#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009966.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_7009966
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            'C32 H44 B9 F3 N6 Ta'
_chemical_formula_weight         847.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.976(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.104(3)
_cell_length_b                   18.420(4)
_cell_length_c                   15.495(4)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      13.70
_cell_volume                     3739.6(15)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998a)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998a)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998b)'
_computing_molecular_graphics    'SHELXTL-NT V5.1 (Bruker, 1998c)'
_computing_publication_material  'SHELXTL-NT V5.1 (Bruker, 1998c)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART-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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42691
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0184
_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)+(0.0222P)²+2.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                8380
_reflns_number_total             9287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004862n.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ta1 Ta 0.298647(5) 0.138071(4) 0.480003(5) 0.01631(3) Uani 1 1 d . . .
B1 B 0.41040(19) 0.01150(13) 0.25087(15) 0.0262(5) Uani 1 1 d . . .
H1 H 0.4370(19) -0.0180(13) 0.1953(16) 0.032(6) Uiso 1 1 d . . .
B2 B 0.49284(18) 0.07238(12) 0.30552(14) 0.0238(4) Uani 1 1 d . . .
H2 H 0.5719(18) 0.0849(12) 0.2941(14) 0.024(6) Uiso 1 1 d . . .
B3 B 0.38981(19) 0.10680(12) 0.24373(14) 0.0244(4) Uani 1 1 d . . .
H3 H 0.405(2) 0.1418(13) 0.1937(17) 0.031(7) Uiso 1 1 d . . .
B4 B 0.28366(19) 0.04815(13) 0.25571(15) 0.0263(5) Uani 1 1 d . . .
H4 H 0.2283(19) 0.0403(13) 0.2037(16) 0.032(6) Uiso 1 1 d . . .
B5 B 0.32134(19) -0.02305(12) 0.32706(15) 0.0260(5) Uani 1 1 d . . .
H5 H 0.288(2) -0.0769(14) 0.3236(17) 0.038(7) Uiso 1 1 d . . .
B6 B 0.45073(19) -0.00741(12) 0.35810(15) 0.0247(4) Uani 1 1 d . . .
H6 H 0.5054(18) -0.0450(12) 0.3776(15) 0.024(6) Uiso 1 1 d . . .
C7 C 0.44599(14) 0.07454(10) 0.40896(12) 0.0196(3) Uani 1 1 d . . .
H7 H 0.5003(19) 0.0851(13) 0.4493(16) 0.030(6) Uiso 1 1 d . . .
C8 C 0.41209(15) 0.13790(10) 0.34646(12) 0.0188(3) Uani 1 1 d . . .
H8 H 0.4446(17) 0.1834(13) 0.3504(14) 0.022(6) Uiso 1 1 d . . .
B9 B 0.28996(18) 0.13064(12) 0.31584(14) 0.0220(4) Uani 1 1 d . . .
H9 H 0.2488(18) 0.1768(13) 0.2938(15) 0.029(6) Uiso 1 1 d . . .
B10 B 0.24547(17) 0.05007(12) 0.36610(15) 0.0228(4) Uani 1 1 d . . .
H10 H 0.1663(19) 0.0395(13) 0.3801(16) 0.033(6) Uiso 1 1 d . . .
B11 B 0.35085(17) 0.01725(11) 0.42835(14) 0.0211(4) Uani 1 1 d . . .
H11 H 0.3518(16) -0.0115(11) 0.4904(14) 0.017(5) Uiso 1 1 d . . .
N1 N 0.21136(13) 0.09788(9) 0.56537(11) 0.0232(3) Uani 1 1 d . . .
C10 C 0.13420(15) 0.08497(10) 0.61316(12) 0.0219(4) Uani 1 1 d . . .
C11 C 0.06457(15) 0.14611(10) 0.63642(12) 0.0220(4) Uani 1 1 d . . .
C12 C 0.10768(17) 0.21343(11) 0.65508(13) 0.0260(4) Uani 1 1 d . . .
H12 H 0.1798 0.2187 0.6556 0.031 Uiso 1 1 calc R . .
C13 C 0.04649(19) 0.27309(12) 0.67296(15) 0.0329(5) Uani 1 1 d . . .
H13 H 0.0756 0.3190 0.6867 0.040 Uiso 1 1 calc R . .
C14 C -0.05805(19) 0.26337(12) 0.67011(15) 0.0349(5) Uani 1 1 d . . .
F14 F -0.11849(13) 0.32136(8) 0.68913(11) 0.0536(4) Uani 1 1 d . . .
C15 C -0.10365(17) 0.19817(13) 0.65034(15) 0.0342(5) Uani 1 1 d . . .
H15 H -0.1759 0.1938 0.6481 0.041 Uiso 1 1 calc R . .
C16 C -0.04161(17) 0.13880(12) 0.63367(14) 0.0285(4) Uani 1 1 d . . .
H16 H -0.0715 0.0931 0.6204 0.034 Uiso 1 1 calc R . .
N2 N 0.10976(15) 0.01640(9) 0.63906(12) 0.0304(4) Uani 1 1 d . . .
C17 C 0.05204(17) -0.00046(12) 0.71621(13) 0.0288(4) Uani 1 1 d . . .
H17A H 0.0277 0.0447 0.7422 0.043 Uiso 1 1 calc R . .
H17B H 0.0961 -0.0262 0.7578 0.043 Uiso 1 1 calc R . .
H17C H -0.0064 -0.0312 0.7005 0.043 Uiso 1 1 calc R . .
C18 C 0.1690(2) -0.04387(12) 0.60504(18) 0.0436(6) Uani 1 1 d . . .
H18A H 0.1829 -0.0352 0.5440 0.065 Uiso 1 1 calc R . .
H18B H 0.1303 -0.0891 0.6109 0.065 Uiso 1 1 calc R . .
H18C H 0.2337 -0.0479 0.6374 0.065 Uiso 1 1 calc R . .
N3 N 0.40729(12) 0.17530(8) 0.55023(10) 0.0210(3) Uani 1 1 d . . .
C20 C 0.48934(14) 0.20435(10) 0.58145(12) 0.0191(3) Uani 1 1 d . . .
C21 C 0.56789(14) 0.23488(10) 0.52180(12) 0.0198(4) Uani 1 1 d . . .
C22 C 0.55255(17) 0.30220(12) 0.48352(14) 0.0307(4) Uani 1 1 d . . .
H22 H 0.4926 0.3291 0.4958 0.037 Uiso 1 1 calc R . .
C23 C 0.62390(18) 0.33073(13) 0.42745(15) 0.0346(5) Uani 1 1 d . . .
H23 H 0.6141 0.3771 0.4018 0.042 Uiso 1 1 calc R . .
C24 C 0.70887(16) 0.29005(13) 0.41012(13) 0.0295(4) Uani 1 1 d . . .
F24 F 0.77808(10) 0.31672(9) 0.35394(9) 0.0437(4) Uani 1 1 d . . .
C25 C 0.72621(17) 0.22296(13) 0.44610(16) 0.0360(5) Uani 1 1 d . . .
H25 H 0.7856 0.1960 0.4326 0.043 Uiso 1 1 calc R . .
C26 C 0.65465(16) 0.19535(11) 0.50293(15) 0.0301(4) Uani 1 1 d . . .
H26 H 0.6654 0.1492 0.5289 0.036 Uiso 1 1 calc R . .
N4 N 0.50902(13) 0.20803(9) 0.66692(10) 0.0226(3) Uani 1 1 d . . .
C27 C 0.59921(16) 0.24264(12) 0.70477(13) 0.0287(4) Uani 1 1 d . . .
H27A H 0.6326 0.2723 0.6609 0.043 Uiso 1 1 calc R . .
H27B H 0.6467 0.2053 0.7259 0.043 Uiso 1 1 calc R . .
H27C H 0.5790 0.2736 0.7530 0.043 Uiso 1 1 calc R . .
C28 C 0.43583(16) 0.17770(12) 0.72698(13) 0.0272(4) Uani 1 1 d . . .
H28A H 0.3899 0.1443 0.6961 0.041 Uiso 1 1 calc R . .
H28B H 0.3960 0.2171 0.7524 0.041 Uiso 1 1 calc R . .
H28C H 0.4725 0.1513 0.7729 0.041 Uiso 1 1 calc R . .
N5 N 0.22790(13) 0.22434(9) 0.45209(11) 0.0229(3) Uani 1 1 d . . .
C30 C 0.17959(14) 0.28138(10) 0.42543(11) 0.0190(3) Uani 1 1 d . . .
C31 C 0.23537(14) 0.35229(9) 0.42516(12) 0.0195(3) Uani 1 1 d . . .
C32 C 0.28632(15) 0.37486(11) 0.50030(13) 0.0244(4) Uani 1 1 d . . .
H32 H 0.2812 0.3469 0.5515 0.029 Uiso 1 1 calc R . .
C33 C 0.34449(16) 0.43791(11) 0.50077(14) 0.0276(4) Uani 1 1 d . . .
H33 H 0.3788 0.4538 0.5519 0.033 Uiso 1 1 calc R . .
C34 C 0.35119(16) 0.47696(11) 0.42490(15) 0.0293(4) Uani 1 1 d . . .
F34 F 0.40748(11) 0.53883(7) 0.42519(10) 0.0429(3) Uani 1 1 d . . .
C35 C 0.30345(17) 0.45587(11) 0.34924(14) 0.0291(4) Uani 1 1 d . . .
H35 H 0.3106 0.4835 0.2979 0.035 Uiso 1 1 calc R . .
C36 C 0.24445(15) 0.39309(10) 0.34978(13) 0.0238(4) Uani 1 1 d . . .
H36 H 0.2101 0.3779 0.2984 0.029 Uiso 1 1 calc R . .
N6 N 0.08256(12) 0.27824(9) 0.39549(11) 0.0222(3) Uani 1 1 d . . .
C37 C 0.01633(16) 0.34168(11) 0.38694(15) 0.0278(4) Uani 1 1 d . . .
H37A H 0.0557 0.3857 0.3999 0.042 Uiso 1 1 calc R . .
H37B H -0.0401 0.3375 0.4273 0.042 Uiso 1 1 calc R . .
H37C H -0.0111 0.3444 0.3278 0.042 Uiso 1 1 calc R . .
C38 C 0.02931(16) 0.20860(11) 0.39574(14) 0.0278(4) Uani 1 1 d . . .
H38A H 0.0760 0.1701 0.3777 0.042 Uiso 1 1 calc R . .
H38B H -0.0293 0.2107 0.3556 0.042 Uiso 1 1 calc R . .
H38C H 0.0054 0.1983 0.4541 0.042 Uiso 1 1 calc R . .
C40 C -0.0694(2) 0.04106(13) 1.04543(16) 0.0396(6) Uani 1 1 d . . .
H40 H -0.1171 0.0690 1.0768 0.059 Uiso 1 1 calc R . .
C41 C -0.0987(2) 0.00881(14) 0.96793(16) 0.0391(5) Uani 1 1 d . . .
H41 H -0.1662 0.0151 0.9458 0.047 Uiso 1 1 calc R . .
C42 C -0.0294(2) -0.03255(13) 0.92305(15) 0.0391(6) Uani 1 1 d . . .
H42 H -0.0495 -0.0552 0.8704 0.059 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'
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'
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
N5 Ta1 N3 100.80(7) . . ?
N5 Ta1 N1 100.80(7) . . ?
N3 Ta1 N1 101.20(7) . . ?
N5 Ta1 B11 145.48(7) . . ?
N3 Ta1 B11 107.55(7) . . ?
N1 Ta1 B11 92.73(7) . . ?
N5 Ta1 B10 104.81(7) . . ?
N3 Ta1 B10 146.89(7) . . ?
N1 Ta1 B10 94.29(7) . . ?
B11 Ta1 B10 42.04(7) . . ?
N5 Ta1 C7 131.81(7) . . ?
N3 Ta1 C7 81.16(7) . . ?
N1 Ta1 C7 126.34(7) . . ?
B11 Ta1 C7 38.93(7) . . ?
B10 Ta1 C7 66.16(7) . . ?
N5 Ta1 B9 78.64(7) . . ?
N3 Ta1 B9 127.58(7) . . ?
N1 Ta1 B9 130.74(7) . . ?
B11 Ta1 B9 68.62(7) . . ?
B10 Ta1 B9 41.35(7) . . ?
C7 Ta1 B9 64.00(7) . . ?
N5 Ta1 C8 96.04(7) . . ?
N3 Ta1 C8 91.35(7) . . ?
N1 Ta1 C8 156.63(6) . . ?
B11 Ta1 C8 64.52(6) . . ?
B10 Ta1 C8 65.57(7) . . ?
C7 Ta1 C8 36.02(6) . . ?
B9 Ta1 C8 38.02(7) . . ?
B2 B1 B6 60.24(13) . . ?
B2 B1 B3 59.57(13) . . ?
B6 B1 B3 107.17(15) . . ?
B2 B1 B5 108.07(16) . . ?
B6 B1 B5 59.91(14) . . ?
B3 B1 B5 106.96(16) . . ?
B2 B1 B4 107.48(16) . . ?
B6 B1 B4 107.24(16) . . ?
B3 B1 B4 59.49(13) . . ?
B5 B1 B4 59.50(14) . . ?
B2 B1 H1 119.9(13) . . ?
B6 B1 H1 123.6(13) . . ?
B3 B1 H1 119.8(13) . . ?
B5 B1 H1 124.7(13) . . ?
B4 B1 H1 122.3(13) . . ?
C7 B2 C8 54.20(11) . . ?
C7 B2 B3 102.42(15) . . ?
C8 B2 B3 58.70(12) . . ?
C7 B2 B1 103.64(16) . . ?
C8 B2 B1 104.23(16) . . ?
B3 B2 B1 60.65(13) . . ?
C7 B2 B6 58.28(12) . . ?
C8 B2 B6 102.26(15) . . ?
B3 B2 B6 107.86(17) . . ?
B1 B2 B6 60.05(13) . . ?
C7 B2 H2 120.3(12) . . ?
C8 B2 H2 120.3(12) . . ?
B3 B2 H2 124.3(12) . . ?
B1 B2 H2 129.8(12) . . ?
B6 B2 H2 124.1(12) . . ?
C8 B3 B2 59.85(12) . . ?
C8 B3 B4 103.19(15) . . ?
B2 B3 B4 108.63(16) . . ?
C8 B3 B1 104.42(15) . . ?
B2 B3 B1 59.78(13) . . ?
B4 B3 B1 60.72(13) . . ?
C8 B3 B9 56.79(12) . . ?
B2 B3 B9 108.12(15) . . ?
B4 B3 B9 60.07(13) . . ?
B1 B3 B9 108.36(16) . . ?
C8 B3 H3 117.3(14) . . ?
B2 B3 H3 118.5(15) . . ?
B4 B3 H3 128.5(15) . . ?
B1 B3 H3 129.2(14) . . ?
B9 B3 H3 118.0(14) . . ?
B3 B4 B5 107.70(17) . . ?
B3 B4 B9 60.42(13) . . ?
B5 B4 B9 107.06(16) . . ?
B3 B4 B10 108.68(16) . . ?
B5 B4 B10 60.02(13) . . ?
B9 B4 B10 59.69(12) . . ?
B3 B4 B1 59.80(13) . . ?
B5 B4 B1 60.12(13) . . ?
B9 B4 B1 107.91(16) . . ?
B10 B4 B1 108.73(16) . . ?
B3 B4 H4 121.3(13) . . ?
B5 B4 H4 122.6(13) . . ?
B9 B4 H4 121.7(13) . . ?
B10 B4 H4 121.2(13) . . ?
B1 B4 H4 121.8(13) . . ?
B11 B5 B6 60.00(13) . . ?
B11 B5 B4 107.18(15) . . ?
B6 B5 B4 107.57(16) . . ?
B11 B5 B10 59.91(12) . . ?
B6 B5 B10 108.66(15) . . ?
B4 B5 B10 60.29(13) . . ?
B11 B5 B1 107.46(16) . . ?
B6 B5 B1 59.45(13) . . ?
B4 B5 B1 60.37(13) . . ?
B10 B5 B1 109.15(16) . . ?
B11 B5 H5 120.5(14) . . ?
B6 B5 H5 122.7(14) . . ?
B4 B5 H5 122.5(14) . . ?
B10 B5 H5 118.9(14) . . ?
B1 B5 H5 123.9(14) . . ?
C7 B6 B1 104.31(15) . . ?
C7 B6 B2 59.50(12) . . ?
B1 B6 B2 59.71(13) . . ?
C7 B6 B11 57.10(12) . . ?
B1 B6 B11 108.29(16) . . ?
B2 B6 B11 107.94(15) . . ?
C7 B6 B5 103.09(15) . . ?
B1 B6 B5 60.64(14) . . ?
B2 B6 B5 108.23(16) . . ?
B11 B6 B5 59.86(13) . . ?
C7 B6 H6 119.1(13) . . ?
B1 B6 H6 126.8(13) . . ?
B2 B6 H6 117.9(13) . . ?
B11 B6 H6 120.3(13) . . ?
B5 B6 H6 128.4(13) . . ?
C8 C7 B11 112.11(15) . . ?
C8 C7 B6 112.57(15) . . ?
B11 C7 B6 63.60(13) . . ?
C8 C7 B2 63.09(12) . . ?
B11 C7 B2 115.60(15) . . ?
B6 C7 B2 62.22(12) . . ?
C8 C7 Ta1 73.45(10) . . ?
B11 C7 Ta1 68.57(10) . . ?
B6 C7 Ta1 130.23(13) . . ?
B2 C7 Ta1 134.56(12) . . ?
C8 C7 H7 116.6(15) . . ?
B11 C7 H7 124.1(15) . . ?
B6 C7 H7 116.7(15) . . ?
B2 C7 H7 109.8(14) . . ?
Ta1 C7 H7 100.7(14) . . ?
C7 C8 B9 112.01(15) . . ?
C7 C8 B3 111.43(15) . . ?
B9 C8 B3 63.95(13) . . ?
C7 C8 B2 62.71(12) . . ?
B9 C8 B2 115.43(15) . . ?
B3 C8 B2 61.45(13) . . ?
C7 C8 Ta1 70.53(9) . . ?
B9 C8 Ta1 70.32(10) . . ?
B3 C8 Ta1 131.12(13) . . ?
B2 C8 Ta1 131.40(12) . . ?
C7 C8 H8 119.8(14) . . ?
B9 C8 H8 121.4(14) . . ?
B3 C8 H8 115.3(14) . . ?
B2 C8 H8 111.4(14) . . ?
Ta1 C8 H8 102.4(14) . . ?
C8 B9 B10 105.22(15) . . ?
C8 B9 B4 104.64(15) . . ?
B10 B9 B4 60.35(13) . . ?
C8 B9 B3 59.25(13) . . ?
B10 B9 B3 108.49(15) . . ?
B4 B9 B3 59.51(13) . . ?
C8 B9 Ta1 71.65(10) . . ?
B10 B9 Ta1 67.49(10) . . ?
B4 B9 Ta1 124.62(13) . . ?
B3 B9 Ta1 128.01(13) . . ?
C8 B9 H9 120.6(13) . . ?
B10 B9 H9 129.8(13) . . ?
B4 B9 H9 119.7(13) . . ?
B3 B9 H9 111.7(13) . . ?
Ta1 B9 H9 107.0(13) . . ?
B11 B10 B9 105.31(15) . . ?
B11 B10 B5 59.69(13) . . ?
B9 B10 B5 107.01(16) . . ?
B11 B10 B4 106.53(16) . . ?
B9 B10 B4 59.96(13) . . ?
B5 B10 B4 59.68(13) . . ?
B11 B10 Ta1 68.33(10) . . ?
B9 B10 Ta1 71.16(10) . . ?
B5 B10 Ta1 125.53(14) . . ?
B4 B10 Ta1 127.68(13) . . ?
B11 B10 H10 124.7(13) . . ?
B9 B10 H10 124.1(13) . . ?
B5 B10 H10 118.3(13) . . ?
B4 B10 H10 118.3(13) . . ?
Ta1 B10 H10 103.4(13) . . ?
C7 B11 B5 104.98(15) . . ?
C7 B11 B6 59.30(12) . . ?
B5 B11 B6 60.14(13) . . ?
C7 B11 B10 105.30(15) . . ?
B5 B11 B10 60.41(13) . . ?
B6 B11 B10 109.17(16) . . ?
C7 B11 Ta1 72.49(10) . . ?
B5 B11 Ta1 127.42(13) . . ?
B6 B11 Ta1 129.90(13) . . ?
B10 B11 Ta1 69.62(10) . . ?
C7 B11 H11 117.8(11) . . ?
B5 B11 H11 124.9(11) . . ?
B6 B11 H11 114.6(11) . . ?
B10 B11 H11 129.6(11) . . ?
Ta1 B11 H11 98.7(11) . . ?
C10 N1 Ta1 162.84(15) . . ?
N1 C10 N2 122.09(18) . . ?
N1 C10 C11 119.21(17) . . ?
N2 C10 C11 118.57(17) . . ?
C12 C11 C16 119.52(19) . . ?
C12 C11 C10 118.27(18) . . ?
C16 C11 C10 122.04(18) . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 117.8(2) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
F14 C14 C15 118.7(2) . . ?
F14 C14 C13 118.1(2) . . ?
C15 C14 C13 123.2(2) . . ?
C14 C15 C16 118.4(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C10 N2 C18 117.97(17) . . ?
C10 N2 C17 124.43(17) . . ?
C18 N2 C17 114.89(17) . . ?
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 167.22(14) . . ?
N3 C20 N4 122.35(17) . . ?
N3 C20 C21 120.01(16) . . ?
N4 C20 C21 117.64(16) . . ?
C26 C21 C22 119.53(19) . . ?
C26 C21 C20 120.37(17) . . ?
C22 C21 C20 120.07(17) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
F24 C24 C23 118.7(2) . . ?
F24 C24 C25 118.5(2) . . ?
C23 C24 C25 122.8(2) . . ?
C24 C25 C26 118.5(2) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 120.3(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C20 N4 C27 123.94(17) . . ?
C20 N4 C28 119.42(16) . . ?
C27 N4 C28 116.63(16) . . ?
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 . . ?
C30 N5 Ta1 174.54(15) . . ?
N5 C30 N6 122.01(17) . . ?
N5 C30 C31 118.32(17) . . ?
N6 C30 C31 119.64(16) . . ?
C36 C31 C32 119.43(18) . . ?
C36 C31 C30 121.39(17) . . ?
C32 C31 C30 118.97(17) . . ?
C33 C32 C31 120.54(19) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 118.25(19) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
F34 C34 C35 118.6(2) . . ?
F34 C34 C33 118.5(2) . . ?
C35 C34 C33 122.92(19) . . ?
C34 C35 C36 118.3(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 C31 120.53(19) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C30 N6 C38 119.01(16) . . ?
C30 N6 C37 123.56(16) . . ?
C38 N6 C37 114.83(16) . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C40 C41 120.0(2) 3_557 . ?
C42 C40 H40 120.0 3_557 . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C40 120.2(2) . 3_557 ?
C41 C42 H42 119.9 . . ?
C40 C42 H42 119.9 3_557 . ?
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 N5 1.8863(16) . ?
Ta1 N3 1.9049(16) . ?
Ta1 N1 1.9125(16) . ?
Ta1 B11 2.466(2) . ?
Ta1 B10 2.487(2) . ?
Ta1 C7 2.5262(19) . ?
Ta1 B9 2.548(2) . ?
Ta1 C8 2.5684(19) . ?
B1 B2 1.764(3) . ?
B1 B6 1.770(3) . ?
B1 B3 1.779(3) . ?
B1 B5 1.791(3) . ?
B1 B4 1.795(4) . ?
B1 H1 1.08(2) . ?
B2 C7 1.727(3) . ?
B2 C8 1.732(3) . ?
B2 B3 1.760(3) . ?
B2 B6 1.773(3) . ?
B2 H2 1.08(2) . ?
B3 C8 1.712(3) . ?
B3 B4 1.773(3) . ?
B3 B9 1.790(3) . ?
B3 H3 1.03(3) . ?
B4 B5 1.780(3) . ?
B4 B9 1.784(3) . ?
B4 B10 1.791(3) . ?
B4 H4 1.08(2) . ?
B5 B11 1.773(3) . ?
B5 B6 1.778(4) . ?
B5 B10 1.786(3) . ?
B5 H5 1.08(3) . ?
B6 C7 1.704(3) . ?
B6 B11 1.776(3) . ?
B6 H6 1.04(2) . ?
C7 C8 1.576(2) . ?
C7 B11 1.664(3) . ?
C7 H7 0.96(3) . ?
C8 B9 1.667(3) . ?
C8 H8 0.94(2) . ?
B9 B10 1.779(3) . ?
B9 H9 1.06(2) . ?
B10 B11 1.777(3) . ?
B10 H10 1.08(3) . ?
B11 H11 1.10(2) . ?
N1 C10 1.286(2) . ?
C10 N2 1.365(3) . ?
C10 C11 1.497(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 F14 1.365(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N2 C18 1.459(3) . ?
N2 C17 1.459(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 C20 1.288(2) . ?
C20 N4 1.347(2) . ?
C20 C21 1.504(3) . ?
C21 C26 1.386(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9500 . ?
C24 F24 1.360(2) . ?
C24 C25 1.373(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N4 C27 1.457(3) . ?
N4 C28 1.459(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C30 1.291(2) . ?
C30 N6 1.347(2) . ?
C30 C31 1.497(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 F34 1.357(2) . ?
C34 C35 1.375(3) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N6 C38 1.460(2) . ?
N6 C37 1.460(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C42 1.384(4) 3_557 ?
C40 C41 1.388(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C40 1.384(4) 3_557 ?
C42 H42 0.9500 . ?
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 -40.15(14) . . . . ?
B3 B1 B2 C7 96.75(16) . . . . ?
B5 B1 B2 C7 -2.7(2) . . . . ?
B4 B1 B2 C7 60.10(19) . . . . ?
B6 B1 B2 C8 -96.13(16) . . . . ?
B3 B1 B2 C8 40.77(14) . . . . ?
B5 B1 B2 C8 -58.69(19) . . . . ?
B4 B1 B2 C8 4.1(2) . . . . ?
B6 B1 B2 B3 -136.90(16) . . . . ?
B5 B1 B2 B3 -99.46(18) . . . . ?
B4 B1 B2 B3 -36.65(15) . . . . ?
B3 B1 B2 B6 136.90(16) . . . . ?
B5 B1 B2 B6 37.44(15) . . . . ?
B4 B1 B2 B6 100.25(17) . . . . ?
C7 B2 B3 C8 33.40(13) . . . . ?
B1 B2 B3 C8 132.21(16) . . . . ?
B6 B2 B3 C8 93.74(16) . . . . ?
C7 B2 B3 B4 -61.35(18) . . . . ?
C8 B2 B3 B4 -94.74(16) . . . . ?
B1 B2 B3 B4 37.47(15) . . . . ?
B6 B2 B3 B4 -1.0(2) . . . . ?
C7 B2 B3 B1 -98.81(16) . . . . ?
C8 B2 B3 B1 -132.21(16) . . . . ?
B6 B2 B3 B1 -38.46(15) . . . . ?
C7 B2 B3 B9 2.31(19) . . . . ?
C8 B2 B3 B9 -31.08(14) . . . . ?
B1 B2 B3 B9 101.13(17) . . . . ?
B6 B2 B3 B9 62.66(19) . . . . ?
B2 B1 B3 C8 -41.40(14) . . . . ?
B6 B1 B3 C8 -3.0(2) . . . . ?
B5 B1 B3 C8 60.0(2) . . . . ?
B4 B1 B3 C8 97.23(16) . . . . ?
B6 B1 B3 B2 38.38(16) . . . . ?
B5 B1 B3 B2 101.35(17) . . . . ?
B4 B1 B3 B2 138.63(16) . . . . ?
B2 B1 B3 B4 -138.63(16) . . . . ?
B6 B1 B3 B4 -100.26(18) . . . . ?
B5 B1 B3 B4 -37.28(15) . . . . ?
B2 B1 B3 B9 -100.71(17) . . . . ?
B6 B1 B3 B9 -62.3(2) . . . . ?
B5 B1 B3 B9 0.6(2) . . . . ?
B4 B1 B3 B9 37.92(15) . . . . ?
C8 B3 B4 B5 -61.58(19) . . . . ?
B2 B3 B4 B5 0.7(2) . . . . ?
B1 B3 B4 B5 37.74(15) . . . . ?
B9 B3 B4 B5 -99.96(17) . . . . ?
C8 B3 B4 B9 38.38(13) . . . . ?
B2 B3 B4 B9 100.64(17) . . . . ?
B1 B3 B4 B9 137.70(16) . . . . ?
C8 B3 B4 B10 1.9(2) . . . . ?
B2 B3 B4 B10 64.2(2) . . . . ?
B1 B3 B4 B10 101.27(17) . . . . ?
B9 B3 B4 B10 -36.43(15) . . . . ?
C8 B3 B4 B1 -99.32(16) . . . . ?
B2 B3 B4 B1 -37.06(15) . . . . ?
B9 B3 B4 B1 -137.70(16) . . . . ?
B2 B1 B4 B3 36.69(15) . . . . ?
B6 B1 B4 B3 100.13(17) . . . . ?
B5 B1 B4 B3 137.75(16) . . . . ?
B2 B1 B4 B5 -101.06(17) . . . . ?
B6 B1 B4 B5 -37.62(15) . . . . ?
B3 B1 B4 B5 -137.75(16) . . . . ?
B2 B1 B4 B9 -1.3(2) . . . . ?
B6 B1 B4 B9 62.2(2) . . . . ?
B3 B1 B4 B9 -37.96(15) . . . . ?
B5 B1 B4 B9 99.79(17) . . . . ?
B2 B1 B4 B10 -64.5(2) . . . . ?
B6 B1 B4 B10 -1.1(2) . . . . ?
B3 B1 B4 B10 -101.19(17) . . . . ?
B5 B1 B4 B10 36.56(15) . . . . ?
B3 B4 B5 B11 63.1(2) . . . . ?
B9 B4 B5 B11 -0.5(2) . . . . ?
B10 B4 B5 B11 -38.68(15) . . . . ?
B1 B4 B5 B11 100.68(17) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B9 B4 B5 B6 -63.7(2) . . . . ?
B10 B4 B5 B6 -101.87(17) . . . . ?
B1 B4 B5 B6 37.49(15) . . . . ?
B3 B4 B5 B10 101.78(17) . . . . ?
B9 B4 B5 B10 38.14(15) . . . . ?
B1 B4 B5 B10 139.37(16) . . . . ?
B3 B4 B5 B1 -37.59(15) . . . . ?
B9 B4 B5 B1 -101.22(18) . . . . ?
B10 B4 B5 B1 -139.37(16) . . . . ?
B2 B1 B5 B11 -0.2(2) . . . . ?
B6 B1 B5 B11 37.42(15) . . . . ?
B3 B1 B5 B11 -62.9(2) . . . . ?
B4 B1 B5 B11 -100.22(17) . . . . ?
B2 B1 B5 B6 -37.58(15) . . . . ?
B3 B1 B5 B6 -100.36(17) . . . . ?
B4 B1 B5 B6 -137.64(16) . . . . ?
B2 B1 B5 B4 100.05(17) . . . . ?
B6 B1 B5 B4 137.64(16) . . . . ?
B3 B1 B5 B4 37.27(15) . . . . ?
B2 B1 B5 B10 63.3(2) . . . . ?
B6 B1 B5 B10 100.86(17) . . . . ?
B3 B1 B5 B10 0.5(2) . . . . ?
B4 B1 B5 B10 -36.78(15) . . . . ?
B2 B1 B6 C7 40.93(15) . . . . ?
B3 B1 B6 C7 2.9(2) . . . . ?
B5 B1 B6 C7 -97.16(17) . . . . ?
B4 B1 B6 C7 -59.7(2) . . . . ?
B3 B1 B6 B2 -38.07(15) . . . . ?
B5 B1 B6 B2 -138.09(16) . . . . ?
B4 B1 B6 B2 -100.65(17) . . . . ?
B2 B1 B6 B11 100.53(17) . . . . ?
B3 B1 B6 B11 62.5(2) . . . . ?
B5 B1 B6 B11 -37.56(15) . . . . ?
B4 B1 B6 B11 -0.1(2) . . . . ?
B2 B1 B6 B5 138.09(16) . . . . ?
B3 B1 B6 B5 100.02(18) . . . . ?
B4 B1 B6 B5 37.44(15) . . . . ?
C8 B2 B6 C7 -33.05(13) . . . . ?
B3 B2 B6 C7 -93.81(16) . . . . ?
B1 B2 B6 C7 -132.55(17) . . . . ?
C7 B2 B6 B1 132.55(17) . . . . ?
C8 B2 B6 B1 99.50(17) . . . . ?
B3 B2 B6 B1 38.74(15) . . . . ?
C7 B2 B6 B11 31.43(14) . . . . ?
C8 B2 B6 B11 -1.6(2) . . . . ?
B3 B2 B6 B11 -62.38(19) . . . . ?
B1 B2 B6 B11 -101.12(18) . . . . ?
C7 B2 B6 B5 94.75(16) . . . . ?
C8 B2 B6 B5 61.70(18) . . . . ?
B3 B2 B6 B5 0.9(2) . . . . ?
B1 B2 B6 B5 -37.80(15) . . . . ?
B11 B5 B6 C7 -38.76(13) . . . . ?
B4 B5 B6 C7 61.32(19) . . . . ?
B10 B5 B6 C7 -2.5(2) . . . . ?
B1 B5 B6 C7 99.23(16) . . . . ?
B11 B5 B6 B1 -137.98(16) . . . . ?
B4 B5 B6 B1 -37.91(15) . . . . ?
B10 B5 B6 B1 -101.69(17) . . . . ?
B11 B5 B6 B2 -100.59(16) . . . . ?
B4 B5 B6 B2 -0.5(2) . . . . ?
B10 B5 B6 B2 -64.30(19) . . . . ?
B1 B5 B6 B2 37.39(15) . . . . ?
B4 B5 B6 B11 100.08(17) . . . . ?
B10 B5 B6 B11 36.29(15) . . . . ?
B1 B5 B6 B11 137.98(16) . . . . ?
B1 B6 C7 C8 -1.6(2) . . . . ?
B2 B6 C7 C8 39.39(16) . . . . ?
B11 B6 C7 C8 -104.40(17) . . . . ?
B5 B6 C7 C8 -64.25(19) . . . . ?
B1 B6 C7 B11 102.75(17) . . . . ?
B2 B6 C7 B11 143.78(16) . . . . ?
B5 B6 C7 B11 40.15(14) . . . . ?
B1 B6 C7 B2 -41.03(15) . . . . ?
B11 B6 C7 B2 -143.78(16) . . . . ?
B5 B6 C7 B2 -103.64(17) . . . . ?
B1 B6 C7 Ta1 85.35(19) . . . . ?
B2 B6 C7 Ta1 126.38(17) . . . . ?
B11 B6 C7 Ta1 -17.40(15) . . . . ?
B5 B6 C7 Ta1 22.7(2) . . . . ?
B3 B2 C7 C8 -35.44(14) . . . . ?
B1 B2 C7 C8 -97.86(16) . . . . ?
B6 B2 C7 C8 -138.92(16) . . . . ?
C8 B2 C7 B11 102.99(17) . . . . ?
B3 B2 C7 B11 67.55(19) . . . . ?
B1 B2 C7 B11 5.1(2) . . . . ?
B6 B2 C7 B11 -35.93(16) . . . . ?
C8 B2 C7 B6 138.92(16) . . . . ?
B3 B2 C7 B6 103.48(17) . . . . ?
B1 B2 C7 B6 41.06(15) . . . . ?
C8 B2 C7 Ta1 18.53(16) . . . . ?
B3 B2 C7 Ta1 -16.9(2) . . . . ?
B1 B2 C7 Ta1 -79.3(2) . . . . ?
B6 B2 C7 Ta1 -120.39(19) . . . . ?
N5 Ta1 C7 C8 -8.11(14) . . . . ?
N3 Ta1 C7 C8 -104.73(11) . . . . ?
N1 Ta1 C7 C8 157.82(10) . . . . ?
B11 Ta1 C7 C8 122.57(15) . . . . ?
B10 Ta1 C7 C8 80.73(11) . . . . ?
B9 Ta1 C7 C8 34.96(10) . . . . ?
N5 Ta1 C7 B11 -130.68(11) . . . . ?
N3 Ta1 C7 B11 132.70(11) . . . . ?
N1 Ta1 C7 B11 35.25(13) . . . . ?
B10 Ta1 C7 B11 -41.84(11) . . . . ?
B9 Ta1 C7 B11 -87.61(11) . . . . ?
C8 Ta1 C7 B11 -122.57(15) . . . . ?
N5 Ta1 C7 B6 -113.96(16) . . . . ?
N3 Ta1 C7 B6 149.42(16) . . . . ?
N1 Ta1 C7 B6 51.97(18) . . . . ?
B11 Ta1 C7 B6 16.72(15) . . . . ?
B10 Ta1 C7 B6 -25.12(15) . . . . ?
B9 Ta1 C7 B6 -70.89(16) . . . . ?
C8 Ta1 C7 B6 -105.85(19) . . . . ?
N5 Ta1 C7 B2 -25.3(2) . . . . ?
N3 Ta1 C7 B2 -121.92(18) . . . . ?
N1 Ta1 C7 B2 140.62(17) . . . . ?
B11 Ta1 C7 B2 105.4(2) . . . . ?
B10 Ta1 C7 B2 63.54(18) . . . . ?
B9 Ta1 C7 B2 17.77(17) . . . . ?
C8 Ta1 C7 B2 -17.20(15) . . . . ?
B11 C7 C8 B9 -0.3(2) . . . . ?
B6 C7 C8 B9 69.2(2) . . . . ?
B2 C7 C8 B9 108.21(17) . . . . ?
Ta1 C7 C8 B9 -58.12(13) . . . . ?
B11 C7 C8 B3 -69.77(19) . . . . ?
B6 C7 C8 B3 -0.3(2) . . . . ?
B2 C7 C8 B3 38.71(16) . . . . ?
Ta1 C7 C8 B3 -127.62(14) . . . . ?
B11 C7 C8 B2 -108.48(17) . . . . ?
B6 C7 C8 B2 -39.02(16) . . . . ?
Ta1 C7 C8 B2 -166.34(12) . . . . ?
B11 C7 C8 Ta1 57.86(12) . . . . ?
B6 C7 C8 Ta1 127.31(15) . . . . ?
B2 C7 C8 Ta1 166.34(12) . . . . ?
B2 B3 C8 C7 -39.25(15) . . . . ?
B4 B3 C8 C7 64.83(19) . . . . ?
B1 B3 C8 C7 2.1(2) . . . . ?
B9 B3 C8 C7 104.85(16) . . . . ?
B2 B3 C8 B9 -144.10(16) . . . . ?
B4 B3 C8 B9 -40.02(14) . . . . ?
B1 B3 C8 B9 -102.73(17) . . . . ?
B4 B3 C8 B2 104.08(16) . . . . ?
B1 B3 C8 B2 41.37(15) . . . . ?
B9 B3 C8 B2 144.10(16) . . . . ?
B2 B3 C8 Ta1 -121.63(16) . . . . ?
B4 B3 C8 Ta1 -17.6(2) . . . . ?
B1 B3 C8 Ta1 -80.26(19) . . . . ?
B9 B3 C8 Ta1 22.47(15) . . . . ?
B3 B2 C8 C7 138.49(16) . . . . ?
B1 B2 C8 C7 96.73(16) . . . . ?
B6 B2 C8 C7 34.89(14) . . . . ?
C7 B2 C8 B9 -102.81(17) . . . . ?
B3 B2 C8 B9 35.68(16) . . . . ?
B1 B2 C8 B9 -6.1(2) . . . . ?
B6 B2 C8 B9 -67.92(19) . . . . ?
C7 B2 C8 B3 -138.49(16) . . . . ?
B1 B2 C8 B3 -41.76(15) . . . . ?
B6 B2 C8 B3 -103.60(17) . . . . ?
C7 B2 C8 Ta1 -17.27(15) . . . . ?
B3 B2 C8 Ta1 121.22(17) . . . . ?
B1 B2 C8 Ta1 79.45(19) . . . . ?
B6 B2 C8 Ta1 17.6(2) . . . . ?
N5 Ta1 C8 C7 173.93(10) . . . . ?
N3 Ta1 C8 C7 72.93(11) . . . . ?
N1 Ta1 C8 C7 -50.0(2) . . . . ?
B11 Ta1 C8 C7 -35.92(10) . . . . ?
B10 Ta1 C8 C7 -82.52(11) . . . . ?
B9 Ta1 C8 C7 -123.27(14) . . . . ?
N5 Ta1 C8 B9 -62.80(11) . . . . ?
N3 Ta1 C8 B9 -163.81(10) . . . . ?
N1 Ta1 C8 B9 73.23(19) . . . . ?
B11 Ta1 C8 B9 87.35(11) . . . . ?
B10 Ta1 C8 B9 40.75(10) . . . . ?
C7 Ta1 C8 B9 123.27(14) . . . . ?
N5 Ta1 C8 B3 -84.19(16) . . . . ?
N3 Ta1 C8 B3 174.81(16) . . . . ?
N1 Ta1 C8 B3 51.8(3) . . . . ?
B11 Ta1 C8 B3 65.96(16) . . . . ?
B10 Ta1 C8 B3 19.36(15) . . . . ?
C7 Ta1 C8 B3 101.88(18) . . . . ?
B9 Ta1 C8 B3 -21.39(15) . . . . ?
N5 Ta1 C8 B2 -169.82(16) . . . . ?
N3 Ta1 C8 B2 89.18(17) . . . . ?
N1 Ta1 C8 B2 -33.8(3) . . . . ?
B11 Ta1 C8 B2 -19.67(16) . . . . ?
B10 Ta1 C8 B2 -66.27(17) . . . . ?
C7 Ta1 C8 B2 16.25(15) . . . . ?
B9 Ta1 C8 B2 -107.02(19) . . . . ?
C7 C8 B9 B10 -1.2(2) . . . . ?
B3 C8 B9 B10 102.74(16) . . . . ?
B2 C8 B9 B10 67.97(19) . . . . ?
Ta1 C8 B9 B10 -59.45(12) . . . . ?
C7 C8 B9 B4 -63.90(19) . . . . ?
B3 C8 B9 B4 40.05(14) . . . . ?
B2 C8 B9 B4 5.3(2) . . . . ?
Ta1 C8 B9 B4 -122.14(14) . . . . ?
C7 C8 B9 B3 -103.95(16) . . . . ?
B2 C8 B9 B3 -34.77(15) . . . . ?
Ta1 C8 B9 B3 -162.19(12) . . . . ?
C7 C8 B9 Ta1 58.24(13) . . . . ?
B3 C8 B9 Ta1 162.19(12) . . . . ?
B2 C8 B9 Ta1 127.42(14) . . . . ?
B3 B4 B9 C8 -39.92(14) . . . . ?
B5 B4 B9 C8 61.12(19) . . . . ?
B10 B4 B9 C8 99.42(16) . . . . ?
B1 B4 B9 C8 -2.2(2) . . . . ?
B3 B4 B9 B10 -139.34(16) . . . . ?
B5 B4 B9 B10 -38.29(16) . . . . ?
B1 B4 B9 B10 -101.65(17) . . . . ?
B5 B4 B9 B3 101.04(18) . . . . ?
B10 B4 B9 B3 139.34(16) . . . . ?
B1 B4 B9 B3 37.68(15) . . . . ?
B3 B4 B9 Ta1 -117.51(17) . . . . ?
B5 B4 B9 Ta1 -16.5(2) . . . . ?
B10 B4 B9 Ta1 21.83(15) . . . . ?
B1 B4 B9 Ta1 -79.82(19) . . . . ?
B2 B3 B9 C8 32.24(14) . . . . ?
B4 B3 B9 C8 133.74(16) . . . . ?
B1 B3 B9 C8 95.53(17) . . . . ?
C8 B3 B9 B10 -97.08(16) . . . . ?
B2 B3 B9 B10 -64.84(19) . . . . ?
B4 B3 B9 B10 36.66(15) . . . . ?
B1 B3 B9 B10 -1.5(2) . . . . ?
C8 B3 B9 B4 -133.74(16) . . . . ?
B2 B3 B9 B4 -101.50(17) . . . . ?
B1 B3 B9 B4 -38.21(15) . . . . ?
C8 B3 B9 Ta1 -21.62(14) . . . . ?
B2 B3 B9 Ta1 10.6(2) . . . . ?
B4 B3 B9 Ta1 112.13(17) . . . . ?
B1 B3 B9 Ta1 73.9(2) . . . . ?
N5 Ta1 B9 C8 115.55(11) . . . . ?
N3 Ta1 B9 C8 20.60(13) . . . . ?
N1 Ta1 B9 C8 -149.91(10) . . . . ?
B11 Ta1 B9 C8 -75.56(10) . . . . ?
B10 Ta1 B9 C8 -115.91(14) . . . . ?
C7 Ta1 B9 C8 -33.17(9) . . . . ?
N5 Ta1 B9 B10 -128.54(12) . . . . ?
N3 Ta1 B9 B10 136.50(11) . . . . ?
N1 Ta1 B9 B10 -34.01(14) . . . . ?
B11 Ta1 B9 B10 40.34(11) . . . . ?
C7 Ta1 B9 B10 82.74(11) . . . . ?
C8 Ta1 B9 B10 115.91(14) . . . . ?
N5 Ta1 B9 B4 -149.02(17) . . . . ?
N3 Ta1 B9 B4 116.03(16) . . . . ?
N1 Ta1 B9 B4 -54.48(19) . . . . ?
B11 Ta1 B9 B4 19.86(16) . . . . ?
B10 Ta1 B9 B4 -20.48(15) . . . . ?
C7 Ta1 B9 B4 62.26(16) . . . . ?
C8 Ta1 B9 B4 95.43(18) . . . . ?
N5 Ta1 B9 B3 135.04(17) . . . . ?
N3 Ta1 B9 B3 40.08(19) . . . . ?
N1 Ta1 B9 B3 -130.43(16) . . . . ?
B11 Ta1 B9 B3 -56.08(16) . . . . ?
B10 Ta1 B9 B3 -96.42(19) . . . . ?
C7 Ta1 B9 B3 -13.68(15) . . . . ?
C8 Ta1 B9 B3 19.48(13) . . . . ?
C8 B9 B10 B11 2.09(19) . . . . ?
B4 B9 B10 B11 100.51(17) . . . . ?
B3 B9 B10 B11 64.21(19) . . . . ?
Ta1 B9 B10 B11 -60.14(12) . . . . ?
C8 B9 B10 B5 -60.30(19) . . . . ?
B4 B9 B10 B5 38.13(15) . . . . ?
B3 B9 B10 B5 1.8(2) . . . . ?
Ta1 B9 B10 B5 -122.53(14) . . . . ?
C8 B9 B10 B4 -98.42(17) . . . . ?
B3 B9 B10 B4 -36.30(15) . . . . ?
Ta1 B9 B10 B4 -160.65(13) . . . . ?
C8 B9 B10 Ta1 62.23(12) . . . . ?
B4 B9 B10 Ta1 160.65(13) . . . . ?
B3 B9 B10 Ta1 124.35(14) . . . . ?
B6 B5 B10 B11 -36.33(15) . . . . ?
B4 B5 B10 B11 -136.36(16) . . . . ?
B1 B5 B10 B11 -99.54(18) . . . . ?
B11 B5 B10 B9 98.11(16) . . . . ?
B6 B5 B10 B9 61.78(19) . . . . ?
B4 B5 B10 B9 -38.25(15) . . . . ?
B1 B5 B10 B9 -1.4(2) . . . . ?
B11 B5 B10 B4 136.36(16) . . . . ?
B6 B5 B10 B4 100.03(17) . . . . ?
B1 B5 B10 B4 36.82(16) . . . . ?
B11 B5 B10 Ta1 19.45(15) . . . . ?
B6 B5 B10 Ta1 -16.9(2) . . . . ?
B4 B5 B10 Ta1 -116.91(17) . . . . ?
B1 B5 B10 Ta1 -80.1(2) . . . . ?
B3 B4 B10 B11 -61.68(19) . . . . ?
B5 B4 B10 B11 38.42(15) . . . . ?
B9 B4 B10 B11 -98.42(16) . . . . ?
B1 B4 B10 B11 1.8(2) . . . . ?
B3 B4 B10 B9 36.74(15) . . . . ?
B5 B4 B10 B9 136.85(17) . . . . ?
B1 B4 B10 B9 100.25(18) . . . . ?
B3 B4 B10 B5 -100.11(18) . . . . ?
B9 B4 B10 B5 -136.85(17) . . . . ?
B1 B4 B10 B5 -36.60(15) . . . . ?
B3 B4 B10 Ta1 13.4(2) . . . . ?
B5 B4 B10 Ta1 113.51(18) . . . . ?
B9 B4 B10 Ta1 -23.34(16) . . . . ?
B1 B4 B10 Ta1 76.9(2) . . . . ?
N5 Ta1 B10 B11 168.32(10) . . . . ?
N3 Ta1 B10 B11 28.84(17) . . . . ?
N1 Ta1 B10 B11 -89.31(11) . . . . ?
C7 Ta1 B10 B11 38.75(10) . . . . ?
B9 Ta1 B10 B11 115.84(15) . . . . ?
C8 Ta1 B10 B11 78.35(11) . . . . ?
N5 Ta1 B10 B9 52.48(12) . . . . ?
N3 Ta1 B10 B9 -87.00(15) . . . . ?
N1 Ta1 B10 B9 154.85(11) . . . . ?
B11 Ta1 B10 B9 -115.84(15) . . . . ?
C7 Ta1 B10 B9 -77.09(11) . . . . ?
C8 Ta1 B10 B9 -37.48(10) . . . . ?
N5 Ta1 B10 B5 150.30(16) . . . . ?
N3 Ta1 B10 B5 10.8(2) . . . . ?
N1 Ta1 B10 B5 -107.33(16) . . . . ?
B11 Ta1 B10 B5 -18.02(14) . . . . ?
C7 Ta1 B10 B5 20.73(15) . . . . ?
B9 Ta1 B10 B5 97.82(19) . . . . ?
C8 Ta1 B10 B5 60.33(15) . . . . ?
N5 Ta1 B10 B4 73.73(18) . . . . ?
N3 Ta1 B10 B4 -65.8(2) . . . . ?
N1 Ta1 B10 B4 176.09(17) . . . . ?
B11 Ta1 B10 B4 -94.59(19) . . . . ?
C7 Ta1 B10 B4 -55.85(16) . . . . ?
B9 Ta1 B10 B4 21.24(15) . . . . ?
C8 Ta1 B10 B4 -16.24(15) . . . . ?
C8 C7 B11 B5 64.44(19) . . . . ?
B6 C7 B11 B5 -40.69(15) . . . . ?
B2 C7 B11 B5 -5.3(2) . . . . ?
Ta1 C7 B11 B5 125.12(14) . . . . ?
C8 C7 B11 B6 105.12(17) . . . . ?
B2 C7 B11 B6 35.43(16) . . . . ?
Ta1 C7 B11 B6 165.80(12) . . . . ?
C8 C7 B11 B10 1.6(2) . . . . ?
B6 C7 B11 B10 -103.50(16) . . . . ?
B2 C7 B11 B10 -68.08(19) . . . . ?
Ta1 C7 B11 B10 62.30(12) . . . . ?
C8 C7 B11 Ta1 -60.68(13) . . . . ?
B6 C7 B11 Ta1 -165.80(12) . . . . ?
B2 C7 B11 Ta1 -130.38(14) . . . . ?
B6 B5 B11 C7 40.27(14) . . . . ?
B4 B5 B11 C7 -60.47(19) . . . . ?
B10 B5 B11 C7 -99.33(16) . . . . ?
B1 B5 B11 C7 3.1(2) . . . . ?
B4 B5 B11 B6 -100.74(17) . . . . ?
B10 B5 B11 B6 -139.60(16) . . . . ?
B1 B5 B11 B6 -37.17(15) . . . . ?
B6 B5 B11 B10 139.60(16) . . . . ?
B4 B5 B11 B10 38.86(15) . . . . ?
B1 B5 B11 B10 102.43(17) . . . . ?
B6 B5 B11 Ta1 119.47(17) . . . . ?
B4 B5 B11 Ta1 18.7(2) . . . . ?
B10 B5 B11 Ta1 -20.13(15) . . . . ?
B1 B5 B11 Ta1 82.3(2) . . . . ?
B1 B6 B11 C7 -95.52(16) . . . . ?
B2 B6 B11 C7 -32.35(15) . . . . ?
B5 B6 B11 C7 -133.43(16) . . . . ?
C7 B6 B11 B5 133.43(16) . . . . ?
B1 B6 B11 B5 37.91(15) . . . . ?
B2 B6 B11 B5 101.08(17) . . . . ?
C7 B6 B11 B10 96.80(16) . . . . ?
B1 B6 B11 B10 1.3(2) . . . . ?
B2 B6 B11 B10 64.5(2) . . . . ?
B5 B6 B11 B10 -36.63(15) . . . . ?
C7 B6 B11 Ta1 17.75(16) . . . . ?
B1 B6 B11 Ta1 -77.8(2) . . . . ?
B2 B6 B11 Ta1 -14.6(2) . . . . ?
B5 B6 B11 Ta1 -115.68(18) . . . . ?
B9 B10 B11 C7 -2.24(19) . . . . ?
B5 B10 B11 C7 98.79(16) . . . . ?
B4 B10 B11 C7 60.36(18) . . . . ?
Ta1 B10 B11 C7 -64.26(12) . . . . ?
B9 B10 B11 B5 -101.02(17) . . . . ?
B4 B10 B11 B5 -38.42(15) . . . . ?
Ta1 B10 B11 B5 -163.05(13) . . . . ?
B9 B10 B11 B6 -64.50(18) . . . . ?
B5 B10 B11 B6 36.52(15) . . . . ?
B4 B10 B11 B6 -1.9(2) . . . . ?
Ta1 B10 B11 B6 -126.53(14) . . . . ?
B9 B10 B11 Ta1 62.02(12) . . . . ?
B5 B10 B11 Ta1 163.05(13) . . . . ?
B4 B10 B11 Ta1 124.62(14) . . . . ?
N5 Ta1 B11 C7 94.15(15) . . . . ?
N3 Ta1 B11 C7 -49.61(11) . . . . ?
N1 Ta1 B11 C7 -152.26(10) . . . . ?
B10 Ta1 B11 C7 114.35(14) . . . . ?
B9 Ta1 B11 C7 74.66(11) . . . . ?
C8 Ta1 B11 C7 33.30(9) . . . . ?
N5 Ta1 B11 B5 -1.6(2) . . . . ?
N3 Ta1 B11 B5 -145.34(16) . . . . ?
N1 Ta1 B11 B5 112.01(17) . . . . ?
B10 Ta1 B11 B5 18.62(15) . . . . ?
C7 Ta1 B11 B5 -95.73(19) . . . . ?
B9 Ta1 B11 B5 -21.07(16) . . . . ?
C8 Ta1 B11 B5 -62.43(16) . . . . ?
N5 Ta1 B11 B6 78.2(2) . . . . ?
N3 Ta1 B11 B6 -65.56(18) . . . . ?
N1 Ta1 B11 B6 -168.22(18) . . . . ?
B10 Ta1 B11 B6 98.4(2) . . . . ?
C7 Ta1 B11 B6 -15.95(14) . . . . ?
B9 Ta1 B11 B6 58.71(17) . . . . ?
C8 Ta1 B11 B6 17.35(16) . . . . ?
N5 Ta1 B11 B10 -20.20(17) . . . . ?
N3 Ta1 B11 B10 -163.96(10) . . . . ?
N1 Ta1 B11 B10 93.39(11) . . . . ?
C7 Ta1 B11 B10 -114.35(14) . . . . ?
B9 Ta1 B11 B10 -39.69(10) . . . . ?
C8 Ta1 B11 B10 -81.05(11) . . . . ?
N5 Ta1 N1 C10 15.4(5) . . . . ?
N3 Ta1 N1 C10 118.8(5) . . . . ?
B11 Ta1 N1 C10 -132.7(5) . . . . ?
B10 Ta1 N1 C10 -90.6(5) . . . . ?
C7 Ta1 N1 C10 -154.0(5) . . . . ?
B9 Ta1 N1 C10 -68.9(5) . . . . ?
C8 Ta1 N1 C10 -120.0(5) . . . . ?
Ta1 N1 C10 N2 143.2(4) . . . . ?
Ta1 N1 C10 C11 -32.6(6) . . . . ?
N1 C10 C11 C12 -39.1(3) . . . . ?
N2 C10 C11 C12 145.02(19) . . . . ?
N1 C10 C11 C16 136.2(2) . . . . ?
N2 C10 C11 C16 -39.8(3) . . . . ?
C16 C11 C12 C13 1.5(3) . . . . ?
C10 C11 C12 C13 176.83(19) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 F14 178.8(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
F14 C14 C15 C16 -178.0(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C10 C11 C16 C15 -175.83(19) . . . . ?
N1 C10 N2 C18 -5.0(3) . . . . ?
C11 C10 N2 C18 170.8(2) . . . . ?
N1 C10 N2 C17 155.3(2) . . . . ?
C11 C10 N2 C17 -28.9(3) . . . . ?
N5 Ta1 N3 C20 -78.7(6) . . . . ?
N1 Ta1 N3 C20 177.9(6) . . . . ?
B11 Ta1 N3 C20 81.4(6) . . . . ?
B10 Ta1 N3 C20 61.6(7) . . . . ?
C7 Ta1 N3 C20 52.4(6) . . . . ?
B9 Ta1 N3 C20 5.2(7) . . . . ?
C8 Ta1 N3 C20 17.7(6) . . . . ?
Ta1 N3 C20 N4 180(100) . . . . ?
Ta1 N3 C20 C21 -0.8(7) . . . . ?
N3 C20 C21 C26 -100.2(2) . . . . ?
N4 C20 C21 C26 79.1(2) . . . . ?
N3 C20 C21 C22 78.1(2) . . . . ?
N4 C20 C21 C22 -102.6(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C20 C21 C22 C23 -179.2(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 F24 178.6(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
F24 C24 C25 C26 -179.3(2) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C20 C21 C26 C25 178.5(2) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
N3 C20 N4 C27 -177.81(18) . . . . ?
C21 C20 N4 C27 2.9(3) . . . . ?
N3 C20 N4 C28 0.5(3) . . . . ?
C21 C20 N4 C28 -178.74(16) . . . . ?
N3 Ta1 N5 C30 130.8(16) . . . . ?
N1 Ta1 N5 C30 -125.5(16) . . . . ?
B11 Ta1 N5 C30 -14.2(17) . . . . ?
B10 Ta1 N5 C30 -28.0(16) . . . . ?
C7 Ta1 N5 C30 43.0(16) . . . . ?
B9 Ta1 N5 C30 4.3(16) . . . . ?
C8 Ta1 N5 C30 38.3(16) . . . . ?
Ta1 N5 C30 N6 70.0(16) . . . . ?
Ta1 N5 C30 C31 -107.8(16) . . . . ?
N5 C30 C31 C36 123.1(2) . . . . ?
N6 C30 C31 C36 -54.7(2) . . . . ?
N5 C30 C31 C32 -51.5(2) . . . . ?
N6 C30 C31 C32 130.69(19) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C30 C31 C32 C33 175.68(18) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 F34 179.63(18) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
F34 C34 C35 C36 -178.90(18) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C30 C31 C36 C35 -174.80(18) . . . . ?
N5 C30 N6 C38 2.0(3) . . . . ?
C31 C30 N6 C38 179.68(17) . . . . ?
N5 C30 N6 C37 162.74(19) . . . . ?
C31 C30 N6 C37 -19.5(3) . . . . ?
C42 C40 C41 C42 0.8(4) 3_557 . . . ?
C40 C41 C42 C40 -0.9(4) . . . 3_557 ?
