#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301516.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_4301516
loop_
_publ_author_name
'Christian N. Garon'
'Serge I. Gorelsky'
'Olivier Sigouin'
'Tom K. Woo'
'Frédéric-Georges Fontaine'
_publ_contact_author_address
;
      
      Département de Chimie
      Pavillon Alexandre-Vachon, Local 2257
      Université Laval
      Québec, Canada
      G1K 7P4
;
_publ_contact_author_email       frederic.fontaine@chm.ulaval.ca
_publ_contact_author_fax         418-656-7916
_publ_contact_author_name        'Frédéric-Georges Fontaine'
_publ_contact_author_phone       '418 656-5140'
_publ_section_title
;
Structural Study of Acidic Metallocavitands and Characterization of their
Interactions with Lewis Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1699
_journal_page_last               1710
_journal_paper_doi               10.1021/ic802233e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C64 H94 B4 O12 Ta2'
_chemical_formula_weight         1460.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.783(2)
_cell_angle_beta                 110.332(2)
_cell_angle_gamma                107.834(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6909(19)
_cell_length_b                   16.068(2)
_cell_length_c                   16.587(2)
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3135.3(7)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       ω
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Bruker, 2005a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         12272
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+1.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                9055
_reflns_number_total             12272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802233e_si_002.cif
_cod_data_source_block           cng002
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3135.3(8)
_cod_database_code               4301516
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.006213(19) 0.762859(15) 0.168058(15) 0.01443(7) Uani 1 1 d . . .
Ta2 Ta 0.052354(19) 0.750222(14) 0.378189(14) 0.01358(7) Uani 1 1 d . . .
O3 O 0.0555(3) 0.8898(2) 0.2378(2) 0.0158(8) Uani 1 1 d . . .
O4 O 0.0995(3) 0.8820(2) 0.3888(2) 0.0177(9) Uani 1 1 d . . .
O7 O 0.0043(3) 0.6230(2) 0.3086(2) 0.0179(9) Uani 1 1 d . . .
O8 O -0.0389(3) 0.6310(2) 0.1578(2) 0.0175(9) Uani 1 1 d . . .
O10 O 0.1301(3) 0.7683(2) 0.2877(2) 0.0154(8) Uani 1 1 d . . .
O9 O -0.0739(3) 0.7431(2) 0.2580(2) 0.0131(8) Uani 1 1 d . . .
O5 O 0.2011(3) 0.7551(2) 0.4546(2) 0.0167(9) Uani 1 1 d . . .
O6 O 0.2847(3) 0.6989(3) 0.3704(3) 0.0268(10) Uani 1 1 d . . .
H6F H 0.3464 0.6982 0.3761 0.040 Uiso 1 1 calc R . .
O1 O -0.1431(3) 0.7595(2) 0.0913(3) 0.0190(9) Uani 1 1 d . . .
O2 O -0.2275(3) 0.8108(3) 0.1785(2) 0.0223(9) Uani 1 1 d . . .
H2F H -0.2889 0.8119 0.1732 0.033 Uiso 1 1 calc R . .
C33 C 0.2261(5) 1.2317(4) 0.4179(4) 0.0203(13) Uani 1 1 d . . .
C39 C 0.3931(5) 0.7434(4) 0.5413(4) 0.0193(13) Uani 1 1 d . . .
C40 C 0.4644(5) 0.8305(4) 0.6002(4) 0.0199(13) Uani 1 1 d . . .
C45 C 0.4376(5) 0.9123(4) 0.5820(4) 0.0314(16) Uani 1 1 d . . .
H45A H 0.4979 0.9665 0.6240 0.047 Uiso 1 1 calc R . .
H45B H 0.3690 0.9078 0.5879 0.047 Uiso 1 1 calc R . .
H45C H 0.4288 0.9147 0.5224 0.047 Uiso 1 1 calc R . .
C42 C 0.5872(5) 0.7676(4) 0.6937(4) 0.0232(14) Uani 1 1 d . . .
C41 C 0.5599(5) 0.8411(4) 0.6747(4) 0.0236(14) Uani 1 1 d . . .
H41 H 0.6063 0.8989 0.7126 0.028 Uiso 1 1 calc R . .
C46 C 0.6922(5) 0.7799(4) 0.7726(4) 0.0295(16) Uani 1 1 d . . .
H46A H 0.7079 0.7257 0.7662 0.044 Uiso 1 1 calc R . .
H46B H 0.6812 0.7916 0.8265 0.044 Uiso 1 1 calc R . .
H46C H 0.7544 0.8303 0.7754 0.044 Uiso 1 1 calc R . .
C43 C 0.5151(5) 0.6827(4) 0.6381(4) 0.0225(14) Uani 1 1 d . . .
H43 H 0.5309 0.6325 0.6511 0.027 Uiso 1 1 calc R . .
C47 C 0.3438(5) 0.5727(4) 0.5066(4) 0.0322(16) Uani 1 1 d . . .
H47A H 0.2716 0.5713 0.4690 0.048 Uiso 1 1 calc R . .
H47B H 0.3346 0.5341 0.5450 0.048 Uiso 1 1 calc R . .
H47C H 0.3774 0.5516 0.4703 0.048 Uiso 1 1 calc R . .
C21 C -0.3363(5) 0.7696(4) 0.0087(4) 0.0194(13) Uani 1 1 d . . .
C22 C -0.4185(5) 0.6834(4) -0.0421(4) 0.0232(14) Uani 1 1 d . . .
C23 C -0.5137(5) 0.6738(4) -0.1156(4) 0.0262(15) Uani 1 1 d . . .
H23 H -0.5676 0.6161 -0.1481 0.031 Uiso 1 1 calc R . .
C24 C -0.5301(5) 0.7490(4) -0.1415(4) 0.0248(14) Uani 1 1 d . . .
C25 C -0.4488(5) 0.8340(4) -0.0907(4) 0.0244(14) Uani 1 1 d . . .
H25 H -0.4590 0.8851 -0.1065 0.029 Uiso 1 1 calc R . .
C26 C -0.3527(5) 0.8457(4) -0.0169(4) 0.0215(13) Uani 1 1 d . . .
C29 C -0.2670(5) 0.9393(4) 0.0354(4) 0.0307(15) Uani 1 1 d . . .
H29A H -0.2641 0.9521 0.0946 0.046 Uiso 1 1 calc R . .
H29B H -0.2877 0.9829 0.0064 0.046 Uiso 1 1 calc R . .
H29C H -0.1945 0.9427 0.0386 0.046 Uiso 1 1 calc R . .
C28 C -0.6332(5) 0.7366(5) -0.2219(4) 0.0310(16) Uani 1 1 d . . .
H28A H -0.6163 0.7349 -0.2735 0.046 Uiso 1 1 calc R . .
H28B H -0.6565 0.7862 -0.2122 0.046 Uiso 1 1 calc R . .
H28C H -0.6928 0.6806 -0.2314 0.046 Uiso 1 1 calc R . .
C27 C -0.4045(6) 0.6004(4) -0.0147(5) 0.0368(17) Uani 1 1 d . . .
H27A H -0.4671 0.5469 -0.0557 0.055 Uiso 1 1 calc R . .
H27B H -0.4015 0.6044 0.0444 0.055 Uiso 1 1 calc R . .
H27C H -0.3359 0.5972 -0.0154 0.055 Uiso 1 1 calc R . .
C48 C -0.0835(5) 0.4743(4) 0.1859(4) 0.0173(13) Uani 1 1 d . . .
C53 C -0.1868(5) 0.4261(4) 0.1120(4) 0.0198(13) Uani 1 1 d . . .
C52 C -0.2256(5) 0.3327(4) 0.0812(4) 0.0201(13) Uani 1 1 d . . .
H52 H -0.2947 0.3022 0.0327 0.024 Uiso 1 1 calc R . .
C50 C -0.0636(5) 0.3307(4) 0.1937(4) 0.0228(14) Uani 1 1 d . . .
H50 H -0.0218 0.2988 0.2217 0.027 Uiso 1 1 calc R . .
C51 C -0.1647(5) 0.2830(4) 0.1205(4) 0.0199(13) Uani 1 1 d . . .
C49 C -0.0220(5) 0.4242(4) 0.2270(4) 0.0207(13) Uani 1 1 d . . .
C54 C 0.0898(5) 0.4698(4) 0.3064(4) 0.0312(16) Uani 1 1 d . . .
H54A H 0.0790 0.4959 0.3566 0.047 Uiso 1 1 calc R . .
H54B H 0.1392 0.5168 0.2925 0.047 Uiso 1 1 calc R . .
H54C H 0.1226 0.4258 0.3206 0.047 Uiso 1 1 calc R . .
C56 C -0.2594(5) 0.4739(4) 0.0644(4) 0.0255(14) Uani 1 1 d . . .
H56A H -0.2266 0.5051 0.0291 0.038 Uiso 1 1 calc R . .
H56B H -0.2643 0.5168 0.1076 0.038 Uiso 1 1 calc R . .
H56C H -0.3335 0.4299 0.0263 0.038 Uiso 1 1 calc R . .
C55 C -0.2099(5) 0.1808(4) 0.0860(4) 0.0295(15) Uani 1 1 d . . .
H55A H -0.1581 0.1579 0.1221 0.044 Uiso 1 1 calc R . .
H55B H -0.2186 0.1647 0.0253 0.044 Uiso 1 1 calc R . .
H55C H -0.2815 0.1549 0.0885 0.044 Uiso 1 1 calc R . .
C30 C 0.1442(5) 1.0388(4) 0.3595(4) 0.0165(12) Uani 1 1 d . . .
C35 C 0.2506(5) 1.0896(4) 0.4294(4) 0.0191(13) Uani 1 1 d . . .
C34 C 0.2909(5) 1.1839(4) 0.4565(4) 0.0221(13) Uani 1 1 d . . .
H34 H 0.3628 1.2159 0.5014 0.027 Uiso 1 1 calc R . .
C32 C 0.1201(5) 1.1816(4) 0.3493(4) 0.0204(13) Uani 1 1 d . . .
H32 H 0.0747 1.2118 0.3231 0.024 Uiso 1 1 calc R . .
C31 C 0.0803(5) 1.0875(4) 0.3188(4) 0.0192(13) Uani 1 1 d . . .
C36 C -0.0331(5) 1.0394(4) 0.2407(4) 0.0264(15) Uani 1 1 d . . .
H36A H -0.0228 1.0167 0.1889 0.040 Uiso 1 1 calc R . .
H36B H -0.0700 1.0813 0.2289 0.040 Uiso 1 1 calc R . .
H36C H -0.0784 0.9897 0.2546 0.040 Uiso 1 1 calc R . .
C38 C 0.3242(5) 1.0431(4) 0.4769(4) 0.0267(15) Uani 1 1 d . . .
H38A H 0.3989 1.0873 0.5127 0.040 Uiso 1 1 calc R . .
H38B H 0.3267 0.9985 0.4338 0.040 Uiso 1 1 calc R . .
H38C H 0.2938 1.0140 0.5146 0.040 Uiso 1 1 calc R . .
C37 C 0.2699(6) 1.3333(4) 0.4480(4) 0.0302(16) Uani 1 1 d . . .
H37A H 0.2812 1.3579 0.4009 0.045 Uiso 1 1 calc R . .
H37B H 0.3401 1.3554 0.4997 0.045 Uiso 1 1 calc R . .
H37C H 0.2163 1.3517 0.4628 0.045 Uiso 1 1 calc R . .
C7 C -0.0431(5) 0.6122(4) -0.0270(4) 0.0322(16) Uani 1 1 d . . .
H7A H -0.0111 0.5949 -0.0664 0.048 Uiso 1 1 calc R . .
H7B H -0.1158 0.6121 -0.0615 0.048 Uiso 1 1 calc R . .
H7C H -0.0509 0.5698 0.0082 0.048 Uiso 1 1 calc R . .
C8 C 0.1839(5) 0.6585(4) 0.1358(4) 0.0286(15) Uani 1 1 d . . .
H8A H 0.1255 0.6040 0.1312 0.043 Uiso 1 1 calc R . .
H8B H 0.2391 0.6833 0.1965 0.043 Uiso 1 1 calc R . .
H8C H 0.2191 0.6445 0.0976 0.043 Uiso 1 1 calc R . .
C9 C 0.2911(5) 0.8767(4) 0.2253(4) 0.0322(16) Uani 1 1 d . . .
H9A H 0.3456 0.9091 0.2053 0.048 Uiso 1 1 calc R . .
H9B H 0.3177 0.8366 0.2568 0.048 Uiso 1 1 calc R . .
H9C H 0.2800 0.9191 0.2645 0.048 Uiso 1 1 calc R . .
C10 C 0.1332(7) 0.9585(4) 0.1100(5) 0.0403(19) Uani 1 1 d . . .
H10A H 0.1514 0.9844 0.1715 0.061 Uiso 1 1 calc R . .
H10B H 0.0678 0.9673 0.0726 0.061 Uiso 1 1 calc R . .
H10C H 0.1955 0.9877 0.0960 0.061 Uiso 1 1 calc R . .
C6 C -0.0737(6) 0.7990(5) -0.0487(4) 0.0407(19) Uani 1 1 d . . .
H6A H -0.0899 0.8493 -0.0266 0.061 Uiso 1 1 calc R . .
H6B H -0.1401 0.7445 -0.0711 0.061 Uiso 1 1 calc R . .
H6C H -0.0506 0.8099 -0.0959 0.061 Uiso 1 1 calc R . .
C1 C 0.0183(5) 0.7889(4) 0.0251(4) 0.0224(14) Uani 1 1 d . . .
C2 C 0.0324(5) 0.7055(4) 0.0335(4) 0.0204(13) Uani 1 1 d . . .
C3 C 0.1342(5) 0.7261(4) 0.1079(4) 0.0214(14) Uani 1 1 d . . .
C4 C 0.1808(5) 0.8219(4) 0.1458(4) 0.0186(13) Uani 1 1 d . . .
C5 C 0.1100(6) 0.8600(4) 0.0942(4) 0.0261(15) Uani 1 1 d . . .
C17 C 0.1183(5) 0.8933(4) 0.5799(4) 0.0345(17) Uani 1 1 d . . .
H17A H 0.1242 0.9401 0.5495 0.052 Uiso 1 1 calc R . .
H17B H 0.1901 0.8880 0.6051 0.052 Uiso 1 1 calc R . .
H17C H 0.0957 0.9084 0.6268 0.052 Uiso 1 1 calc R . .
C18 C 0.1237(5) 0.6977(5) 0.5875(4) 0.0324(17) Uani 1 1 d . . .
H18A H 0.0992 0.6863 0.6340 0.049 Uiso 1 1 calc R . .
H18B H 0.1937 0.7492 0.6119 0.049 Uiso 1 1 calc R . .
H18C H 0.1338 0.6454 0.5620 0.049 Uiso 1 1 calc R . .
C19 C -0.0935(6) 0.5520(4) 0.4245(5) 0.0343(16) Uani 1 1 d . . .
H19A H -0.0275 0.5378 0.4374 0.051 Uiso 1 1 calc R . .
H19B H -0.1427 0.5256 0.3623 0.051 Uiso 1 1 calc R . .
H19C H -0.1319 0.5280 0.4599 0.051 Uiso 1 1 calc R . .
C20 C -0.2387(5) 0.6511(4) 0.3216(4) 0.0297(16) Uani 1 1 d . . .
H20A H -0.2353 0.6053 0.2803 0.045 Uiso 1 1 calc R . .
H20B H -0.2587 0.6947 0.2922 0.045 Uiso 1 1 calc R . .
H20C H -0.2944 0.6234 0.3427 0.045 Uiso 1 1 calc R . .
C16 C -0.1086(6) 0.8674(4) 0.4207(4) 0.0296(15) Uani 1 1 d . . .
H16A H -0.1393 0.8842 0.4614 0.044 Uiso 1 1 calc R . .
H16B H -0.1655 0.8470 0.3607 0.044 Uiso 1 1 calc R . .
H16C H -0.0461 0.9191 0.4261 0.044 Uiso 1 1 calc R . .
C11 C -0.0693(5) 0.7922(4) 0.4427(4) 0.0203(13) Uani 1 1 d . . .
C12 C 0.0317(5) 0.8039(4) 0.5144(4) 0.0214(13) Uani 1 1 d . . .
C13 C 0.0368(5) 0.7168(4) 0.5166(4) 0.0241(14) Uani 1 1 d . . .
C14 C -0.0598(5) 0.6533(4) 0.4463(4) 0.0186(13) Uani 1 1 d . . .
C15 C -0.1266(5) 0.6977(4) 0.3987(4) 0.0188(13) Uani 1 1 d . . .
C44 C 0.4194(5) 0.6691(4) 0.5629(4) 0.0222(14) Uani 1 1 d . . .
B3 B 0.2888(6) 0.7326(4) 0.4533(5) 0.0198(15) Uani 1 1 d . . .
B2 B 0.0975(5) 0.9308(4) 0.3275(4) 0.0169(14) Uani 1 1 d . . .
B4 B -0.0367(5) 0.5828(4) 0.2197(4) 0.0174(14) Uani 1 1 d . . .
B1 B -0.2312(6) 0.7801(4) 0.0948(5) 0.0187(15) Uani 1 1 d . . .
O16 O 0.4405(4) 0.6406(3) 0.3379(3) 0.0457(13) Uani 1 1 d D . .
C60 C 0.4907(6) 0.6881(5) 0.2866(5) 0.0430(19) Uani 1 1 d D B .
H60A H 0.5717 0.7173 0.3200 0.052 Uiso 1 1 calc R . .
H60B H 0.4610 0.7343 0.2718 0.052 Uiso 1 1 calc R . .
C61 C 0.4619(6) 0.6180(6) 0.2024(5) 0.050(2) Uani 1 1 d . . .
H61A H 0.5285 0.6096 0.2008 0.059 Uiso 1 1 calc R A 1
H61B H 0.4250 0.6347 0.1492 0.059 Uiso 1 1 calc R A 1
C62A C 0.3806(17) 0.5316(15) 0.2116(11) 0.057(6) Uani 0.50 1 d PD B 1
H62A H 0.3032 0.5274 0.1864 0.068 Uiso 0.50 1 calc PR B 1
H62B H 0.3850 0.4768 0.1833 0.068 Uiso 0.50 1 calc PR B 1
C63A C 0.4267(16) 0.5490(9) 0.3129(10) 0.042(5) Uani 0.50 1 d PDU B 1
H63A H 0.3735 0.5101 0.3313 0.050 Uiso 0.50 1 calc PR B 1
H63B H 0.4978 0.5412 0.3370 0.050 Uiso 0.50 1 calc PR B 1
C62B C 0.4357(16) 0.5235(13) 0.2259(13) 0.047(5) Uani 0.50 1 d PD B 2
H62C H 0.3845 0.4727 0.1739 0.057 Uiso 0.50 1 calc PR B 2
H62D H 0.5034 0.5131 0.2573 0.057 Uiso 0.50 1 calc PR B 2
C63B C 0.3802(17) 0.5455(10) 0.2866(14) 0.067(7) Uani 0.50 1 d PDU B 2
H63C H 0.3021 0.5346 0.2510 0.080 Uiso 0.50 1 calc PR B 2
H63D H 0.3822 0.5069 0.3267 0.080 Uiso 0.50 1 calc PR B 2
O17 O 0.4066(4) 0.1553(3) 0.8089(3) 0.0310(11) Uani 1 1 d . . .
C67 C 0.3795(6) 0.0761(4) 0.7427(4) 0.0356(17) Uani 1 1 d . . .
H67A H 0.4268 0.0886 0.7102 0.043 Uiso 1 1 calc R . .
H67B H 0.3013 0.0540 0.7006 0.043 Uiso 1 1 calc R . .
C66 C 0.4010(6) 0.0069(5) 0.7932(5) 0.0397(18) Uani 1 1 d . . .
H66A H 0.4277 -0.0323 0.7643 0.048 Uiso 1 1 calc R . .
H66B H 0.3332 -0.0302 0.7975 0.048 Uiso 1 1 calc R . .
C64 C 0.5051(5) 0.1632(5) 0.8826(4) 0.0349(17) Uani 1 1 d . . .
H64A H 0.5105 0.1978 0.9377 0.042 Uiso 1 1 calc R . .
H64B H 0.5722 0.1933 0.8737 0.042 Uiso 1 1 calc R . .
C65 C 0.4922(6) 0.0656(5) 0.8860(5) 0.0406(18) Uani 1 1 d . . .
H65A H 0.4685 0.0505 0.9327 0.049 Uiso 1 1 calc R . .
H65B H 0.5625 0.0574 0.8966 0.049 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
O1 Ta1 O8 97.38(15) . . ?
O1 Ta1 O3 92.83(15) . . ?
O8 Ta1 O3 151.28(15) . . ?
O1 Ta1 O10 154.71(15) . . ?
O8 Ta1 O10 81.07(14) . . ?
O3 Ta1 O10 78.37(14) . . ?
O1 Ta1 O9 80.83(15) . . ?
O8 Ta1 O9 76.36(14) . . ?
O3 Ta1 O9 78.89(14) . . ?
O10 Ta1 O9 74.25(14) . . ?
O1 Ta1 C4 126.22(18) . . ?
O8 Ta1 C4 110.58(17) . . ?
O3 Ta1 C4 83.99(16) . . ?
O10 Ta1 C4 76.87(17) . . ?
O9 Ta1 C4 148.80(17) . . ?
O1 Ta1 C3 123.05(18) . . ?
O8 Ta1 C3 78.78(17) . . ?
O3 Ta1 C3 117.36(17) . . ?
O10 Ta1 C3 81.63(17) . . ?
O9 Ta1 C3 147.57(17) . . ?
C4 Ta1 C3 33.56(18) . . ?
O1 Ta1 C2 90.18(18) . . ?
O8 Ta1 C2 77.68(17) . . ?
O3 Ta1 C2 129.24(17) . . ?
O10 Ta1 C2 113.84(17) . . ?
O9 Ta1 C2 151.11(17) . . ?
C4 Ta1 C2 54.87(19) . . ?
C3 Ta1 C2 33.07(18) . . ?
O1 Ta1 C1 74.06(18) . . ?
O8 Ta1 C1 108.33(18) . . ?
O3 Ta1 C1 100.28(18) . . ?
O10 Ta1 C1 130.59(17) . . ?
O9 Ta1 C1 154.82(17) . . ?
C4 Ta1 C1 54.1(2) . . ?
C3 Ta1 C1 54.78(19) . . ?
C2 Ta1 C1 33.21(19) . . ?
O1 Ta1 C5 94.74(19) . . ?
O8 Ta1 C5 130.75(17) . . ?
O3 Ta1 C5 74.58(17) . . ?
O10 Ta1 C5 105.43(19) . . ?
O9 Ta1 C5 152.86(17) . . ?
C4 Ta1 C5 32.77(19) . . ?
C3 Ta1 C5 55.02(19) . . ?
C2 Ta1 C5 54.68(19) . . ?
C1 Ta1 C5 32.3(2) . . ?
O5 Ta2 O4 96.03(15) . . ?
O5 Ta2 O7 92.98(15) . . ?
O4 Ta2 O7 151.20(15) . . ?
O5 Ta2 O9 155.17(15) . . ?
O4 Ta2 O9 82.23(14) . . ?
O7 Ta2 O9 78.25(14) . . ?
O5 Ta2 O10 81.17(15) . . ?
O4 Ta2 O10 76.43(14) . . ?
O7 Ta2 O10 78.03(14) . . ?
O9 Ta2 O10 74.32(14) . . ?
O5 Ta2 C12 87.86(18) . . ?
O4 Ta2 C12 79.33(18) . . ?
O7 Ta2 C12 128.41(18) . . ?
O9 Ta2 C12 115.87(17) . . ?
O10 Ta2 C12 152.08(17) . . ?
O5 Ta2 C11 121.28(17) . . ?
O4 Ta2 C11 77.85(17) . . ?
O7 Ta2 C11 119.87(18) . . ?
O9 Ta2 C11 82.75(17) . . ?
O10 Ta2 C11 147.45(17) . . ?
C12 Ta2 C11 33.42(19) . . ?
O5 Ta2 C13 74.41(18) . . ?
O4 Ta2 C13 111.08(18) . . ?
O7 Ta2 C13 97.68(18) . . ?
O9 Ta2 C13 129.43(18) . . ?
O10 Ta2 C13 154.99(18) . . ?
C12 Ta2 C13 33.56(19) . . ?
C11 Ta2 C13 55.43(19) . . ?
O5 Ta2 C15 128.73(17) . . ?
O4 Ta2 C15 108.38(17) . . ?
O7 Ta2 C15 86.55(17) . . ?
O9 Ta2 C15 74.43(17) . . ?
O10 Ta2 C15 147.34(16) . . ?
C12 Ta2 C15 55.23(19) . . ?
C11 Ta2 C15 33.32(18) . . ?
C13 Ta2 C15 55.0(2) . . ?
O5 Ta2 C14 97.91(17) . . ?
O4 Ta2 C14 130.68(17) . . ?
O7 Ta2 C14 74.57(17) . . ?
O9 Ta2 C14 101.95(17) . . ?
O10 Ta2 C14 152.51(16) . . ?
C12 Ta2 C14 54.33(19) . . ?
C11 Ta2 C14 54.60(18) . . ?
C13 Ta2 C14 32.27(19) . . ?
C15 Ta2 C14 33.01(18) . . ?
B2 O3 Ta1 133.2(4) . . ?
B2 O4 Ta2 132.7(4) . . ?
B4 O7 Ta2 132.8(4) . . ?
B4 O8 Ta1 132.3(4) . . ?
Ta1 O10 Ta2 106.23(16) . . ?
Ta2 O9 Ta1 105.19(15) . . ?
B3 O5 Ta2 143.1(4) . . ?
B3 O6 H6F 109.5 . . ?
B1 O1 Ta1 142.2(4) . . ?
B1 O2 H2F 109.5 . . ?
C32 C33 C34 117.5(5) . . ?
C32 C33 C37 121.3(6) . . ?
C34 C33 C37 121.2(6) . . ?
C44 C39 C40 117.7(5) . . ?
C44 C39 B3 122.5(5) . . ?
C40 C39 B3 119.8(5) . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 C45 120.0(5) . . ?
C39 C40 C45 119.9(5) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C42 C41 117.8(6) . . ?
C43 C42 C46 120.8(5) . . ?
C41 C42 C46 121.4(5) . . ?
C42 C41 C40 121.7(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C43 C44 122.3(6) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 B1 120.4(5) . . ?
C26 C21 B1 121.4(5) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 C27 119.9(5) . . ?
C21 C22 C27 119.3(6) . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 117.7(6) . . ?
C25 C24 C28 122.3(6) . . ?
C23 C24 C28 120.1(6) . . ?
C24 C25 C26 122.4(6) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 C29 120.2(5) . . ?
C21 C26 C29 120.1(5) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C53 C48 C49 117.7(5) . . ?
C53 C48 B4 120.5(5) . . ?
C49 C48 B4 121.8(5) . . ?
C52 C53 C48 120.5(5) . . ?
C52 C53 C56 118.0(5) . . ?
C48 C53 C56 121.5(5) . . ?
C53 C52 C51 122.2(5) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C51 C50 C49 122.6(6) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 117.1(5) . . ?
C50 C51 C55 121.9(5) . . ?
C52 C51 C55 121.0(5) . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 C54 118.4(5) . . ?
C48 C49 C54 121.7(5) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C35 C30 C31 117.2(5) . . ?
C35 C30 B2 121.5(5) . . ?
C31 C30 B2 121.3(5) . . ?
C34 C35 C30 121.1(6) . . ?
C34 C35 C38 118.1(5) . . ?
C30 C35 C38 120.8(5) . . ?
C35 C34 C33 121.5(6) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C31 C32 C33 121.7(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 C36 117.9(5) . . ?
C30 C31 C36 121.2(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C1 C2 108.4(5) . . ?
C5 C1 C6 125.8(6) . . ?
C2 C1 C6 125.7(6) . . ?
C5 C1 Ta1 73.9(3) . . ?
C2 C1 Ta1 72.1(3) . . ?
C6 C1 Ta1 123.5(4) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 C7 124.8(5) . . ?
C1 C2 C7 127.3(6) . . ?
C3 C2 Ta1 73.0(3) . . ?
C1 C2 Ta1 74.6(3) . . ?
C7 C2 Ta1 120.1(4) . . ?
C2 C3 C4 107.0(5) . . ?
C2 C3 C8 124.8(5) . . ?
C4 C3 C8 128.1(6) . . ?
C2 C3 Ta1 73.9(3) . . ?
C4 C3 Ta1 72.9(3) . . ?
C8 C3 Ta1 121.4(4) . . ?
C5 C4 C3 109.0(5) . . ?
C5 C4 C9 124.1(6) . . ?
C3 C4 C9 126.9(6) . . ?
C5 C4 Ta1 75.7(3) . . ?
C3 C4 Ta1 73.5(3) . . ?
C9 C4 Ta1 119.7(4) . . ?
C1 C5 C4 107.7(5) . . ?
C1 C5 C10 127.4(6) . . ?
C4 C5 C10 124.9(6) . . ?
C1 C5 Ta1 73.8(3) . . ?
C4 C5 Ta1 71.6(3) . . ?
C10 C5 Ta1 122.0(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C11 C15 107.7(5) . . ?
C12 C11 C16 125.0(5) . . ?
C15 C11 C16 127.3(6) . . ?
C12 C11 Ta2 72.4(3) . . ?
C15 C11 Ta2 74.2(3) . . ?
C16 C11 Ta2 120.7(4) . . ?
C11 C12 C13 108.6(5) . . ?
C11 C12 C17 125.9(6) . . ?
C13 C12 C17 125.5(6) . . ?
C11 C12 Ta2 74.1(3) . . ?
C13 C12 Ta2 74.9(3) . . ?
C17 C12 Ta2 118.7(4) . . ?
C14 C13 C12 106.9(5) . . ?
C14 C13 C18 126.9(6) . . ?
C12 C13 C18 125.9(6) . . ?
C14 C13 Ta2 74.4(3) . . ?
C12 C13 Ta2 71.6(3) . . ?
C18 C13 Ta2 124.4(4) . . ?
C13 C14 C15 110.1(5) . . ?
C13 C14 C19 126.1(6) . . ?
C15 C14 C19 123.8(6) . . ?
C13 C14 Ta2 73.3(3) . . ?
C15 C14 Ta2 73.1(3) . . ?
C19 C14 Ta2 122.3(4) . . ?
C14 C15 C11 106.7(5) . . ?
C14 C15 C20 125.2(5) . . ?
C11 C15 C20 127.9(6) . . ?
C14 C15 Ta2 73.9(3) . . ?
C11 C15 Ta2 72.4(3) . . ?
C20 C15 Ta2 122.2(4) . . ?
C43 C44 C39 120.3(5) . . ?
C43 C44 C47 118.4(5) . . ?
C39 C44 C47 121.3(5) . . ?
O5 B3 O6 117.0(6) . . ?
O5 B3 C39 123.2(5) . . ?
O6 B3 C39 119.8(5) . . ?
O4 B2 O3 122.0(5) . . ?
O4 B2 C30 119.7(5) . . ?
O3 B2 C30 118.2(5) . . ?
O7 B4 O8 122.8(5) . . ?
O7 B4 C48 118.8(5) . . ?
O8 B4 C48 118.3(5) . . ?
O1 B1 O2 117.5(5) . . ?
O1 B1 C21 123.1(5) . . ?
O2 B1 C21 119.4(5) . . ?
C63A O16 C60 108.3(8) . . ?
C60 O16 C63B 107.4(9) . . ?
O16 C60 C61 106.6(6) . . ?
O16 C60 H60A 110.4 . . ?
C61 C60 H60A 110.4 . . ?
O16 C60 H60B 110.4 . . ?
C61 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C60 C61 C62A 101.7(9) . . ?
C60 C61 C62B 105.7(8) . . ?
C60 C61 H61A 111.4 . . ?
C62A C61 H61A 111.4 . . ?
C62B C61 H61A 84.4 . . ?
C60 C61 H61B 111.4 . . ?
C62A C61 H61B 111.4 . . ?
C62B C61 H61B 131.1 . . ?
H61A C61 H61B 109.3 . . ?
C63A C62A C61 101.1(13) . . ?
C63A C62A H62A 111.6 . . ?
C61 C62A H62A 111.6 . . ?
C63A C62A H62B 111.6 . . ?
C61 C62A H62B 111.6 . . ?
H62A C62A H62B 109.4 . . ?
O16 C63A C62A 100.0(12) . . ?
O16 C63A H63A 111.8 . . ?
C62A C63A H63A 111.8 . . ?
O16 C63A H63B 111.8 . . ?
C62A C63A H63B 111.8 . . ?
H63A C63A H63B 109.5 . . ?
C63B C62B C61 95.5(13) . . ?
C63B C62B H62C 112.6 . . ?
C61 C62B H62C 112.6 . . ?
C63B C62B H62D 112.6 . . ?
C61 C62B H62D 112.6 . . ?
H62C C62B H62D 110.1 . . ?
O16 C63B C62B 109.0(13) . . ?
O16 C63B H63C 109.9 . . ?
C62B C63B H63C 109.9 . . ?
O16 C63B H63D 109.9 . . ?
C62B C63B H63D 109.9 . . ?
H63C C63B H63D 108.3 . . ?
C67 O17 C64 106.1(5) . . ?
O17 C67 C66 105.4(5) . . ?
O17 C67 H67A 110.7 . . ?
C66 C67 H67A 110.7 . . ?
O17 C67 H67B 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C67 C66 C65 103.7(6) . . ?
C67 C66 H66A 111.0 . . ?
C65 C66 H66A 111.0 . . ?
C67 C66 H66B 111.0 . . ?
C65 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
O17 C64 C65 105.7(5) . . ?
O17 C64 H64A 110.6 . . ?
C65 C64 H64A 110.6 . . ?
O17 C64 H64B 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C64 C65 C66 104.0(5) . . ?
C64 C65 H65A 111.0 . . ?
C66 C65 H65A 111.0 . . ?
C64 C65 H65B 111.0 . . ?
C66 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O1 1.977(4) . ?
Ta1 O8 1.981(4) . ?
Ta1 O3 1.982(3) . ?
Ta1 O10 2.084(4) . ?
Ta1 O9 2.140(4) . ?
Ta1 C4 2.463(6) . ?
Ta1 C3 2.471(6) . ?
Ta1 C2 2.482(5) . ?
Ta1 C1 2.515(6) . ?
Ta1 C5 2.516(6) . ?
Ta2 O5 1.960(4) . ?
Ta2 O4 1.978(4) . ?
Ta2 O7 1.988(4) . ?
Ta2 O9 2.097(4) . ?
Ta2 O10 2.124(4) . ?
Ta2 C12 2.449(6) . ?
Ta2 C11 2.471(6) . ?
Ta2 C13 2.491(6) . ?
Ta2 C15 2.494(6) . ?
Ta2 C14 2.505(5) . ?
O3 B2 1.374(7) . ?
O4 B2 1.365(7) . ?
O7 B4 1.361(7) . ?
O8 B4 1.366(8) . ?
O5 B3 1.363(7) . ?
O6 B3 1.383(8) . ?
O6 H6F 0.8200 . ?
O1 B1 1.362(7) . ?
O2 B1 1.387(7) . ?
O2 H2F 0.8200 . ?
C33 C32 1.392(8) . ?
C33 C34 1.394(8) . ?
C33 C37 1.499(7) . ?
C39 C44 1.404(8) . ?
C39 C40 1.413(8) . ?
C39 B3 1.591(8) . ?
C40 C41 1.397(8) . ?
C40 C45 1.509(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C42 C43 1.375(8) . ?
C42 C41 1.386(8) . ?
C42 C46 1.505(8) . ?
C41 H41 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C43 C44 1.392(8) . ?
C43 H43 0.9300 . ?
C47 C44 1.516(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C21 C22 1.402(8) . ?
C21 C26 1.404(8) . ?
C21 B1 1.580(8) . ?
C22 C23 1.390(8) . ?
C22 C27 1.511(8) . ?
C23 C24 1.390(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(8) . ?
C24 C28 1.503(8) . ?
C25 C26 1.389(8) . ?
C25 H25 0.9300 . ?
C26 C29 1.499(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C48 C53 1.403(8) . ?
C48 C49 1.410(8) . ?
C48 B4 1.602(8) . ?
C53 C52 1.382(8) . ?
C53 C56 1.512(8) . ?
C52 C51 1.389(8) . ?
C52 H52 0.9300 . ?
C50 C51 1.382(8) . ?
C50 C49 1.385(8) . ?
C50 H50 0.9300 . ?
C51 C55 1.511(7) . ?
C49 C54 1.505(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C30 C35 1.405(8) . ?
C30 C31 1.408(8) . ?
C30 B2 1.593(8) . ?
C35 C34 1.392(8) . ?
C35 C38 1.503(8) . ?
C34 H34 0.9300 . ?
C32 C31 1.392(8) . ?
C32 H32 0.9300 . ?
C31 C36 1.511(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C7 C2 1.499(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C3 1.493(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C4 1.511(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C5 1.482(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 C1 1.490(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 C5 1.401(9) . ?
C1 C2 1.429(8) . ?
C2 C3 1.410(8) . ?
C3 C4 1.425(8) . ?
C4 C5 1.405(8) . ?
C17 C12 1.512(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C13 1.497(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C14 1.502(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C15 1.492(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 C11 1.505(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 C12 1.415(8) . ?
C11 C15 1.423(8) . ?
C12 C13 1.427(8) . ?
C13 C14 1.389(8) . ?
C14 C15 1.420(8) . ?
O16 C63A 1.409(12) . ?
O16 C60 1.429(8) . ?
O16 C63B 1.459(14) . ?
C60 C61 1.515(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62A 1.56(2) . ?
C61 C62B 1.59(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62A C63A 1.526(16) . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C63A H63A 0.9700 . ?
C63A H63B 0.9700 . ?
C62B C63B 1.521(16) . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
C63B H63C 0.9700 . ?
C63B H63D 0.9700 . ?
O17 C67 1.419(7) . ?
O17 C64 1.427(7) . ?
C67 C66 1.518(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C66 C65 1.539(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 C65 1.535(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ta1 O3 B2 125.8(5) . . . . ?
O8 Ta1 O3 B2 14.8(7) . . . . ?
O10 Ta1 O3 B2 -30.3(5) . . . . ?
O9 Ta1 O3 B2 45.7(5) . . . . ?
C4 Ta1 O3 B2 -108.1(5) . . . . ?
C3 Ta1 O3 B2 -104.4(5) . . . . ?
C2 Ta1 O3 B2 -141.7(5) . . . . ?
C1 Ta1 O3 B2 -159.9(5) . . . . ?
C5 Ta1 O3 B2 -140.1(5) . . . . ?
O5 Ta2 O4 B2 119.9(5) . . . . ?
O7 Ta2 O4 B2 12.4(7) . . . . ?
O9 Ta2 O4 B2 -35.2(5) . . . . ?
O10 Ta2 O4 B2 40.5(5) . . . . ?
C12 Ta2 O4 B2 -153.4(5) . . . . ?
C11 Ta2 O4 B2 -119.4(5) . . . . ?
C13 Ta2 O4 B2 -164.5(5) . . . . ?
C15 Ta2 O4 B2 -105.8(5) . . . . ?
C14 Ta2 O4 B2 -134.3(5) . . . . ?
O5 Ta2 O7 B4 -125.5(5) . . . . ?
O4 Ta2 O7 B4 -17.2(7) . . . . ?
O9 Ta2 O7 B4 31.1(5) . . . . ?
O10 Ta2 O7 B4 -45.2(5) . . . . ?
C12 Ta2 O7 B4 144.9(5) . . . . ?
C11 Ta2 O7 B4 105.5(5) . . . . ?
C13 Ta2 O7 B4 159.8(5) . . . . ?
C15 Ta2 O7 B4 105.9(5) . . . . ?
C14 Ta2 O7 B4 137.1(5) . . . . ?
O1 Ta1 O8 B4 -119.1(5) . . . . ?
O3 Ta1 O8 B4 -9.2(7) . . . . ?
O10 Ta1 O8 B4 35.4(5) . . . . ?
O9 Ta1 O8 B4 -40.4(5) . . . . ?
C4 Ta1 O8 B4 107.7(5) . . . . ?
C3 Ta1 O8 B4 118.6(5) . . . . ?
C2 Ta1 O8 B4 152.4(5) . . . . ?
C1 Ta1 O8 B4 165.3(5) . . . . ?
C5 Ta1 O8 B4 138.1(5) . . . . ?
O1 Ta1 O10 Ta2 9.5(4) . . . . ?
O8 Ta1 O10 Ta2 -78.83(16) . . . . ?
O3 Ta1 O10 Ta2 81.01(16) . . . . ?
O9 Ta1 O10 Ta2 -0.58(13) . . . . ?
C4 Ta1 O10 Ta2 167.46(19) . . . . ?
C3 Ta1 O10 Ta2 -158.69(19) . . . . ?
C2 Ta1 O10 Ta2 -151.04(17) . . . . ?
C1 Ta1 O10 Ta2 174.65(19) . . . . ?
C5 Ta1 O10 Ta2 151.23(18) . . . . ?
O5 Ta2 O10 Ta1 176.55(17) . . . . ?
O4 Ta2 O10 Ta1 -85.00(16) . . . . ?
O7 Ta2 O10 Ta1 81.57(16) . . . . ?
O9 Ta2 O10 Ta1 0.59(14) . . . . ?
C12 Ta2 O10 Ta1 -115.4(4) . . . . ?
C11 Ta2 O10 Ta1 -46.3(4) . . . . ?
C13 Ta2 O10 Ta1 164.0(4) . . . . ?
C15 Ta2 O10 Ta1 18.0(3) . . . . ?
C14 Ta2 O10 Ta1 86.4(4) . . . . ?
O5 Ta2 O9 Ta1 -10.1(4) . . . . ?
O4 Ta2 O9 Ta1 77.44(16) . . . . ?
O7 Ta2 O9 Ta1 -81.28(16) . . . . ?
O10 Ta2 O9 Ta1 -0.57(13) . . . . ?
C12 Ta2 O9 Ta1 151.54(18) . . . . ?
C11 Ta2 O9 Ta1 156.09(19) . . . . ?
C13 Ta2 O9 Ta1 -171.60(19) . . . . ?
C15 Ta2 O9 Ta1 -170.9(2) . . . . ?
C14 Ta2 O9 Ta1 -152.50(17) . . . . ?
O1 Ta1 O9 Ta2 -175.05(17) . . . . ?
O8 Ta1 O9 Ta2 84.98(16) . . . . ?
O3 Ta1 O9 Ta2 -80.32(16) . . . . ?
O10 Ta1 O9 Ta2 0.59(14) . . . . ?
C4 Ta1 O9 Ta2 -22.3(4) . . . . ?
C3 Ta1 O9 Ta2 44.0(4) . . . . ?
C2 Ta1 O9 Ta2 111.6(3) . . . . ?
C1 Ta1 O9 Ta2 -170.9(3) . . . . ?
C5 Ta1 O9 Ta2 -92.6(4) . . . . ?
O4 Ta2 O5 B3 -109.1(6) . . . . ?
O7 Ta2 O5 B3 43.5(6) . . . . ?
O9 Ta2 O5 B3 -24.6(8) . . . . ?
O10 Ta2 O5 B3 -33.9(6) . . . . ?
C12 Ta2 O5 B3 171.8(6) . . . . ?
C11 Ta2 O5 B3 171.4(6) . . . . ?
C13 Ta2 O5 B3 140.6(7) . . . . ?
C15 Ta2 O5 B3 131.4(6) . . . . ?
C14 Ta2 O5 B3 118.3(6) . . . . ?
O8 Ta1 O1 B1 105.7(6) . . . . ?
O3 Ta1 O1 B1 -47.3(6) . . . . ?
O10 Ta1 O1 B1 21.1(8) . . . . ?
O9 Ta1 O1 B1 30.9(6) . . . . ?
C4 Ta1 O1 B1 -132.0(6) . . . . ?
C3 Ta1 O1 B1 -172.9(6) . . . . ?
C2 Ta1 O1 B1 -176.7(6) . . . . ?
C1 Ta1 O1 B1 -147.2(6) . . . . ?
C5 Ta1 O1 B1 -122.1(6) . . . . ?
C44 C39 C40 C41 2.7(8) . . . . ?
B3 C39 C40 C41 -176.2(5) . . . . ?
C44 C39 C40 C45 -177.8(6) . . . . ?
B3 C39 C40 C45 3.4(8) . . . . ?
C43 C42 C41 C40 -1.9(9) . . . . ?
C46 C42 C41 C40 178.1(6) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C45 C40 C41 C42 179.9(6) . . . . ?
C41 C42 C43 C44 2.2(9) . . . . ?
C46 C42 C43 C44 -177.8(6) . . . . ?
C26 C21 C22 C23 -0.2(9) . . . . ?
B1 C21 C22 C23 177.0(5) . . . . ?
C26 C21 C22 C27 -178.4(6) . . . . ?
B1 C21 C22 C27 -1.2(9) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C27 C22 C23 C24 178.8(6) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C22 C23 C24 C28 179.3(6) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C28 C24 C25 C26 -179.2(6) . . . . ?
C24 C25 C26 C21 -0.7(9) . . . . ?
C24 C25 C26 C29 179.5(6) . . . . ?
C22 C21 C26 C25 0.3(9) . . . . ?
B1 C21 C26 C25 -176.9(5) . . . . ?
C22 C21 C26 C29 -180.0(5) . . . . ?
B1 C21 C26 C29 2.8(9) . . . . ?
C49 C48 C53 C52 -0.1(8) . . . . ?
B4 C48 C53 C52 178.1(5) . . . . ?
C49 C48 C53 C56 179.1(5) . . . . ?
B4 C48 C53 C56 -2.7(8) . . . . ?
C48 C53 C52 C51 -0.9(9) . . . . ?
C56 C53 C52 C51 179.9(5) . . . . ?
C49 C50 C51 C52 -0.9(9) . . . . ?
C49 C50 C51 C55 -178.9(6) . . . . ?
C53 C52 C51 C50 1.4(9) . . . . ?
C53 C52 C51 C55 179.4(6) . . . . ?
C51 C50 C49 C48 0.0(9) . . . . ?
C51 C50 C49 C54 -179.2(6) . . . . ?
C53 C48 C49 C50 0.6(9) . . . . ?
B4 C48 C49 C50 -177.6(5) . . . . ?
C53 C48 C49 C54 179.7(5) . . . . ?
B4 C48 C49 C54 1.5(9) . . . . ?
C31 C30 C35 C34 -0.4(8) . . . . ?
B2 C30 C35 C34 179.6(5) . . . . ?
C31 C30 C35 C38 179.7(5) . . . . ?
B2 C30 C35 C38 -0.3(8) . . . . ?
C30 C35 C34 C33 2.4(9) . . . . ?
C38 C35 C34 C33 -177.7(5) . . . . ?
C32 C33 C34 C35 -1.7(9) . . . . ?
C37 C33 C34 C35 179.5(5) . . . . ?
C34 C33 C32 C31 -1.0(9) . . . . ?
C37 C33 C32 C31 177.8(6) . . . . ?
C33 C32 C31 C30 3.0(9) . . . . ?
C33 C32 C31 C36 -176.7(5) . . . . ?
C35 C30 C31 C32 -2.2(8) . . . . ?
B2 C30 C31 C32 177.8(5) . . . . ?
C35 C30 C31 C36 177.5(5) . . . . ?
B2 C30 C31 C36 -2.5(8) . . . . ?
O1 Ta1 C1 C5 127.7(4) . . . . ?
O8 Ta1 C1 C5 -139.7(4) . . . . ?
O3 Ta1 C1 C5 37.7(4) . . . . ?
O10 Ta1 C1 C5 -45.7(4) . . . . ?
O9 Ta1 C1 C5 123.4(4) . . . . ?
C4 Ta1 C1 C5 -37.1(3) . . . . ?
C3 Ta1 C1 C5 -78.7(4) . . . . ?
C2 Ta1 C1 C5 -116.0(5) . . . . ?
O1 Ta1 C1 C2 -116.3(4) . . . . ?
O8 Ta1 C1 C2 -23.6(4) . . . . ?
O3 Ta1 C1 C2 153.7(3) . . . . ?
O10 Ta1 C1 C2 70.3(4) . . . . ?
O9 Ta1 C1 C2 -120.5(4) . . . . ?
C4 Ta1 C1 C2 78.9(4) . . . . ?
C3 Ta1 C1 C2 37.4(3) . . . . ?
C5 Ta1 C1 C2 116.0(5) . . . . ?
O1 Ta1 C1 C6 5.2(5) . . . . ?
O8 Ta1 C1 C6 97.8(6) . . . . ?
O3 Ta1 C1 C6 -84.9(6) . . . . ?
O10 Ta1 C1 C6 -168.3(5) . . . . ?
O9 Ta1 C1 C6 0.9(8) . . . . ?
C4 Ta1 C1 C6 -159.6(6) . . . . ?
C3 Ta1 C1 C6 158.8(6) . . . . ?
C2 Ta1 C1 C6 121.4(7) . . . . ?
C5 Ta1 C1 C6 -122.5(7) . . . . ?
C5 C1 C2 C3 -0.5(7) . . . . ?
C6 C1 C2 C3 175.1(5) . . . . ?
Ta1 C1 C2 C3 -66.0(4) . . . . ?
C5 C1 C2 C7 -178.1(6) . . . . ?
C6 C1 C2 C7 -2.4(10) . . . . ?
Ta1 C1 C2 C7 116.4(6) . . . . ?
C5 C1 C2 Ta1 65.5(4) . . . . ?
C6 C1 C2 Ta1 -118.9(6) . . . . ?
O1 Ta1 C2 C3 174.2(3) . . . . ?
O8 Ta1 C2 C3 -88.3(3) . . . . ?
O3 Ta1 C2 C3 80.4(4) . . . . ?
O10 Ta1 C2 C3 -14.0(4) . . . . ?
O9 Ta1 C2 C3 -114.7(4) . . . . ?
C4 Ta1 C2 C3 38.1(3) . . . . ?
C1 Ta1 C2 C3 114.6(5) . . . . ?
C5 Ta1 C2 C3 78.5(4) . . . . ?
O1 Ta1 C2 C1 59.6(4) . . . . ?
O8 Ta1 C2 C1 157.1(4) . . . . ?
O3 Ta1 C2 C1 -34.2(4) . . . . ?
O10 Ta1 C2 C1 -128.6(3) . . . . ?
O9 Ta1 C2 C1 130.7(4) . . . . ?
C4 Ta1 C2 C1 -76.5(4) . . . . ?
C3 Ta1 C2 C1 -114.6(5) . . . . ?
C5 Ta1 C2 C1 -36.1(4) . . . . ?
O1 Ta1 C2 C7 -65.0(5) . . . . ?
O8 Ta1 C2 C7 32.6(5) . . . . ?
O3 Ta1 C2 C7 -158.7(4) . . . . ?
O10 Ta1 C2 C7 106.9(5) . . . . ?
O9 Ta1 C2 C7 6.1(7) . . . . ?
C4 Ta1 C2 C7 159.0(6) . . . . ?
C3 Ta1 C2 C7 120.9(6) . . . . ?
C1 Ta1 C2 C7 -124.5(7) . . . . ?
C5 Ta1 C2 C7 -160.6(6) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C7 C2 C3 C4 178.8(5) . . . . ?
Ta1 C2 C3 C4 -65.9(4) . . . . ?
C1 C2 C3 C8 -175.5(6) . . . . ?
C7 C2 C3 C8 2.1(9) . . . . ?
Ta1 C2 C3 C8 117.4(6) . . . . ?
C1 C2 C3 Ta1 67.1(4) . . . . ?
C7 C2 C3 Ta1 -115.2(6) . . . . ?
O1 Ta1 C3 C2 -6.9(4) . . . . ?
O8 Ta1 C3 C2 84.6(3) . . . . ?
O3 Ta1 C3 C2 -120.7(3) . . . . ?
O10 Ta1 C3 C2 167.1(3) . . . . ?
O9 Ta1 C3 C2 125.1(4) . . . . ?
C4 Ta1 C3 C2 -114.1(5) . . . . ?
C1 Ta1 C3 C2 -37.6(3) . . . . ?
C5 Ta1 C3 C2 -77.4(4) . . . . ?
O1 Ta1 C3 C4 107.1(3) . . . . ?
O8 Ta1 C3 C4 -161.3(4) . . . . ?
O3 Ta1 C3 C4 -6.6(4) . . . . ?
O10 Ta1 C3 C4 -78.8(3) . . . . ?
O9 Ta1 C3 C4 -120.8(4) . . . . ?
C2 Ta1 C3 C4 114.1(5) . . . . ?
C1 Ta1 C3 C4 76.5(4) . . . . ?
C5 Ta1 C3 C4 36.7(3) . . . . ?
O1 Ta1 C3 C8 -128.2(5) . . . . ?
O8 Ta1 C3 C8 -36.7(5) . . . . ?
O3 Ta1 C3 C8 118.0(5) . . . . ?
O10 Ta1 C3 C8 45.8(5) . . . . ?
O9 Ta1 C3 C8 3.8(7) . . . . ?
C4 Ta1 C3 C8 124.7(6) . . . . ?
C2 Ta1 C3 C8 -121.3(6) . . . . ?
C1 Ta1 C3 C8 -158.8(6) . . . . ?
C5 Ta1 C3 C8 161.4(6) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C8 C3 C4 C5 175.2(6) . . . . ?
Ta1 C3 C4 C5 -68.0(4) . . . . ?
C2 C3 C4 C9 -178.3(5) . . . . ?
C8 C3 C4 C9 -1.7(10) . . . . ?
Ta1 C3 C4 C9 115.1(6) . . . . ?
C2 C3 C4 Ta1 66.6(4) . . . . ?
C8 C3 C4 Ta1 -116.9(6) . . . . ?
O1 Ta1 C4 C5 18.4(4) . . . . ?
O8 Ta1 C4 C5 134.8(3) . . . . ?
O3 Ta1 C4 C5 -70.7(4) . . . . ?
O10 Ta1 C4 C5 -150.1(4) . . . . ?
O9 Ta1 C4 C5 -127.5(4) . . . . ?
C3 Ta1 C4 C5 115.2(5) . . . . ?
C2 Ta1 C4 C5 77.7(4) . . . . ?
C1 Ta1 C4 C5 36.6(3) . . . . ?
O1 Ta1 C4 C3 -96.8(4) . . . . ?
O8 Ta1 C4 C3 19.6(4) . . . . ?
O3 Ta1 C4 C3 174.1(4) . . . . ?
O10 Ta1 C4 C3 94.7(3) . . . . ?
O9 Ta1 C4 C3 117.3(4) . . . . ?
C2 Ta1 C4 C3 -37.5(3) . . . . ?
C1 Ta1 C4 C3 -78.6(4) . . . . ?
C5 Ta1 C4 C3 -115.2(5) . . . . ?
O1 Ta1 C4 C9 139.7(4) . . . . ?
O8 Ta1 C4 C9 -103.9(5) . . . . ?
O3 Ta1 C4 C9 50.6(5) . . . . ?
O10 Ta1 C4 C9 -28.8(4) . . . . ?
O9 Ta1 C4 C9 -6.2(6) . . . . ?
C3 Ta1 C4 C9 -123.4(6) . . . . ?
C2 Ta1 C4 C9 -161.0(5) . . . . ?
C1 Ta1 C4 C9 157.9(5) . . . . ?
C5 Ta1 C4 C9 121.3(6) . . . . ?
C2 C1 C5 C4 -0.3(7) . . . . ?
C6 C1 C5 C4 -176.0(5) . . . . ?
Ta1 C1 C5 C4 64.0(4) . . . . ?
C2 C1 C5 C10 177.5(6) . . . . ?
C6 C1 C5 C10 1.8(10) . . . . ?
Ta1 C1 C5 C10 -118.2(6) . . . . ?
C2 C1 C5 Ta1 -64.4(4) . . . . ?
C6 C1 C5 Ta1 120.0(6) . . . . ?
C3 C4 C5 C1 1.1(7) . . . . ?
C9 C4 C5 C1 178.1(5) . . . . ?
Ta1 C4 C5 C1 -65.5(4) . . . . ?
C3 C4 C5 C10 -176.8(6) . . . . ?
C9 C4 C5 C10 0.2(9) . . . . ?
Ta1 C4 C5 C10 116.6(6) . . . . ?
C3 C4 C5 Ta1 66.6(4) . . . . ?
C9 C4 C5 Ta1 -116.4(5) . . . . ?
O1 Ta1 C5 C1 -49.8(4) . . . . ?
O8 Ta1 C5 C1 54.2(4) . . . . ?
O3 Ta1 C5 C1 -141.4(4) . . . . ?
O10 Ta1 C5 C1 145.7(4) . . . . ?
O9 Ta1 C5 C1 -128.9(4) . . . . ?
C4 Ta1 C5 C1 115.4(5) . . . . ?
C3 Ta1 C5 C1 77.8(4) . . . . ?
C2 Ta1 C5 C1 37.1(3) . . . . ?
O1 Ta1 C5 C4 -165.2(3) . . . . ?
O8 Ta1 C5 C4 -61.2(4) . . . . ?
O3 Ta1 C5 C4 103.2(4) . . . . ?
O10 Ta1 C5 C4 30.2(4) . . . . ?
O9 Ta1 C5 C4 115.7(4) . . . . ?
C3 Ta1 C5 C4 -37.6(3) . . . . ?
C2 Ta1 C5 C4 -78.3(4) . . . . ?
C1 Ta1 C5 C4 -115.4(5) . . . . ?
O1 Ta1 C5 C10 74.6(6) . . . . ?
O8 Ta1 C5 C10 178.6(5) . . . . ?
O3 Ta1 C5 C10 -17.0(5) . . . . ?
O10 Ta1 C5 C10 -90.0(6) . . . . ?
O9 Ta1 C5 C10 -4.5(8) . . . . ?
C4 Ta1 C5 C10 -120.2(7) . . . . ?
C3 Ta1 C5 C10 -157.8(6) . . . . ?
C2 Ta1 C5 C10 161.4(6) . . . . ?
C1 Ta1 C5 C10 124.3(7) . . . . ?
O5 Ta2 C11 C12 0.7(4) . . . . ?
O4 Ta2 C11 C12 -89.0(3) . . . . ?
O7 Ta2 C11 C12 115.5(3) . . . . ?
O9 Ta2 C11 C12 -172.6(3) . . . . ?
O10 Ta2 C11 C12 -127.4(4) . . . . ?
C13 Ta2 C11 C12 37.5(3) . . . . ?
C15 Ta2 C11 C12 114.8(5) . . . . ?
C14 Ta2 C11 C12 77.2(4) . . . . ?
O5 Ta2 C11 C15 -114.1(3) . . . . ?
O4 Ta2 C11 C15 156.2(4) . . . . ?
O7 Ta2 C11 C15 0.7(4) . . . . ?
O9 Ta2 C11 C15 72.6(3) . . . . ?
O10 Ta2 C11 C15 117.7(4) . . . . ?
C12 Ta2 C11 C15 -114.8(5) . . . . ?
C13 Ta2 C11 C15 -77.3(4) . . . . ?
C14 Ta2 C11 C15 -37.7(3) . . . . ?
O5 Ta2 C11 C16 121.5(5) . . . . ?
O4 Ta2 C11 C16 31.7(5) . . . . ?
O7 Ta2 C11 C16 -123.8(5) . . . . ?
O9 Ta2 C11 C16 -51.8(5) . . . . ?
O10 Ta2 C11 C16 -6.7(7) . . . . ?
C12 Ta2 C11 C16 120.7(6) . . . . ?
C13 Ta2 C11 C16 158.3(6) . . . . ?
C15 Ta2 C11 C16 -124.4(6) . . . . ?
C14 Ta2 C11 C16 -162.1(6) . . . . ?
C15 C11 C12 C13 -1.1(6) . . . . ?
C16 C11 C12 C13 176.9(6) . . . . ?
Ta2 C11 C12 C13 -67.5(4) . . . . ?
C15 C11 C12 C17 -179.3(6) . . . . ?
C16 C11 C12 C17 -1.4(9) . . . . ?
Ta2 C11 C12 C17 114.2(6) . . . . ?
C15 C11 C12 Ta2 66.4(4) . . . . ?
C16 C11 C12 Ta2 -115.6(6) . . . . ?
O5 Ta2 C12 C11 -179.4(3) . . . . ?
O4 Ta2 C12 C11 84.1(3) . . . . ?
O7 Ta2 C12 C11 -87.3(4) . . . . ?
O9 Ta2 C12 C11 8.2(4) . . . . ?
O10 Ta2 C12 C11 114.1(4) . . . . ?
C13 Ta2 C12 C11 -114.9(5) . . . . ?
C15 Ta2 C12 C11 -37.4(3) . . . . ?
C14 Ta2 C12 C11 -78.1(4) . . . . ?
O5 Ta2 C12 C13 -64.5(4) . . . . ?
O4 Ta2 C12 C13 -161.1(4) . . . . ?
O7 Ta2 C12 C13 27.6(4) . . . . ?
O9 Ta2 C12 C13 123.1(3) . . . . ?
O10 Ta2 C12 C13 -131.0(4) . . . . ?
C11 Ta2 C12 C13 114.9(5) . . . . ?
C15 Ta2 C12 C13 77.5(4) . . . . ?
C14 Ta2 C12 C13 36.8(3) . . . . ?
O5 Ta2 C12 C17 58.0(5) . . . . ?
O4 Ta2 C12 C17 -38.6(5) . . . . ?
O7 Ta2 C12 C17 150.1(4) . . . . ?
O9 Ta2 C12 C17 -114.4(5) . . . . ?
O10 Ta2 C12 C17 -8.5(7) . . . . ?
C11 Ta2 C12 C17 -122.6(6) . . . . ?
C13 Ta2 C12 C17 122.5(7) . . . . ?
C15 Ta2 C12 C17 -160.0(6) . . . . ?
C14 Ta2 C12 C17 159.3(6) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C17 C12 C13 C14 178.7(5) . . . . ?
Ta2 C12 C13 C14 -66.6(4) . . . . ?
C11 C12 C13 C18 -173.4(6) . . . . ?
C17 C12 C13 C18 4.9(10) . . . . ?
Ta2 C12 C13 C18 119.6(6) . . . . ?
C11 C12 C13 Ta2 67.1(4) . . . . ?
C17 C12 C13 Ta2 -114.7(6) . . . . ?
O5 Ta2 C13 C14 -135.2(4) . . . . ?
O4 Ta2 C13 C14 134.3(3) . . . . ?
O7 Ta2 C13 C14 -44.2(4) . . . . ?
O9 Ta2 C13 C14 36.8(4) . . . . ?
O10 Ta2 C13 C14 -122.4(4) . . . . ?
C12 Ta2 C13 C14 114.3(5) . . . . ?
C11 Ta2 C13 C14 76.9(4) . . . . ?
C15 Ta2 C13 C14 36.1(3) . . . . ?
O5 Ta2 C13 C12 110.5(4) . . . . ?
O4 Ta2 C13 C12 20.0(4) . . . . ?
O7 Ta2 C13 C12 -158.5(3) . . . . ?
O9 Ta2 C13 C12 -77.4(4) . . . . ?
O10 Ta2 C13 C12 123.4(4) . . . . ?
C11 Ta2 C13 C12 -37.4(3) . . . . ?
C15 Ta2 C13 C12 -78.2(4) . . . . ?
C14 Ta2 C13 C12 -114.3(5) . . . . ?
O5 Ta2 C13 C18 -10.8(5) . . . . ?
O4 Ta2 C13 C18 -101.4(5) . . . . ?
O7 Ta2 C13 C18 80.1(6) . . . . ?
O9 Ta2 C13 C18 161.2(5) . . . . ?
O10 Ta2 C13 C18 2.0(8) . . . . ?
C12 Ta2 C13 C18 -121.4(7) . . . . ?
C11 Ta2 C13 C18 -158.7(6) . . . . ?
C15 Ta2 C13 C18 160.4(6) . . . . ?
C14 Ta2 C13 C18 124.4(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C18 C13 C14 C15 174.1(6) . . . . ?
Ta2 C13 C14 C15 -64.3(4) . . . . ?
C12 C13 C14 C19 -177.2(6) . . . . ?
C18 C13 C14 C19 -3.5(10) . . . . ?
Ta2 C13 C14 C19 118.1(6) . . . . ?
C12 C13 C14 Ta2 64.7(4) . . . . ?
C18 C13 C14 Ta2 -121.6(6) . . . . ?
O5 Ta2 C14 C13 43.3(4) . . . . ?
O4 Ta2 C14 C13 -61.8(4) . . . . ?
O7 Ta2 C14 C13 134.2(4) . . . . ?
O9 Ta2 C14 C13 -151.7(3) . . . . ?
O10 Ta2 C14 C13 129.3(4) . . . . ?
C12 Ta2 C14 C13 -38.3(3) . . . . ?
C11 Ta2 C14 C13 -79.7(4) . . . . ?
C15 Ta2 C14 C13 -117.7(5) . . . . ?
O5 Ta2 C14 C15 161.0(3) . . . . ?
O4 Ta2 C14 C15 56.0(4) . . . . ?
O7 Ta2 C14 C15 -108.1(3) . . . . ?
O9 Ta2 C14 C15 -34.0(3) . . . . ?
O10 Ta2 C14 C15 -112.9(4) . . . . ?
C12 Ta2 C14 C15 79.4(4) . . . . ?
C11 Ta2 C14 C15 38.0(3) . . . . ?
C13 Ta2 C14 C15 117.7(5) . . . . ?
O5 Ta2 C14 C19 -79.3(5) . . . . ?
O4 Ta2 C14 C19 175.7(4) . . . . ?
O7 Ta2 C14 C19 11.7(5) . . . . ?
O9 Ta2 C14 C19 85.7(5) . . . . ?
O10 Ta2 C14 C19 6.8(7) . . . . ?
C12 Ta2 C14 C19 -160.9(6) . . . . ?
C11 Ta2 C14 C19 157.8(6) . . . . ?
C13 Ta2 C14 C19 -122.5(7) . . . . ?
C15 Ta2 C14 C19 119.7(6) . . . . ?
C13 C14 C15 C11 -1.0(7) . . . . ?
C19 C14 C15 C11 176.6(5) . . . . ?
Ta2 C14 C15 C11 -65.5(4) . . . . ?
C13 C14 C15 C20 -177.2(5) . . . . ?
C19 C14 C15 C20 0.5(9) . . . . ?
Ta2 C14 C15 C20 118.4(6) . . . . ?
C13 C14 C15 Ta2 64.5(4) . . . . ?
C19 C14 C15 Ta2 -117.9(6) . . . . ?
C12 C11 C15 C14 1.3(6) . . . . ?
C16 C11 C15 C14 -176.6(6) . . . . ?
Ta2 C11 C15 C14 66.5(4) . . . . ?
C12 C11 C15 C20 177.3(6) . . . . ?
C16 C11 C15 C20 -0.6(10) . . . . ?
Ta2 C11 C15 C20 -117.5(6) . . . . ?
C12 C11 C15 Ta2 -65.2(4) . . . . ?
C16 C11 C15 Ta2 116.9(6) . . . . ?
O5 Ta2 C15 C14 -24.4(4) . . . . ?
O4 Ta2 C15 C14 -138.5(3) . . . . ?
O7 Ta2 C15 C14 66.6(3) . . . . ?
O9 Ta2 C15 C14 145.4(3) . . . . ?
O10 Ta2 C15 C14 128.0(4) . . . . ?
C12 Ta2 C15 C14 -76.4(4) . . . . ?
C11 Ta2 C15 C14 -113.9(5) . . . . ?
C13 Ta2 C15 C14 -35.2(3) . . . . ?
O5 Ta2 C15 C11 89.5(4) . . . . ?
O4 Ta2 C15 C11 -24.6(4) . . . . ?
O7 Ta2 C15 C11 -179.4(3) . . . . ?
O9 Ta2 C15 C11 -100.7(3) . . . . ?
O10 Ta2 C15 C11 -118.0(4) . . . . ?
C12 Ta2 C15 C11 37.5(3) . . . . ?
C13 Ta2 C15 C11 78.7(4) . . . . ?
C14 Ta2 C15 C11 113.9(5) . . . . ?
O5 Ta2 C15 C20 -146.3(4) . . . . ?
O4 Ta2 C15 C20 99.6(5) . . . . ?
O7 Ta2 C15 C20 -55.2(5) . . . . ?
O9 Ta2 C15 C20 23.5(5) . . . . ?
O10 Ta2 C15 C20 6.2(7) . . . . ?
C12 Ta2 C15 C20 161.7(6) . . . . ?
C11 Ta2 C15 C20 124.2(7) . . . . ?
C13 Ta2 C15 C20 -157.1(6) . . . . ?
C14 Ta2 C15 C20 -121.9(6) . . . . ?
C42 C43 C44 C39 -0.1(9) . . . . ?
C42 C43 C44 C47 -178.8(6) . . . . ?
C40 C39 C44 C43 -2.4(9) . . . . ?
B3 C39 C44 C43 176.4(5) . . . . ?
C40 C39 C44 C47 176.3(5) . . . . ?
B3 C39 C44 C47 -4.9(9) . . . . ?
Ta2 O5 B3 O6 6.6(10) . . . . ?
Ta2 O5 B3 C39 -173.4(4) . . . . ?
C44 C39 B3 O5 118.3(7) . . . . ?
C40 C39 B3 O5 -63.0(8) . . . . ?
C44 C39 B3 O6 -61.7(8) . . . . ?
C40 C39 B3 O6 117.1(6) . . . . ?
Ta2 O4 B2 O3 1.1(9) . . . . ?
Ta2 O4 B2 C30 -179.4(3) . . . . ?
Ta1 O3 B2 O4 -8.9(9) . . . . ?
Ta1 O3 B2 C30 171.5(3) . . . . ?
C35 C30 B2 O4 50.4(8) . . . . ?
C31 C30 B2 O4 -129.6(6) . . . . ?
C35 C30 B2 O3 -130.1(6) . . . . ?
C31 C30 B2 O3 49.9(8) . . . . ?
Ta2 O7 B4 O8 9.1(9) . . . . ?
Ta2 O7 B4 C48 -171.4(4) . . . . ?
Ta1 O8 B4 O7 -1.9(9) . . . . ?
Ta1 O8 B4 C48 178.6(3) . . . . ?
C53 C48 B4 O7 133.7(6) . . . . ?
C49 C48 B4 O7 -48.1(8) . . . . ?
C53 C48 B4 O8 -46.8(8) . . . . ?
C49 C48 B4 O8 131.4(6) . . . . ?
Ta1 O1 B1 O2 -4.6(10) . . . . ?
Ta1 O1 B1 C21 176.0(4) . . . . ?
C22 C21 B1 O1 75.0(8) . . . . ?
C26 C21 B1 O1 -107.8(7) . . . . ?
C22 C21 B1 O2 -104.3(7) . . . . ?
C26 C21 B1 O2 72.8(8) . . . . ?
C63A O16 C60 C61 24.3(10) . . . . ?
C63B O16 C60 C61 -1.6(11) . . . . ?
O16 C60 C61 C62A 6.0(10) . . . . ?
O16 C60 C61 C62B -22.8(10) . . . . ?
C60 C61 C62A C63A -31.0(14) . . . . ?
C62B C61 C62A C63A 70(2) . . . . ?
C60 O16 C63A C62A -44.1(15) . . . . ?
C63B O16 C63A C62A 48(3) . . . . ?
C61 C62A C63A O16 45.6(16) . . . . ?
C60 C61 C62B C63B 35.6(15) . . . . ?
C62A C61 C62B C63B -49.9(18) . . . . ?
C63A O16 C63B C62B -69(3) . . . . ?
C60 O16 C63B C62B 27.1(19) . . . . ?
C61 C62B C63B O16 -37.9(18) . . . . ?
C64 O17 C67 C66 39.9(7) . . . . ?
O17 C67 C66 C65 -27.3(7) . . . . ?
C67 O17 C64 C65 -35.9(7) . . . . ?
O17 C64 C65 C66 17.4(7) . . . . ?
C67 C66 C65 C64 5.8(7) . . . . ?
