# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2165 data_B004862N #======================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Dr. Andres E. Goeta Department of Chemistry Durham University DURHAM DH1 3LE UK ; _publ_contact_author_phone '+44 191 3744702' _publ_contact_author_fax '+44 191 3844737' _publ_contact_author_email A.E.Goeta@durham.ac.uk _publ_requested_journal 'Dalton Transactions' #====================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Insertion and cleavage reactions of closo-3,1,2-[Ta(NMe~2~)~3~(C~2~B~9~H~11~)] with nitriles, phenols and thiols; structural characterisation of N,N-dimethyl amidinate ligands ; loop_ _publ_author_name _publ_author_address 'Batsanov, Andrei S.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Broder, Charlotte K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Goeta, Andres E.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Howard, Judith A.K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Hughes, Andrew K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Johnson, Andrew L.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Malget, John M.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; 'Wade, K.' ; Department of Chemistry Durham University Durham DH1 3LE UK ; _publ_section_references ; Bruker (1998a). SMART-NT V5.0. Data Collection Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998b). SAINT-NT V5.0. Data Reduction Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998c). SHELXTL-NT. Version 5.1. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G.M. (1990) Acta Cryst. A46, 467-473 Sheldrick, G.M. (1998). SADABS. Empirical Absorption Correction Program. University of G\"ottingen, Germany. Sheldrick, G.M. (1997) SHELXL-97. Program for the Refinement of Crystal Structures. University of G\"ottingen, Germany. ; #================================================================= data_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H38 B9 N6 Ta' _chemical_formula_weight 568.74 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' 'Ta' 'Ta' -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3136(5) _cell_length_b 10.4888(6) _cell_length_c 13.2061(7) _cell_angle_alpha 78.3220(10) _cell_angle_beta 83.6740(10) _cell_angle_gamma 75.0130(10) _cell_volume 1218.12(12) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 980 _cell_measurement_theta_min 5.13 _cell_measurement_theta_max 23.91 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Yellow' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.551 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 564 _exptl_absorpt_coefficient_mu 4.525 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2647 _exptl_absorpt_correction_T_max 0.7730 _exptl_absorpt_process_details 'SHELXTL-NT V5.1 (Bruker, 1998c)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13888 _diffrn_reflns_av_R_equivalents 0.0621 _diffrn_reflns_av_sigmaI/netI 0.0507 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 27.55 _reflns_number_total 5565 _reflns_number_gt 5000 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998a)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998a)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998c)' _computing_publication_material 'SHELXTL-NT V5.1 (Bruker, 1998c)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment refU _refine_ls_extinction_method none _refine_ls_extinction_coef 'not refined' _refine_ls_number_reflns 5565 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0776 _refine_ls_wR_factor_gt 0.0745 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.644604(16) 0.610658(14) 0.229193(12) 0.02330(6) Uani 1 1 d . . . C1 C 0.7691(5) 0.4556(4) 0.0982(3) 0.0274(8) Uani 1 1 d . . . H1 H 0.7435 0.5285 0.0240 0.033 Uiso 1 1 calc R . . C2 C 0.8967(4) 0.4642(4) 0.1632(3) 0.0281(8) Uani 1 1 d . . . H2 H 0.9607 0.5428 0.1352 0.034 Uiso 1 1 calc R . . B3 B 0.8649(5) 0.4182(4) 0.2896(4) 0.0274(9) Uani 1 1 d . . . H3 H 0.9080 0.4576 0.3498 0.033 Uiso 1 1 calc R . . B4 B 0.6917(5) 0.3692(5) 0.3008(4) 0.0274(9) Uani 1 1 d . . . H4 H 0.6143 0.3708 0.3720 0.033 Uiso 1 1 calc R . . B5 B 0.6330(5) 0.3997(4) 0.1731(4) 0.0286(9) Uani 1 1 d . . . H5 H 0.5143 0.4258 0.1522 0.034 Uiso 1 1 calc R . . B6 B 0.7650(6) 0.2921(5) 0.1001(4) 0.0308(9) Uani 1 1 d . . . H6 H 0.7319 0.2531 0.0355 0.037 Uiso 1 1 calc R . . B7 B 0.9363(5) 0.3369(5) 0.0920(4) 0.0308(9) Uani 1 1 d . . . H7 H 1.0163 0.3286 0.0224 0.037 Uiso 1 1 calc R . . B8 B 0.9972(5) 0.3088(5) 0.2176(4) 0.0307(9) Uani 1 1 d . . . H8 H 1.1187 0.2807 0.2315 0.037 Uiso 1 1 calc R . . B9 B 0.8644(5) 0.2439(4) 0.3056(4) 0.0290(9) Uani 1 1 d . . . H9 H 0.8978 0.1710 0.3785 0.035 Uiso 1 1 calc R . . B10 B 0.7183(5) 0.2348(5) 0.2329(4) 0.0302(9) Uani 1 1 d . . . H10 H 0.6540 0.1559 0.2576 0.036 Uiso 1 1 calc R . . B11 B 0.9081(5) 0.1957(4) 0.1819(4) 0.0296(9) Uani 1 1 d . . . H11 H 0.9693 0.0912 0.1732 0.035 Uiso 1 1 calc R . . N10 N 0.6863(4) 0.7371(3) 0.1094(3) 0.0304(7) Uani 1 1 d . . . C10 C 0.7241(4) 0.8388(4) 0.0527(3) 0.0275(8) Uani 1 1 d . . . C11 C 0.8358(5) 0.9013(5) 0.0854(4) 0.0369(10) Uani 1 1 d . . . H11A H 0.8680 0.8539 0.1541 0.055 Uiso 1 1 calc R . . H11B H 0.7900 0.9959 0.0881 0.055 Uiso 1 1 calc R . . H11C H 0.9221 0.8947 0.0354 0.055 Uiso 1 1 calc R . . N11 N 0.6663(4) 0.8943(4) -0.0399(3) 0.0347(8) Uani 1 1 d . . . C12 C 0.5671(6) 0.8319(6) -0.0804(4) 0.0469(12) Uani 1 1 d . . . H12A H 0.5420 0.7602 -0.0268 0.070 Uiso 1 1 calc R . . H12B H 0.6169 0.7940 -0.1408 0.070 Uiso 1 1 calc R . . H12C H 0.4758 0.8995 -0.1009 0.070 Uiso 1 1 calc R . . C13 C 0.7005(6) 1.0118(5) -0.1075(4) 0.0472(13) Uani 1 1 d . . . H13A H 0.7537 1.0548 -0.0696 0.071 Uiso 1 1 calc R . . H13B H 0.6077 1.0753 -0.1305 0.071 Uiso 1 1 calc R . . H13C H 0.7630 0.9846 -0.1678 0.071 Uiso 1 1 calc R . . N20 N 0.4358(4) 0.6573(3) 0.2457(3) 0.0297(7) Uani 1 1 d . . . C20 C 0.2920(5) 0.6759(4) 0.2619(3) 0.0324(9) Uani 1 1 d . . . C21 C 0.2056(6) 0.6135(5) 0.2046(4) 0.0412(10) Uani 1 1 d . . . H21A H 0.2743 0.5595 0.1588 0.062 Uiso 1 1 calc R . . H21B H 0.1335 0.6843 0.1631 0.062 Uiso 1 1 calc R . . H21C H 0.1528 0.5559 0.2543 0.062 Uiso 1 1 calc R . . N21 N 0.2171(4) 0.7531(4) 0.3289(3) 0.0398(9) Uani 1 1 d . . . C22 C 0.2979(6) 0.8156(5) 0.3862(4) 0.0438(11) Uani 1 1 d . . . H22A H 0.3924 0.8238 0.3478 0.066 Uiso 1 1 calc R . . H22B H 0.3178 0.7599 0.4546 0.066 Uiso 1 1 calc R . . H22C H 0.2376 0.9049 0.3943 0.066 Uiso 1 1 calc R . . C23 C 0.0563(5) 0.7785(6) 0.3526(5) 0.0508(13) Uani 1 1 d . . . H23A H 0.0153 0.7215 0.3191 0.076 Uiso 1 1 calc R . . H23B H 0.0098 0.8730 0.3268 0.076 Uiso 1 1 calc R . . H23C H 0.0359 0.7579 0.4277 0.076 Uiso 1 1 calc R . . N30 N 0.6843(4) 0.6784(4) 0.3444(3) 0.0326(8) Uani 1 1 d . . . C30 C 0.7030(5) 0.6794(5) 0.4414(4) 0.0389(10) Uani 1 1 d . . . C31 C 0.7262(6) 0.5544(5) 0.5237(4) 0.0428(11) Uani 1 1 d . . . H31A H 0.7220 0.4777 0.4932 0.064 Uiso 1 1 calc R . . H31B H 0.6480 0.5665 0.5794 0.064 Uiso 1 1 calc R . . H31C H 0.8238 0.5377 0.5519 0.064 Uiso 1 1 calc R . . N31 N 0.7045(5) 0.7941(4) 0.4713(4) 0.0460(10) Uani 1 1 d . . . C32 C 0.7233(8) 0.7996(6) 0.5787(5) 0.0590(16) Uani 1 1 d . . . H32A H 0.7159 0.7143 0.6231 0.088 Uiso 1 1 calc R . . H32B H 0.6455 0.8728 0.6011 0.088 Uiso 1 1 calc R . . H32C H 0.8213 0.8154 0.5837 0.088 Uiso 1 1 calc R . . C33 C 0.6760(6) 0.9200(5) 0.3961(4) 0.0449(11) Uani 1 1 d . . . H33A H 0.6753 0.9006 0.3267 0.067 Uiso 1 1 calc R . . H33B H 0.7544 0.9666 0.3971 0.067 Uiso 1 1 calc R . . H33C H 0.5792 0.9771 0.4143 0.067 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta1 0.02466(9) 0.02141(9) 0.02297(9) -0.00180(6) 0.00046(6) -0.00660(6) C1 0.035(2) 0.0252(18) 0.0228(18) -0.0045(14) 0.0008(15) -0.0089(15) C2 0.0271(19) 0.0262(18) 0.031(2) -0.0081(16) 0.0046(16) -0.0076(15) B3 0.028(2) 0.0244(19) 0.028(2) -0.0037(16) -0.0029(17) -0.0019(16) B4 0.027(2) 0.028(2) 0.026(2) -0.0014(17) 0.0003(17) -0.0083(17) B5 0.026(2) 0.026(2) 0.034(2) -0.0048(18) -0.0013(18) -0.0075(17) B6 0.038(2) 0.027(2) 0.029(2) -0.0057(17) -0.0040(19) -0.0094(18) B7 0.033(2) 0.029(2) 0.029(2) -0.0053(18) 0.0008(18) -0.0053(18) B8 0.030(2) 0.029(2) 0.034(2) -0.0079(18) -0.0039(19) -0.0049(18) B9 0.031(2) 0.024(2) 0.028(2) 0.0011(17) 0.0005(18) -0.0053(17) B10 0.034(2) 0.025(2) 0.031(2) -0.0009(17) 0.0004(19) -0.0106(18) B11 0.036(2) 0.024(2) 0.029(2) -0.0034(17) -0.0015(19) -0.0099(18) N10 0.0374(18) 0.0255(16) 0.0270(17) -0.0022(13) 0.0058(14) -0.0104(14) C10 0.0245(18) 0.0217(17) 0.032(2) -0.0042(15) 0.0017(15) -0.0005(14) C11 0.033(2) 0.038(2) 0.044(3) -0.012(2) -0.0064(19) -0.0119(18) N11 0.0334(18) 0.0358(19) 0.0328(19) -0.0021(15) -0.0052(15) -0.0067(15) C12 0.038(2) 0.060(3) 0.044(3) -0.015(2) -0.008(2) -0.008(2) C13 0.047(3) 0.039(2) 0.042(3) 0.015(2) 0.001(2) -0.005(2) N20 0.0295(17) 0.0262(16) 0.0306(18) -0.0020(14) 0.0031(14) -0.0062(13) C20 0.031(2) 0.035(2) 0.028(2) 0.0037(17) -0.0024(16) -0.0095(17) C21 0.036(2) 0.053(3) 0.037(2) -0.005(2) -0.0060(19) -0.016(2) N21 0.0308(19) 0.044(2) 0.040(2) -0.0010(17) 0.0036(16) -0.0073(16) C22 0.046(3) 0.046(3) 0.040(3) -0.015(2) 0.007(2) -0.011(2) C23 0.032(2) 0.064(3) 0.051(3) -0.011(3) 0.007(2) -0.005(2) N30 0.0359(19) 0.0318(17) 0.0299(18) -0.0098(14) -0.0035(15) -0.0042(15) C30 0.033(2) 0.042(2) 0.040(3) -0.008(2) -0.0027(19) -0.0073(19) C31 0.049(3) 0.040(2) 0.035(2) -0.001(2) 0.000(2) -0.009(2) N31 0.055(3) 0.045(2) 0.040(2) -0.0120(18) -0.0061(19) -0.011(2) C32 0.074(4) 0.057(3) 0.045(3) -0.021(3) -0.019(3) 0.001(3) C33 0.049(3) 0.030(2) 0.054(3) -0.008(2) 0.002(2) -0.008(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N20 1.878(3) . ? Ta1 N30 1.912(4) . ? Ta1 N10 1.922(3) . ? Ta1 B4 2.460(4) . ? Ta1 B5 2.503(5) . ? Ta1 B3 2.547(4) . ? Ta1 C1 2.589(4) . ? Ta1 C2 2.619(4) . ? C1 C2 1.572(6) . ? C1 B5 1.674(6) . ? C1 B6 1.720(6) . ? C1 B7 1.730(6) . ? C1 H1 1.1200 . ? C2 B3 1.657(6) . ? C2 B8 1.712(6) . ? C2 B7 1.726(6) . ? C2 H2 1.1200 . ? B3 B8 1.786(7) . ? B3 B4 1.798(7) . ? B3 B9 1.798(6) . ? B3 H3 1.1200 . ? B4 B10 1.770(7) . ? B4 B5 1.772(7) . ? B4 B9 1.793(6) . ? B4 H4 1.1200 . ? B5 B10 1.766(6) . ? B5 B6 1.782(7) . ? B5 H5 1.1200 . ? B6 B7 1.763(7) . ? B6 B11 1.773(7) . ? B6 B10 1.779(7) . ? B6 H6 1.1200 . ? B7 B8 1.756(7) . ? B7 B11 1.759(7) . ? B7 H7 1.1200 . ? B8 B11 1.771(7) . ? B8 B9 1.772(7) . ? B8 H8 1.1200 . ? B9 B11 1.780(7) . ? B9 B10 1.781(7) . ? B9 H9 1.1200 . ? B10 B11 1.795(7) . ? B10 H10 1.1200 . ? B11 H11 1.1200 . ? N10 C10 1.279(5) . ? C10 N11 1.348(6) . ? C10 C11 1.505(6) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? N11 C13 1.454(6) . ? N11 C12 1.460(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? N20 C20 1.303(6) . ? C20 N21 1.336(6) . ? C20 C21 1.502(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? N21 C23 1.461(6) . ? N21 C22 1.467(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? N30 C30 1.314(6) . ? C30 N31 1.344(7) . ? C30 C31 1.509(7) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? N31 C32 1.462(7) . ? N31 C33 1.465(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? 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 N20 Ta1 N30 97.81(16) . . ? N20 Ta1 N10 103.12(15) . . ? N30 Ta1 N10 104.85(16) . . ? N20 Ta1 B4 99.55(15) . . ? N30 Ta1 B4 100.92(16) . . ? N10 Ta1 B4 142.69(15) . . ? N20 Ta1 B5 89.36(15) . . ? N30 Ta1 B5 142.72(16) . . ? N10 Ta1 B5 109.03(16) . . ? B4 Ta1 B5 41.83(16) . . ? N20 Ta1 B3 139.92(15) . . ? N30 Ta1 B3 83.01(15) . . ? N10 Ta1 B3 115.47(15) . . ? B4 Ta1 B3 42.04(15) . . ? B5 Ta1 B3 68.79(16) . . ? N20 Ta1 C1 118.30(15) . . ? N30 Ta1 C1 142.51(14) . . ? N10 Ta1 C1 77.88(14) . . ? B4 Ta1 C1 65.30(14) . . ? B5 Ta1 C1 38.34(14) . . ? B3 Ta1 C1 63.25(14) . . ? N20 Ta1 C2 152.15(15) . . ? N30 Ta1 C2 107.48(14) . . ? N10 Ta1 C2 81.83(14) . . ? B4 Ta1 C2 64.82(14) . . ? B5 Ta1 C2 63.45(14) . . ? B3 Ta1 C2 37.39(14) . . ? C1 Ta1 C2 35.13(13) . . ? C2 C1 B5 112.2(3) . . ? C2 C1 B6 111.8(3) . . ? B5 C1 B6 63.3(3) . . ? C2 C1 B7 62.8(3) . . ? B5 C1 B7 114.7(3) . . ? B6 C1 B7 61.5(3) . . ? C2 C1 Ta1 73.5(2) . . ? B5 C1 Ta1 68.0(2) . . ? B6 C1 Ta1 129.1(3) . . ? B7 C1 Ta1 133.8(3) . . ? C2 C1 H1 119.3 . . ? B5 C1 H1 120.5 . . ? B6 C1 H1 117.2 . . ? B7 C1 H1 114.0 . . ? Ta1 C1 H1 99.5 . . ? C1 C2 B3 113.0(3) . . ? C1 C2 B8 112.2(3) . . ? B3 C2 B8 64.0(3) . . ? C1 C2 B7 63.1(3) . . ? B3 C2 B7 115.7(3) . . ? B8 C2 B7 61.4(3) . . ? C1 C2 Ta1 71.4(2) . . ? B3 C2 Ta1 68.95(19) . . ? B8 C2 Ta1 129.8(3) . . ? B7 C2 Ta1 132.0(3) . . ? C1 C2 H2 119.8 . . ? B3 C2 H2 118.8 . . ? B8 C2 H2 116.4 . . ? B7 C2 H2 114.2 . . ? Ta1 C2 H2 100.5 . . ? C2 B3 B8 59.5(3) . . ? C2 B3 B4 104.1(3) . . ? B8 B3 B4 107.6(3) . . ? C2 B3 B9 104.2(3) . . ? B8 B3 B9 59.3(3) . . ? B4 B3 B9 59.8(3) . . ? C2 B3 Ta1 73.7(2) . . ? B8 B3 Ta1 130.1(3) . . ? B4 B3 Ta1 66.37(19) . . ? B9 B3 Ta1 123.8(3) . . ? C2 B3 H3 123.9 . . ? B8 B3 H3 117.4 . . ? B4 B3 H3 125.7 . . ? B9 B3 H3 121.4 . . ? Ta1 B3 H3 101.9 . . ? B10 B4 B5 59.8(3) . . ? B10 B4 B9 60.0(3) . . ? B5 B4 B9 107.2(3) . . ? B10 B4 B3 107.6(3) . . ? B5 B4 B3 106.1(3) . . ? B9 B4 B3 60.1(3) . . ? B10 B4 Ta1 128.0(3) . . ? B5 B4 Ta1 70.4(2) . . ? B9 B4 Ta1 129.1(3) . . ? B3 B4 Ta1 71.6(2) . . ? B10 B4 H4 118.8 . . ? B5 B4 H4 124.2 . . ? B9 B4 H4 118.5 . . ? B3 B4 H4 123.3 . . ? Ta1 B4 H4 100.4 . . ? C1 B5 B10 105.1(3) . . ? C1 B5 B4 104.5(3) . . ? B10 B5 B4 60.0(3) . . ? C1 B5 B6 59.6(3) . . ? B10 B5 B6 60.2(3) . . ? B4 B5 B6 108.6(3) . . ? C1 B5 Ta1 73.6(2) . . ? B10 B5 Ta1 125.7(3) . . ? B4 B5 Ta1 67.8(2) . . ? B6 B5 Ta1 130.9(3) . . ? C1 B5 H5 124.1 . . ? B10 B5 H5 120.4 . . ? B4 B5 H5 125.0 . . ? B6 B5 H5 116.9 . . ? Ta1 B5 H5 100.7 . . ? C1 B6 B7 59.5(3) . . ? C1 B6 B11 104.2(3) . . ? B7 B6 B11 59.7(3) . . ? C1 B6 B10 102.6(3) . . ? B7 B6 B10 108.0(3) . . ? B11 B6 B10 60.7(3) . . ? C1 B6 B5 57.1(2) . . ? B7 B6 B5 107.9(3) . . ? B11 B6 B5 108.1(3) . . ? B10 B6 B5 59.5(3) . . ? C1 B6 H6 125.9 . . ? B7 B6 H6 121.0 . . ? B11 B6 H6 122.1 . . ? B10 B6 H6 122.9 . . ? B5 B6 H6 122.0 . . ? C2 B7 C1 54.1(2) . . ? C2 B7 B8 58.9(3) . . ? C1 B7 B8 102.9(3) . . ? C2 B7 B11 104.3(3) . . ? C1 B7 B11 104.4(3) . . ? B8 B7 B11 60.5(3) . . ? C2 B7 B6 102.8(3) . . ? C1 B7 B6 59.0(3) . . ? B8 B7 B6 108.5(3) . . ? B11 B7 B6 60.5(3) . . ? C2 B7 H7 126.1 . . ? C1 B7 H7 126.0 . . ? B8 B7 H7 122.0 . . ? B11 B7 H7 122.5 . . ? B6 B7 H7 122.0 . . ? C2 B8 B7 59.7(3) . . ? C2 B8 B11 104.3(3) . . ? B7 B8 B11 59.8(3) . . ? C2 B8 B9 103.0(3) . . ? B7 B8 B9 108.2(3) . . ? B11 B8 B9 60.3(3) . . ? C2 B8 B3 56.5(2) . . ? B7 B8 B3 107.9(3) . . ? B11 B8 B3 108.7(3) . . ? B9 B8 B3 60.7(3) . . ? C2 B8 H8 126.0 . . ? B7 B8 H8 121.0 . . ? B11 B8 H8 122.0 . . ? B9 B8 H8 122.5 . . ? B3 B8 H8 121.6 . . ? B8 B9 B11 59.8(3) . . ? B8 B9 B10 107.9(3) . . ? B11 B9 B10 60.5(3) . . ? B8 B9 B4 108.4(3) . . ? B11 B9 B4 108.4(3) . . ? B10 B9 B4 59.4(3) . . ? B8 B9 B3 60.0(3) . . ? B11 B9 B3 107.8(3) . . ? B10 B9 B3 107.1(3) . . ? B4 B9 B3 60.1(3) . . ? B8 B9 H9 121.6 . . ? B11 B9 H9 121.4 . . ? B10 B9 H9 122.2 . . ? B4 B9 H9 121.5 . . ? B3 B9 H9 122.1 . . ? B5 B10 B4 60.1(3) . . ? B5 B10 B6 60.3(3) . . ? B4 B10 B6 108.8(3) . . ? B5 B10 B9 107.9(3) . . ? B4 B10 B9 60.6(3) . . ? B6 B10 B9 107.4(3) . . ? B5 B10 B11 107.9(3) . . ? B4 B10 B11 108.8(3) . . ? B6 B10 B11 59.5(3) . . ? B9 B10 B11 59.7(3) . . ? B5 B10 H10 121.7 . . ? B4 B10 H10 120.8 . . ? B6 B10 H10 121.8 . . ? B9 B10 H10 122.0 . . ? B11 B10 H10 121.8 . . ? B7 B11 B8 59.7(3) . . ? B7 B11 B6 59.9(3) . . ? B8 B11 B6 107.4(3) . . ? B7 B11 B9 107.7(3) . . ? B8 B11 B9 59.9(3) . . ? B6 B11 B9 107.7(3) . . ? B7 B11 B10 107.5(3) . . ? B8 B11 B10 107.3(3) . . ? B6 B11 B10 59.8(3) . . ? B9 B11 B10 59.8(3) . . ? B7 B11 H11 121.9 . . ? B8 B11 H11 122.2 . . ? B6 B11 H11 122.0 . . ? B9 B11 H11 121.8 . . ? B10 B11 H11 122.1 . . ? C10 N10 Ta1 161.3(3) . . ? N10 C10 N11 121.3(4) . . ? N10 C10 C11 121.7(4) . . ? N11 C10 C11 117.0(4) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 N11 C13 124.6(4) . . ? C10 N11 C12 119.8(4) . . ? C13 N11 C12 115.5(4) . . ? N11 C12 H12A 109.5 . . ? N11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N11 C13 H13A 109.5 . . ? N11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C20 N20 Ta1 173.7(3) . . ? N20 C20 N21 120.8(4) . . ? N20 C20 C21 121.0(4) . . ? N21 C20 C21 118.3(4) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 N21 C23 124.4(5) . . ? C20 N21 C22 119.7(4) . . ? C23 N21 C22 115.9(4) . . ? N21 C22 H22A 109.5 . . ? N21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N21 C23 H23A 109.5 . . ? N21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? N21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C30 N30 Ta1 157.7(4) . . ? N30 C30 N31 120.6(4) . . ? N30 C30 C31 122.7(4) . . ? N31 C30 C31 116.7(5) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 N31 C32 122.2(5) . . ? C30 N31 C33 119.4(4) . . ? C32 N31 C33 118.3(5) . . ? N31 C32 H32A 109.5 . . ? N31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N31 C33 H33A 109.5 . . ? N31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 N20 Ta1 C1 C2 -168.5(2) . . . . ? N30 Ta1 C1 C2 -5.7(3) . . . . ? N10 Ta1 C1 C2 93.0(2) . . . . ? B4 Ta1 C1 C2 -80.8(2) . . . . ? B5 Ta1 C1 C2 -123.0(3) . . . . ? B3 Ta1 C1 C2 -33.9(2) . . . . ? N20 Ta1 C1 B5 -45.5(3) . . . . ? N30 Ta1 C1 B5 117.3(3) . . . . ? N10 Ta1 C1 B5 -144.0(2) . . . . ? B4 Ta1 C1 B5 42.2(2) . . . . ? B3 Ta1 C1 B5 89.1(2) . . . . ? C2 Ta1 C1 B5 123.0(3) . . . . ? N20 Ta1 C1 B6 -63.5(4) . . . . ? N30 Ta1 C1 B6 99.3(4) . . . . ? N10 Ta1 C1 B6 -162.0(4) . . . . ? B4 Ta1 C1 B6 24.2(3) . . . . ? B5 Ta1 C1 B6 -18.0(3) . . . . ? B3 Ta1 C1 B6 71.0(3) . . . . ? C2 Ta1 C1 B6 104.9(4) . . . . ? N20 Ta1 C1 B7 -149.2(3) . . . . ? N30 Ta1 C1 B7 13.6(5) . . . . ? N10 Ta1 C1 B7 112.2(4) . . . . ? B4 Ta1 C1 B7 -61.6(4) . . . . ? B5 Ta1 C1 B7 -103.8(4) . . . . ? B3 Ta1 C1 B7 -14.7(3) . . . . ? C2 Ta1 C1 B7 19.2(3) . . . . ? B5 C1 C2 B3 -0.9(4) . . . . ? B6 C1 C2 B3 -69.8(4) . . . . ? B7 C1 C2 B3 -108.2(4) . . . . ? Ta1 C1 C2 B3 56.3(3) . . . . ? B5 C1 C2 B8 69.2(4) . . . . ? B6 C1 C2 B8 0.3(5) . . . . ? B7 C1 C2 B8 -38.1(3) . . . . ? Ta1 C1 C2 B8 126.4(3) . . . . ? B5 C1 C2 B7 107.3(4) . . . . ? B6 C1 C2 B7 38.4(3) . . . . ? Ta1 C1 C2 B7 164.5(2) . . . . ? B5 C1 C2 Ta1 -57.2(3) . . . . ? B6 C1 C2 Ta1 -126.1(3) . . . . ? B7 C1 C2 Ta1 -164.5(2) . . . . ? N20 Ta1 C2 C1 22.1(4) . . . . ? N30 Ta1 C2 C1 176.4(2) . . . . ? N10 Ta1 C2 C1 -80.5(2) . . . . ? B4 Ta1 C2 C1 82.3(2) . . . . ? B5 Ta1 C2 C1 35.6(2) . . . . ? B3 Ta1 C2 C1 124.9(3) . . . . ? N20 Ta1 C2 B3 -102.7(4) . . . . ? N30 Ta1 C2 B3 51.5(3) . . . . ? N10 Ta1 C2 B3 154.6(3) . . . . ? B4 Ta1 C2 B3 -42.6(2) . . . . ? B5 Ta1 C2 B3 -89.3(3) . . . . ? C1 Ta1 C2 B3 -124.9(3) . . . . ? N20 Ta1 C2 B8 -81.6(5) . . . . ? N30 Ta1 C2 B8 72.7(4) . . . . ? N10 Ta1 C2 B8 175.7(4) . . . . ? B4 Ta1 C2 B8 -21.4(3) . . . . ? B5 Ta1 C2 B8 -68.2(3) . . . . ? B3 Ta1 C2 B8 21.1(3) . . . . ? C1 Ta1 C2 B8 -103.7(4) . . . . ? N20 Ta1 C2 B7 3.4(5) . . . . ? N30 Ta1 C2 B7 157.7(3) . . . . ? N10 Ta1 C2 B7 -99.2(4) . . . . ? B4 Ta1 C2 B7 63.6(4) . . . . ? B5 Ta1 C2 B7 16.9(3) . . . . ? B3 Ta1 C2 B7 106.2(4) . . . . ? C1 Ta1 C2 B7 -18.7(3) . . . . ? C1 C2 B3 B8 104.4(4) . . . . ? B7 C2 B3 B8 34.4(3) . . . . ? Ta1 C2 B3 B8 162.1(3) . . . . ? C1 C2 B3 B4 2.1(4) . . . . ? B8 C2 B3 B4 -102.3(3) . . . . ? B7 C2 B3 B4 -67.9(4) . . . . ? Ta1 C2 B3 B4 59.7(2) . . . . ? C1 C2 B3 B9 63.9(4) . . . . ? B8 C2 B3 B9 -40.5(3) . . . . ? B7 C2 B3 B9 -6.1(4) . . . . ? Ta1 C2 B3 B9 121.6(3) . . . . ? C1 C2 B3 Ta1 -57.7(3) . . . . ? B8 C2 B3 Ta1 -162.1(3) . . . . ? B7 C2 B3 Ta1 -127.7(3) . . . . ? N20 Ta1 B3 C2 135.0(3) . . . . ? N30 Ta1 B3 C2 -131.2(2) . . . . ? N10 Ta1 B3 C2 -28.0(3) . . . . ? B4 Ta1 B3 C2 113.9(3) . . . . ? B5 Ta1 B3 C2 73.6(2) . . . . ? C1 Ta1 B3 C2 31.9(2) . . . . ? N20 Ta1 B3 B8 114.7(4) . . . . ? N30 Ta1 B3 B8 -151.5(4) . . . . ? N10 Ta1 B3 B8 -48.3(4) . . . . ? B4 Ta1 B3 B8 93.6(4) . . . . ? B5 Ta1 B3 B8 53.3(4) . . . . ? C1 Ta1 B3 B8 11.6(3) . . . . ? C2 Ta1 B3 B8 -20.3(3) . . . . ? N20 Ta1 B3 B4 21.1(3) . . . . ? N30 Ta1 B3 B4 114.9(2) . . . . ? N10 Ta1 B3 B4 -141.9(2) . . . . ? B5 Ta1 B3 B4 -40.3(2) . . . . ? C1 Ta1 B3 B4 -82.0(2) . . . . ? C2 Ta1 B3 B4 -113.9(3) . . . . ? N20 Ta1 B3 B9 38.6(4) . . . . ? N30 Ta1 B3 B9 132.4(3) . . . . ? N10 Ta1 B3 B9 -124.4(3) . . . . ? B4 Ta1 B3 B9 17.5(3) . . . . ? B5 Ta1 B3 B9 -22.7(3) . . . . ? C1 Ta1 B3 B9 -64.5(3) . . . . ? C2 Ta1 B3 B9 -96.4(4) . . . . ? C2 B3 B4 B10 60.3(4) . . . . ? B8 B3 B4 B10 -1.7(4) . . . . ? B9 B3 B4 B10 -38.1(3) . . . . ? Ta1 B3 B4 B10 125.1(3) . . . . ? C2 B3 B4 B5 -2.4(4) . . . . ? B8 B3 B4 B5 -64.4(4) . . . . ? B9 B3 B4 B5 -100.8(3) . . . . ? Ta1 B3 B4 B5 62.3(2) . . . . ? C2 B3 B4 B9 98.4(3) . . . . ? B8 B3 B4 B9 36.4(3) . . . . ? Ta1 B3 B4 B9 163.2(3) . . . . ? C2 B3 B4 Ta1 -64.8(2) . . . . ? B8 B3 B4 Ta1 -126.8(3) . . . . ? B9 B3 B4 Ta1 -163.2(3) . . . . ? N20 Ta1 B4 B10 95.3(4) . . . . ? N30 Ta1 B4 B10 -164.7(3) . . . . ? N10 Ta1 B4 B10 -31.6(5) . . . . ? B5 Ta1 B4 B10 17.1(3) . . . . ? B3 Ta1 B4 B10 -98.3(4) . . . . ? C1 Ta1 B4 B10 -21.5(3) . . . . ? C2 Ta1 B4 B10 -60.4(3) . . . . ? N20 Ta1 B4 B5 78.2(2) . . . . ? N30 Ta1 B4 B5 178.1(2) . . . . ? N10 Ta1 B4 B5 -48.7(3) . . . . ? B3 Ta1 B4 B5 -115.4(3) . . . . ? C1 Ta1 B4 B5 -38.7(2) . . . . ? C2 Ta1 B4 B5 -77.6(2) . . . . ? N20 Ta1 B4 B9 174.7(4) . . . . ? N30 Ta1 B4 B9 -85.3(4) . . . . ? N10 Ta1 B4 B9 47.8(5) . . . . ? B5 Ta1 B4 B9 96.5(4) . . . . ? B3 Ta1 B4 B9 -18.8(3) . . . . ? C1 Ta1 B4 B9 57.9(3) . . . . ? C2 Ta1 B4 B9 19.0(3) . . . . ? N20 Ta1 B4 B3 -166.4(2) . . . . ? N30 Ta1 B4 B3 -66.5(2) . . . . ? N10 Ta1 B4 B3 66.7(3) . . . . ? B5 Ta1 B4 B3 115.4(3) . . . . ? C1 Ta1 B4 B3 76.7(2) . . . . ? C2 Ta1 B4 B3 37.8(2) . . . . ? C2 C1 B5 B10 -63.1(4) . . . . ? B6 C1 B5 B10 40.9(3) . . . . ? B7 C1 B5 B10 6.1(5) . . . . ? Ta1 C1 B5 B10 -123.4(3) . . . . ? C2 C1 B5 B4 -0.8(4) . . . . ? B6 C1 B5 B4 103.3(3) . . . . ? B7 C1 B5 B4 68.4(4) . . . . ? Ta1 C1 B5 B4 -61.1(2) . . . . ? C2 C1 B5 B6 -104.1(4) . . . . ? B7 C1 B5 B6 -34.9(3) . . . . ? Ta1 C1 B5 B6 -164.4(3) . . . . ? C2 C1 B5 Ta1 60.3(3) . . . . ? B6 C1 B5 Ta1 164.4(3) . . . . ? B7 C1 B5 Ta1 129.5(3) . . . . ? B10 B4 B5 C1 -99.3(3) . . . . ? B9 B4 B5 C1 -61.0(4) . . . . ? B3 B4 B5 C1 2.0(4) . . . . ? Ta1 B4 B5 C1 65.1(2) . . . . ? B9 B4 B5 B10 38.3(3) . . . . ? B3 B4 B5 B10 101.3(3) . . . . ? Ta1 B4 B5 B10 164.4(3) . . . . ? B10 B4 B5 B6 -36.9(3) . . . . ? B9 B4 B5 B6 1.3(4) . . . . ? B3 B4 B5 B6 64.3(4) . . . . ? Ta1 B4 B5 B6 127.5(3) . . . . ? B10 B4 B5 Ta1 -164.4(3) . . . . ? B9 B4 B5 Ta1 -126.2(3) . . . . ? B3 B4 B5 Ta1 -63.1(2) . . . . ? N20 Ta1 B5 C1 141.1(2) . . . . ? N30 Ta1 B5 C1 -116.8(3) . . . . ? N10 Ta1 B5 C1 37.4(2) . . . . ? B4 Ta1 B5 C1 -113.8(3) . . . . ? B3 Ta1 B5 C1 -73.3(2) . . . . ? C2 Ta1 B5 C1 -32.7(2) . . . . ? N20 Ta1 B5 B10 -121.8(3) . . . . ? N30 Ta1 B5 B10 -19.7(5) . . . . ? N10 Ta1 B5 B10 134.5(3) . . . . ? B4 Ta1 B5 B10 -16.7(3) . . . . ? B3 Ta1 B5 B10 23.8(3) . . . . ? C1 Ta1 B5 B10 97.1(4) . . . . ? C2 Ta1 B5 B10 64.4(3) . . . . ? N20 Ta1 B5 B4 -105.1(2) . . . . ? N30 Ta1 B5 B4 -3.0(4) . . . . ? N10 Ta1 B5 B4 151.2(2) . . . . ? B3 Ta1 B5 B4 40.5(2) . . . . ? C1 Ta1 B5 B4 113.8(3) . . . . ? C2 Ta1 B5 B4 81.1(2) . . . . ? N20 Ta1 B5 B6 159.0(4) . . . . ? N30 Ta1 B5 B6 -98.9(4) . . . . ? N10 Ta1 B5 B6 55.3(4) . . . . ? B4 Ta1 B5 B6 -95.9(4) . . . . ? B3 Ta1 B5 B6 -55.4(4) . . . . ? C1 Ta1 B5 B6 17.9(3) . . . . ? C2 Ta1 B5 B6 -14.8(3) . . . . ? C2 C1 B6 B7 -39.0(3) . . . . ? B5 C1 B6 B7 -143.7(3) . . . . ? Ta1 C1 B6 B7 -125.0(4) . . . . ? C2 C1 B6 B11 2.1(4) . . . . ? B5 C1 B6 B11 -102.6(4) . . . . ? B7 C1 B6 B11 41.1(3) . . . . ? Ta1 C1 B6 B11 -83.9(4) . . . . ? C2 C1 B6 B10 64.7(4) . . . . ? B5 C1 B6 B10 -40.1(3) . . . . ? B7 C1 B6 B10 103.7(4) . . . . ? Ta1 C1 B6 B10 -21.3(5) . . . . ? C2 C1 B6 B5 104.7(4) . . . . ? B7 C1 B6 B5 143.7(3) . . . . ? Ta1 C1 B6 B5 18.8(3) . . . . ? B10 B5 B6 C1 -133.2(3) . . . . ? B4 B5 B6 C1 -96.3(3) . . . . ? Ta1 B5 B6 C1 -20.0(3) . . . . ? C1 B5 B6 B7 32.4(3) . . . . ? B10 B5 B6 B7 -100.8(4) . . . . ? B4 B5 B6 B7 -63.9(4) . . . . ? Ta1 B5 B6 B7 12.4(5) . . . . ? C1 B5 B6 B11 95.5(4) . . . . ? B10 B5 B6 B11 -37.7(3) . . . . ? B4 B5 B6 B11 -0.8(4) . . . . ? Ta1 B5 B6 B11 75.5(4) . . . . ? C1 B5 B6 B10 133.2(3) . . . . ? B4 B5 B6 B10 36.9(3) . . . . ? Ta1 B5 B6 B10 113.2(4) . . . . ? B3 C2 B7 C1 104.0(4) . . . . ? B8 C2 B7 C1 139.4(3) . . . . ? Ta1 C2 B7 C1 19.9(3) . . . . ? C1 C2 B7 B8 -139.4(3) . . . . ? B3 C2 B7 B8 -35.3(3) . . . . ? Ta1 C2 B7 B8 -119.4(4) . . . . ? C1 C2 B7 B11 -97.6(3) . . . . ? B3 C2 B7 B11 6.4(5) . . . . ? B8 C2 B7 B11 41.7(3) . . . . ? Ta1 C2 B7 B11 -77.7(4) . . . . ? C1 C2 B7 B6 -35.3(3) . . . . ? B3 C2 B7 B6 68.8(4) . . . . ? B8 C2 B7 B6 104.1(4) . . . . ? Ta1 C2 B7 B6 -15.3(5) . . . . ? B5 C1 B7 C2 -103.4(4) . . . . ? B6 C1 B7 C2 -139.0(3) . . . . ? Ta1 C1 B7 C2 -20.8(3) . . . . ? C2 C1 B7 B8 34.9(3) . . . . ? B5 C1 B7 B8 -68.5(4) . . . . ? B6 C1 B7 B8 -104.1(4) . . . . ? Ta1 C1 B7 B8 14.1(5) . . . . ? C2 C1 B7 B11 97.4(4) . . . . ? B5 C1 B7 B11 -6.0(5) . . . . ? B6 C1 B7 B11 -41.6(3) . . . . ? Ta1 C1 B7 B11 76.6(4) . . . . ? C2 C1 B7 B6 139.0(3) . . . . ? B5 C1 B7 B6 35.6(3) . . . . ? Ta1 C1 B7 B6 118.2(4) . . . . ? C1 B6 B7 C2 33.1(3) . . . . ? B11 B6 B7 C2 -99.3(3) . . . . ? B10 B6 B7 C2 -61.3(4) . . . . ? B5 B6 B7 C2 1.6(4) . . . . ? B11 B6 B7 C1 -132.4(3) . . . . ? B10 B6 B7 C1 -94.3(3) . . . . ? B5 B6 B7 C1 -31.5(3) . . . . ? C1 B6 B7 B8 94.2(3) . . . . ? B11 B6 B7 B8 -38.2(3) . . . . ? B10 B6 B7 B8 -0.1(4) . . . . ? B5 B6 B7 B8 62.8(4) . . . . ? C1 B6 B7 B11 132.4(3) . . . . ? B10 B6 B7 B11 38.0(3) . . . . ? B5 B6 B7 B11 100.9(4) . . . . ? C1 C2 B8 B7 38.8(3) . . . . ? B3 C2 B8 B7 144.6(4) . . . . ? Ta1 C2 B8 B7 122.6(4) . . . . ? C1 C2 B8 B11 -2.5(4) . . . . ? B3 C2 B8 B11 103.2(4) . . . . ? B7 C2 B8 B11 -41.4(3) . . . . ? Ta1 C2 B8 B11 81.2(4) . . . . ? C1 C2 B8 B9 -64.8(4) . . . . ? B3 C2 B8 B9 40.9(3) . . . . ? B7 C2 B8 B9 -103.6(4) . . . . ? Ta1 C2 B8 B9 19.0(5) . . . . ? C1 C2 B8 B3 -105.7(4) . . . . ? B7 C2 B8 B3 -144.6(4) . . . . ? Ta1 C2 B8 B3 -22.0(3) . . . . ? C1 B7 B8 C2 -32.8(3) . . . . ? B11 B7 B8 C2 -132.2(3) . . . . ? B6 B7 B8 C2 -94.1(3) . . . . ? C2 B7 B8 B11 132.2(3) . . . . ? C1 B7 B8 B11 99.4(3) . . . . ? B6 B7 B8 B11 38.1(3) . . . . ? C2 B7 B8 B9 94.8(3) . . . . ? C1 B7 B8 B9 62.0(4) . . . . ? B11 B7 B8 B9 -37.4(3) . . . . ? B6 B7 B8 B9 0.7(4) . . . . ? C2 B7 B8 B3 30.5(3) . . . . ? C1 B7 B8 B3 -2.2(4) . . . . ? B11 B7 B8 B3 -101.7(4) . . . . ? B6 B7 B8 B3 -63.5(4) . . . . ? B4 B3 B8 C2 96.3(3) . . . . ? B9 B3 B8 C2 132.9(3) . . . . ? Ta1 B3 B8 C2 22.7(3) . . . . ? C2 B3 B8 B7 -31.7(3) . . . . ? B4 B3 B8 B7 64.5(4) . . . . ? B9 B3 B8 B7 101.2(4) . . . . ? Ta1 B3 B8 B7 -9.0(5) . . . . ? C2 B3 B8 B11 -95.1(4) . . . . ? B4 B3 B8 B11 1.2(4) . . . . ? B9 B3 B8 B11 37.8(3) . . . . ? Ta1 B3 B8 B11 -72.4(4) . . . . ? C2 B3 B8 B9 -132.9(3) . . . . ? B4 B3 B8 B9 -36.7(3) . . . . ? Ta1 B3 B8 B9 -110.2(4) . . . . ? C2 B8 B9 B11 99.2(3) . . . . ? B7 B8 B9 B11 37.2(3) . . . . ? B3 B8 B9 B11 138.0(3) . . . . ? C2 B8 B9 B10 61.0(4) . . . . ? B7 B8 B9 B10 -1.0(4) . . . . ? B11 B8 B9 B10 -38.2(3) . . . . ? B3 B8 B9 B10 99.8(3) . . . . ? C2 B8 B9 B4 -1.8(4) . . . . ? B7 B8 B9 B4 -63.8(4) . . . . ? B11 B8 B9 B4 -101.1(4) . . . . ? B3 B8 B9 B4 37.0(3) . . . . ? C2 B8 B9 B3 -38.8(3) . . . . ? B7 B8 B9 B3 -100.8(3) . . . . ? B11 B8 B9 B3 -138.0(3) . . . . ? B10 B4 B9 B8 100.3(4) . . . . ? B5 B4 B9 B8 62.1(4) . . . . ? B3 B4 B9 B8 -37.0(3) . . . . ? Ta1 B4 B9 B8 -16.3(5) . . . . ? B10 B4 B9 B11 36.9(3) . . . . ? B5 B4 B9 B11 -1.3(4) . . . . ? B3 B4 B9 B11 -100.4(3) . . . . ? Ta1 B4 B9 B11 -79.7(4) . . . . ? B5 B4 B9 B10 -38.2(3) . . . . ? B3 B4 B9 B10 -137.2(3) . . . . ? Ta1 B4 B9 B10 -116.5(4) . . . . ? B10 B4 B9 B3 137.2(3) . . . . ? B5 B4 B9 B3 99.1(3) . . . . ? Ta1 B4 B9 B3 20.7(3) . . . . ? C2 B3 B9 B8 40.6(3) . . . . ? B4 B3 B9 B8 138.8(3) . . . . ? Ta1 B3 B9 B8 120.2(3) . . . . ? C2 B3 B9 B11 3.2(4) . . . . ? B8 B3 B9 B11 -37.4(3) . . . . ? B4 B3 B9 B11 101.4(4) . . . . ? Ta1 B3 B9 B11 82.8(4) . . . . ? C2 B3 B9 B10 -60.6(4) . . . . ? B8 B3 B9 B10 -101.1(4) . . . . ? B4 B3 B9 B10 37.7(3) . . . . ? Ta1 B3 B9 B10 19.1(4) . . . . ? C2 B3 B9 B4 -98.2(3) . . . . ? B8 B3 B9 B4 -138.8(3) . . . . ? Ta1 B3 B9 B4 -18.6(3) . . . . ? C1 B5 B10 B4 98.3(3) . . . . ? B6 B5 B10 B4 139.0(3) . . . . ? Ta1 B5 B10 B4 17.8(3) . . . . ? C1 B5 B10 B6 -40.7(3) . . . . ? B4 B5 B10 B6 -139.0(3) . . . . ? Ta1 B5 B10 B6 -121.1(4) . . . . ? C1 B5 B10 B9 59.6(4) . . . . ? B4 B5 B10 B9 -38.7(3) . . . . ? B6 B5 B10 B9 100.2(4) . . . . ? Ta1 B5 B10 B9 -20.9(5) . . . . ? C1 B5 B10 B11 -3.5(4) . . . . ? B4 B5 B10 B11 -101.8(4) . . . . ? B6 B5 B10 B11 37.1(3) . . . . ? Ta1 B5 B10 B11 -84.0(4) . . . . ? B9 B4 B10 B5 -136.9(3) . . . . ? B3 B4 B10 B5 -98.8(3) . . . . ? Ta1 B4 B10 B5 -18.7(3) . . . . ? B5 B4 B10 B6 37.1(3) . . . . ? B9 B4 B10 B6 -99.8(4) . . . . ? B3 B4 B10 B6 -61.7(4) . . . . ? Ta1 B4 B10 B6 18.3(5) . . . . ? B5 B4 B10 B9 136.9(3) . . . . ? B3 B4 B10 B9 38.1(3) . . . . ? Ta1 B4 B10 B9 118.2(4) . . . . ? B5 B4 B10 B11 100.3(3) . . . . ? B9 B4 B10 B11 -36.6(3) . . . . ? B3 B4 B10 B11 1.5(4) . . . . ? Ta1 B4 B10 B11 81.6(4) . . . . ? C1 B6 B10 B5 38.8(3) . . . . ? B7 B6 B10 B5 100.6(4) . . . . ? B11 B6 B10 B5 138.2(3) . . . . ? C1 B6 B10 B4 1.9(4) . . . . ? B7 B6 B10 B4 63.6(4) . . . . ? B11 B6 B10 B4 101.2(4) . . . . ? B5 B6 B10 B4 -37.0(3) . . . . ? C1 B6 B10 B9 -62.3(4) . . . . ? B7 B6 B10 B9 -0.5(4) . . . . ? B11 B6 B10 B9 37.1(3) . . . . ? B5 B6 B10 B9 -101.1(3) . . . . ? C1 B6 B10 B11 -99.3(3) . . . . ? B7 B6 B10 B11 -37.6(3) . . . . ? B5 B6 B10 B11 -138.2(3) . . . . ? B8 B9 B10 B5 -62.7(4) . . . . ? B11 B9 B10 B5 -100.6(3) . . . . ? B4 B9 B10 B5 38.5(3) . . . . ? B3 B9 B10 B5 0.5(4) . . . . ? B8 B9 B10 B4 -101.2(3) . . . . ? B11 B9 B10 B4 -139.2(3) . . . . ? B3 B9 B10 B4 -38.0(3) . . . . ? B8 B9 B10 B6 0.9(4) . . . . ? B11 B9 B10 B6 -37.0(3) . . . . ? B4 B9 B10 B6 102.2(3) . . . . ? B3 B9 B10 B6 64.2(4) . . . . ? B8 B9 B10 B11 37.9(3) . . . . ? B4 B9 B10 B11 139.2(3) . . . . ? B3 B9 B10 B11 101.2(3) . . . . ? C2 B7 B11 B8 -40.9(3) . . . . ? C1 B7 B11 B8 -96.9(3) . . . . ? B6 B7 B11 B8 -137.7(3) . . . . ? C2 B7 B11 B6 96.8(3) . . . . ? C1 B7 B11 B6 40.8(3) . . . . ? B8 B7 B11 B6 137.7(3) . . . . ? C2 B7 B11 B9 -3.7(4) . . . . ? C1 B7 B11 B9 -59.7(4) . . . . ? B8 B7 B11 B9 37.1(3) . . . . ? B6 B7 B11 B9 -100.6(4) . . . . ? C2 B7 B11 B10 59.3(4) . . . . ? C1 B7 B11 B10 3.3(4) . . . . ? B8 B7 B11 B10 100.2(4) . . . . ? B6 B7 B11 B10 -37.5(3) . . . . ? C2 B8 B11 B7 41.3(3) . . . . ? B9 B8 B11 B7 138.3(3) . . . . ? B3 B8 B11 B7 100.3(4) . . . . ? C2 B8 B11 B6 3.7(4) . . . . ? B7 B8 B11 B6 -37.6(3) . . . . ? B9 B8 B11 B6 100.7(4) . . . . ? B3 B8 B11 B6 62.7(4) . . . . ? C2 B8 B11 B9 -97.0(3) . . . . ? B7 B8 B11 B9 -138.3(3) . . . . ? B3 B8 B11 B9 -38.0(3) . . . . ? C2 B8 B11 B10 -59.3(4) . . . . ? B7 B8 B11 B10 -100.6(4) . . . . ? B9 B8 B11 B10 37.8(3) . . . . ? B3 B8 B11 B10 -0.2(4) . . . . ? C1 B6 B11 B7 -41.1(3) . . . . ? B10 B6 B11 B7 -137.8(3) . . . . ? B5 B6 B11 B7 -100.6(4) . . . . ? C1 B6 B11 B8 -3.6(4) . . . . ? B7 B6 B11 B8 37.5(3) . . . . ? B10 B6 B11 B8 -100.3(4) . . . . ? B5 B6 B11 B8 -63.1(4) . . . . ? C1 B6 B11 B9 59.5(4) . . . . ? B7 B6 B11 B9 100.6(4) . . . . ? B10 B6 B11 B9 -37.2(3) . . . . ? B5 B6 B11 B9 0.0(4) . . . . ? C1 B6 B11 B10 96.7(3) . . . . ? B7 B6 B11 B10 137.8(3) . . . . ? B5 B6 B11 B10 37.2(3) . . . . ? B8 B9 B11 B7 -37.0(3) . . . . ? B10 B9 B11 B7 100.4(4) . . . . ? B4 B9 B11 B7 64.0(4) . . . . ? B3 B9 B11 B7 0.4(4) . . . . ? B10 B9 B11 B8 137.4(3) . . . . ? B4 B9 B11 B8 101.0(3) . . . . ? B3 B9 B11 B8 37.5(3) . . . . ? B8 B9 B11 B6 -100.2(3) . . . . ? B10 B9 B11 B6 37.2(3) . . . . ? B4 B9 B11 B6 0.8(4) . . . . ? B3 B9 B11 B6 -62.8(4) . . . . ? B8 B9 B11 B10 -137.4(3) . . . . ? B4 B9 B11 B10 -36.4(3) . . . . ? B3 B9 B11 B10 -100.0(3) . . . . ? B5 B10 B11 B7 0.1(5) . . . . ? B4 B10 B11 B7 -63.6(4) . . . . ? B6 B10 B11 B7 37.6(3) . . . . ? B9 B10 B11 B7 -100.6(4) . . . . ? B5 B10 B11 B8 62.9(4) . . . . ? B4 B10 B11 B8 -0.8(4) . . . . ? B6 B10 B11 B8 100.4(4) . . . . ? B9 B10 B11 B8 -37.8(3) . . . . ? B5 B10 B11 B6 -37.5(3) . . . . ? B4 B10 B11 B6 -101.2(4) . . . . ? B9 B10 B11 B6 -138.2(3) . . . . ? B5 B10 B11 B9 100.7(4) . . . . ? B4 B10 B11 B9 37.0(3) . . . . ? B6 B10 B11 B9 138.2(3) . . . . ? N20 Ta1 N10 C10 102.3(10) . . . . ? N30 Ta1 N10 C10 0.4(10) . . . . ? B4 Ta1 N10 C10 -131.7(9) . . . . ? B5 Ta1 N10 C10 -163.7(10) . . . . ? B3 Ta1 N10 C10 -88.8(10) . . . . ? C1 Ta1 N10 C10 -141.1(10) . . . . ? C2 Ta1 N10 C10 -105.6(10) . . . . ? Ta1 N10 C10 N11 -151.1(8) . . . . ? Ta1 N10 C10 C11 29.4(12) . . . . ? N10 C10 N11 C13 178.3(4) . . . . ? C11 C10 N11 C13 -2.3(6) . . . . ? N10 C10 N11 C12 -4.7(6) . . . . ? C11 C10 N11 C12 174.8(4) . . . . ? N30 Ta1 N20 C20 -100(3) . . . . ? N10 Ta1 N20 C20 153(3) . . . . ? B4 Ta1 N20 C20 3(3) . . . . ? B5 Ta1 N20 C20 44(3) . . . . ? B3 Ta1 N20 C20 -11(3) . . . . ? C1 Ta1 N20 C20 70(3) . . . . ? C2 Ta1 N20 C20 56(3) . . . . ? Ta1 N20 C20 N21 112(3) . . . . ? Ta1 N20 C20 C21 -69(3) . . . . ? N20 C20 N21 C23 -179.4(4) . . . . ? C21 C20 N21 C23 1.7(7) . . . . ? N20 C20 N21 C22 -1.1(6) . . . . ? C21 C20 N21 C22 -180.0(4) . . . . ? N20 Ta1 N30 C30 82.1(9) . . . . ? N10 Ta1 N30 C30 -172.1(8) . . . . ? B4 Ta1 N30 C30 -19.3(9) . . . . ? B5 Ta1 N30 C30 -17.2(10) . . . . ? B3 Ta1 N30 C30 -57.5(9) . . . . ? C1 Ta1 N30 C30 -82.7(9) . . . . ? C2 Ta1 N30 C30 -86.1(9) . . . . ? Ta1 N30 C30 N31 -165.8(6) . . . . ? Ta1 N30 C30 C31 15.2(12) . . . . ? N30 C30 N31 C32 179.3(5) . . . . ? C31 C30 N31 C32 -1.7(7) . . . . ? N30 C30 N31 C33 3.7(7) . . . . ? C31 C30 N31 C33 -177.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.935 _refine_diff_density_min -1.055 _refine_diff_density_rms 0.137 #===END data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H44 B9 F3 N6 Ta' _chemical_formula_weight 847.97 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P2(1)/c' 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' _cell_length_a 13.104(3) _cell_length_b 18.420(4) _cell_length_c 15.495(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.976(4) _cell_angle_gamma 90.00 _cell_volume 3739.6(15) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 870 _cell_measurement_theta_min 13.70 _cell_measurement_theta_max 21.97 _exptl_crystal_description 'irregular shape' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1692 _exptl_absorpt_coefficient_mu 2.987 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.426 _exptl_absorpt_correction_T_max 0.647 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 42691 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0183 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 28.30 _reflns_number_total 9287 _reflns_number_gt 8380 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998a)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998a)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998c)' _computing_publication_material 'SHELXTL-NT V5.1 (Bruker, 1998c)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+2.4514P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9287 _refine_ls_number_parameters 504 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0184 _refine_ls_wR_factor_ref 0.0466 _refine_ls_wR_factor_gt 0.0445 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta1 0.01555(4) 0.01436(4) 0.01899(4) 0.00123(2) -0.00058(3) -0.00037(3) B1 0.0325(12) 0.0244(10) 0.0215(10) -0.0016(8) 0.0006(9) 0.0012(9) B2 0.0263(11) 0.0234(10) 0.0220(10) -0.0011(8) 0.0040(8) 0.0026(8) B3 0.0320(12) 0.0216(10) 0.0194(10) 0.0016(8) -0.0010(9) 0.0003(9) B4 0.0295(12) 0.0262(11) 0.0230(10) -0.0022(8) -0.0055(9) 0.0003(9) B5 0.0340(13) 0.0188(10) 0.0252(11) -0.0013(8) -0.0001(9) -0.0036(9) B6 0.0317(12) 0.0192(10) 0.0231(10) -0.0007(8) 0.0007(9) 0.0057(9) C7 0.0188(9) 0.0196(9) 0.0202(8) 0.0002(7) -0.0013(7) 0.0036(7) C8 0.0196(9) 0.0164(8) 0.0204(8) 0.0020(6) 0.0001(7) -0.0010(7) B9 0.0229(11) 0.0225(10) 0.0206(10) 0.0022(8) -0.0028(8) 0.0020(8) B10 0.0223(11) 0.0207(10) 0.0253(11) -0.0011(8) -0.0025(8) -0.0034(8) B11 0.0249(11) 0.0177(9) 0.0208(10) 0.0010(7) 0.0008(8) 0.0006(8) N1 0.0232(8) 0.0199(8) 0.0264(8) 0.0004(6) 0.0026(6) -0.0024(6) C10 0.0223(9) 0.0227(9) 0.0206(9) -0.0005(7) 0.0002(7) -0.0042(7) C11 0.0226(9) 0.0247(9) 0.0188(8) 0.0020(7) 0.0018(7) -0.0013(7) C12 0.0282(10) 0.0235(9) 0.0265(10) 0.0024(7) 0.0033(8) -0.0001(8) C13 0.0406(13) 0.0232(10) 0.0353(11) 0.0013(8) 0.0074(10) 0.0026(9) C14 0.0387(13) 0.0319(11) 0.0344(12) 0.0057(9) 0.0098(10) 0.0134(10) F14 0.0529(10) 0.0422(9) 0.0663(11) 0.0056(7) 0.0166(8) 0.0233(7) C15 0.0239(10) 0.0453(13) 0.0335(11) 0.0070(10) 0.0036(9) 0.0048(9) C16 0.0271(11) 0.0342(11) 0.0242(10) 0.0022(8) 0.0018(8) -0.0040(8) N2 0.0373(10) 0.0212(8) 0.0333(9) 0.0005(7) 0.0144(8) -0.0047(7) C17 0.0312(11) 0.0282(10) 0.0272(10) 0.0055(8) 0.0050(8) -0.0073(8) C18 0.0542(16) 0.0199(10) 0.0576(16) -0.0018(10) 0.0251(13) -0.0033(10) N3 0.0210(8) 0.0202(8) 0.0217(8) 0.0007(6) -0.0015(6) -0.0008(6) C20 0.0194(9) 0.0157(8) 0.0223(9) -0.0023(6) -0.0004(7) 0.0027(6) C21 0.0186(9) 0.0202(8) 0.0207(9) -0.0030(7) -0.0014(7) -0.0013(7) C22 0.0268(11) 0.0301(11) 0.0354(11) 0.0070(9) 0.0052(9) 0.0074(8) C23 0.0332(12) 0.0343(12) 0.0365(12) 0.0123(9) 0.0014(9) -0.0016(9) C24 0.0219(10) 0.0433(12) 0.0233(10) 0.0017(8) 0.0006(8) -0.0105(9) F24 0.0281(7) 0.0674(10) 0.0359(7) 0.0106(7) 0.0060(6) -0.0131(7) C25 0.0228(11) 0.0369(12) 0.0486(14) -0.0019(10) 0.0089(10) 0.0022(9) C26 0.0239(10) 0.0231(10) 0.0435(12) 0.0022(9) 0.0059(9) 0.0034(8) N4 0.0216(8) 0.0252(8) 0.0209(8) -0.0027(6) 0.0003(6) -0.0020(6) C27 0.0240(10) 0.0379(11) 0.0241(10) -0.0085(8) -0.0043(8) -0.0012(8) C28 0.0286(11) 0.0321(11) 0.0210(9) -0.0030(8) 0.0040(8) -0.0008(8) N5 0.0239(8) 0.0199(7) 0.0248(8) -0.0001(6) -0.0045(6) 0.0020(6) C30 0.0194(9) 0.0195(8) 0.0181(8) -0.0015(6) 0.0010(7) 0.0026(7) C31 0.0162(8) 0.0175(8) 0.0247(9) -0.0021(7) 0.0007(7) 0.0026(6) C32 0.0220(10) 0.0248(9) 0.0262(10) -0.0016(7) -0.0014(8) 0.0031(7) C33 0.0216(10) 0.0278(10) 0.0334(11) -0.0093(8) -0.0033(8) 0.0005(8) C34 0.0219(10) 0.0228(10) 0.0434(12) -0.0076(8) 0.0065(9) -0.0035(8) F34 0.0399(8) 0.0314(7) 0.0577(9) -0.0101(6) 0.0092(7) -0.0169(6) C35 0.0297(11) 0.0256(10) 0.0322(11) 0.0017(8) 0.0078(9) -0.0017(8) C36 0.0240(10) 0.0225(9) 0.0250(9) -0.0019(7) 0.0017(8) -0.0004(7) N6 0.0189(8) 0.0185(7) 0.0292(8) 0.0017(6) -0.0016(6) 0.0004(6) C37 0.0201(10) 0.0232(9) 0.0401(12) 0.0003(8) -0.0029(8) 0.0051(8) C38 0.0243(10) 0.0248(10) 0.0341(11) 0.0027(8) -0.0021(8) -0.0044(8) C40 0.0492(15) 0.0359(12) 0.0341(12) 0.0010(10) 0.0144(11) -0.0117(11) C41 0.0384(13) 0.0416(13) 0.0374(12) 0.0064(10) 0.0021(10) -0.0181(10) C42 0.0544(16) 0.0377(12) 0.0253(11) -0.0021(9) 0.0035(10) -0.0222(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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_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_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 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.940 _refine_diff_density_min -0.848 _refine_diff_density_rms 0.069 #===END data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H35 B9 Cl5 F2 N4 Ta' _chemical_formula_weight 849.03 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.122(2) _cell_length_b 12.074(2) _cell_length_c 15.206(3) _cell_angle_alpha 90.21(1) _cell_angle_beta 105.49(1) _cell_angle_gamma 104.14(1) _cell_volume 1732.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 574 _cell_measurement_theta_min 13.64 _cell_measurement_theta_max 19.92 _exptl_crystal_description 'block' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 3.592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.307 _exptl_absorpt_correction_T_max 0.381 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; The value of mu*t used in the absorption correction was 1.4 ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 22150 _diffrn_reflns_av_R_equivalents 0.0221 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.39 _diffrn_reflns_theta_max 30.38 _reflns_number_total 9387 _reflns_number_gt 8767 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998)' _computing_publication_material 'SHELXTL-NT V5.1 (Bruker, 1998)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+3.8816P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9387 _refine_ls_number_parameters 396 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0900 _refine_ls_wR_factor_gt 0.0871 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta1 0.01898(7) 0.01555(7) 0.01994(7) 0.00186(4) 0.00559(5) 0.00660(5) Cl1 0.0391(5) 0.0314(4) 0.0217(4) 0.0004(3) 0.0111(3) 0.0043(4) B1 0.0286(19) 0.0214(17) 0.0306(19) 0.0032(14) 0.0124(15) 0.0040(14) B2 0.035(2) 0.0196(17) 0.031(2) -0.0028(14) 0.0100(16) 0.0025(15) B3 0.0280(18) 0.0194(17) 0.034(2) 0.0089(15) 0.0107(16) 0.0084(14) B4 0.039(2) 0.0209(17) 0.0258(18) 0.0039(14) 0.0106(16) 0.0058(16) B5 0.032(2) 0.0260(19) 0.044(2) 0.0093(17) 0.0210(19) 0.0108(16) B6 0.0209(17) 0.027(2) 0.039(2) 0.0069(17) 0.0036(16) 0.0020(15) C7 0.0278(16) 0.0210(15) 0.0233(16) 0.0003(12) 0.0048(13) 0.0027(13) C8 0.0248(15) 0.0195(14) 0.0289(16) 0.0012(12) 0.0105(13) 0.0106(12) B9 0.0239(17) 0.0211(17) 0.0279(18) 0.0043(14) 0.0042(14) 0.0055(14) B10 0.035(2) 0.0223(17) 0.0259(18) 0.0017(14) 0.0152(16) 0.0099(15) B11 0.0207(16) 0.0234(18) 0.037(2) 0.0068(15) 0.0082(15) 0.0088(14) N1 0.0233(13) 0.0229(13) 0.0246(14) 0.0030(11) 0.0065(11) 0.0070(11) C10 0.0245(15) 0.0188(14) 0.0258(15) 0.0057(12) 0.0091(12) 0.0071(12) C11 0.0220(16) 0.0359(19) 0.0267(17) 0.0007(14) 0.0066(13) 0.0041(14) C12 0.041(2) 0.039(2) 0.045(2) -0.0078(19) 0.0175(19) 0.0076(18) C13 0.055(3) 0.062(4) 0.059(3) -0.028(3) 0.026(3) -0.003(3) C14 0.046(3) 0.107(6) 0.035(3) -0.024(3) 0.019(2) -0.012(3) F1 0.088(3) 0.155(5) 0.046(2) -0.047(3) 0.032(2) -0.023(3) C15 0.049(3) 0.117(6) 0.026(2) 0.009(3) 0.005(2) 0.007(3) C16 0.040(2) 0.066(3) 0.032(2) 0.014(2) 0.0059(18) 0.009(2) N2 0.0218(13) 0.0292(15) 0.0275(14) -0.0002(12) 0.0049(11) 0.0092(12) C17 0.0192(16) 0.040(2) 0.040(2) -0.0010(17) 0.0056(14) 0.0090(15) C18 0.0308(19) 0.042(2) 0.0319(19) -0.0055(16) 0.0095(15) 0.0102(16) N3 0.0275(14) 0.0197(13) 0.0258(14) 0.0044(10) 0.0086(11) 0.0090(11) C20 0.0217(14) 0.0195(14) 0.0271(16) 0.0033(12) 0.0077(12) 0.0057(12) C21 0.0249(15) 0.0190(15) 0.0296(17) 0.0046(12) 0.0078(13) 0.0088(12) C22 0.0310(19) 0.0301(19) 0.039(2) 0.0120(16) 0.0036(16) -0.0001(15) C23 0.038(2) 0.034(2) 0.043(2) 0.0201(18) 0.0056(18) 0.0010(17) C24 0.038(2) 0.033(2) 0.0315(19) 0.0129(16) 0.0061(16) 0.0135(16) F2 0.0524(17) 0.0471(16) 0.0383(14) 0.0193(12) -0.0022(12) 0.0094(13) C25 0.035(2) 0.0282(19) 0.040(2) 0.0058(16) -0.0021(17) 0.0013(16) C26 0.0346(19) 0.0227(17) 0.036(2) 0.0082(14) 0.0037(16) 0.0010(14) N4 0.0344(16) 0.0208(14) 0.0290(15) 0.0026(11) 0.0087(12) 0.0117(12) C27 0.050(2) 0.0274(19) 0.044(2) -0.0008(16) 0.0158(19) 0.0207(18) C28 0.050(2) 0.0277(18) 0.0272(18) 0.0003(14) 0.0067(16) 0.0143(17) C30 0.066(4) 0.073(4) 0.036(2) 0.005(2) 0.010(2) 0.033(3) Cl2 0.0966(17) 0.315(5) 0.0605(12) 0.0303(19) 0.0108(11) 0.123(3) Cl3 0.1154(16) 0.0669(11) 0.0561(9) 0.0146(8) -0.0033(10) -0.0071(10) C31 0.038(2) 0.053(3) 0.069(3) 0.012(3) 0.023(2) 0.019(2) Cl4 0.0603(8) 0.0488(7) 0.0755(10) 0.0110(7) 0.0213(7) 0.0094(6) Cl5 0.0418(6) 0.0491(7) 0.0604(7) 0.0071(5) 0.0196(5) 0.0140(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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_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_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) . . . . ? _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 30.38 _diffrn_measured_fraction_theta_full 0.897 _refine_diff_density_max 2.892 _refine_diff_density_min -2.243 _refine_diff_density_rms 0.155 #===END data_7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H38 B9 O3 Ta' _chemical_formula_weight 676.80 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P2(1)/c' 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' _cell_length_a 18.732(3) _cell_length_b 19.920(3) _cell_length_c 15.986(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.108(4) _cell_angle_gamma 90.00 _cell_volume 5941.4(17) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 673 _cell_measurement_theta_min 13.69 _cell_measurement_theta_max 21.25 _exptl_crystal_description 'irregular prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2688 _exptl_absorpt_coefficient_mu 3.727 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.252 _exptl_absorpt_correction_T_max 0.608 _exptl_absorpt_process_details 'SHELXTL-NT V5.1 (Bruker, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method /w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 71190 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.09 _diffrn_reflns_theta_max 30.50 _reflns_number_total 16897 _reflns_number_gt 12834 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998)' _computing_publication_material 'SHELXTL-NT V5.1 (Bruker, 1998c)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+6.8731P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16897 _refine_ls_number_parameters 715 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0240 _refine_ls_wR_factor_ref 0.0575 _refine_ls_wR_factor_gt 0.0510 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 0.496583(6) 0.632099(5) 0.231781(7) 0.02172(3) Uani 1 1 d . . . B1 B 0.6593(2) 0.78892(18) 0.2785(3) 0.0414(9) Uani 1 1 d . . . H1 H 0.7008 0.8289 0.2925 0.050 Uiso 1 1 calc R . . B2 B 0.5941(2) 0.79454(19) 0.1915(3) 0.0497(11) Uani 1 1 d . . . H2 H 0.5915 0.8376 0.1463 0.060 Uiso 1 1 calc R . . B3 B 0.5682(2) 0.80181(18) 0.2953(3) 0.0458(10) Uani 1 1 d . . . H3 H 0.5485 0.8506 0.3195 0.055 Uiso 1 1 calc R . . B4 B 0.62073(18) 0.74505(17) 0.3604(2) 0.0350(7) Uani 1 1 d . . . H4 H 0.6365 0.7559 0.4283 0.042 Uiso 1 1 calc R . . B5 B 0.67867(17) 0.70264(16) 0.2953(2) 0.0307(7) Uani 1 1 d . . . H5 H 0.7334 0.6849 0.3196 0.037 Uiso 1 1 calc R . . B6 B 0.6619(2) 0.7335(2) 0.1918(3) 0.0420(9) Uani 1 1 d . . . H6 H 0.7045 0.7360 0.1469 0.050 Uiso 1 1 calc R . . C7 C 0.57425(16) 0.71312(15) 0.1670(2) 0.0332(6) Uani 1 1 d . . . H7 H 0.5583(18) 0.7081(17) 0.112(2) 0.040 Uiso 1 1 d . . . C8 C 0.51997(18) 0.75260(15) 0.2224(2) 0.0405(8) Uani 1 1 d . . . H8 H 0.472(2) 0.7713(18) 0.190(2) 0.049 Uiso 1 1 d . . . B9 B 0.53158(18) 0.72389(17) 0.3236(2) 0.0333(7) Uani 1 1 d . . . H9 H 0.4889 0.7240 0.3684 0.040 Uiso 1 1 calc R . . B10 B 0.60030(16) 0.66207(15) 0.3241(2) 0.0263(6) Uani 1 1 d . . . H10 H 0.6065 0.6189 0.3691 0.032 Uiso 1 1 calc R . . B11 B 0.62284(16) 0.65903(16) 0.2222(2) 0.0267(6) Uani 1 1 d . . . H11 H 0.6434 0.6119 0.1946 0.032 Uiso 1 1 calc R . . O1 O 0.52134(10) 0.56261(9) 0.16044(12) 0.0267(4) Uani 1 1 d . . . C11 C 0.57010(15) 0.51959(14) 0.12745(18) 0.0292(6) Uani 1 1 d . . . C12 C 0.58853(17) 0.53109(17) 0.0458(2) 0.0384(7) Uani 1 1 d . . . C13 C 0.6372(2) 0.4867(2) 0.0151(2) 0.0522(10) Uani 1 1 d . . . H13A H 0.6518 0.4933 -0.0398 0.063 Uiso 1 1 calc R . . C14 C 0.66488(19) 0.4335(2) 0.0623(2) 0.0552(10) Uani 1 1 d . . . H14A H 0.6979 0.4037 0.0397 0.066 Uiso 1 1 calc R . . C15 C 0.64481(19) 0.42318(18) 0.1422(2) 0.0479(9) Uani 1 1 d . . . H15A H 0.6641 0.3862 0.1742 0.058 Uiso 1 1 calc R . . C16 C 0.59673(16) 0.46618(16) 0.1769(2) 0.0351(7) Uani 1 1 d . . . C17 C 0.5582(2) 0.58840(19) -0.0064(2) 0.0516(9) Uani 1 1 d . . . H17A H 0.5084 0.5961 0.0053 0.077 Uiso 1 1 calc R . . H17B H 0.5598 0.5777 -0.0661 0.077 Uiso 1 1 calc R . . H17C H 0.5865 0.6289 0.0072 0.077 Uiso 1 1 calc R . . C18 C 0.57585(19) 0.45605(16) 0.2643(2) 0.0402(7) Uani 1 1 d . . . H18A H 0.6017 0.4173 0.2897 0.060 Uiso 1 1 calc R . . H18B H 0.5241 0.4479 0.2624 0.060 Uiso 1 1 calc R . . H18C H 0.5880 0.4963 0.2978 0.060 Uiso 1 1 calc R . . O2 O 0.41033(10) 0.66123(9) 0.17403(12) 0.0260(4) Uani 1 1 d . . . C21 C 0.35871(15) 0.70965(13) 0.15612(19) 0.0285(6) Uani 1 1 d . . . C22 C 0.31208(15) 0.72479(15) 0.2169(2) 0.0327(6) Uani 1 1 d . . . C23 C 0.26113(17) 0.77428(16) 0.1975(2) 0.0443(8) Uani 1 1 d . . . H23A H 0.2289 0.7861 0.2378 0.053 Uiso 1 1 calc R . . C24 C 0.25644(19) 0.80638(18) 0.1213(3) 0.0538(10) Uani 1 1 d . . . H24A H 0.2215 0.8404 0.1096 0.065 Uiso 1 1 calc R . . C25 C 0.3021(2) 0.78953(18) 0.0618(3) 0.0509(9) Uani 1 1 d . . . H25A H 0.2976 0.8117 0.0090 0.061 Uiso 1 1 calc R . . C26 C 0.35463(17) 0.74054(15) 0.0776(2) 0.0370(7) Uani 1 1 d . . . C27 C 0.31567(16) 0.68779(18) 0.2993(2) 0.0399(7) Uani 1 1 d . . . H27A H 0.2797 0.7061 0.3340 0.060 Uiso 1 1 calc R . . H27B H 0.3635 0.6931 0.3286 0.060 Uiso 1 1 calc R . . H27C H 0.3061 0.6400 0.2888 0.060 Uiso 1 1 calc R . . C28 C 0.4056(2) 0.72141(18) 0.0140(2) 0.0450(8) Uani 1 1 d . . . H28A H 0.4129 0.6727 0.0152 0.068 Uiso 1 1 calc R . . H28B H 0.4517 0.7441 0.0275 0.068 Uiso 1 1 calc R . . H28C H 0.3855 0.7350 -0.0421 0.068 Uiso 1 1 calc R . . O3 O 0.45964(10) 0.58342(9) 0.31608(11) 0.0268(4) Uani 1 1 d . . . C31 C 0.41827(14) 0.54334(13) 0.36251(17) 0.0243(5) Uani 1 1 d . . . C32 C 0.37197(14) 0.49744(13) 0.31968(17) 0.0261(5) Uani 1 1 d . . . C33 C 0.33136(16) 0.45706(14) 0.3672(2) 0.0328(6) Uani 1 1 d . . . H33A H 0.2999 0.4249 0.3398 0.039 Uiso 1 1 calc R . . C34 C 0.33551(18) 0.46231(17) 0.4535(2) 0.0410(7) Uani 1 1 d . . . H34A H 0.3075 0.4336 0.4850 0.049 Uiso 1 1 calc R . . C35 C 0.38046(18) 0.50933(17) 0.4940(2) 0.0389(7) Uani 1 1 d . . . H35A H 0.3821 0.5134 0.5533 0.047 Uiso 1 1 calc R . . C36 C 0.42356(15) 0.55112(14) 0.44941(18) 0.0288(6) Uani 1 1 d . . . C37 C 0.36452(16) 0.49338(15) 0.22536(18) 0.0326(6) Uani 1 1 d . . . H37A H 0.3318 0.4567 0.2074 0.049 Uiso 1 1 calc R . . H37B H 0.4116 0.4849 0.2052 0.049 Uiso 1 1 calc R . . H37C H 0.3453 0.5359 0.2020 0.049 Uiso 1 1 calc R . . C38 C 0.47227(18) 0.60200(16) 0.49404(19) 0.0389(7) Uani 1 1 d . . . H38A H 0.4745 0.5942 0.5547 0.058 Uiso 1 1 calc R . . H38B H 0.4537 0.6472 0.4814 0.058 Uiso 1 1 calc R . . H38C H 0.5204 0.5979 0.4751 0.058 Uiso 1 1 calc R . . Ta2 Ta -0.004307(6) 0.651766(5) 0.233201(7) 0.02024(3) Uani 1 1 d . . . B71 B 0.14326(19) 0.49019(17) 0.1778(3) 0.0366(8) Uani 1 1 d . . . H71 H 0.1811 0.4492 0.1631 0.044 Uiso 1 1 calc R . . B72 B 0.0927(2) 0.48600(17) 0.2658(3) 0.0417(9) Uani 1 1 d . . . H72 H 0.0959 0.4424 0.3102 0.050 Uiso 1 1 calc R . . B73 B 0.0494(2) 0.47965(17) 0.1633(3) 0.0391(9) Uani 1 1 d . . . H73 H 0.0236 0.4319 0.1392 0.047 Uiso 1 1 calc R . . B74 B 0.09252(19) 0.53542(17) 0.0980(2) 0.0351(7) Uani 1 1 d . . . H74 H 0.0961 0.5243 0.0298 0.042 Uiso 1 1 calc R . . B75 B 0.16224(18) 0.57670(17) 0.1597(2) 0.0339(7) Uani 1 1 d . . . H75 H 0.2126 0.5929 0.1327 0.041 Uiso 1 1 calc R . . B76 B 0.1622(2) 0.54572(19) 0.2640(3) 0.0398(8) Uani 1 1 d . . . H76 H 0.2124 0.5412 0.3071 0.048 Uiso 1 1 calc R . . C77 C 0.07984(17) 0.56926(15) 0.2971(2) 0.0363(7) Uani 1 1 d . . . H77 H 0.0709(18) 0.5733(17) 0.368(2) 0.044 Uiso 1 1 d . . . C78 C 0.01745(16) 0.53158(13) 0.2359(2) 0.0317(6) Uani 1 1 d . . . H78 H -0.0241(18) 0.5158(17) 0.258(2) 0.038 Uiso 1 1 d . . . B79 B 0.01464(15) 0.55891(15) 0.14121(18) 0.0229(6) Uani 1 1 d . . . H79 H -0.0362 0.5604 0.0986 0.028 Uiso 1 1 calc R . . B80 B 0.07952(18) 0.61862(15) 0.1347(2) 0.0282(6) Uani 1 1 d . . . H80 H 0.0765 0.6610 0.0884 0.034 Uiso 1 1 calc R . . B81 B 0.12360(17) 0.62521(16) 0.2370(2) 0.0291(7) Uani 1 1 d . . . H81 H 0.1517 0.6716 0.2622 0.035 Uiso 1 1 calc R . . O4 O 0.03006(10) 0.72903(9) 0.28731(11) 0.0240(4) Uani 1 1 d . . . C41 C 0.07346(14) 0.78296(12) 0.30954(17) 0.0234(5) Uani 1 1 d . . . C42 C 0.10556(15) 0.78573(14) 0.39143(18) 0.0303(6) Uani 1 1 d . . . C43 C 0.14657(17) 0.84253(16) 0.4136(2) 0.0388(7) Uani 1 1 d . . . H43A H 0.1693 0.8462 0.4690 0.047 Uiso 1 1 calc R . . C44 C 0.15472(17) 0.89316(16) 0.3571(2) 0.0391(7) Uani 1 1 d . . . H44A H 0.1821 0.9318 0.3739 0.047 Uiso 1 1 calc R . . C45 C 0.12324(16) 0.88828(14) 0.2759(2) 0.0339(6) Uani 1 1 d . . . H45A H 0.1299 0.9234 0.2372 0.041 Uiso 1 1 calc R . . C46 C 0.08193(14) 0.83291(13) 0.24968(18) 0.0266(5) Uani 1 1 d . . . C47 C 0.09616(19) 0.72974(17) 0.4520(2) 0.0421(8) Uani 1 1 d . . . H47A H 0.1138 0.6878 0.4293 0.063 Uiso 1 1 calc R . . H47B H 0.0452 0.7250 0.4605 0.063 Uiso 1 1 calc R . . H47C H 0.1233 0.7398 0.5058 0.063 Uiso 1 1 calc R . . C48 C 0.04953(18) 0.82684(16) 0.16090(19) 0.0370(7) Uani 1 1 d . . . H48A H 0.0672 0.8634 0.1272 0.055 Uiso 1 1 calc R . . H48B H -0.0028 0.8296 0.1597 0.055 Uiso 1 1 calc R . . H48C H 0.0630 0.7836 0.1377 0.055 Uiso 1 1 calc R . . O5 O -0.07358(10) 0.62564(9) 0.30509(12) 0.0252(4) Uani 1 1 d . . . C51 C -0.11948(14) 0.57981(13) 0.33676(19) 0.0289(6) Uani 1 1 d . . . C52 C -0.17823(15) 0.55804(14) 0.2838(2) 0.0346(7) Uani 1 1 d . . . C53 C -0.22536(17) 0.51335(16) 0.3181(3) 0.0462(9) Uani 1 1 d . . . H53A H -0.2659 0.4973 0.2840 0.055 Uiso 1 1 calc R . . C54 C -0.21430(19) 0.49225(16) 0.3996(3) 0.0509(10) Uani 1 1 d . . . H54A H -0.2469 0.4617 0.4213 0.061 Uiso 1 1 calc R . . C55 C -0.15617(19) 0.51503(16) 0.4503(2) 0.0456(8) Uani 1 1 d . . . H55A H -0.1492 0.4999 0.5068 0.055 Uiso 1 1 calc R . . C56 C -0.10714(17) 0.56004(15) 0.4203(2) 0.0353(7) Uani 1 1 d . . . C57 C -0.19077(17) 0.58155(17) 0.1946(2) 0.0431(8) Uani 1 1 d . . . H57A H -0.1944 0.6306 0.1934 0.065 Uiso 1 1 calc R . . H57B H -0.2354 0.5620 0.1687 0.065 Uiso 1 1 calc R . . H57C H -0.1507 0.5674 0.1633 0.065 Uiso 1 1 calc R . . C58 C -0.04698(19) 0.58833(19) 0.4775(2) 0.0478(8) Uani 1 1 d . . . H58A H -0.0495 0.6375 0.4765 0.072 Uiso 1 1 calc R . . H58B H -0.0011 0.5737 0.4586 0.072 Uiso 1 1 calc R . . H58C H -0.0510 0.5723 0.5349 0.072 Uiso 1 1 calc R . . O6 O -0.06290(10) 0.68928(9) 0.14561(12) 0.0266(4) Uani 1 1 d . . . C61 C -0.10927(13) 0.73009(12) 0.09688(16) 0.0228(5) Uani 1 1 d . . . C62 C -0.14448(14) 0.78175(13) 0.13646(16) 0.0240(5) Uani 1 1 d . . . C63 C -0.18995(15) 0.82228(14) 0.08558(19) 0.0308(6) Uani 1 1 d . . . H63A H -0.2138 0.8585 0.1100 0.037 Uiso 1 1 calc R . . C64 C -0.20149(17) 0.81137(16) 0.0001(2) 0.0366(7) Uani 1 1 d . . . H64A H -0.2332 0.8397 -0.0334 0.044 Uiso 1 1 calc R . . C65 C -0.16695(17) 0.75930(16) -0.03662(19) 0.0355(7) Uani 1 1 d . . . H65A H -0.1756 0.7518 -0.0953 0.043 Uiso 1 1 calc R . . C66 C -0.11956(16) 0.71764(14) 0.01119(17) 0.0298(6) Uani 1 1 d . . . C67 C -0.13547(16) 0.79165(14) 0.22959(17) 0.0306(6) Uani 1 1 d . . . H67A H -0.1695 0.8257 0.2456 0.046 Uiso 1 1 calc R . . H67B H -0.0865 0.8066 0.2464 0.046 Uiso 1 1 calc R . . H67C H -0.1445 0.7492 0.2577 0.046 Uiso 1 1 calc R . . C68 C -0.0821(2) 0.66078(17) -0.0293(2) 0.0449(9) Uani 1 1 d . . . H68A H -0.0898 0.6648 -0.0905 0.067 Uiso 1 1 calc R . . H68B H -0.1014 0.6179 -0.0116 0.067 Uiso 1 1 calc R . . H68C H -0.0306 0.6627 -0.0120 0.067 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta1 0.02084(5) 0.02466(5) 0.01963(5) 0.00000(4) 0.00158(4) -0.00472(4) B1 0.0340(18) 0.0273(17) 0.060(3) 0.0022(15) -0.0108(17) -0.0080(14) B2 0.043(2) 0.0327(19) 0.069(3) 0.0166(18) -0.019(2) -0.0169(16) B3 0.0339(19) 0.0267(17) 0.073(3) -0.0105(17) -0.0168(18) 0.0008(14) B4 0.0286(16) 0.0321(17) 0.043(2) -0.0114(14) -0.0048(14) -0.0002(13) B5 0.0225(15) 0.0308(16) 0.0376(18) -0.0033(13) -0.0037(13) -0.0040(12) B6 0.0300(18) 0.050(2) 0.045(2) 0.0079(17) -0.0007(15) -0.0186(16) C7 0.0318(15) 0.0358(15) 0.0312(16) 0.0083(12) -0.0025(12) -0.0154(12) C8 0.0340(16) 0.0254(14) 0.059(2) 0.0005(13) -0.0118(15) -0.0059(12) B9 0.0259(16) 0.0350(17) 0.0385(19) -0.0123(14) 0.0010(13) 0.0011(13) B10 0.0229(14) 0.0264(15) 0.0285(16) -0.0015(11) -0.0030(12) -0.0023(11) B11 0.0196(14) 0.0296(15) 0.0307(17) -0.0019(12) 0.0006(12) -0.0060(11) O1 0.0243(9) 0.0283(9) 0.0274(10) -0.0048(7) 0.0022(8) -0.0024(7) C11 0.0236(13) 0.0344(15) 0.0295(15) -0.0097(11) 0.0015(11) -0.0018(11) C12 0.0348(16) 0.0532(19) 0.0276(16) -0.0110(13) 0.0056(12) -0.0040(14) C13 0.044(2) 0.078(3) 0.0365(19) -0.0202(18) 0.0119(16) -0.0006(18) C14 0.0364(18) 0.075(3) 0.053(2) -0.028(2) -0.0002(16) 0.0156(18) C15 0.0389(18) 0.050(2) 0.053(2) -0.0156(16) -0.0106(16) 0.0125(15) C16 0.0286(15) 0.0402(16) 0.0351(17) -0.0088(13) -0.0052(12) 0.0013(12) C17 0.068(3) 0.057(2) 0.0312(18) -0.0009(15) 0.0139(17) -0.0053(19) C18 0.0436(18) 0.0377(17) 0.0384(18) 0.0016(13) -0.0025(14) 0.0021(14) O2 0.0217(9) 0.0274(10) 0.0286(10) -0.0003(7) 0.0005(8) -0.0021(7) C21 0.0246(13) 0.0219(12) 0.0380(16) 0.0003(11) -0.0029(11) -0.0028(10) C22 0.0238(13) 0.0311(15) 0.0424(18) -0.0058(12) -0.0012(12) -0.0038(11) C23 0.0311(16) 0.0342(17) 0.068(3) -0.0068(15) 0.0074(16) -0.0001(13) C24 0.0384(19) 0.0358(18) 0.087(3) 0.0100(18) 0.0016(19) 0.0093(15) C25 0.047(2) 0.0406(19) 0.063(2) 0.0208(17) -0.0060(18) 0.0009(15) C26 0.0348(16) 0.0323(15) 0.0429(18) 0.0069(13) -0.0029(13) -0.0033(12) C27 0.0265(15) 0.056(2) 0.0377(18) -0.0060(14) 0.0053(12) 0.0009(14) C28 0.051(2) 0.0482(19) 0.0358(18) 0.0124(14) 0.0016(15) 0.0013(16) O3 0.0269(10) 0.0307(10) 0.0230(9) 0.0025(7) 0.0037(7) -0.0065(8) C31 0.0237(12) 0.0253(13) 0.0246(13) 0.0046(10) 0.0068(10) 0.0023(10) C32 0.0244(13) 0.0250(13) 0.0296(14) 0.0013(10) 0.0062(11) 0.0018(10) C33 0.0309(15) 0.0293(14) 0.0396(17) 0.0034(12) 0.0105(12) -0.0025(11) C34 0.0403(18) 0.0416(17) 0.0432(19) 0.0109(14) 0.0150(14) -0.0039(14) C35 0.0430(18) 0.0485(18) 0.0271(16) 0.0064(13) 0.0132(13) 0.0027(14) C36 0.0271(14) 0.0333(15) 0.0264(14) 0.0021(11) 0.0040(11) 0.0039(11) C37 0.0330(15) 0.0320(15) 0.0326(16) -0.0023(11) 0.0017(12) -0.0070(12) C38 0.0455(19) 0.0432(18) 0.0279(15) -0.0017(13) 0.0024(13) -0.0003(14) Ta2 0.02065(5) 0.01799(5) 0.02189(5) -0.00033(4) 0.00085(4) 0.00136(4) B71 0.0300(17) 0.0246(16) 0.057(2) -0.0001(14) 0.0141(16) 0.0055(13) B72 0.050(2) 0.0249(16) 0.053(2) 0.0084(15) 0.0191(18) 0.0126(15) B73 0.0356(18) 0.0232(16) 0.061(3) -0.0107(15) 0.0177(17) 0.0026(13) B74 0.0358(18) 0.0300(16) 0.041(2) -0.0065(14) 0.0121(15) 0.0035(14) B75 0.0274(16) 0.0290(16) 0.046(2) 0.0015(14) 0.0089(14) 0.0026(13) B76 0.0335(18) 0.0380(19) 0.047(2) 0.0024(15) 0.0001(16) 0.0126(15) C77 0.0383(17) 0.0353(16) 0.0344(17) 0.0009(12) -0.0026(13) 0.0098(13) C78 0.0307(14) 0.0185(12) 0.0479(19) -0.0008(11) 0.0141(13) 0.0009(10) B79 0.0202(13) 0.0263(14) 0.0218(14) -0.0076(11) -0.0011(10) 0.0048(11) B80 0.0300(16) 0.0246(15) 0.0308(16) 0.0026(12) 0.0068(12) 0.0059(12) B81 0.0196(14) 0.0262(15) 0.0413(19) -0.0026(13) 0.0015(13) -0.0016(11) O4 0.0268(9) 0.0203(9) 0.0247(10) -0.0019(7) 0.0017(7) -0.0018(7) C41 0.0213(12) 0.0207(12) 0.0289(14) -0.0040(9) 0.0056(10) -0.0023(9) C42 0.0292(14) 0.0329(15) 0.0291(15) -0.0059(11) 0.0042(11) -0.0045(11) C43 0.0347(17) 0.0430(18) 0.0388(18) -0.0134(13) 0.0031(14) -0.0091(13) C44 0.0317(16) 0.0318(15) 0.055(2) -0.0110(14) 0.0080(14) -0.0093(12) C45 0.0289(15) 0.0234(13) 0.0507(19) 0.0010(12) 0.0119(13) -0.0024(11) C46 0.0249(13) 0.0233(12) 0.0327(15) 0.0008(10) 0.0091(11) 0.0020(10) C47 0.050(2) 0.0474(19) 0.0275(16) 0.0024(13) -0.0045(14) -0.0102(15) C48 0.0414(17) 0.0363(16) 0.0336(17) 0.0084(12) 0.0055(13) -0.0033(13) O5 0.0219(9) 0.0248(9) 0.0291(10) -0.0020(7) 0.0042(7) -0.0012(7) C51 0.0234(13) 0.0210(12) 0.0438(17) -0.0045(11) 0.0123(12) 0.0005(10) C52 0.0251(14) 0.0248(14) 0.055(2) -0.0146(12) 0.0090(13) 0.0010(11) C53 0.0288(16) 0.0329(16) 0.079(3) -0.0221(16) 0.0191(16) -0.0059(13) C54 0.045(2) 0.0287(16) 0.085(3) -0.0120(16) 0.039(2) -0.0088(14) C55 0.050(2) 0.0347(17) 0.056(2) 0.0012(14) 0.0282(17) -0.0025(15) C56 0.0349(16) 0.0307(15) 0.0425(18) 0.0002(12) 0.0153(13) -0.0005(12) C57 0.0258(15) 0.0456(19) 0.056(2) -0.0164(15) -0.0046(14) -0.0012(13) C58 0.046(2) 0.061(2) 0.0367(18) 0.0102(16) 0.0055(15) -0.0104(17) O6 0.0302(10) 0.0245(9) 0.0241(10) -0.0030(7) -0.0037(8) 0.0044(7) C61 0.0216(12) 0.0226(12) 0.0233(13) -0.0005(9) -0.0025(10) 0.0017(9) C62 0.0235(12) 0.0257(12) 0.0229(13) -0.0023(10) 0.0028(10) 0.0001(10) C63 0.0311(14) 0.0279(14) 0.0338(16) -0.0022(11) 0.0055(12) 0.0065(11) C64 0.0370(16) 0.0373(16) 0.0342(16) 0.0031(12) -0.0048(13) 0.0140(13) C65 0.0401(17) 0.0406(16) 0.0245(14) -0.0011(12) -0.0044(12) 0.0114(13) C66 0.0325(15) 0.0329(14) 0.0229(13) -0.0052(11) -0.0032(11) 0.0069(11) C67 0.0374(16) 0.0316(14) 0.0235(14) -0.0042(11) 0.0074(11) 0.0046(12) C68 0.056(2) 0.0479(19) 0.0282(16) -0.0131(13) -0.0092(15) 0.0237(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O3 1.8443(18) . ? Ta1 O1 1.8778(18) . ? Ta1 O2 1.8799(19) . ? Ta1 B9 2.400(3) . ? Ta1 B10 2.408(3) . ? Ta1 B11 2.443(3) . ? Ta1 C8 2.447(3) . ? Ta1 C7 2.462(3) . ? B1 B3 1.769(6) . ? B1 B2 1.771(5) . ? B1 B5 1.772(5) . ? B1 B6 1.776(6) . ? B1 B4 1.780(6) . ? B1 H1 1.1200 . ? B2 C7 1.702(5) . ? B2 C8 1.729(5) . ? B2 B6 1.759(6) . ? B2 B3 1.774(7) . ? B2 H2 1.1200 . ? B3 C8 1.717(5) . ? B3 B9 1.772(5) . ? B3 B4 1.774(5) . ? B3 H3 1.1200 . ? B4 B9 1.771(5) . ? B4 B5 1.782(5) . ? B4 B10 1.782(4) . ? B4 H4 1.1200 . ? B5 B11 1.731(4) . ? B5 B6 1.766(5) . ? B5 B10 1.772(4) . ? B5 H5 1.1200 . ? B6 C7 1.704(5) . ? B6 B11 1.742(5) . ? B6 H6 1.1200 . ? C7 C8 1.612(5) . ? C7 B11 1.620(4) . ? C7 H7 0.91(3) . ? C8 B9 1.712(5) . ? C8 H8 1.06(4) . ? B9 B10 1.781(5) . ? B9 H9 1.1200 . ? B10 B11 1.720(5) . ? B10 H10 1.1200 . ? B11 H11 1.1200 . ? O1 C11 1.390(3) . ? C11 C16 1.392(4) . ? C11 C12 1.398(4) . ? C12 C13 1.391(5) . ? C12 C17 1.497(5) . ? C13 C14 1.375(6) . ? C13 H13A 0.9500 . ? C14 C15 1.380(5) . ? C14 H14A 0.9500 . ? C15 C16 1.393(4) . ? C15 H15A 0.9500 . ? C16 C18 1.496(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? O2 C21 1.378(3) . ? C21 C26 1.394(4) . ? C21 C22 1.396(4) . ? C22 C23 1.388(4) . ? C22 C27 1.505(5) . ? C23 C24 1.372(5) . ? C23 H23A 0.9500 . ? C24 C25 1.376(6) . ? C24 H24A 0.9500 . ? C25 C26 1.393(5) . ? C25 H25A 0.9500 . ? C26 C28 1.505(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O3 C31 1.375(3) . ? C31 C36 1.393(4) . ? C31 C32 1.397(4) . ? C32 C33 1.380(4) . ? C32 C37 1.504(4) . ? C33 C34 1.379(4) . ? C33 H33A 0.9500 . ? C34 C35 1.381(5) . ? C34 H34A 0.9500 . ? C35 C36 1.398(4) . ? C35 H35A 0.9500 . ? C36 C38 1.501(4) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? Ta2 O4 1.8526(17) . ? Ta2 O6 1.8574(18) . ? Ta2 O5 1.8818(19) . ? Ta2 B79 2.409(3) . ? Ta2 B80 2.413(3) . ? Ta2 C78 2.428(3) . ? Ta2 C77 2.438(3) . ? Ta2 B81 2.449(3) . ? B71 B73 1.766(5) . ? B71 B72 1.766(5) . ? B71 B74 1.769(5) . ? B71 B76 1.777(5) . ? B71 B75 1.789(5) . ? B71 H71 1.1200 . ? B72 C78 1.708(5) . ? B72 C77 1.755(5) . ? B72 B76 1.766(6) . ? B72 B73 1.767(6) . ? B72 H72 1.1200 . ? B73 C78 1.703(4) . ? B73 B79 1.732(4) . ? B73 B74 1.769(5) . ? B73 H73 1.1200 . ? B74 B79 1.733(4) . ? B74 B75 1.768(5) . ? B74 B80 1.782(4) . ? B74 H74 1.1200 . ? B75 B81 1.773(5) . ? B75 B80 1.774(5) . ? B75 B76 1.778(5) . ? B75 H75 1.1200 . ? B76 C77 1.739(5) . ? B76 B81 1.778(5) . ? B76 H76 1.1200 . ? C77 C78 1.638(4) . ? C77 B81 1.726(5) . ? C77 H77 1.16(3) . ? C78 B79 1.605(4) . ? C78 H78 0.94(3) . ? B79 B80 1.710(4) . ? B79 H79 1.1200 . ? B80 B81 1.770(5) . ? B80 H80 1.1200 . ? B81 H81 1.1200 . ? O4 C41 1.375(3) . ? C41 C42 1.392(4) . ? C41 C46 1.399(4) . ? C42 C43 1.396(4) . ? C42 C47 1.497(4) . ? C43 C44 1.372(5) . ? C43 H43A 0.9500 . ? C44 C45 1.380(5) . ? C44 H44A 0.9500 . ? C45 C46 1.390(4) . ? C45 H45A 0.9500 . ? C46 C48 1.498(4) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? O5 C51 1.381(3) . ? C51 C56 1.392(4) . ? C51 C52 1.396(4) . ? C52 C53 1.400(4) . ? C52 C57 1.500(5) . ? C53 C54 1.367(6) . ? C53 H53A 0.9500 . ? C54 C55 1.376(5) . ? C54 H54A 0.9500 . ? C55 C56 1.399(4) . ? C55 H55A 0.9500 . ? C56 C58 1.497(5) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? O6 C61 1.379(3) . ? C61 C66 1.389(4) . ? C61 C62 1.403(3) . ? C62 C63 1.384(4) . ? C62 C67 1.496(4) . ? C63 C64 1.381(4) . ? C63 H63A 0.9500 . ? C64 C65 1.381(4) . ? C64 H64A 0.9500 . ? C65 C66 1.393(4) . ? C65 H65A 0.9500 . ? C66 C68 1.508(4) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? 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 O3 Ta1 O1 100.67(9) . . ? O3 Ta1 O2 99.16(8) . . ? O1 Ta1 O2 100.21(8) . . ? O3 Ta1 B9 93.06(11) . . ? O1 Ta1 B9 149.84(10) . . ? O2 Ta1 B9 103.96(10) . . ? O3 Ta1 B10 90.99(10) . . ? O1 Ta1 B10 109.00(9) . . ? O2 Ta1 B10 146.69(9) . . ? B9 Ta1 B10 43.49(11) . . ? O3 Ta1 B11 126.12(10) . . ? O1 Ta1 B11 80.27(9) . . ? O2 Ta1 B11 134.10(10) . . ? B9 Ta1 B11 69.99(11) . . ? B10 Ta1 B11 41.52(11) . . ? O3 Ta1 C8 129.90(11) . . ? O1 Ta1 C8 129.09(11) . . ? O2 Ta1 C8 79.50(9) . . ? B9 Ta1 C8 41.36(12) . . ? B10 Ta1 C8 69.84(11) . . ? B11 Ta1 C8 66.50(11) . . ? O3 Ta1 C7 157.86(9) . . ? O1 Ta1 C7 92.32(10) . . ? O2 Ta1 C7 96.04(9) . . ? B9 Ta1 C7 67.58(12) . . ? B10 Ta1 C7 67.70(11) . . ? B11 Ta1 C7 38.58(10) . . ? C8 Ta1 C7 38.33(12) . . ? B3 B1 B2 60.2(2) . . ? B3 B1 B5 107.7(3) . . ? B2 B1 B5 107.3(2) . . ? B3 B1 B6 107.6(3) . . ? B2 B1 B6 59.5(2) . . ? B5 B1 B6 59.7(2) . . ? B3 B1 B4 60.0(2) . . ? B2 B1 B4 108.1(3) . . ? B5 B1 B4 60.2(2) . . ? B6 B1 B4 108.1(2) . . ? B3 B1 H1 121.8 . . ? B2 B1 H1 122.0 . . ? B5 B1 H1 122.0 . . ? B6 B1 H1 122.0 . . ? B4 B1 H1 121.4 . . ? C7 B2 C8 56.02(19) . . ? C7 B2 B6 59.0(2) . . ? C8 B2 B6 105.3(2) . . ? C7 B2 B1 104.0(3) . . ? C8 B2 B1 105.1(3) . . ? B6 B2 B1 60.4(2) . . ? C7 B2 B3 102.8(3) . . ? C8 B2 B3 58.7(2) . . ? B6 B2 B3 108.2(3) . . ? B1 B2 B3 59.9(2) . . ? C7 B2 H2 125.8 . . ? C8 B2 H2 124.4 . . ? B6 B2 H2 121.4 . . ? B1 B2 H2 122.8 . . ? B3 B2 H2 122.7 . . ? C8 B3 B1 105.7(3) . . ? C8 B3 B9 58.7(2) . . ? B1 B3 B9 108.2(2) . . ? C8 B3 B2 59.4(2) . . ? B1 B3 B2 60.0(2) . . ? B9 B3 B2 108.2(3) . . ? C8 B3 B4 105.4(2) . . ? B1 B3 B4 60.3(2) . . ? B9 B3 B4 59.9(2) . . ? B2 B3 B4 108.3(3) . . ? C8 B3 H3 124.0 . . ? B1 B3 H3 122.0 . . ? B9 B3 H3 121.6 . . ? B2 B3 H3 121.3 . . ? B4 B3 H3 122.1 . . ? B9 B4 B3 60.0(2) . . ? B9 B4 B1 107.8(3) . . ? B3 B4 B1 59.7(2) . . ? B9 B4 B5 107.4(2) . . ? B3 B4 B5 107.1(3) . . ? B1 B4 B5 59.7(2) . . ? B9 B4 B10 60.16(18) . . ? B3 B4 B10 108.0(2) . . ? B1 B4 B10 107.8(3) . . ? B5 B4 B10 59.63(18) . . ? B9 B4 H4 121.8 . . ? B3 B4 H4 122.0 . . ? B1 B4 H4 121.9 . . ? B5 B4 H4 122.4 . . ? B10 B4 H4 121.7 . . ? B11 B5 B6 59.76(19) . . ? B11 B5 B10 58.79(18) . . ? B6 B5 B10 108.7(2) . . ? B11 B5 B1 106.3(2) . . ? B6 B5 B1 60.3(2) . . ? B10 B5 B1 108.6(2) . . ? B11 B5 B4 105.6(2) . . ? B6 B5 B4 108.4(3) . . ? B10 B5 B4 60.18(18) . . ? B1 B5 B4 60.1(2) . . ? B11 B5 H5 123.7 . . ? B6 B5 H5 121.0 . . ? B10 B5 H5 121.3 . . ? B1 B5 H5 121.8 . . ? B4 B5 H5 122.2 . . ? C7 B6 B11 56.07(18) . . ? C7 B6 B2 58.9(2) . . ? B11 B6 B2 105.5(2) . . ? C7 B6 B5 102.8(2) . . ? B11 B6 B5 59.11(19) . . ? B2 B6 B5 108.1(3) . . ? C7 B6 B1 103.7(3) . . ? B11 B6 B1 105.7(3) . . ? B2 B6 B1 60.1(2) . . ? B5 B6 B1 60.0(2) . . ? C7 B6 H6 126.0 . . ? B11 B6 H6 123.9 . . ? B2 B6 H6 121.5 . . ? B5 B6 H6 122.6 . . ? B1 B6 H6 122.8 . . ? C8 C7 B11 112.1(2) . . ? C8 C7 B2 62.9(2) . . ? B11 C7 B2 114.0(2) . . ? C8 C7 B6 113.5(3) . . ? B11 C7 B6 63.2(2) . . ? B2 C7 B6 62.2(2) . . ? C8 C7 Ta1 70.33(15) . . ? B11 C7 Ta1 70.08(14) . . ? B2 C7 Ta1 130.7(2) . . ? B6 C7 Ta1 130.6(2) . . ? C8 C7 H7 115(2) . . ? B11 C7 H7 125(2) . . ? B2 C7 H7 112(2) . . ? B6 C7 H7 119(2) . . ? Ta1 C7 H7 100(2) . . ? C7 C8 B9 108.9(2) . . ? C7 C8 B3 109.4(3) . . ? B9 C8 B3 62.2(2) . . ? C7 C8 B2 61.1(2) . . ? B9 C8 B2 113.2(3) . . ? B3 C8 B2 62.0(2) . . ? C7 C8 Ta1 71.35(15) . . ? B9 C8 Ta1 67.83(15) . . ? B3 C8 Ta1 127.2(2) . . ? B2 C8 Ta1 130.1(2) . . ? C7 C8 H8 117(2) . . ? B9 C8 H8 127(2) . . ? B3 C8 H8 119.9(19) . . ? B2 C8 H8 111.2(19) . . ? Ta1 C8 H8 103.0(19) . . ? C8 B9 B4 105.7(3) . . ? C8 B9 B3 59.0(2) . . ? B4 B9 B3 60.1(2) . . ? C8 B9 B10 105.4(2) . . ? B4 B9 B10 60.22(18) . . ? B3 B9 B10 108.1(2) . . ? C8 B9 Ta1 70.81(15) . . ? B4 B9 Ta1 125.6(2) . . ? B3 B9 Ta1 127.0(2) . . ? B10 B9 Ta1 68.50(14) . . ? C8 B9 H9 124.4 . . ? B4 B9 H9 119.6 . . ? B3 B9 H9 118.5 . . ? B10 B9 H9 123.8 . . ? Ta1 B9 H9 102.8 . . ? B11 B10 B5 59.41(18) . . ? B11 B10 B9 105.0(2) . . ? B5 B10 B9 107.4(2) . . ? B11 B10 B4 106.1(2) . . ? B5 B10 B4 60.19(19) . . ? B9 B10 B4 59.61(18) . . ? B11 B10 Ta1 70.34(14) . . ? B5 B10 Ta1 126.6(2) . . ? B9 B10 Ta1 68.01(14) . . ? B4 B10 Ta1 124.59(19) . . ? B11 B10 H10 124.1 . . ? B5 B10 H10 118.4 . . ? B9 B10 H10 124.5 . . ? B4 B10 H10 119.7 . . ? Ta1 B10 H10 103.6 . . ? C7 B11 B10 108.6(2) . . ? C7 B11 B5 108.1(2) . . ? B10 B11 B5 61.80(19) . . ? C7 B11 B6 60.77(19) . . ? B10 B11 B6 112.3(2) . . ? B5 B11 B6 61.1(2) . . ? C7 B11 Ta1 71.35(15) . . ? B10 B11 Ta1 68.14(14) . . ? B5 B11 Ta1 126.7(2) . . ? B6 B11 Ta1 129.6(2) . . ? C7 B11 H11 122.6 . . ? B10 B11 H11 121.6 . . ? B5 B11 H11 118.6 . . ? B6 B11 H11 115.9 . . ? Ta1 B11 H11 102.0 . . ? C11 O1 Ta1 152.99(17) . . ? O1 C11 C16 118.0(3) . . ? O1 C11 C12 118.6(3) . . ? C16 C11 C12 123.4(3) . . ? C13 C12 C11 116.7(3) . . ? C13 C12 C17 121.1(3) . . ? C11 C12 C17 122.2(3) . . ? C14 C13 C12 121.5(3) . . ? C14 C13 H13A 119.2 . . ? C12 C13 H13A 119.2 . . ? C13 C14 C15 120.2(3) . . ? C13 C14 H14A 119.9 . . ? C15 C14 H14A 119.9 . . ? C14 C15 C16 121.1(3) . . ? C14 C15 H15A 119.4 . . ? C16 C15 H15A 119.4 . . ? C11 C16 C15 117.1(3) . . ? C11 C16 C18 121.5(3) . . ? C15 C16 C18 121.3(3) . . ? 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 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C21 O2 Ta1 151.03(17) . . ? O2 C21 C26 118.5(3) . . ? O2 C21 C22 118.5(3) . . ? C26 C21 C22 123.0(3) . . ? C23 C22 C21 117.3(3) . . ? C23 C22 C27 121.3(3) . . ? C21 C22 C27 121.4(3) . . ? C24 C23 C22 121.2(3) . . ? C24 C23 H23A 119.4 . . ? C22 C23 H23A 119.4 . . ? C23 C24 C25 120.4(3) . . ? C23 C24 H24A 119.8 . . ? C25 C24 H24A 119.8 . . ? C24 C25 C26 121.2(3) . . ? C24 C25 H25A 119.4 . . ? C26 C25 H25A 119.4 . . ? C25 C26 C21 117.0(3) . . ? C25 C26 C28 122.4(3) . . ? C21 C26 C28 120.6(3) . . ? 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 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 O3 Ta1 164.96(18) . . ? O3 C31 C36 118.7(2) . . ? O3 C31 C32 118.1(2) . . ? C36 C31 C32 123.2(2) . . ? C33 C32 C31 117.4(3) . . ? C33 C32 C37 120.9(3) . . ? C31 C32 C37 121.6(2) . . ? C34 C33 C32 121.4(3) . . ? C34 C33 H33A 119.3 . . ? C32 C33 H33A 119.3 . . ? C33 C34 C35 119.9(3) . . ? C33 C34 H34A 120.1 . . ? C35 C34 H34A 120.1 . . ? C34 C35 C36 121.4(3) . . ? C34 C35 H35A 119.3 . . ? C36 C35 H35A 119.3 . . ? C31 C36 C35 116.7(3) . . ? C31 C36 C38 122.4(3) . . ? C35 C36 C38 120.9(3) . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O4 Ta2 O6 100.08(8) . . ? O4 Ta2 O5 100.05(8) . . ? O6 Ta2 O5 100.27(8) . . ? O4 Ta2 B79 149.20(9) . . ? O6 Ta2 B79 87.60(9) . . ? O5 Ta2 B79 107.91(9) . . ? O4 Ta2 B80 108.23(10) . . ? O6 Ta2 B80 89.61(10) . . ? O5 Ta2 B80 147.90(9) . . ? B79 Ta2 B80 41.55(10) . . ? O4 Ta2 C78 139.46(10) . . ? O6 Ta2 C78 119.81(10) . . ? O5 Ta2 C78 80.80(9) . . ? B79 Ta2 C78 38.76(10) . . ? B80 Ta2 C78 67.92(10) . . ? O4 Ta2 C77 100.35(10) . . ? O6 Ta2 C77 154.67(9) . . ? O5 Ta2 C77 90.74(10) . . ? B79 Ta2 C77 67.25(10) . . ? B80 Ta2 C77 69.82(11) . . ? C78 Ta2 C77 39.34(11) . . ? O4 Ta2 B81 82.50(9) . . ? O6 Ta2 B81 128.06(10) . . ? O5 Ta2 B81 130.66(10) . . ? B79 Ta2 B81 69.65(10) . . ? B80 Ta2 B81 42.69(12) . . ? C78 Ta2 B81 67.94(10) . . ? C77 Ta2 B81 41.36(11) . . ? B73 B71 B72 60.0(2) . . ? B73 B71 B74 60.0(2) . . ? B72 B71 B74 107.9(2) . . ? B73 B71 B76 107.7(2) . . ? B72 B71 B76 59.8(2) . . ? B74 B71 B76 107.4(2) . . ? B73 B71 B75 107.6(2) . . ? B72 B71 B75 107.7(2) . . ? B74 B71 B75 59.6(2) . . ? B76 B71 B75 59.8(2) . . ? B73 B71 H71 121.8 . . ? B72 B71 H71 121.8 . . ? B74 B71 H71 122.0 . . ? B76 B71 H71 122.1 . . ? B75 B71 H71 122.0 . . ? C78 B72 C77 56.43(18) . . ? C78 B72 B76 103.2(2) . . ? C77 B72 B76 59.2(2) . . ? C78 B72 B73 58.6(2) . . ? C77 B72 B73 105.6(2) . . ? B76 B72 B73 108.1(3) . . ? C78 B72 B71 103.9(3) . . ? C77 B72 B71 106.2(2) . . ? B76 B72 B71 60.4(2) . . ? B73 B72 B71 60.0(2) . . ? C78 B72 H72 125.9 . . ? C77 B72 H72 123.6 . . ? B76 B72 H72 122.4 . . ? B73 B72 H72 121.7 . . ? B71 B72 H72 122.6 . . ? C78 B73 B79 55.73(17) . . ? C78 B73 B71 104.1(3) . . ? B79 B73 B71 105.7(2) . . ? C78 B73 B72 58.9(2) . . ? B79 B73 B72 104.9(2) . . ? B71 B73 B72 60.0(2) . . ? C78 B73 B74 103.2(2) . . ? B79 B73 B74 59.35(19) . . ? B71 B73 B74 60.1(2) . . ? B72 B73 B74 107.8(3) . . ? C78 B73 H73 125.8 . . ? B79 B73 H73 124.2 . . ? B71 B73 H73 122.7 . . ? B72 B73 H73 121.9 . . ? B74 B73 H73 122.4 . . ? B79 B74 B75 105.0(2) . . ? B79 B74 B73 59.27(19) . . ? B75 B74 B73 108.5(3) . . ? B79 B74 B71 105.5(2) . . ? B75 B74 B71 60.8(2) . . ? B73 B74 B71 59.9(2) . . ? B79 B74 B80 58.21(18) . . ? B75 B74 B80 59.97(19) . . ? B73 B74 B80 107.9(2) . . ? B71 B74 B80 108.5(3) . . ? B79 B74 H74 124.5 . . ? B75 B74 H74 122.0 . . ? B73 B74 H74 121.4 . . ? B71 B74 H74 121.8 . . ? B80 B74 H74 121.7 . . ? B74 B75 B81 108.4(2) . . ? B74 B75 B80 60.42(19) . . ? B81 B75 B80 59.86(18) . . ? B74 B75 B76 107.4(3) . . ? B81 B75 B76 60.08(19) . . ? B80 B75 B76 107.5(2) . . ? B74 B75 B71 59.6(2) . . ? B81 B75 B71 108.2(2) . . ? B80 B75 B71 107.9(2) . . ? B76 B75 B71 59.8(2) . . ? B74 B75 H75 121.7 . . ? B81 B75 H75 121.4 . . ? B80 B75 H75 121.8 . . ? B76 B75 H75 122.2 . . ? B71 B75 H75 121.8 . . ? C77 B76 B72 60.1(2) . . ? C77 B76 B71 106.4(3) . . ? B72 B76 B71 59.8(2) . . ? C77 B76 B75 105.5(2) . . ? B72 B76 B75 108.1(3) . . ? B71 B76 B75 60.4(2) . . ? C77 B76 B81 58.76(18) . . ? B72 B76 B81 108.6(2) . . ? B71 B76 B81 108.5(3) . . ? B75 B76 B81 59.8(2) . . ? C77 B76 H76 123.6 . . ? B72 B76 H76 121.1 . . ? B71 B76 H76 121.8 . . ? B75 B76 H76 122.3 . . ? B81 B76 H76 121.4 . . ? C78 C77 B81 108.2(2) . . ? C78 C77 B76 107.4(2) . . ? B81 C77 B76 61.7(2) . . ? C78 C77 B72 60.3(2) . . ? B81 C77 B72 111.6(2) . . ? B76 C77 B72 60.7(2) . . ? C78 C77 Ta2 70.02(14) . . ? B81 C77 Ta2 69.67(15) . . ? B76 C77 Ta2 127.7(2) . . ? B72 C77 Ta2 128.1(2) . . ? C78 C77 H77 117.1(17) . . ? B81 C77 H77 127.9(17) . . ? B76 C77 H77 121.7(17) . . ? B72 C77 H77 112.3(17) . . ? Ta2 C77 H77 102.5(17) . . ? B79 C78 C77 111.7(2) . . ? B79 C78 B73 63.1(2) . . ? C77 C78 B73 114.2(2) . . ? B79 C78 B72 113.6(2) . . ? C77 C78 B72 63.2(2) . . ? B73 C78 B72 62.4(2) . . ? B79 C78 Ta2 69.96(14) . . ? C77 C78 Ta2 70.64(14) . . ? B73 C78 Ta2 130.9(2) . . ? B72 C78 Ta2 131.5(2) . . ? B79 C78 H78 121(2) . . ? C77 C78 H78 120(2) . . ? B73 C78 H78 114(2) . . ? B72 C78 H78 114(2) . . ? Ta2 C78 H78 101(2) . . ? C78 B79 B80 109.3(2) . . ? C78 B79 B73 61.22(19) . . ? B80 B79 B73 113.0(2) . . ? C78 B79 B74 109.1(2) . . ? B80 B79 B74 62.33(18) . . ? B73 B79 B74 61.38(19) . . ? C78 B79 Ta2 71.27(14) . . ? B80 B79 Ta2 69.35(14) . . ? B73 B79 Ta2 130.4(2) . . ? B74 B79 Ta2 128.73(19) . . ? C78 B79 H79 122.5 . . ? B80 B79 H79 120.9 . . ? B73 B79 H79 115.6 . . ? B74 B79 H79 117.7 . . ? Ta2 B79 H79 100.8 . . ? B79 B80 B81 105.7(2) . . ? B79 B80 B75 105.7(2) . . ? B81 B80 B75 60.04(19) . . ? B79 B80 B74 59.47(18) . . ? B81 B80 B74 107.9(2) . . ? B75 B80 B74 59.61(19) . . ? B79 B80 Ta2 69.10(14) . . ? B81 B80 Ta2 69.75(15) . . ? B75 B80 Ta2 126.0(2) . . ? B74 B80 Ta2 125.8(2) . . ? B79 B80 H80 124.8 . . ? B81 B80 H80 123.1 . . ? B75 B80 H80 119.6 . . ? B74 B80 H80 118.9 . . ? Ta2 B80 H80 103.2 . . ? C77 B81 B80 105.1(2) . . ? C77 B81 B75 106.3(2) . . ? B80 B81 B75 60.10(19) . . ? C77 B81 B76 59.50(19) . . ? B80 B81 B76 107.7(2) . . ? B75 B81 B76 60.1(2) . . ? C77 B81 Ta2 68.97(14) . . ? B80 B81 Ta2 67.57(14) . . ? B75 B81 Ta2 124.0(2) . . ? B76 B81 Ta2 125.0(2) . . ? C77 B81 H81 124.3 . . ? B80 B81 H81 124.0 . . ? B75 B81 H81 119.5 . . ? B76 B81 H81 118.7 . . ? Ta2 B81 H81 105.0 . . ? C41 O4 Ta2 160.53(17) . . ? O4 C41 C42 118.0(2) . . ? O4 C41 C46 118.6(2) . . ? C42 C41 C46 123.3(2) . . ? C41 C42 C43 116.9(3) . . ? C41 C42 C47 120.8(2) . . ? C43 C42 C47 122.2(3) . . ? C44 C43 C42 121.3(3) . . ? C44 C43 H43A 119.3 . . ? C42 C43 H43A 119.3 . . ? C43 C44 C45 120.3(3) . . ? C43 C44 H44A 119.8 . . ? C45 C44 H44A 119.8 . . ? C44 C45 C46 121.2(3) . . ? C44 C45 H45A 119.4 . . ? C46 C45 H45A 119.4 . . ? C45 C46 C41 116.9(3) . . ? C45 C46 C48 121.1(3) . . ? C41 C46 C48 122.0(2) . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 O5 Ta2 153.19(17) . . ? O5 C51 C56 118.9(3) . . ? O5 C51 C52 117.8(3) . . ? C56 C51 C52 123.3(3) . . ? C51 C52 C53 116.8(3) . . ? C51 C52 C57 121.9(3) . . ? C53 C52 C57 121.3(3) . . ? C54 C53 C52 121.4(3) . . ? C54 C53 H53A 119.3 . . ? C52 C53 H53A 119.3 . . ? C53 C54 C55 120.3(3) . . ? C53 C54 H54A 119.8 . . ? C55 C54 H54A 119.8 . . ? C54 C55 C56 121.2(4) . . ? C54 C55 H55A 119.4 . . ? C56 C55 H55A 119.4 . . ? C51 C56 C55 116.9(3) . . ? C51 C56 C58 122.1(3) . . ? C55 C56 C58 120.9(3) . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C61 O6 Ta2 164.41(17) . . ? O6 C61 C66 118.5(2) . . ? O6 C61 C62 118.4(2) . . ? C66 C61 C62 123.1(2) . . ? C63 C62 C61 116.9(2) . . ? C63 C62 C67 121.1(2) . . ? C61 C62 C67 122.0(2) . . ? C64 C63 C62 121.6(3) . . ? C64 C63 H63A 119.2 . . ? C62 C63 H63A 119.2 . . ? C65 C64 C63 120.0(3) . . ? C65 C64 H64A 120.0 . . ? C63 C64 H64A 120.0 . . ? C64 C65 C66 120.9(3) . . ? C64 C65 H65A 119.5 . . ? C66 C65 H65A 119.5 . . ? C61 C66 C65 117.4(3) . . ? C61 C66 C68 121.9(3) . . ? C65 C66 C68 120.7(3) . . ? C62 C67 H67A 109.5 . . ? C62 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C62 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? 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 B3 B1 B2 C7 -96.8(3) . . . . ? B5 B1 B2 C7 4.1(4) . . . . ? B6 B1 B2 C7 41.2(3) . . . . ? B4 B1 B2 C7 -59.5(4) . . . . ? B3 B1 B2 C8 -38.8(3) . . . . ? B5 B1 B2 C8 62.1(4) . . . . ? B6 B1 B2 C8 99.2(3) . . . . ? B4 B1 B2 C8 -1.4(4) . . . . ? B3 B1 B2 B6 -138.0(3) . . . . ? B5 B1 B2 B6 -37.1(3) . . . . ? B4 B1 B2 B6 -100.7(3) . . . . ? B5 B1 B2 B3 100.9(3) . . . . ? B6 B1 B2 B3 138.0(3) . . . . ? B4 B1 B2 B3 37.3(2) . . . . ? B2 B1 B3 C8 39.2(2) . . . . ? B5 B1 B3 C8 -60.9(3) . . . . ? B6 B1 B3 C8 2.1(4) . . . . ? B4 B1 B3 C8 -99.0(3) . . . . ? B2 B1 B3 B9 100.9(3) . . . . ? B5 B1 B3 B9 0.7(4) . . . . ? B6 B1 B3 B9 63.7(3) . . . . ? B4 B1 B3 B9 -37.4(3) . . . . ? B5 B1 B3 B2 -100.2(3) . . . . ? B6 B1 B3 B2 -37.2(3) . . . . ? B4 B1 B3 B2 -138.3(3) . . . . ? B2 B1 B3 B4 138.3(3) . . . . ? B5 B1 B3 B4 38.1(2) . . . . ? B6 B1 B3 B4 101.1(3) . . . . ? C7 B2 B3 C8 -36.0(2) . . . . ? B6 B2 B3 C8 -97.2(3) . . . . ? B1 B2 B3 C8 -134.9(3) . . . . ? C7 B2 B3 B1 98.9(3) . . . . ? C8 B2 B3 B1 134.9(3) . . . . ? B6 B2 B3 B1 37.7(2) . . . . ? C7 B2 B3 B9 -2.0(3) . . . . ? C8 B2 B3 B9 34.0(2) . . . . ? B6 B2 B3 B9 -63.2(3) . . . . ? B1 B2 B3 B9 -101.0(3) . . . . ? C7 B2 B3 B4 61.4(3) . . . . ? C8 B2 B3 B4 97.4(3) . . . . ? B6 B2 B3 B4 0.2(3) . . . . ? B1 B2 B3 B4 -37.5(2) . . . . ? C8 B3 B4 B9 -38.6(2) . . . . ? B1 B3 B4 B9 -138.2(3) . . . . ? B2 B3 B4 B9 -100.9(3) . . . . ? C8 B3 B4 B1 99.6(3) . . . . ? B9 B3 B4 B1 138.2(3) . . . . ? B2 B3 B4 B1 37.4(2) . . . . ? C8 B3 B4 B5 61.9(3) . . . . ? B1 B3 B4 B5 -37.7(2) . . . . ? B9 B3 B4 B5 100.6(3) . . . . ? B2 B3 B4 B5 -0.3(3) . . . . ? C8 B3 B4 B10 -0.9(4) . . . . ? B1 B3 B4 B10 -100.5(3) . . . . ? B9 B3 B4 B10 37.7(2) . . . . ? B2 B3 B4 B10 -63.2(3) . . . . ? B3 B1 B4 B9 37.3(2) . . . . ? B2 B1 B4 B9 -0.1(3) . . . . ? B5 B1 B4 B9 -100.1(2) . . . . ? B6 B1 B4 B9 -63.0(3) . . . . ? B2 B1 B4 B3 -37.4(3) . . . . ? B5 B1 B4 B3 -137.4(3) . . . . ? B6 B1 B4 B3 -100.3(3) . . . . ? B3 B1 B4 B5 137.4(3) . . . . ? B2 B1 B4 B5 100.0(3) . . . . ? B6 B1 B4 B5 37.1(2) . . . . ? B3 B1 B4 B10 100.8(3) . . . . ? B2 B1 B4 B10 63.4(3) . . . . ? B5 B1 B4 B10 -36.6(2) . . . . ? B6 B1 B4 B10 0.5(3) . . . . ? B3 B1 B5 B11 61.0(3) . . . . ? B2 B1 B5 B11 -2.5(4) . . . . ? B6 B1 B5 B11 -39.5(2) . . . . ? B4 B1 B5 B11 98.9(2) . . . . ? B3 B1 B5 B6 100.4(3) . . . . ? B2 B1 B5 B6 37.0(3) . . . . ? B4 B1 B5 B6 138.4(2) . . . . ? B3 B1 B5 B10 -0.9(4) . . . . ? B2 B1 B5 B10 -64.3(3) . . . . ? B6 B1 B5 B10 -101.3(3) . . . . ? B4 B1 B5 B10 37.0(2) . . . . ? B3 B1 B5 B4 -38.0(3) . . . . ? B2 B1 B5 B4 -101.4(3) . . . . ? B6 B1 B5 B4 -138.4(3) . . . . ? B9 B4 B5 B11 0.7(3) . . . . ? B3 B4 B5 B11 -62.5(3) . . . . ? B1 B4 B5 B11 -100.1(3) . . . . ? B10 B4 B5 B11 38.7(2) . . . . ? B9 B4 B5 B6 63.4(3) . . . . ? B3 B4 B5 B6 0.3(3) . . . . ? B1 B4 B5 B6 -37.4(2) . . . . ? B10 B4 B5 B6 101.4(2) . . . . ? B9 B4 B5 B10 -38.0(2) . . . . ? B3 B4 B5 B10 -101.2(2) . . . . ? B1 B4 B5 B10 -138.8(2) . . . . ? B9 B4 B5 B1 100.8(3) . . . . ? B3 B4 B5 B1 37.7(2) . . . . ? B10 B4 B5 B1 138.8(2) . . . . ? C8 B2 B6 C7 32.8(2) . . . . ? B1 B2 B6 C7 131.8(3) . . . . ? B3 B2 B6 C7 94.3(3) . . . . ? C7 B2 B6 B11 -32.4(2) . . . . ? C8 B2 B6 B11 0.4(4) . . . . ? B1 B2 B6 B11 99.4(3) . . . . ? B3 B2 B6 B11 61.9(3) . . . . ? C7 B2 B6 B5 -94.3(3) . . . . ? C8 B2 B6 B5 -61.5(3) . . . . ? B1 B2 B6 B5 37.4(2) . . . . ? B3 B2 B6 B5 -0.1(3) . . . . ? C7 B2 B6 B1 -131.8(3) . . . . ? C8 B2 B6 B1 -99.0(3) . . . . ? B3 B2 B6 B1 -37.5(2) . . . . ? B11 B5 B6 C7 36.5(2) . . . . ? B10 B5 B6 C7 2.6(3) . . . . ? B1 B5 B6 C7 -98.6(3) . . . . ? B4 B5 B6 C7 -61.2(3) . . . . ? B10 B5 B6 B11 -33.9(2) . . . . ? B1 B5 B6 B11 -135.1(3) . . . . ? B4 B5 B6 B11 -97.7(2) . . . . ? B11 B5 B6 B2 97.6(3) . . . . ? B10 B5 B6 B2 63.7(3) . . . . ? B1 B5 B6 B2 -37.5(2) . . . . ? B4 B5 B6 B2 -0.1(3) . . . . ? B11 B5 B6 B1 135.1(3) . . . . ? B10 B5 B6 B1 101.2(3) . . . . ? B4 B5 B6 B1 37.4(2) . . . . ? B3 B1 B6 C7 -3.6(3) . . . . ? B2 B1 B6 C7 -41.1(2) . . . . ? B5 B1 B6 C7 97.1(2) . . . . ? B4 B1 B6 C7 59.8(3) . . . . ? B3 B1 B6 B11 -61.7(3) . . . . ? B2 B1 B6 B11 -99.2(3) . . . . ? B5 B1 B6 B11 39.0(2) . . . . ? B4 B1 B6 B11 1.7(3) . . . . ? B3 B1 B6 B2 37.5(3) . . . . ? B5 B1 B6 B2 138.2(3) . . . . ? B4 B1 B6 B2 100.8(3) . . . . ? B3 B1 B6 B5 -100.7(3) . . . . ? B2 B1 B6 B5 -138.2(3) . . . . ? B4 B1 B6 B5 -37.3(2) . . . . ? B6 B2 C7 C8 140.9(3) . . . . ? B1 B2 C7 C8 99.0(3) . . . . ? B3 B2 C7 C8 37.3(2) . . . . ? C8 B2 C7 B11 -103.6(3) . . . . ? B6 B2 C7 B11 37.4(3) . . . . ? B1 B2 C7 B11 -4.6(4) . . . . ? B3 B2 C7 B11 -66.3(3) . . . . ? C8 B2 C7 B6 -140.9(3) . . . . ? B1 B2 C7 B6 -41.9(3) . . . . ? B3 B2 C7 B6 -103.7(3) . . . . ? C8 B2 C7 Ta1 -19.8(3) . . . . ? B6 B2 C7 Ta1 121.2(3) . . . . ? B1 B2 C7 Ta1 79.2(3) . . . . ? B3 B2 C7 Ta1 17.5(4) . . . . ? B11 B6 C7 C8 103.9(3) . . . . ? B2 B6 C7 C8 -37.7(3) . . . . ? B5 B6 C7 C8 65.9(3) . . . . ? B1 B6 C7 C8 4.0(3) . . . . ? B2 B6 C7 B11 -141.6(3) . . . . ? B5 B6 C7 B11 -38.0(2) . . . . ? B1 B6 C7 B11 -99.9(3) . . . . ? B11 B6 C7 B2 141.6(3) . . . . ? B5 B6 C7 B2 103.6(3) . . . . ? B1 B6 C7 B2 41.7(3) . . . . ? B11 B6 C7 Ta1 20.3(3) . . . . ? B2 B6 C7 Ta1 -121.3(3) . . . . ? B5 B6 C7 Ta1 -17.7(4) . . . . ? B1 B6 C7 Ta1 -79.6(3) . . . . ? O3 Ta1 C7 C8 -68.6(3) . . . . ? O1 Ta1 C7 C8 165.10(16) . . . . ? O2 Ta1 C7 C8 64.57(17) . . . . ? B9 Ta1 C7 C8 -38.07(17) . . . . ? B10 Ta1 C7 C8 -85.30(18) . . . . ? B11 Ta1 C7 C8 -123.7(2) . . . . ? O3 Ta1 C7 B11 55.1(3) . . . . ? O1 Ta1 C7 B11 -71.21(17) . . . . ? O2 Ta1 C7 B11 -171.74(16) . . . . ? B9 Ta1 C7 B11 85.63(18) . . . . ? B10 Ta1 C7 B11 38.40(16) . . . . ? C8 Ta1 C7 B11 123.7(2) . . . . ? O3 Ta1 C7 B2 -50.0(4) . . . . ? O1 Ta1 C7 B2 -176.3(3) . . . . ? O2 Ta1 C7 B2 83.2(3) . . . . ? B9 Ta1 C7 B2 -19.4(3) . . . . ? B10 Ta1 C7 B2 -66.6(3) . . . . ? B11 Ta1 C7 B2 -105.0(3) . . . . ? C8 Ta1 C7 B2 18.6(2) . . . . ? O3 Ta1 C7 B6 35.8(5) . . . . ? O1 Ta1 C7 B6 -90.4(3) . . . . ? O2 Ta1 C7 B6 169.1(3) . . . . ? B9 Ta1 C7 B6 66.4(3) . . . . ? B10 Ta1 C7 B6 19.2(3) . . . . ? B11 Ta1 C7 B6 -19.2(3) . . . . ? C8 Ta1 C7 B6 104.5(3) . . . . ? B11 C7 C8 B9 0.0(3) . . . . ? B2 C7 C8 B9 -106.6(3) . . . . ? B6 C7 C8 B9 -69.2(3) . . . . ? Ta1 C7 C8 B9 57.58(19) . . . . ? B11 C7 C8 B3 66.3(3) . . . . ? B2 C7 C8 B3 -40.3(3) . . . . ? B6 C7 C8 B3 -2.9(3) . . . . ? Ta1 C7 C8 B3 123.9(2) . . . . ? B11 C7 C8 B2 106.6(3) . . . . ? B6 C7 C8 B2 37.4(3) . . . . ? Ta1 C7 C8 B2 164.2(2) . . . . ? B11 C7 C8 Ta1 -57.60(19) . . . . ? B2 C7 C8 Ta1 -164.2(2) . . . . ? B6 C7 C8 Ta1 -126.8(2) . . . . ? B1 B3 C8 C7 0.4(4) . . . . ? B9 B3 C8 C7 -101.7(3) . . . . ? B2 B3 C8 C7 39.9(2) . . . . ? B4 B3 C8 C7 -62.5(3) . . . . ? B1 B3 C8 B9 102.1(3) . . . . ? B2 B3 C8 B9 141.6(3) . . . . ? B4 B3 C8 B9 39.2(3) . . . . ? B1 B3 C8 B2 -39.5(3) . . . . ? B9 B3 C8 B2 -141.6(3) . . . . ? B4 B3 C8 B2 -102.4(3) . . . . ? B1 B3 C8 Ta1 81.3(4) . . . . ? B9 B3 C8 Ta1 -20.8(3) . . . . ? B2 B3 C8 Ta1 120.8(3) . . . . ? B4 B3 C8 Ta1 18.4(4) . . . . ? B6 B2 C8 C7 -34.0(3) . . . . ? B1 B2 C8 C7 -96.9(3) . . . . ? B3 B2 C8 C7 -136.3(3) . . . . ? C7 B2 C8 B9 99.5(3) . . . . ? B6 B2 C8 B9 65.5(4) . . . . ? B1 B2 C8 B9 2.6(4) . . . . ? B3 B2 C8 B9 -36.7(3) . . . . ? C7 B2 C8 B3 136.3(3) . . . . ? B6 B2 C8 B3 102.2(3) . . . . ? B1 B2 C8 B3 39.4(3) . . . . ? C7 B2 C8 Ta1 19.7(3) . . . . ? B6 B2 C8 Ta1 -14.3(4) . . . . ? B1 B2 C8 Ta1 -77.2(4) . . . . ? B3 B2 C8 Ta1 -116.6(3) . . . . ? O3 Ta1 C8 C7 152.77(15) . . . . ? O1 Ta1 C8 C7 -19.3(2) . . . . ? O2 Ta1 C8 C7 -114.02(17) . . . . ? B9 Ta1 C8 C7 120.4(2) . . . . ? B10 Ta1 C8 C7 79.21(17) . . . . ? B11 Ta1 C8 C7 34.45(16) . . . . ? O3 Ta1 C8 B9 32.4(2) . . . . ? O1 Ta1 C8 B9 -139.73(16) . . . . ? O2 Ta1 C8 B9 125.58(17) . . . . ? B10 Ta1 C8 B9 -41.19(16) . . . . ? B11 Ta1 C8 B9 -85.95(17) . . . . ? C7 Ta1 C8 B9 -120.4(2) . . . . ? O3 Ta1 C8 B3 52.2(3) . . . . ? O1 Ta1 C8 B3 -119.9(3) . . . . ? O2 Ta1 C8 B3 145.4(3) . . . . ? B9 Ta1 C8 B3 19.8(3) . . . . ? B10 Ta1 C8 B3 -21.3(3) . . . . ? B11 Ta1 C8 B3 -66.1(3) . . . . ? C7 Ta1 C8 B3 -100.6(3) . . . . ? O3 Ta1 C8 B2 134.6(3) . . . . ? O1 Ta1 C8 B2 -37.5(3) . . . . ? O2 Ta1 C8 B2 -132.2(3) . . . . ? B9 Ta1 C8 B2 102.2(3) . . . . ? B10 Ta1 C8 B2 61.0(3) . . . . ? B11 Ta1 C8 B2 16.3(3) . . . . ? C7 Ta1 C8 B2 -18.2(3) . . . . ? C7 C8 B9 B4 63.1(3) . . . . ? B3 C8 B9 B4 -39.3(2) . . . . ? B2 C8 B9 B4 -2.7(3) . . . . ? Ta1 C8 B9 B4 122.9(2) . . . . ? C7 C8 B9 B3 102.5(3) . . . . ? B2 C8 B9 B3 36.6(3) . . . . ? Ta1 C8 B9 B3 162.2(2) . . . . ? C7 C8 B9 B10 0.4(3) . . . . ? B3 C8 B9 B10 -102.1(3) . . . . ? B2 C8 B9 B10 -65.5(3) . . . . ? Ta1 C8 B9 B10 60.11(17) . . . . ? C7 C8 B9 Ta1 -59.72(18) . . . . ? B3 C8 B9 Ta1 -162.2(2) . . . . ? B2 C8 B9 Ta1 -125.6(3) . . . . ? B3 B4 B9 C8 38.8(2) . . . . ? B1 B4 B9 C8 1.7(3) . . . . ? B5 B4 B9 C8 -61.2(3) . . . . ? B10 B4 B9 C8 -99.0(2) . . . . ? B1 B4 B9 B3 -37.2(3) . . . . ? B5 B4 B9 B3 -100.1(3) . . . . ? B10 B4 B9 B3 -137.9(3) . . . . ? B3 B4 B9 B10 137.9(3) . . . . ? B1 B4 B9 B10 100.7(3) . . . . ? B5 B4 B9 B10 37.8(2) . . . . ? B3 B4 B9 Ta1 116.2(3) . . . . ? B1 B4 B9 Ta1 79.0(3) . . . . ? B5 B4 B9 Ta1 16.1(4) . . . . ? B10 B4 B9 Ta1 -21.7(2) . . . . ? B1 B3 B9 C8 -97.7(3) . . . . ? B2 B3 B9 C8 -34.2(2) . . . . ? B4 B3 B9 C8 -135.2(3) . . . . ? C8 B3 B9 B4 135.2(3) . . . . ? B1 B3 B9 B4 37.5(3) . . . . ? B2 B3 B9 B4 101.0(3) . . . . ? C8 B3 B9 B10 97.5(3) . . . . ? B1 B3 B9 B10 -0.2(4) . . . . ? B2 B3 B9 B10 63.2(3) . . . . ? B4 B3 B9 B10 -37.8(2) . . . . ? C8 B3 B9 Ta1 21.2(2) . . . . ? B1 B3 B9 Ta1 -76.5(3) . . . . ? B2 B3 B9 Ta1 -13.1(4) . . . . ? B4 B3 B9 Ta1 -114.1(3) . . . . ? O3 Ta1 B9 C8 -155.71(16) . . . . ? O1 Ta1 B9 C8 86.8(2) . . . . ? O2 Ta1 B9 C8 -55.49(17) . . . . ? B10 Ta1 B9 C8 116.1(2) . . . . ? B11 Ta1 B9 C8 76.78(17) . . . . ? C7 Ta1 B9 C8 35.35(16) . . . . ? O3 Ta1 B9 B4 108.4(3) . . . . ? O1 Ta1 B9 B4 -9.1(4) . . . . ? O2 Ta1 B9 B4 -151.4(3) . . . . ? B10 Ta1 B9 B4 20.1(2) . . . . ? B11 Ta1 B9 B4 -19.1(3) . . . . ? C8 Ta1 B9 B4 -95.9(3) . . . . ? C7 Ta1 B9 B4 -60.6(3) . . . . ? O3 Ta1 B9 B3 -174.8(3) . . . . ? O1 Ta1 B9 B3 67.7(4) . . . . ? O2 Ta1 B9 B3 -74.6(3) . . . . ? B10 Ta1 B9 B3 96.9(3) . . . . ? B11 Ta1 B9 B3 57.6(2) . . . . ? C8 Ta1 B9 B3 -19.1(2) . . . . ? C7 Ta1 B9 B3 16.2(2) . . . . ? O3 Ta1 B9 B10 88.22(16) . . . . ? O1 Ta1 B9 B10 -29.2(3) . . . . ? O2 Ta1 B9 B10 -171.56(15) . . . . ? B11 Ta1 B9 B10 -39.29(16) . . . . ? C8 Ta1 B9 B10 -116.1(2) . . . . ? C7 Ta1 B9 B10 -80.71(17) . . . . ? B6 B5 B10 B11 34.3(2) . . . . ? B1 B5 B10 B11 98.2(3) . . . . ? B4 B5 B10 B11 135.3(2) . . . . ? B11 B5 B10 B9 -97.5(2) . . . . ? B6 B5 B10 B9 -63.2(3) . . . . ? B1 B5 B10 B9 0.8(3) . . . . ? B4 B5 B10 B9 37.8(2) . . . . ? B11 B5 B10 B4 -135.3(2) . . . . ? B6 B5 B10 B4 -101.0(3) . . . . ? B1 B5 B10 B4 -37.0(2) . . . . ? B11 B5 B10 Ta1 -22.3(2) . . . . ? B6 B5 B10 Ta1 12.0(3) . . . . ? B1 B5 B10 Ta1 75.9(3) . . . . ? B4 B5 B10 Ta1 112.9(3) . . . . ? C8 B9 B10 B11 -0.6(3) . . . . ? B4 B9 B10 B11 -100.1(2) . . . . ? B3 B9 B10 B11 -62.4(3) . . . . ? Ta1 B9 B10 B11 61.06(17) . . . . ? C8 B9 B10 B5 61.5(3) . . . . ? B4 B9 B10 B5 -38.0(2) . . . . ? B3 B9 B10 B5 -0.3(3) . . . . ? Ta1 B9 B10 B5 123.1(2) . . . . ? C8 B9 B10 B4 99.5(3) . . . . ? B3 B9 B10 B4 37.7(3) . . . . ? Ta1 B9 B10 B4 161.2(2) . . . . ? C8 B9 B10 Ta1 -61.64(17) . . . . ? B4 B9 B10 Ta1 -161.2(2) . . . . ? B3 B9 B10 Ta1 -123.5(2) . . . . ? B9 B4 B10 B11 98.2(2) . . . . ? B3 B4 B10 B11 60.6(3) . . . . ? B1 B4 B10 B11 -2.5(3) . . . . ? B5 B4 B10 B11 -39.1(2) . . . . ? B9 B4 B10 B5 137.3(3) . . . . ? B3 B4 B10 B5 99.7(3) . . . . ? B1 B4 B10 B5 36.6(2) . . . . ? B3 B4 B10 B9 -37.6(3) . . . . ? B1 B4 B10 B9 -100.7(3) . . . . ? B5 B4 B10 B9 -137.3(3) . . . . ? B9 B4 B10 Ta1 21.3(2) . . . . ? B3 B4 B10 Ta1 -16.3(4) . . . . ? B1 B4 B10 Ta1 -79.4(3) . . . . ? B5 B4 B10 Ta1 -116.0(3) . . . . ? O3 Ta1 B10 B11 150.45(15) . . . . ? O1 Ta1 B10 B11 48.80(16) . . . . ? O2 Ta1 B10 B11 -101.1(2) . . . . ? B9 Ta1 B10 B11 -116.2(2) . . . . ? C8 Ta1 B10 B11 -76.93(17) . . . . ? C7 Ta1 B10 B11 -35.75(15) . . . . ? O3 Ta1 B10 B5 170.8(2) . . . . ? O1 Ta1 B10 B5 69.1(2) . . . . ? O2 Ta1 B10 B5 -80.8(3) . . . . ? B9 Ta1 B10 B5 -95.8(3) . . . . ? B11 Ta1 B10 B5 20.3(2) . . . . ? C8 Ta1 B10 B5 -56.6(2) . . . . ? C7 Ta1 B10 B5 -15.4(2) . . . . ? O3 Ta1 B10 B9 -93.39(17) . . . . ? O1 Ta1 B10 B9 164.96(16) . . . . ? O2 Ta1 B10 B9 15.0(3) . . . . ? B11 Ta1 B10 B9 116.2(2) . . . . ? C8 Ta1 B10 B9 39.22(17) . . . . ? C7 Ta1 B10 B9 80.40(18) . . . . ? O3 Ta1 B10 B4 -113.1(2) . . . . ? O1 Ta1 B10 B4 145.2(2) . . . . ? O2 Ta1 B10 B4 -4.7(4) . . . . ? B9 Ta1 B10 B4 -19.7(2) . . . . ? B11 Ta1 B10 B4 96.4(3) . . . . ? C8 Ta1 B10 B4 19.5(2) . . . . ? C7 Ta1 B10 B4 60.7(2) . . . . ? C8 C7 B11 B10 -0.4(3) . . . . ? B2 C7 B11 B10 68.6(3) . . . . ? B6 C7 B11 B10 105.6(3) . . . . ? Ta1 C7 B11 B10 -58.11(17) . . . . ? C8 C7 B11 B5 -65.9(3) . . . . ? B2 C7 B11 B5 3.1(4) . . . . ? B6 C7 B11 B5 40.1(2) . . . . ? Ta1 C7 B11 B5 -123.6(2) . . . . ? C8 C7 B11 B6 -106.0(3) . . . . ? B2 C7 B11 B6 -37.0(3) . . . . ? Ta1 C7 B11 B6 -163.8(2) . . . . ? C8 C7 B11 Ta1 57.74(19) . . . . ? B2 C7 B11 Ta1 126.8(3) . . . . ? B6 C7 B11 Ta1 163.8(2) . . . . ? B5 B10 B11 C7 -101.0(2) . . . . ? B9 B10 B11 C7 0.6(3) . . . . ? B4 B10 B11 C7 -61.5(3) . . . . ? Ta1 B10 B11 C7 60.09(18) . . . . ? B9 B10 B11 B5 101.6(2) . . . . ? B4 B10 B11 B5 39.5(2) . . . . ? Ta1 B10 B11 B5 161.10(19) . . . . ? B5 B10 B11 B6 -35.8(2) . . . . ? B9 B10 B11 B6 65.8(3) . . . . ? B4 B10 B11 B6 3.7(3) . . . . ? Ta1 B10 B11 B6 125.3(2) . . . . ? B5 B10 B11 Ta1 -161.10(19) . . . . ? B9 B10 B11 Ta1 -59.51(17) . . . . ? B4 B10 B11 Ta1 -121.6(2) . . . . ? B6 B5 B11 C7 -40.0(2) . . . . ? B10 B5 B11 C7 101.9(2) . . . . ? B1 B5 B11 C7 -0.3(3) . . . . ? B4 B5 B11 C7 62.5(3) . . . . ? B6 B5 B11 B10 -141.8(3) . . . . ? B1 B5 B11 B10 -102.2(3) . . . . ? B4 B5 B11 B10 -39.4(2) . . . . ? B10 B5 B11 B6 141.8(3) . . . . ? B1 B5 B11 B6 39.7(3) . . . . ? B4 B5 B11 B6 102.5(3) . . . . ? B6 B5 B11 Ta1 -119.8(3) . . . . ? B10 B5 B11 Ta1 22.0(2) . . . . ? B1 B5 B11 Ta1 -80.1(3) . . . . ? B4 B5 B11 Ta1 -17.3(3) . . . . ? B2 B6 B11 C7 33.5(3) . . . . ? B5 B6 B11 C7 135.6(3) . . . . ? B1 B6 B11 C7 96.2(3) . . . . ? C7 B6 B11 B10 -99.6(3) . . . . ? B2 B6 B11 B10 -66.1(3) . . . . ? B5 B6 B11 B10 36.0(2) . . . . ? B1 B6 B11 B10 -3.4(3) . . . . ? C7 B6 B11 B5 -135.6(3) . . . . ? B2 B6 B11 B5 -102.1(3) . . . . ? B1 B6 B11 B5 -39.4(2) . . . . ? C7 B6 B11 Ta1 -20.1(3) . . . . ? B2 B6 B11 Ta1 13.4(4) . . . . ? B5 B6 B11 Ta1 115.5(3) . . . . ? B1 B6 B11 Ta1 76.0(3) . . . . ? O3 Ta1 B11 C7 -157.51(15) . . . . ? O1 Ta1 B11 C7 106.32(17) . . . . ? O2 Ta1 B11 C7 11.5(2) . . . . ? B9 Ta1 B11 C7 -78.79(18) . . . . ? B10 Ta1 B11 C7 -119.9(2) . . . . ? C8 Ta1 B11 C7 -34.24(17) . . . . ? O3 Ta1 B11 B10 -37.62(19) . . . . ? O1 Ta1 B11 B10 -133.79(16) . . . . ? O2 Ta1 B11 B10 131.37(15) . . . . ? B9 Ta1 B11 B10 41.11(16) . . . . ? C8 Ta1 B11 B10 85.65(17) . . . . ? C7 Ta1 B11 B10 119.9(2) . . . . ? O3 Ta1 B11 B5 -58.5(3) . . . . ? O1 Ta1 B11 B5 -154.7(3) . . . . ? O2 Ta1 B11 B5 110.5(2) . . . . ? B9 Ta1 B11 B5 20.2(2) . . . . ? B10 Ta1 B11 B5 -20.9(2) . . . . ? C8 Ta1 B11 B5 64.8(2) . . . . ? C7 Ta1 B11 B5 99.0(3) . . . . ? O3 Ta1 B11 B6 -139.0(3) . . . . ? O1 Ta1 B11 B6 124.8(3) . . . . ? O2 Ta1 B11 B6 30.0(3) . . . . ? B9 Ta1 B11 B6 -60.3(3) . . . . ? B10 Ta1 B11 B6 -101.4(3) . . . . ? C8 Ta1 B11 B6 -15.8(3) . . . . ? C7 Ta1 B11 B6 18.5(2) . . . . ? O3 Ta1 O1 C11 -101.6(4) . . . . ? O2 Ta1 O1 C11 156.9(4) . . . . ? B9 Ta1 O1 C11 14.0(5) . . . . ? B10 Ta1 O1 C11 -6.8(4) . . . . ? B11 Ta1 O1 C11 23.6(4) . . . . ? C8 Ta1 O1 C11 72.2(4) . . . . ? C7 Ta1 O1 C11 60.3(4) . . . . ? Ta1 O1 C11 C16 74.8(5) . . . . ? Ta1 O1 C11 C12 -106.7(4) . . . . ? O1 C11 C12 C13 -179.7(3) . . . . ? C16 C11 C12 C13 -1.4(5) . . . . ? O1 C11 C12 C17 0.7(5) . . . . ? C16 C11 C12 C17 179.1(3) . . . . ? C11 C12 C13 C14 1.1(5) . . . . ? C17 C12 C13 C14 -179.3(4) . . . . ? C12 C13 C14 C15 -0.4(6) . . . . ? C13 C14 C15 C16 -0.2(6) . . . . ? O1 C11 C16 C15 179.2(3) . . . . ? C12 C11 C16 C15 0.8(5) . . . . ? O1 C11 C16 C18 -2.0(4) . . . . ? C12 C11 C16 C18 179.6(3) . . . . ? C14 C15 C16 C11 0.0(5) . . . . ? C14 C15 C16 C18 -178.8(3) . . . . ? O3 Ta1 O2 C21 99.5(4) . . . . ? O1 Ta1 O2 C21 -157.8(4) . . . . ? B9 Ta1 O2 C21 4.0(4) . . . . ? B10 Ta1 O2 C21 -6.6(5) . . . . ? B11 Ta1 O2 C21 -71.5(4) . . . . ? C8 Ta1 O2 C21 -29.6(4) . . . . ? C7 Ta1 O2 C21 -64.4(4) . . . . ? Ta1 O2 C21 C26 108.7(4) . . . . ? Ta1 O2 C21 C22 -72.3(4) . . . . ? O2 C21 C22 C23 179.3(2) . . . . ? C26 C21 C22 C23 -1.8(4) . . . . ? O2 C21 C22 C27 -2.2(4) . . . . ? C26 C21 C22 C27 176.7(3) . . . . ? C21 C22 C23 C24 0.7(5) . . . . ? C27 C22 C23 C24 -177.8(3) . . . . ? C22 C23 C24 C25 0.7(6) . . . . ? C23 C24 C25 C26 -1.0(6) . . . . ? C24 C25 C26 C21 0.0(5) . . . . ? C24 C25 C26 C28 -179.5(3) . . . . ? O2 C21 C26 C25 -179.6(3) . . . . ? C22 C21 C26 C25 1.4(5) . . . . ? O2 C21 C26 C28 -0.1(4) . . . . ? C22 C21 C26 C28 -179.0(3) . . . . ? O1 Ta1 O3 C31 -67.5(7) . . . . ? O2 Ta1 O3 C31 34.8(7) . . . . ? B9 Ta1 O3 C31 139.5(7) . . . . ? B10 Ta1 O3 C31 -177.1(7) . . . . ? B11 Ta1 O3 C31 -153.2(7) . . . . ? C8 Ta1 O3 C31 118.7(7) . . . . ? C7 Ta1 O3 C31 167.5(6) . . . . ? Ta1 O3 C31 C36 -156.4(6) . . . . ? Ta1 O3 C31 C32 22.6(8) . . . . ? O3 C31 C32 C33 179.3(2) . . . . ? C36 C31 C32 C33 -1.8(4) . . . . ? O3 C31 C32 C37 -2.6(4) . . . . ? C36 C31 C32 C37 176.3(3) . . . . ? C31 C32 C33 C34 0.8(4) . . . . ? C37 C32 C33 C34 -177.2(3) . . . . ? C32 C33 C34 C35 0.8(5) . . . . ? C33 C34 C35 C36 -1.5(5) . . . . ? O3 C31 C36 C35 179.9(3) . . . . ? C32 C31 C36 C35 1.1(4) . . . . ? O3 C31 C36 C38 0.5(4) . . . . ? C32 C31 C36 C38 -178.4(3) . . . . ? C34 C35 C36 C31 0.6(5) . . . . ? C34 C35 C36 C38 -179.9(3) . . . . ? B73 B71 B72 C78 -40.4(2) . . . . ? B74 B71 B72 C78 -2.7(3) . . . . ? B76 B71 B72 C78 97.5(3) . . . . ? B75 B71 B72 C78 60.2(3) . . . . ? B73 B71 B72 C77 -98.9(3) . . . . ? B74 B71 B72 C77 -61.3(3) . . . . ? B76 B71 B72 C77 38.9(2) . . . . ? B75 B71 B72 C77 1.6(4) . . . . ? B73 B71 B72 B76 -137.8(2) . . . . ? B74 B71 B72 B76 -100.2(3) . . . . ? B75 B71 B72 B76 -37.3(2) . . . . ? B74 B71 B72 B73 37.7(2) . . . . ? B76 B71 B72 B73 137.8(2) . . . . ? B75 B71 B72 B73 100.6(3) . . . . ? B72 B71 B73 C78 40.6(2) . . . . ? B74 B71 B73 C78 -97.2(3) . . . . ? B76 B71 B73 C78 3.1(3) . . . . ? B75 B71 B73 C78 -60.0(3) . . . . ? B72 B71 B73 B79 98.4(3) . . . . ? B74 B71 B73 B79 -39.4(2) . . . . ? B76 B71 B73 B79 60.9(3) . . . . ? B75 B71 B73 B79 -2.2(3) . . . . ? B74 B71 B73 B72 -137.8(2) . . . . ? B76 B71 B73 B72 -37.5(2) . . . . ? B75 B71 B73 B72 -100.6(3) . . . . ? B72 B71 B73 B74 137.8(2) . . . . ? B76 B71 B73 B74 100.3(3) . . . . ? B75 B71 B73 B74 37.2(2) . . . . ? C77 B72 B73 C78 -32.6(2) . . . . ? B76 B72 B73 C78 -94.7(2) . . . . ? B71 B72 B73 C78 -132.6(2) . . . . ? C78 B72 B73 B79 32.8(2) . . . . ? C77 B72 B73 B79 0.2(3) . . . . ? B76 B72 B73 B79 -61.9(3) . . . . ? B71 B72 B73 B79 -99.7(2) . . . . ? C78 B72 B73 B71 132.6(2) . . . . ? C77 B72 B73 B71 100.0(3) . . . . ? B76 B72 B73 B71 37.9(2) . . . . ? C78 B72 B73 B74 94.9(2) . . . . ? C77 B72 B73 B74 62.3(3) . . . . ? B76 B72 B73 B74 0.2(3) . . . . ? B71 B72 B73 B74 -37.7(2) . . . . ? C78 B73 B74 B79 -35.8(2) . . . . ? B71 B73 B74 B79 -134.7(3) . . . . ? B72 B73 B74 B79 -97.1(2) . . . . ? C78 B73 B74 B75 61.0(3) . . . . ? B79 B73 B74 B75 96.8(2) . . . . ? B71 B73 B74 B75 -37.9(2) . . . . ? B72 B73 B74 B75 -0.3(3) . . . . ? C78 B73 B74 B71 98.9(3) . . . . ? B79 B73 B74 B71 134.7(3) . . . . ? B72 B73 B74 B71 37.7(2) . . . . ? C78 B73 B74 B80 -2.5(3) . . . . ? B79 B73 B74 B80 33.3(2) . . . . ? B71 B73 B74 B80 -101.4(3) . . . . ? B72 B73 B74 B80 -63.7(3) . . . . ? B73 B71 B74 B79 39.3(2) . . . . ? B72 B71 B74 B79 1.6(3) . . . . ? B76 B71 B74 B79 -61.4(3) . . . . ? B75 B71 B74 B79 -98.7(2) . . . . ? B73 B71 B74 B75 138.1(2) . . . . ? B72 B71 B74 B75 100.4(3) . . . . ? B76 B71 B74 B75 37.3(2) . . . . ? B72 B71 B74 B73 -37.7(2) . . . . ? B76 B71 B74 B73 -100.7(3) . . . . ? B75 B71 B74 B73 -138.1(2) . . . . ? B73 B71 B74 B80 100.4(3) . . . . ? B72 B71 B74 B80 62.7(3) . . . . ? B76 B71 B74 B80 -0.3(3) . . . . ? B75 B71 B74 B80 -37.7(2) . . . . ? B79 B74 B75 B81 -1.2(3) . . . . ? B73 B74 B75 B81 -63.2(3) . . . . ? B71 B74 B75 B81 -100.8(3) . . . . ? B80 B74 B75 B81 37.2(2) . . . . ? B79 B74 B75 B80 -38.3(2) . . . . ? B73 B74 B75 B80 -100.4(2) . . . . ? B71 B74 B75 B80 -138.0(2) . . . . ? B79 B74 B75 B76 62.3(3) . . . . ? B73 B74 B75 B76 0.2(3) . . . . ? B71 B74 B75 B76 -37.3(2) . . . . ? B80 B74 B75 B76 100.6(3) . . . . ? B79 B74 B75 B71 99.6(3) . . . . ? B73 B74 B75 B71 37.5(2) . . . . ? B80 B74 B75 B71 138.0(2) . . . . ? B73 B71 B75 B74 -37.4(2) . . . . ? B72 B71 B75 B74 -100.7(3) . . . . ? B76 B71 B75 B74 -138.0(2) . . . . ? B73 B71 B75 B81 63.6(3) . . . . ? B72 B71 B75 B81 0.3(3) . . . . ? B74 B71 B75 B81 101.1(3) . . . . ? B76 B71 B75 B81 -36.9(2) . . . . ? B73 B71 B75 B80 0.3(3) . . . . ? B72 B71 B75 B80 -63.0(3) . . . . ? B74 B71 B75 B80 37.7(2) . . . . ? B76 B71 B75 B80 -100.2(3) . . . . ? B73 B71 B75 B76 100.6(3) . . . . ? B72 B71 B75 B76 37.2(3) . . . . ? B74 B71 B75 B76 138.0(2) . . . . ? C78 B72 B76 C77 36.8(2) . . . . ? B73 B72 B76 C77 97.7(3) . . . . ? B71 B72 B76 C77 135.4(3) . . . . ? C78 B72 B76 B71 -98.6(3) . . . . ? C77 B72 B76 B71 -135.4(3) . . . . ? B73 B72 B76 B71 -37.7(2) . . . . ? C78 B72 B76 B75 -61.0(3) . . . . ? C77 B72 B76 B75 -97.8(3) . . . . ? B73 B72 B76 B75 0.0(3) . . . . ? B71 B72 B76 B75 37.6(2) . . . . ? C78 B72 B76 B81 2.4(3) . . . . ? C77 B72 B76 B81 -34.4(2) . . . . ? B73 B72 B76 B81 63.4(3) . . . . ? B71 B72 B76 B81 101.0(3) . . . . ? B73 B71 B76 C77 -1.8(3) . . . . ? B72 B71 B76 C77 -39.4(2) . . . . ? B74 B71 B76 C77 61.5(3) . . . . ? B75 B71 B76 C77 98.8(3) . . . . ? B73 B71 B76 B72 37.6(2) . . . . ? B74 B71 B76 B72 100.9(3) . . . . ? B75 B71 B76 B72 138.1(3) . . . . ? B73 B71 B76 B75 -100.5(3) . . . . ? B72 B71 B76 B75 -138.1(3) . . . . ? B74 B71 B76 B75 -37.2(2) . . . . ? B73 B71 B76 B81 -63.6(3) . . . . ? B72 B71 B76 B81 -101.2(3) . . . . ? B74 B71 B76 B81 -0.3(3) . . . . ? B75 B71 B76 B81 36.9(2) . . . . ? B74 B75 B76 C77 -63.1(3) . . . . ? B81 B75 B76 C77 38.4(2) . . . . ? B80 B75 B76 C77 0.5(3) . . . . ? B71 B75 B76 C77 -100.4(3) . . . . ? B74 B75 B76 B72 -0.1(3) . . . . ? B81 B75 B76 B72 101.4(3) . . . . ? B80 B75 B76 B72 63.6(3) . . . . ? B71 B75 B76 B72 -37.4(2) . . . . ? B74 B75 B76 B71 37.3(2) . . . . ? B81 B75 B76 B71 138.8(2) . . . . ? B80 B75 B76 B71 100.9(3) . . . . ? B74 B75 B76 B81 -101.6(2) . . . . ? B80 B75 B76 B81 -37.9(2) . . . . ? B71 B75 B76 B81 -138.8(2) . . . . ? B72 B76 C77 C78 -39.6(2) . . . . ? B71 B76 C77 C78 -0.3(3) . . . . ? B75 B76 C77 C78 62.8(3) . . . . ? B81 B76 C77 C78 101.7(2) . . . . ? B72 B76 C77 B81 -141.3(3) . . . . ? B71 B76 C77 B81 -102.0(3) . . . . ? B75 B76 C77 B81 -38.9(2) . . . . ? B71 B76 C77 B72 39.2(2) . . . . ? B75 B76 C77 B72 102.3(3) . . . . ? B81 B76 C77 B72 141.3(3) . . . . ? B72 B76 C77 Ta2 -117.4(3) . . . . ? B71 B76 C77 Ta2 -78.2(3) . . . . ? B75 B76 C77 Ta2 -15.1(4) . . . . ? B81 B76 C77 Ta2 23.8(2) . . . . ? B76 B72 C77 C78 135.6(3) . . . . ? B73 B72 C77 C78 33.5(2) . . . . ? B71 B72 C77 C78 96.1(3) . . . . ? C78 B72 C77 B81 -99.3(3) . . . . ? B76 B72 C77 B81 36.3(3) . . . . ? B73 B72 C77 B81 -65.8(3) . . . . ? B71 B72 C77 B81 -3.1(4) . . . . ? C78 B72 C77 B76 -135.6(3) . . . . ? B73 B72 C77 B76 -102.1(3) . . . . ? B71 B72 C77 B76 -39.5(3) . . . . ? C78 B72 C77 Ta2 -18.8(2) . . . . ? B76 B72 C77 Ta2 116.9(3) . . . . ? B73 B72 C77 Ta2 14.8(4) . . . . ? B71 B72 C77 Ta2 77.4(3) . . . . ? O4 Ta2 C77 C78 174.81(15) . . . . ? O6 Ta2 C77 C78 -41.9(3) . . . . ? O5 Ta2 C77 C78 74.46(16) . . . . ? B79 Ta2 C77 C78 -34.70(15) . . . . ? B80 Ta2 C77 C78 -79.43(17) . . . . ? B81 Ta2 C77 C78 -119.3(2) . . . . ? O4 Ta2 C77 B81 -65.91(16) . . . . ? O6 Ta2 C77 B81 77.4(3) . . . . ? O5 Ta2 C77 B81 -166.26(16) . . . . ? B79 Ta2 C77 B81 84.58(17) . . . . ? B80 Ta2 C77 B81 39.85(16) . . . . ? C78 Ta2 C77 B81 119.3(2) . . . . ? O4 Ta2 C77 B76 -88.2(3) . . . . ? O6 Ta2 C77 B76 55.1(4) . . . . ? O5 Ta2 C77 B76 171.4(3) . . . . ? B79 Ta2 C77 B76 62.3(3) . . . . ? B80 Ta2 C77 B76 17.6(3) . . . . ? C78 Ta2 C77 B76 97.0(3) . . . . ? B81 Ta2 C77 B76 -22.3(2) . . . . ? O4 Ta2 C77 B72 -167.9(3) . . . . ? O6 Ta2 C77 B72 -24.6(4) . . . . ? O5 Ta2 C77 B72 91.8(3) . . . . ? B79 Ta2 C77 B72 -17.4(2) . . . . ? B80 Ta2 C77 B72 -62.1(3) . . . . ? C78 Ta2 C77 B72 17.3(2) . . . . ? B81 Ta2 C77 B72 -102.0(3) . . . . ? B81 C77 C78 B79 -1.5(3) . . . . ? B76 C77 C78 B79 -66.7(3) . . . . ? B72 C77 C78 B79 -106.4(3) . . . . ? Ta2 C77 C78 B79 57.96(18) . . . . ? B81 C77 C78 B73 67.7(3) . . . . ? B76 C77 C78 B73 2.5(3) . . . . ? B72 C77 C78 B73 -37.3(3) . . . . ? Ta2 C77 C78 B73 127.1(2) . . . . ? B81 C77 C78 B72 105.0(3) . . . . ? B76 C77 C78 B72 39.7(2) . . . . ? Ta2 C77 C78 B72 164.4(2) . . . . ? B81 C77 C78 Ta2 -59.43(18) . . . . ? B76 C77 C78 Ta2 -124.6(2) . . . . ? B72 C77 C78 Ta2 -164.4(2) . . . . ? B71 B73 C78 B79 99.5(3) . . . . ? B72 B73 C78 B79 140.6(3) . . . . ? B74 B73 C78 B79 37.5(2) . . . . ? B79 B73 C78 C77 -103.0(3) . . . . ? B71 B73 C78 C77 -3.5(3) . . . . ? B72 B73 C78 C77 37.6(3) . . . . ? B74 B73 C78 C77 -65.5(3) . . . . ? B79 B73 C78 B72 -140.6(3) . . . . ? B71 B73 C78 B72 -41.1(2) . . . . ? B74 B73 C78 B72 -103.1(3) . . . . ? B79 B73 C78 Ta2 -18.3(2) . . . . ? B71 B73 C78 Ta2 81.3(3) . . . . ? B72 B73 C78 Ta2 122.4(3) . . . . ? B74 B73 C78 Ta2 19.3(4) . . . . ? C77 B72 C78 B79 103.4(3) . . . . ? B76 B72 C78 B79 65.2(3) . . . . ? B73 B72 C78 B79 -38.1(2) . . . . ? B71 B72 C78 B79 2.9(3) . . . . ? B76 B72 C78 C77 -38.1(2) . . . . ? B73 B72 C78 C77 -141.5(3) . . . . ? B71 B72 C78 C77 -100.4(3) . . . . ? C77 B72 C78 B73 141.5(3) . . . . ? B76 B72 C78 B73 103.4(3) . . . . ? B71 B72 C78 B73 41.0(2) . . . . ? C77 B72 C78 Ta2 19.8(3) . . . . ? B76 B72 C78 Ta2 -18.3(4) . . . . ? B73 B72 C78 Ta2 -121.7(3) . . . . ? B71 B72 C78 Ta2 -80.6(3) . . . . ? O4 Ta2 C78 B79 -130.89(16) . . . . ? O6 Ta2 C78 B79 37.74(18) . . . . ? O5 Ta2 C78 B79 134.37(16) . . . . ? B80 Ta2 C78 B79 -38.32(16) . . . . ? C77 Ta2 C78 B79 -123.0(2) . . . . ? B81 Ta2 C78 B79 -84.57(17) . . . . ? O4 Ta2 C78 C77 -7.9(2) . . . . ? O6 Ta2 C78 C77 160.77(15) . . . . ? O5 Ta2 C78 C77 -102.61(16) . . . . ? B79 Ta2 C78 C77 123.0(2) . . . . ? B80 Ta2 C78 C77 84.71(17) . . . . ? B81 Ta2 C78 C77 38.46(16) . . . . ? O4 Ta2 C78 B73 -113.6(3) . . . . ? O6 Ta2 C78 B73 55.0(3) . . . . ? O5 Ta2 C78 B73 151.7(3) . . . . ? B79 Ta2 C78 B73 17.3(2) . . . . ? B80 Ta2 C78 B73 -21.0(3) . . . . ? C77 Ta2 C78 B73 -105.7(3) . . . . ? B81 Ta2 C78 B73 -67.3(3) . . . . ? O4 Ta2 C78 B72 -26.6(3) . . . . ? O6 Ta2 C78 B72 142.1(3) . . . . ? O5 Ta2 C78 B72 -121.3(3) . . . . ? B79 Ta2 C78 B72 104.3(3) . . . . ? B80 Ta2 C78 B72 66.0(3) . . . . ? C77 Ta2 C78 B72 -18.7(3) . . . . ? B81 Ta2 C78 B72 19.7(3) . . . . ? C77 C78 B79 B80 0.8(3) . . . . ? B73 C78 B79 B80 -106.3(2) . . . . ? B72 C78 B79 B80 -68.4(3) . . . . ? Ta2 C78 B79 B80 59.15(17) . . . . ? C77 C78 B79 B73 107.1(3) . . . . ? B72 C78 B79 B73 37.9(3) . . . . ? Ta2 C78 B79 B73 165.41(19) . . . . ? C77 C78 B79 B74 67.2(3) . . . . ? B73 C78 B79 B74 -39.8(2) . . . . ? B72 C78 B79 B74 -2.0(3) . . . . ? Ta2 C78 B79 B74 125.6(2) . . . . ? C77 C78 B79 Ta2 -58.35(18) . . . . ? B73 C78 B79 Ta2 -165.41(19) . . . . ? B72 C78 B79 Ta2 -127.6(2) . . . . ? B71 B73 B79 C78 -96.6(3) . . . . ? B72 B73 B79 C78 -34.2(2) . . . . ? B74 B73 B79 C78 -136.4(3) . . . . ? C78 B73 B79 B80 100.1(3) . . . . ? B71 B73 B79 B80 3.5(3) . . . . ? B72 B73 B79 B80 65.9(3) . . . . ? B74 B73 B79 B80 -36.3(2) . . . . ? C78 B73 B79 B74 136.4(3) . . . . ? B71 B73 B79 B74 39.8(2) . . . . ? B72 B73 B79 B74 102.2(3) . . . . ? C78 B73 B79 Ta2 18.3(2) . . . . ? B71 B73 B79 Ta2 -78.4(3) . . . . ? B72 B73 B79 Ta2 -15.9(3) . . . . ? B74 B73 B79 Ta2 -118.1(3) . . . . ? B75 B74 B79 C78 -63.1(3) . . . . ? B73 B74 B79 C78 39.8(2) . . . . ? B71 B74 B79 C78 0.1(3) . . . . ? B80 B74 B79 C78 -102.3(2) . . . . ? B75 B74 B79 B80 39.2(2) . . . . ? B73 B74 B79 B80 142.0(3) . . . . ? B71 B74 B79 B80 102.4(3) . . . . ? B75 B74 B79 B73 -102.9(3) . . . . ? B71 B74 B79 B73 -39.6(2) . . . . ? B80 B74 B79 B73 -142.0(3) . . . . ? B75 B74 B79 Ta2 17.8(3) . . . . ? B73 B74 B79 Ta2 120.6(3) . . . . ? B71 B74 B79 Ta2 81.0(3) . . . . ? B80 B74 B79 Ta2 -21.4(2) . . . . ? O4 Ta2 B79 C78 106.3(2) . . . . ? O6 Ta2 B79 C78 -147.89(16) . . . . ? O5 Ta2 B79 C78 -47.86(16) . . . . ? B80 Ta2 B79 C78 120.0(2) . . . . ? C77 Ta2 B79 C78 35.19(16) . . . . ? B81 Ta2 B79 C78 79.76(17) . . . . ? O4 Ta2 B79 B80 -13.7(3) . . . . ? O6 Ta2 B79 B80 92.13(15) . . . . ? O5 Ta2 B79 B80 -167.85(14) . . . . ? C78 Ta2 B79 B80 -120.0(2) . . . . ? C77 Ta2 B79 B80 -84.79(17) . . . . ? B81 Ta2 B79 B80 -40.23(16) . . . . ? O4 Ta2 B79 B73 89.5(3) . . . . ? O6 Ta2 B79 B73 -164.7(3) . . . . ? O5 Ta2 B79 B73 -64.7(3) . . . . ? B80 Ta2 B79 B73 103.1(3) . . . . ? C78 Ta2 B79 B73 -16.9(2) . . . . ? C77 Ta2 B79 B73 18.3(2) . . . . ? B81 Ta2 B79 B73 62.9(3) . . . . ? O4 Ta2 B79 B74 6.5(4) . . . . ? O6 Ta2 B79 B74 112.3(3) . . . . ? O5 Ta2 B79 B74 -147.7(2) . . . . ? B80 Ta2 B79 B74 20.2(2) . . . . ? C78 Ta2 B79 B74 -99.8(3) . . . . ? C77 Ta2 B79 B74 -64.6(3) . . . . ? B81 Ta2 B79 B74 -20.0(2) . . . . ? C78 B79 B80 B81 0.2(3) . . . . ? B73 B79 B80 B81 -65.9(3) . . . . ? B74 B79 B80 B81 -101.8(2) . . . . ? Ta2 B79 B80 B81 60.51(17) . . . . ? C78 B79 B80 B75 62.8(3) . . . . ? B73 B79 B80 B75 -3.3(3) . . . . ? B74 B79 B80 B75 -39.2(2) . . . . ? Ta2 B79 B80 B75 123.1(2) . . . . ? C78 B79 B80 B74 102.0(3) . . . . ? B73 B79 B80 B74 35.9(3) . . . . ? Ta2 B79 B80 B74 162.3(2) . . . . ? C78 B79 B80 Ta2 -60.33(17) . . . . ? B73 B79 B80 Ta2 -126.4(2) . . . . ? B74 B79 B80 Ta2 -162.3(2) . . . . ? B74 B75 B80 B79 39.1(2) . . . . ? B81 B75 B80 B79 -99.4(2) . . . . ? B76 B75 B80 B79 -61.4(3) . . . . ? B71 B75 B80 B79 1.7(3) . . . . ? B74 B75 B80 B81 138.5(2) . . . . ? B76 B75 B80 B81 38.0(2) . . . . ? B71 B75 B80 B81 101.1(3) . . . . ? B81 B75 B80 B74 -138.5(2) . . . . ? B76 B75 B80 B74 -100.5(3) . . . . ? B71 B75 B80 B74 -37.4(2) . . . . ? B74 B75 B80 Ta2 114.4(3) . . . . ? B81 B75 B80 Ta2 -24.1(2) . . . . ? B76 B75 B80 Ta2 13.9(3) . . . . ? B71 B75 B80 Ta2 77.0(3) . . . . ? B75 B74 B80 B79 -135.2(3) . . . . ? B73 B74 B80 B79 -33.8(2) . . . . ? B71 B74 B80 B79 -97.1(3) . . . . ? B79 B74 B80 B81 98.0(2) . . . . ? B75 B74 B80 B81 -37.1(2) . . . . ? B73 B74 B80 B81 64.3(3) . . . . ? B71 B74 B80 B81 0.9(3) . . . . ? B79 B74 B80 B75 135.2(3) . . . . ? B73 B74 B80 B75 101.4(3) . . . . ? B71 B74 B80 B75 38.0(2) . . . . ? B79 B74 B80 Ta2 20.5(2) . . . . ? B75 B74 B80 Ta2 -114.7(3) . . . . ? B73 B74 B80 Ta2 -13.2(4) . . . . ? B71 B74 B80 Ta2 -76.6(3) . . . . ? O4 Ta2 B80 B79 172.69(14) . . . . ? O6 Ta2 B80 B79 -86.82(15) . . . . ? O5 Ta2 B80 B79 22.1(3) . . . . ? C78 Ta2 B80 B79 35.82(15) . . . . ? C77 Ta2 B80 B79 78.08(16) . . . . ? B81 Ta2 B80 B79 116.7(2) . . . . ? O4 Ta2 B80 B81 55.96(16) . . . . ? O6 Ta2 B80 B81 156.45(15) . . . . ? O5 Ta2 B80 B81 -94.6(2) . . . . ? B79 Ta2 B80 B81 -116.7(2) . . . . ? C78 Ta2 B80 B81 -80.91(16) . . . . ? C77 Ta2 B80 B81 -38.65(15) . . . . ? O4 Ta2 B80 B75 78.1(2) . . . . ? O6 Ta2 B80 B75 178.6(2) . . . . ? O5 Ta2 B80 B75 -72.4(3) . . . . ? B79 Ta2 B80 B75 -94.6(3) . . . . ? C78 Ta2 B80 B75 -58.7(2) . . . . ? C77 Ta2 B80 B75 -16.5(2) . . . . ? B81 Ta2 B80 B75 22.2(2) . . . . ? O4 Ta2 B80 B74 153.8(2) . . . . ? O6 Ta2 B80 B74 -105.7(3) . . . . ? O5 Ta2 B80 B74 3.3(4) . . . . ? B79 Ta2 B80 B74 -18.8(2) . . . . ? C78 Ta2 B80 B74 17.0(2) . . . . ? C77 Ta2 B80 B74 59.2(2) . . . . ? B81 Ta2 B80 B74 97.9(3) . . . . ? C78 C77 B81 B80 1.5(3) . . . . ? B76 C77 B81 B80 101.9(3) . . . . ? B72 C77 B81 B80 66.0(3) . . . . ? Ta2 C77 B81 B80 -58.16(17) . . . . ? C78 C77 B81 B75 -61.2(3) . . . . ? B76 C77 B81 B75 39.2(2) . . . . ? B72 C77 B81 B75 3.3(3) . . . . ? Ta2 C77 B81 B75 -120.8(2) . . . . ? C78 C77 B81 B76 -100.4(3) . . . . ? B72 C77 B81 B76 -35.9(3) . . . . ? Ta2 C77 B81 B76 -160.1(2) . . . . ? C78 C77 B81 Ta2 59.64(17) . . . . ? B76 C77 B81 Ta2 160.1(2) . . . . ? B72 C77 B81 Ta2 124.2(2) . . . . ? B79 B80 B81 C77 -1.0(3) . . . . ? B75 B80 B81 C77 -100.3(2) . . . . ? B74 B80 B81 C77 -63.4(3) . . . . ? Ta2 B80 B81 C77 59.07(17) . . . . ? B79 B80 B81 B75 99.3(2) . . . . ? B74 B80 B81 B75 36.9(2) . . . . ? Ta2 B80 B81 B75 159.38(19) . . . . ? B79 B80 B81 B76 61.3(3) . . . . ? B75 B80 B81 B76 -38.0(2) . . . . ? B74 B80 B81 B76 -1.1(3) . . . . ? Ta2 B80 B81 B76 121.3(2) . . . . ? B79 B80 B81 Ta2 -60.08(16) . . . . ? B75 B80 B81 Ta2 -159.38(19) . . . . ? B74 B80 B81 Ta2 -122.4(2) . . . . ? B74 B75 B81 C77 61.0(3) . . . . ? B80 B75 B81 C77 98.4(2) . . . . ? B76 B75 B81 C77 -39.0(2) . . . . ? B71 B75 B81 C77 -2.2(3) . . . . ? B74 B75 B81 B80 -37.4(2) . . . . ? B76 B75 B81 B80 -137.4(3) . . . . ? B71 B75 B81 B80 -100.6(3) . . . . ? B74 B75 B81 B76 100.0(3) . . . . ? B80 B75 B81 B76 137.4(3) . . . . ? B71 B75 B81 B76 36.8(2) . . . . ? B74 B75 B81 Ta2 -14.3(3) . . . . ? B80 B75 B81 Ta2 23.1(2) . . . . ? B76 B75 B81 Ta2 -114.2(3) . . . . ? B71 B75 B81 Ta2 -77.5(3) . . . . ? B72 B76 B81 C77 34.9(2) . . . . ? B71 B76 B81 C77 98.4(3) . . . . ? B75 B76 B81 C77 135.5(3) . . . . ? C77 B76 B81 B80 -97.5(2) . . . . ? B72 B76 B81 B80 -62.6(3) . . . . ? B71 B76 B81 B80 0.9(3) . . . . ? B75 B76 B81 B80 38.0(2) . . . . ? C77 B76 B81 B75 -135.5(3) . . . . ? B72 B76 B81 B75 -100.6(3) . . . . ? B71 B76 B81 B75 -37.1(2) . . . . ? C77 B76 B81 Ta2 -22.9(2) . . . . ? B72 B76 B81 Ta2 12.1(4) . . . . ? B71 B76 B81 Ta2 75.5(3) . . . . ? B75 B76 B81 Ta2 112.7(3) . . . . ? O4 Ta2 B81 C77 115.07(16) . . . . ? O6 Ta2 B81 C77 -147.97(14) . . . . ? O5 Ta2 B81 C77 18.2(2) . . . . ? B79 Ta2 B81 C77 -78.29(16) . . . . ? B80 Ta2 B81 C77 -117.5(2) . . . . ? C78 Ta2 B81 C77 -36.63(15) . . . . ? O4 Ta2 B81 B80 -127.45(15) . . . . ? O6 Ta2 B81 B80 -30.49(19) . . . . ? O5 Ta2 B81 B80 135.72(15) . . . . ? B79 Ta2 B81 B80 39.19(15) . . . . ? C78 Ta2 B81 B80 80.85(16) . . . . ? C77 Ta2 B81 B80 117.5(2) . . . . ? O4 Ta2 B81 B75 -149.1(2) . . . . ? O6 Ta2 B81 B75 -52.1(3) . . . . ? O5 Ta2 B81 B75 114.1(2) . . . . ? B79 Ta2 B81 B75 17.6(2) . . . . ? B80 Ta2 B81 B75 -21.6(2) . . . . ? C78 Ta2 B81 B75 59.2(2) . . . . ? C77 Ta2 B81 B75 95.9(3) . . . . ? O4 Ta2 B81 B76 136.1(3) . . . . ? O6 Ta2 B81 B76 -127.0(2) . . . . ? O5 Ta2 B81 B76 39.2(3) . . . . ? B79 Ta2 B81 B76 -57.3(3) . . . . ? B80 Ta2 B81 B76 -96.5(3) . . . . ? C78 Ta2 B81 B76 -15.6(2) . . . . ? C77 Ta2 B81 B76 21.0(2) . . . . ? O6 Ta2 O4 C41 -92.0(5) . . . . ? O5 Ta2 O4 C41 165.5(5) . . . . ? B79 Ta2 O4 C41 10.4(6) . . . . ? B80 Ta2 O4 C41 0.9(5) . . . . ? C78 Ta2 O4 C41 78.0(5) . . . . ? C77 Ta2 O4 C41 72.9(5) . . . . ? B81 Ta2 O4 C41 35.4(5) . . . . ? Ta2 O4 C41 C42 -116.6(5) . . . . ? Ta2 O4 C41 C46 64.8(6) . . . . ? O4 C41 C42 C43 -177.0(2) . . . . ? C46 C41 C42 C43 1.5(4) . . . . ? O4 C41 C42 C47 3.2(4) . . . . ? C46 C41 C42 C47 -178.2(3) . . . . ? C41 C42 C43 C44 0.0(5) . . . . ? C47 C42 C43 C44 179.8(3) . . . . ? C42 C43 C44 C45 -1.2(5) . . . . ? C43 C44 C45 C46 0.9(5) . . . . ? C44 C45 C46 C41 0.5(4) . . . . ? C44 C45 C46 C48 -178.3(3) . . . . ? O4 C41 C46 C45 176.8(2) . . . . ? C42 C41 C46 C45 -1.8(4) . . . . ? O4 C41 C46 C48 -4.5(4) . . . . ? C42 C41 C46 C48 177.0(3) . . . . ? O4 Ta2 O5 C51 -162.8(4) . . . . ? O6 Ta2 O5 C51 94.9(4) . . . . ? B79 Ta2 O5 C51 4.1(4) . . . . ? B80 Ta2 O5 C51 -11.1(5) . . . . ? C78 Ta2 O5 C51 -24.0(4) . . . . ? C77 Ta2 O5 C51 -62.2(4) . . . . ? B81 Ta2 O5 C51 -74.1(4) . . . . ? Ta2 O5 C51 C56 115.2(4) . . . . ? Ta2 O5 C51 C52 -67.7(5) . . . . ? O5 C51 C52 C53 -177.9(2) . . . . ? C56 C51 C52 C53 -1.0(4) . . . . ? O5 C51 C52 C57 1.8(4) . . . . ? C56 C51 C52 C57 178.6(3) . . . . ? C51 C52 C53 C54 0.1(4) . . . . ? C57 C52 C53 C54 -179.5(3) . . . . ? C52 C53 C54 C55 0.4(5) . . . . ? C53 C54 C55 C56 0.0(5) . . . . ? O5 C51 C56 C55 178.2(3) . . . . ? C52 C51 C56 C55 1.3(4) . . . . ? O5 C51 C56 C58 1.8(4) . . . . ? C52 C51 C56 C58 -175.1(3) . . . . ? C54 C55 C56 C51 -0.8(5) . . . . ? C54 C55 C56 C58 175.6(3) . . . . ? O4 Ta2 O6 C61 -33.9(7) . . . . ? O5 Ta2 O6 C61 68.3(7) . . . . ? B79 Ta2 O6 C61 176.1(7) . . . . ? B80 Ta2 O6 C61 -142.4(7) . . . . ? C78 Ta2 O6 C61 153.5(6) . . . . ? C77 Ta2 O6 C61 -177.3(6) . . . . ? B81 Ta2 O6 C61 -122.3(6) . . . . ? Ta2 O6 C61 C66 170.7(5) . . . . ? Ta2 O6 C61 C62 -10.0(8) . . . . ? O6 C61 C62 C63 179.2(2) . . . . ? C66 C61 C62 C63 -1.6(4) . . . . ? O6 C61 C62 C67 -2.7(4) . . . . ? C66 C61 C62 C67 176.5(3) . . . . ? C61 C62 C63 C64 1.5(4) . . . . ? C67 C62 C63 C64 -176.6(3) . . . . ? C62 C63 C64 C65 -0.4(5) . . . . ? C63 C64 C65 C66 -0.8(5) . . . . ? O6 C61 C66 C65 179.7(3) . . . . ? C62 C61 C66 C65 0.4(4) . . . . ? O6 C61 C66 C68 0.5(4) . . . . ? C62 C61 C66 C68 -178.7(3) . . . . ? C64 C65 C66 C61 0.7(5) . . . . ? C64 C65 C66 C68 179.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 30.50 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 0.908 _refine_diff_density_min -0.991 _refine_diff_density_rms 0.097 #===END data_8 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31.50 H37 B9 N S4 Ta' _chemical_formula_weight 836.10 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' 'S' 'S' 0.1246 0.1234 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.236(1) _cell_length_b 11.950(1) _cell_length_c 15.081(2) _cell_angle_alpha 110.016(3) _cell_angle_beta 96.548(2) _cell_angle_gamma 102.996(2) _cell_volume 1813.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 700 _cell_measurement_theta_min 10.23 _cell_measurement_theta_max 18.92 _exptl_crystal_description 'needle' _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 830 _exptl_absorpt_coefficient_mu 3.286 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_T_max 0.885 _exptl_absorpt_process_details 'SHELXTL-NT V5.1 (Bruker, 1998c)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART-CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 21823 _diffrn_reflns_av_R_equivalents 0.0864 _diffrn_reflns_av_sigmaI/netI 0.1763 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 30.33 _reflns_number_total 9807 _reflns_number_gt 6099 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998a)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998a)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998c)' _computing_publication_material 'SHELXTL-NT V5.1 (Bruker, 1998c)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9807 _refine_ls_number_parameters 398 _refine_ls_number_restraints 75 _refine_ls_R_factor_all 0.1092 _refine_ls_R_factor_gt 0.0497 _refine_ls_wR_factor_ref 0.0896 _refine_ls_wR_factor_gt 0.0783 _refine_ls_goodness_of_fit_ref 0.913 _refine_ls_restrained_S_all 0.916 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 C1 C 0.5535(5) 0.7321(5) 0.6665(4) 0.0176(13) Uani 1 1 d . . . H1 H 0.5910 0.6972 0.6098 0.021 Uiso 1 1 calc R . . C2 C 0.4102(5) 0.6831(5) 0.6631(4) 0.0182(13) Uani 1 1 d . . . H2 H 0.3542 0.6151 0.6038 0.022 Uiso 1 1 calc R . . Ta Ta 0.51260(3) 0.55162(2) 0.719614(19) 0.01397(7) Uani 1 1 d . . . B4 B 0.6389(7) 0.7776(6) 0.7780(5) 0.0193(16) Uani 1 1 d . . . H4 H 0.7353 0.7738 0.7954 0.023(16) Uiso 1 1 calc R . . B5 B 0.6109(7) 0.8875(6) 0.7296(5) 0.0233(17) Uani 1 1 d . . . H5 H 0.6879 0.9496 0.7153 0.019(15) Uiso 1 1 calc R . . B6 B 0.4639(7) 0.8250(6) 0.6516(5) 0.0223(17) Uani 1 1 d . . . H6 H 0.4433 0.8449 0.5864 0.013(14) Uiso 1 1 calc R . . B7 B 0.4813(7) 0.9357(7) 0.7687(5) 0.0232(16) Uani 1 1 d . . . H7 H 0.4722 1.0292 0.7807 0.05(2) Uiso 1 1 calc R . . B8 B 0.5903(7) 0.9074(6) 0.8469(5) 0.0213(17) Uani 1 1 d . . . H8 H 0.6539 0.9837 0.9102 0.011(14) Uiso 1 1 calc R . . B9 B 0.5256(6) 0.7589(6) 0.8515(4) 0.0141(14) Uani 1 1 d . . . B10 B 0.3797(7) 0.6932(6) 0.7713(5) 0.0221(16) Uani 1 1 d . . . H10 H 0.3002 0.6326 0.7844 0.013(14) Uiso 1 1 calc R . . B11 B 0.3520(7) 0.8016(6) 0.7217(5) 0.0208(16) Uani 1 1 d . . . H11 H 0.2565 0.8061 0.7012 0.006(13) Uiso 1 1 calc R . . B12 B 0.4291(6) 0.8561(6) 0.8429(5) 0.0209(16) Uani 1 1 d . . . H12 H 0.3859 0.8988 0.9029 0.004(13) Uiso 1 1 calc R . . N1 N 0.5558(5) 0.7451(5) 0.9514(3) 0.0197(12) Uani 1 1 d . . . H1N H 0.570(5) 0.685(5) 0.941(4) 0.002(16) Uiso 1 1 d . . . C3 C 0.45119(13) 0.74310(12) 1.00427(9) 0.0304(16) Uani 1 1 d . . . H3A H 0.4768 0.7331 1.0634 0.046 Uiso 1 1 calc R . . H3B H 0.3800 0.6751 0.9649 0.046 Uiso 1 1 calc R . . H3C H 0.4295 0.8197 1.0185 0.046 Uiso 1 1 calc R . . C4 C 0.67491(13) 0.83284(12) 1.01629(9) 0.0313(17) Uani 1 1 d R . . H4A H 0.6872 0.8180 1.0749 0.047 Uiso 1 1 calc R . . H4B H 0.6713 0.9166 1.0311 0.047 Uiso 1 1 calc R . . H4C H 0.7431 0.8204 0.9848 0.047 Uiso 1 1 calc R . . S1 S 0.44989(13) 0.43875(12) 0.82100(9) 0.0196(3) Uani 1 1 d R . . C10 C 0.29217(13) 0.34707(12) 0.79142(9) 0.0186(13) Uani 1 1 d R . . C11 C 0.26841(13) 0.21870(12) 0.76323(9) 0.0277(16) Uani 1 1 d R . . H11C H 0.3342 0.1832 0.7565 0.033 Uiso 1 1 calc R . . C12 C 0.1461(7) 0.1428(6) 0.7450(5) 0.0357(18) Uani 1 1 d . . . H12C H 0.1305 0.0572 0.7256 0.043 Uiso 1 1 calc R . . C13 C 0.0498(7) 0.1959(7) 0.7561(5) 0.0367(18) Uani 1 1 d . . . H13C H -0.0314 0.1458 0.7437 0.044 Uiso 1 1 calc R . . C14 C 0.0716(6) 0.3208(6) 0.7849(5) 0.0327(17) Uani 1 1 d . . . H14C H 0.0052 0.3553 0.7925 0.039 Uiso 1 1 calc R . . C15 C 0.1911(6) 0.3971(6) 0.8031(4) 0.0275(15) Uani 1 1 d . . . H15C H 0.2045 0.4825 0.8234 0.033 Uiso 1 1 calc R . . S2 S 0.32519(14) 0.41505(13) 0.60188(10) 0.0178(3) Uani 1 1 d . . . C20 C 0.2981(6) 0.2524(5) 0.5591(4) 0.0200(12) Uani 1 1 d U . . C21 C 0.3833(6) 0.1900(6) 0.5747(4) 0.0270(14) Uani 1 1 d U . . H21C H 0.4636 0.2347 0.6106 0.032 Uiso 1 1 calc R . . C22 C 0.3493(6) 0.0603(6) 0.5367(4) 0.0300(14) Uani 1 1 d U . . H22C H 0.4067 0.0188 0.5476 0.036 Uiso 1 1 calc R . . C23 C 0.2310(7) -0.0060(6) 0.4832(5) 0.0367(15) Uani 1 1 d U . . H23C H 0.2080 -0.0923 0.4575 0.044 Uiso 1 1 calc R . . C24 C 0.1471(7) 0.0566(6) 0.4679(5) 0.0372(16) Uani 1 1 d U . . H24C H 0.0669 0.0113 0.4322 0.045 Uiso 1 1 calc R . . C25 C 0.1778(6) 0.1837(5) 0.5036(4) 0.0273(14) Uani 1 1 d U . . H25C H 0.1198 0.2239 0.4913 0.033 Uiso 1 1 calc R . . S3 S 0.60052(14) 0.45139(13) 0.58522(10) 0.0174(3) Uani 1 1 d . . . C30 C 0.7663(6) 0.4850(6) 0.6063(4) 0.0221(12) Uani 1 1 d U . . C31 C 0.8175(6) 0.3857(6) 0.5828(4) 0.0320(14) Uani 1 1 d U . . H31C H 0.7656 0.3049 0.5600 0.038 Uiso 1 1 calc R . . C32 C 0.9453(6) 0.4067(7) 0.5933(5) 0.0381(15) Uani 1 1 d U . . H32C H 0.9794 0.3401 0.5792 0.046 Uiso 1 1 calc R . . C33 C 1.0222(6) 0.5256(7) 0.6244(5) 0.0406(16) Uani 1 1 d U . . H33C H 1.1082 0.5394 0.6323 0.049 Uiso 1 1 calc R . . C34 C 0.9717(6) 0.6257(7) 0.6442(5) 0.0413(16) Uani 1 1 d U . . H34C H 1.0238 0.7059 0.6631 0.050 Uiso 1 1 calc R . . C35 C 0.8441(6) 0.6057(6) 0.6357(4) 0.0314(14) Uani 1 1 d U . . H35C H 0.8102 0.6724 0.6495 0.038 Uiso 1 1 calc R . . S4 S 0.71033(14) 0.58098(13) 0.82485(10) 0.0190(3) Uani 1 1 d . . . C40 C 0.7372(5) 0.4466(5) 0.8395(4) 0.0172(13) Uani 1 1 d . . . C41 C 0.6975(5) 0.3289(5) 0.7680(5) 0.0240(15) Uani 1 1 d . . . H41C H 0.6519 0.3158 0.7081 0.029 Uiso 1 1 calc R . . C42 C 0.7257(6) 0.2305(6) 0.7858(5) 0.0302(16) Uani 1 1 d . . . H42C H 0.6996 0.1515 0.7373 0.036 Uiso 1 1 calc R . . C43 C 0.7916(6) 0.2483(6) 0.8740(5) 0.0315(17) Uani 1 1 d . . . H43C H 0.8087 0.1814 0.8857 0.038 Uiso 1 1 calc R . . C44 C 0.8331(6) 0.3670(6) 0.9463(5) 0.0325(17) Uani 1 1 d . . . H44C H 0.8784 0.3801 1.0063 0.039 Uiso 1 1 calc R . . C45 C 0.8062(6) 0.4647(6) 0.9277(4) 0.0251(15) Uani 1 1 d . . . H45C H 0.8349 0.5442 0.9754 0.030 Uiso 1 1 calc R . . C1T C 0.957(3) 0.1735(15) 1.0885(12) 0.102(3) Uiso 0.50 1 d PD . . C2T C 0.976(2) 0.0588(12) 1.0257(10) 0.102(3) Uiso 0.50 1 d PGD . . C3T C 0.9852(18) -0.0328(13) 1.0611(9) 0.102(3) Uiso 0.50 1 d PGD . . C4T C 1.0118(16) -0.1392(12) 1.0036(11) 0.102(3) Uiso 0.50 1 d PG . . C5T C 1.0288(17) -0.1540(12) 0.9108(11) 0.102(3) Uiso 0.50 1 d PG . . C6T C 1.0191(16) -0.0624(14) 0.8755(8) 0.102(3) Uiso 0.50 1 d PG . . C7T C 0.9925(16) 0.0439(13) 0.9329(9) 0.102(3) Uiso 0.50 1 d PGD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.023(4) 0.013(3) 0.019(3) 0.005(2) 0.008(3) 0.009(3) C2 0.018(3) 0.012(3) 0.018(3) 0.000(2) 0.001(3) 0.002(2) Ta 0.01405(13) 0.01244(12) 0.01388(12) 0.00298(9) 0.00524(9) 0.00285(9) B4 0.021(4) 0.011(3) 0.024(4) 0.005(3) 0.009(3) 0.002(3) B5 0.028(5) 0.015(4) 0.030(4) 0.009(3) 0.011(3) 0.010(3) B6 0.032(5) 0.016(4) 0.024(4) 0.010(3) 0.011(3) 0.009(3) B7 0.024(4) 0.017(4) 0.034(4) 0.010(3) 0.014(3) 0.010(3) B8 0.020(4) 0.012(4) 0.027(4) 0.002(3) 0.007(3) 0.002(3) B9 0.015(4) 0.013(3) 0.013(3) 0.004(3) 0.000(3) 0.006(3) B10 0.024(4) 0.021(4) 0.023(4) 0.007(3) 0.010(3) 0.007(3) B11 0.026(4) 0.015(4) 0.022(4) 0.006(3) 0.007(3) 0.007(3) B12 0.022(4) 0.019(4) 0.021(4) 0.004(3) 0.009(3) 0.009(3) N1 0.026(3) 0.017(3) 0.016(3) 0.003(2) 0.009(2) 0.010(3) C3 0.031(4) 0.037(4) 0.023(3) 0.011(3) 0.012(3) 0.007(3) C4 0.026(4) 0.034(4) 0.021(3) 0.002(3) -0.003(3) 0.004(3) S1 0.0182(9) 0.0211(8) 0.0204(8) 0.0095(7) 0.0052(7) 0.0040(7) C10 0.017(3) 0.027(3) 0.016(3) 0.015(3) 0.007(3) 0.002(3) C11 0.035(4) 0.031(4) 0.022(3) 0.016(3) 0.009(3) 0.007(3) C12 0.042(5) 0.023(4) 0.033(4) 0.010(3) 0.006(3) -0.005(3) C13 0.025(4) 0.047(5) 0.032(4) 0.014(3) 0.012(3) -0.003(3) C14 0.024(4) 0.040(4) 0.038(4) 0.017(3) 0.013(3) 0.010(3) C15 0.023(4) 0.023(4) 0.035(4) 0.012(3) 0.007(3) -0.001(3) S2 0.0166(8) 0.0158(8) 0.0191(8) 0.0047(6) 0.0038(6) 0.0037(6) C20 0.021(3) 0.018(3) 0.019(2) 0.005(2) 0.010(2) 0.003(2) C21 0.028(3) 0.025(3) 0.025(3) 0.008(2) 0.010(2) 0.003(2) C22 0.037(3) 0.023(3) 0.033(3) 0.012(2) 0.013(2) 0.009(2) C23 0.043(3) 0.022(3) 0.036(3) 0.005(2) 0.014(3) -0.001(2) C24 0.035(3) 0.025(3) 0.034(3) -0.001(2) 0.010(3) -0.008(2) C25 0.025(3) 0.022(3) 0.027(3) 0.003(2) 0.006(2) 0.003(2) S3 0.0171(8) 0.0175(8) 0.0155(7) 0.0026(6) 0.0048(6) 0.0057(6) C30 0.017(3) 0.035(3) 0.021(3) 0.012(2) 0.012(2) 0.014(2) C31 0.025(3) 0.043(3) 0.035(3) 0.018(2) 0.011(2) 0.016(2) C32 0.028(3) 0.058(3) 0.040(3) 0.021(3) 0.013(3) 0.026(3) C33 0.016(3) 0.066(4) 0.037(3) 0.013(3) 0.011(2) 0.015(3) C34 0.021(3) 0.053(3) 0.038(3) 0.005(3) 0.010(3) 0.004(3) C35 0.019(3) 0.041(3) 0.031(3) 0.008(2) 0.011(2) 0.009(2) S4 0.0184(9) 0.0176(8) 0.0182(8) 0.0043(6) 0.0025(6) 0.0043(6) C40 0.010(3) 0.023(3) 0.023(3) 0.013(3) 0.008(3) 0.004(2) C41 0.013(3) 0.025(4) 0.034(4) 0.010(3) 0.006(3) 0.008(3) C42 0.022(4) 0.025(4) 0.047(4) 0.015(3) 0.019(3) 0.006(3) C43 0.030(4) 0.037(4) 0.052(5) 0.033(4) 0.026(4) 0.021(3) C44 0.030(4) 0.048(5) 0.036(4) 0.029(4) 0.016(3) 0.016(4) C45 0.021(4) 0.028(4) 0.028(4) 0.015(3) 0.008(3) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C2 1.573(8) . ? C1 B4 1.677(9) . ? C1 B5 1.697(8) . ? C1 B6 1.708(9) . ? C1 Ta 2.515(6) . ? C1 H1 1.0001 . ? C2 B10 1.674(9) . ? C2 B11 1.706(8) . ? C2 B6 1.742(9) . ? C2 Ta 2.454(6) . ? C2 H2 1.0001 . ? Ta S3 2.4177(14) . ? Ta S2 2.4224(15) . ? Ta S1 2.4255(14) . ? Ta S4 2.4580(16) . ? Ta B10 2.489(7) . ? Ta B4 2.539(6) . ? Ta B9 2.552(6) . ? B4 B5 1.774(10) . ? B4 B8 1.787(9) . ? B4 B9 1.807(10) . ? B4 H4 1.1000 . ? B5 B6 1.752(10) . ? B5 B8 1.752(10) . ? B5 B7 1.772(10) . ? B5 H5 1.1000 . ? B6 B7 1.764(10) . ? B6 B11 1.768(10) . ? B6 H6 1.1000 . ? B7 B11 1.767(10) . ? B7 B12 1.768(10) . ? B7 B8 1.770(11) . ? B7 H7 1.1000 . ? B8 B12 1.763(10) . ? B8 B9 1.788(9) . ? B8 H8 1.1000 . ? B9 N1 1.577(8) . ? B9 B10 1.757(9) . ? B9 B12 1.783(9) . ? B10 B11 1.768(10) . ? B10 B12 1.789(9) . ? B10 H10 1.1000 . ? B11 B12 1.756(10) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? N1 C4 1.489(5) . ? N1 C3 1.494(5) . ? N1 H1N 0.74(5) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? S1 C10 1.7753 . ? C10 C11 1.3960 . ? C10 C15 1.399(7) . ? C11 C12 1.403(7) . ? C11 H11C 0.9300 . ? C12 C13 1.371(9) . ? C12 H12C 0.9300 . ? C13 C14 1.357(9) . ? C13 H13C 0.9300 . ? C14 C15 1.379(8) . ? C14 H14C 0.9300 . ? C15 H15C 0.9300 . ? S2 C20 1.766(6) . ? C20 C21 1.385(8) . ? C20 C25 1.405(8) . ? C21 C22 1.398(8) . ? C21 H21C 0.9300 . ? C22 C23 1.375(9) . ? C22 H22C 0.9300 . ? C23 C24 1.373(9) . ? C23 H23C 0.9300 . ? C24 C25 1.370(8) . ? C24 H24C 0.9300 . ? C25 H25C 0.9300 . ? S3 C30 1.781(6) . ? C30 C31 1.389(8) . ? C30 C35 1.396(8) . ? C31 C32 1.383(9) . ? C31 H31C 0.9300 . ? C32 C33 1.373(9) . ? C32 H32C 0.9300 . ? C33 C34 1.393(9) . ? C33 H33C 0.9300 . ? C34 C35 1.383(8) . ? C34 H34C 0.9300 . ? C35 H35C 0.9300 . ? S4 C40 1.779(6) . ? C40 C41 1.382(8) . ? C40 C45 1.382(8) . ? C41 C42 1.386(8) . ? C41 H41C 0.9300 . ? C42 C43 1.369(9) . ? C42 H42C 0.9300 . ? C43 C44 1.395(9) . ? C43 H43C 0.9300 . ? C44 C45 1.376(8) . ? C44 H44C 0.9300 . ? C45 H45C 0.9300 . ? C1T C5T 0.31(3) 2_757 ? C1T C4T 1.42(3) 2_757 ? C1T C2T 1.4499 . ? C1T C6T 1.66(3) 2_757 ? C2T C4T 1.18(3) 2_757 ? C2T C5T 1.23(2) 2_757 ? C2T C3T 1.39(2) 2_757 ? C2T C3T 1.3900 . ? C2T C7T 1.3900 . ? C2T C6T 1.47(3) 2_757 ? C2T C2T 1.60(2) 2_757 ? C2T C7T 1.64(3) 2_757 ? C3T C7T 0.33(3) 2_757 ? C3T C6T 1.23(2) 2_757 ? C3T C2T 1.39(2) 2_757 ? C3T C4T 1.3900 . ? C4T C2T 1.18(2) 2_757 ? C4T C7T 1.23(3) 2_757 ? C4T C5T 1.3900 . ? C4T C1T 1.42(2) 2_757 ? C5T C1T 0.31(3) 2_757 ? C5T C2T 1.23(2) 2_757 ? C5T C6T 1.3900 . ? C6T C3T 1.23(2) 2_757 ? C6T C7T 1.3900 . ? C6T C2T 1.47(2) 2_757 ? C6T C1T 1.66(2) 2_757 ? C7T C3T 0.33(3) 2_757 ? C7T C4T 1.23(3) 2_757 ? C7T C2T 1.64(2) 2_757 ? 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 C2 C1 B4 111.5(5) . . ? C2 C1 B5 112.4(4) . . ? B4 C1 B5 63.4(4) . . ? C2 C1 B6 64.0(4) . . ? B4 C1 B6 115.6(4) . . ? B5 C1 B6 61.9(4) . . ? C2 C1 Ta 69.5(3) . . ? B4 C1 Ta 71.4(3) . . ? B5 C1 Ta 131.9(4) . . ? B6 C1 Ta 132.0(4) . . ? C2 C1 H1 121.3 . . ? B4 C1 H1 118.9 . . ? B5 C1 H1 115.7 . . ? B6 C1 H1 113.8 . . ? Ta C1 H1 99.6 . . ? C1 C2 B10 112.8(5) . . ? C1 C2 B11 111.1(4) . . ? B10 C2 B11 63.0(4) . . ? C1 C2 B6 61.8(4) . . ? B10 C2 B6 114.9(4) . . ? B11 C2 B6 61.7(4) . . ? C1 C2 Ta 73.7(3) . . ? B10 C2 Ta 71.4(3) . . ? B11 C2 Ta 132.2(4) . . ? B6 C2 Ta 134.0(4) . . ? C1 C2 H2 120.5 . . ? B10 C2 H2 119.1 . . ? B11 C2 H2 116.9 . . ? B6 C2 H2 114.8 . . ? Ta C2 H2 96.8 . . ? S3 Ta S2 78.96(5) . . ? S3 Ta S1 117.56(5) . . ? S2 Ta S1 86.76(5) . . ? S3 Ta C2 103.43(13) . . ? S2 Ta C2 73.04(13) . . ? S1 Ta C2 129.61(14) . . ? S3 Ta S4 87.04(5) . . ? S2 Ta S4 150.00(5) . . ? S1 Ta S4 76.36(5) . . ? C2 Ta S4 136.53(14) . . ? S3 Ta B10 142.85(16) . . ? S2 Ta B10 84.28(17) . . ? S1 Ta B10 94.06(17) . . ? C2 Ta B10 39.6(2) . . ? S4 Ta B10 121.03(16) . . ? S3 Ta C1 85.26(13) . . ? S2 Ta C1 100.52(13) . . ? S1 Ta C1 157.09(13) . . ? C2 Ta C1 36.88(18) . . ? S4 Ta C1 104.64(14) . . ? B10 Ta C1 65.5(2) . . ? S3 Ta B4 102.90(15) . . ? S2 Ta B4 137.40(17) . . ? S1 Ta B4 126.03(15) . . ? C2 Ta B4 65.1(2) . . ? S4 Ta B4 71.46(17) . . ? B10 Ta B4 68.7(2) . . ? C1 Ta B4 38.8(2) . . ? S3 Ta B9 144.48(16) . . ? S2 Ta B9 124.85(15) . . ? S1 Ta B9 91.93(15) . . ? C2 Ta B9 66.03(19) . . ? S4 Ta B9 80.94(15) . . ? B10 Ta B9 40.8(2) . . ? C1 Ta B9 66.01(19) . . ? B4 Ta B9 41.6(2) . . ? C1 B4 B5 58.8(4) . . ? C1 B4 B8 103.6(5) . . ? B5 B4 B8 59.0(4) . . ? C1 B4 B9 104.7(5) . . ? B5 B4 B9 107.5(5) . . ? B8 B4 B9 59.7(4) . . ? C1 B4 Ta 69.8(3) . . ? B5 B4 Ta 126.2(4) . . ? B8 B4 Ta 125.3(4) . . ? B9 B4 Ta 69.6(3) . . ? C1 B4 H4 125.7 . . ? B5 B4 H4 119.0 . . ? B8 B4 H4 120.9 . . ? B9 B4 H4 123.5 . . ? Ta B4 H4 102.9 . . ? C1 B5 B6 59.4(4) . . ? C1 B5 B8 104.2(5) . . ? B6 B5 B8 108.5(5) . . ? C1 B5 B7 104.8(5) . . ? B6 B5 B7 60.1(4) . . ? B8 B5 B7 60.3(4) . . ? C1 B5 B4 57.7(4) . . ? B6 B5 B4 108.7(5) . . ? B8 B5 B4 60.9(4) . . ? B7 B5 B4 109.2(5) . . ? C1 B5 H5 125.3 . . ? B6 B5 H5 120.9 . . ? B8 B5 H5 122.1 . . ? B7 B5 H5 121.9 . . ? B4 B5 H5 120.9 . . ? C1 B6 C2 54.2(3) . . ? C1 B6 B5 58.7(4) . . ? C2 B6 B5 102.1(5) . . ? C1 B6 B7 104.6(5) . . ? C2 B6 B7 103.9(5) . . ? B5 B6 B7 60.5(4) . . ? C1 B6 B11 102.1(5) . . ? C2 B6 B11 58.2(4) . . ? B5 B6 B11 107.2(5) . . ? B7 B6 B11 60.0(4) . . ? C1 B6 H6 125.9 . . ? C2 B6 H6 126.5 . . ? B5 B6 H6 122.6 . . ? B7 B6 H6 122.4 . . ? B11 B6 H6 122.9 . . ? B6 B7 B11 60.1(4) . . ? B6 B7 B12 108.3(5) . . ? B11 B7 B12 59.6(4) . . ? B6 B7 B8 107.2(5) . . ? B11 B7 B8 106.4(5) . . ? B12 B7 B8 59.8(4) . . ? B6 B7 B5 59.4(4) . . ? B11 B7 B5 106.4(5) . . ? B12 B7 B5 107.2(5) . . ? B8 B7 B5 59.3(4) . . ? B6 B7 H7 121.6 . . ? B11 B7 H7 122.7 . . ? B12 B7 H7 121.7 . . ? B8 B7 H7 122.6 . . ? B5 B7 H7 122.7 . . ? B5 B8 B12 108.3(5) . . ? B5 B8 B7 60.4(4) . . ? B12 B8 B7 60.1(4) . . ? B5 B8 B4 60.2(4) . . ? B12 B8 B4 108.4(5) . . ? B7 B8 B4 108.7(5) . . ? B5 B8 B9 109.3(5) . . ? B12 B8 B9 60.3(4) . . ? B7 B8 B9 109.2(5) . . ? B4 B8 B9 60.7(4) . . ? B5 B8 H8 121.3 . . ? B12 B8 H8 121.7 . . ? B7 B8 H8 121.2 . . ? B4 B8 H8 121.4 . . ? B9 B8 H8 120.7 . . ? N1 B9 B10 124.9(5) . . ? N1 B9 B12 117.5(5) . . ? B10 B9 B12 60.7(4) . . ? N1 B9 B8 117.5(5) . . ? B10 B9 B8 106.9(5) . . ? B12 B9 B8 59.2(4) . . ? N1 B9 B4 124.1(5) . . ? B10 B9 B4 105.5(4) . . ? B12 B9 B4 106.6(5) . . ? B8 B9 B4 59.6(4) . . ? N1 B9 Ta 107.2(4) . . ? B10 B9 Ta 67.7(3) . . ? B12 B9 Ta 124.7(4) . . ? B8 B9 Ta 124.5(4) . . ? B4 B9 Ta 68.8(3) . . ? C2 B10 B9 105.3(5) . . ? C2 B10 B11 59.3(4) . . ? B9 B10 B11 108.3(5) . . ? C2 B10 B12 104.5(5) . . ? B9 B10 B12 60.4(4) . . ? B11 B10 B12 59.2(4) . . ? C2 B10 Ta 69.1(3) . . ? B9 B10 Ta 71.5(3) . . ? B11 B10 Ta 126.5(4) . . ? B12 B10 Ta 127.9(4) . . ? C2 B10 H10 126.0 . . ? B9 B10 H10 122.4 . . ? B11 B10 H10 118.9 . . ? B12 B10 H10 119.7 . . ? Ta B10 H10 101.6 . . ? C2 B11 B12 104.6(5) . . ? C2 B11 B7 105.3(5) . . ? B12 B11 B7 60.3(4) . . ? C2 B11 B10 57.6(4) . . ? B12 B11 B10 61.0(4) . . ? B7 B11 B10 109.2(5) . . ? C2 B11 B6 60.2(4) . . ? B12 B11 B6 108.7(5) . . ? B7 B11 B6 59.9(4) . . ? B10 B11 B6 109.1(5) . . ? C2 B11 H11 124.9 . . ? B12 B11 H11 122.0 . . ? B7 B11 H11 122.0 . . ? B10 B11 H11 120.9 . . ? B6 B11 H11 120.6 . . ? B11 B12 B8 107.2(5) . . ? B11 B12 B7 60.2(4) . . ? B8 B12 B7 60.2(4) . . ? B11 B12 B9 107.7(4) . . ? B8 B12 B9 60.6(4) . . ? B7 B12 B9 109.5(5) . . ? B11 B12 B10 59.8(4) . . ? B8 B12 B10 106.6(5) . . ? B7 B12 B10 108.2(5) . . ? B9 B12 B10 58.9(4) . . ? B11 B12 H12 122.1 . . ? B8 B12 H12 122.3 . . ? B7 B12 H12 120.8 . . ? B9 B12 H12 121.3 . . ? B10 B12 H12 122.6 . . ? C4 N1 C3 111.2(3) . . ? C4 N1 B9 114.4(4) . . ? C3 N1 B9 114.9(4) . . ? C4 N1 H1N 101(4) . . ? C3 N1 H1N 107(4) . . ? B9 N1 H1N 107(4) . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C10 S1 Ta 117.3 . . ? C11 C10 C15 117.9(3) . . ? C11 C10 S1 118.3 . . ? C15 C10 S1 123.6(3) . . ? C10 C11 C12 120.5(3) . . ? C10 C11 H11C 119.7 . . ? C12 C11 H11C 119.7 . . ? C13 C12 C11 119.4(6) . . ? C13 C12 H12C 120.3 . . ? C11 C12 H12C 120.3 . . ? C14 C13 C12 120.8(6) . . ? C14 C13 H13C 119.6 . . ? C12 C13 H13C 119.6 . . ? C13 C14 C15 120.7(6) . . ? C13 C14 H14C 119.6 . . ? C15 C14 H14C 119.6 . . ? C14 C15 C10 120.6(5) . . ? C14 C15 H15C 119.7 . . ? C10 C15 H15C 119.7 . . ? C20 S2 Ta 120.5(2) . . ? C21 C20 C25 119.2(6) . . ? C21 C20 S2 126.2(5) . . ? C25 C20 S2 114.6(5) . . ? C20 C21 C22 120.3(6) . . ? C20 C21 H21C 119.9 . . ? C22 C21 H21C 119.9 . . ? C23 C22 C21 120.0(7) . . ? C23 C22 H22C 120.0 . . ? C21 C22 H22C 120.0 . . ? C24 C23 C22 119.3(6) . . ? C24 C23 H23C 120.3 . . ? C22 C23 H23C 120.3 . . ? C25 C24 C23 122.1(7) . . ? C25 C24 H24C 118.9 . . ? C23 C24 H24C 118.9 . . ? C24 C25 C20 119.1(6) . . ? C24 C25 H25C 120.5 . . ? C20 C25 H25C 120.5 . . ? C30 S3 Ta 116.62(19) . . ? C31 C30 C35 119.6(6) . . ? C31 C30 S3 118.0(5) . . ? C35 C30 S3 122.1(5) . . ? C32 C31 C30 120.2(7) . . ? C32 C31 H31C 119.9 . . ? C30 C31 H31C 119.9 . . ? C33 C32 C31 120.2(7) . . ? C33 C32 H32C 119.9 . . ? C31 C32 H32C 119.9 . . ? C32 C33 C34 120.2(7) . . ? C32 C33 H33C 119.9 . . ? C34 C33 H33C 119.9 . . ? C35 C34 C33 120.0(7) . . ? C35 C34 H34C 120.0 . . ? C33 C34 H34C 120.0 . . ? C34 C35 C30 119.8(6) . . ? C34 C35 H35C 120.1 . . ? C30 C35 H35C 120.1 . . ? C40 S4 Ta 116.8(2) . . ? C41 C40 C45 119.3(6) . . ? C41 C40 S4 124.2(5) . . ? C45 C40 S4 116.5(4) . . ? C40 C41 C42 119.9(6) . . ? C40 C41 H41C 120.1 . . ? C42 C41 H41C 120.1 . . ? C43 C42 C41 120.6(6) . . ? C43 C42 H42C 119.7 . . ? C41 C42 H42C 119.7 . . ? C42 C43 C44 119.9(6) . . ? C42 C43 H43C 120.1 . . ? C44 C43 H43C 120.1 . . ? C45 C44 C43 119.2(6) . . ? C45 C44 H44C 120.4 . . ? C43 C44 H44C 120.4 . . ? C44 C45 C40 121.1(6) . . ? C44 C45 H45C 119.4 . . ? C40 C45 H45C 119.4 . . ? C5T C1T C4T 79(5) 2_757 2_757 ? C5T C1T C2T 40(6) 2_757 . ? C4T C1T C2T 48.4(10) 2_757 . ? C5T C1T C6T 28(6) 2_757 2_757 ? C4T C1T C6T 102.8(13) 2_757 2_757 ? C2T C1T C6T 56.0(8) . 2_757 ? C4T C2T C5T 70.7(13) 2_757 2_757 ? C4T C2T C3T 65.1(13) 2_757 2_757 ? C5T C2T C3T 134(2) 2_757 2_757 ? C4T C2T C3T 169(2) 2_757 . ? C5T C2T C3T 112.0(17) 2_757 . ? C3T C2T C3T 109.3(11) 2_757 . ? C4T C2T C7T 56.3(14) 2_757 . ? C5T C2T C7T 127.0(17) 2_757 . ? C3T C2T C7T 13.5(12) 2_757 . ? C3T C2T C7T 120.0 . . ? C4T C2T C1T 64.3(14) 2_757 . ? C5T C2T C1T 9.3(17) 2_757 . ? C3T C2T C1T 129.3(12) 2_757 . ? C3T C2T C1T 119.6(3) . . ? C7T C2T C1T 120.2(3) . . ? C4T C2T C6T 130.7(19) 2_757 2_757 ? C5T C2T C6T 61.3(11) 2_757 2_757 ? C3T C2T C6T 154(3) 2_757 2_757 ? C3T C2T C6T 50.7(12) . 2_757 ? C7T C2T C6T 167.3(18) . 2_757 ? C1T C2T C6T 69.2(12) . 2_757 ? C4T C2T C2T 119(2) 2_757 2_757 ? C5T C2T C2T 158(3) 2_757 2_757 ? C3T C2T C2T 54.8(9) 2_757 2_757 ? C3T C2T C2T 54.5(9) . 2_757 ? C7T C2T C2T 66.0(9) . 2_757 ? C1T C2T C2T 167(2) . 2_757 ? C6T C2T C2T 103.0(18) 2_757 2_757 ? C4T C2T C7T 161(3) 2_757 2_757 ? C5T C2T C7T 113.4(19) 2_757 2_757 ? C3T C2T C7T 105.1(14) 2_757 2_757 ? C3T C2T C7T 7.9(13) . 2_757 ? C7T C2T C7T 116.7(9) . 2_757 ? C1T C2T C7T 121.8(9) . 2_757 ? C6T C2T C7T 52.7(9) 2_757 2_757 ? C2T C2T C7T 50.7(9) 2_757 2_757 ? C7T C3T C6T 114(6) 2_757 2_757 ? C7T C3T C2T 84(5) 2_757 2_757 ? C6T C3T C2T 134(2) 2_757 2_757 ? C7T C3T C4T 54(5) 2_757 . ? C6T C3T C4T 168(2) 2_757 . ? C2T C3T C4T 50.1(10) 2_757 . ? C7T C3T C2T 136(6) 2_757 . ? C6T C3T C2T 68.0(15) 2_757 . ? C2T C3T C2T 70.7(10) 2_757 . ? C4T C3T C2T 120.0 . . ? C2T C4T C7T 70.7(13) 2_757 2_757 ? C2T C4T C5T 56.3(10) 2_757 . ? C7T C4T C5T 127.0(12) 2_757 . ? C2T C4T C3T 64.7(11) 2_757 . ? C7T C4T C3T 12.4(16) 2_757 . ? C5T C4T C3T 120.0 . . ? C2T C4T C1T 67.3(12) 2_757 2_757 ? C7T C4T C1T 137(2) 2_757 2_757 ? C5T C4T C1T 12.7(11) . 2_757 ? C3T C4T C1T 131.8(10) . 2_757 ? C1T C5T C2T 131(6) 2_757 2_757 ? C1T C5T C4T 88(4) 2_757 . ? C2T C5T C4T 53.0(12) 2_757 . ? C1T C5T C6T 146(6) 2_757 . ? C2T C5T C6T 68.0(12) 2_757 . ? C4T C5T C6T 120.0 . . ? C3T C6T C5T 112.0(12) 2_757 . ? C3T C6T C7T 12.4(14) 2_757 . ? C5T C6T C7T 120.0 . . ? C3T C6T C2T 61.3(10) 2_757 2_757 ? C5T C6T C2T 50.7(9) . 2_757 ? C7T C6T C2T 70.0(9) . 2_757 ? C3T C6T C1T 116.0(16) 2_757 2_757 ? C5T C6T C1T 6.1(11) . 2_757 ? C7T C6T C1T 124.7(7) . 2_757 ? C2T C6T C1T 54.9(9) 2_757 2_757 ? C3T C7T C4T 114(6) 2_757 2_757 ? C3T C7T C6T 54(4) 2_757 . ? C4T C7T C6T 168(2) 2_757 . ? C3T C7T C2T 82(4) 2_757 . ? C4T C7T C2T 53.0(14) 2_757 . ? C6T C7T C2T 120.0 . . ? C3T C7T C2T 36(4) 2_757 2_757 ? C4T C7T C2T 113.4(18) 2_757 2_757 ? C6T C7T C2T 57.3(7) . 2_757 ? C2T C7T C2T 63.3(8) . 2_757 ? 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 B4 C1 C2 B10 1.9(6) . . . . ? B5 C1 C2 B10 -67.1(6) . . . . ? B6 C1 C2 B10 -107.0(5) . . . . ? Ta C1 C2 B10 61.0(4) . . . . ? B4 C1 C2 B11 70.5(6) . . . . ? B5 C1 C2 B11 1.5(6) . . . . ? B6 C1 C2 B11 -38.4(5) . . . . ? Ta C1 C2 B11 129.6(4) . . . . ? B4 C1 C2 B6 108.9(5) . . . . ? B5 C1 C2 B6 39.9(5) . . . . ? Ta C1 C2 B6 168.0(3) . . . . ? B4 C1 C2 Ta -59.1(4) . . . . ? B5 C1 C2 Ta -128.1(4) . . . . ? B6 C1 C2 Ta -168.0(3) . . . . ? C1 C2 Ta S3 -62.6(3) . . . . ? B10 C2 Ta S3 175.7(3) . . . . ? B11 C2 Ta S3 -166.5(5) . . . . ? B6 C2 Ta S3 -77.4(5) . . . . ? C1 C2 Ta S2 -136.4(3) . . . . ? B10 C2 Ta S2 101.8(3) . . . . ? B11 C2 Ta S2 119.7(5) . . . . ? B6 C2 Ta S2 -151.2(5) . . . . ? C1 C2 Ta S1 152.8(2) . . . . ? B10 C2 Ta S1 31.1(4) . . . . ? B11 C2 Ta S1 48.9(6) . . . . ? B6 C2 Ta S1 138.0(4) . . . . ? C1 C2 Ta S4 37.4(4) . . . . ? B10 C2 Ta S4 -84.3(4) . . . . ? B11 C2 Ta S4 -66.5(6) . . . . ? B6 C2 Ta S4 22.7(6) . . . . ? C1 C2 Ta B10 121.7(4) . . . . ? B11 C2 Ta B10 17.8(5) . . . . ? B6 C2 Ta B10 107.0(6) . . . . ? B10 C2 Ta C1 -121.7(4) . . . . ? B11 C2 Ta C1 -103.9(6) . . . . ? B6 C2 Ta C1 -14.7(4) . . . . ? C1 C2 Ta B4 35.5(3) . . . . ? B10 C2 Ta B4 -86.2(3) . . . . ? B11 C2 Ta B4 -68.4(5) . . . . ? B6 C2 Ta B4 20.8(5) . . . . ? C1 C2 Ta B9 81.4(3) . . . . ? B10 C2 Ta B9 -40.3(3) . . . . ? B11 C2 Ta B9 -22.5(5) . . . . ? B6 C2 Ta B9 66.7(5) . . . . ? C2 C1 Ta S3 119.9(3) . . . . ? B4 C1 Ta S3 -117.4(3) . . . . ? B5 C1 Ta S3 -138.0(5) . . . . ? B6 C1 Ta S3 134.5(5) . . . . ? C2 C1 Ta S2 42.1(3) . . . . ? B4 C1 Ta S2 164.7(3) . . . . ? B5 C1 Ta S2 144.2(5) . . . . ? B6 C1 Ta S2 56.7(5) . . . . ? C2 C1 Ta S1 -64.9(5) . . . . ? B4 C1 Ta S1 57.8(5) . . . . ? B5 C1 Ta S1 37.3(7) . . . . ? B6 C1 Ta S1 -50.3(7) . . . . ? B4 C1 Ta C2 122.6(4) . . . . ? B5 C1 Ta C2 102.1(6) . . . . ? B6 C1 Ta C2 14.6(4) . . . . ? C2 C1 Ta S4 -154.4(2) . . . . ? B4 C1 Ta S4 -31.8(3) . . . . ? B5 C1 Ta S4 -52.3(5) . . . . ? B6 C1 Ta S4 -139.8(4) . . . . ? C2 C1 Ta B10 -36.6(3) . . . . ? B4 C1 Ta B10 86.0(3) . . . . ? B5 C1 Ta B10 65.5(5) . . . . ? B6 C1 Ta B10 -22.0(5) . . . . ? C2 C1 Ta B4 -122.6(4) . . . . ? B5 C1 Ta B4 -20.5(5) . . . . ? B6 C1 Ta B4 -108.1(6) . . . . ? C2 C1 Ta B9 -81.5(3) . . . . ? B4 C1 Ta B9 41.1(3) . . . . ? B5 C1 Ta B9 20.6(5) . . . . ? B6 C1 Ta B9 -66.9(5) . . . . ? C2 C1 B4 B5 -105.1(5) . . . . ? B6 C1 B4 B5 -34.6(5) . . . . ? Ta C1 B4 B5 -163.1(4) . . . . ? C2 C1 B4 B8 -65.1(5) . . . . ? B5 C1 B4 B8 40.0(4) . . . . ? B6 C1 B4 B8 5.4(6) . . . . ? Ta C1 B4 B8 -123.0(4) . . . . ? C2 C1 B4 B9 -3.3(6) . . . . ? B5 C1 B4 B9 101.8(5) . . . . ? B6 C1 B4 B9 67.1(6) . . . . ? Ta C1 B4 B9 -61.3(3) . . . . ? C2 C1 B4 Ta 58.0(4) . . . . ? B5 C1 B4 Ta 163.1(4) . . . . ? B6 C1 B4 Ta 128.4(5) . . . . ? S3 Ta B4 C1 65.1(3) . . . . ? S2 Ta B4 C1 -22.5(4) . . . . ? S1 Ta B4 C1 -156.0(2) . . . . ? C2 Ta B4 C1 -33.9(3) . . . . ? S4 Ta B4 C1 147.5(3) . . . . ? B10 Ta B4 C1 -76.9(3) . . . . ? B9 Ta B4 C1 -115.2(5) . . . . ? S3 Ta B4 B5 83.1(5) . . . . ? S2 Ta B4 B5 -4.5(6) . . . . ? S1 Ta B4 B5 -138.0(4) . . . . ? C2 Ta B4 B5 -15.9(4) . . . . ? S4 Ta B4 B5 165.5(5) . . . . ? B10 Ta B4 B5 -58.9(5) . . . . ? C1 Ta B4 B5 18.0(4) . . . . ? B9 Ta B4 B5 -97.2(6) . . . . ? S3 Ta B4 B8 157.8(5) . . . . ? S2 Ta B4 B8 70.1(5) . . . . ? S1 Ta B4 B8 -63.3(6) . . . . ? C2 Ta B4 B8 58.8(5) . . . . ? S4 Ta B4 B8 -119.9(5) . . . . ? B10 Ta B4 B8 15.7(5) . . . . ? C1 Ta B4 B8 92.6(6) . . . . ? B9 Ta B4 B8 -22.5(4) . . . . ? S3 Ta B4 B9 -179.7(3) . . . . ? S2 Ta B4 B9 92.7(3) . . . . ? S1 Ta B4 B9 -40.8(4) . . . . ? C2 Ta B4 B9 81.3(3) . . . . ? S4 Ta B4 B9 -97.3(3) . . . . ? B10 Ta B4 B9 38.3(3) . . . . ? C1 Ta B4 B9 115.2(5) . . . . ? C2 C1 B5 B6 -40.8(5) . . . . ? B4 C1 B5 B6 -144.5(5) . . . . ? Ta C1 B5 B6 -122.7(5) . . . . ? C2 C1 B5 B8 62.6(6) . . . . ? B4 C1 B5 B8 -41.1(5) . . . . ? B6 C1 B5 B8 103.4(5) . . . . ? Ta C1 B5 B8 -19.3(7) . . . . ? C2 C1 B5 B7 0.1(6) . . . . ? B4 C1 B5 B7 -103.6(5) . . . . ? B6 C1 B5 B7 40.9(5) . . . . ? Ta C1 B5 B7 -81.8(6) . . . . ? C2 C1 B5 B4 103.7(5) . . . . ? B6 C1 B5 B4 144.5(5) . . . . ? Ta C1 B5 B4 21.8(5) . . . . ? B8 B4 B5 C1 -133.1(5) . . . . ? B9 B4 B5 C1 -96.9(5) . . . . ? Ta B4 B5 C1 -19.8(4) . . . . ? C1 B4 B5 B6 31.8(4) . . . . ? B8 B4 B5 B6 -101.3(5) . . . . ? B9 B4 B5 B6 -65.1(5) . . . . ? Ta B4 B5 B6 12.0(7) . . . . ? C1 B4 B5 B8 133.1(5) . . . . ? B9 B4 B5 B8 36.2(4) . . . . ? Ta B4 B5 B8 113.3(5) . . . . ? C1 B4 B5 B7 95.7(5) . . . . ? B8 B4 B5 B7 -37.4(5) . . . . ? B9 B4 B5 B7 -1.2(6) . . . . ? Ta B4 B5 B7 75.9(6) . . . . ? B4 C1 B6 C2 -102.6(5) . . . . ? B5 C1 B6 C2 -137.8(5) . . . . ? Ta C1 B6 C2 -15.2(4) . . . . ? C2 C1 B6 B5 137.8(5) . . . . ? B4 C1 B6 B5 35.2(5) . . . . ? Ta C1 B6 B5 122.6(5) . . . . ? C2 C1 B6 B7 96.7(5) . . . . ? B4 C1 B6 B7 -5.9(7) . . . . ? B5 C1 B6 B7 -41.0(5) . . . . ? Ta C1 B6 B7 81.6(6) . . . . ? C2 C1 B6 B11 34.9(4) . . . . ? B4 C1 B6 B11 -67.7(6) . . . . ? B5 C1 B6 B11 -102.9(5) . . . . ? Ta C1 B6 B11 19.7(6) . . . . ? B10 C2 B6 C1 103.7(5) . . . . ? B11 C2 B6 C1 138.8(5) . . . . ? Ta C2 B6 C1 16.1(5) . . . . ? C1 C2 B6 B5 -36.0(4) . . . . ? B10 C2 B6 B5 67.7(6) . . . . ? B11 C2 B6 B5 102.8(5) . . . . ? Ta C2 B6 B5 -19.9(6) . . . . ? C1 C2 B6 B7 -98.2(5) . . . . ? B10 C2 B6 B7 5.5(7) . . . . ? B11 C2 B6 B7 40.6(5) . . . . ? Ta C2 B6 B7 -82.1(6) . . . . ? C1 C2 B6 B11 -138.8(5) . . . . ? B10 C2 B6 B11 -35.1(5) . . . . ? Ta C2 B6 B11 -122.7(5) . . . . ? B8 B5 B6 C1 -95.9(5) . . . . ? B7 B5 B6 C1 -133.1(5) . . . . ? B4 B5 B6 C1 -31.2(4) . . . . ? C1 B5 B6 C2 33.9(4) . . . . ? B8 B5 B6 C2 -62.0(5) . . . . ? B7 B5 B6 C2 -99.2(5) . . . . ? B4 B5 B6 C2 2.7(6) . . . . ? C1 B5 B6 B7 133.1(5) . . . . ? B8 B5 B6 B7 37.3(5) . . . . ? B4 B5 B6 B7 101.9(5) . . . . ? C1 B5 B6 B11 94.0(5) . . . . ? B8 B5 B6 B11 -1.9(6) . . . . ? B7 B5 B6 B11 -39.1(5) . . . . ? B4 B5 B6 B11 62.8(6) . . . . ? C1 B6 B7 B11 -95.7(5) . . . . ? C2 B6 B7 B11 -39.7(5) . . . . ? B5 B6 B7 B11 -135.9(5) . . . . ? C1 B6 B7 B12 -59.4(6) . . . . ? C2 B6 B7 B12 -3.4(7) . . . . ? B5 B6 B7 B12 -99.6(6) . . . . ? B11 B6 B7 B12 36.3(5) . . . . ? C1 B6 B7 B8 3.6(7) . . . . ? C2 B6 B7 B8 59.7(6) . . . . ? B5 B6 B7 B8 -36.5(5) . . . . ? B11 B6 B7 B8 99.4(6) . . . . ? C1 B6 B7 B5 40.1(5) . . . . ? C2 B6 B7 B5 96.2(5) . . . . ? B11 B6 B7 B5 135.9(5) . . . . ? C1 B5 B7 B6 -40.5(5) . . . . ? B8 B5 B7 B6 -138.6(5) . . . . ? B4 B5 B7 B6 -101.0(5) . . . . ? C1 B5 B7 B11 -1.5(6) . . . . ? B6 B5 B7 B11 39.0(5) . . . . ? B8 B5 B7 B11 -99.7(6) . . . . ? B4 B5 B7 B11 -62.0(6) . . . . ? C1 B5 B7 B12 61.0(6) . . . . ? B6 B5 B7 B12 101.5(5) . . . . ? B8 B5 B7 B12 -37.2(5) . . . . ? B4 B5 B7 B12 0.5(6) . . . . ? C1 B5 B7 B8 98.1(5) . . . . ? B6 B5 B7 B8 138.6(5) . . . . ? B4 B5 B7 B8 37.6(5) . . . . ? C1 B5 B8 B12 -61.6(6) . . . . ? B6 B5 B8 B12 0.4(6) . . . . ? B7 B5 B8 B12 37.6(5) . . . . ? B4 B5 B8 B12 -101.1(5) . . . . ? C1 B5 B8 B7 -99.2(5) . . . . ? B6 B5 B8 B7 -37.2(5) . . . . ? B4 B5 B8 B7 -138.7(5) . . . . ? C1 B5 B8 B4 39.5(4) . . . . ? B6 B5 B8 B4 101.5(5) . . . . ? B7 B5 B8 B4 138.7(5) . . . . ? C1 B5 B8 B9 2.4(6) . . . . ? B6 B5 B8 B9 64.4(6) . . . . ? B7 B5 B8 B9 101.6(5) . . . . ? B4 B5 B8 B9 -37.1(5) . . . . ? B6 B7 B8 B5 36.6(5) . . . . ? B11 B7 B8 B5 99.6(5) . . . . ? B12 B7 B8 B5 138.1(5) . . . . ? B6 B7 B8 B12 -101.5(5) . . . . ? B11 B7 B8 B12 -38.5(4) . . . . ? B5 B7 B8 B12 -138.1(5) . . . . ? B6 B7 B8 B4 -0.6(7) . . . . ? B11 B7 B8 B4 62.4(6) . . . . ? B12 B7 B8 B4 100.9(5) . . . . ? B5 B7 B8 B4 -37.2(5) . . . . ? B6 B7 B8 B9 -65.3(6) . . . . ? B11 B7 B8 B9 -2.2(6) . . . . ? B12 B7 B8 B9 36.3(4) . . . . ? B5 B7 B8 B9 -101.8(5) . . . . ? C1 B4 B8 B5 -40.0(5) . . . . ? B9 B4 B8 B5 -139.3(5) . . . . ? Ta B4 B8 B5 -114.7(5) . . . . ? C1 B4 B8 B12 61.1(6) . . . . ? B5 B4 B8 B12 101.0(5) . . . . ? B9 B4 B8 B12 -38.2(5) . . . . ? Ta B4 B8 B12 -13.7(7) . . . . ? C1 B4 B8 B7 -2.7(6) . . . . ? B5 B4 B8 B7 37.3(5) . . . . ? B9 B4 B8 B7 -102.0(5) . . . . ? Ta B4 B8 B7 -77.4(6) . . . . ? C1 B4 B8 B9 99.3(5) . . . . ? B5 B4 B8 B9 139.3(5) . . . . ? Ta B4 B8 B9 24.6(4) . . . . ? B5 B8 B9 N1 152.2(5) . . . . ? B12 B8 B9 N1 -107.2(6) . . . . ? B7 B8 B9 N1 -143.4(5) . . . . ? B4 B8 B9 N1 115.3(6) . . . . ? B5 B8 B9 B10 -61.5(6) . . . . ? B12 B8 B9 B10 39.0(4) . . . . ? B7 B8 B9 B10 2.8(6) . . . . ? B4 B8 B9 B10 -98.4(5) . . . . ? B5 B8 B9 B12 -100.6(5) . . . . ? B7 B8 B9 B12 -36.2(4) . . . . ? B4 B8 B9 B12 -137.4(5) . . . . ? B5 B8 B9 B4 36.8(5) . . . . ? B12 B8 B9 B4 137.4(5) . . . . ? B7 B8 B9 B4 101.2(5) . . . . ? B5 B8 B9 Ta 12.7(7) . . . . ? B12 B8 B9 Ta 113.2(5) . . . . ? B7 B8 B9 Ta 77.0(6) . . . . ? B4 B8 B9 Ta -24.2(5) . . . . ? C1 B4 B9 N1 158.3(5) . . . . ? B5 B4 B9 N1 -140.2(5) . . . . ? B8 B4 B9 N1 -104.4(6) . . . . ? Ta B4 B9 N1 96.9(5) . . . . ? C1 B4 B9 B10 3.5(5) . . . . ? B5 B4 B9 B10 64.9(5) . . . . ? B8 B4 B9 B10 100.8(5) . . . . ? Ta B4 B9 B10 -58.0(4) . . . . ? C1 B4 B9 B12 -60.0(5) . . . . ? B5 B4 B9 B12 1.4(6) . . . . ? B8 B4 B9 B12 37.3(4) . . . . ? Ta B4 B9 B12 -121.5(4) . . . . ? C1 B4 B9 B8 -97.3(5) . . . . ? B5 B4 B9 B8 -35.9(4) . . . . ? Ta B4 B9 B8 -158.8(4) . . . . ? C1 B4 B9 Ta 61.5(3) . . . . ? B5 B4 B9 Ta 122.9(4) . . . . ? B8 B4 B9 Ta 158.8(4) . . . . ? S3 Ta B9 N1 -120.2(3) . . . . ? S2 Ta B9 N1 114.8(3) . . . . ? S1 Ta B9 N1 27.4(4) . . . . ? C2 Ta B9 N1 160.5(4) . . . . ? S4 Ta B9 N1 -48.5(3) . . . . ? B10 Ta B9 N1 121.4(5) . . . . ? C1 Ta B9 N1 -159.0(4) . . . . ? B4 Ta B9 N1 -120.7(5) . . . . ? S3 Ta B9 B10 118.4(3) . . . . ? S2 Ta B9 B10 -6.6(4) . . . . ? S1 Ta B9 B10 -94.0(3) . . . . ? C2 Ta B9 B10 39.1(3) . . . . ? S4 Ta B9 B10 -169.8(3) . . . . ? C1 Ta B9 B10 79.6(3) . . . . ? B4 Ta B9 B10 118.0(5) . . . . ? S3 Ta B9 B12 96.5(5) . . . . ? S2 Ta B9 B12 -28.5(5) . . . . ? S1 Ta B9 B12 -115.9(5) . . . . ? C2 Ta B9 B12 17.2(4) . . . . ? S4 Ta B9 B12 168.2(5) . . . . ? B10 Ta B9 B12 -22.0(4) . . . . ? C1 Ta B9 B12 57.7(5) . . . . ? B4 Ta B9 B12 96.0(6) . . . . ? S3 Ta B9 B8 22.8(6) . . . . ? S2 Ta B9 B8 -102.3(5) . . . . ? S1 Ta B9 B8 170.3(5) . . . . ? C2 Ta B9 B8 -56.6(5) . . . . ? S4 Ta B9 B8 94.5(5) . . . . ? B10 Ta B9 B8 -95.7(6) . . . . ? C1 Ta B9 B8 -16.1(4) . . . . ? B4 Ta B9 B8 22.3(4) . . . . ? S3 Ta B9 B4 0.5(5) . . . . ? S2 Ta B9 B4 -124.5(3) . . . . ? S1 Ta B9 B4 148.1(3) . . . . ? C2 Ta B9 B4 -78.8(3) . . . . ? S4 Ta B9 B4 72.2(3) . . . . ? B10 Ta B9 B4 -118.0(5) . . . . ? C1 Ta B9 B4 -38.3(3) . . . . ? C1 C2 B10 B9 0.5(6) . . . . ? B11 C2 B10 B9 -102.4(5) . . . . ? B6 C2 B10 B9 -67.8(6) . . . . ? Ta C2 B10 B9 62.8(4) . . . . ? C1 C2 B10 B11 102.9(5) . . . . ? B6 C2 B10 B11 34.6(5) . . . . ? Ta C2 B10 B11 165.3(4) . . . . ? C1 C2 B10 B12 63.2(6) . . . . ? B11 C2 B10 B12 -39.8(5) . . . . ? B6 C2 B10 B12 -5.1(7) . . . . ? Ta C2 B10 B12 125.5(4) . . . . ? C1 C2 B10 Ta -62.3(4) . . . . ? B11 C2 B10 Ta -165.3(4) . . . . ? B6 C2 B10 Ta -130.6(5) . . . . ? N1 B9 B10 C2 -157.1(5) . . . . ? B12 B9 B10 C2 98.2(5) . . . . ? B8 B9 B10 C2 59.9(5) . . . . ? B4 B9 B10 C2 -2.4(6) . . . . ? Ta B9 B10 C2 -61.2(3) . . . . ? N1 B9 B10 B11 140.7(5) . . . . ? B12 B9 B10 B11 36.0(4) . . . . ? B8 B9 B10 B11 -2.3(6) . . . . ? B4 B9 B10 B11 -64.6(5) . . . . ? Ta B9 B10 B11 -123.4(4) . . . . ? N1 B9 B10 B12 104.7(6) . . . . ? B8 B9 B10 B12 -38.3(4) . . . . ? B4 B9 B10 B12 -100.6(5) . . . . ? Ta B9 B10 B12 -159.4(4) . . . . ? N1 B9 B10 Ta -95.9(5) . . . . ? B12 B9 B10 Ta 159.4(4) . . . . ? B8 B9 B10 Ta 121.0(4) . . . . ? B4 B9 B10 Ta 58.7(3) . . . . ? S3 Ta B10 C2 -7.0(5) . . . . ? S2 Ta B10 C2 -70.2(3) . . . . ? S1 Ta B10 C2 -156.5(3) . . . . ? S4 Ta B10 C2 127.0(3) . . . . ? C1 Ta B10 C2 34.1(3) . . . . ? B4 Ta B10 C2 76.2(3) . . . . ? B9 Ta B10 C2 115.2(5) . . . . ? S3 Ta B10 B9 -122.2(3) . . . . ? S2 Ta B10 B9 174.6(3) . . . . ? S1 Ta B10 B9 88.3(3) . . . . ? C2 Ta B10 B9 -115.2(5) . . . . ? S4 Ta B10 B9 11.7(4) . . . . ? C1 Ta B10 B9 -81.1(3) . . . . ? B4 Ta B10 B9 -39.0(3) . . . . ? S3 Ta B10 B11 -22.8(7) . . . . ? S2 Ta B10 B11 -86.0(5) . . . . ? S1 Ta B10 B11 -172.3(5) . . . . ? C2 Ta B10 B11 -15.8(4) . . . . ? S4 Ta B10 B11 111.2(5) . . . . ? C1 Ta B10 B11 18.4(5) . . . . ? B4 Ta B10 B11 60.5(5) . . . . ? B9 Ta B10 B11 99.4(6) . . . . ? S3 Ta B10 B12 -99.4(5) . . . . ? S2 Ta B10 B12 -162.6(5) . . . . ? S1 Ta B10 B12 111.1(5) . . . . ? C2 Ta B10 B12 -92.4(6) . . . . ? S4 Ta B10 B12 34.6(6) . . . . ? C1 Ta B10 B12 -58.2(5) . . . . ? B4 Ta B10 B12 -16.1(5) . . . . ? B9 Ta B10 B12 22.8(4) . . . . ? C1 C2 B11 B12 -65.0(6) . . . . ? B10 C2 B11 B12 40.7(5) . . . . ? B6 C2 B11 B12 -103.5(5) . . . . ? Ta C2 B11 B12 21.7(7) . . . . ? C1 C2 B11 B7 -2.4(6) . . . . ? B10 C2 B11 B7 103.3(5) . . . . ? B6 C2 B11 B7 -40.9(5) . . . . ? Ta C2 B11 B7 84.3(6) . . . . ? C1 C2 B11 B10 -105.7(5) . . . . ? B6 C2 B11 B10 -144.2(5) . . . . ? Ta C2 B11 B10 -19.0(5) . . . . ? C1 C2 B11 B6 38.5(5) . . . . ? B10 C2 B11 B6 144.2(5) . . . . ? Ta C2 B11 B6 125.2(5) . . . . ? B6 B7 B11 C2 41.0(5) . . . . ? B12 B7 B11 C2 -98.3(5) . . . . ? B8 B7 B11 C2 -59.7(6) . . . . ? B5 B7 B11 C2 2.3(6) . . . . ? B6 B7 B11 B12 139.3(5) . . . . ? B8 B7 B11 B12 38.6(4) . . . . ? B5 B7 B11 B12 100.7(6) . . . . ? B6 B7 B11 B10 101.5(5) . . . . ? B12 B7 B11 B10 -37.9(4) . . . . ? B8 B7 B11 B10 0.7(6) . . . . ? B5 B7 B11 B10 62.8(6) . . . . ? B12 B7 B11 B6 -139.3(5) . . . . ? B8 B7 B11 B6 -100.7(5) . . . . ? B5 B7 B11 B6 -38.6(5) . . . . ? B9 B10 B11 C2 97.3(5) . . . . ? B12 B10 B11 C2 133.8(5) . . . . ? Ta B10 B11 C2 17.2(4) . . . . ? C2 B10 B11 B12 -133.8(5) . . . . ? B9 B10 B11 B12 -36.5(4) . . . . ? Ta B10 B11 B12 -116.7(5) . . . . ? C2 B10 B11 B7 -96.3(5) . . . . ? B9 B10 B11 B7 1.0(6) . . . . ? B12 B10 B11 B7 37.5(5) . . . . ? Ta B10 B11 B7 -79.1(6) . . . . ? C2 B10 B11 B6 -32.5(4) . . . . ? B9 B10 B11 B6 64.8(6) . . . . ? B12 B10 B11 B6 101.3(5) . . . . ? Ta B10 B11 B6 -15.3(7) . . . . ? C1 B6 B11 C2 -33.1(4) . . . . ? B5 B6 B11 C2 -93.8(5) . . . . ? B7 B6 B11 C2 -133.2(5) . . . . ? C1 B6 B11 B12 63.4(5) . . . . ? C2 B6 B11 B12 96.5(5) . . . . ? B5 B6 B11 B12 2.7(6) . . . . ? B7 B6 B11 B12 -36.7(5) . . . . ? C1 B6 B11 B7 100.1(5) . . . . ? C2 B6 B11 B7 133.2(5) . . . . ? B5 B6 B11 B7 39.4(5) . . . . ? C1 B6 B11 B10 -1.6(6) . . . . ? C2 B6 B11 B10 31.6(4) . . . . ? B5 B6 B11 B10 -62.3(6) . . . . ? B7 B6 B11 B10 -101.6(6) . . . . ? C2 B11 B12 B8 60.6(6) . . . . ? B7 B11 B12 B8 -39.0(5) . . . . ? B10 B11 B12 B8 99.6(5) . . . . ? B6 B11 B12 B8 -2.4(6) . . . . ? C2 B11 B12 B7 99.5(5) . . . . ? B10 B11 B12 B7 138.5(5) . . . . ? B6 B11 B12 B7 36.5(5) . . . . ? C2 B11 B12 B9 -3.3(6) . . . . ? B7 B11 B12 B9 -102.8(5) . . . . ? B10 B11 B12 B9 35.7(5) . . . . ? B6 B11 B12 B9 -66.2(6) . . . . ? C2 B11 B12 B10 -39.0(4) . . . . ? B7 B11 B12 B10 -138.5(5) . . . . ? B6 B11 B12 B10 -102.0(5) . . . . ? B5 B8 B12 B11 1.3(6) . . . . ? B7 B8 B12 B11 39.0(4) . . . . ? B4 B8 B12 B11 -62.5(6) . . . . ? B9 B8 B12 B11 -101.0(5) . . . . ? B5 B8 B12 B7 -37.7(5) . . . . ? B4 B8 B12 B7 -101.5(5) . . . . ? B9 B8 B12 B7 -139.9(5) . . . . ? B5 B8 B12 B9 102.2(5) . . . . ? B7 B8 B12 B9 139.9(5) . . . . ? B4 B8 B12 B9 38.5(4) . . . . ? B5 B8 B12 B10 64.1(6) . . . . ? B7 B8 B12 B10 101.8(5) . . . . ? B4 B8 B12 B10 0.3(6) . . . . ? B9 B8 B12 B10 -38.2(4) . . . . ? B6 B7 B12 B11 -36.5(5) . . . . ? B8 B7 B12 B11 -136.2(5) . . . . ? B5 B7 B12 B11 -99.2(5) . . . . ? B6 B7 B12 B8 99.7(5) . . . . ? B11 B7 B12 B8 136.2(5) . . . . ? B5 B7 B12 B8 37.0(5) . . . . ? B6 B7 B12 B9 63.2(6) . . . . ? B11 B7 B12 B9 99.7(5) . . . . ? B8 B7 B12 B9 -36.5(4) . . . . ? B5 B7 B12 B9 0.5(6) . . . . ? B6 B7 B12 B10 0.5(7) . . . . ? B11 B7 B12 B10 37.1(5) . . . . ? B8 B7 B12 B10 -99.1(5) . . . . ? B5 B7 B12 B10 -62.2(6) . . . . ? N1 B9 B12 B11 -152.7(5) . . . . ? B10 B9 B12 B11 -36.1(5) . . . . ? B8 B9 B12 B11 100.2(5) . . . . ? B4 B9 B12 B11 62.7(6) . . . . ? Ta B9 B12 B11 -12.8(7) . . . . ? N1 B9 B12 B8 107.1(6) . . . . ? B10 B9 B12 B8 -136.3(5) . . . . ? B4 B9 B12 B8 -37.5(4) . . . . ? Ta B9 B12 B8 -112.9(5) . . . . ? N1 B9 B12 B7 143.5(5) . . . . ? B10 B9 B12 B7 -100.0(5) . . . . ? B8 B9 B12 B7 36.3(5) . . . . ? B4 B9 B12 B7 -1.2(6) . . . . ? Ta B9 B12 B7 -76.6(6) . . . . ? N1 B9 B12 B10 -116.6(6) . . . . ? B8 B9 B12 B10 136.3(5) . . . . ? B4 B9 B12 B10 98.8(5) . . . . ? Ta B9 B12 B10 23.4(4) . . . . ? C2 B10 B12 B11 39.9(5) . . . . ? B9 B10 B12 B11 139.5(5) . . . . ? Ta B10 B12 B11 114.4(6) . . . . ? C2 B10 B12 B8 -60.7(6) . . . . ? B9 B10 B12 B8 38.9(5) . . . . ? B11 B10 B12 B8 -100.6(5) . . . . ? Ta B10 B12 B8 13.8(7) . . . . ? C2 B10 B12 B7 2.6(6) . . . . ? B9 B10 B12 B7 102.3(5) . . . . ? B11 B10 B12 B7 -37.2(5) . . . . ? Ta B10 B12 B7 77.2(6) . . . . ? C2 B10 B12 B9 -99.6(5) . . . . ? B11 B10 B12 B9 -139.5(5) . . . . ? Ta B10 B12 B9 -25.1(5) . . . . ? B10 B9 N1 C4 -166.0(4) . . . . ? B12 B9 N1 C4 -94.0(6) . . . . ? B8 B9 N1 C4 -26.4(7) . . . . ? B4 B9 N1 C4 43.9(7) . . . . ? Ta B9 N1 C4 119.6(4) . . . . ? B10 B9 N1 C3 -35.6(7) . . . . ? B12 B9 N1 C3 36.4(7) . . . . ? B8 B9 N1 C3 104.0(5) . . . . ? B4 B9 N1 C3 174.3(4) . . . . ? Ta B9 N1 C3 -110.0(4) . . . . ? S3 Ta S1 C10 -92.71(5) . . . . ? S2 Ta S1 C10 -16.95(4) . . . . ? C2 Ta S1 C10 47.83(17) . . . . ? S4 Ta S1 C10 -171.95(4) . . . . ? B10 Ta S1 C10 67.07(16) . . . . ? C1 Ta S1 C10 92.7(3) . . . . ? B4 Ta S1 C10 133.6(2) . . . . ? B9 Ta S1 C10 107.85(15) . . . . ? Ta S1 C10 C11 116.1 . . . . ? Ta S1 C10 C15 -69.9(3) . . . . ? C15 C10 C11 C12 1.6(4) . . . . ? S1 C10 C11 C12 175.9(3) . . . . ? C10 C11 C12 C13 -0.7(7) . . . . ? C11 C12 C13 C14 -0.4(10) . . . . ? C12 C13 C14 C15 0.4(10) . . . . ? C13 C14 C15 C10 0.6(9) . . . . ? C11 C10 C15 C14 -1.5(7) . . . . ? S1 C10 C15 C14 -175.6(4) . . . . ? S3 Ta S2 C20 62.6(2) . . . . ? S1 Ta S2 C20 -56.3(2) . . . . ? C2 Ta S2 C20 170.5(3) . . . . ? S4 Ta S2 C20 -1.1(3) . . . . ? B10 Ta S2 C20 -150.7(3) . . . . ? C1 Ta S2 C20 145.6(2) . . . . ? B4 Ta S2 C20 159.7(3) . . . . ? B9 Ta S2 C20 -146.4(3) . . . . ? Ta S2 C20 C21 -10.5(6) . . . . ? Ta S2 C20 C25 170.1(4) . . . . ? C25 C20 C21 C22 -0.8(9) . . . . ? S2 C20 C21 C22 179.8(5) . . . . ? C20 C21 C22 C23 0.3(9) . . . . ? C21 C22 C23 C24 -0.2(10) . . . . ? C22 C23 C24 C25 0.7(10) . . . . ? C23 C24 C25 C20 -1.2(10) . . . . ? C21 C20 C25 C24 1.2(9) . . . . ? S2 C20 C25 C24 -179.3(5) . . . . ? S2 Ta S3 C30 -173.8(2) . . . . ? S1 Ta S3 C30 -93.4(2) . . . . ? C2 Ta S3 C30 116.8(3) . . . . ? S4 Ta S3 C30 -20.5(2) . . . . ? B10 Ta S3 C30 121.4(4) . . . . ? C1 Ta S3 C30 84.5(3) . . . . ? B4 Ta S3 C30 49.7(3) . . . . ? B9 Ta S3 C30 49.4(4) . . . . ? Ta S3 C30 C31 127.8(4) . . . . ? Ta S3 C30 C35 -59.0(5) . . . . ? C35 C30 C31 C32 3.4(9) . . . . ? S3 C30 C31 C32 176.7(5) . . . . ? C30 C31 C32 C33 -1.8(10) . . . . ? C31 C32 C33 C34 -1.0(10) . . . . ? C32 C33 C34 C35 2.2(10) . . . . ? C33 C34 C35 C30 -0.6(10) . . . . ? C31 C30 C35 C34 -2.2(9) . . . . ? S3 C30 C35 C34 -175.2(5) . . . . ? S3 Ta S4 C40 -72.8(2) . . . . ? S2 Ta S4 C40 -11.1(2) . . . . ? S1 Ta S4 C40 46.5(2) . . . . ? C2 Ta S4 C40 -179.3(3) . . . . ? B10 Ta S4 C40 133.0(3) . . . . ? C1 Ta S4 C40 -157.1(2) . . . . ? B4 Ta S4 C40 -177.5(3) . . . . ? B9 Ta S4 C40 140.7(3) . . . . ? Ta S4 C40 C41 34.3(5) . . . . ? Ta S4 C40 C45 -148.1(4) . . . . ? C45 C40 C41 C42 0.8(8) . . . . ? S4 C40 C41 C42 178.4(4) . . . . ? C40 C41 C42 C43 0.7(9) . . . . ? C41 C42 C43 C44 -1.3(9) . . . . ? C42 C43 C44 C45 0.4(9) . . . . ? C43 C44 C45 C40 1.1(9) . . . . ? C41 C40 C45 C44 -1.7(9) . . . . ? S4 C40 C45 C44 -179.5(5) . . . . ? C5T C1T C2T C4T -132(13) 2_757 . . 2_757 ? C6T C1T C2T C4T -163(4) 2_757 . . 2_757 ? C4T C1T C2T C5T 132(13) 2_757 . . 2_757 ? C6T C1T C2T C5T -32(10) 2_757 . . 2_757 ? C5T C1T C2T C3T -127(13) 2_757 . . 2_757 ? C4T C1T C2T C3T 5.2(13) 2_757 . . 2_757 ? C6T C1T C2T C3T -158(4) 2_757 . . 2_757 ? C5T C1T C2T C3T 37(11) 2_757 . . . ? C4T C1T C2T C3T 168(3) 2_757 . . . ? C6T C1T C2T C3T 5.0(17) 2_757 . . . ? C5T C1T C2T C7T -139(11) 2_757 . . . ? C4T C1T C2T C7T -7.1(19) 2_757 . . . ? C6T C1T C2T C7T -170(3) 2_757 . . . ? C5T C1T C2T C6T 32(10) 2_757 . . 2_757 ? C4T C1T C2T C6T 163(4) 2_757 . . 2_757 ? C5T C1T C2T C2T -23(9) 2_757 . . 2_757 ? C4T C1T C2T C2T 109(8) 2_757 . . 2_757 ? C6T C1T C2T C2T -55(6) 2_757 . . 2_757 ? C5T C1T C2T C7T 28(10) 2_757 . . 2_757 ? C4T C1T C2T C7T 159(4) 2_757 . . 2_757 ? C6T C1T C2T C7T -3.9(10) 2_757 . . 2_757 ? C4T C2T C3T C7T 0(9) 2_757 . . 2_757 ? C5T C2T C3T C7T -102(8) 2_757 . . 2_757 ? C3T C2T C3T C7T 58(6) 2_757 . . 2_757 ? C7T C2T C3T C7T 67(7) . . . 2_757 ? C1T C2T C3T C7T -108(7) . . . 2_757 ? C6T C2T C3T C7T -102(8) 2_757 . . 2_757 ? C2T C2T C3T C7T 58(6) 2_757 . . 2_757 ? C4T C2T C3T C6T 102(9) 2_757 . . 2_757 ? C5T C2T C3T C6T 0.0(11) 2_757 . . 2_757 ? C3T C2T C3T C6T 160(4) 2_757 . . 2_757 ? C7T C2T C3T C6T 169(3) . . . 2_757 ? C1T C2T C3T C6T -6(2) . . . 2_757 ? C2T C2T C3T C6T 160(4) 2_757 . . 2_757 ? C7T C2T C3T C6T 102(8) 2_757 . . 2_757 ? C4T C2T C3T C2T -58(7) 2_757 . . 2_757 ? C5T C2T C3T C2T -160(4) 2_757 . . 2_757 ? C3T C2T C3T C2T 0.0(8) 2_757 . . 2_757 ? C7T C2T C3T C2T 9.2(13) . . . 2_757 ? C1T C2T C3T C2T -166(3) . . . 2_757 ? C6T C2T C3T C2T -160(4) 2_757 . . 2_757 ? C7T C2T C3T C2T -58(6) 2_757 . . 2_757 ? C4T C2T C3T C4T -67(8) 2_757 . . . ? C5T C2T C3T C4T -169(3) 2_757 . . . ? C3T C2T C3T C4T -9.2(14) 2_757 . . . ? C7T C2T C3T C4T 0.0 . . . . ? C1T C2T C3T C4T -175(2) . . . . ? C6T C2T C3T C4T -169(3) 2_757 . . . ? C2T C2T C3T C4T -9.2(14) 2_757 . . . ? C7T C2T C3T C4T -67(7) 2_757 . . . ? C7T C3T C4T C2T -116(8) 2_757 . . 2_757 ? C6T C3T C4T C2T -116(11) 2_757 . . 2_757 ? C2T C3T C4T C2T 11.3(17) . . . 2_757 ? C6T C3T C4T C7T 0(5) 2_757 . . 2_757 ? C2T C3T C4T C7T 116(8) 2_757 . . 2_757 ? C2T C3T C4T C7T 128(7) . . . 2_757 ? C7T C3T C4T C5T -128(7) 2_757 . . . ? C6T C3T C4T C5T -128(9) 2_757 . . . ? C2T C3T C4T C5T -11.3(17) 2_757 . . . ? C2T C3T C4T C5T 0.0 . . . . ? C7T C3T C4T C1T -122(8) 2_757 . . 2_757 ? C6T C3T C4T C1T -122(9) 2_757 . . 2_757 ? C2T C3T C4T C1T -5(3) 2_757 . . 2_757 ? C2T C3T C4T C1T 6(2) . . . 2_757 ? C2T C4T C5T C1T 147(8) 2_757 . . 2_757 ? C7T C4T C5T C1T 147(8) 2_757 . . 2_757 ? C3T C4T C5T C1T 160(8) . . . 2_757 ? C7T C4T C5T C2T 0.0(11) 2_757 . . 2_757 ? C3T C4T C5T C2T 12.3(18) . . . 2_757 ? C1T C4T C5T C2T -147(8) 2_757 . . 2_757 ? C2T C4T C5T C6T -12.3(19) 2_757 . . . ? C7T C4T C5T C6T -12(2) 2_757 . . . ? C3T C4T C5T C6T 0.0 . . . . ? C1T C4T C5T C6T -160(8) 2_757 . . . ? C1T C5T C6T C3T -132(12) 2_757 . . 2_757 ? C2T C5T C6T C3T 0.0(8) 2_757 . . 2_757 ? C4T C5T C6T C3T 10.6(17) . . . 2_757 ? C1T C5T C6T C7T -142(12) 2_757 . . . ? C2T C5T C6T C7T -10.6(16) 2_757 . . . ? C4T C5T C6T C7T 0.0 . . . . ? C1T C5T C6T C2T -132(12) 2_757 . . 2_757 ? C4T C5T C6T C2T 10.6(16) . . . 2_757 ? C2T C5T C6T C1T 132(12) 2_757 . . 2_757 ? C4T C5T C6T C1T 142(12) . . . 2_757 ? C5T C6T C7T C3T 52(6) . . . 2_757 ? C2T C6T C7T C3T 44(5) 2_757 . . 2_757 ? C1T C6T C7T C3T 48(6) 2_757 . . 2_757 ? C3T C6T C7T C4T 0(5) 2_757 . . 2_757 ? C5T C6T C7T C4T 52(9) . . . 2_757 ? C2T C6T C7T C4T 44(8) 2_757 . . 2_757 ? C1T C6T C7T C4T 48(9) 2_757 . . 2_757 ? C3T C6T C7T C2T -52(6) 2_757 . . . ? C5T C6T C7T C2T 0.0 . . . . ? C2T C6T C7T C2T -8.7(13) 2_757 . . . ? C1T C6T C7T C2T -4.5(18) 2_757 . . . ? C3T C6T C7T C2T -44(5) 2_757 . . 2_757 ? C5T C6T C7T C2T 8.7(13) . . . 2_757 ? C1T C6T C7T C2T 4(2) 2_757 . . 2_757 ? C4T C2T C7T C3T 128(7) 2_757 . . 2_757 ? C5T C2T C7T C3T 128(8) 2_757 . . 2_757 ? C3T C2T C7T C3T -40(5) . . . 2_757 ? C1T C2T C7T C3T 135(6) . . . 2_757 ? C6T C2T C7T C3T 0(8) 2_757 . . 2_757 ? C2T C2T C7T C3T -32(4) 2_757 . . 2_757 ? C7T C2T C7T C3T -32(5) 2_757 . . 2_757 ? C5T C2T C7T C4T 0.0(14) 2_757 . . 2_757 ? C3T C2T C7T C4T -128(7) 2_757 . . 2_757 ? C3T C2T C7T C4T -168(3) . . . 2_757 ? C1T C2T C7T C4T 8(2) . . . 2_757 ? C6T C2T C7T C4T -128(11) 2_757 . . 2_757 ? C2T C2T C7T C4T -159(4) 2_757 . . 2_757 ? C7T C2T C7T C4T -159(4) 2_757 . . 2_757 ? C4T C2T C7T C6T 168(3) 2_757 . . . ? C5T C2T C7T C6T 168(4) 2_757 . . . ? C3T C2T C7T C6T 40(5) 2_757 . . . ? C3T C2T C7T C6T 0.0 . . . . ? C1T C2T C7T C6T 175(2) . . . . ? C6T C2T C7T C6T 40(8) 2_757 . . . ? C2T C2T C7T C6T 8.2(12) 2_757 . . . ? C7T C2T C7T C6T 8.2(15) 2_757 . . . ? C4T C2T C7T C2T 159(4) 2_757 . . 2_757 ? C5T C2T C7T C2T 159(5) 2_757 . . 2_757 ? C3T C2T C7T C2T 32(4) 2_757 . . 2_757 ? C3T C2T C7T C2T -8.2(12) . . . 2_757 ? C1T C2T C7T C2T 167(3) . . . 2_757 ? C6T C2T C7T C2T 32(7) 2_757 . . 2_757 ? C7T C2T C7T C2T 0.0(7) 2_757 . . 2_757 ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 30.33 _diffrn_measured_fraction_theta_full 0.901 _refine_diff_density_max 1.390 _refine_diff_density_min -1.564 _refine_diff_density_rms 0.199 #===END