#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179457 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335480.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_4335480
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                 95.1390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5165(3)
_cell_length_b                   19.4161(4)
_cell_length_c                   21.6413(5)
_cell_measurement_temperature    150(1)
_cell_volume                     6493.7(2)
_computing_cell_refinement       'Rapid Auto (Rigaku, 2006)'
_computing_data_collection       'Rapid Auto (Rigaku, 2006)'
_computing_data_reduction
'Rapid Auto (Rigaku, 2006), SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       'ω oscillatin'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_sigmaI/netI    0.0843
_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            94242
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    8.453
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.035
_refine_diff_density_min         -3.501
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         14900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0555
_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)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                10295
_reflns_number_total             14900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400864e_si_001_2.cif
_cod_data_source_block           ya1212_150k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4335480
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1A Ta 0.09207(2) 0.019916(17) 0.545878(18) 0.02658(10) Uani 1 1 d . . .
Ta2A Ta 0.01188(2) -0.054327(19) 0.665546(19) 0.03085(11) Uani 1 1 d . . .
Ta2B Ta 0.17280(2) 0.093385(19) 0.426002(19) 0.03127(11) Uani 1 1 d . . .
Ta3A Ta -0.10313(2) 0.070818(18) 0.587726(18) 0.02904(11) Uani 1 1 d . . .
Ta3B Ta -0.02304(2) 0.145626(18) 0.466350(18) 0.02873(11) Uani 1 1 d . . .
OA1 O -0.0330(4) -0.0309(3) 0.5490(3) 0.0291(14) Uani 1 1 d . . .
OB1 O 0.0170(4) 0.1026(3) 0.5552(3) 0.0266(13) Uani 1 1 d . . .
OB2 O 0.1187(4) -0.0731(3) 0.5113(3) 0.0267(14) Uani 1 1 d . . .
OC1 O -0.0427(4) 0.0380(3) 0.6623(3) 0.0351(15) Uani 1 1 d . . .
OC2 O -0.1952(4) 0.0053(3) 0.5867(3) 0.0313(14) Uani 1 1 d . . .
OC3 O 0.0965(4) 0.1666(3) 0.4562(3) 0.0339(15) Uani 1 1 d . . .
OC4 O -0.0574(4) 0.1339(3) 0.3796(3) 0.0349(15) Uani 1 1 d . . .
OD1 O 0.1032(4) 0.0963(3) 0.3465(3) 0.0347(15) Uani 1 1 d . . .
OE1 O 0.1142(4) -0.0022(3) 0.6290(3) 0.0314(14) Uani 1 1 d . . .
OE2 O 0.1869(4) 0.0661(3) 0.5200(3) 0.0323(15) Uani 1 1 d . . .
OF1 O -0.1511(4) 0.1484(3) 0.6101(3) 0.0365(16) Uani 1 1 d . . .
OF2 O -0.0684(4) 0.2248(3) 0.4862(3) 0.0319(15) Uani 1 1 d . . .
OG1 O 0.0491(4) -0.0701(3) 0.7427(3) 0.0383(16) Uani 1 1 d . . .
OG2 O 0.2689(4) 0.1385(3) 0.4144(3) 0.0435(18) Uani 1 1 d . . .
OW1 O 0.2099(5) 0.2784(4) 0.4335(3) 0.055(2) Uani 1 1 d . . .
OW2 O 0.1317(6) -0.1925(4) 0.7474(4) 0.070(3) Uani 1 1 d . . .
OW3 O -0.1876(5) 0.2759(4) 0.5654(4) 0.061(2) Uani 1 1 d . . .
N1 N 0.3400(5) -0.1444(4) 0.5716(4) 0.0321(18) Uani 1 1 d . . .
C1 C 0.3244(6) -0.0757(5) 0.6032(5) 0.040(2) Uani 1 1 d . . .
H1A H 0.3750 -0.0458 0.5983 0.048 Uiso 1 1 calc R . .
H1B H 0.2737 -0.0536 0.5802 0.048 Uiso 1 1 calc R . .
C2 C 0.3090(7) -0.0760(5) 0.6709(5) 0.047(3) Uani 1 1 d . . .
H2A H 0.3533 -0.1048 0.6943 0.056 Uiso 1 1 calc R . .
H2B H 0.2514 -0.0959 0.6761 0.056 Uiso 1 1 calc R . .
C3 C 0.3135(7) -0.0018(5) 0.6962(5) 0.046(3) Uani 1 1 d . . .
H3A H 0.3727 0.0163 0.6932 0.055 Uiso 1 1 calc R . .
H3B H 0.2730 0.0273 0.6697 0.055 Uiso 1 1 calc R . .
C4 C 0.2915(8) 0.0044(6) 0.7632(6) 0.062(3) Uani 1 1 d . . .
H4A H 0.2958 0.0527 0.7762 0.093 Uiso 1 1 calc R . .
H4B H 0.3322 -0.0234 0.7901 0.093 Uiso 1 1 calc R . .
H4C H 0.2325 -0.0123 0.7665 0.093 Uiso 1 1 calc R . .
C5 C 0.2698(6) -0.1980(5) 0.5823(5) 0.045(3) Uani 1 1 d . . .
H5A H 0.2135 -0.1737 0.5804 0.053 Uiso 1 1 calc R . .
H5B H 0.2668 -0.2309 0.5472 0.053 Uiso 1 1 calc R . .
C6 C 0.2787(6) -0.2387(5) 0.6409(5) 0.044(3) Uani 1 1 d . . .
H6A H 0.2703 -0.2084 0.6766 0.053 Uiso 1 1 calc R . .
H6B H 0.3374 -0.2590 0.6471 0.053 Uiso 1 1 calc R . .
C7 C 0.2104(7) -0.2963(5) 0.6366(5) 0.050(3) Uani 1 1 d . . .
H7A H 0.1540 -0.2767 0.6203 0.061 Uiso 1 1 calc R . .
H7B H 0.2041 -0.3142 0.6788 0.061 Uiso 1 1 calc R . .
C8 C 0.2333(9) -0.3567(6) 0.5945(6) 0.066(4) Uani 1 1 d . . .
H8A H 0.1875 -0.3915 0.5934 0.099 Uiso 1 1 calc R . .
H8B H 0.2883 -0.3773 0.6110 0.099 Uiso 1 1 calc R . .
H8C H 0.2387 -0.3396 0.5524 0.099 Uiso 1 1 calc R . .
C9 C 0.4300(6) -0.1707(5) 0.5936(5) 0.043(3) Uani 1 1 d . . .
H9A H 0.4727 -0.1343 0.5867 0.052 Uiso 1 1 calc R . .
H9B H 0.4325 -0.1794 0.6388 0.052 Uiso 1 1 calc R . .
C10 C 0.4556(6) -0.2360(5) 0.5615(5) 0.043(3) Uani 1 1 d . . .
H10A H 0.4614 -0.2263 0.5171 0.052 Uiso 1 1 calc R . .
H10B H 0.4099 -0.2713 0.5639 0.052 Uiso 1 1 calc R . .
C11 C 0.5413(7) -0.2633(5) 0.5922(5) 0.043(3) Uani 1 1 d . . .
H11A H 0.5356 -0.2722 0.6367 0.052 Uiso 1 1 calc R . .
H11B H 0.5869 -0.2281 0.5893 0.052 Uiso 1 1 calc R . .
C12 C 0.5684(7) -0.3310(6) 0.5605(6) 0.061(3) Uani 1 1 d . . .
H12A H 0.6237 -0.3473 0.5808 0.091 Uiso 1 1 calc R . .
H12B H 0.5747 -0.3222 0.5165 0.091 Uiso 1 1 calc R . .
H12C H 0.5240 -0.3663 0.5641 0.091 Uiso 1 1 calc R . .
C13 C 0.3312(7) -0.1310(6) 0.5014(5) 0.046(3) Uani 1 1 d . . .
H13A H 0.3449 -0.1741 0.4800 0.056 Uiso 1 1 calc R . .
H13B H 0.2700 -0.1196 0.4886 0.056 Uiso 1 1 calc R . .
C14 C 0.3873(6) -0.0742(5) 0.4793(5) 0.042(3) Uani 1 1 d . . .
H14A H 0.4476 -0.0797 0.4979 0.050 Uiso 1 1 calc R . .
H14B H 0.3656 -0.0288 0.4917 0.050 Uiso 1 1 calc R . .
C15 C 0.3845(7) -0.0788(5) 0.4090(5) 0.042(2) Uani 1 1 d . . .
H15A H 0.3234 -0.0782 0.3913 0.050 Uiso 1 1 calc R . .
H15B H 0.4102 -0.1232 0.3974 0.050 Uiso 1 1 calc R . .
C16 C 0.4329(9) -0.0200(6) 0.3807(6) 0.069(4) Uani 1 1 d . . .
H16A H 0.4294 -0.0255 0.3355 0.104 Uiso 1 1 calc R . .
H16B H 0.4937 -0.0207 0.3975 0.104 Uiso 1 1 calc R . .
H16C H 0.4068 0.0240 0.3910 0.104 Uiso 1 1 calc R . .
N2 N 0.1638(6) 0.2888(4) 0.6147(4) 0.044(2) Uani 1 1 d . . .
C17 C 0.0950(7) 0.3086(6) 0.5648(5) 0.052(3) Uani 1 1 d . . .
H17A H 0.0607 0.2669 0.5527 0.063 Uiso 1 1 calc R . .
H17B H 0.1236 0.3237 0.5280 0.063 Uiso 1 1 calc R . .
C18 C 0.0317(8) 0.3661(6) 0.5815(6) 0.061(3) Uani 1 1 d . . .
H18A H -0.0082 0.3476 0.6106 0.074 Uiso 1 1 calc R . .
H18B H 0.0650 0.4043 0.6026 0.074 Uiso 1 1 calc R . .
C19 C -0.0192(8) 0.3931(6) 0.5252(6) 0.059(3) Uani 1 1 d . . .
H19A H -0.0441 0.3538 0.5005 0.071 Uiso 1 1 calc R . .
H19B H 0.0200 0.4183 0.4995 0.071 Uiso 1 1 calc R . .
C20 C -0.0930(8) 0.4416(6) 0.5404(7) 0.067(4) Uani 1 1 d . . .
H20A H -0.1246 0.4572 0.5017 0.101 Uiso 1 1 calc R . .
H20B H -0.0687 0.4815 0.5636 0.101 Uiso 1 1 calc R . .
H20C H -0.1325 0.4169 0.5654 0.101 Uiso 1 1 calc R . .
C21 C 0.1250(7) 0.2695(5) 0.6734(5) 0.044(3) Uani 1 1 d . . .
H21A H 0.0984 0.3111 0.6900 0.053 Uiso 1 1 calc R . .
H21B H 0.1724 0.2548 0.7043 0.053 Uiso 1 1 calc R . .
C22 C 0.0569(7) 0.2124(6) 0.6675(5) 0.052(3) Uani 1 1 d . . .
H22A H 0.0050 0.2292 0.6419 0.062 Uiso 1 1 calc R . .
H22B H 0.0801 0.1724 0.6459 0.062 Uiso 1 1 calc R . .
C23 C 0.0309(7) 0.1895(6) 0.7299(5) 0.053(3) Uani 1 1 d . . .
H23A H -0.0274 0.1685 0.7245 0.064 Uiso 1 1 calc R . .
H23B H 0.0278 0.2302 0.7572 0.064 Uiso 1 1 calc R . .
C24 C 0.0945(9) 0.1379(6) 0.7608(6) 0.074(4) Uani 1 1 d . . .
H24A H 0.0754 0.1241 0.8009 0.110 Uiso 1 1 calc R . .
H24B H 0.1520 0.1589 0.7672 0.110 Uiso 1 1 calc R . .
H24C H 0.0971 0.0972 0.7341 0.110 Uiso 1 1 calc R . .
C25 C 0.2144(8) 0.2274(6) 0.5891(5) 0.055(3) Uani 1 1 d . . .
H25A H 0.1726 0.1909 0.5749 0.066 Uiso 1 1 calc R . .
H25B H 0.2430 0.2433 0.5526 0.066 Uiso 1 1 calc R . .
C26 C 0.2832(8) 0.1962(6) 0.6366(6) 0.061(3) Uani 1 1 d . . .
H26A H 0.3155 0.2335 0.6596 0.074 Uiso 1 1 calc R . .
H26B H 0.2547 0.1678 0.6668 0.074 Uiso 1 1 calc R . .
C27 C 0.3463(8) 0.1513(6) 0.6031(6) 0.058(3) Uani 1 1 d . . .
H27A H 0.3856 0.1281 0.6352 0.070 Uiso 1 1 calc R . .
H27B H 0.3122 0.1149 0.5801 0.070 Uiso 1 1 calc R . .
C28 C 0.4013(10) 0.1862(10) 0.5584(9) 0.140(9) Uani 1 1 d . . .
H28A H 0.4378 0.1518 0.5402 0.209 Uiso 1 1 calc R . .
H28B H 0.4381 0.2209 0.5805 0.209 Uiso 1 1 calc R . .
H28C H 0.3639 0.2084 0.5254 0.209 Uiso 1 1 calc R . .
C29 C 0.2252(7) 0.3495(5) 0.6311(5) 0.049(3) Uani 1 1 d . . .
H29A H 0.1911 0.3866 0.6487 0.059 Uiso 1 1 calc R . .
H29B H 0.2688 0.3341 0.6645 0.059 Uiso 1 1 calc R . .
C30 C 0.2733(10) 0.3805(6) 0.5795(6) 0.076(5) Uani 1 1 d . . .
H30A H 0.3136 0.3458 0.5651 0.092 Uiso 1 1 calc R . .
H30B H 0.2311 0.3924 0.5441 0.092 Uiso 1 1 calc R . .
C31 C 0.3225(8) 0.4429(6) 0.5998(7) 0.066(4) Uani 1 1 d . . .
H31A H 0.3669 0.4302 0.6336 0.079 Uiso 1 1 calc R . .
H31B H 0.2826 0.4763 0.6168 0.079 Uiso 1 1 calc R . .
C32 C 0.3667(9) 0.4775(7) 0.5480(7) 0.082(4) Uani 1 1 d . . .
H32A H 0.3980 0.5183 0.5644 0.123 Uiso 1 1 calc R . .
H32B H 0.3230 0.4912 0.5148 0.123 Uiso 1 1 calc R . .
H32C H 0.4075 0.4452 0.5316 0.123 Uiso 1 1 calc R . .
N3 N 0.1884(5) 0.2513(4) 0.2391(4) 0.0377(19) Uani 1 1 d . . .
C33 C 0.1179(7) 0.2658(5) 0.2834(5) 0.048(3) Uani 1 1 d . . .
H33A H 0.1457 0.2863 0.3221 0.057 Uiso 1 1 calc R . .
H33B H 0.0920 0.2213 0.2945 0.057 Uiso 1 1 calc R . .
C34 C 0.0437(9) 0.3147(7) 0.2566(7) 0.072(4) Uani 1 1 d . . .
H34A H 0.0692 0.3546 0.2362 0.087 Uiso 1 1 calc R . .
H34B H 0.0058 0.2898 0.2248 0.087 Uiso 1 1 calc R . .
C35 C -0.0096(12) 0.3403(9) 0.3067(9) 0.114(7) Uani 1 1 d . . .
H35A H -0.0668 0.3553 0.2874 0.137 Uiso 1 1 calc R . .
H35B H -0.0196 0.3015 0.3350 0.137 Uiso 1 1 calc R . .
C36 C 0.0276(15) 0.3944(12) 0.3416(10) 0.157(10) Uani 1 1 d . . .
H36A H -0.0113 0.4086 0.3726 0.235 Uiso 1 1 calc R . .
H36B H 0.0372 0.4333 0.3142 0.235 Uiso 1 1 calc R . .
H36C H 0.0830 0.3795 0.3626 0.235 Uiso 1 1 calc R . .
C37 C 0.2474(6) 0.1976(5) 0.2726(5) 0.041(2) Uani 1 1 d . . .
H37A H 0.2704 0.2165 0.3132 0.049 Uiso 1 1 calc R . .
H37B H 0.2124 0.1565 0.2807 0.049 Uiso 1 1 calc R . .
C38 C 0.3232(7) 0.1751(5) 0.2373(5) 0.046(3) Uani 1 1 d . . .
H38A H 0.3015 0.1565 0.1962 0.055 Uiso 1 1 calc R . .
H38B H 0.3606 0.2153 0.2305 0.055 Uiso 1 1 calc R . .
C39 C 0.3748(7) 0.1207(6) 0.2739(6) 0.056(3) Uani 1 1 d . . .
H39A H 0.3362 0.0816 0.2815 0.067 Uiso 1 1 calc R . .
H39B H 0.3962 0.1401 0.3147 0.067 Uiso 1 1 calc R . .
C40 C 0.4521(8) 0.0937(6) 0.2417(7) 0.072(4) Uani 1 1 d . . .
H40A H 0.4827 0.0587 0.2679 0.108 Uiso 1 1 calc R . .
H40B H 0.4915 0.1318 0.2350 0.108 Uiso 1 1 calc R . .
H40C H 0.4314 0.0733 0.2017 0.108 Uiso 1 1 calc R . .
C41 C 0.1497(7) 0.2260(5) 0.1764(5) 0.047(3) Uani 1 1 d . . .
H41A H 0.1970 0.2205 0.1490 0.056 Uiso 1 1 calc R . .
H41B H 0.1100 0.2619 0.1579 0.056 Uiso 1 1 calc R . .
C42 C 0.0992(9) 0.1570(7) 0.1774(6) 0.071(4) Uani 1 1 d . . .
H42A H 0.1384 0.1201 0.1944 0.085 Uiso 1 1 calc R . .
H42B H 0.0515 0.1616 0.2046 0.085 Uiso 1 1 calc R . .
C43 C 0.0629(10) 0.1379(8) 0.1131(7) 0.083(5) Uani 1 1 d . . .
H43A H 0.0228 0.0986 0.1159 0.100 Uiso 1 1 calc R . .
H43B H 0.0289 0.1773 0.0950 0.100 Uiso 1 1 calc R . .
C44 C 0.1254(12) 0.1200(10) 0.0729(9) 0.121(7) Uani 1 1 d . . .
H44A H 0.0968 0.1091 0.0318 0.181 Uiso 1 1 calc R . .
H44B H 0.1578 0.0796 0.0893 0.181 Uiso 1 1 calc R . .
H44C H 0.1653 0.1586 0.0694 0.181 Uiso 1 1 calc R . .
C45 C 0.2362(7) 0.3182(5) 0.2266(5) 0.045(3) Uani 1 1 d . . .
H45A H 0.1940 0.3518 0.2072 0.053 Uiso 1 1 calc R . .
H45B H 0.2790 0.3086 0.1965 0.053 Uiso 1 1 calc R . .
C46 C 0.2834(7) 0.3513(5) 0.2846(5) 0.046(3) Uani 1 1 d . B .
H46A H 0.2422 0.3578 0.3165 0.055 Uiso 1 1 calc R . .
H46B H 0.3302 0.3204 0.3019 0.055 Uiso 1 1 calc R . .
C47 C 0.3213(9) 0.4201(6) 0.2689(7) 0.071(4) Uani 1 1 d . . .
H47A H 0.3630 0.4330 0.3043 0.086 Uiso 0.50 1 calc PR A 1
H47B H 0.3554 0.4123 0.2330 0.086 Uiso 0.50 1 calc PR A 1
H47C H 0.3558 0.4114 0.2333 0.086 Uiso 0.50 1 d PR A 2
H47D H 0.2717 0.4489 0.2527 0.086 Uiso 0.50 1 d PR A 2
C48A C 0.2727(17) 0.4739(13) 0.2558(13) 0.068(7) Uiso 0.50 1 d P B 1
H48A H 0.3092 0.5132 0.2468 0.102 Uiso 0.50 1 calc PR B 1
H48B H 0.2400 0.4849 0.2912 0.102 Uiso 0.50 1 calc PR B 1
H48C H 0.2323 0.4641 0.2194 0.102 Uiso 0.50 1 calc PR B 1
C48B C 0.374(2) 0.4631(16) 0.3107(16) 0.098(10) Uiso 0.50 1 d P B 2
H48D H 0.3754 0.5098 0.2937 0.146 Uiso 0.50 1 calc PR B 2
H48E H 0.4327 0.4445 0.3162 0.146 Uiso 0.50 1 calc PR B 2
H48F H 0.3494 0.4645 0.3509 0.146 Uiso 0.50 1 calc PR B 2
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
OE1 Ta1A OE2 108.8(3) . .
OE1 Ta1A OB1 98.4(3) . .
OE2 Ta1A OB1 97.4(2) . .
OE1 Ta1A OB2 97.3(2) . .
OE2 Ta1A OB2 97.3(2) . .
OB1 Ta1A OB2 153.7(2) . .
OE1 Ta1A OA1 164.3(2) . 3_556
OE2 Ta1A OA1 86.9(3) . 3_556
OB1 Ta1A OA1 79.5(2) . 3_556
OB2 Ta1A OA1 79.7(2) . 3_556
OE1 Ta1A OA1 87.3(2) . .
OE2 Ta1A OA1 163.9(3) . .
OB1 Ta1A OA1 80.4(2) . .
OB2 Ta1A OA1 79.5(2) . .
OA1 Ta1A OA1 76.9(3) 3_556 .
OE1 Ta1A Ta2A 35.61(18) . .
OE2 Ta1A Ta2A 144.4(2) . .
OB1 Ta1A Ta2A 90.41(17) . .
OB2 Ta1A Ta2A 90.24(17) . .
OA1 Ta1A Ta2A 128.65(15) 3_556 .
OA1 Ta1A Ta2A 51.71(16) . .
OE1 Ta1A Ta2B 144.37(18) . .
OE2 Ta1A Ta2B 35.6(2) . .
OB1 Ta1A Ta2B 89.90(17) . .
OB2 Ta1A Ta2B 89.46(17) . .
OA1 Ta1A Ta2B 51.37(15) 3_556 .
OA1 Ta1A Ta2B 128.31(16) . .
Ta2A Ta1A Ta2B 179.688(16) . .
OE1 Ta1A Ta3A 84.26(18) . .
OE2 Ta1A Ta3A 133.93(18) . .
OB1 Ta1A Ta3A 36.59(16) . .
OB2 Ta1A Ta3A 125.43(16) . .
OA1 Ta1A Ta3A 85.00(15) 3_556 .
OA1 Ta1A Ta3A 45.97(14) . .
Ta2A Ta1A Ta3A 60.582(11) . .
Ta2B Ta1A Ta3A 119.683(14) . .
OE1 Ta1A Ta3B 83.45(18) . 3_556
OE2 Ta1A Ta3B 133.57(18) . 3_556
OB1 Ta1A Ta3B 125.76(16) . 3_556
OB2 Ta1A Ta3B 36.28(16) . 3_556
OA1 Ta1A Ta3B 85.22(15) 3_556 3_556
OA1 Ta1A Ta3B 45.45(14) . 3_556
Ta2A Ta1A Ta3B 60.591(11) . 3_556
Ta2B Ta1A Ta3B 119.164(14) . 3_556
Ta3A Ta1A Ta3B 90.785(12) . 3_556
OE1 Ta1A Ta3B 134.54(18) . .
OE2 Ta1A Ta3B 83.99(18) . .
OB1 Ta1A Ta3B 36.13(17) . .
OB2 Ta1A Ta3B 124.89(17) . .
OA1 Ta1A Ta3B 45.26(14) 3_556 .
OA1 Ta1A Ta3B 84.96(15) . .
Ta2A Ta1A Ta3B 119.507(14) . .
Ta2B Ta1A Ta3B 60.757(11) . .
Ta3A Ta1A Ta3B 58.925(11) . .
Ta3B Ta1A Ta3B 119.543(12) 3_556 .
OE1 Ta1A Ta3A 133.36(18) . 3_556
OE2 Ta1A Ta3A 83.8(2) . 3_556
OB1 Ta1A Ta3A 125.05(17) . 3_556
OB2 Ta1A Ta3A 36.05(17) . 3_556
OA1 Ta1A Ta3A 45.61(14) 3_556 3_556
OA1 Ta1A Ta3A 84.54(16) . 3_556
Ta2A Ta1A Ta3A 119.433(13) . 3_556
Ta2B Ta1A Ta3A 60.324(11) . 3_556
Ta3A Ta1A Ta3A 119.524(12) . 3_556
Ta3B Ta1A Ta3A 58.842(11) 3_556 3_556
Ta3B Ta1A Ta3A 90.329(13) . 3_556
OG1 Ta2A OD1 105.9(3) . 3_556
OG1 Ta2A OC1 107.3(3) . .
OD1 Ta2A OC1 89.5(3) 3_556 .
OG1 Ta2A OC4 103.4(3) . 3_556
OD1 Ta2A OC4 88.3(3) 3_556 3_556
OC1 Ta2A OC4 148.6(3) . 3_556
OG1 Ta2A OE1 104.4(3) . .
OD1 Ta2A OE1 149.6(3) 3_556 .
OC1 Ta2A OE1 83.4(2) . .
OC4 Ta2A OE1 82.9(2) 3_556 .
OG1 Ta2A OA1 176.2(3) . .
OD1 Ta2A OA1 77.4(2) 3_556 .
OC1 Ta2A OA1 74.3(2) . .
OC4 Ta2A OA1 74.6(2) 3_556 .
OE1 Ta2A OA1 72.2(2) . .
OG1 Ta2A Ta1A 135.4(2) . .
OD1 Ta2A Ta1A 118.70(19) 3_556 .
OC1 Ta2A Ta1A 76.51(19) . .
OC4 Ta2A Ta1A 77.22(18) 3_556 .
OE1 Ta2A Ta1A 30.92(17) . .
OA1 Ta2A Ta1A 41.33(12) . .
OG1 Ta2A Ta3A 136.0(2) . .
OD1 Ta2A Ta3A 78.37(18) 3_556 .
OC1 Ta2A Ta3A 28.98(19) . .
OC4 Ta2A Ta3A 120.59(18) 3_556 .
OE1 Ta2A Ta3A 81.26(16) . .
OA1 Ta2A Ta3A 45.99(12) . .
Ta1A Ta2A Ta3A 60.918(11) . .
OG1 Ta2A Ta3B 132.8(2) . 3_556
OD1 Ta2A Ta3B 77.53(18) 3_556 3_556
OC1 Ta2A Ta3B 119.91(19) . 3_556
OC4 Ta2A Ta3B 29.63(18) 3_556 3_556
OE1 Ta2A Ta3B 80.60(16) . 3_556
OA1 Ta2A Ta3B 45.60(12) . 3_556
Ta1A Ta2A Ta3B 60.990(11) . 3_556
Ta3A Ta2A Ta3B 91.203(13) . 3_556
OG1 Ta2A Ta2B 134.8(2) . 3_556
OD1 Ta2A Ta2B 28.85(19) 3_556 3_556
OC1 Ta2A Ta2B 81.18(18) . 3_556
OC4 Ta2A Ta2B 81.92(19) 3_556 3_556
OE1 Ta2A Ta2B 120.77(17) . 3_556
OA1 Ta2A Ta2B 48.53(13) . 3_556
Ta1A Ta2A Ta2B 89.855(13) . 3_556
Ta3A Ta2A Ta2B 59.490(11) . 3_556
Ta3B Ta2A Ta2B 59.850(11) 3_556 3_556
OG2 Ta2B OD1 105.6(3) . .
OG2 Ta2B OC2 107.5(3) . 3_556
OD1 Ta2B OC2 89.8(2) . 3_556
OG2 Ta2B OC3 103.1(3) . .
OD1 Ta2B OC3 88.3(3) . .
OC2 Ta2B OC3 148.7(3) 3_556 .
OG2 Ta2B OE2 104.3(3) . .
OD1 Ta2B OE2 150.0(2) . .
OC2 Ta2B OE2 83.4(2) 3_556 .
OC3 Ta2B OE2 82.9(2) . .
OG2 Ta2B OA1 175.9(3) . 3_556
OD1 Ta2B OA1 77.8(2) . 3_556
OC2 Ta2B OA1 74.6(2) 3_556 3_556
OC3 Ta2B OA1 74.5(2) . 3_556
OE2 Ta2B OA1 72.2(2) . 3_556
OG2 Ta2B Ta1A 135.2(2) . .
OD1 Ta2B Ta1A 119.12(18) . .
OC2 Ta2B Ta1A 76.91(18) 3_556 .
OC3 Ta2B Ta1A 76.88(18) . .
OE2 Ta2B Ta1A 30.90(16) . .
OA1 Ta2B Ta1A 41.29(14) 3_556 .
OG2 Ta2B Ta3A 136.4(2) . 3_556
OD1 Ta2B Ta3A 78.57(17) . 3_556
OC2 Ta2B Ta3A 29.24(17) 3_556 3_556
OC3 Ta2B Ta3A 120.51(18) . 3_556
OE2 Ta2B Ta3A 81.42(16) . 3_556
OA1 Ta2B Ta3A 46.06(12) 3_556 3_556
Ta1A Ta2B Ta3A 61.297(11) . 3_556
OG2 Ta2B Ta3B 132.5(2) . .
OD1 Ta2B Ta3B 77.28(19) . .
OC2 Ta2B Ta3B 119.99(17) 3_556 .
OC3 Ta2B Ta3B 29.77(18) . .
OE2 Ta2B Ta3B 81.00(16) . .
OA1 Ta2B Ta3B 45.42(12) 3_556 .
Ta1A Ta2B Ta3B 61.018(11) . .
Ta3A Ta2B Ta3B 91.025(12) 3_556 .
OG2 Ta2B Ta2A 134.6(2) . 3_556
OD1 Ta2B Ta2A 29.01(18) . 3_556
OC2 Ta2B Ta2A 81.53(17) 3_556 3_556
OC3 Ta2B Ta2A 81.80(18) . 3_556
OE2 Ta2B Ta2A 121.03(16) . 3_556
OA1 Ta2B Ta2A 48.83(14) 3_556 3_556
Ta1A Ta2B Ta2A 90.125(13) . 3_556
Ta3A Ta2B Ta2A 59.585(11) 3_556 3_556
Ta3B Ta2B Ta2A 59.457(11) . 3_556
OF1 Ta3A OC1 104.0(3) . .
OF1 Ta3A OC2 103.7(3) . .
OC1 Ta3A OC2 95.6(3) . .
OF1 Ta3A OB2 104.1(3) . 3_556
OC1 Ta3A OB2 149.4(2) . 3_556
OC2 Ta3A OB2 89.1(2) . 3_556
OF1 Ta3A OB1 104.2(3) . .
OC1 Ta3A OB1 89.9(2) . .
OC2 Ta3A OB1 149.2(2) . .
OB2 Ta3A OB1 71.8(2) 3_556 .
OF1 Ta3A OA1 175.0(3) . .
OC1 Ta3A OA1 79.6(2) . .
OC2 Ta3A OA1 79.2(2) . .
OB2 Ta3A OA1 71.7(2) 3_556 .
OB1 Ta3A OA1 72.1(2) . .
OF1 Ta3A Ta3B 92.3(2) . .
OC1 Ta3A Ta3B 128.55(19) . .
OC2 Ta3A Ta3B 127.65(18) . .
OB2 Ta3A Ta3B 38.51(15) 3_556 .
OB1 Ta3A Ta3B 38.70(15) . .
OA1 Ta3A Ta3B 82.71(14) . .
OF1 Ta3A Ta2B 133.7(2) . 3_556
OC1 Ta3A Ta2B 83.55(18) . 3_556
OC2 Ta3A Ta2B 30.25(17) . 3_556
OB2 Ta3A Ta2B 85.70(15) 3_556 3_556
OB1 Ta3A Ta2B 121.67(15) . 3_556
OA1 Ta3A Ta2B 49.69(13) . 3_556
Ta3B Ta3A Ta2B 118.770(14) . 3_556
OF1 Ta3A Ta2A 134.0(2) . .
OC1 Ta3A Ta2A 30.31(18) . .
OC2 Ta3A Ta2A 83.57(18) . .
OB2 Ta3A Ta2A 121.55(15) 3_556 .
OB1 Ta3A Ta2A 86.23(15) . .
OA1 Ta3A Ta2A 49.93(15) . .
Ta3B Ta3A Ta2A 119.251(14) . .
Ta2B Ta3A Ta2A 60.925(11) 3_556 .
OF1 Ta3A Ta1A 137.0(2) . .
OC1 Ta3A Ta1A 75.16(18) . .
OC2 Ta3A Ta1A 119.22(17) . .
OB2 Ta3A Ta1A 76.17(15) 3_556 .
OB1 Ta3A Ta1A 33.91(14) . .
OA1 Ta3A Ta1A 40.07(13) . .
Ta3B Ta3A Ta1A 60.752(11) . .
Ta2B Ta3A Ta1A 89.303(12) 3_556 .
Ta2A Ta3A Ta1A 58.500(11) . .
OF1 Ta3A Ta1A 136.8(2) . 3_556
OC1 Ta3A Ta1A 119.24(18) . 3_556
OC2 Ta3A Ta1A 74.92(18) . 3_556
OB2 Ta3A Ta1A 33.70(15) 3_556 3_556
OB1 Ta3A Ta1A 76.01(16) . 3_556
OA1 Ta3A Ta1A 39.73(14) . 3_556
Ta3B Ta3A Ta1A 60.393(11) . 3_556
Ta2B Ta3A Ta1A 58.379(11) 3_556 3_556
Ta2A Ta3A Ta1A 89.233(12) . 3_556
Ta1A Ta3A Ta1A 60.476(12) . 3_556
OF2 Ta3B OC4 105.1(3) . .
OF2 Ta3B OC3 104.6(3) . .
OC4 Ta3B OC3 95.7(3) . .
OF2 Ta3B OB2 102.7(2) . 3_556
OC4 Ta3B OB2 90.3(2) . 3_556
OC3 Ta3B OB2 149.4(2) . 3_556
OF2 Ta3B OB1 102.3(3) . .
OC4 Ta3B OB1 150.1(2) . .
OC3 Ta3B OB1 88.9(2) . .
OB2 Ta3B OB1 71.9(2) 3_556 .
OF2 Ta3B OA1 172.8(3) . 3_556
OC4 Ta3B OA1 80.1(2) . 3_556
OC3 Ta3B OA1 79.5(2) . 3_556
OB2 Ta3B OA1 72.0(2) 3_556 3_556
OB1 Ta3B OA1 71.6(2) . 3_556
OF2 Ta3B Ta3A 90.2(2) . .
OC4 Ta3B Ta3A 128.90(18) . .
OC3 Ta3B Ta3A 127.63(19) . .
OB2 Ta3B Ta3A 38.57(16) 3_556 .
OB1 Ta3B Ta3A 38.76(15) . .
OA1 Ta3B Ta3A 82.62(15) 3_556 .
OF2 Ta3B Ta2A 135.8(2) . 3_556
OC4 Ta3B Ta2A 30.85(17) . 3_556
OC3 Ta3B Ta2A 83.83(19) . 3_556
OB2 Ta3B Ta2A 86.27(16) 3_556 3_556
OB1 Ta3B Ta2A 121.48(15) . 3_556
OA1 Ta3B Ta2A 49.91(15) 3_556 3_556
Ta3A Ta3B Ta2A 119.182(14) . 3_556
OF2 Ta3B Ta1A 135.80(19) . 3_556
OC4 Ta3B Ta1A 75.68(17) . 3_556
OC3 Ta3B Ta1A 119.44(18) . 3_556
OB2 Ta3B Ta1A 33.96(15) 3_556 3_556
OB1 Ta3B Ta1A 76.33(15) . 3_556
OA1 Ta3B Ta1A 39.95(13) 3_556 3_556
Ta3A Ta3B Ta1A 60.764(11) . 3_556
Ta2A Ta3B Ta1A 58.418(11) 3_556 3_556
OF2 Ta3B Ta2B 135.32(19) . .
OC4 Ta3B Ta2B 83.64(19) . .
OC3 Ta3B Ta2B 30.90(18) . .
OB2 Ta3B Ta2B 121.26(15) 3_556 .
OB1 Ta3B Ta2B 85.41(15) . .
OA1 Ta3B Ta2B 49.39(13) 3_556 .
Ta3A Ta3B Ta2B 118.547(14) . .
Ta2A Ta3B Ta2B 60.692(11) 3_556 .
Ta1A Ta3B Ta2B 88.880(12) 3_556 .
OF2 Ta3B Ta1A 135.0(2) . .
OC4 Ta3B Ta1A 119.81(17) . .
OC3 Ta3B Ta1A 75.09(18) . .
OB2 Ta3B Ta1A 75.87(15) 3_556 .
OB1 Ta3B Ta1A 33.56(15) . .
OA1 Ta3B Ta1A 39.76(15) 3_556 .
Ta3A Ta3B Ta1A 60.323(11) . .
Ta2A Ta3B Ta1A 89.235(12) 3_556 .
Ta1A Ta3B Ta1A 60.458(12) 3_556 .
Ta2B Ta3B Ta1A 58.224(11) . .
Ta1A OA1 Ta1A 103.1(3) 3_556 .
Ta1A OA1 Ta3B 95.0(2) 3_556 3_556
Ta1A OA1 Ta3B 94.6(2) . 3_556
Ta1A OA1 Ta3A 94.7(2) 3_556 .
Ta1A OA1 Ta3A 94.0(2) . .
Ta3B OA1 Ta3A 165.3(3) 3_556 .
Ta1A OA1 Ta2B 87.34(19) 3_556 3_556
Ta1A OA1 Ta2B 169.6(3) . 3_556
Ta3B OA1 Ta2B 85.18(17) 3_556 3_556
Ta3A OA1 Ta2B 84.25(17) . 3_556
Ta1A OA1 Ta2A 170.0(3) 3_556 .
Ta1A OA1 Ta2A 87.0(2) . .
Ta3B OA1 Ta2A 84.49(18) 3_556 .
Ta3A OA1 Ta2A 84.09(18) . .
Ta2B OA1 Ta2A 82.64(18) 3_556 .
Ta1A OB1 Ta3B 110.3(3) . .
Ta1A OB1 Ta3A 109.5(2) . .
Ta3B OB1 Ta3A 102.5(2) . .
Ta1A OB2 Ta3B 109.8(3) . 3_556
Ta1A OB2 Ta3A 110.2(3) . 3_556
Ta3B OB2 Ta3A 102.9(2) 3_556 3_556
Ta3A OC1 Ta2A 120.7(3) . .
Ta3A OC2 Ta2B 120.5(3) . 3_556
Ta3B OC3 Ta2B 119.3(3) . .
Ta3B OC3 OW1 142.3(3) . .
Ta2B OC3 OW1 95.3(3) . .
Ta3B OC4 Ta2A 119.5(3) . 3_556
Ta2B OD1 Ta2A 122.1(3) . 3_556
Ta1A OE1 Ta2A 113.5(3) . .
Ta1A OE2 Ta2B 113.5(3) . .
Ta3A OF1 OW3 139.8(4) . .
Ta3B OF2 OW3 139.1(3) . .
Ta2A OG1 OW2 107.8(4) . .
Ta2B OG2 OW1 99.3(3) . .
OC3 OW1 OG2 61.5(2) . .
OF1 OW3 OF2 76.5(3) . .
C9 N1 C1 109.3(7) . .
C9 N1 C13 111.5(8) . .
C1 N1 C13 106.9(7) . .
C9 N1 C5 111.6(7) . .
C1 N1 C5 112.2(8) . .
C13 N1 C5 105.2(7) . .
C2 C1 N1 118.6(8) . .
C2 C1 H1A 107.7 . .
N1 C1 H1A 107.7 . .
C2 C1 H1B 107.7 . .
N1 C1 H1B 107.7 . .
H1A C1 H1B 107.1 . .
C1 C2 C3 109.7(9) . .
C1 C2 H2A 109.7 . .
C3 C2 H2A 109.7 . .
C1 C2 H2B 109.7 . .
C3 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C4 C3 C2 113.9(9) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
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 118.3(8) . .
C6 C5 H5A 107.7 . .
N1 C5 H5A 107.7 . .
C6 C5 H5B 107.7 . .
N1 C5 H5B 107.7 . .
H5A C5 H5B 107.1 . .
C5 C6 C7 108.9(9) . .
C5 C6 H6A 109.9 . .
C7 C6 H6A 109.9 . .
C5 C6 H6B 109.9 . .
C7 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
C6 C7 C8 113.1(10) . .
C6 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C8 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
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 114.0(8) . .
C10 C9 H9A 108.7 . .
N1 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
N1 C9 H9B 108.7 . .
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 108.1 . .
C10 C11 C12 111.1(9) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
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 115.8(9) . .
C14 C13 H13A 108.3 . .
N1 C13 H13A 108.3 . .
C14 C13 H13B 108.3 . .
N1 C13 H13B 108.3 . .
H13A C13 H13B 107.4 . .
C13 C14 C15 108.0(9) . .
C13 C14 H14A 110.1 . .
C15 C14 H14A 110.1 . .
C13 C14 H14B 110.1 . .
C15 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C14 C15 C16 112.7(9) . .
C14 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C14 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
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 . .
C17 N2 C21 111.1(8) . .
C17 N2 C29 111.0(9) . .
C21 N2 C29 106.4(7) . .
C17 N2 C25 106.7(8) . .
C21 N2 C25 111.3(8) . .
C29 N2 C25 110.4(8) . .
N2 C17 C18 116.1(9) . .
N2 C17 H17A 108.3 . .
C18 C17 H17A 108.3 . .
N2 C17 H17B 108.3 . .
C18 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C19 C18 C17 111.3(10) . .
C19 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C18 C19 C20 113.1(11) . .
C18 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
C18 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
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 115.9(8) . .
N2 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
N2 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C23 C22 C21 112.1(9) . .
C23 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C22 C23 C24 111.8(10) . .
C22 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C22 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
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 114.0(9) . .
C26 C25 H25A 108.8 . .
N2 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
N2 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C27 C26 C25 110.0(10) . .
C27 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 118.0(12) . .
C28 C27 H27A 107.8 . .
C26 C27 H27A 107.8 . .
C28 C27 H27B 107.8 . .
C26 C27 H27B 107.8 . .
H27A C27 H27B 107.1 . .
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 . .
C30 C29 N2 117.9(9) . .
C30 C29 H29A 107.8 . .
N2 C29 H29A 107.8 . .
C30 C29 H29B 107.8 . .
N2 C29 H29B 107.8 . .
H29A C29 H29B 107.2 . .
C31 C30 C29 112.4(10) . .
C31 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
C31 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
C30 C31 C32 113.5(11) . .
C30 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C30 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
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 . .
C41 N3 C37 112.0(8) . .
C41 N3 C45 106.0(8) . .
C37 N3 C45 112.6(8) . .
C41 N3 C33 111.6(8) . .
C37 N3 C33 105.0(7) . .
C45 N3 C33 109.7(7) . .
N3 C33 C34 114.8(9) . .
N3 C33 H33A 108.6 . .
C34 C33 H33A 108.6 . .
N3 C33 H33B 108.6 . .
C34 C33 H33B 108.6 . .
H33A C33 H33B 107.5 . .
C35 C34 C33 111.5(12) . .
C35 C34 H34A 109.3 . .
C33 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
C33 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 114.3(16) . .
C36 C35 H35A 108.7 . .
C34 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C34 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
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 . .
C38 C37 N3 114.5(8) . .
C38 C37 H37A 108.6 . .
N3 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
N3 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C39 C38 C37 109.5(9) . .
C39 C38 H38A 109.8 . .
C37 C38 H38A 109.8 . .
C39 C38 H38B 109.8 . .
C37 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
C38 C39 C40 113.7(10) . .
C38 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
C38 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
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 115.3(9) . .
N3 C41 H41A 108.4 . .
C42 C41 H41A 108.4 . .
N3 C41 H41B 108.4 . .
C42 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
C43 C42 C41 110.4(11) . .
C43 C42 H42A 109.6 . .
C41 C42 H42A 109.6 . .
C43 C42 H42B 109.6 . .
C41 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C44 C43 C42 114.5(15) . .
C44 C43 H43A 108.6 . .
C42 C43 H43A 108.6 . .
C44 C43 H43B 108.6 . .
C42 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N3 C45 C46 114.4(9) . .
N3 C45 H45A 108.7 . .
C46 C45 H45A 108.7 . .
N3 C45 H45B 108.7 . .
C46 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
C47 C46 C45 110.7(10) . .
C47 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C48A C47 C48B 87.4(19) . .
C48A C47 C46 121.9(17) . .
C48B C47 C46 125.8(18) . .
C48A C47 H47A 106.9 . .
C48B C47 H47A 21.1 . .
C46 C47 H47A 106.9 . .
C48A C47 H47B 106.9 . .
C48B C47 H47B 105.6 . .
C46 C47 H47B 106.9 . .
H47A C47 H47B 106.7 . .
C48A C47 H47C 108.0 . .
C48B C47 H47C 105.9 . .
C46 C47 H47C 105.9 . .
H47A C47 H47C 106.4 . .
H47B C47 H47C 1.2 . .
C48A C47 H47D 19.0 . .
C48B C47 H47D 105.9 . .
C46 C47 H47D 105.9 . .
H47A C47 H47D 124.3 . .
H47B C47 H47D 105.2 . .
H47C C47 H47D 106.2 . .
C47 C48A H47D 41.1 . .
C47 C48A H48A 109.5 . .
H47D C48A H48A 139.2 . .
C47 C48A H48B 109.5 . .
H47D C48A H48B 108.0 . .
H48A C48A H48B 109.5 . .
C47 C48A H48C 109.5 . .
H47D C48A H48C 71.9 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C47 C48B H48D 109.5 . .
C47 C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C47 C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1A OE1 1.850(6) .
Ta1A OE2 1.851(6) .
Ta1A OB1 2.004(5) .
Ta1A OB2 2.013(6) .
Ta1A OA1 2.183(6) 3_556
Ta1A OA1 2.184(6) .
Ta1A Ta2A 3.3030(5) .
Ta1A Ta2B 3.3040(5) .
Ta1A Ta3A 3.3855(5) .
Ta1A Ta3B 3.3908(5) 3_556
Ta1A Ta3B 3.3998(5) .
Ta1A Ta3A 3.4032(5) 3_556
Ta2A OG1 1.745(7) .
Ta2A OD1 1.959(6) 3_556
Ta2A OC1 1.981(6) .
Ta2A OC4 1.990(6) 3_556
Ta2A OE1 2.097(6) .
Ta2A OA1 2.596(6) .
Ta2A Ta3A 3.3744(5) .
Ta2A Ta3B 3.3776(5) 3_556
Ta2A Ta2B 3.4198(6) 3_556
Ta2B OG2 1.767(7) .
Ta2B OD1 1.949(6) .
Ta2B OC2 1.971(6) 3_556
Ta2B OC3 1.998(6) .
Ta2B OE2 2.096(7) .
Ta2B OA1 2.584(6) 3_556
Ta2B Ta3A 3.3711(5) 3_556
Ta2B Ta3B 3.3912(5) .
Ta2B Ta2A 3.4198(6) 3_556
Ta3A OF1 1.767(6) .
Ta3A OC1 1.902(7) .
Ta3A OC2 1.911(6) .
Ta3A OB2 2.135(6) 3_556
Ta3A OB1 2.141(6) .
Ta3A OA1 2.440(5) .
Ta3A Ta3B 3.3374(5) .
Ta3A Ta2B 3.3711(5) 3_556
Ta3A Ta1A 3.4032(5) 3_556
Ta3B OF2 1.760(6) .
Ta3B OC4 1.919(7) .
Ta3B OC3 1.931(6) .
Ta3B OB2 2.132(6) 3_556
Ta3B OB1 2.138(6) .
Ta3B OA1 2.424(5) 3_556
Ta3B Ta2A 3.3776(5) 3_556
Ta3B Ta1A 3.3908(5) 3_556
OA1 Ta1A 2.183(6) 3_556
OA1 Ta3B 2.424(5) 3_556
OA1 Ta2B 2.584(6) 3_556
OB2 Ta3B 2.132(6) 3_556
OB2 Ta3A 2.135(6) 3_556
OC2 Ta2B 1.971(6) 3_556
OC3 OW1 2.863(9) .
OC4 Ta2A 1.990(6) 3_556
OD1 Ta2A 1.959(6) 3_556
OF1 OW3 2.699(10) .
OF2 OW3 2.813(10) .
OG1 OW2 2.697(10) .
OG2 OW1 2.908(10) .
N1 C9 1.522(12) .
N1 C1 1.529(12) .
N1 C13 1.534(13) .
N1 C5 1.540(12) .
C1 C2 1.504(15) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.540(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.525(15) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.489(13) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.537(13) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.547(16) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.517(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.528(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.559(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.509(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.521(14) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.525(14) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N2 C17 1.499(13) .
N2 C21 1.501(13) .
N2 C29 1.535(12) .
N2 C25 1.557(13) .
C17 C18 1.552(15) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.486(16) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.539(16) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.529(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.511(15) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.519(16) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.539(15) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.538(16) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.506(18) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.523(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.476(15) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.520(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N3 C41 1.517(13) .
N3 C37 1.527(12) .
N3 C45 1.532(12) .
N3 C33 1.543(12) .
C33 C34 1.564(16) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.506(18) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.39(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.523(14) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.507(14) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.532(15) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.554(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.499(17) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.40(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.535(14) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.509(14) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48A 1.31(3) .
C47 C48B 1.43(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 H47C 0.9900 .
C47 H47D 0.9900 .
C48A H47D 0.4905 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
