#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179457 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335479.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_4335479
loop_
_publ_author_name
'Miki Matsumoto'
'Yoshiki Ozawa'
'Atsushi Yagasaki'
'Yang Zhe'
_publ_contact_author_address
;Department of Chemistry
Kwansei Gakuin University
Sanda
669-1337
Japan
;
_publ_contact_author_email       yagasaki@kwansei.ac.jp
_publ_contact_author_fax         81(79)5658397
_publ_contact_author_name        'Yagasaki, Atsushi'
_publ_contact_author_phone       81(79)5658396
_publ_section_title
;
 Decatantalate-The Last Member of the Group 5 Decametalate Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7825
_journal_page_last               7827
_journal_paper_doi               10.1021/ic400864e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '{(C4 H9)4 N}6 [Ta10 O28], 6(H2 O)'
_chemical_formula_sum            'C96 H228 N6 O34 Ta10'
_chemical_formula_weight         3820.34
_chemical_name_systematic
;
 hexakis(tetrabutylammonium)decatantalate, hexahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8517(8)
_cell_length_b                   19.3635(10)
_cell_length_c                   21.9354(11)
_cell_measurement_temperature    292(2)
_cell_volume                     6719.4(6)
_computing_cell_refinement       'Crystal Clear (Rigaku, 2008)'
_computing_data_collection       'Crystal Clear (Rigaku, 2008)'
_computing_data_reduction
'CrystalClear (Rigaku, 2008), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'fixed-Χ diffractometer'
_diffrn_measurement_device_type  'RIGAKU SCX mini'
_diffrn_measurement_method       'ω oscillatin'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68646
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    8.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         15351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+5.4042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                9166
_reflns_number_total             15351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400864e_si_001_1.cif
_cod_data_source_block           ya1212_292k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ta1A Ta 0.090493(19) 0.020244(17) 0.542846(15) 0.03733(10) Uani 1 1 d .
Ta2A Ta 0.01485(2) -0.05575(2) 0.662811(16) 0.04858(11) Uani 1 1 d .
Ta2B Ta 0.16640(2) 0.09523(2) 0.422878(17) 0.04926(11) Uani 1 1 d .
Ta3A Ta -0.09973(2) 0.069887(19) 0.589956(16) 0.04466(11) Uani 1 1 d .
Ta3B Ta -0.02424(2) 0.146260(18) 0.468223(16) 0.04333(10) Uani 1 1 d .
OA1 O -0.0317(3) -0.0309(2) 0.5495(2) 0.0387(13) Uani 1 1 d .
OB1 O 0.0160(3) 0.1022(2) 0.5550(2) 0.0397(13) Uani 1 1 d .
OB2 O 0.1174(3) -0.0728(2) 0.5075(2) 0.0390(13) Uani 1 1 d .
OC1 O -0.0388(3) 0.0359(3) 0.6616(2) 0.0521(15) Uani 1 1 d .
OC2 O -0.1885(3) 0.0033(3) 0.5906(2) 0.0515(15) Uani 1 1 d .
OC3 O 0.0919(3) 0.1677(3) 0.4555(2) 0.0461(14) Uani 1 1 d .
OC4 O -0.0596(3) 0.1343(3) 0.3839(2) 0.0455(14) Uani 1 1 d .
OD1 O 0.0967(4) 0.0981(3) 0.3456(2) 0.0552(16) Uani 1 1 d .
OE1 O 0.1127(3) -0.0021(3) 0.6241(2) 0.0498(15) Uani 1 1 d .
OE2 O 0.1814(3) 0.0671(3) 0.5148(2) 0.0476(14) Uani 1 1 d .
OF1 O -0.1470(4) 0.1466(3) 0.6127(3) 0.0589(17) Uani 1 1 d .
OF2 O -0.0704(4) 0.2250(3) 0.4890(3) 0.0599(16) Uani 1 1 d .
OG1 O 0.0520(4) -0.0727(3) 0.7390(3) 0.0719(19) Uani 1 1 d .
OG2 O 0.2599(4) 0.1398(3) 0.4088(3) 0.072(2) Uani 1 1 d .
OW1 O 0.2078(6) 0.2787(5) 0.4303(4) 0.135(3) Uani 1 1 d .
OW2 O 0.1384(6) -0.1909(5) 0.7512(5) 0.147(4) Uani 1 1 d .
OW3 O -0.1915(5) 0.2706(4) 0.5673(4) 0.117(3) Uani 1 1 d .
N1 N 0.3336(5) -0.1428(5) 0.5765(4) 0.075(2) Uani 1 1 d .
C1 C 0.3139(8) -0.0748(6) 0.6113(6) 0.105(4) Uani 1 1 d .
H1A H 0.3553 -0.0409 0.6002 0.125 Uiso 1 1 calc R
H1B H 0.2594 -0.0586 0.5945 0.125 Uiso 1 1 calc R
C2 C 0.3116(8) -0.0724(7) 0.6770(6) 0.102(4) Uani 1 1 d .
H2A H 0.3620 -0.0947 0.6951 0.123 Uiso 1 1 calc R
H2B H 0.2631 -0.0986 0.6889 0.123 Uiso 1 1 calc R
C3 C 0.3067(9) -0.0033(7) 0.7016(7) 0.122(5) Uani 1 1 d .
H3A H 0.3568 0.0215 0.6909 0.146 Uiso 1 1 calc R
H3B H 0.2585 0.0194 0.6809 0.146 Uiso 1 1 calc R
C4 C 0.2998(14) 0.0043(9) 0.7633(8) 0.208(10) Uani 1 1 d .
H4A H 0.2937 0.0524 0.7728 0.311 Uiso 1 1 calc R
H4B H 0.3496 -0.0135 0.7850 0.311 Uiso 1 1 calc R
H4C H 0.2511 -0.0205 0.7754 0.311 Uiso 1 1 calc R
C5 C 0.2695(7) -0.1980(7) 0.5898(7) 0.115(5) Uani 1 1 d .
H5A H 0.2204 -0.1729 0.6021 0.138 Uiso 1 1 calc R
H5B H 0.2529 -0.2182 0.5504 0.138 Uiso 1 1 calc R
C6 C 0.2769(10) -0.2466(11) 0.6248(13) 0.31(2) Uani 1 1 d .
H6A H 0.2837 -0.2276 0.6657 0.376 Uiso 1 1 calc R
H6B H 0.3299 -0.2692 0.6171 0.376 Uiso 1 1 calc R
C7 C 0.2089(8) -0.3043(8) 0.6264(8) 0.154(8) Uani 1 1 d .
H7A H 0.2033 -0.3179 0.6684 0.185 Uiso 1 1 calc R
H7B H 0.1550 -0.2856 0.6108 0.185 Uiso 1 1 calc R
C8 C 0.2278(11) -0.3638(11) 0.5916(8) 0.199(10) Uani 1 1 d .
H8A H 0.1835 -0.3972 0.5943 0.298 Uiso 1 1 calc R
H8B H 0.2804 -0.3834 0.6075 0.298 Uiso 1 1 calc R
H8C H 0.2324 -0.3510 0.5497 0.298 Uiso 1 1 calc R
C9 C 0.4223(5) -0.1655(6) 0.5965(5) 0.080(3) Uani 1 1 d .
H9A H 0.4599 -0.1262 0.5939 0.096 Uiso 1 1 calc R
H9B H 0.4233 -0.1794 0.6391 0.096 Uiso 1 1 calc R
C10 C 0.4555(6) -0.2238(6) 0.5600(5) 0.090(4) Uani 1 1 d .
H10A H 0.4628 -0.2084 0.5185 0.108 Uiso 1 1 calc R
H10B H 0.4153 -0.2616 0.5582 0.108 Uiso 1 1 calc R
C11 C 0.5404(7) -0.2487(7) 0.5892(6) 0.108(4) Uani 1 1 d .
H11A H 0.5817 -0.2121 0.5868 0.129 Uiso 1 1 calc R
H11B H 0.5341 -0.2584 0.6320 0.129 Uiso 1 1 calc R
C12 C 0.5731(8) -0.3131(8) 0.5587(7) 0.149(6) Uani 1 1 d .
H12A H 0.6249 -0.3277 0.5799 0.223 Uiso 1 1 calc R
H12B H 0.5832 -0.3030 0.5170 0.223 Uiso 1 1 calc R
H12C H 0.5319 -0.3493 0.5601 0.223 Uiso 1 1 calc R
C13 C 0.3221(6) -0.1250(7) 0.5096(5) 0.092(4) Uani 1 1 d .
H13A H 0.3307 -0.1670 0.4867 0.111 Uiso 1 1 calc R
H13B H 0.2637 -0.1115 0.5012 0.111 Uiso 1 1 calc R
C14 C 0.3760(8) -0.0704(7) 0.4845(6) 0.104(4) Uani 1 1 d .
H14A H 0.4333 -0.0753 0.5024 0.125 Uiso 1 1 calc R
H14B H 0.3552 -0.0255 0.4962 0.125 Uiso 1 1 calc R
C15 C 0.3773(7) -0.0738(8) 0.4143(6) 0.116(5) Uani 1 1 d .
H15A H 0.4048 -0.1162 0.4031 0.139 Uiso 1 1 calc R
H15B H 0.3196 -0.0751 0.3968 0.139 Uiso 1 1 calc R
C16 C 0.4213(10) -0.0148(8) 0.3880(7) 0.168(7) Uani 1 1 d .
H16A H 0.4206 -0.0199 0.3444 0.252 Uiso 1 1 calc R
H16B H 0.4788 -0.0134 0.4047 0.252 Uiso 1 1 calc R
H16C H 0.3933 0.0274 0.3978 0.252 Uiso 1 1 calc R
N2 N 0.1648(7) 0.2886(6) 0.6127(5) 0.108(3) Uani 1 1 d .
C17 C 0.0950(10) 0.3089(8) 0.5657(6) 0.128(5) Uani 1 1 d .
H17A H 0.0617 0.2681 0.5550 0.154 Uiso 1 1 calc R
H17B H 0.1207 0.3242 0.5291 0.154 Uiso 1 1 calc R
C18 C 0.0339(11) 0.3671(9) 0.5861(7) 0.143(6) Uani 1 1 d .
H18A H -0.0038 0.3486 0.6152 0.172 Uiso 1 1 calc R
H18B H 0.0663 0.4043 0.6056 0.172 Uiso 1 1 calc R
C19 C -0.0168(12) 0.3940(8) 0.5307(8) 0.147(6) Uani 1 1 d .
H19A H -0.0421 0.3556 0.5077 0.176 Uiso 1 1 calc R
H19B H 0.0201 0.4185 0.5045 0.176 Uiso 1 1 calc R
C20 C -0.0880(12) 0.4439(9) 0.5506(9) 0.186(8) Uani 1 1 d .
H20A H -0.1207 0.4599 0.5151 0.279 Uiso 1 1 calc R
H20B H -0.0627 0.4826 0.5721 0.279 Uiso 1 1 calc R
H20C H -0.1241 0.4196 0.5769 0.279 Uiso 1 1 calc R
C21 C 0.1313(8) 0.2679(7) 0.6731(5) 0.106(4) Uani 1 1 d .
H21A H 0.1056 0.3080 0.6909 0.127 Uiso 1 1 calc R
H21B H 0.1785 0.2539 0.7006 0.127 Uiso 1 1 calc R
C22 C 0.0665(10) 0.2094(8) 0.6687(7) 0.152(6) Uani 1 1 d .
H22A H 0.0908 0.1701 0.6489 0.182 Uiso 1 1 calc R
H22B H 0.0174 0.2244 0.6435 0.182 Uiso 1 1 calc R
C23 C 0.0379(10) 0.1868(9) 0.7319(7) 0.142(6) Uani 1 1 d .
H23A H 0.0326 0.2267 0.7580 0.170 Uiso 1 1 calc R
H23B H -0.0166 0.1639 0.7272 0.170 Uiso 1 1 calc R
C24 C 0.1026(11) 0.1386(10) 0.7594(8) 0.192(9) Uani 1 1 d .
H24A H 0.0866 0.1244 0.7990 0.288 Uiso 1 1 calc R
H24B H 0.1563 0.1615 0.7635 0.288 Uiso 1 1 calc R
H24C H 0.1066 0.0989 0.7336 0.288 Uiso 1 1 calc R
C25 C 0.2122(10) 0.2291(8) 0.5839(6) 0.124(5) Uani 1 1 d .
H25A H 0.1733 0.1910 0.5763 0.149 Uiso 1 1 calc R
H25B H 0.2304 0.2443 0.5447 0.149 Uiso 1 1 calc R
C26 C 0.2895(11) 0.2029(8) 0.6226(8) 0.150(6) Uani 1 1 d .
H26A H 0.2659 0.1799 0.6569 0.180 Uiso 1 1 calc R
H26B H 0.3162 0.2444 0.6393 0.180 Uiso 1 1 calc R
C27 C 0.375(3) 0.1492(19) 0.6039(11) 0.33(2) Uani 1 1 d .
H27A H 0.4284 0.1634 0.6247 0.392 Uiso 1 1 calc R
H27B H 0.3649 0.1008 0.6122 0.392 Uiso 1 1 calc R
C28 C 0.373(3) 0.159(2) 0.5592(11) 0.32(2) Uani 1 1 d .
H28A H 0.4168 0.1336 0.5407 0.479 Uiso 1 1 calc R
H28B H 0.3822 0.2078 0.5531 0.479 Uiso 1 1 calc R
H28C H 0.3191 0.1462 0.5408 0.479 Uiso 1 1 calc R
C29 C 0.2234(9) 0.3506(7) 0.6267(6) 0.113(5) Uani 1 1 d .
H29A H 0.2671 0.3366 0.6572 0.136 Uiso 1 1 calc R
H29B H 0.1908 0.3870 0.6446 0.136 Uiso 1 1 calc R
C30 C 0.2664(12) 0.3808(9) 0.5716(8) 0.163(7) Uani 1 1 d .
H30A H 0.3039 0.3466 0.5555 0.196 Uiso 1 1 calc R
H30B H 0.2240 0.3928 0.5396 0.196 Uiso 1 1 calc R
C31 C 0.3169(15) 0.4450(10) 0.5917(11) 0.235(12) Uani 1 1 d .
H31A H 0.2797 0.4778 0.6101 0.282 Uiso 1 1 calc R
H31B H 0.3610 0.4322 0.6223 0.282 Uiso 1 1 calc R
C32 C 0.3559(15) 0.4784(9) 0.5389(11) 0.278(15) Uani 1 1 d .
H32A H 0.3877 0.5181 0.5529 0.417 Uiso 1 1 calc R
H32B H 0.3122 0.4924 0.5092 0.417 Uiso 1 1 calc R
H32C H 0.3927 0.4461 0.5207 0.417 Uiso 1 1 calc R
N3 N 0.1896(5) 0.2496(4) 0.2387(3) 0.063(2) Uani 1 1 d .
C33 C 0.2479(7) 0.1949(5) 0.2685(5) 0.079(3) Uani 1 1 d .
H33A H 0.2694 0.2121 0.3080 0.095 Uiso 1 1 calc R
H33B H 0.2144 0.1541 0.2757 0.095 Uiso 1 1 calc R
C34 C 0.3217(7) 0.1737(7) 0.2331(5) 0.101(4) Uani 1 1 d .
H34A H 0.3591 0.2128 0.2289 0.121 Uiso 1 1 calc R
H34B H 0.3018 0.1586 0.1926 0.121 Uiso 1 1 calc R
C35 C 0.3690(9) 0.1155(9) 0.2664(7) 0.147(7) Uani 1 1 d .
H35A H 0.3858 0.1314 0.3073 0.177 Uiso 1 1 calc R
H35B H 0.3300 0.0774 0.2703 0.177 Uiso 1 1 calc R
C36 C 0.4400(13) 0.0903(11) 0.2406(9) 0.226(10) Uani 1 1 d .
H36A H 0.4652 0.0548 0.2663 0.339 Uiso 1 1 calc R
H36B H 0.4799 0.1271 0.2367 0.339 Uiso 1 1 calc R
H36C H 0.4243 0.0715 0.2010 0.339 Uiso 1 1 calc R
C37 C 0.1531(7) 0.2264(6) 0.1777(5) 0.082(3) Uani 1 1 d .
H37A H 0.1991 0.2215 0.1509 0.099 Uiso 1 1 calc R
H37B H 0.1164 0.2627 0.1610 0.099 Uiso 1 1 calc R
C38 C 0.1023(8) 0.1582(7) 0.1758(6) 0.113(5) Uani 1 1 d .
H38A H 0.1397 0.1203 0.1877 0.136 Uiso 1 1 calc R
H38B H 0.0588 0.1607 0.2049 0.136 Uiso 1 1 calc R
C39 C 0.0625(12) 0.1447(10) 0.1143(8) 0.174(8) Uani 1 1 d .
H39A H 0.0172 0.1116 0.1179 0.209 Uiso 1 1 calc R
H39B H 0.0373 0.1873 0.0985 0.209 Uiso 1 1 calc R
C40 C 0.1140(16) 0.1210(14) 0.0741(11) 0.283(15) Uani 1 1 d .
H40A H 0.0830 0.1140 0.0356 0.425 Uiso 1 1 calc R
H40B H 0.1379 0.0780 0.0884 0.425 Uiso 1 1 calc R
H40C H 0.1584 0.1538 0.0693 0.425 Uiso 1 1 calc R
C41 C 0.2384(6) 0.3154(5) 0.2281(4) 0.069(3) Uani 1 1 d .
H41A H 0.1994 0.3492 0.2096 0.083 Uiso 1 1 calc R
H41B H 0.2801 0.3056 0.1987 0.083 Uiso 1 1 calc R
C42 C 0.2836(8) 0.3481(6) 0.2841(5) 0.096(4) Uani 1 1 d .
H42A H 0.3300 0.3188 0.2992 0.115 Uiso 1 1 calc R
H42B H 0.2448 0.3533 0.3162 0.115 Uiso 1 1 calc R
C43 C 0.347(2) 0.4612(13) 0.3043(14) 0.45(3) Uani 1 1 d .
H43A H 0.3590 0.5041 0.2846 0.676 Uiso 1 1 calc R
H43B H 0.3980 0.4429 0.3239 0.676 Uiso 1 1 calc R
H43C H 0.3064 0.4690 0.3343 0.676 Uiso 1 1 calc R
C44 C 0.3178(12) 0.4197(9) 0.2658(7) 0.173(9) Uani 1 1 d .
H44A H 0.3617 0.4113 0.2379 0.207 Uiso 1 1 calc R
H44B H 0.2722 0.4430 0.2426 0.207 Uiso 1 1 calc R
C45 C 0.1226(7) 0.2609(5) 0.2841(5) 0.085(4) Uani 1 1 d .
H45A H 0.1497 0.2780 0.3220 0.102 Uiso 1 1 calc R
H45B H 0.0968 0.2168 0.2927 0.102 Uiso 1 1 calc R
C46 C 0.0537(9) 0.3113(8) 0.2621(7) 0.149(6) Uani 1 1 d .
H46A H 0.0169 0.2898 0.2306 0.179 Uiso 1 1 calc R
H46B H 0.0790 0.3518 0.2447 0.179 Uiso 1 1 calc R
C47 C 0.0012(11) 0.3332(10) 0.3164(10) 0.190(9) Uani 1 1 d .
H47A H -0.0564 0.3405 0.2999 0.228 Uiso 1 1 calc R
H47B H -0.0001 0.2938 0.3437 0.228 Uiso 1 1 calc R
C48 C 0.0206(19) 0.3839(13) 0.3482(13) 0.37(3) Uani 1 1 d .
H48A H -0.0182 0.3883 0.3799 0.554 Uiso 1 1 calc R
H48B H 0.0181 0.4247 0.3233 0.554 Uiso 1 1 calc R
H48C H 0.0769 0.3781 0.3663 0.554 Uiso 1 1 calc R
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'
Ta Ta -0.7052 6.5227 '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
OE2 Ta1A OE1 109.4(2) . .
OE2 Ta1A OB1 97.7(2) . .
OE1 Ta1A OB1 97.8(2) . .
OE2 Ta1A OB2 97.1(2) . .
OE1 Ta1A OB2 97.5(2) . .
OB1 Ta1A OB2 153.9(2) . .
OE2 Ta1A OA1 86.6(2) . 3_556
OE1 Ta1A OA1 164.0(2) . 3_556
OB1 Ta1A OA1 80.08(19) . 3_556
OB2 Ta1A OA1 79.41(19) . 3_556
OE2 Ta1A OA1 163.7(2) . .
OE1 Ta1A OA1 86.8(2) . .
OB1 Ta1A OA1 79.55(19) . .
OB2 Ta1A OA1 80.26(19) . .
OA1 Ta1A OA1 77.2(2) 3_556 .
OE2 Ta1A Ta2B 35.29(16) . .
OE1 Ta1A Ta2B 144.74(16) . .
OB1 Ta1A Ta2B 90.28(14) . .
OB2 Ta1A Ta2B 89.40(14) . .
OA1 Ta1A Ta2B 51.29(12) 3_556 .
OA1 Ta1A Ta2B 128.45(13) . .
OE2 Ta1A Ta2A 144.73(16) . .
OE1 Ta1A Ta2A 35.28(16) . .
OB1 Ta1A Ta2A 90.03(14) . .
OB2 Ta1A Ta2A 90.28(14) . .
OA1 Ta1A Ta2A 128.69(12) 3_556 .
OA1 Ta1A Ta2A 51.53(13) . .
Ta2B Ta1A Ta2A 179.676(15) . .
OE2 Ta1A Ta3A 133.82(17) . .
OE1 Ta1A Ta3A 83.75(16) . .
OB1 Ta1A Ta3A 36.14(14) . .
OB2 Ta1A Ta3A 125.76(14) . .
OA1 Ta1A Ta3A 85.42(12) 3_556 .
OA1 Ta1A Ta3A 45.55(12) . .
Ta2B Ta1A Ta3A 119.678(13) . .
Ta2A Ta1A Ta3A 60.576(10) . .
OE2 Ta1A Ta3B 133.58(17) . 3_556
OE1 Ta1A Ta3B 83.41(17) . 3_556
OB1 Ta1A Ta3B 125.38(14) . 3_556
OB2 Ta1A Ta3B 36.53(14) . 3_556
OA1 Ta1A Ta3B 84.94(13) 3_556 3_556
OA1 Ta1A Ta3B 45.87(12) . 3_556
Ta2B Ta1A Ta3B 119.198(13) . 3_556
Ta2A Ta1A Ta3B 60.526(11) . 3_556
Ta3A Ta1A Ta3B 90.801(12) . 3_556
OE2 Ta1A Ta3B 83.76(17) . .
OE1 Ta1A Ta3B 134.15(16) . .
OB1 Ta1A Ta3B 36.36(15) . .
OB2 Ta1A Ta3B 125.11(14) . .
OA1 Ta1A Ta3B 45.75(12) 3_556 .
OA1 Ta1A Ta3B 84.76(13) . .
Ta2B Ta1A Ta3B 60.737(11) . .
Ta2A Ta1A Ta3B 119.516(13) . .
Ta3A Ta1A Ta3B 58.941(10) . .
Ta3B Ta1A Ta3B 119.571(11) 3_556 .
OE2 Ta1A Ta3A 83.67(17) . 3_556
OE1 Ta1A Ta3A 133.57(17) . 3_556
OB1 Ta1A Ta3A 125.18(15) . 3_556
OB2 Ta1A Ta3A 36.12(14) . 3_556
OA1 Ta1A Ta3A 45.16(12) 3_556 3_556
OA1 Ta1A Ta3A 84.92(12) . 3_556
Ta2B Ta1A Ta3A 60.382(11) . 3_556
Ta2A Ta1A Ta3A 119.343(14) . 3_556
Ta3A Ta1A Ta3A 119.568(11) . 3_556
Ta3B Ta1A Ta3A 58.817(10) 3_556 3_556
Ta3B Ta1A Ta3A 90.383(12) . 3_556
OG1 Ta2A OD1 104.9(3) . 3_556
OG1 Ta2A OC1 107.3(3) . .
OD1 Ta2A OC1 89.4(2) 3_556 .
OG1 Ta2A OC4 103.7(3) . 3_556
OD1 Ta2A OC4 88.9(2) 3_556 3_556
OC1 Ta2A OC4 148.3(2) . 3_556
OG1 Ta2A OE1 105.4(3) . .
OD1 Ta2A OE1 149.7(2) 3_556 .
OC1 Ta2A OE1 83.0(2) . .
OC4 Ta2A OE1 82.7(2) 3_556 .
OG1 Ta2A OA1 177.0(2) . .
OD1 Ta2A OA1 77.63(18) 3_556 .
OC1 Ta2A OA1 73.95(19) . .
OC4 Ta2A OA1 74.77(18) 3_556 .
OE1 Ta2A OA1 72.05(18) . .
OG1 Ta2A Ta1A 136.0(2) . .
OD1 Ta2A Ta1A 119.02(15) 3_556 .
OC1 Ta2A Ta1A 76.49(15) . .
OC4 Ta2A Ta1A 76.77(14) 3_556 .
OE1 Ta2A Ta1A 30.66(14) . .
OA1 Ta2A Ta1A 41.39(10) . .
OG1 Ta2A Ta3A 135.9(2) . .
OD1 Ta2A Ta3A 78.49(16) 3_556 .
OC1 Ta2A Ta3A 28.93(15) . .
OC4 Ta2A Ta3A 120.39(14) 3_556 .
OE1 Ta2A Ta3A 80.83(15) . .
OA1 Ta2A Ta3A 45.65(10) . .
Ta1A Ta2A Ta3A 60.919(10) . .
OG1 Ta2A Ta3B 132.7(2) . 3_556
OD1 Ta2A Ta3B 77.87(17) 3_556 3_556
OC1 Ta2A Ta3B 119.94(15) . 3_556
OC4 Ta2A Ta3B 29.42(14) 3_556 3_556
OE1 Ta2A Ta3B 80.69(15) . 3_556
OA1 Ta2A Ta3B 46.01(11) . 3_556
Ta1A Ta2A Ta3B 61.040(11) . 3_556
Ta3A Ta2A Ta3B 91.290(13) . 3_556
OG1 Ta2A Ta2B 134.2(2) . 3_556
OD1 Ta2A Ta2B 29.22(15) 3_556 3_556
OC1 Ta2A Ta2B 81.19(16) . 3_556
OC4 Ta2A Ta2B 82.01(14) 3_556 3_556
OE1 Ta2A Ta2B 120.46(14) . 3_556
OA1 Ta2A Ta2B 48.41(10) . 3_556
Ta1A Ta2A Ta2B 89.800(12) . 3_556
Ta3A Ta2A Ta2B 59.527(11) . 3_556
Ta3B Ta2A Ta2B 59.801(11) 3_556 3_556
OG2 Ta2B OD1 105.6(3) . .
OG2 Ta2B OC2 106.8(3) . 3_556
OD1 Ta2B OC2 89.6(2) . 3_556
OG2 Ta2B OC3 104.0(3) . .
OD1 Ta2B OC3 88.6(2) . .
OC2 Ta2B OC3 148.4(2) 3_556 .
OG2 Ta2B OE2 104.6(3) . .
OD1 Ta2B OE2 149.8(2) . .
OC2 Ta2B OE2 83.2(2) 3_556 .
OC3 Ta2B OE2 82.6(2) . .
OG2 Ta2B OA1 176.5(2) . 3_556
OD1 Ta2B OA1 77.73(19) . 3_556
OC2 Ta2B OA1 74.00(18) 3_556 3_556
OC3 Ta2B OA1 74.77(17) . 3_556
OE2 Ta2B OA1 72.07(17) . 3_556
OG2 Ta2B Ta1A 135.2(2) . .
OD1 Ta2B Ta1A 119.16(16) . .
OC2 Ta2B Ta1A 76.71(15) 3_556 .
OC3 Ta2B Ta1A 76.68(14) . .
OE2 Ta2B Ta1A 30.63(13) . .
OA1 Ta2B Ta1A 41.44(11) 3_556 .
OG2 Ta2B Ta3A 135.5(2) . 3_556
OD1 Ta2B Ta3A 78.38(17) . 3_556
OC2 Ta2B Ta3A 28.98(15) 3_556 3_556
OC3 Ta2B Ta3A 120.45(14) . 3_556
OE2 Ta2B Ta3A 81.32(14) . 3_556
OA1 Ta2B Ta3A 45.72(10) 3_556 3_556
Ta1A Ta2B Ta3A 61.394(11) . 3_556
OG2 Ta2B Ta3B 133.3(2) . .
OD1 Ta2B Ta3B 77.42(16) . .
OC2 Ta2B Ta3B 119.85(15) 3_556 .
OC3 Ta2B Ta3B 29.60(14) . .
OE2 Ta2B Ta3B 80.87(14) . .
OA1 Ta2B Ta3B 45.90(11) 3_556 .
Ta1A Ta2B Ta3B 61.113(10) . .
Ta3A Ta2B Ta3B 91.166(12) 3_556 .
OG2 Ta2B Ta2A 134.5(2) . 3_556
OD1 Ta2B Ta2A 28.95(16) . 3_556
OC2 Ta2B Ta2A 81.46(16) 3_556 3_556
OC3 Ta2B Ta2A 81.85(15) . 3_556
OE2 Ta2B Ta2A 120.85(13) . 3_556
OA1 Ta2B Ta2A 48.78(11) 3_556 3_556
Ta1A Ta2B Ta2A 90.218(12) . 3_556
Ta3A Ta2B Ta2A 59.621(11) 3_556 3_556
Ta3B Ta2B Ta2A 59.501(11) . 3_556
OF1 Ta3A OC2 104.0(2) . .
OF1 Ta3A OC1 105.1(3) . .
OC2 Ta3A OC1 95.5(2) . .
OF1 Ta3A OB1 104.4(2) . .
OC2 Ta3A OB1 148.7(2) . .
OC1 Ta3A OB1 89.8(2) . .
OF1 Ta3A OB2 103.4(2) . 3_556
OC2 Ta3A OB2 88.6(2) . 3_556
OC1 Ta3A OB2 149.3(2) . 3_556
OB1 Ta3A OB2 72.10(19) . 3_556
OF1 Ta3A OA1 174.6(2) . .
OC2 Ta3A OA1 78.73(19) . .
OC1 Ta3A OA1 79.08(19) . .
OB1 Ta3A OA1 72.00(17) . .
OB2 Ta3A OA1 71.87(17) 3_556 .
OF1 Ta3A Ta3B 91.97(18) . .
OC2 Ta3A Ta3B 127.35(16) . .
OC1 Ta3A Ta3B 128.53(16) . .
OB1 Ta3A Ta3B 38.77(14) . .
OB2 Ta3A Ta3B 38.75(13) 3_556 .
OA1 Ta3A Ta3B 82.75(11) . .
OF1 Ta3A Ta2B 133.64(19) . 3_556
OC2 Ta3A Ta2B 29.95(15) . 3_556
OC1 Ta3A Ta2B 83.21(17) . 3_556
OB1 Ta3A Ta2B 121.43(13) . 3_556
OB2 Ta3A Ta2B 85.48(13) 3_556 3_556
OA1 Ta3A Ta2B 49.53(11) . 3_556
Ta3B Ta3A Ta2B 118.631(14) . 3_556
OF1 Ta3A Ta2A 134.69(19) . .
OC2 Ta3A Ta2A 83.37(16) . .
OC1 Ta3A Ta2A 29.93(16) . .
OB1 Ta3A Ta2A 86.13(13) . .
OB2 Ta3A Ta2A 121.62(12) 3_556 .
OA1 Ta3A Ta2A 49.82(12) . .
Ta3B Ta3A Ta2A 119.218(13) . .
Ta2B Ta3A Ta2A 60.854(12) 3_556 .
OF1 Ta3A Ta1A 137.17(19) . .
OC2 Ta3A Ta1A 118.78(15) . .
OC1 Ta3A Ta1A 74.94(15) . .
OB1 Ta3A Ta1A 33.78(13) . .
OB2 Ta3A Ta1A 76.42(12) 3_556 .
OA1 Ta3A Ta1A 40.09(11) . .
Ta3B Ta3A Ta1A 60.714(10) . .
Ta2B Ta3A Ta1A 89.188(12) 3_556 .
Ta2A Ta3A Ta1A 58.505(10) . .
OF1 Ta3A Ta1A 136.14(19) . 3_556
OC2 Ta3A Ta1A 74.47(16) . 3_556
OC1 Ta3A Ta1A 118.75(16) . 3_556
OB1 Ta3A Ta1A 75.95(14) . 3_556
OB2 Ta3A Ta1A 33.80(12) 3_556 3_556
OA1 Ta3A Ta1A 39.72(12) . 3_556
Ta3B Ta3A Ta1A 60.409(11) . 3_556
Ta2B Ta3A Ta1A 58.224(10) 3_556 3_556
Ta2A Ta3A Ta1A 89.117(12) . 3_556
Ta1A Ta3A Ta1A 60.430(11) . 3_556
OF2 Ta3B OC4 104.7(2) . .
OF2 Ta3B OC3 105.5(2) . .
OC4 Ta3B OC3 96.3(2) . .
OF2 Ta3B OB2 101.9(2) . 3_556
OC4 Ta3B OB2 89.8(2) . 3_556
OC3 Ta3B OB2 149.3(2) . 3_556
OF2 Ta3B OB1 102.7(2) . .
OC4 Ta3B OB1 149.5(2) . .
OC3 Ta3B OB1 88.9(2) . .
OB2 Ta3B OB1 71.70(18) 3_556 .
OF2 Ta3B OA1 172.8(2) . 3_556
OC4 Ta3B OA1 79.74(19) . 3_556
OC3 Ta3B OA1 79.29(19) . 3_556
OB2 Ta3B OA1 72.26(16) 3_556 3_556
OB1 Ta3B OA1 71.78(17) . 3_556
OF2 Ta3B Ta3A 90.05(18) . .
OC4 Ta3B Ta3A 128.42(15) . .
OC3 Ta3B Ta3A 127.31(15) . .
OB2 Ta3B Ta3A 38.67(14) 3_556 .
OB1 Ta3B Ta3A 38.39(12) . .
OA1 Ta3B Ta3A 82.80(11) 3_556 .
OF2 Ta3B Ta2A 135.2(2) . 3_556
OC4 Ta3B Ta2A 30.70(15) . 3_556
OC3 Ta3B Ta2A 83.92(16) . 3_556
OB2 Ta3B Ta2A 86.30(13) 3_556 3_556
OB1 Ta3B Ta2A 121.45(13) . 3_556
OA1 Ta3B Ta2A 49.76(11) 3_556 3_556
Ta3A Ta3B Ta2A 119.206(14) . 3_556
OF2 Ta3B Ta2B 136.10(19) . .
OC4 Ta3B Ta2B 83.86(15) . .
OC3 Ta3B Ta2B 30.81(16) . .
OB2 Ta3B Ta2B 121.41(12) 3_556 .
OB1 Ta3B Ta2B 85.63(13) . .
OA1 Ta3B Ta2B 49.26(11) 3_556 .
Ta3A Ta3B Ta2B 118.495(13) . .
Ta2A Ta3B Ta2B 60.699(11) 3_556 .
OF2 Ta3B Ta1A 135.07(19) . 3_556
OC4 Ta3B Ta1A 75.23(15) . 3_556
OC3 Ta3B Ta1A 119.26(15) . 3_556
OB2 Ta3B Ta1A 34.11(12) 3_556 3_556
OB1 Ta3B Ta1A 76.05(13) . 3_556
OA1 Ta3B Ta1A 40.01(11) 3_556 3_556
Ta3A Ta3B Ta1A 60.773(10) . 3_556
Ta2A Ta3B Ta1A 58.434(10) 3_556 3_556
Ta2B Ta3B Ta1A 88.835(12) . 3_556
OF2 Ta3B Ta1A 135.6(2) . .
OC4 Ta3B Ta1A 119.57(15) . .
OC3 Ta3B Ta1A 74.78(15) . .
OB2 Ta3B Ta1A 76.09(13) 3_556 .
OB1 Ta3B Ta1A 33.67(13) . .
OA1 Ta3B Ta1A 39.86(11) 3_556 .
Ta3A Ta3B Ta1A 60.345(10) . .
Ta2A Ta3B Ta1A 89.209(12) 3_556 .
Ta2B Ta3B Ta1A 58.150(10) . .
Ta1A Ta3B Ta1A 60.429(11) 3_556 .
Ta1A OA1 Ta1A 102.8(2) 3_556 .
Ta1A OA1 Ta3A 95.11(18) 3_556 .
Ta1A OA1 Ta3A 94.36(18) . .
Ta1A OA1 Ta3B 94.39(17) 3_556 3_556
Ta1A OA1 Ta3B 94.12(17) . 3_556
Ta3A OA1 Ta3B 165.5(2) . 3_556
Ta1A OA1 Ta2B 87.27(16) 3_556 3_556
Ta1A OA1 Ta2B 169.9(2) . 3_556
Ta3A OA1 Ta2B 84.75(14) . 3_556
Ta3B OA1 Ta2B 84.85(15) 3_556 3_556
Ta1A OA1 Ta2A 170.1(2) 3_556 .
Ta1A OA1 Ta2A 87.08(16) . .
Ta3A OA1 Ta2A 84.53(14) . .
Ta3B OA1 Ta2A 84.22(15) 3_556 .
Ta2B OA1 Ta2A 82.81(14) 3_556 .
Ta1A OB1 Ta3A 110.1(2) . .
Ta1A OB1 Ta3B 110.0(2) . .
Ta3A OB1 Ta3B 102.8(2) . .
Ta1A OB2 Ta3A 110.1(2) . 3_556
Ta1A OB2 Ta3B 109.4(2) . 3_556
Ta3A OB2 Ta3B 102.6(2) 3_556 3_556
Ta3A OC1 Ta2A 121.1(3) . .
Ta3A OC2 Ta2B 121.1(3) . 3_556
Ta3B OC3 Ta2B 119.6(3) . .
Ta3B OC3 OW1 144.1(3) . .
Ta2B OC3 OW1 93.2(3) . .
Ta3B OC4 Ta2A 119.9(2) . 3_556
Ta2A OD1 Ta2B 121.8(3) 3_556 .
Ta1A OE1 Ta2A 114.1(2) . .
Ta1A OE2 Ta2B 114.1(2) . .
Ta3A OF1 OW3 139.6(3) . .
Ta3B OF2 OW3 138.0(3) . .
Ta2A OG1 OW2 113.1(4) . .
Ta2B OG2 OW1 100.2(3) . .
OG2 OW1 OC3 61.9(2) . .
OF1 OW3 OF2 76.8(2) . .
C13 N1 C9 113.7(8) . .
C13 N1 C5 107.9(9) . .
C9 N1 C5 111.2(8) . .
C13 N1 C1 105.5(9) . .
C9 N1 C1 108.3(8) . .
C5 N1 C1 110.0(9) . .
C2 C1 N1 122.2(11) . .
C2 C1 H1A 106.8 . .
N1 C1 H1A 106.8 . .
C2 C1 H1B 106.8 . .
N1 C1 H1B 106.8 . .
H1A C1 H1B 106.6 . .
C1 C2 C3 114.1(13) . .
C1 C2 H2A 108.7 . .
C3 C2 H2A 108.7 . .
C1 C2 H2B 108.7 . .
C3 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
C4 C3 C2 118.5(15) . .
C4 C3 H3A 107.7 . .
C2 C3 H3A 107.7 . .
C4 C3 H3B 107.7 . .
C2 C3 H3B 107.7 . .
H3A C3 H3B 107.1 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N1 128.9(14) . .
C6 C5 H5A 105.1 . .
N1 C5 H5A 105.1 . .
C6 C5 H5B 105.1 . .
N1 C5 H5B 105.1 . .
H5A C5 H5B 105.9 . .
C5 C6 C7 122.0(19) . .
C5 C6 H6A 106.8 . .
C7 C6 H6A 106.8 . .
C5 C6 H6B 106.8 . .
C7 C6 H6B 106.8 . .
H6A C6 H6B 106.7 . .
C8 C7 C6 113.6(16) . .
C8 C7 H7A 108.9 . .
C6 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
C6 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N1 114.5(9) . .
C10 C9 H9A 108.6 . .
N1 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
N1 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C9 C10 C11 110.1(9) . .
C9 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.2 . .
C12 C11 C10 112.9(11) . .
C12 C11 H11A 109.0 . .
C10 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C10 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N1 119.1(10) . .
C14 C13 H13A 107.5 . .
N1 C13 H13A 107.5 . .
C14 C13 H13B 107.5 . .
N1 C13 H13B 107.5 . .
H13A C13 H13B 107.0 . .
C13 C14 C15 112.6(12) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C16 C15 C14 113.2(13) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 N2 C17 112.6(10) . .
C21 N2 C25 111.7(11) . .
C17 N2 C25 105.7(11) . .
C21 N2 C29 105.8(10) . .
C17 N2 C29 109.9(12) . .
C25 N2 C29 111.3(10) . .
N2 C17 C18 115.4(12) . .
N2 C17 H17A 108.4 . .
C18 C17 H17A 108.4 . .
N2 C17 H17B 108.4 . .
C18 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 109.1(13) . .
C19 C18 H18A 109.9 . .
C17 C18 H18A 109.9 . .
C19 C18 H18B 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C18 C19 C20 110.2(15) . .
C18 C19 H19A 109.6 . .
C20 C19 H19A 109.6 . .
C18 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 C22 114.4(10) . .
N2 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
N2 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 112.8(11) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 108.0(15) . .
C24 C23 H23A 110.1 . .
C22 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
C22 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N2 114.6(12) . .
C26 C25 H25A 108.6 . .
N2 C25 H25A 108.6 . .
C26 C25 H25B 108.6 . .
N2 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 131.4(15) . .
C25 C26 H26A 104.4 . .
C27 C26 H26A 104.4 . .
C25 C26 H26B 104.4 . .
C27 C26 H26B 104.4 . .
H26A C26 H26B 105.6 . .
C28 C27 C26 98(5) . .
C28 C27 H27A 112.2 . .
C26 C27 H27A 112.2 . .
C28 C27 H27B 112.2 . .
C26 C27 H27B 112.2 . .
H27A C27 H27B 109.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N2 C29 C30 115.5(12) . .
N2 C29 H29A 108.4 . .
C30 C29 H29A 108.4 . .
N2 C29 H29B 108.4 . .
C30 C29 H29B 108.4 . .
H29A C29 H29B 107.5 . .
C31 C30 C29 109.4(14) . .
C31 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
C31 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
C32 C31 C30 111(2) . .
C32 C31 H31A 109.4 . .
C30 C31 H31A 109.4 . .
C32 C31 H31B 109.4 . .
C30 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C37 N3 C45 112.6(8) . .
C37 N3 C41 106.7(7) . .
C45 N3 C41 111.4(8) . .
C37 N3 C33 111.4(8) . .
C45 N3 C33 104.4(7) . .
C41 N3 C33 110.4(7) . .
C34 C33 N3 116.0(8) . .
C34 C33 H33A 108.3 . .
N3 C33 H33A 108.3 . .
C34 C33 H33B 108.3 . .
N3 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C33 C34 C35 109.5(10) . .
C33 C34 H34A 109.8 . .
C35 C34 H34A 109.8 . .
C33 C34 H34B 109.8 . .
C35 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
C36 C35 C34 117.3(14) . .
C36 C35 H35A 108.0 . .
C34 C35 H35A 108.0 . .
C36 C35 H35B 108.0 . .
C34 C35 H35B 108.0 . .
H35A C35 H35B 107.2 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N3 C37 C38 116.9(9) . .
N3 C37 H37A 108.1 . .
C38 C37 H37A 108.1 . .
N3 C37 H37B 108.1 . .
C38 C37 H37B 108.1 . .
H37A C37 H37B 107.3 . .
C39 C38 C37 111.5(13) . .
C39 C38 H38A 109.3 . .
C37 C38 H38A 109.3 . .
C39 C38 H38B 109.3 . .
C37 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
C40 C39 C38 115(2) . .
C40 C39 H39A 108.5 . .
C38 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
C38 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N3 C41 C42 116.4(8) . .
N3 C41 H41A 108.2 . .
C42 C41 H41A 108.2 . .
N3 C41 H41B 108.2 . .
C42 C41 H41B 108.2 . .
H41A C41 H41B 107.3 . .
C41 C42 C44 108.6(10) . .
C41 C42 H42A 110.0 . .
C44 C42 H42A 110.0 . .
C41 C42 H42B 110.0 . .
C44 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C43 C44 C42 122(2) . .
C43 C44 H44A 106.9 . .
C42 C44 H44A 106.9 . .
C43 C44 H44B 106.9 . .
C42 C44 H44B 106.9 . .
H44A C44 H44B 106.7 . .
N3 C45 C46 113.8(9) . .
N3 C45 H45A 108.8 . .
C46 C45 H45A 108.8 . .
N3 C45 H45B 108.8 . .
C46 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C45 C46 C47 110.0(13) . .
C45 C46 H46A 109.7 . .
C47 C46 H46A 109.7 . .
C45 C46 H46B 109.7 . .
C47 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C48 C47 C46 122(2) . .
C48 C47 H47A 106.9 . .
C46 C47 H47A 106.9 . .
C48 C47 H47B 106.9 . .
C46 C47 H47B 106.9 . .
H47A C47 H47B 106.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1A OE2 1.841(5) .
Ta1A OE1 1.846(5) .
Ta1A OB1 2.006(5) .
Ta1A OB2 2.018(5) .
Ta1A OA1 2.186(5) 3_556
Ta1A OA1 2.188(5) .
Ta1A Ta2B 3.2990(5) .
Ta1A Ta2A 3.3058(5) .
Ta1A Ta3A 3.3882(5) .
Ta1A Ta3B 3.3947(5) 3_556
Ta1A Ta3B 3.4005(5) .
Ta1A Ta3A 3.4069(5) 3_556
Ta2A OG1 1.766(6) .
Ta2A OD1 1.948(6) 3_556
Ta2A OC1 1.968(6) .
Ta2A OC4 1.989(5) 3_556
Ta2A OE1 2.091(5) .
Ta2A OA1 2.592(5) .
Ta2A Ta3A 3.3768(5) .
Ta2A Ta3B 3.3777(5) 3_556
Ta2A Ta2B 3.4186(5) 3_556
Ta2B OG2 1.759(6) .
Ta2B OD1 1.964(6) .
Ta2B OC2 1.966(5) 3_556
Ta2B OC3 1.996(5) .
Ta2B OE2 2.088(5) .
Ta2B OA1 2.577(5) 3_556
Ta2B Ta3A 3.3736(6) 3_556
Ta2B Ta3B 3.3881(5) .
Ta2B Ta2A 3.4186(5) 3_556
Ta3A OF1 1.750(6) .
Ta3A OC2 1.908(5) .
Ta3A OC1 1.908(5) .
Ta3A OB1 2.127(5) .
Ta3A OB2 2.138(5) 3_556
Ta3A OA1 2.426(5) .
Ta3A Ta3B 3.3399(5) .
Ta3A Ta2B 3.3736(6) 3_556
Ta3A Ta1A 3.4069(5) 3_556
Ta3B OF2 1.764(6) .
Ta3B OC4 1.914(5) .
Ta3B OC3 1.925(5) .
Ta3B OB2 2.142(5) 3_556
Ta3B OB1 2.145(5) .
Ta3B OA1 2.443(5) 3_556
Ta3B Ta2A 3.3777(5) 3_556
Ta3B Ta1A 3.3947(5) 3_556
OA1 Ta1A 2.186(5) 3_556
OA1 Ta3B 2.443(5) 3_556
OA1 Ta2B 2.577(5) 3_556
OB2 Ta3A 2.138(5) 3_556
OB2 Ta3B 2.142(5) 3_556
OC2 Ta2B 1.966(5) 3_556
OC3 OW1 2.903(10) .
OC4 Ta2A 1.989(5) 3_556
OD1 Ta2A 1.948(6) 3_556
OF1 OW3 2.678(9) .
OF2 OW3 2.798(8) .
OG1 OW2 2.673(11) .
OG2 OW1 2.861(12) .
N1 C13 1.507(13) .
N1 C9 1.510(11) .
N1 C5 1.516(13) .
N1 C1 1.563(13) .
C1 C2 1.446(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.447(15) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.372(18) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.216(17) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.55(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.42(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.500(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.530(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.522(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.486(15) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.543(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.475(17) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N2 C21 1.513(14) .
N2 C17 1.515(16) .
N2 C25 1.534(15) .
N2 C29 1.538(14) .
C17 C18 1.570(17) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.505(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.568(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.529(15) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.548(18) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.485(19) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.532(18) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.78(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.00(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.541(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.53(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.49(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
N3 C37 1.493(12) .
N3 C45 1.516(11) .
N3 C41 1.517(11) .
N3 C33 1.524(11) .
C33 C34 1.501(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.515(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.380(18) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.546(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.477(18) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.32(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.519(13) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C44 1.550(17) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.23(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.521(15) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.554(18) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.23(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
