#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:00 +0100 (vie 25 de mar de 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009967.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_7009967
loop_
_publ_author_name
'Broder, Charlotte K.'
'Goeta, Andrés E.'
'Howard, Judith A. K.'
'Hughes, Andrew K.'
'Johnson, Andrew L.'
'Malget, John M.'
'Wade, Ken'
_publ_section_title
;
 Insertion and cleavage reactions of [closo-3,1,2-Ta(NMe2)3(C2B9H11)]
 with nitriles, phenols and thiols; structural characterisation of
 N,N-dimethylamidinate ligands †
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3526
_journal_paper_doi               10.1039/b004862n
_journal_year                    2000
_chemical_formula_sum            'C22 H35 B9 Cl5 F2 N4 Ta'
_chemical_formula_weight         849.03
_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                90.21(1)
_cell_angle_beta                 105.49(1)
_cell_angle_gamma                104.14(1)
_cell_formula_units_Z            2
_cell_length_a                   10.122(2)
_cell_length_b                   12.074(2)
_cell_length_c                   15.206(3)
_cell_measurement_reflns_used    574
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      13.64
_cell_volume                     1731.9(6)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-NT V5.1 (Bruker, 1998)'
_computing_publication_material  'SHELXTL-NT V5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       /w
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22150
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         2.892
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0330
_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)+(0.0518P)²+3.8816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                8767
_reflns_number_total             9387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004862n.txt
_cod_data_source_block           5
_cod_original_cell_volume        1732.0(6)
_cod_database_code               7009967
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 0.064437(13) 0.329348(10) 0.345196(8) 0.01771(5) Uani 1 1 d . . .
Cl1 Cl 0.07244(11) 0.34465(8) 0.50388(6) 0.03108(18) Uani 1 1 d . . .
B1 B 0.3068(5) 0.6530(3) 0.2627(3) 0.0265(8) Uani 1 1 d . . .
H1 H 0.3680 0.7320 0.2420 0.032 Uiso 1 1 calc R . .
B2 B 0.2465(5) 0.6526(4) 0.3610(3) 0.0289(8) Uani 1 1 d . . .
H2 H 0.2666 0.7303 0.4056 0.035 Uiso 1 1 calc R . .
B3 B 0.1233(4) 0.6280(3) 0.2522(3) 0.0262(8) Uani 1 1 d . . .
H3 H 0.0637 0.6912 0.2254 0.031 Uiso 1 1 calc R . .
B4 B 0.1799(5) 0.5444(4) 0.1813(3) 0.0285(8) Uani 1 1 d . . .
H4 H 0.1581 0.5536 0.1072 0.034 Uiso 1 1 calc R . .
B5 B 0.3409(5) 0.5163(4) 0.2470(3) 0.0314(9) Uani 1 1 d . . .
H5 H 0.4245 0.5069 0.2159 0.038 Uiso 1 1 calc R . .
B6 B 0.3812(4) 0.5835(4) 0.3579(3) 0.0306(9) Uani 1 1 d . . .
H6 H 0.4907 0.6173 0.4006 0.037 Uiso 1 1 calc R . .
C7 C 0.2399(4) 0.5163(3) 0.3960(2) 0.0251(7) Uani 1 1 d . . .
H7 H 0.242(5) 0.517(4) 0.462(3) 0.030 Uiso 1 1 d . . .
C8 C 0.0961(4) 0.5407(3) 0.3372(2) 0.0229(6) Uani 1 1 d . . .
H8 H 0.031(5) 0.553(4) 0.370(3) 0.027 Uiso 1 1 d . . .
B9 B 0.0444(4) 0.4776(3) 0.2316(3) 0.0249(7) Uani 1 1 d . . .
H9 H -0.0663 0.4489 0.1895 0.030 Uiso 1 1 calc R . .
B10 B 0.1782(5) 0.4075(3) 0.2267(3) 0.0261(8) Uani 1 1 d . . .
H10 H 0.1593 0.3321 0.1799 0.031 Uiso 1 1 calc R . .
B11 B 0.3017(4) 0.4342(4) 0.3371(3) 0.0264(8) Uani 1 1 d . . .
H11 H 0.3668 0.3756 0.3671 0.032 Uiso 1 1 calc R . .
N1 N -0.1322(3) 0.2877(3) 0.2949(2) 0.0234(5) Uani 1 1 d . . .
C10 C -0.2624(4) 0.2665(3) 0.2446(2) 0.0223(6) Uani 1 1 d . . .
C11 C -0.2973(4) 0.2142(4) 0.1495(3) 0.0288(7) Uani 1 1 d . . .
C12 C -0.2750(5) 0.1072(4) 0.1366(3) 0.0412(10) Uani 1 1 d . . .
H12A H -0.2400 0.0689 0.1871 0.049 Uiso 1 1 calc R . .
C13 C -0.3048(6) 0.0567(6) 0.0485(4) 0.0597(16) Uani 1 1 d . . .
H13A H -0.2919 -0.0157 0.0392 0.072 Uiso 1 1 calc R . .
C14 C -0.3536(6) 0.1172(7) -0.0239(4) 0.067(2) Uani 1 1 d . . .
F1 F -0.3833(5) 0.0678(5) -0.1092(3) 0.104(2) Uani 1 1 d . . .
C15 C -0.3742(7) 0.2240(8) -0.0134(4) 0.068(2) Uani 1 1 d . . .
H15A H -0.4063 0.2627 -0.0643 0.081 Uiso 1 1 calc R . .
C16 C -0.3464(5) 0.2738(5) 0.0747(3) 0.0471(12) Uani 1 1 d . . .
H16A H -0.3605 0.3459 0.0833 0.057 Uiso 1 1 calc R . .
N2 N -0.3657(3) 0.2895(3) 0.2753(2) 0.0260(6) Uani 1 1 d . . .
C17 C -0.5169(4) 0.2469(4) 0.2287(3) 0.0332(8) Uani 1 1 d . . .
H17A H -0.5289 0.1972 0.1762 0.050 Uiso 1 1 calc R . .
H17B H -0.5564 0.3104 0.2095 0.050 Uiso 1 1 calc R . .
H17C H -0.5644 0.2053 0.2699 0.050 Uiso 1 1 calc R . .
C18 C -0.3323(4) 0.3457(4) 0.3664(3) 0.0346(8) Uani 1 1 d . . .
H18A H -0.2319 0.3782 0.3885 0.052 Uiso 1 1 calc R . .
H18B H -0.3622 0.2905 0.4070 0.052 Uiso 1 1 calc R . .
H18C H -0.3808 0.4052 0.3636 0.052 Uiso 1 1 calc R . .
N3 N 0.1106(3) 0.1900(3) 0.3402(2) 0.0235(6) Uani 1 1 d . . .
C20 C 0.1594(4) 0.0992(3) 0.3423(2) 0.0225(6) Uani 1 1 d . . .
C21 C 0.2228(4) 0.0618(3) 0.4344(3) 0.0239(6) Uani 1 1 d . . .
C22 C 0.1587(5) -0.0400(4) 0.4656(3) 0.0359(9) Uani 1 1 d . . .
H22A H 0.0754 -0.0875 0.4284 0.043 Uiso 1 1 calc R . .
C23 C 0.2187(5) -0.0706(4) 0.5520(3) 0.0414(10) Uani 1 1 d . . .
H23A H 0.1761 -0.1380 0.5738 0.050 Uiso 1 1 calc R . .
C24 C 0.3425(5) 0.0006(4) 0.6048(3) 0.0341(8) Uani 1 1 d . . .
F2 F 0.4035(3) -0.0301(3) 0.6890(2) 0.0494(7) Uani 1 1 d . . .
C25 C 0.4084(5) 0.1010(4) 0.5764(3) 0.0382(9) Uani 1 1 d . . .
H25A H 0.4930 0.1469 0.6134 0.046 Uiso 1 1 calc R . .
C26 C 0.3456(4) 0.1330(3) 0.4903(3) 0.0333(8) Uani 1 1 d . . .
H26A H 0.3864 0.2025 0.4705 0.040 Uiso 1 1 calc R . .
N4 N 0.1567(4) 0.0406(3) 0.2675(2) 0.0272(6) Uani 1 1 d . . .
C27 C 0.2246(5) -0.0542(4) 0.2690(3) 0.0379(9) Uani 1 1 d . . .
H27A H 0.2646 -0.0686 0.3313 0.057 Uiso 1 1 calc R . .
H27B H 0.2984 -0.0341 0.2389 0.057 Uiso 1 1 calc R . .
H27C H 0.1553 -0.1218 0.2380 0.057 Uiso 1 1 calc R . .
C28 C 0.0922(5) 0.0718(4) 0.1764(3) 0.0349(8) Uani 1 1 d . . .
H28A H 0.0504 0.1339 0.1816 0.052 Uiso 1 1 calc R . .
H28B H 0.0203 0.0070 0.1429 0.052 Uiso 1 1 calc R . .
H28C H 0.1636 0.0949 0.1446 0.052 Uiso 1 1 calc R . .
C30 C 0.1395(7) 0.3351(6) -0.0280(4) 0.0562(14) Uani 1 1 d . . .
H30A H 0.1220 0.3666 -0.0874 0.067 Uiso 1 1 calc R . .
H30B H 0.1465 0.3942 0.0176 0.067 Uiso 1 1 calc R . .
Cl2 Cl 0.2966(3) 0.2944(4) -0.00459(16) 0.1469(16) Uani 1 1 d . . .
Cl3 Cl -0.0036(3) 0.21554(18) -0.02762(13) 0.0903(7) Uani 1 1 d . . .
C31 C 0.7076(6) -0.2807(5) 0.2786(4) 0.0504(12) Uani 1 1 d . . .
H31A H 0.7130 -0.2808 0.3433 0.061 Uiso 1 1 calc R . .
H31B H 0.6115 -0.2808 0.2451 0.061 Uiso 1 1 calc R . .
Cl4 Cl 0.82622(17) -0.15530(13) 0.25883(12) 0.0618(4) Uani 1 1 d . . .
Cl5 Cl 0.74764(13) -0.40485(12) 0.24409(10) 0.0489(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Ta1 N1 102.25(14) . . ?
N3 Ta1 Cl1 99.38(10) . . ?
N1 Ta1 Cl1 98.91(10) . . ?
N3 Ta1 B10 93.92(14) . . ?
N1 Ta1 B10 109.18(14) . . ?
Cl1 Ta1 B10 145.51(11) . . ?
N3 Ta1 B11 91.16(14) . . ?
N1 Ta1 B11 149.97(14) . . ?
Cl1 Ta1 B11 105.31(11) . . ?
B10 Ta1 B11 42.38(15) . . ?
N3 Ta1 C7 124.50(13) . . ?
N1 Ta1 C7 133.05(13) . . ?
Cl1 Ta1 C7 79.16(9) . . ?
B10 Ta1 C7 67.14(13) . . ?
B11 Ta1 C7 39.40(14) . . ?
N3 Ta1 B9 131.26(14) . . ?
N1 Ta1 B9 81.21(13) . . ?
Cl1 Ta1 B9 128.48(10) . . ?
B10 Ta1 B9 42.06(14) . . ?
B11 Ta1 B9 69.91(14) . . ?
C7 Ta1 B9 65.67(13) . . ?
N3 Ta1 C8 156.78(13) . . ?
N1 Ta1 C8 96.62(13) . . ?
Cl1 Ta1 C8 90.85(9) . . ?
B10 Ta1 C8 66.88(13) . . ?
B11 Ta1 C8 65.95(12) . . ?
C7 Ta1 C8 37.19(12) . . ?
B9 Ta1 C8 38.96(13) . . ?
B2 B1 B6 60.5(3) . . ?
B2 B1 B3 59.8(2) . . ?
B6 B1 B3 107.7(3) . . ?
B2 B1 B4 107.3(3) . . ?
B6 B1 B4 107.2(3) . . ?
B3 B1 B4 59.3(3) . . ?
B2 B1 B5 108.0(3) . . ?
B6 B1 B5 59.7(3) . . ?
B3 B1 B5 107.1(3) . . ?
B4 B1 B5 59.5(3) . . ?
B2 B1 H1 121.6 . . ?
B6 B1 H1 121.8 . . ?
B3 B1 H1 122.3 . . ?
B4 B1 H1 122.5 . . ?
B5 B1 H1 122.1 . . ?
C7 B2 C8 54.9(2) . . ?
C7 B2 B3 102.9(3) . . ?
C8 B2 B3 58.7(2) . . ?
C7 B2 B1 103.8(3) . . ?
C8 B2 B1 104.3(3) . . ?
B3 B2 B1 60.5(2) . . ?
C7 B2 B6 58.4(2) . . ?
C8 B2 B6 102.8(3) . . ?
B3 B2 B6 107.7(3) . . ?
B1 B2 B6 59.8(3) . . ?
C7 B2 H2 126.0 . . ?
C8 B2 H2 125.7 . . ?
B3 B2 H2 122.2 . . ?
B1 B2 H2 122.8 . . ?
B6 B2 H2 122.6 . . ?
C8 B3 B2 59.6(2) . . ?
C8 B3 B4 103.2(3) . . ?
B2 B3 B4 108.6(3) . . ?
C8 B3 B1 104.5(3) . . ?
B2 B3 B1 59.8(2) . . ?
B4 B3 B1 61.0(2) . . ?
C8 B3 B9 57.0(2) . . ?
B2 B3 B9 108.1(3) . . ?
B4 B3 B9 59.9(2) . . ?
B1 B3 B9 108.6(3) . . ?
C8 B3 H3 125.8 . . ?
B2 B3 H3 120.8 . . ?
B4 B3 H3 122.4 . . ?
B1 B3 H3 121.9 . . ?
B9 B3 H3 121.8 . . ?
B3 B4 B9 60.6(2) . . ?
B3 B4 B5 107.9(3) . . ?
B9 B4 B5 107.6(3) . . ?
B3 B4 B10 108.9(3) . . ?
B9 B4 B10 60.0(2) . . ?
B5 B4 B10 60.1(2) . . ?
B3 B4 B1 59.7(2) . . ?
B9 B4 B1 108.1(3) . . ?
B5 B4 B1 60.2(3) . . ?
B10 B4 B1 108.8(3) . . ?
B3 B4 H4 121.4 . . ?
B9 B4 H4 121.8 . . ?
B5 B4 H4 121.9 . . ?
B10 B4 H4 121.1 . . ?
B1 B4 H4 121.5 . . ?
B11 B5 B6 60.2(3) . . ?
B11 B5 B4 107.3(3) . . ?
B6 B5 B4 107.4(3) . . ?
B11 B5 B10 60.0(2) . . ?
B6 B5 B10 108.7(3) . . ?
B4 B5 B10 60.2(2) . . ?
B11 B5 B1 107.4(3) . . ?
B6 B5 B1 59.2(3) . . ?
B4 B5 B1 60.2(2) . . ?
B10 B5 B1 108.9(3) . . ?
B11 B5 H5 122.2 . . ?
B6 B5 H5 121.9 . . ?
B4 B5 H5 122.1 . . ?
B10 B5 H5 120.9 . . ?
B1 B5 H5 121.7 . . ?
C7 B6 B1 104.3(3) . . ?
C7 B6 B5 103.1(3) . . ?
B1 B6 B5 61.1(3) . . ?
C7 B6 B2 59.3(2) . . ?
B1 B6 B2 59.7(2) . . ?
B5 B6 B2 108.4(3) . . ?
C7 B6 B11 57.1(2) . . ?
B1 B6 B11 108.7(3) . . ?
B5 B6 B11 59.9(3) . . ?
B2 B6 B11 107.8(3) . . ?
C7 B6 H6 125.9 . . ?
B1 B6 H6 121.9 . . ?
B5 B6 H6 122.4 . . ?
B2 B6 H6 121.2 . . ?
B11 B6 H6 121.8 . . ?
C8 C7 B11 112.2(3) . . ?
C8 C7 B6 112.1(3) . . ?
B11 C7 B6 63.5(3) . . ?
C8 C7 B2 62.6(2) . . ?
B11 C7 B2 115.6(3) . . ?
B6 C7 B2 62.3(3) . . ?
C8 C7 Ta1 72.17(18) . . ?
B11 C7 Ta1 69.75(19) . . ?
B6 C7 Ta1 130.8(3) . . ?
B2 C7 Ta1 133.0(2) . . ?
C8 C7 H7 110(3) . . ?
B11 C7 H7 129(3) . . ?
B6 C7 H7 123(3) . . ?
B2 C7 H7 109(3) . . ?
Ta1 C7 H7 98(3) . . ?
C7 C8 B9 112.0(3) . . ?
C7 C8 B3 111.4(3) . . ?
B9 C8 B3 63.9(2) . . ?
C7 C8 B2 62.5(2) . . ?
B9 C8 B2 115.5(3) . . ?
B3 C8 B2 61.7(2) . . ?
C7 C8 Ta1 70.64(18) . . ?
B9 C8 Ta1 70.46(18) . . ?
B3 C8 Ta1 131.2(2) . . ?
B2 C8 Ta1 131.4(2) . . ?
C7 C8 H8 117(3) . . ?
B9 C8 H8 123(3) . . ?
B3 C8 H8 118(3) . . ?
B2 C8 H8 111(3) . . ?
Ta1 C8 H8 100(3) . . ?
C8 B9 B4 104.5(3) . . ?
C8 B9 B10 104.9(3) . . ?
B4 B9 B10 60.5(2) . . ?
C8 B9 B3 59.1(2) . . ?
B4 B9 B3 59.5(2) . . ?
B10 B9 B3 108.5(3) . . ?
C8 B9 Ta1 70.58(18) . . ?
B4 B9 Ta1 124.8(2) . . ?
B10 B9 Ta1 67.82(18) . . ?
B3 B9 Ta1 126.9(2) . . ?
C8 B9 H9 125.0 . . ?
B4 B9 H9 120.3 . . ?
B10 B9 H9 123.7 . . ?
B3 B9 H9 118.2 . . ?
Ta1 B9 H9 103.3 . . ?
B11 B10 B9 106.0(3) . . ?
B11 B10 B5 59.4(3) . . ?
B9 B10 B5 106.9(3) . . ?
B11 B10 B4 106.4(3) . . ?
B9 B10 B4 59.5(2) . . ?
B5 B10 B4 59.7(2) . . ?
B11 B10 Ta1 68.83(19) . . ?
B9 B10 Ta1 70.11(19) . . ?
B5 B10 Ta1 125.2(3) . . ?
B4 B10 Ta1 126.0(2) . . ?
B11 B10 H10 124.3 . . ?
B9 B10 H10 123.4 . . ?
B5 B10 H10 119.5 . . ?
B4 B10 H10 119.4 . . ?
Ta1 B10 H10 103.4 . . ?
C7 B11 B5 104.9(3) . . ?
C7 B11 B6 59.4(2) . . ?
B5 B11 B6 59.9(3) . . ?
C7 B11 B10 104.9(3) . . ?
B5 B11 B10 60.6(3) . . ?
B6 B11 B10 108.9(3) . . ?
C7 B11 Ta1 70.85(19) . . ?
B5 B11 Ta1 126.2(3) . . ?
B6 B11 Ta1 128.0(3) . . ?
B10 B11 Ta1 68.79(19) . . ?
C7 B11 H11 125.1 . . ?
B5 B11 H11 119.8 . . ?
B6 B11 H11 117.7 . . ?
B10 B11 H11 123.6 . . ?
Ta1 B11 H11 102.1 . . ?
C10 N1 Ta1 168.1(3) . . ?
N1 C10 N2 122.3(3) . . ?
N1 C10 C11 118.5(3) . . ?
N2 C10 C11 119.3(3) . . ?
C12 C11 C16 120.5(4) . . ?
C12 C11 C10 119.0(4) . . ?
C16 C11 C10 120.5(4) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 117.8(6) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
F1 C14 C15 119.1(7) . . ?
F1 C14 C13 117.7(7) . . ?
C15 C14 C13 123.2(5) . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C11 C16 C15 119.1(6) . . ?
C11 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C10 N2 C18 119.9(3) . . ?
C10 N2 C17 124.0(3) . . ?
C18 N2 C17 115.4(3) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 N3 Ta1 172.7(3) . . ?
N3 C20 N4 123.3(3) . . ?
N3 C20 C21 117.4(3) . . ?
N4 C20 C21 119.4(3) . . ?
C26 C21 C22 119.8(4) . . ?
C26 C21 C20 118.5(3) . . ?
C22 C21 C20 121.6(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
F2 C24 C25 118.1(4) . . ?
F2 C24 C23 118.9(4) . . ?
C25 C24 C23 123.0(4) . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 H25A 120.9 . . ?
C26 C25 H25A 120.9 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C20 N4 C28 121.3(3) . . ?
C20 N4 C27 123.6(3) . . ?
C28 N4 C27 115.0(3) . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2 C30 Cl3 110.3(4) . . ?
Cl2 C30 H30A 109.6 . . ?
Cl3 C30 H30A 109.6 . . ?
Cl2 C30 H30B 109.6 . . ?
Cl3 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
Cl5 C31 Cl4 111.4(3) . . ?
Cl5 C31 H31A 109.4 . . ?
Cl4 C31 H31A 109.4 . . ?
Cl5 C31 H31B 109.4 . . ?
Cl4 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
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 N3 1.859(3) . ?
Ta1 N1 1.870(3) . ?
Ta1 Cl1 2.3975(10) . ?
Ta1 B10 2.461(4) . ?
Ta1 B11 2.462(4) . ?
Ta1 C7 2.479(4) . ?
Ta1 B9 2.499(4) . ?
Ta1 C8 2.501(3) . ?
B1 B2 1.758(6) . ?
B1 B6 1.762(6) . ?
B1 B3 1.771(6) . ?
B1 B4 1.794(6) . ?
B1 B5 1.794(6) . ?
B1 H1 1.1000 . ?
B2 C7 1.723(6) . ?
B2 C8 1.723(6) . ?
B2 B3 1.758(6) . ?
B2 B6 1.774(7) . ?
B2 H2 1.1000 . ?
B3 C8 1.706(5) . ?
B3 B4 1.765(6) . ?
B3 B9 1.785(6) . ?
B3 H3 1.1000 . ?
B4 B9 1.772(6) . ?
B4 B5 1.781(7) . ?
B4 B10 1.791(6) . ?
B4 H4 1.1000 . ?
B5 B11 1.769(6) . ?
B5 B6 1.770(7) . ?
B5 B10 1.790(6) . ?
B5 H5 1.1000 . ?
B6 C7 1.708(6) . ?
B6 B11 1.774(6) . ?
B6 H6 1.1000 . ?
C7 C8 1.588(5) . ?
C7 B11 1.665(6) . ?
C7 H7 0.99(5) . ?
C8 B9 1.667(6) . ?
C8 H8 0.96(5) . ?
B9 B10 1.781(6) . ?
B9 H9 1.1000 . ?
B10 B11 1.779(6) . ?
B10 H10 1.1000 . ?
B11 H11 1.1000 . ?
N1 C10 1.297(5) . ?
C10 N2 1.337(5) . ?
C10 C11 1.493(5) . ?
C11 C12 1.386(6) . ?
C11 C16 1.393(6) . ?
C12 C13 1.396(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(11) . ?
C13 H13A 0.9300 . ?
C14 F1 1.352(6) . ?
C14 C15 1.371(11) . ?
C15 C16 1.394(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
N2 C18 1.457(5) . ?
N2 C17 1.463(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N3 C20 1.304(4) . ?
C20 N4 1.328(5) . ?
C20 C21 1.498(5) . ?
C21 C26 1.384(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.386(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(6) . ?
C23 H23A 0.9300 . ?
C24 F2 1.360(5) . ?
C24 C25 1.366(6) . ?
C25 C26 1.395(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
N4 C28 1.459(5) . ?
N4 C27 1.470(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 Cl2 1.726(6) . ?
C30 Cl3 1.779(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 Cl5 1.758(6) . ?
C31 Cl4 1.770(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 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
B6 B1 B2 C7 -40.0(3) . . . . ?
B3 B1 B2 C7 97.2(3) . . . . ?
B4 B1 B2 C7 60.3(4) . . . . ?
B5 B1 B2 C7 -2.5(4) . . . . ?
B6 B1 B2 C8 -96.7(3) . . . . ?
B3 B1 B2 C8 40.5(3) . . . . ?
B4 B1 B2 C8 3.6(4) . . . . ?
B5 B1 B2 C8 -59.2(4) . . . . ?
B6 B1 B2 B3 -137.2(3) . . . . ?
B4 B1 B2 B3 -36.9(3) . . . . ?
B5 B1 B2 B3 -99.7(3) . . . . ?
B3 B1 B2 B6 137.2(3) . . . . ?
B4 B1 B2 B6 100.3(3) . . . . ?
B5 B1 B2 B6 37.5(3) . . . . ?
C7 B2 B3 C8 33.9(2) . . . . ?
B1 B2 B3 C8 132.6(3) . . . . ?
B6 B2 B3 C8 94.5(3) . . . . ?
C7 B2 B3 B4 -60.8(4) . . . . ?
C8 B2 B3 B4 -94.7(3) . . . . ?
B1 B2 B3 B4 37.9(3) . . . . ?
B6 B2 B3 B4 -0.1(4) . . . . ?
C7 B2 B3 B1 -98.7(3) . . . . ?
C8 B2 B3 B1 -132.6(3) . . . . ?
B6 B2 B3 B1 -38.1(3) . . . . ?
C7 B2 B3 B9 2.7(4) . . . . ?
C8 B2 B3 B9 -31.2(3) . . . . ?
B1 B2 B3 B9 101.4(3) . . . . ?
B6 B2 B3 B9 63.4(4) . . . . ?
B2 B1 B3 C8 -41.0(3) . . . . ?
B6 B1 B3 C8 -2.6(4) . . . . ?
B4 B1 B3 C8 97.2(3) . . . . ?
B5 B1 B3 C8 60.2(4) . . . . ?
B6 B1 B3 B2 38.4(3) . . . . ?
B4 B1 B3 B2 138.2(3) . . . . ?
B5 B1 B3 B2 101.2(3) . . . . ?
B2 B1 B3 B4 -138.2(3) . . . . ?
B6 B1 B3 B4 -99.8(3) . . . . ?
B5 B1 B3 B4 -37.0(3) . . . . ?
B2 B1 B3 B9 -100.6(3) . . . . ?
B6 B1 B3 B9 -62.2(4) . . . . ?
B4 B1 B3 B9 37.6(3) . . . . ?
B5 B1 B3 B9 0.6(4) . . . . ?
C8 B3 B4 B9 38.6(3) . . . . ?
B2 B3 B4 B9 100.6(3) . . . . ?
B1 B3 B4 B9 138.0(3) . . . . ?
C8 B3 B4 B5 -62.0(3) . . . . ?
B2 B3 B4 B5 0.1(4) . . . . ?
B1 B3 B4 B5 37.5(3) . . . . ?
B9 B3 B4 B5 -100.5(3) . . . . ?
C8 B3 B4 B10 1.8(4) . . . . ?
B2 B3 B4 B10 63.8(4) . . . . ?
B1 B3 B4 B10 101.2(3) . . . . ?
B9 B3 B4 B10 -36.8(3) . . . . ?
C8 B3 B4 B1 -99.5(3) . . . . ?
B2 B3 B4 B1 -37.4(3) . . . . ?
B9 B3 B4 B1 -138.0(3) . . . . ?
B2 B1 B4 B3 37.1(3) . . . . ?
B6 B1 B4 B3 100.8(3) . . . . ?
B5 B1 B4 B3 138.1(3) . . . . ?
B2 B1 B4 B9 -0.7(4) . . . . ?
B6 B1 B4 B9 62.9(4) . . . . ?
B3 B1 B4 B9 -37.8(3) . . . . ?
B5 B1 B4 B9 100.3(3) . . . . ?
B2 B1 B4 B5 -101.1(3) . . . . ?
B6 B1 B4 B5 -37.4(3) . . . . ?
B3 B1 B4 B5 -138.1(3) . . . . ?
B2 B1 B4 B10 -64.3(4) . . . . ?
B6 B1 B4 B10 -0.6(4) . . . . ?
B3 B1 B4 B10 -101.4(3) . . . . ?
B5 B1 B4 B10 36.8(3) . . . . ?
B3 B4 B5 B11 63.4(4) . . . . ?
B9 B4 B5 B11 -0.6(4) . . . . ?
B10 B4 B5 B11 -38.6(3) . . . . ?
B1 B4 B5 B11 100.6(3) . . . . ?
B3 B4 B5 B6 0.0(4) . . . . ?
B9 B4 B5 B6 -64.0(4) . . . . ?
B10 B4 B5 B6 -102.0(3) . . . . ?
B1 B4 B5 B6 37.2(3) . . . . ?
B3 B4 B5 B10 102.0(3) . . . . ?
B9 B4 B5 B10 38.0(3) . . . . ?
B1 B4 B5 B10 139.2(3) . . . . ?
B3 B4 B5 B1 -37.2(3) . . . . ?
B9 B4 B5 B1 -101.2(3) . . . . ?
B10 B4 B5 B1 -139.2(3) . . . . ?
B2 B1 B5 B11 -0.4(4) . . . . ?
B6 B1 B5 B11 37.5(3) . . . . ?
B3 B1 B5 B11 -63.4(4) . . . . ?
B4 B1 B5 B11 -100.3(3) . . . . ?
B2 B1 B5 B6 -37.9(3) . . . . ?
B3 B1 B5 B6 -100.9(3) . . . . ?
B4 B1 B5 B6 -137.8(3) . . . . ?
B2 B1 B5 B4 99.9(3) . . . . ?
B6 B1 B5 B4 137.8(3) . . . . ?
B3 B1 B5 B4 36.9(3) . . . . ?
B2 B1 B5 B10 63.1(4) . . . . ?
B6 B1 B5 B10 101.0(3) . . . . ?
B3 B1 B5 B10 0.1(4) . . . . ?
B4 B1 B5 B10 -36.8(3) . . . . ?
B2 B1 B6 C7 40.6(3) . . . . ?
B3 B1 B6 C7 2.5(4) . . . . ?
B4 B1 B6 C7 -60.0(4) . . . . ?
B5 B1 B6 C7 -97.3(3) . . . . ?
B2 B1 B6 B5 137.9(3) . . . . ?
B3 B1 B6 B5 99.8(3) . . . . ?
B4 B1 B6 B5 37.3(3) . . . . ?
B3 B1 B6 B2 -38.0(3) . . . . ?
B4 B1 B6 B2 -100.5(3) . . . . ?
B5 B1 B6 B2 -137.9(3) . . . . ?
B2 B1 B6 B11 100.2(3) . . . . ?
B3 B1 B6 B11 62.2(4) . . . . ?
B4 B1 B6 B11 -0.3(4) . . . . ?
B5 B1 B6 B11 -37.7(3) . . . . ?
B11 B5 B6 C7 -38.8(3) . . . . ?
B4 B5 B6 C7 61.6(4) . . . . ?
B10 B5 B6 C7 -2.1(4) . . . . ?
B1 B5 B6 C7 99.2(3) . . . . ?
B11 B5 B6 B1 -138.0(3) . . . . ?
B4 B5 B6 B1 -37.7(3) . . . . ?
B10 B5 B6 B1 -101.3(3) . . . . ?
B11 B5 B6 B2 -100.4(3) . . . . ?
B4 B5 B6 B2 -0.1(4) . . . . ?
B10 B5 B6 B2 -63.7(4) . . . . ?
B1 B5 B6 B2 37.6(3) . . . . ?
B4 B5 B6 B11 100.3(3) . . . . ?
B10 B5 B6 B11 36.7(3) . . . . ?
B1 B5 B6 B11 138.0(3) . . . . ?
C8 B2 B6 C7 -33.6(3) . . . . ?
B3 B2 B6 C7 -94.5(3) . . . . ?
B1 B2 B6 C7 -132.9(3) . . . . ?
C7 B2 B6 B1 132.9(3) . . . . ?
C8 B2 B6 B1 99.2(3) . . . . ?
B3 B2 B6 B1 38.4(3) . . . . ?
C7 B2 B6 B5 94.6(3) . . . . ?
C8 B2 B6 B5 61.0(4) . . . . ?
B3 B2 B6 B5 0.1(4) . . . . ?
B1 B2 B6 B5 -38.2(3) . . . . ?
C7 B2 B6 B11 31.3(3) . . . . ?
C8 B2 B6 B11 -2.4(4) . . . . ?
B3 B2 B6 B11 -63.2(4) . . . . ?
B1 B2 B6 B11 -101.6(3) . . . . ?
B1 B6 C7 C8 -1.5(4) . . . . ?
B5 B6 C7 C8 -64.5(4) . . . . ?
B2 B6 C7 C8 39.2(3) . . . . ?
B11 B6 C7 C8 -104.7(3) . . . . ?
B1 B6 C7 B11 103.2(3) . . . . ?
B5 B6 C7 B11 40.2(3) . . . . ?
B2 B6 C7 B11 143.9(3) . . . . ?
B1 B6 C7 B2 -40.7(3) . . . . ?
B5 B6 C7 B2 -103.8(3) . . . . ?
B11 B6 C7 B2 -143.9(3) . . . . ?
B1 B6 C7 Ta1 83.5(4) . . . . ?
B5 B6 C7 Ta1 20.5(4) . . . . ?
B2 B6 C7 Ta1 124.3(3) . . . . ?
B11 B6 C7 Ta1 -19.7(3) . . . . ?
B3 B2 C7 C8 -35.6(3) . . . . ?
B1 B2 C7 C8 -97.9(3) . . . . ?
B6 B2 C7 C8 -138.7(3) . . . . ?
C8 B2 C7 B11 102.9(3) . . . . ?
B3 B2 C7 B11 67.3(4) . . . . ?
B1 B2 C7 B11 5.0(4) . . . . ?
B6 B2 C7 B11 -35.7(3) . . . . ?
C8 B2 C7 B6 138.7(3) . . . . ?
B3 B2 C7 B6 103.0(3) . . . . ?
B1 B2 C7 B6 40.7(3) . . . . ?
C8 B2 C7 Ta1 17.4(3) . . . . ?
B3 B2 C7 Ta1 -18.2(4) . . . . ?
B1 B2 C7 Ta1 -80.5(4) . . . . ?
B6 B2 C7 Ta1 -121.2(4) . . . . ?
N3 Ta1 C7 C8 159.89(19) . . . . ?
N1 Ta1 C7 C8 -14.0(3) . . . . ?
Cl1 Ta1 C7 C8 -106.11(18) . . . . ?
B10 Ta1 C7 C8 81.4(2) . . . . ?
B11 Ta1 C7 C8 122.8(3) . . . . ?
B9 Ta1 C7 C8 35.32(19) . . . . ?
N3 Ta1 C7 B11 37.1(2) . . . . ?
N1 Ta1 C7 B11 -136.8(2) . . . . ?
Cl1 Ta1 C7 B11 131.06(19) . . . . ?
B10 Ta1 C7 B11 -41.4(2) . . . . ?
B9 Ta1 C7 B11 -87.5(2) . . . . ?
C8 Ta1 C7 B11 -122.8(3) . . . . ?
N3 Ta1 C7 B6 55.8(4) . . . . ?
N1 Ta1 C7 B6 -118.1(3) . . . . ?
Cl1 Ta1 C7 B6 149.8(3) . . . . ?
B10 Ta1 C7 B6 -22.7(3) . . . . ?
B11 Ta1 C7 B6 18.7(3) . . . . ?
B9 Ta1 C7 B6 -68.8(3) . . . . ?
C8 Ta1 C7 B6 -104.1(4) . . . . ?
N3 Ta1 C7 B2 143.7(3) . . . . ?
N1 Ta1 C7 B2 -30.2(4) . . . . ?
Cl1 Ta1 C7 B2 -122.3(3) . . . . ?
B10 Ta1 C7 B2 65.2(3) . . . . ?
B11 Ta1 C7 B2 106.6(4) . . . . ?
B9 Ta1 C7 B2 19.1(3) . . . . ?
C8 Ta1 C7 B2 -16.2(3) . . . . ?
B11 C7 C8 B9 0.0(4) . . . . ?
B6 C7 C8 B9 69.2(4) . . . . ?
B2 C7 C8 B9 108.3(3) . . . . ?
Ta1 C7 C8 B9 -58.4(2) . . . . ?
B11 C7 C8 B3 -69.4(4) . . . . ?
B6 C7 C8 B3 -0.2(4) . . . . ?
B2 C7 C8 B3 38.9(3) . . . . ?
Ta1 C7 C8 B3 -127.8(3) . . . . ?
B11 C7 C8 B2 -108.3(3) . . . . ?
B6 C7 C8 B2 -39.1(3) . . . . ?
Ta1 C7 C8 B2 -166.7(2) . . . . ?
B11 C7 C8 Ta1 58.4(2) . . . . ?
B6 C7 C8 Ta1 127.6(3) . . . . ?
B2 C7 C8 Ta1 166.7(2) . . . . ?
B2 B3 C8 C7 -39.3(3) . . . . ?
B4 B3 C8 C7 64.8(4) . . . . ?
B1 B3 C8 C7 1.8(4) . . . . ?
B9 B3 C8 C7 104.8(3) . . . . ?
B2 B3 C8 B9 -144.1(3) . . . . ?
B4 B3 C8 B9 -40.0(3) . . . . ?
B1 B3 C8 B9 -103.0(3) . . . . ?
B4 B3 C8 B2 104.1(3) . . . . ?
B1 B3 C8 B2 41.1(3) . . . . ?
B9 B3 C8 B2 144.1(3) . . . . ?
B2 B3 C8 Ta1 -121.8(3) . . . . ?
B4 B3 C8 Ta1 -17.7(4) . . . . ?
B1 B3 C8 Ta1 -80.7(4) . . . . ?
B9 B3 C8 Ta1 22.3(3) . . . . ?
B3 B2 C8 C7 138.4(3) . . . . ?
B1 B2 C8 C7 97.0(3) . . . . ?
B6 B2 C8 C7 35.3(3) . . . . ?
C7 B2 C8 B9 -102.7(3) . . . . ?
B3 B2 C8 B9 35.7(3) . . . . ?
B1 B2 C8 B9 -5.7(4) . . . . ?
B6 B2 C8 B9 -67.4(4) . . . . ?
C7 B2 C8 B3 -138.4(3) . . . . ?
B1 B2 C8 B3 -41.4(3) . . . . ?
B6 B2 C8 B3 -103.1(3) . . . . ?
C7 B2 C8 Ta1 -16.8(3) . . . . ?
B3 B2 C8 Ta1 121.5(3) . . . . ?
B1 B2 C8 Ta1 80.1(4) . . . . ?
B6 B2 C8 Ta1 18.4(4) . . . . ?
N3 Ta1 C8 C7 -45.9(4) . . . . ?
N1 Ta1 C8 C7 169.8(2) . . . . ?
Cl1 Ta1 C8 C7 70.68(18) . . . . ?
B10 Ta1 C8 C7 -82.2(2) . . . . ?
B11 Ta1 C8 C7 -35.7(2) . . . . ?
B9 Ta1 C8 C7 -123.1(3) . . . . ?
N3 Ta1 C8 B9 77.1(4) . . . . ?
N1 Ta1 C8 B9 -67.2(2) . . . . ?
Cl1 Ta1 C8 B9 -166.24(18) . . . . ?
B10 Ta1 C8 B9 40.9(2) . . . . ?
B11 Ta1 C8 B9 87.3(2) . . . . ?
C7 Ta1 C8 B9 123.1(3) . . . . ?
N3 Ta1 C8 B3 56.0(5) . . . . ?
N1 Ta1 C8 B3 -88.3(3) . . . . ?
Cl1 Ta1 C8 B3 172.6(3) . . . . ?
B10 Ta1 C8 B3 19.7(3) . . . . ?
B11 Ta1 C8 B3 66.2(3) . . . . ?
C7 Ta1 C8 B3 101.9(4) . . . . ?
B9 Ta1 C8 B3 -21.2(3) . . . . ?
N3 Ta1 C8 B2 -30.1(5) . . . . ?
N1 Ta1 C8 B2 -174.4(3) . . . . ?
Cl1 Ta1 C8 B2 86.5(3) . . . . ?
B10 Ta1 C8 B2 -66.4(3) . . . . ?
B11 Ta1 C8 B2 -19.9(3) . . . . ?
C7 Ta1 C8 B2 15.8(3) . . . . ?
B9 Ta1 C8 B2 -107.3(4) . . . . ?
C7 C8 B9 B4 -63.8(3) . . . . ?
B3 C8 B9 B4 40.1(3) . . . . ?
B2 C8 B9 B4 5.2(4) . . . . ?
Ta1 C8 B9 B4 -122.3(2) . . . . ?
C7 C8 B9 B10 -1.0(4) . . . . ?
B3 C8 B9 B10 102.9(3) . . . . ?
B2 C8 B9 B10 68.0(4) . . . . ?
Ta1 C8 B9 B10 -59.5(2) . . . . ?
C7 C8 B9 B3 -103.9(3) . . . . ?
B2 C8 B9 B3 -34.9(3) . . . . ?
Ta1 C8 B9 B3 -162.4(2) . . . . ?
C7 C8 B9 Ta1 58.5(2) . . . . ?
B3 C8 B9 Ta1 162.4(2) . . . . ?
B2 C8 B9 Ta1 127.5(3) . . . . ?
B3 B4 B9 C8 -39.9(3) . . . . ?
B5 B4 B9 C8 61.1(3) . . . . ?
B10 B4 B9 C8 99.2(3) . . . . ?
B1 B4 B9 C8 -2.5(4) . . . . ?
B3 B4 B9 B10 -139.1(3) . . . . ?
B5 B4 B9 B10 -38.1(3) . . . . ?
B1 B4 B9 B10 -101.7(3) . . . . ?
B5 B4 B9 B3 101.0(3) . . . . ?
B10 B4 B9 B3 139.1(3) . . . . ?
B1 B4 B9 B3 37.4(3) . . . . ?
B3 B4 B9 Ta1 -116.1(3) . . . . ?
B5 B4 B9 Ta1 -15.1(4) . . . . ?
B10 B4 B9 Ta1 23.0(3) . . . . ?
B1 B4 B9 Ta1 -78.7(4) . . . . ?
B2 B3 B9 C8 32.2(3) . . . . ?
B4 B3 B9 C8 133.6(3) . . . . ?
B1 B3 B9 C8 95.5(3) . . . . ?
C8 B3 B9 B4 -133.6(3) . . . . ?
B2 B3 B9 B4 -101.5(3) . . . . ?
B1 B3 B9 B4 -38.1(3) . . . . ?
C8 B3 B9 B10 -96.7(3) . . . . ?
B2 B3 B9 B10 -64.5(4) . . . . ?
B4 B3 B9 B10 37.0(3) . . . . ?
B1 B3 B9 B10 -1.1(4) . . . . ?
C8 B3 B9 Ta1 -20.9(3) . . . . ?
B2 B3 B9 Ta1 11.2(4) . . . . ?
B4 B3 B9 Ta1 112.7(3) . . . . ?
B1 B3 B9 Ta1 74.6(4) . . . . ?
N3 Ta1 B9 C8 -149.25(19) . . . . ?
N1 Ta1 B9 C8 112.1(2) . . . . ?
Cl1 Ta1 B9 C8 17.7(2) . . . . ?
B10 Ta1 B9 C8 -116.0(3) . . . . ?
B11 Ta1 B9 C8 -76.2(2) . . . . ?
C7 Ta1 B9 C8 -33.77(18) . . . . ?
N3 Ta1 B9 B4 -54.8(4) . . . . ?
N1 Ta1 B9 B4 -153.4(3) . . . . ?
Cl1 Ta1 B9 B4 112.1(3) . . . . ?
B10 Ta1 B9 B4 -21.6(3) . . . . ?
B11 Ta1 B9 B4 18.2(3) . . . . ?
C7 Ta1 B9 B4 60.7(3) . . . . ?
C8 Ta1 B9 B4 94.4(3) . . . . ?
N3 Ta1 B9 B10 -33.3(3) . . . . ?
N1 Ta1 B9 B10 -131.9(2) . . . . ?
Cl1 Ta1 B9 B10 133.68(17) . . . . ?
B11 Ta1 B9 B10 39.8(2) . . . . ?
C7 Ta1 B9 B10 82.2(2) . . . . ?
C8 Ta1 B9 B10 116.0(3) . . . . ?
N3 Ta1 B9 B3 -130.3(3) . . . . ?
N1 Ta1 B9 B3 131.1(3) . . . . ?
Cl1 Ta1 B9 B3 36.7(3) . . . . ?
B10 Ta1 B9 B3 -97.0(4) . . . . ?
B11 Ta1 B9 B3 -57.3(3) . . . . ?
C7 Ta1 B9 B3 -14.8(3) . . . . ?
C8 Ta1 B9 B3 19.0(3) . . . . ?
C8 B9 B10 B11 1.5(4) . . . . ?
B4 B9 B10 B11 99.9(3) . . . . ?
B3 B9 B10 B11 63.4(3) . . . . ?
Ta1 B9 B10 B11 -59.8(2) . . . . ?
C8 B9 B10 B5 -60.7(4) . . . . ?
B4 B9 B10 B5 37.7(3) . . . . ?
B3 B9 B10 B5 1.2(4) . . . . ?
Ta1 B9 B10 B5 -122.0(3) . . . . ?
C8 B9 B10 B4 -98.4(3) . . . . ?
B3 B9 B10 B4 -36.5(3) . . . . ?
Ta1 B9 B10 B4 -159.7(2) . . . . ?
C8 B9 B10 Ta1 61.3(2) . . . . ?
B4 B9 B10 Ta1 159.7(2) . . . . ?
B3 B9 B10 Ta1 123.2(3) . . . . ?
B6 B5 B10 B11 -36.7(3) . . . . ?
B4 B5 B10 B11 -136.5(3) . . . . ?
B1 B5 B10 B11 -99.7(3) . . . . ?
B11 B5 B10 B9 98.9(3) . . . . ?
B6 B5 B10 B9 62.1(4) . . . . ?
B4 B5 B10 B9 -37.6(3) . . . . ?
B1 B5 B10 B9 -0.8(4) . . . . ?
B11 B5 B10 B4 136.5(3) . . . . ?
B6 B5 B10 B4 99.8(3) . . . . ?
B1 B5 B10 B4 36.8(3) . . . . ?
B11 B5 B10 Ta1 21.7(3) . . . . ?
B6 B5 B10 Ta1 -15.1(4) . . . . ?
B4 B5 B10 Ta1 -114.8(3) . . . . ?
B1 B5 B10 Ta1 -78.0(4) . . . . ?
B3 B4 B10 B11 -62.1(4) . . . . ?
B9 B4 B10 B11 -99.2(3) . . . . ?
B5 B4 B10 B11 38.2(3) . . . . ?
B1 B4 B10 B11 1.3(4) . . . . ?
B3 B4 B10 B9 37.1(3) . . . . ?
B5 B4 B10 B9 137.3(3) . . . . ?
B1 B4 B10 B9 100.5(3) . . . . ?
B3 B4 B10 B5 -100.2(3) . . . . ?
B9 B4 B10 B5 -137.3(3) . . . . ?
B1 B4 B10 B5 -36.8(3) . . . . ?
B3 B4 B10 Ta1 13.3(4) . . . . ?
B9 B4 B10 Ta1 -23.7(3) . . . . ?
B5 B4 B10 Ta1 113.6(3) . . . . ?
B1 B4 B10 Ta1 76.8(4) . . . . ?
N3 Ta1 B10 B11 -87.4(2) . . . . ?
N1 Ta1 B10 B11 168.16(19) . . . . ?
Cl1 Ta1 B10 B11 25.4(3) . . . . ?
C7 Ta1 B10 B11 38.54(19) . . . . ?
B9 Ta1 B10 B11 117.0(3) . . . . ?
C8 Ta1 B10 B11 79.1(2) . . . . ?
N3 Ta1 B10 B9 155.6(2) . . . . ?
N1 Ta1 B10 B9 51.2(2) . . . . ?
Cl1 Ta1 B10 B9 -91.6(2) . . . . ?
B11 Ta1 B10 B9 -117.0(3) . . . . ?
C7 Ta1 B10 B9 -78.4(2) . . . . ?
C8 Ta1 B10 B9 -37.92(19) . . . . ?
N3 Ta1 B10 B5 -107.3(3) . . . . ?
N1 Ta1 B10 B5 148.2(3) . . . . ?
Cl1 Ta1 B10 B5 5.5(4) . . . . ?
B11 Ta1 B10 B5 -19.9(3) . . . . ?
C7 Ta1 B10 B5 18.6(3) . . . . ?
B9 Ta1 B10 B5 97.1(3) . . . . ?
C8 Ta1 B10 B5 59.1(3) . . . . ?
N3 Ta1 B10 B4 177.2(3) . . . . ?
N1 Ta1 B10 B4 72.8(3) . . . . ?
Cl1 Ta1 B10 B4 -69.9(4) . . . . ?
B11 Ta1 B10 B4 -95.3(4) . . . . ?
C7 Ta1 B10 B4 -56.8(3) . . . . ?
B9 Ta1 B10 B4 21.7(3) . . . . ?
C8 Ta1 B10 B4 -16.3(3) . . . . ?
C8 C7 B11 B5 63.9(4) . . . . ?
B6 C7 B11 B5 -40.6(3) . . . . ?
B2 C7 B11 B5 -5.3(4) . . . . ?
Ta1 C7 B11 B5 123.7(3) . . . . ?
C8 C7 B11 B6 104.5(3) . . . . ?
B2 C7 B11 B6 35.3(3) . . . . ?
Ta1 C7 B11 B6 164.2(2) . . . . ?
C8 C7 B11 B10 1.0(4) . . . . ?
B6 C7 B11 B10 -103.5(3) . . . . ?
B2 C7 B11 B10 -68.2(4) . . . . ?
Ta1 C7 B11 B10 60.8(2) . . . . ?
C8 C7 B11 Ta1 -59.8(2) . . . . ?
B6 C7 B11 Ta1 -164.2(2) . . . . ?
B2 C7 B11 Ta1 -128.9(3) . . . . ?
B6 B5 B11 C7 40.3(3) . . . . ?
B4 B5 B11 C7 -60.2(4) . . . . ?
B10 B5 B11 C7 -98.9(3) . . . . ?
B1 B5 B11 C7 3.2(4) . . . . ?
B4 B5 B11 B6 -100.5(3) . . . . ?
B10 B5 B11 B6 -139.2(3) . . . . ?
B1 B5 B11 B6 -37.1(3) . . . . ?
B6 B5 B11 B10 139.2(3) . . . . ?
B4 B5 B11 B10 38.7(3) . . . . ?
B1 B5 B11 B10 102.1(3) . . . . ?
B6 B5 B11 Ta1 117.3(3) . . . . ?
B4 B5 B11 Ta1 16.8(4) . . . . ?
B10 B5 B11 Ta1 -21.9(3) . . . . ?
B1 B5 B11 Ta1 80.2(4) . . . . ?
B1 B6 B11 C7 -95.3(3) . . . . ?
B5 B6 B11 C7 -133.5(3) . . . . ?
B2 B6 B11 C7 -32.1(3) . . . . ?
C7 B6 B11 B5 133.5(3) . . . . ?
B1 B6 B11 B5 38.2(3) . . . . ?
B2 B6 B11 B5 101.3(3) . . . . ?
C7 B6 B11 B10 96.5(3) . . . . ?
B1 B6 B11 B10 1.2(4) . . . . ?
B5 B6 B11 B10 -37.0(3) . . . . ?
B2 B6 B11 B10 64.4(4) . . . . ?
C7 B6 B11 Ta1 19.0(3) . . . . ?
B1 B6 B11 Ta1 -76.3(4) . . . . ?
B5 B6 B11 Ta1 -114.4(3) . . . . ?
B2 B6 B11 Ta1 -13.1(5) . . . . ?
B9 B10 B11 C7 -1.5(4) . . . . ?
B5 B10 B11 C7 99.0(3) . . . . ?
B4 B10 B11 C7 60.7(3) . . . . ?
Ta1 B10 B11 C7 -62.1(2) . . . . ?
B9 B10 B11 B5 -100.5(3) . . . . ?
B4 B10 B11 B5 -38.3(3) . . . . ?
Ta1 B10 B11 B5 -161.1(2) . . . . ?
B9 B10 B11 B6 -63.8(4) . . . . ?
B5 B10 B11 B6 36.7(3) . . . . ?
B4 B10 B11 B6 -1.6(4) . . . . ?
Ta1 B10 B11 B6 -124.4(3) . . . . ?
B9 B10 B11 Ta1 60.6(2) . . . . ?
B5 B10 B11 Ta1 161.1(2) . . . . ?
B4 B10 B11 Ta1 122.9(3) . . . . ?
N3 Ta1 B11 C7 -150.2(2) . . . . ?
N1 Ta1 B11 C7 92.5(3) . . . . ?
Cl1 Ta1 B11 C7 -50.16(19) . . . . ?
B10 Ta1 B11 C7 115.2(3) . . . . ?
B9 Ta1 B11 C7 75.8(2) . . . . ?
C8 Ta1 B11 C7 33.79(18) . . . . ?
N3 Ta1 B11 B5 115.0(3) . . . . ?
N1 Ta1 B11 B5 -2.3(5) . . . . ?
Cl1 Ta1 B11 B5 -145.0(3) . . . . ?
B10 Ta1 B11 B5 20.4(3) . . . . ?
C7 Ta1 B11 B5 -94.8(3) . . . . ?
B9 Ta1 B11 B5 -19.0(3) . . . . ?
C8 Ta1 B11 B5 -61.0(3) . . . . ?
N3 Ta1 B11 B6 -167.5(3) . . . . ?
N1 Ta1 B11 B6 75.2(5) . . . . ?
Cl1 Ta1 B11 B6 -67.4(3) . . . . ?
B10 Ta1 B11 B6 98.0(4) . . . . ?
C7 Ta1 B11 B6 -17.3(3) . . . . ?
B9 Ta1 B11 B6 58.5(3) . . . . ?
C8 Ta1 B11 B6 16.5(3) . . . . ?
N3 Ta1 B11 B10 94.5(2) . . . . ?
N1 Ta1 B11 B10 -22.8(4) . . . . ?
Cl1 Ta1 B11 B10 -165.40(16) . . . . ?
C7 Ta1 B11 B10 -115.2(3) . . . . ?
B9 Ta1 B11 B10 -39.47(19) . . . . ?
C8 Ta1 B11 B10 -81.4(2) . . . . ?
N3 Ta1 N1 C10 -98.8(13) . . . . ?
Cl1 Ta1 N1 C10 159.5(13) . . . . ?
B10 Ta1 N1 C10 -0.2(13) . . . . ?
B11 Ta1 N1 C10 15.8(15) . . . . ?
C7 Ta1 N1 C10 76.0(13) . . . . ?
B9 Ta1 N1 C10 31.7(13) . . . . ?
C8 Ta1 N1 C10 67.6(13) . . . . ?
Ta1 N1 C10 N2 -137.5(12) . . . . ?
Ta1 N1 C10 C11 42.7(15) . . . . ?
N1 C10 C11 C12 61.4(5) . . . . ?
N2 C10 C11 C12 -118.3(4) . . . . ?
N1 C10 C11 C16 -116.2(4) . . . . ?
N2 C10 C11 C16 64.1(5) . . . . ?
C16 C11 C12 C13 -1.6(7) . . . . ?
C10 C11 C12 C13 -179.2(4) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 F1 -179.6(5) . . . . ?
C12 C13 C14 C15 0.0(9) . . . . ?
F1 C14 C15 C16 178.7(5) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C12 C11 C16 C15 0.6(7) . . . . ?
C10 C11 C16 C15 178.2(4) . . . . ?
C14 C15 C16 C11 0.6(8) . . . . ?
N1 C10 N2 C18 3.2(5) . . . . ?
C11 C10 N2 C18 -177.0(4) . . . . ?
N1 C10 N2 C17 -167.3(4) . . . . ?
C11 C10 N2 C17 12.5(5) . . . . ?
N1 Ta1 N3 C20 -175(2) . . . . ?
Cl1 Ta1 N3 C20 -74(2) . . . . ?
B10 Ta1 N3 C20 74(2) . . . . ?
B11 Ta1 N3 C20 32(2) . . . . ?
C7 Ta1 N3 C20 9(2) . . . . ?
B9 Ta1 N3 C20 96(2) . . . . ?
C8 Ta1 N3 C20 41(2) . . . . ?
Ta1 N3 C20 N4 -118(2) . . . . ?
Ta1 N3 C20 C21 61(2) . . . . ?
N3 C20 C21 C26 -65.3(5) . . . . ?
N4 C20 C21 C26 113.9(4) . . . . ?
N3 C20 C21 C22 112.4(4) . . . . ?
N4 C20 C21 C22 -68.4(5) . . . . ?
C26 C21 C22 C23 -0.9(7) . . . . ?
C20 C21 C22 C23 -178.5(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 F2 -178.8(5) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
F2 C24 C25 C26 -179.6(4) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C22 C21 C26 C25 2.6(7) . . . . ?
C20 C21 C26 C25 -179.7(4) . . . . ?
C24 C25 C26 C21 -2.6(7) . . . . ?
N3 C20 N4 C28 -2.6(6) . . . . ?
C21 C20 N4 C28 178.2(4) . . . . ?
N3 C20 N4 C27 173.3(4) . . . . ?
C21 C20 N4 C27 -5.9(6) . . . . ?
