.4(3) yes
C(46) C(45) C(60) C(62) -56.4(5) yes
C(46) C(45) C(60) C(63) 62.3(4) yes
C(46) C(47) C(48) C(50) 70.1(4) yes
C(47) C(42) O(5) Li(1) -108.0(6) yes
C(47) C(46) C(45) C(60) -174.6(3) yes
C(47) C(48) C(50) C(49) 62.7(4) yes
C(47) C(48) C(50) C(51) -120.3(4) yes
C(48) C(50) C(49) C(54) 172.3(3) yes
C(48) C(50) C(51) C(52) -175.2(4) yes
C(49) C(50) C(51) C(52) 1.9(6) yes
C(49) C(54) C(53) C(52) -1.1(6) yes
C(49) C(54) C(65) C(66) -63.7(5) yes
C(49) C(54) C(65) C(67) 59.6(5) yes
C(49) C(54) C(65) C(68) 177.1(4) yes
C(50) C(49) C(54) C(53) 4.1(6) yes
C(50) C(49) C(54) C(65) -173.1(4) yes
C(50) C(51) C(52) C(53) 1.1(6) yes
C(50) C(51) C(52) C(64) 178.8(4) yes
C(51) C(50) C(49) C(54) -4.6(6) yes
C(51) C(52) C(53) C(54) -1.5(7) yes
C(52) C(53) C(54) C(65) 176.3(4) yes
C(53) C(54) C(65) C(66) 119.1(4) yes
C(53) C(54) C(65) C(67) -117.6(4) yes
C(53) C(54) C(65) C(68) -0.1(6) yes
C(54) C(53) C(52) C(64) -179.2(4) yes
C(69) O(7) C(72) C(71) 1.7(5) yes
C(69) C(70) C(71) C(72) 36.8(7) yes
C(69) C(70) C(71) C(84) -65(1) yes
C(69) C(70) C(84) C(71) 110.9(8) yes
C(69) C(84) C(70) C(71) -110.9(8) yes
C(69) C(84) C(71) C(70) 71(1) yes
C(69) C(84) C(71) C(72) -14(1) yes
C(70) C(69) O(7) C(72) 23.2(6) yes
C(70) C(69) O(7) Li(1) -144.3(5) yes
C(70) C(69) C(84) C(71) -77(1) yes
C(70) C(84) C(71) C(72) -85(1) yes
C(71) C(70) C(69) C(84) 59(1) yes
C(71) C(72) O(7) Li(1) 169.1(4) yes
C(72) O(7) C(69) C(84) -10.6(8) yes
C(72) C(71) C(70) C(84) 102(1) yes
C(73) O(8) C(76) C(75) -4.1(7) yes
C(73) C(74) C(75) C(76) 15.5(8) yes
C(74) C(73) O(8) C(76) 13.4(7) yes
C(74) C(73) O(8) Li(1) -179.7(5) yes
C(75) C(76) O(8) Li(1) -170.3(5) yes
C(77) C(78) C(79) C(80) 0(1) yes
C(77) C(82) C(81) C(80) 0(1) yes
C(78) C(77) C(82) C(81) 0(1) yes
C(78) C(79) C(80) C(81) 0(1) yes
C(79) C(78) C(77) C(82) 0(1) yes
C(79) C(78) C(77) C(83) 175(1) yes
C(79) C(80) C(81) C(82) -1(1) yes
C(81) C(82) C(77) C(83) -176.5(8) yes
C(84) C(69) O(7) Li(1) -178.1(6) yes
C(84) C(69) O(7) Li(1) -178.1(6) yes
