# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email hkawa@chem.titech.ac.jp _publ_contact_author_name 'Kawaguchi, Hiroyuki' loop_ _publ_author_name H.Kawaguchi T.Watanabe T.Kurogi Y.Ishida data_2-Na_iminoformyl _database_code_depnum_ccdc_archive 'CCDC 808203' #TrackingRef '- TaHtBuNC.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C81 H116 N Na O10 Ta2' _chemical_formula_sum 'C81 H116 N Na O10 Ta2' _chemical_formula_weight 1648.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, -y, z' _cell_length_a 22.166(3) _cell_length_b 13.5778(11) _cell_length_c 29.333(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.516(6) _cell_angle_gamma 90.00 _cell_volume 8583.7(18) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 25409 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3384 _exptl_absorpt_coefficient_mu 2.603 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.4627 _exptl_absorpt_correction_T_max 0.6961 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device_type 'Mercury375R CCD (2x2 bin mode)' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 13.6612 _diffrn_reflns_number 86847 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.5 _reflns_number_total 19555 _reflns_number_gt 17934 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2009)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2009)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0530P)^2^+28.9106P] 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 19555 _refine_ls_number_parameters 891 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.1077 _refine_ls_wR_factor_gt 0.1037 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.026 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group H1 H 0.942(2) 0.155(4) 0.2626(19) 0.034(14) Uiso 1 1 d . . . C1 C 0.84426(17) 0.1703(3) 0.27940(13) 0.0177(7) Uani 1 1 d . . . H2 H 0.8086 0.1517 0.2932 0.021 Uiso 1 1 calc R . . C2 C 0.81180(17) 0.3443(3) 0.24189(13) 0.0203(7) Uani 1 1 d . . . C3 C 0.8431(2) 0.4165(3) 0.21378(15) 0.0326(10) Uani 1 1 d . . . H3 H 0.8850 0.4321 0.2320 0.049 Uiso 1 1 calc R . . H4 H 0.8186 0.4771 0.2075 0.049 Uiso 1 1 calc R . . H5 H 0.8456 0.3859 0.1840 0.049 Uiso 1 1 calc R . . C4 C 0.8045(2) 0.3919(3) 0.28745(14) 0.0248(8) Uani 1 1 d . . . H6 H 0.7881 0.3434 0.3061 0.037 Uiso 1 1 calc R . . H7 H 0.7757 0.4476 0.2802 0.037 Uiso 1 1 calc R . . H8 H 0.8449 0.4155 0.3053 0.037 Uiso 1 1 calc R . . C5 C 0.7476(2) 0.3172(3) 0.21304(18) 0.0338(10) Uani 1 1 d . . . H9 H 0.7512 0.2877 0.1833 0.051 Uiso 1 1 calc R . . H10 H 0.7219 0.3766 0.2067 0.051 Uiso 1 1 calc R . . H11 H 0.7283 0.2699 0.2305 0.051 Uiso 1 1 calc R . . C6 C 0.74250(18) 0.1479(3) 0.12878(13) 0.0206(7) Uani 1 1 d . . . C7 C 0.68182(19) 0.1096(3) 0.12538(14) 0.0252(8) Uani 1 1 d . . . C8 C 0.6347(2) 0.1407(4) 0.08738(15) 0.0291(9) Uani 1 1 d . . . H12 H 0.5939 0.1168 0.0854 0.035 Uiso 1 1 calc R . . C9 C 0.6439(2) 0.2038(4) 0.05271(15) 0.0318(10) Uani 1 1 d . . . C10 C 0.7044(2) 0.2346(3) 0.05516(15) 0.0275(9) Uani 1 1 d . . . H13 H 0.7125 0.2756 0.0310 0.033 Uiso 1 1 calc R . . C11 C 0.75398(19) 0.2069(3) 0.09222(14) 0.0230(8) Uani 1 1 d . . . C12 C 0.81854(19) 0.2392(3) 0.08926(14) 0.0220(8) Uani 1 1 d . . . H14 H 0.8167 0.2699 0.0583 0.026 Uiso 1 1 calc R . . H15 H 0.8345 0.2889 0.1138 0.026 Uiso 1 1 calc R . . C13 C 0.90246(17) 0.1396(3) 0.13953(13) 0.0192(7) Uani 1 1 d . . . C14 C 0.86185(18) 0.1517(3) 0.09573(13) 0.0203(7) Uani 1 1 d . . . C15 C 0.85524(19) 0.0747(3) 0.06343(14) 0.0232(8) Uani 1 1 d . . . H16 H 0.8301 0.0839 0.0327 0.028 Uiso 1 1 calc R . . C16 C 0.88494(19) -0.0161(3) 0.07540(14) 0.0242(8) Uani 1 1 d . . . C17 C 0.91929(18) -0.0292(3) 0.12160(13) 0.0217(7) Uani 1 1 d . . . H17 H 0.9369 -0.0919 0.1309 0.026 Uiso 1 1 calc R . . C18 C 0.92850(17) 0.0470(3) 0.15436(13) 0.0195(7) Uani 1 1 d . . . C19 C 0.95553(16) 0.0410(3) 0.20636(13) 0.0181(7) Uani 1 1 d . . . H18 H 0.9948 0.0792 0.2172 0.022 Uiso 1 1 calc R . . C20 C 0.90031(18) -0.0889(3) 0.23627(13) 0.0202(7) Uani 1 1 d . . . C21 C 0.95715(17) -0.0583(3) 0.22776(13) 0.0188(7) Uani 1 1 d . . . C22 C 1.00983(19) -0.1178(3) 0.24090(14) 0.0220(8) Uani 1 1 d . . . H19 H 1.0485 -0.0952 0.2363 0.026 Uiso 1 1 calc R . . C23 C 1.0058(2) -0.2103(3) 0.26069(15) 0.0263(8) Uani 1 1 d . . . C24 C 0.9479(2) -0.2413(3) 0.26613(16) 0.0277(9) Uani 1 1 d . . . H20 H 0.9448 -0.3053 0.2785 0.033 Uiso 1 1 calc R . . C25 C 0.89397(19) -0.1836(3) 0.25449(15) 0.0256(8) Uani 1 1 d . . . C26 C 0.66776(19) 0.0332(3) 0.15978(15) 0.0282(9) Uani 1 1 d . . . C27 C 0.7066(2) -0.0584(4) 0.15680(18) 0.0362(10) Uani 1 1 d . . . H21 H 0.6964 -0.0837 0.1246 0.054 Uiso 1 1 calc R . . H22 H 0.6977 -0.1090 0.1781 0.054 Uiso 1 1 calc R . . H23 H 0.7508 -0.0413 0.1657 0.054 Uiso 1 1 calc R . . C28 C 0.6822(2) 0.0711(4) 0.21057(15) 0.0320(10) Uani 1 1 d . . . H24 H 0.7267 0.0845 0.2211 0.048 Uiso 1 1 calc R . . H25 H 0.6702 0.0212 0.2309 0.048 Uiso 1 1 calc R . . H26 H 0.6589 0.1319 0.2121 0.048 Uiso 1 1 calc R . . C29 C 0.5990(2) 0.0021(4) 0.14722(19) 0.0406(11) Uani 1 1 d . . . H27 H 0.5728 0.0595 0.1488 0.061 Uiso 1 1 calc R . . H28 H 0.5920 -0.0481 0.1695 0.061 Uiso 1 1 calc R . . H29 H 0.5885 -0.0251 0.1154 0.061 Uiso 1 1 calc R . . C30 C 0.5900(2) 0.2357(5) 0.01262(18) 0.0442(13) Uani 1 1 d . . . H30 H 0.6056 0.2793 -0.0087 0.066 Uiso 1 1 calc R . . H31 H 0.5591 0.2709 0.0254 0.066 Uiso 1 1 calc R . . H32 H 0.5709 0.1774 -0.0046 0.066 Uiso 1 1 calc R . . C31 C 0.8781(2) -0.1020(3) 0.04034(16) 0.0321(10) Uani 1 1 d . . . C32 C 0.9416(3) -0.1401(5) 0.0387(2) 0.0495(14) Uani 1 1 d . . . H33 H 0.9371 -0.1960 0.0171 0.074 Uiso 1 1 calc R . . H34 H 0.9635 -0.1614 0.0701 0.074 Uiso 1 1 calc R . . H35 H 0.9652 -0.0877 0.0279 0.074 Uiso 1 1 calc R . . C33 C 0.8418(3) -0.1856(4) 0.0571(2) 0.0468(13) Uani 1 1 d . . . H36 H 0.8380 -0.2412 0.0353 0.070 Uiso 1 1 calc R . . H37 H 0.8004 -0.1620 0.0582 0.070 Uiso 1 1 calc R . . H38 H 0.8640 -0.2068 0.0885 0.070 Uiso 1 1 calc R . . C34 C 0.8427(3) -0.0738(4) -0.00896(17) 0.0427(12) Uani 1 1 d . . . H39 H 0.8652 -0.0214 -0.0210 0.064 Uiso 1 1 calc R . . H40 H 0.8012 -0.0504 -0.0080 0.064 Uiso 1 1 calc R . . H41 H 0.8391 -0.1314 -0.0295 0.064 Uiso 1 1 calc R . . C35 C 0.8315(2) -0.2269(3) 0.25890(19) 0.0322(10) Uani 1 1 d . . . C36 C 0.7964(3) -0.2576(5) 0.2087(3) 0.0568(17) Uani 1 1 d . . . H42 H 0.7551 -0.2820 0.2094 0.085 Uiso 1 1 calc R . . H43 H 0.8197 -0.3097 0.1972 0.085 Uiso 1 1 calc R . . H44 H 0.7924 -0.2005 0.1878 0.085 Uiso 1 1 calc R . . C37 C 0.8399(3) -0.3200(5) 0.2889(3) 0.071(2) Uani 1 1 d . . . H45 H 0.8613 -0.3034 0.3212 0.106 Uiso 1 1 calc R . . H46 H 0.8647 -0.3679 0.2762 0.106 Uiso 1 1 calc R . . H47 H 0.7992 -0.3484 0.2887 0.106 Uiso 1 1 calc R . . C38 C 0.7921(2) -0.1536(4) 0.2793(2) 0.0406(12) Uani 1 1 d . . . H48 H 0.7532 -0.1853 0.2817 0.061 Uiso 1 1 calc R . . H49 H 0.7828 -0.0960 0.2587 0.061 Uiso 1 1 calc R . . H50 H 0.8150 -0.1327 0.3105 0.061 Uiso 1 1 calc R . . C39 C 1.0623(2) -0.2750(3) 0.27667(18) 0.0348(10) Uani 1 1 d . . . H51 H 1.0889 -0.2697 0.2543 0.052 Uiso 1 1 calc R . . H52 H 1.0492 -0.3436 0.2783 0.052 Uiso 1 1 calc R . . H53 H 1.0855 -0.2537 0.3078 0.052 Uiso 1 1 calc R . . C40 C 0.92308(17) 0.3849(3) 0.39411(13) 0.0169(7) Uani 1 1 d . . . C41 C 0.90104(17) 0.3695(3) 0.43529(13) 0.0181(7) Uani 1 1 d . . . C42 C 0.90480(17) 0.4494(3) 0.46573(13) 0.0209(7) Uani 1 1 d . . . H54 H 0.8906 0.4407 0.4936 0.025 Uiso 1 1 calc R . . C43 C 0.92823(17) 0.5411(3) 0.45753(14) 0.0214(8) Uani 1 1 d . . . C44 C 0.94974(17) 0.5529(3) 0.41731(14) 0.0209(7) Uani 1 1 d . . . H55 H 0.9662 0.6148 0.4112 0.025 Uiso 1 1 calc R . . C45 C 0.94787(16) 0.4761(3) 0.38540(13) 0.0181(7) Uani 1 1 d . . . C46 C 0.97353(18) 0.4938(3) 0.34223(13) 0.0203(7) Uani 1 1 d . . . H56 H 0.9414 0.4763 0.3139 0.024 Uiso 1 1 calc R . . H57 H 0.9829 0.5648 0.3403 0.024 Uiso 1 1 calc R . . C47 C 1.02999(17) 0.3534(3) 0.31322(13) 0.0192(7) Uani 1 1 d . . . C48 C 1.03191(17) 0.4347(3) 0.34272(13) 0.0197(7) Uani 1 1 d . . . C49 C 1.08870(18) 0.4604(3) 0.37300(14) 0.0211(7) Uani 1 1 d . . . H58 H 1.0901 0.5159 0.3929 0.025 Uiso 1 1 calc R . . C50 C 1.14310(18) 0.4071(3) 0.37488(13) 0.0212(7) Uani 1 1 d . . . C51 C 1.13789(18) 0.3226(3) 0.34688(14) 0.0226(8) Uani 1 1 d . . . H59 H 1.1737 0.2830 0.3486 0.027 Uiso 1 1 calc R . . C52 C 1.08248(17) 0.2940(3) 0.31664(13) 0.0207(7) Uani 1 1 d . . . C53 C 1.07957(18) 0.2011(3) 0.28730(14) 0.0231(8) Uani 1 1 d . . . H60 H 1.0398 0.2006 0.2634 0.028 Uiso 1 1 calc R . . H61 H 1.1134 0.2034 0.2705 0.028 Uiso 1 1 calc R . . C54 C 1.04000(18) 0.0762(3) 0.33855(13) 0.0223(8) Uani 1 1 d . . . C55 C 1.08494(19) 0.1062(3) 0.31465(14) 0.0244(8) Uani 1 1 d . . . C56 C 1.1361(2) 0.0460(3) 0.31546(16) 0.0313(9) Uani 1 1 d . . . H62 H 1.1668 0.0670 0.2998 0.038 Uiso 1 1 calc R . . C57 C 1.1433(2) -0.0431(4) 0.33841(17) 0.0365(11) Uani 1 1 d . . . C58 C 1.0976(2) -0.0725(3) 0.36061(16) 0.0359(11) Uani 1 1 d . . . H63 H 1.1022 -0.1344 0.3761 0.043 Uiso 1 1 calc R . . C59 C 1.0450(2) -0.0163(3) 0.36157(14) 0.0284(9) Uani 1 1 d . . . C60 C 0.87594(18) 0.2698(3) 0.44715(13) 0.0199(7) Uani 1 1 d . . . C61 C 0.8190(2) 0.2392(3) 0.40853(16) 0.0269(9) Uani 1 1 d . . . H64 H 0.8317 0.2278 0.3792 0.040 Uiso 1 1 calc R . . H65 H 0.7879 0.2919 0.4039 0.040 Uiso 1 1 calc R . . H66 H 0.8011 0.1787 0.4180 0.040 Uiso 1 1 calc R . . C62 C 0.9270(2) 0.1920(3) 0.45236(15) 0.0271(8) Uani 1 1 d . . . H67 H 0.9430 0.1908 0.4239 0.041 Uiso 1 1 calc R . . H68 H 0.9099 0.1272 0.4571 0.041 Uiso 1 1 calc R . . H69 H 0.9607 0.2081 0.4794 0.041 Uiso 1 1 calc R . . C63 C 0.8548(2) 0.2730(3) 0.49348(15) 0.0274(9) Uani 1 1 d . . . H70 H 0.8387 0.2083 0.4995 0.041 Uiso 1 1 calc R . . H71 H 0.8222 0.3227 0.4913 0.041 Uiso 1 1 calc R . . H72 H 0.8902 0.2900 0.5192 0.041 Uiso 1 1 calc R . . C64 C 0.9309(2) 0.6239(3) 0.49253(16) 0.0291(9) Uani 1 1 d . . . H73 H 0.8895 0.6349 0.4980 0.044 Uiso 1 1 calc R . . H74 H 0.9454 0.6842 0.4801 0.044 Uiso 1 1 calc R . . H75 H 0.9597 0.6062 0.5222 0.044 Uiso 1 1 calc R . . C65 C 1.20675(18) 0.4401(3) 0.40374(15) 0.0260(8) Uani 1 1 d . . . C66 C 1.2452(2) 0.4753(5) 0.36959(19) 0.0530(17) Uani 1 1 d . . . H76 H 1.2497 0.4213 0.3485 0.080 Uiso 1 1 calc R . . H77 H 1.2864 0.4961 0.3873 0.080 Uiso 1 1 calc R . . H78 H 1.2242 0.5309 0.3512 0.080 Uiso 1 1 calc R . . C67 C 1.2026(2) 0.5252(4) 0.43672(18) 0.0409(12) Uani 1 1 d . . . H79 H 1.1843 0.5826 0.4184 0.061 Uiso 1 1 calc R . . H80 H 1.2442 0.5418 0.4550 0.061 Uiso 1 1 calc R . . H81 H 1.1765 0.5058 0.4580 0.061 Uiso 1 1 calc R . . C68 C 1.2396(3) 0.3547(5) 0.4337(2) 0.0598(18) Uani 1 1 d . . . H82 H 1.2127 0.3286 0.4530 0.090 Uiso 1 1 calc R . . H83 H 1.2785 0.3782 0.4540 0.090 Uiso 1 1 calc R . . H84 H 1.2486 0.3025 0.4131 0.090 Uiso 1 1 calc R . . C69 C 0.9987(3) -0.0532(3) 0.38949(15) 0.0343(10) Uani 1 1 d . . . C70 C 0.9307(2) -0.0276(3) 0.36634(17) 0.0358(10) Uani 1 1 d . . . H85 H 0.9231 0.0420 0.3719 0.054 Uiso 1 1 calc R . . H86 H 0.9030 -0.0687 0.3799 0.054 Uiso 1 1 calc R . . H87 H 0.9228 -0.0398 0.3325 0.054 Uiso 1 1 calc R . . C71 C 1.0018(3) -0.1670(4) 0.3952(2) 0.0554(17) Uani 1 1 d . . . H88 H 0.9966 -0.1978 0.3643 0.083 Uiso 1 1 calc R . . H89 H 0.9687 -0.1893 0.4097 0.083 Uiso 1 1 calc R . . H90 H 1.0422 -0.1857 0.4150 0.083 Uiso 1 1 calc R . . C72 C 1.0174(3) -0.0070(5) 0.43888(17) 0.0489(14) Uani 1 1 d . . . H91 H 1.0582 -0.0321 0.4552 0.073 Uiso 1 1 calc R . . H92 H 0.9866 -0.0245 0.4567 0.073 Uiso 1 1 calc R . . H93 H 1.0193 0.0648 0.4361 0.073 Uiso 1 1 calc R . . C73 C 1.1987(3) -0.1086(5) 0.3377(2) 0.0529(15) Uani 1 1 d . . . H94 H 1.1943 -0.1364 0.3063 0.079 Uiso 1 1 calc R . . H95 H 1.2008 -0.1621 0.3605 0.079 Uiso 1 1 calc R . . H96 H 1.2369 -0.0694 0.3460 0.079 Uiso 1 1 calc R . . C74 C 1.0191(3) 0.2326(4) 0.09780(19) 0.0442(12) Uani 1 1 d . . . H97 H 1.0428 0.2495 0.0746 0.066 Uiso 1 1 calc R . . H98 H 0.9749 0.2449 0.0845 0.066 Uiso 1 1 calc R . . H99 H 1.0253 0.1628 0.1062 0.066 Uiso 1 1 calc R . . C75 C 1.1018(3) 0.3040(6) 0.1530(3) 0.065(2) Uani 1 1 d . . . H100 H 1.1203 0.3072 0.1254 0.078 Uiso 1 1 calc R . . H101 H 1.1198 0.2461 0.1718 0.078 Uiso 1 1 calc R . . C76 C 1.1196(3) 0.3913(5) 0.1808(2) 0.0480(14) Uani 1 1 d . . . H102 H 1.1651 0.3915 0.1930 0.058 Uiso 1 1 calc R . . H103 H 1.1084 0.4501 0.1606 0.058 Uiso 1 1 calc R . . C77 C 1.1158(2) 0.4782(3) 0.24883(17) 0.0349(10) Uani 1 1 d . . . H104 H 1.1599 0.4663 0.2626 0.052 Uiso 1 1 calc R . . H105 H 1.0934 0.4837 0.2739 0.052 Uiso 1 1 calc R . . H106 H 1.1111 0.5395 0.2307 0.052 Uiso 1 1 calc R . . C78 C 0.9180(4) 0.4668(5) 0.1066(2) 0.069(2) Uani 1 1 d . . . H107 H 0.8763 0.4948 0.1018 0.103 Uiso 1 1 calc R . . H108 H 0.9151 0.3976 0.0969 0.103 Uiso 1 1 calc R . . H109 H 0.9417 0.5035 0.0879 0.103 Uiso 1 1 calc R . . C79 C 0.9453(3) 0.5683(4) 0.1738(2) 0.0496(14) Uani 1 1 d . . . H110 H 0.9642 0.5650 0.2078 0.060 Uiso 1 1 calc R . . H111 H 0.9012 0.5872 0.1698 0.060 Uiso 1 1 calc R . . C80 C 0.9776(3) 0.6466(4) 0.1523(2) 0.0449(12) Uani 1 1 d . . . H112 H 0.9578 0.6534 0.1186 0.054 Uiso 1 1 calc R . . H113 H 0.9747 0.7106 0.1678 0.054 Uiso 1 1 calc R . . C81 C 1.0738(3) 0.6923(6) 0.1409(2) 0.065(2) Uani 1 1 d . . . H114 H 1.0550 0.7040 0.1077 0.098 Uiso 1 1 calc R . . H115 H 1.1167 0.6701 0.1445 0.098 Uiso 1 1 calc R . . H116 H 1.0734 0.7535 0.1586 0.098 Uiso 1 1 calc R . . Ta1 Ta 0.869022(6) 0.122585(10) 0.215481(5) 0.01515(5) Uani 1 1 d . . . Ta2 Ta 0.930158(6) 0.231001(10) 0.310025(5) 0.01523(5) Uani 1 1 d . . . O1 O 0.78911(13) 0.12749(19) 0.16696(9) 0.0200(5) Uani 1 1 d . . . O2 O 0.90877(12) 0.2116(2) 0.17361(9) 0.0194(5) Uani 1 1 d . . . O3 O 0.85404(12) -0.0207(2) 0.22729(10) 0.0216(5) Uani 1 1 d . . . O4 O 0.92139(12) 0.31067(19) 0.36190(9) 0.0188(5) Uani 1 1 d . . . O5 O 0.97538(12) 0.3310(2) 0.28014(9) 0.0189(5) Uani 1 1 d . . . O6 O 0.99263(13) 0.1394(2) 0.34020(9) 0.0211(5) Uani 1 1 d . . . O7 O 1.03913(18) 0.2898(4) 0.13752(16) 0.0620(13) Uani 1 1 d . . . O8 O 1.09088(15) 0.3978(2) 0.21856(11) 0.0322(7) Uani 1 1 d . . . O9 O 0.94800(17) 0.4732(3) 0.15402(13) 0.0384(8) Uani 1 1 d . . . O10 O 1.03982(19) 0.6196(3) 0.15818(15) 0.0529(11) Uani 1 1 d . . . Na1 Na 0.98363(8) 0.33226(13) 0.19854(6) 0.0266(3) Uani 1 1 d . . . N1 N 0.85398(14) 0.2569(2) 0.25153(11) 0.0161(6) 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 C1 0.0178(16) 0.0183(17) 0.0179(17) 0.0016(13) 0.0059(13) -0.0012(13) C2 0.0195(17) 0.0215(18) 0.0189(18) 0.0003(14) 0.0030(14) 0.0034(14) C3 0.059(3) 0.0152(18) 0.024(2) 0.0089(15) 0.011(2) 0.0117(19) C4 0.029(2) 0.0238(19) 0.022(2) -0.0003(15) 0.0079(16) 0.0068(16) C5 0.021(2) 0.030(2) 0.043(3) -0.0089(19) -0.0061(18) 0.0102(17) C6 0.0206(18) 0.0228(18) 0.0168(17) -0.0026(14) 0.0013(14) 0.0024(15) C7 0.0226(19) 0.032(2) 0.0206(19) -0.0045(16) 0.0040(15) 0.0024(16) C8 0.0201(19) 0.043(2) 0.023(2) -0.0052(18) 0.0027(16) 0.0049(18) C9 0.025(2) 0.048(3) 0.020(2) -0.0016(18) 0.0017(16) 0.0132(19) C10 0.024(2) 0.040(2) 0.0178(19) 0.0030(16) 0.0049(16) 0.0099(17) C11 0.0250(19) 0.0256(19) 0.0185(18) 0.0009(15) 0.0052(15) 0.0070(16) C12 0.0246(19) 0.0250(19) 0.0162(18) 0.0024(14) 0.0048(15) 0.0029(15) C13 0.0187(17) 0.0210(18) 0.0187(18) -0.0008(14) 0.0058(14) -0.0017(14) C14 0.0208(17) 0.0229(18) 0.0187(18) 0.0012(14) 0.0076(14) 0.0022(15) C15 0.0251(19) 0.028(2) 0.0162(17) 0.0002(15) 0.0033(14) 0.0021(16) C16 0.0266(19) 0.026(2) 0.0200(19) -0.0044(15) 0.0061(15) -0.0008(16) C17 0.0221(18) 0.0229(19) 0.0201(18) -0.0020(15) 0.0048(14) 0.0018(15) C18 0.0176(16) 0.0209(18) 0.0201(18) 0.0006(14) 0.0043(14) 0.0005(14) C19 0.0152(16) 0.0192(17) 0.0194(17) -0.0012(14) 0.0034(13) -0.0005(13) C20 0.0218(18) 0.0180(17) 0.0195(18) 0.0003(14) 0.0022(14) 0.0019(14) C21 0.0218(17) 0.0174(17) 0.0160(17) -0.0013(13) 0.0018(14) 0.0022(14) C22 0.0209(18) 0.0239(19) 0.0215(19) -0.0005(14) 0.0055(15) 0.0046(14) C23 0.030(2) 0.0221(19) 0.026(2) -0.0010(16) 0.0043(16) 0.0075(16) C24 0.035(2) 0.0183(18) 0.030(2) 0.0048(16) 0.0076(18) 0.0036(16) C25 0.027(2) 0.0194(19) 0.032(2) 0.0023(16) 0.0081(16) 0.0020(15) C26 0.0209(19) 0.033(2) 0.028(2) 0.0000(17) 0.0016(16) -0.0055(16) C27 0.032(2) 0.030(2) 0.043(3) 0.001(2) 0.001(2) -0.0057(19) C28 0.027(2) 0.043(3) 0.027(2) 0.0030(19) 0.0072(17) -0.0089(19) C29 0.025(2) 0.050(3) 0.044(3) 0.001(2) 0.003(2) -0.011(2) C30 0.029(2) 0.073(4) 0.029(3) 0.009(2) 0.003(2) 0.020(2) C31 0.039(2) 0.031(2) 0.023(2) -0.0075(17) -0.0003(18) 0.0053(19) C32 0.053(3) 0.055(3) 0.038(3) -0.019(2) 0.005(2) 0.012(3) C33 0.058(3) 0.034(3) 0.043(3) -0.007(2) 0.002(3) -0.006(2) C34 0.057(3) 0.039(3) 0.027(2) -0.010(2) -0.001(2) 0.002(2) C35 0.024(2) 0.027(2) 0.047(3) 0.0106(19) 0.0119(19) 0.0029(17) C36 0.033(3) 0.043(3) 0.094(5) -0.024(3) 0.014(3) -0.009(2) C37 0.053(4) 0.043(3) 0.128(7) 0.041(4) 0.045(4) 0.007(3) C38 0.036(2) 0.038(3) 0.054(3) 0.014(2) 0.023(2) 0.002(2) C39 0.035(2) 0.027(2) 0.041(3) 0.0039(18) 0.006(2) 0.0112(18) C40 0.0154(16) 0.0164(17) 0.0182(17) -0.0015(13) 0.0023(13) 0.0024(13) C41 0.0148(16) 0.0196(17) 0.0179(17) -0.0002(13) 0.0001(13) 0.0032(13) C42 0.0187(17) 0.0243(19) 0.0200(18) -0.0021(15) 0.0049(14) 0.0020(14) C43 0.0168(17) 0.0216(18) 0.0246(19) -0.0065(15) 0.0025(14) 0.0012(14) C44 0.0195(17) 0.0157(17) 0.028(2) -0.0025(14) 0.0061(15) -0.0023(14) C45 0.0152(16) 0.0178(17) 0.0211(18) 0.0001(14) 0.0036(13) 0.0012(13) C46 0.0212(18) 0.0183(17) 0.0214(18) 0.0000(14) 0.0050(14) -0.0024(14) C47 0.0186(17) 0.0221(18) 0.0168(17) 0.0019(14) 0.0039(14) -0.0046(14) C48 0.0199(17) 0.0202(18) 0.0196(18) 0.0009(14) 0.0059(14) -0.0024(14) C49 0.0217(18) 0.0213(18) 0.0210(18) -0.0031(14) 0.0066(15) -0.0043(14) C50 0.0190(17) 0.0270(19) 0.0178(18) -0.0005(15) 0.0045(14) -0.0044(15) C51 0.0178(17) 0.028(2) 0.0216(19) -0.0029(15) 0.0046(14) -0.0006(15) C52 0.0187(17) 0.0236(18) 0.0197(18) -0.0036(15) 0.0044(14) -0.0010(15) C53 0.0192(17) 0.028(2) 0.0220(19) -0.0060(16) 0.0042(14) 0.0013(15) C54 0.0228(18) 0.0235(19) 0.0172(17) -0.0044(14) -0.0022(14) 0.0086(15) C55 0.0223(19) 0.0240(19) 0.0228(19) -0.0074(15) -0.0029(15) 0.0044(15) C56 0.0227(19) 0.035(2) 0.033(2) -0.0111(18) 0.0000(17) 0.0083(17) C57 0.031(2) 0.040(3) 0.033(2) -0.008(2) -0.0039(19) 0.017(2) C58 0.048(3) 0.029(2) 0.025(2) 0.0008(17) -0.0040(19) 0.018(2) C59 0.036(2) 0.028(2) 0.0182(18) -0.0008(16) -0.0001(16) 0.0125(18) C60 0.0238(18) 0.0182(18) 0.0177(18) 0.0000(13) 0.0047(14) -0.0004(14) C61 0.026(2) 0.027(2) 0.028(2) -0.0025(16) 0.0069(17) -0.0084(16) C62 0.035(2) 0.0210(19) 0.026(2) 0.0031(16) 0.0090(17) 0.0045(17) C63 0.035(2) 0.027(2) 0.023(2) 0.0007(15) 0.0136(17) -0.0018(17) C64 0.029(2) 0.027(2) 0.032(2) -0.0123(17) 0.0078(18) -0.0034(16) C65 0.0184(18) 0.035(2) 0.0237(19) -0.0044(17) 0.0027(15) -0.0049(16) C66 0.036(3) 0.094(5) 0.035(3) -0.025(3) 0.018(2) -0.035(3) C67 0.030(2) 0.057(3) 0.035(3) -0.022(2) 0.0058(19) -0.013(2) C68 0.050(3) 0.048(3) 0.061(4) -0.005(3) -0.030(3) 0.000(3) C69 0.057(3) 0.025(2) 0.022(2) 0.0058(16) 0.012(2) 0.016(2) C70 0.051(3) 0.028(2) 0.030(2) 0.0069(18) 0.013(2) -0.001(2) C71 0.096(5) 0.031(3) 0.052(3) 0.019(2) 0.045(3) 0.022(3) C72 0.065(4) 0.058(3) 0.023(2) 0.001(2) 0.008(2) 0.030(3) C73 0.042(3) 0.056(4) 0.055(4) 0.000(3) 0.000(3) 0.028(3) C74 0.042(3) 0.056(3) 0.036(3) -0.006(2) 0.011(2) -0.006(2) C75 0.037(3) 0.093(5) 0.069(4) -0.041(4) 0.022(3) -0.014(3) C76 0.032(3) 0.063(4) 0.055(3) -0.021(3) 0.021(2) -0.010(2) C77 0.045(3) 0.029(2) 0.031(2) -0.0028(18) 0.009(2) -0.009(2) C78 0.089(5) 0.056(4) 0.051(4) 0.010(3) -0.003(4) -0.016(4) C79 0.065(4) 0.036(3) 0.054(3) 0.004(2) 0.027(3) -0.007(3) C80 0.056(3) 0.033(3) 0.047(3) 0.005(2) 0.015(3) -0.007(2) C81 0.053(4) 0.076(5) 0.060(4) 0.026(3) -0.001(3) -0.025(3) Ta1 0.01542(8) 0.01463(8) 0.01506(8) -0.00027(5) 0.00288(6) 0.00061(5) Ta2 0.01651(8) 0.01464(8) 0.01399(8) 0.00015(5) 0.00243(6) 0.00153(5) O1 0.0199(13) 0.0219(14) 0.0175(13) 0.0009(10) 0.0028(10) 0.0004(10) O2 0.0231(13) 0.0186(12) 0.0172(13) -0.0007(10) 0.0064(10) -0.0013(10) O3 0.0197(13) 0.0173(13) 0.0274(14) 0.0009(11) 0.0048(11) 0.0015(10) O4 0.0206(12) 0.0170(12) 0.0182(13) -0.0008(10) 0.0034(10) -0.0006(10) O5 0.0159(12) 0.0224(13) 0.0169(12) -0.0001(10) 0.0005(10) -0.0026(10) O6 0.0256(14) 0.0205(13) 0.0163(13) 0.0002(10) 0.0028(11) 0.0054(11) O7 0.035(2) 0.100(4) 0.056(3) -0.045(3) 0.0209(19) -0.023(2) O8 0.0356(17) 0.0327(16) 0.0289(16) -0.0039(13) 0.0092(13) -0.0085(14) O9 0.0419(19) 0.0323(17) 0.0425(19) 0.0071(15) 0.0128(15) -0.0043(15) O10 0.046(2) 0.054(2) 0.054(2) 0.0235(19) 0.0001(19) -0.0123(18) Na1 0.0259(8) 0.0303(9) 0.0236(8) -0.0016(7) 0.0061(6) -0.0049(7) N1 0.0175(14) 0.0160(14) 0.0157(14) -0.0005(11) 0.0058(12) 0.0021(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 C1 N1 1.477(5) . ? C1 Ta2 2.077(4) . ? C1 Ta1 2.172(4) . ? C1 H2 1.0000 . ? C2 N1 1.496(5) . ? C2 C5 1.522(5) . ? C2 C4 1.527(5) . ? C2 C3 1.546(6) . ? C3 H3 0.9800 . ? C3 H4 0.9800 . ? C3 H5 0.9800 . ? C4 H6 0.9800 . ? C4 H7 0.9800 . ? C4 H8 0.9800 . ? C5 H9 0.9800 . ? C5 H10 0.9800 . ? C5 H11 0.9800 . ? C6 O1 1.363(5) . ? C6 C11 1.408(6) . ? C6 C7 1.424(6) . ? C7 C8 1.402(6) . ? C7 C26 1.529(6) . ? C8 C9 1.381(7) . ? C8 H12 0.9500 . ? C9 C10 1.391(6) . ? C9 C30 1.529(6) . ? C10 C11 1.404(6) . ? C10 H13 0.9500 . ? C11 C12 1.519(6) . ? C12 C14 1.511(5) . ? C12 H14 0.9900 . ? C12 H15 0.9900 . ? C13 O2 1.382(5) . ? C13 C14 1.395(5) . ? C13 C18 1.409(5) . ? C13 Ta1 2.517(4) . ? C14 C15 1.396(5) . ? C15 C16 1.403(6) . ? C15 H16 0.9500 . ? C16 C17 1.402(5) . ? C16 C31 1.539(6) . ? C17 C18 1.394(5) . ? C17 H17 0.9500 . ? C18 C19 1.505(5) . ? C18 Ta1 2.666(4) . ? C19 C21 1.485(5) . ? C19 Ta1 2.284(4) . ? C19 H18 1.0000 . ? C20 O3 1.361(5) . ? C20 C21 1.403(5) . ? C20 C25 1.412(5) . ? C21 C22 1.398(5) . ? C22 C23 1.395(6) . ? C22 H19 0.9500 . ? C23 C24 1.394(6) . ? C23 C39 1.512(6) . ? C24 C25 1.404(6) . ? C24 H20 0.9500 . ? C25 C35 1.538(6) . ? C26 C27 1.527(7) . ? C26 C28 1.538(6) . ? C26 C29 1.541(6) . ? C27 H21 0.9800 . ? C27 H22 0.9800 . ? C27 H23 0.9800 . ? C28 H24 0.9800 . ? C28 H25 0.9800 . ? C28 H26 0.9800 . ? C29 H27 0.9800 . ? C29 H28 0.9800 . ? C29 H29 0.9800 . ? C30 H30 0.9800 . ? C30 H31 0.9800 . ? C30 H32 0.9800 . ? C31 C32 1.510(7) . ? C31 C34 1.524(7) . ? C31 C33 1.536(7) . ? C32 H33 0.9800 . ? C32 H34 0.9800 . ? C32 H35 0.9800 . ? C33 H36 0.9800 . ? C33 H37 0.9800 . ? C33 H38 0.9800 . ? C34 H39 0.9800 . ? C34 H40 0.9800 . ? C34 H41 0.9800 . ? C35 C37 1.527(7) . ? C35 C38 1.535(7) . ? C35 C36 1.553(8) . ? C36 H42 0.9800 . ? C36 H43 0.9800 . ? C36 H44 0.9800 . ? C37 H45 0.9800 . ? C37 H46 0.9800 . ? C37 H47 0.9800 . ? C38 H48 0.9800 . ? C38 H49 0.9800 . ? C38 H50 0.9800 . ? C39 H51 0.9800 . ? C39 H52 0.9800 . ? C39 H53 0.9800 . ? C40 O4 1.376(4) . ? C40 C45 1.403(5) . ? C40 C41 1.420(5) . ? C41 C42 1.396(5) . ? C41 C60 1.534(5) . ? C42 C43 1.392(6) . ? C42 H54 0.9500 . ? C43 C44 1.381(6) . ? C43 C64 1.514(5) . ? C44 C45 1.395(5) . ? C44 H55 0.9500 . ? C45 C46 1.523(5) . ? C46 C48 1.520(5) . ? C46 H56 0.9900 . ? C46 H57 0.9900 . ? C47 O5 1.397(4) . ? C47 C48 1.398(5) . ? C47 C52 1.399(5) . ? C48 C49 1.404(5) . ? C49 C50 1.396(5) . ? C49 H58 0.9500 . ? C50 C51 1.401(6) . ? C50 C65 1.533(5) . ? C51 C52 1.391(5) . ? C51 H59 0.9500 . ? C52 C53 1.521(5) . ? C53 C55 1.507(6) . ? C53 H60 0.9900 . ? C53 H61 0.9900 . ? C54 O6 1.365(5) . ? C54 C55 1.406(6) . ? C54 C59 1.419(6) . ? C55 C56 1.395(6) . ? C56 C57 1.376(7) . ? C56 H62 0.9500 . ? C57 C58 1.385(8) . ? C57 C73 1.520(6) . ? C58 C59 1.397(6) . ? C58 H63 0.9500 . ? C59 C69 1.540(7) . ? C60 C62 1.530(5) . ? C60 C63 1.538(5) . ? C60 C61 1.543(6) . ? C61 H64 0.9800 . ? C61 H65 0.9800 . ? C61 H66 0.9800 . ? C62 H67 0.9800 . ? C62 H68 0.9800 . ? C62 H69 0.9800 . ? C63 H70 0.9800 . ? C63 H71 0.9800 . ? C63 H72 0.9800 . ? C64 H73 0.9800 . ? C64 H74 0.9800 . ? C64 H75 0.9800 . ? C65 C67 1.523(6) . ? C65 C68 1.532(7) . ? C65 C66 1.535(6) . ? C66 H76 0.9800 . ? C66 H77 0.9800 . ? C66 H78 0.9800 . ? C67 H79 0.9800 . ? C67 H80 0.9800 . ? C67 H81 0.9800 . ? C68 H82 0.9800 . ? C68 H83 0.9800 . ? C68 H84 0.9800 . ? C69 C70 1.540(7) . ? C69 C72 1.544(7) . ? C69 C71 1.555(7) . ? C70 H85 0.9800 . ? C70 H86 0.9800 . ? C70 H87 0.9800 . ? C71 H88 0.9800 . ? C71 H89 0.9800 . ? C71 H90 0.9800 . ? C72 H91 0.9800 . ? C72 H92 0.9800 . ? C72 H93 0.9800 . ? C73 H94 0.9800 . ? C73 H95 0.9800 . ? C73 H96 0.9800 . ? C74 O7 1.385(6) . ? C74 H97 0.9800 . ? C74 H98 0.9800 . ? C74 H99 0.9800 . ? C75 O7 1.371(7) . ? C75 C76 1.440(8) . ? C75 H100 0.9900 . ? C75 H101 0.9900 . ? C76 O8 1.402(6) . ? C76 H102 0.9900 . ? C76 H103 0.9900 . ? C77 O8 1.434(5) . ? C77 H104 0.9800 . ? C77 H105 0.9800 . ? C77 H106 0.9800 . ? C78 O9 1.396(7) . ? C78 H107 0.9800 . ? C78 H108 0.9800 . ? C78 H109 0.9800 . ? C79 O9 1.422(7) . ? C79 C80 1.500(7) . ? C79 H110 0.9900 . ? C79 H111 0.9900 . ? C80 O10 1.398(7) . ? C80 H112 0.9900 . ? C80 H113 0.9900 . ? C81 O10 1.405(7) . ? C81 H114 0.9800 . ? C81 H115 0.9800 . ? C81 H116 0.9800 . ? Ta1 O1 1.997(3) . ? Ta1 O3 2.017(3) . ? Ta1 O2 2.062(3) . ? Ta1 N1 2.172(3) . ? Ta1 Ta2 3.1524(4) . ? Ta1 H1 1.92(5) . ? Ta2 O4 1.913(3) . ? Ta2 O6 1.917(3) . ? Ta2 O5 2.007(3) . ? Ta2 N1 2.137(3) . ? Ta2 H1 1.80(5) . ? O2 Na1 2.325(3) . ? O5 Na1 2.443(3) . ? O7 Na1 2.465(4) . ? O8 Na1 2.477(4) . ? O9 Na1 2.348(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 Ta2 71.67(19) . . ? N1 C1 Ta1 70.15(18) . . ? Ta2 C1 Ta1 95.78(14) . . ? N1 C1 H2 131.0 . . ? Ta2 C1 H2 131.0 . . ? Ta1 C1 H2 131.0 . . ? N1 C2 C5 112.1(3) . . ? N1 C2 C4 111.1(3) . . ? C5 C2 C4 108.2(3) . . ? N1 C2 C3 105.4(3) . . ? C5 C2 C3 109.6(4) . . ? C4 C2 C3 110.5(3) . . ? C2 C3 H3 109.5 . . ? C2 C3 H4 109.5 . . ? H3 C3 H4 109.5 . . ? C2 C3 H5 109.5 . . ? H3 C3 H5 109.5 . . ? H4 C3 H5 109.5 . . ? C2 C4 H6 109.5 . . ? C2 C4 H7 109.5 . . ? H6 C4 H7 109.5 . . ? C2 C4 H8 109.5 . . ? H6 C4 H8 109.5 . . ? H7 C4 H8 109.5 . . ? C2 C5 H9 109.5 . . ? C2 C5 H10 109.5 . . ? H9 C5 H10 109.5 . . ? C2 C5 H11 109.5 . . ? H9 C5 H11 109.5 . . ? H10 C5 H11 109.5 . . ? O1 C6 C11 120.3(3) . . ? O1 C6 C7 120.3(4) . . ? C11 C6 C7 119.4(4) . . ? C8 C7 C6 117.4(4) . . ? C8 C7 C26 120.0(4) . . ? C6 C7 C26 122.5(4) . . ? C9 C8 C7 124.2(4) . . ? C9 C8 H12 117.9 . . ? C7 C8 H12 117.9 . . ? C8 C9 C10 117.0(4) . . ? C8 C9 C30 121.3(4) . . ? C10 C9 C30 121.6(4) . . ? C9 C10 C11 122.0(4) . . ? C9 C10 H13 119.0 . . ? C11 C10 H13 119.0 . . ? C10 C11 C6 119.6(4) . . ? C10 C11 C12 117.1(4) . . ? C6 C11 C12 123.2(3) . . ? C14 C12 C11 110.2(3) . . ? C14 C12 H14 109.6 . . ? C11 C12 H14 109.6 . . ? C14 C12 H15 109.6 . . ? C11 C12 H15 109.6 . . ? H14 C12 H15 108.1 . . ? O2 C13 C14 121.1(3) . . ? O2 C13 C18 116.3(3) . . ? C14 C13 C18 121.3(4) . . ? O2 C13 Ta1 54.96(17) . . ? C14 C13 Ta1 124.4(3) . . ? C18 C13 Ta1 80.2(2) . . ? C13 C14 C15 118.7(4) . . ? C13 C14 C12 117.5(3) . . ? C15 C14 C12 122.7(4) . . ? C14 C15 C16 121.3(4) . . ? C14 C15 H16 119.3 . . ? C16 C15 H16 119.3 . . ? C17 C16 C15 118.1(4) . . ? C17 C16 C31 119.8(4) . . ? C15 C16 C31 122.1(4) . . ? C18 C17 C16 122.1(4) . . ? C18 C17 H17 119.0 . . ? C16 C17 H17 119.0 . . ? C17 C18 C13 117.8(4) . . ? C17 C18 C19 128.1(4) . . ? C13 C18 C19 113.5(3) . . ? C17 C18 Ta1 137.2(3) . . ? C13 C18 Ta1 68.5(2) . . ? C19 C18 Ta1 58.78(18) . . ? C21 C19 C18 116.3(3) . . ? C21 C19 Ta1 109.2(2) . . ? C18 C19 Ta1 86.9(2) . . ? C21 C19 H18 113.8 . . ? C18 C19 H18 113.8 . . ? Ta1 C19 H18 113.8 . . ? O3 C20 C21 115.6(3) . . ? O3 C20 C25 123.7(4) . . ? C21 C20 C25 120.6(4) . . ? C22 C21 C20 120.5(4) . . ? C22 C21 C19 125.3(3) . . ? C20 C21 C19 114.2(3) . . ? C23 C22 C21 120.3(4) . . ? C23 C22 H19 119.9 . . ? C21 C22 H19 119.9 . . ? C24 C23 C22 118.0(4) . . ? C24 C23 C39 120.5(4) . . ? C22 C23 C39 121.6(4) . . ? C23 C24 C25 124.0(4) . . ? C23 C24 H20 118.0 . . ? C25 C24 H20 118.0 . . ? C24 C25 C20 116.5(4) . . ? C24 C25 C35 119.9(4) . . ? C20 C25 C35 123.5(4) . . ? C27 C26 C7 108.1(4) . . ? C27 C26 C28 109.6(4) . . ? C7 C26 C28 112.6(4) . . ? C27 C26 C29 107.6(4) . . ? C7 C26 C29 111.8(4) . . ? C28 C26 C29 107.1(4) . . ? C26 C27 H21 109.5 . . ? C26 C27 H22 109.5 . . ? H21 C27 H22 109.5 . . ? C26 C27 H23 109.5 . . ? H21 C27 H23 109.5 . . ? H22 C27 H23 109.5 . . ? C26 C28 H24 109.5 . . ? C26 C28 H25 109.5 . . ? H24 C28 H25 109.5 . . ? C26 C28 H26 109.5 . . ? H24 C28 H26 109.5 . . ? H25 C28 H26 109.5 . . ? C26 C29 H27 109.5 . . ? C26 C29 H28 109.5 . . ? H27 C29 H28 109.5 . . ? C26 C29 H29 109.5 . . ? H27 C29 H29 109.5 . . ? H28 C29 H29 109.5 . . ? C9 C30 H30 109.5 . . ? C9 C30 H31 109.5 . . ? H30 C30 H31 109.5 . . ? C9 C30 H32 109.5 . . ? H30 C30 H32 109.5 . . ? H31 C30 H32 109.5 . . ? C32 C31 C34 109.4(4) . . ? C32 C31 C33 108.5(5) . . ? C34 C31 C33 107.3(4) . . ? C32 C31 C16 109.5(4) . . ? C34 C31 C16 113.1(4) . . ? C33 C31 C16 108.8(4) . . ? C31 C32 H33 109.5 . . ? C31 C32 H34 109.5 . . ? H33 C32 H34 109.5 . . ? C31 C32 H35 109.5 . . ? H33 C32 H35 109.5 . . ? H34 C32 H35 109.5 . . ? C31 C33 H36 109.5 . . ? C31 C33 H37 109.5 . . ? H36 C33 H37 109.5 . . ? C31 C33 H38 109.5 . . ? H36 C33 H38 109.5 . . ? H37 C33 H38 109.5 . . ? C31 C34 H39 109.5 . . ? C31 C34 H40 109.5 . . ? H39 C34 H40 109.5 . . ? C31 C34 H41 109.5 . . ? H39 C34 H41 109.5 . . ? H40 C34 H41 109.5 . . ? C37 C35 C38 108.4(5) . . ? C37 C35 C25 112.0(4) . . ? C38 C35 C25 113.0(4) . . ? C37 C35 C36 107.0(5) . . ? C38 C35 C36 109.8(4) . . ? C25 C35 C36 106.5(4) . . ? C35 C36 H42 109.5 . . ? C35 C36 H43 109.5 . . ? H42 C36 H43 109.5 . . ? C35 C36 H44 109.5 . . ? H42 C36 H44 109.5 . . ? H43 C36 H44 109.5 . . ? C35 C37 H45 109.5 . . ? C35 C37 H46 109.5 . . ? H45 C37 H46 109.5 . . ? C35 C37 H47 109.5 . . ? H45 C37 H47 109.5 . . ? H46 C37 H47 109.5 . . ? C35 C38 H48 109.5 . . ? C35 C38 H49 109.5 . . ? H48 C38 H49 109.5 . . ? C35 C38 H50 109.5 . . ? H48 C38 H50 109.5 . . ? H49 C38 H50 109.5 . . ? C23 C39 H51 109.5 . . ? C23 C39 H52 109.5 . . ? H51 C39 H52 109.5 . . ? C23 C39 H53 109.5 . . ? H51 C39 H53 109.5 . . ? H52 C39 H53 109.5 . . ? O4 C40 C45 118.1(3) . . ? O4 C40 C41 121.1(3) . . ? C45 C40 C41 120.8(3) . . ? C42 C41 C40 116.7(3) . . ? C42 C41 C60 120.8(3) . . ? C40 C41 C60 122.5(3) . . ? C43 C42 C41 123.7(4) . . ? C43 C42 H54 118.2 . . ? C41 C42 H54 118.2 . . ? C44 C43 C42 117.9(3) . . ? C44 C43 C64 121.8(4) . . ? C42 C43 C64 120.3(4) . . ? C43 C44 C45 121.7(4) . . ? C43 C44 H55 119.2 . . ? C45 C44 H55 119.2 . . ? C44 C45 C40 119.3(3) . . ? C44 C45 C46 118.8(3) . . ? C40 C45 C46 121.9(3) . . ? C48 C46 C45 113.0(3) . . ? C48 C46 H56 109.0 . . ? C45 C46 H56 109.0 . . ? C48 C46 H57 109.0 . . ? C45 C46 H57 109.0 . . ? H56 C46 H57 107.8 . . ? O5 C47 C48 119.9(3) . . ? O5 C47 C52 119.7(3) . . ? C48 C47 C52 120.4(3) . . ? C47 C48 C49 118.7(4) . . ? C47 C48 C46 120.6(3) . . ? C49 C48 C46 120.7(3) . . ? C50 C49 C48 122.3(4) . . ? C50 C49 H58 118.8 . . ? C48 C49 H58 118.8 . . ? C49 C50 C51 116.7(3) . . ? C49 C50 C65 123.1(4) . . ? C51 C50 C65 120.2(4) . . ? C52 C51 C50 122.8(4) . . ? C52 C51 H59 118.6 . . ? C50 C51 H59 118.6 . . ? C51 C52 C47 118.7(4) . . ? C51 C52 C53 120.4(3) . . ? C47 C52 C53 120.9(3) . . ? C55 C53 C52 114.8(3) . . ? C55 C53 H60 108.6 . . ? C52 C53 H60 108.6 . . ? C55 C53 H61 108.6 . . ? C52 C53 H61 108.6 . . ? H60 C53 H61 107.5 . . ? O6 C54 C55 118.4(4) . . ? O6 C54 C59 121.0(4) . . ? C55 C54 C59 120.5(4) . . ? C56 C55 C54 119.3(4) . . ? C56 C55 C53 118.2(4) . . ? C54 C55 C53 122.4(3) . . ? C57 C56 C55 121.7(5) . . ? C57 C56 H62 119.2 . . ? C55 C56 H62 119.2 . . ? C56 C57 C58 118.0(4) . . ? C56 C57 C73 120.6(5) . . ? C58 C57 C73 121.4(5) . . ? C57 C58 C59 123.9(4) . . ? C57 C58 H63 118.1 . . ? C59 C58 H63 118.1 . . ? C58 C59 C54 116.5(4) . . ? C58 C59 C69 119.8(4) . . ? C54 C59 C69 123.6(4) . . ? C62 C60 C41 109.4(3) . . ? C62 C60 C63 107.6(3) . . ? C41 C60 C63 112.2(3) . . ? C62 C60 C61 110.3(3) . . ? C41 C60 C61 110.4(3) . . ? C63 C60 C61 106.9(3) . . ? C60 C61 H64 109.5 . . ? C60 C61 H65 109.5 . . ? H64 C61 H65 109.5 . . ? C60 C61 H66 109.5 . . ? H64 C61 H66 109.5 . . ? H65 C61 H66 109.5 . . ? C60 C62 H67 109.5 . . ? C60 C62 H68 109.5 . . ? H67 C62 H68 109.5 . . ? C60 C62 H69 109.5 . . ? H67 C62 H69 109.5 . . ? H68 C62 H69 109.5 . . ? C60 C63 H70 109.5 . . ? C60 C63 H71 109.5 . . ? H70 C63 H71 109.5 . . ? C60 C63 H72 109.5 . . ? H70 C63 H72 109.5 . . ? H71 C63 H72 109.5 . . ? C43 C64 H73 109.5 . . ? C43 C64 H74 109.5 . . ? H73 C64 H74 109.5 . . ? C43 C64 H75 109.5 . . ? H73 C64 H75 109.5 . . ? H74 C64 H75 109.5 . . ? C67 C65 C68 107.6(4) . . ? C67 C65 C50 112.8(4) . . ? C68 C65 C50 110.3(4) . . ? C67 C65 C66 107.7(4) . . ? C68 C65 C66 110.3(5) . . ? C50 C65 C66 108.1(4) . . ? C65 C66 H76 109.5 . . ? C65 C66 H77 109.5 . . ? H76 C66 H77 109.5 . . ? C65 C66 H78 109.5 . . ? H76 C66 H78 109.5 . . ? H77 C66 H78 109.5 . . ? C65 C67 H79 109.5 . . ? C65 C67 H80 109.5 . . ? H79 C67 H80 109.5 . . ? C65 C67 H81 109.5 . . ? H79 C67 H81 109.5 . . ? H80 C67 H81 109.5 . . ? C65 C68 H82 109.5 . . ? C65 C68 H83 109.5 . . ? H82 C68 H83 109.5 . . ? C65 C68 H84 109.5 . . ? H82 C68 H84 109.5 . . ? H83 C68 H84 109.5 . . ? C59 C69 C70 113.4(4) . . ? C59 C69 C72 107.5(4) . . ? C70 C69 C72 110.1(4) . . ? C59 C69 C71 111.1(4) . . ? C70 C69 C71 106.6(5) . . ? C72 C69 C71 107.9(4) . . ? C69 C70 H85 109.5 . . ? C69 C70 H86 109.5 . . ? H85 C70 H86 109.5 . . ? C69 C70 H87 109.5 . . ? H85 C70 H87 109.5 . . ? H86 C70 H87 109.5 . . ? C69 C71 H88 109.5 . . ? C69 C71 H89 109.5 . . ? H88 C71 H89 109.5 . . ? C69 C71 H90 109.5 . . ? H88 C71 H90 109.5 . . ? H89 C71 H90 109.5 . . ? C69 C72 H91 109.5 . . ? C69 C72 H92 109.5 . . ? H91 C72 H92 109.5 . . ? C69 C72 H93 109.5 . . ? H91 C72 H93 109.5 . . ? H92 C72 H93 109.5 . . ? C57 C73 H94 109.5 . . ? C57 C73 H95 109.5 . . ? H94 C73 H95 109.5 . . ? C57 C73 H96 109.5 . . ? H94 C73 H96 109.5 . . ? H95 C73 H96 109.5 . . ? O7 C74 H97 109.5 . . ? O7 C74 H98 109.5 . . ? H97 C74 H98 109.5 . . ? O7 C74 H99 109.5 . . ? H97 C74 H99 109.5 . . ? H98 C74 H99 109.5 . . ? O7 C75 C76 115.1(5) . . ? O7 C75 H100 108.5 . . ? C76 C75 H100 108.5 . . ? O7 C75 H101 108.5 . . ? C76 C75 H101 108.5 . . ? H100 C75 H101 107.5 . . ? O8 C76 C75 112.6(5) . . ? O8 C76 H102 109.1 . . ? C75 C76 H102 109.1 . . ? O8 C76 H103 109.1 . . ? C75 C76 H103 109.1 . . ? H102 C76 H103 107.8 . . ? O8 C77 H104 109.5 . . ? O8 C77 H105 109.5 . . ? H104 C77 H105 109.5 . . ? O8 C77 H106 109.5 . . ? H104 C77 H106 109.5 . . ? H105 C77 H106 109.5 . . ? O9 C78 H107 109.5 . . ? O9 C78 H108 109.5 . . ? H107 C78 H108 109.5 . . ? O9 C78 H109 109.5 . . ? H107 C78 H109 109.5 . . ? H108 C78 H109 109.5 . . ? O9 C79 C80 113.7(5) . . ? O9 C79 H110 108.8 . . ? C80 C79 H110 108.8 . . ? O9 C79 H111 108.8 . . ? C80 C79 H111 108.8 . . ? H110 C79 H111 107.7 . . ? O10 C80 C79 108.5(5) . . ? O10 C80 H112 110.0 . . ? C79 C80 H112 110.0 . . ? O10 C80 H113 110.0 . . ? C79 C80 H113 110.0 . . ? H112 C80 H113 108.4 . . ? O10 C81 H114 109.5 . . ? O10 C81 H115 109.5 . . ? H114 C81 H115 109.5 . . ? O10 C81 H116 109.5 . . ? H114 C81 H116 109.5 . . ? H115 C81 H116 109.5 . . ? O1 Ta1 O3 90.02(11) . . ? O1 Ta1 O2 89.27(11) . . ? O3 Ta1 O2 141.09(11) . . ? O1 Ta1 C1 104.14(12) . . ? O3 Ta1 C1 93.11(12) . . ? O2 Ta1 C1 124.67(12) . . ? O1 Ta1 N1 96.16(11) . . ? O3 Ta1 N1 132.52(11) . . ? O2 Ta1 N1 86.18(11) . . ? C1 Ta1 N1 39.75(12) . . ? O1 Ta1 C19 124.18(12) . . ? O3 Ta1 C19 74.26(12) . . ? O2 Ta1 C19 74.17(12) . . ? C1 Ta1 C19 129.36(13) . . ? N1 Ta1 C19 133.85(12) . . ? O1 Ta1 C13 76.22(12) . . ? O3 Ta1 C13 109.56(12) . . ? O2 Ta1 C13 33.28(11) . . ? C1 Ta1 C13 157.33(13) . . ? N1 Ta1 C13 117.65(12) . . ? C19 Ta1 C13 60.79(13) . . ? O1 Ta1 C18 91.68(11) . . ? O3 Ta1 C18 82.62(11) . . ? O2 Ta1 C18 58.52(11) . . ? C1 Ta1 C18 163.66(13) . . ? N1 Ta1 C18 143.75(12) . . ? C19 Ta1 C18 34.31(12) . . ? C13 Ta1 C18 31.37(12) . . ? O1 Ta1 Ta2 137.61(8) . . ? O3 Ta1 Ta2 110.70(8) . . ? O2 Ta1 Ta2 95.43(7) . . ? C1 Ta1 Ta2 40.95(10) . . ? N1 Ta1 Ta2 42.54(8) . . ? C19 Ta1 Ta2 97.44(9) . . ? C13 Ta1 Ta2 125.50(9) . . ? C18 Ta1 Ta2 126.35(8) . . ? O1 Ta1 H1 164.5(16) . . ? O3 Ta1 H1 104.2(16) . . ? O2 Ta1 H1 83.6(16) . . ? C1 Ta1 H1 69.4(16) . . ? N1 Ta1 H1 69.7(16) . . ? C19 Ta1 H1 66.9(16) . . ? C13 Ta1 H1 104.1(16) . . ? C18 Ta1 H1 96.2(16) . . ? Ta2 Ta1 H1 30.8(16) . . ? O4 Ta2 O6 101.32(11) . . ? O4 Ta2 O5 96.82(11) . . ? O6 Ta2 O5 105.08(11) . . ? O4 Ta2 C1 108.37(13) . . ? O6 Ta2 C1 115.61(13) . . ? O5 Ta2 C1 125.50(12) . . ? O4 Ta2 N1 109.73(11) . . ? O6 Ta2 N1 145.84(12) . . ? O5 Ta2 N1 85.38(11) . . ? C1 Ta2 N1 41.01(13) . . ? O4 Ta2 Ta1 149.42(8) . . ? O6 Ta2 Ta1 102.63(8) . . ? O5 Ta2 Ta1 95.02(7) . . ? C1 Ta2 Ta1 43.27(10) . . ? N1 Ta2 Ta1 43.43(8) . . ? O4 Ta2 H1 177.5(17) . . ? O6 Ta2 H1 76.5(17) . . ? O5 Ta2 H1 82.6(17) . . ? C1 Ta2 H1 73.9(17) . . ? N1 Ta2 H1 72.7(17) . . ? Ta1 Ta2 H1 33.1(17) . . ? C6 O1 Ta1 165.5(3) . . ? C13 O2 Ta1 91.8(2) . . ? C13 O2 Na1 132.1(2) . . ? Ta1 O2 Na1 126.77(13) . . ? C20 O3 Ta1 122.8(2) . . ? C40 O4 Ta2 165.6(2) . . ? C47 O5 Ta2 106.5(2) . . ? C47 O5 Na1 115.3(2) . . ? Ta2 O5 Na1 126.32(13) . . ? C54 O6 Ta2 150.4(2) . . ? C75 O7 C74 117.3(4) . . ? C75 O7 Na1 111.5(3) . . ? C74 O7 Na1 128.7(3) . . ? C76 O8 C77 110.9(4) . . ? C76 O8 Na1 112.2(3) . . ? C77 O8 Na1 129.0(3) . . ? C78 O9 C79 114.0(5) . . ? C78 O9 Na1 121.5(4) . . ? C79 O9 Na1 123.7(3) . . ? C80 O10 C81 111.6(5) . . ? O2 Na1 O9 106.08(13) . . ? O2 Na1 O5 95.27(11) . . ? O9 Na1 O5 117.28(13) . . ? O2 Na1 O7 92.73(13) . . ? O9 Na1 O7 86.95(17) . . ? O5 Na1 O7 150.93(16) . . ? O2 Na1 O8 154.50(13) . . ? O9 Na1 O8 91.06(13) . . ? O5 Na1 O8 93.31(11) . . ? O7 Na1 O8 69.02(12) . . ? C1 N1 C2 124.8(3) . . ? C1 N1 Ta2 67.32(18) . . ? C2 N1 Ta2 128.6(2) . . ? C1 N1 Ta1 70.11(19) . . ? C2 N1 Ta1 137.2(2) . . ? Ta2 N1 Ta1 94.04(12) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C6 C7 C8 174.2(4) . . . . ? C11 C6 C7 C8 -6.0(6) . . . . ? O1 C6 C7 C26 -8.9(6) . . . . ? C11 C6 C7 C26 170.8(4) . . . . ? C6 C7 C8 C9 1.7(7) . . . . ? C26 C7 C8 C9 -175.2(4) . . . . ? C7 C8 C9 C10 2.7(7) . . . . ? C7 C8 C9 C30 -179.2(4) . . . . ? C8 C9 C10 C11 -2.9(7) . . . . ? C30 C9 C10 C11 179.0(4) . . . . ? C9 C10 C11 C6 -1.4(6) . . . . ? C9 C10 C11 C12 175.8(4) . . . . ? O1 C6 C11 C10 -174.3(4) . . . . ? C7 C6 C11 C10 5.9(6) . . . . ? O1 C6 C11 C12 8.6(6) . . . . ? C7 C6 C11 C12 -171.1(4) . . . . ? C10 C11 C12 C14 -127.6(4) . . . . ? C6 C11 C12 C14 49.5(5) . . . . ? O2 C13 C14 C15 -177.1(3) . . . . ? C18 C13 C14 C15 -10.6(6) . . . . ? Ta1 C13 C14 C15 -110.6(4) . . . . ? O2 C13 C14 C12 -8.5(5) . . . . ? C18 C13 C14 C12 158.0(4) . . . . ? Ta1 C13 C14 C12 58.0(5) . . . . ? C11 C12 C14 C13 -101.6(4) . . . . ? C11 C12 C14 C15 66.5(5) . . . . ? C13 C14 C15 C16 4.7(6) . . . . ? C12 C14 C15 C16 -163.3(4) . . . . ? C14 C15 C16 C17 3.0(6) . . . . ? C14 C15 C16 C31 179.8(4) . . . . ? C15 C16 C17 C18 -5.0(6) . . . . ? C31 C16 C17 C18 178.0(4) . . . . ? C16 C17 C18 C13 -0.6(6) . . . . ? C16 C17 C18 C19 169.9(4) . . . . ? C16 C17 C18 Ta1 87.0(5) . . . . ? O2 C13 C18 C17 175.7(3) . . . . ? C14 C13 C18 C17 8.6(6) . . . . ? Ta1 C13 C18 C17 133.1(3) . . . . ? O2 C13 C18 C19 3.8(5) . . . . ? C14 C13 C18 C19 -163.3(3) . . . . ? Ta1 C13 C18 C19 -38.8(3) . . . . ? O2 C13 C18 Ta1 42.6(3) . . . . ? C14 C13 C18 Ta1 -124.5(4) . . . . ? C17 C18 C19 C21 -18.0(6) . . . . ? C13 C18 C19 C21 152.9(3) . . . . ? Ta1 C18 C19 C21 109.9(3) . . . . ? C17 C18 C19 Ta1 -127.9(4) . . . . ? C13 C18 C19 Ta1 43.0(3) . . . . ? O3 C20 C21 C22 172.4(3) . . . . ? C25 C20 C21 C22 -5.5(6) . . . . ? O3 C20 C21 C19 -5.0(5) . . . . ? C25 C20 C21 C19 177.0(4) . . . . ? C18 C19 C21 C22 103.0(4) . . . . ? Ta1 C19 C21 C22 -160.8(3) . . . . ? C18 C19 C21 C20 -79.7(4) . . . . ? Ta1 C19 C21 C20 16.5(4) . . . . ? C20 C21 C22 C23 2.9(6) . . . . ? C19 C21 C22 C23 -179.9(4) . . . . ? C21 C22 C23 C24 1.0(6) . . . . ? C21 C22 C23 C39 -178.0(4) . . . . ? C22 C23 C24 C25 -2.4(7) . . . . ? C39 C23 C24 C25 176.6(4) . . . . ? C23 C24 C25 C20 0.0(7) . . . . ? C23 C24 C25 C35 176.2(4) . . . . ? O3 C20 C25 C24 -173.8(4) . . . . ? C21 C20 C25 C24 4.0(6) . . . . ? O3 C20 C25 C35 10.2(6) . . . . ? C21 C20 C25 C35 -172.0(4) . . . . ? C8 C7 C26 C27 116.7(4) . . . . ? C6 C7 C26 C27 -60.0(5) . . . . ? C8 C7 C26 C28 -122.1(4) . . . . ? C6 C7 C26 C28 61.1(5) . . . . ? C8 C7 C26 C29 -1.5(6) . . . . ? C6 C7 C26 C29 -178.2(4) . . . . ? C17 C16 C31 C32 -54.2(6) . . . . ? C15 C16 C31 C32 128.9(5) . . . . ? C17 C16 C31 C34 -176.6(4) . . . . ? C15 C16 C31 C34 6.6(6) . . . . ? C17 C16 C31 C33 64.3(5) . . . . ? C15 C16 C31 C33 -112.6(5) . . . . ? C24 C25 C35 C37 16.3(7) . . . . ? C20 C25 C35 C37 -167.8(5) . . . . ? C24 C25 C35 C38 139.0(4) . . . . ? C20 C25 C35 C38 -45.1(6) . . . . ? C24 C25 C35 C36 -100.3(5) . . . . ? C20 C25 C35 C36 75.6(5) . . . . ? O4 C40 C41 C42 180.0(3) . . . . ? C45 C40 C41 C42 0.7(5) . . . . ? O4 C40 C41 C60 1.7(5) . . . . ? C45 C40 C41 C60 -177.6(3) . . . . ? C40 C41 C42 C43 0.4(6) . . . . ? C60 C41 C42 C43 178.7(3) . . . . ? C41 C42 C43 C44 -1.0(6) . . . . ? C41 C42 C43 C64 -179.7(4) . . . . ? C42 C43 C44 C45 0.5(6) . . . . ? C64 C43 C44 C45 179.2(4) . . . . ? C43 C44 C45 C40 0.5(6) . . . . ? C43 C44 C45 C46 -178.9(3) . . . . ? O4 C40 C45 C44 179.5(3) . . . . ? C41 C40 C45 C44 -1.2(5) . . . . ? O4 C40 C45 C46 -1.1(5) . . . . ? C41 C40 C45 C46 178.2(3) . . . . ? C44 C45 C46 C48 112.4(4) . . . . ? C40 C45 C46 C48 -66.9(5) . . . . ? O5 C47 C48 C49 -174.9(3) . . . . ? C52 C47 C48 C49 5.2(6) . . . . ? O5 C47 C48 C46 5.6(5) . . . . ? C52 C47 C48 C46 -174.4(3) . . . . ? C45 C46 C48 C47 106.7(4) . . . . ? C45 C46 C48 C49 -72.9(4) . . . . ? C47 C48 C49 C50 -0.4(6) . . . . ? C46 C48 C49 C50 179.1(3) . . . . ? C48 C49 C50 C51 -3.6(6) . . . . ? C48 C49 C50 C65 173.3(4) . . . . ? C49 C50 C51 C52 3.1(6) . . . . ? C65 C50 C51 C52 -173.9(4) . . . . ? C50 C51 C52 C47 1.4(6) . . . . ? C50 C51 C52 C53 -179.7(4) . . . . ? O5 C47 C52 C51 174.4(3) . . . . ? C48 C47 C52 C51 -5.7(6) . . . . ? O5 C47 C52 C53 -4.5(5) . . . . ? C48 C47 C52 C53 175.4(4) . . . . ? C51 C52 C53 C55 70.4(5) . . . . ? C47 C52 C53 C55 -110.7(4) . . . . ? O6 C54 C55 C56 175.3(3) . . . . ? C59 C54 C55 C56 -2.8(6) . . . . ? O6 C54 C55 C53 -5.7(6) . . . . ? C59 C54 C55 C53 176.3(4) . . . . ? C52 C53 C55 C56 -116.1(4) . . . . ? C52 C53 C55 C54 64.8(5) . . . . ? C54 C55 C56 C57 1.2(6) . . . . ? C53 C55 C56 C57 -177.9(4) . . . . ? C55 C56 C57 C58 0.6(7) . . . . ? C55 C56 C57 C73 178.5(4) . . . . ? C56 C57 C58 C59 -0.9(7) . . . . ? C73 C57 C58 C59 -178.7(5) . . . . ? C57 C58 C59 C54 -0.7(7) . . . . ? C57 C58 C59 C69 -176.7(4) . . . . ? O6 C54 C59 C58 -175.5(4) . . . . ? C55 C54 C59 C58 2.5(6) . . . . ? O6 C54 C59 C69 0.4(6) . . . . ? C55 C54 C59 C69 178.4(4) . . . . ? C42 C41 C60 C62 -117.2(4) . . . . ? C40 C41 C60 C62 61.0(5) . . . . ? C42 C41 C60 C63 2.1(5) . . . . ? C40 C41 C60 C63 -179.8(3) . . . . ? C42 C41 C60 C61 121.2(4) . . . . ? C40 C41 C60 C61 -60.6(5) . . . . ? C49 C50 C65 C67 10.7(6) . . . . ? C51 C50 C65 C67 -172.5(4) . . . . ? C49 C50 C65 C68 131.0(5) . . . . ? C51 C50 C65 C68 -52.2(6) . . . . ? C49 C50 C65 C66 -108.3(5) . . . . ? C51 C50 C65 C66 68.5(5) . . . . ? C58 C59 C69 C70 -144.7(4) . . . . ? C54 C59 C69 C70 39.5(6) . . . . ? C58 C59 C69 C72 93.4(5) . . . . ? C54 C59 C69 C72 -82.4(5) . . . . ? C58 C59 C69 C71 -24.5(6) . . . . ? C54 C59 C69 C71 159.7(5) . . . . ? O7 C75 C76 O8 52.9(9) . . . . ? O9 C79 C80 O10 -58.8(7) . . . . ? N1 C1 Ta1 O1 -82.55(19) . . . . ? Ta2 C1 Ta1 O1 -150.67(12) . . . . ? N1 C1 Ta1 O3 -173.35(18) . . . . ? Ta2 C1 Ta1 O3 118.52(13) . . . . ? N1 C1 Ta1 O2 16.6(2) . . . . ? Ta2 C1 Ta1 O2 -51.57(19) . . . . ? Ta2 C1 Ta1 N1 -68.13(18) . . . . ? N1 C1 Ta1 C19 114.5(2) . . . . ? Ta2 C1 Ta1 C19 46.4(2) . . . . ? N1 C1 Ta1 C13 5.5(4) . . . . ? Ta2 C1 Ta1 C13 -62.6(4) . . . . ? N1 C1 Ta1 C18 112.4(4) . . . . ? Ta2 C1 Ta1 C18 44.3(5) . . . . ? N1 C1 Ta1 Ta2 68.13(18) . . . . ? C21 C19 Ta1 O1 -95.6(3) . . . . ? C18 C19 Ta1 O1 21.2(3) . . . . ? C21 C19 Ta1 O3 -16.6(2) . . . . ? C18 C19 Ta1 O3 100.2(2) . . . . ? C21 C19 Ta1 O2 -173.6(3) . . . . ? C18 C19 Ta1 O2 -56.8(2) . . . . ? C21 C19 Ta1 C1 64.3(3) . . . . ? C18 C19 Ta1 C1 -179.0(2) . . . . ? C21 C19 Ta1 N1 118.0(2) . . . . ? C18 C19 Ta1 N1 -125.2(2) . . . . ? C21 C19 Ta1 C13 -140.4(3) . . . . ? C18 C19 Ta1 C13 -23.6(2) . . . . ? C21 C19 Ta1 C18 -116.8(3) . . . . ? C21 C19 Ta1 Ta2 92.9(2) . . . . ? C18 C19 Ta1 Ta2 -150.36(19) . . . . ? O2 C13 Ta1 O1 110.5(2) . . . . ? C14 C13 Ta1 O1 3.9(3) . . . . ? C18 C13 Ta1 O1 -117.4(2) . . . . ? O2 C13 Ta1 O3 -164.51(19) . . . . ? C14 C13 Ta1 O3 89.0(3) . . . . ? C18 C13 Ta1 O3 -32.4(2) . . . . ? C14 C13 Ta1 O2 -106.5(4) . . . . ? C18 C13 Ta1 O2 132.1(3) . . . . ? O2 C13 Ta1 C1 16.7(4) . . . . ? C14 C13 Ta1 C1 -89.8(5) . . . . ? C18 C13 Ta1 C1 148.9(3) . . . . ? O2 C13 Ta1 N1 20.7(2) . . . . ? C14 C13 Ta1 N1 -85.9(3) . . . . ? C18 C13 Ta1 N1 152.8(2) . . . . ? O2 C13 Ta1 C19 -106.4(2) . . . . ? C14 C13 Ta1 C19 147.0(4) . . . . ? C18 C13 Ta1 C19 25.7(2) . . . . ? O2 C13 Ta1 C18 -132.1(3) . . . . ? C14 C13 Ta1 C18 121.3(4) . . . . ? O2 C13 Ta1 Ta2 -28.9(2) . . . . ? C14 C13 Ta1 Ta2 -135.5(3) . . . . ? C18 C13 Ta1 Ta2 103.2(2) . . . . ? C17 C18 Ta1 O1 -48.5(4) . . . . ? C13 C18 Ta1 O1 59.6(2) . . . . ? C19 C18 Ta1 O1 -162.6(2) . . . . ? C17 C18 Ta1 O3 41.3(4) . . . . ? C13 C18 Ta1 O3 149.4(2) . . . . ? C19 C18 Ta1 O3 -72.8(2) . . . . ? C17 C18 Ta1 O2 -136.6(4) . . . . ? C13 C18 Ta1 O2 -28.5(2) . . . . ? C19 C18 Ta1 O2 109.3(2) . . . . ? C17 C18 Ta1 C1 117.0(5) . . . . ? C13 C18 Ta1 C1 -134.9(4) . . . . ? C19 C18 Ta1 C1 2.9(6) . . . . ? C17 C18 Ta1 N1 -151.3(4) . . . . ? C13 C18 Ta1 N1 -43.2(3) . . . . ? C19 C18 Ta1 N1 94.6(3) . . . . ? C17 C18 Ta1 C19 114.1(5) . . . . ? C13 C18 Ta1 C19 -137.8(3) . . . . ? C17 C18 Ta1 C13 -108.1(5) . . . . ? C19 C18 Ta1 C13 137.8(3) . . . . ? C17 C18 Ta1 Ta2 151.6(4) . . . . ? C13 C18 Ta1 Ta2 -100.3(2) . . . . ? C19 C18 Ta1 Ta2 37.5(2) . . . . ? N1 C1 Ta2 O4 99.21(19) . . . . ? Ta1 C1 Ta2 O4 166.06(11) . . . . ? N1 C1 Ta2 O6 -147.92(17) . . . . ? Ta1 C1 Ta2 O6 -81.06(15) . . . . ? N1 C1 Ta2 O5 -13.8(2) . . . . ? Ta1 C1 Ta2 O5 53.06(19) . . . . ? Ta1 C1 Ta2 N1 66.85(17) . . . . ? N1 C1 Ta2 Ta1 -66.85(17) . . . . ? O1 Ta1 Ta2 O4 18.09(19) . . . . ? O3 Ta1 Ta2 O4 -96.39(17) . . . . ? O2 Ta1 Ta2 O4 112.98(17) . . . . ? C1 Ta1 Ta2 O4 -26.7(2) . . . . ? N1 Ta1 Ta2 O4 34.7(2) . . . . ? C19 Ta1 Ta2 O4 -172.32(18) . . . . ? C13 Ta1 Ta2 O4 128.44(19) . . . . ? C18 Ta1 Ta2 O4 167.43(18) . . . . ? O1 Ta1 Ta2 O6 158.88(14) . . . . ? O3 Ta1 Ta2 O6 44.39(12) . . . . ? O2 Ta1 Ta2 O6 -106.24(12) . . . . ? C1 Ta1 Ta2 O6 114.09(17) . . . . ? N1 Ta1 Ta2 O6 175.45(15) . . . . ? C19 Ta1 Ta2 O6 -31.54(13) . . . . ? C13 Ta1 Ta2 O6 -90.78(14) . . . . ? C18 Ta1 Ta2 O6 -51.79(13) . . . . ? O1 Ta1 Ta2 O5 -94.43(14) . . . . ? O3 Ta1 Ta2 O5 151.09(11) . . . . ? O2 Ta1 Ta2 O5 0.45(10) . . . . ? C1 Ta1 Ta2 O5 -139.22(16) . . . . ? N1 Ta1 Ta2 O5 -77.85(14) . . . . ? C19 Ta1 Ta2 O5 75.15(12) . . . . ? C13 Ta1 Ta2 O5 15.92(13) . . . . ? C18 Ta1 Ta2 O5 54.91(13) . . . . ? O1 Ta1 Ta2 C1 44.79(19) . . . . ? O3 Ta1 Ta2 C1 -69.70(17) . . . . ? O2 Ta1 Ta2 C1 139.67(17) . . . . ? N1 Ta1 Ta2 C1 61.36(18) . . . . ? C19 Ta1 Ta2 C1 -145.63(17) . . . . ? C13 Ta1 Ta2 C1 155.13(18) . . . . ? C18 Ta1 Ta2 C1 -165.88(18) . . . . ? O1 Ta1 Ta2 N1 -16.58(16) . . . . ? O3 Ta1 Ta2 N1 -131.06(14) . . . . ? O2 Ta1 Ta2 N1 78.31(14) . . . . ? C1 Ta1 Ta2 N1 -61.36(18) . . . . ? C19 Ta1 Ta2 N1 153.01(15) . . . . ? C13 Ta1 Ta2 N1 93.77(16) . . . . ? C18 Ta1 Ta2 N1 132.76(16) . . . . ? C11 C6 O1 Ta1 8.3(12) . . . . ? C7 C6 O1 Ta1 -172.0(8) . . . . ? O3 Ta1 O1 C6 -148.2(10) . . . . ? O2 Ta1 O1 C6 -7.1(10) . . . . ? C1 Ta1 O1 C6 118.6(10) . . . . ? N1 Ta1 O1 C6 78.9(10) . . . . ? C19 Ta1 O1 C6 -77.3(10) . . . . ? C13 Ta1 O1 C6 -38.1(10) . . . . ? C18 Ta1 O1 C6 -65.6(10) . . . . ? Ta2 Ta1 O1 C6 90.1(10) . . . . ? C14 C13 O2 Ta1 112.5(3) . . . . ? C18 C13 O2 Ta1 -54.6(3) . . . . ? C14 C13 O2 Na1 -100.8(4) . . . . ? C18 C13 O2 Na1 92.0(4) . . . . ? Ta1 C13 O2 Na1 146.6(3) . . . . ? O1 Ta1 O2 C13 -65.5(2) . . . . ? O3 Ta1 O2 C13 23.6(3) . . . . ? C1 Ta1 O2 C13 -172.3(2) . . . . ? N1 Ta1 O2 C13 -161.7(2) . . . . ? C19 Ta1 O2 C13 60.5(2) . . . . ? C18 Ta1 O2 C13 26.9(2) . . . . ? Ta2 Ta1 O2 C13 156.70(19) . . . . ? O1 Ta1 O2 Na1 145.14(17) . . . . ? O3 Ta1 O2 Na1 -125.73(17) . . . . ? C1 Ta1 O2 Na1 38.4(2) . . . . ? N1 Ta1 O2 Na1 48.91(17) . . . . ? C19 Ta1 O2 Na1 -88.87(18) . . . . ? C13 Ta1 O2 Na1 -149.4(3) . . . . ? C18 Ta1 O2 Na1 -122.4(2) . . . . ? Ta2 Ta1 O2 Na1 7.34(16) . . . . ? C21 C20 O3 Ta1 -12.2(5) . . . . ? C25 C20 O3 Ta1 165.7(3) . . . . ? O1 Ta1 O3 C20 142.1(3) . . . . ? O2 Ta1 O3 C20 53.3(3) . . . . ? C1 Ta1 O3 C20 -113.7(3) . . . . ? N1 Ta1 O3 C20 -119.5(3) . . . . ? C19 Ta1 O3 C20 16.4(3) . . . . ? C13 Ta1 O3 C20 66.8(3) . . . . ? C18 Ta1 O3 C20 50.4(3) . . . . ? Ta2 Ta1 O3 C20 -75.7(3) . . . . ? C45 C40 O4 Ta2 5.4(12) . . . . ? C41 C40 O4 Ta2 -174.0(8) . . . . ? O6 Ta2 O4 C40 106.0(10) . . . . ? O5 Ta2 O4 C40 -0.9(10) . . . . ? C1 Ta2 O4 C40 -131.9(10) . . . . ? N1 Ta2 O4 C40 -88.4(10) . . . . ? Ta1 Ta2 O4 C40 -113.0(9) . . . . ? C48 C47 O5 Ta2 -94.7(3) . . . . ? C52 C47 O5 Ta2 85.2(3) . . . . ? C48 C47 O5 Na1 119.8(3) . . . . ? C52 C47 O5 Na1 -60.3(4) . . . . ? O4 Ta2 O5 C47 60.0(2) . . . . ? O6 Ta2 O5 C47 -43.8(2) . . . . ? C1 Ta2 O5 C47 178.3(2) . . . . ? N1 Ta2 O5 C47 169.3(2) . . . . ? Ta1 Ta2 O5 C47 -148.3(2) . . . . ? O4 Ta2 O5 Na1 -159.53(15) . . . . ? O6 Ta2 O5 Na1 96.75(16) . . . . ? C1 Ta2 O5 Na1 -41.2(2) . . . . ? N1 Ta2 O5 Na1 -50.18(16) . . . . ? Ta1 Ta2 O5 Na1 -7.79(15) . . . . ? C55 C54 O6 Ta2 43.9(7) . . . . ? C59 C54 O6 Ta2 -138.0(4) . . . . ? O4 Ta2 O6 C54 -153.8(5) . . . . ? O5 Ta2 O6 C54 -53.5(5) . . . . ? C1 Ta2 O6 C54 89.3(5) . . . . ? N1 Ta2 O6 C54 50.9(6) . . . . ? Ta1 Ta2 O6 C54 45.3(5) . . . . ? C76 C75 O7 C74 156.0(6) . . . . ? C76 C75 O7 Na1 -40.3(8) . . . . ? C75 C76 O8 C77 172.3(5) . . . . ? C75 C76 O8 Na1 -35.7(7) . . . . ? C80 C79 O9 C78 -63.4(7) . . . . ? C80 C79 O9 Na1 126.8(4) . . . . ? C79 C80 O10 C81 -177.0(5) . . . . ? C13 O2 Na1 O9 92.0(3) . . . . ? Ta1 O2 Na1 O9 -131.35(17) . . . . ? C13 O2 Na1 O5 -147.6(3) . . . . ? Ta1 O2 Na1 O5 -10.98(18) . . . . ? C13 O2 Na1 O7 4.4(3) . . . . ? Ta1 O2 Na1 O7 141.04(19) . . . . ? C13 O2 Na1 O8 -38.5(5) . . . . ? Ta1 O2 Na1 O8 98.2(3) . . . . ? C78 O9 Na1 O2 -38.6(5) . . . . ? C79 O9 Na1 O2 130.5(4) . . . . ? C78 O9 Na1 O5 -143.4(5) . . . . ? C79 O9 Na1 O5 25.6(4) . . . . ? C78 O9 Na1 O7 53.4(5) . . . . ? C79 O9 Na1 O7 -137.6(4) . . . . ? C78 O9 Na1 O8 122.3(5) . . . . ? C79 O9 Na1 O8 -68.6(4) . . . . ? C47 O5 Na1 O2 149.0(2) . . . . ? Ta2 O5 Na1 O2 11.46(18) . . . . ? C47 O5 Na1 O9 -99.8(3) . . . . ? Ta2 O5 Na1 O9 122.59(17) . . . . ? C47 O5 Na1 O7 43.7(4) . . . . ? Ta2 O5 Na1 O7 -93.9(3) . . . . ? C47 O5 Na1 O8 -6.9(3) . . . . ? Ta2 O5 Na1 O8 -144.51(16) . . . . ? C75 O7 Na1 O2 -147.0(5) . . . . ? C74 O7 Na1 O2 14.3(6) . . . . ? C75 O7 Na1 O9 107.0(5) . . . . ? C74 O7 Na1 O9 -91.7(5) . . . . ? C75 O7 Na1 O5 -41.0(7) . . . . ? C74 O7 Na1 O5 120.2(5) . . . . ? C75 O7 Na1 O8 14.7(5) . . . . ? C74 O7 Na1 O8 176.0(6) . . . . ? C76 O8 Na1 O2 58.0(5) . . . . ? C77 O8 Na1 O2 -156.3(3) . . . . ? C76 O8 Na1 O9 -75.0(4) . . . . ? C77 O8 Na1 O9 70.7(4) . . . . ? C76 O8 Na1 O5 167.6(4) . . . . ? C77 O8 Na1 O5 -46.7(4) . . . . ? C76 O8 Na1 O7 11.3(4) . . . . ? C77 O8 Na1 O7 157.0(4) . . . . ? Ta2 C1 N1 C2 -122.2(3) . . . . ? Ta1 C1 N1 C2 134.3(3) . . . . ? Ta1 C1 N1 Ta2 -103.43(11) . . . . ? Ta2 C1 N1 Ta1 103.43(11) . . . . ? C5 C2 N1 C1 -63.7(5) . . . . ? C4 C2 N1 C1 57.5(5) . . . . ? C3 C2 N1 C1 177.2(3) . . . . ? C5 C2 N1 Ta2 -151.0(3) . . . . ? C4 C2 N1 Ta2 -29.9(4) . . . . ? C3 C2 N1 Ta2 89.9(4) . . . . ? C5 C2 N1 Ta1 34.4(5) . . . . ? C4 C2 N1 Ta1 155.6(3) . . . . ? C3 C2 N1 Ta1 -84.7(4) . . . . ? O4 Ta2 N1 C1 -95.6(2) . . . . ? O6 Ta2 N1 C1 58.6(3) . . . . ? O5 Ta2 N1 C1 168.8(2) . . . . ? Ta1 Ta2 N1 C1 66.47(18) . . . . ? O4 Ta2 N1 C2 21.6(3) . . . . ? O6 Ta2 N1 C2 175.8(3) . . . . ? O5 Ta2 N1 C2 -74.0(3) . . . . ? C1 Ta2 N1 C2 117.2(4) . . . . ? Ta1 Ta2 N1 C2 -176.3(4) . . . . ? O4 Ta2 N1 Ta1 -162.09(10) . . . . ? O6 Ta2 N1 Ta1 -7.9(3) . . . . ? O5 Ta2 N1 Ta1 102.30(12) . . . . ? C1 Ta2 N1 Ta1 -66.47(18) . . . . ? O1 Ta1 N1 C1 104.73(19) . . . . ? O3 Ta1 N1 C1 9.0(2) . . . . ? O2 Ta1 N1 C1 -166.4(2) . . . . ? C19 Ta1 N1 C1 -102.7(2) . . . . ? C13 Ta1 N1 C1 -177.61(19) . . . . ? C18 Ta1 N1 C1 -153.9(2) . . . . ? Ta2 Ta1 N1 C1 -64.11(18) . . . . ? O1 Ta1 N1 C2 -15.4(4) . . . . ? O3 Ta1 N1 C2 -111.1(3) . . . . ? O2 Ta1 N1 C2 73.4(3) . . . . ? C1 Ta1 N1 C2 -120.2(4) . . . . ? C19 Ta1 N1 C2 137.1(3) . . . . ? C13 Ta1 N1 C2 62.2(4) . . . . ? C18 Ta1 N1 C2 85.9(4) . . . . ? Ta2 Ta1 N1 C2 175.7(4) . . . . ? O1 Ta1 N1 Ta2 168.85(11) . . . . ? O3 Ta1 N1 Ta2 73.14(17) . . . . ? O2 Ta1 N1 Ta2 -102.30(12) . . . . ? C1 Ta1 N1 Ta2 64.11(18) . . . . ? C19 Ta1 N1 Ta2 -38.6(2) . . . . ? C13 Ta1 N1 Ta2 -113.50(13) . . . . ? C18 Ta1 N1 Ta2 -89.8(2) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 0.110 0.500 308 26 ' ' 2 0.750 -0.110 0.500 308 26 ' ' 3 0.153 0.500 0.000 751 82 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.375 _refine_diff_density_min -1.213 _refine_diff_density_rms 0.144 #===END data_4-Na_amido-carbyne _database_code_depnum_ccdc_archive 'CCDC 808204' #TrackingRef '- TaHtBuNC.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C73 H95 N O6 Ta2), (C20 H40 Na O8), 2(C4 H8 O)' _chemical_formula_sum 'C101 H151 N Na O16 Ta2' _chemical_formula_weight 2020.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.8296(18) _cell_length_b 16.0469(18) _cell_length_c 23.802(3) _cell_angle_alpha 95.3351(8) _cell_angle_beta 103.7628(8) _cell_angle_gamma 112.4524(15) _cell_volume 5312.2(10) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 14640 _cell_measurement_theta_min 3.0082 _cell_measurement_theta_max 27.4855 _exptl_crystal_description Block _exptl_crystal_colour Black _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.263 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2098 _exptl_absorpt_coefficient_mu 2.120 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7145 _exptl_absorpt_correction_T_max 0.9014 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device_type 'Saturn CCD (4x4 bin mode)' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_reflns_number 66441 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0476 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.49 _reflns_number_total 24217 _reflns_number_gt 19919 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0592P)^2^+19.6388P] 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 24217 _refine_ls_number_parameters 1065 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.0632 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1366 _refine_ls_wR_factor_gt 0.1254 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9726(3) 0.3325(3) 0.3048(2) 0.0234(9) Uani 1 1 d . . . C2 C 1.0344(4) 0.5043(4) 0.3131(3) 0.0338(12) Uani 1 1 d . . . C3 C 0.9417(5) 0.5019(4) 0.3234(3) 0.0513(17) Uani 1 1 d . . . H1 H 0.8924 0.4849 0.2853 0.077 Uiso 1 1 calc R . . H2 H 0.9535 0.5629 0.3440 0.077 Uiso 1 1 calc R . . H3 H 0.9199 0.4565 0.3476 0.077 Uiso 1 1 calc R . . C4 C 1.0677(7) 0.5685(5) 0.2725(4) 0.065(2) Uani 1 1 d . . . H4 H 1.1284 0.5701 0.2682 0.098 Uiso 1 1 calc R . . H5 H 1.0769 0.6306 0.2892 0.098 Uiso 1 1 calc R . . H6 H 1.0194 0.5464 0.2336 0.098 Uiso 1 1 calc R . . C5 C 1.1111(5) 0.5312(4) 0.3722(3) 0.0493(16) Uani 1 1 d . . . H7 H 1.0914 0.4837 0.3954 0.074 Uiso 1 1 calc R . . H8 H 1.1197 0.5903 0.3938 0.074 Uiso 1 1 calc R . . H9 H 1.1716 0.5368 0.3655 0.074 Uiso 1 1 calc R . . C6 C 0.9839(3) 0.2154(4) 0.1241(2) 0.0320(11) Uani 1 1 d . . . C7 C 0.9585(4) 0.2500(4) 0.0740(2) 0.0387(13) Uani 1 1 d . . . C8 C 0.9283(4) 0.1924(5) 0.0187(3) 0.0436(15) Uani 1 1 d . . . H10 H 0.9108 0.2151 -0.0156 0.052 Uiso 1 1 calc R . . C9 C 0.9227(4) 0.1027(5) 0.0117(3) 0.0452(16) Uani 1 1 d . . . C10 C 0.9464(4) 0.0700(4) 0.0617(3) 0.0390(14) Uani 1 1 d . . . H11 H 0.9427 0.0092 0.0578 0.047 Uiso 1 1 calc R . . C11 C 0.9760(3) 0.1240(4) 0.1186(2) 0.0320(11) Uani 1 1 d . . . C12 C 0.9938(3) 0.0797(4) 0.1719(2) 0.0308(11) Uani 1 1 d . . . H12 H 0.9474 0.0780 0.1938 0.037 Uiso 1 1 calc R . . H13 H 0.9831 0.0154 0.1579 0.037 Uiso 1 1 calc R . . C13 C 1.1091(3) 0.1894(3) 0.2655(2) 0.0239(9) Uani 1 1 d . . . C14 C 1.0936(4) 0.1317(4) 0.2128(2) 0.0295(11) Uani 1 1 d . . . C15 C 1.1737(4) 0.1391(4) 0.1955(2) 0.0305(11) Uani 1 1 d . . . H14 H 1.1657 0.0978 0.1614 0.037 Uiso 1 1 calc R . . C16 C 1.2656(3) 0.2056(4) 0.2266(2) 0.0297(11) Uani 1 1 d . . . C17 C 1.2763(3) 0.2672(4) 0.2758(2) 0.0277(10) Uani 1 1 d . . . H15 H 1.3381 0.3142 0.2962 0.033 Uiso 1 1 calc R . . C18 C 1.1982(4) 0.2618(3) 0.2961(2) 0.0262(10) Uani 1 1 d . . . C19 C 1.1961(3) 0.3386(3) 0.3363(2) 0.0247(10) Uani 1 1 d . . . H16 H 1.1817 0.3238 0.3738 0.030 Uiso 1 1 calc R . . C20 C 1.2721(3) 0.4670(3) 0.2922(2) 0.0270(10) Uani 1 1 d . . . C21 C 1.2785(3) 0.4281(3) 0.3427(2) 0.0263(10) Uani 1 1 d . . . C22 C 1.3588(3) 0.4719(3) 0.3922(2) 0.0273(10) Uani 1 1 d . . . H17 H 1.3614 0.4474 0.4271 0.033 Uiso 1 1 calc R . . C23 C 1.4354(3) 0.5515(3) 0.3907(2) 0.0303(11) Uani 1 1 d . . . C24 C 1.4318(4) 0.5812(4) 0.3379(3) 0.0338(12) Uani 1 1 d . . . H18 H 1.4864 0.6320 0.3359 0.041 Uiso 1 1 calc R . . C25 C 1.3515(4) 0.5404(3) 0.2864(2) 0.0295(11) Uani 1 1 d . . . C26 C 0.9589(4) 0.3467(4) 0.0785(3) 0.0421(14) Uani 1 1 d . . . C27 C 0.8902(5) 0.3543(5) 0.1124(3) 0.0491(16) Uani 1 1 d . . . H19 H 0.8892 0.4151 0.1136 0.074 Uiso 1 1 calc R . . H20 H 0.9118 0.3461 0.1528 0.074 Uiso 1 1 calc R . . H21 H 0.8256 0.3064 0.0925 0.074 Uiso 1 1 calc R . . C28 C 0.9264(6) 0.3689(5) 0.0175(3) 0.060(2) Uani 1 1 d . . . H22 H 0.9683 0.3641 -0.0059 0.090 Uiso 1 1 calc R . . H23 H 0.9300 0.4315 0.0227 0.090 Uiso 1 1 calc R . . H24 H 0.8603 0.3250 -0.0032 0.090 Uiso 1 1 calc R . . C29 C 1.0604(5) 0.4206(5) 0.1090(3) 0.0525(17) Uani 1 1 d . . . H25 H 1.1026 0.4175 0.0855 0.079 Uiso 1 1 calc R . . H26 H 1.0840 0.4100 0.1484 0.079 Uiso 1 1 calc R . . H27 H 1.0595 0.4816 0.1126 0.079 Uiso 1 1 calc R . . C30 C 0.8882(5) 0.0422(6) -0.0487(3) 0.059(2) Uani 1 1 d . . . H28 H 0.8989 -0.0136 -0.0453 0.089 Uiso 1 1 calc R . . H29 H 0.9235 0.0756 -0.0741 0.089 Uiso 1 1 calc R . . H30 H 0.8197 0.0251 -0.0659 0.089 Uiso 1 1 calc R . . C31 C 1.3486(4) 0.2107(4) 0.2025(3) 0.0377(13) Uani 1 1 d . . . C32 C 1.3572(5) 0.1201(5) 0.1979(3) 0.0551(18) Uani 1 1 d . . . H31 H 1.3698 0.1053 0.2372 0.083 Uiso 1 1 calc R . . H32 H 1.4100 0.1247 0.1819 0.083 Uiso 1 1 calc R . . H33 H 1.2974 0.0714 0.1717 0.083 Uiso 1 1 calc R . . C33 C 1.4447(4) 0.2873(6) 0.2410(3) 0.0555(19) Uani 1 1 d . . . H34 H 1.4398 0.3465 0.2441 0.083 Uiso 1 1 calc R . . H35 H 1.4950 0.2903 0.2230 0.083 Uiso 1 1 calc R . . H36 H 1.4604 0.2739 0.2806 0.083 Uiso 1 1 calc R . . C34 C 1.3290(5) 0.2331(5) 0.1402(3) 0.0475(15) Uani 1 1 d . . . H37 H 1.2702 0.1835 0.1138 0.071 Uiso 1 1 calc R . . H38 H 1.3828 0.2389 0.1249 0.071 Uiso 1 1 calc R . . H39 H 1.3218 0.2912 0.1426 0.071 Uiso 1 1 calc R . . C35 C 1.3522(4) 0.5720(4) 0.2277(3) 0.0384(13) Uani 1 1 d . . . C36 C 1.2783(4) 0.6116(4) 0.2103(3) 0.0464(15) Uani 1 1 d . . . H40 H 1.2139 0.5631 0.2032 0.070 Uiso 1 1 calc R . . H41 H 1.2830 0.6356 0.1742 0.070 Uiso 1 1 calc R . . H42 H 1.2904 0.6616 0.2423 0.070 Uiso 1 1 calc R . . C37 C 1.3303(5) 0.4891(4) 0.1800(3) 0.0451(15) Uani 1 1 d . . . H43 H 1.3818 0.4684 0.1896 0.068 Uiso 1 1 calc R . . H44 H 1.3255 0.5071 0.1415 0.068 Uiso 1 1 calc R . . H45 H 1.2695 0.4389 0.1784 0.068 Uiso 1 1 calc R . . C38 C 1.4510(4) 0.6466(4) 0.2310(3) 0.0470(15) Uani 1 1 d . . . H46 H 1.4653 0.7022 0.2592 0.071 Uiso 1 1 calc R . . H47 H 1.4502 0.6613 0.1918 0.071 Uiso 1 1 calc R . . H48 H 1.5001 0.6238 0.2440 0.071 Uiso 1 1 calc R . . C39 C 1.5197(4) 0.6037(4) 0.4447(3) 0.0401(14) Uani 1 1 d . . . H49 H 1.5743 0.6432 0.4328 0.060 Uiso 1 1 calc R . . H50 H 1.5367 0.5601 0.4658 0.060 Uiso 1 1 calc R . . H51 H 1.5030 0.6419 0.4707 0.060 Uiso 1 1 calc R . . C40 C 0.7376(3) 0.0697(3) 0.2697(2) 0.0240(9) Uani 1 1 d . . . C41 C 0.6984(3) -0.0266(3) 0.2647(2) 0.0262(10) Uani 1 1 d . . . C42 C 0.6025(3) -0.0708(3) 0.2648(2) 0.0288(11) Uani 1 1 d . . . H52 H 0.5753 -0.1358 0.2610 0.035 Uiso 1 1 calc R . . C43 C 0.5458(4) -0.0244(4) 0.2699(2) 0.0312(11) Uani 1 1 d . . . C44 C 0.5862(4) 0.0696(4) 0.2743(2) 0.0303(11) Uani 1 1 d . . . H53 H 0.5484 0.1026 0.2774 0.036 Uiso 1 1 calc R . . C45 C 0.6803(3) 0.1181(3) 0.2744(2) 0.0251(10) Uani 1 1 d . . . C46 C 0.7142(4) 0.2213(3) 0.2781(2) 0.0267(10) Uani 1 1 d . . . H54 H 0.7690 0.2430 0.2618 0.032 Uiso 1 1 calc R . . H55 H 0.6620 0.2326 0.2527 0.032 Uiso 1 1 calc R . . C47 C 0.8215(3) 0.2777(3) 0.3817(2) 0.0211(9) Uani 1 1 d . . . C48 C 0.7443(3) 0.2782(3) 0.3393(2) 0.0251(10) Uani 1 1 d . . . C49 C 0.7067(4) 0.3392(3) 0.3535(2) 0.0289(10) Uani 1 1 d . . . H56 H 0.6524 0.3387 0.3256 0.035 Uiso 1 1 calc R . . C50 C 0.7459(3) 0.4022(3) 0.4081(2) 0.0271(10) Uani 1 1 d . . . C51 C 0.8286(3) 0.4045(3) 0.4466(2) 0.0263(10) Uani 1 1 d . . . H57 H 0.8582 0.4483 0.4829 0.032 Uiso 1 1 calc R . . C52 C 0.8693(3) 0.3445(3) 0.4337(2) 0.0231(9) Uani 1 1 d . . . C53 C 0.9707(3) 0.3603(3) 0.4666(2) 0.0255(10) Uani 1 1 d . . . H58 H 1.0103 0.3810 0.4399 0.031 Uiso 1 1 calc R . . H59 H 0.9947 0.4125 0.5005 0.031 Uiso 1 1 calc R . . C54 C 1.0302(3) 0.2323(3) 0.4631(2) 0.0271(10) Uani 1 1 d . . . C55 C 0.9909(3) 0.2837(3) 0.4904(2) 0.0235(9) Uani 1 1 d . . . C56 C 0.9811(4) 0.2737(3) 0.5463(2) 0.0293(11) Uani 1 1 d . . . H60 H 0.9539 0.3084 0.5642 0.035 Uiso 1 1 calc R . . C57 C 1.0097(4) 0.2143(4) 0.5769(2) 0.0337(11) Uani 1 1 d . . . C58 C 1.0538(4) 0.1685(4) 0.5509(2) 0.0315(11) Uani 1 1 d . . . H61 H 1.0763 0.1299 0.5720 0.038 Uiso 1 1 calc R . . C59 C 1.0667(3) 0.1764(3) 0.4951(2) 0.0269(10) Uani 1 1 d . . . C60 C 0.7556(4) -0.0838(4) 0.2590(3) 0.0348(12) Uani 1 1 d . . . C61 C 0.7702(5) -0.0869(5) 0.1977(3) 0.0507(17) Uani 1 1 d . . . H62 H 0.7079 -0.1182 0.1674 0.076 Uiso 1 1 calc R . . H63 H 0.8097 -0.1205 0.1941 0.076 Uiso 1 1 calc R . . H64 H 0.8025 -0.0239 0.1922 0.076 Uiso 1 1 calc R . . C62 C 0.7033(5) -0.1837(4) 0.2646(4) 0.061(2) Uani 1 1 d . . . H65 H 0.6918 -0.1844 0.3033 0.091 Uiso 1 1 calc R . . H66 H 0.7427 -0.2173 0.2608 0.091 Uiso 1 1 calc R . . H67 H 0.6420 -0.2134 0.2334 0.091 Uiso 1 1 calc R . . C63 C 0.8532(4) -0.0433(4) 0.3071(3) 0.0454(15) Uani 1 1 d . . . H68 H 0.8964 0.0128 0.2980 0.068 Uiso 1 1 calc R . . H69 H 0.8809 -0.0885 0.3083 0.068 Uiso 1 1 calc R . . H70 H 0.8445 -0.0283 0.3456 0.068 Uiso 1 1 calc R . . C64 C 0.4451(4) -0.0749(4) 0.2732(3) 0.0431(14) Uani 1 1 d . . . H71 H 0.4422 -0.0554 0.3127 0.065 Uiso 1 1 calc R . . H72 H 0.4271 -0.1414 0.2654 0.065 Uiso 1 1 calc R . . H73 H 0.4006 -0.0606 0.2436 0.065 Uiso 1 1 calc R . . C65 C 0.6988(4) 0.4663(4) 0.4217(3) 0.0346(12) Uani 1 1 d . . . C66 C 0.6955(8) 0.5232(6) 0.3744(4) 0.075(3) Uani 1 1 d . . . H74 H 0.6588 0.4821 0.3357 0.113 Uiso 1 1 calc R . . H75 H 0.7608 0.5607 0.3741 0.113 Uiso 1 1 calc R . . H76 H 0.6647 0.5635 0.3828 0.113 Uiso 1 1 calc R . . C67 C 0.7521(4) 0.5317(4) 0.4817(3) 0.0463(16) Uani 1 1 d . . . H77 H 0.8173 0.5714 0.4823 0.069 Uiso 1 1 calc R . . H78 H 0.7549 0.4959 0.5128 0.069 Uiso 1 1 calc R . . H79 H 0.7184 0.5698 0.4888 0.069 Uiso 1 1 calc R . . C68 C 0.5968(5) 0.4066(5) 0.4218(4) 0.066(2) Uani 1 1 d . . . H80 H 0.5664 0.4464 0.4321 0.099 Uiso 1 1 calc R . . H81 H 0.5989 0.3675 0.4508 0.099 Uiso 1 1 calc R . . H82 H 0.5598 0.3678 0.3824 0.099 Uiso 1 1 calc R . . C69 C 1.1263(3) 0.1322(3) 0.4722(2) 0.0276(10) Uani 1 1 d . . . C70 C 1.2208(4) 0.2096(4) 0.4727(3) 0.0381(13) Uani 1 1 d . . . H83 H 1.2614 0.1828 0.4604 0.057 Uiso 1 1 calc R . . H84 H 1.2539 0.2474 0.5127 0.057 Uiso 1 1 calc R . . H85 H 1.2076 0.2481 0.4453 0.057 Uiso 1 1 calc R . . C71 C 1.0749(4) 0.0718(4) 0.4099(3) 0.0365(12) Uani 1 1 d . . . H86 H 1.0107 0.0281 0.4083 0.055 Uiso 1 1 calc R . . H87 H 1.1114 0.0379 0.4005 0.055 Uiso 1 1 calc R . . H88 H 1.0699 0.1109 0.3812 0.055 Uiso 1 1 calc R . . C72 C 1.1518(4) 0.0698(4) 0.5130(2) 0.0350(12) Uani 1 1 d . . . H89 H 1.0928 0.0216 0.5158 0.053 Uiso 1 1 calc R . . H90 H 1.1910 0.1071 0.5525 0.053 Uiso 1 1 calc R . . H91 H 1.1877 0.0412 0.4965 0.053 Uiso 1 1 calc R . . C73 C 0.9981(5) 0.2041(5) 0.6374(3) 0.0483(16) Uani 1 1 d . . . H92 H 0.9502 0.1421 0.6350 0.072 Uiso 1 1 calc R . . H93 H 0.9770 0.2500 0.6515 0.072 Uiso 1 1 calc R . . H94 H 1.0595 0.2137 0.6648 0.072 Uiso 1 1 calc R . . C74 C 0.3291(6) 0.0220(6) 0.3966(3) 0.0604(19) Uani 1 1 d . . . H95 H 0.2911 0.0141 0.4249 0.072 Uiso 1 1 calc R . . H96 H 0.3095 -0.0389 0.3715 0.072 Uiso 1 1 calc R . . C75 C 0.3127(6) 0.0880(6) 0.3590(4) 0.068(2) Uani 1 1 d . . . H97 H 0.2541 0.0958 0.3605 0.081 Uiso 1 1 calc R . . H98 H 0.3074 0.0668 0.3174 0.081 Uiso 1 1 calc R . . C76 C 0.4015(6) 0.1762(6) 0.3873(5) 0.078(3) Uani 1 1 d . . . H99 H 0.4179 0.2146 0.3579 0.093 Uiso 1 1 calc R . . H100 H 0.3930 0.2124 0.4198 0.093 Uiso 1 1 calc R . . C77 C 0.4759(6) 0.1427(6) 0.4100(4) 0.072(2) Uani 1 1 d . . . H101 H 0.5041 0.1312 0.3788 0.087 Uiso 1 1 calc R . . H102 H 0.5277 0.1883 0.4441 0.087 Uiso 1 1 calc R . . C78 C 0.7253(4) 0.1448(5) 0.4763(3) 0.0519(17) Uani 1 1 d . . . H103 H 0.6907 0.1669 0.4452 0.062 Uiso 1 1 calc R . . H104 H 0.7885 0.1559 0.4708 0.062 Uiso 1 1 calc R . . C79 C 0.6615(4) -0.0016(5) 0.4175(3) 0.0429(14) Uani 1 1 d . . . H105 H 0.7251 0.0069 0.4138 0.051 Uiso 1 1 calc R . . H106 H 0.6297 0.0201 0.3848 0.051 Uiso 1 1 calc R . . C80 C 0.6023(5) -0.1008(5) 0.4147(3) 0.0451(15) Uani 1 1 d . . . H107 H 0.5999 -0.1389 0.3787 0.054 Uiso 1 1 calc R . . H108 H 0.6314 -0.1208 0.4495 0.054 Uiso 1 1 calc R . . C81 C 0.4465(6) -0.2079(5) 0.4028(4) 0.065(2) Uani 1 1 d . . . H109 H 0.4705 -0.2366 0.4342 0.077 Uiso 1 1 calc R . . H110 H 0.4451 -0.2393 0.3645 0.077 Uiso 1 1 calc R . . C82 C 0.3485(5) -0.2185(5) 0.4012(4) 0.060(2) Uani 1 1 d . . . H111 H 0.3247 -0.1884 0.3705 0.072 Uiso 1 1 calc R . . H112 H 0.3041 -0.2845 0.3918 0.072 Uiso 1 1 calc R . . C83 C 0.2621(5) -0.1948(5) 0.4639(3) 0.0546(18) Uani 1 1 d . . . H113 H 0.2256 -0.2618 0.4599 0.066 Uiso 1 1 calc R . . H114 H 0.2262 -0.1736 0.4328 0.066 Uiso 1 1 calc R . . C92 C 0.6920(5) -0.0717(6) 0.0331(3) 0.060(2) Uani 1 1 d . . . H115 H 0.7432 -0.0799 0.0620 0.072 Uiso 1 1 calc R . . H116 H 0.7181 -0.0442 0.0020 0.072 Uiso 1 1 calc R . . C93 C 0.7374(4) 0.0718(5) 0.0940(3) 0.0528(17) Uani 1 1 d . . . H117 H 0.7673 0.1067 0.0665 0.063 Uiso 1 1 calc R . . H118 H 0.7867 0.0597 0.1220 0.063 Uiso 1 1 calc R . . C94 C 0.7012(5) 0.1260(5) 0.1268(3) 0.0522(17) Uani 1 1 d . . . H119 H 0.6665 0.0894 0.1519 0.063 Uiso 1 1 calc R . . H120 H 0.7551 0.1823 0.1526 0.063 Uiso 1 1 calc R . . C95 C 0.6056(5) 0.2090(6) 0.1128(3) 0.0575(18) Uani 1 1 d . . . H121 H 0.6607 0.2663 0.1364 0.069 Uiso 1 1 calc R . . H122 H 0.5707 0.1780 0.1396 0.069 Uiso 1 1 calc R . . C96 C 0.5412(5) 0.2313(6) 0.0665(3) 0.0591(19) Uani 1 1 d . . . H123 H 0.5223 0.2769 0.0846 0.071 Uiso 1 1 calc R . . H124 H 0.5742 0.2578 0.0377 0.071 Uiso 1 1 calc R . . C97 C 0.3920(5) 0.1630(6) -0.0062(3) 0.0600(19) Uani 1 1 d . . . H125 H 0.4211 0.1885 -0.0368 0.072 Uiso 1 1 calc R . . H126 H 0.3712 0.2073 0.0114 0.072 Uiso 1 1 calc R . . N1 N 1.0136(3) 0.4100(3) 0.28370(19) 0.0286(9) Uani 1 1 d . . . Na1 Na 0.5000 0.0000 0.5000 0.0445(8) Uani 1 2 d S . . Na2 Na 0.5000 0.0000 0.0000 0.0508(9) Uani 1 2 d S . . O1 O 1.0099(2) 0.2669(2) 0.17887(16) 0.0298(8) Uani 1 1 d . . . O2 O 1.0314(2) 0.1905(2) 0.28235(15) 0.0232(7) Uani 1 1 d . . . O3 O 1.1866(2) 0.4259(2) 0.24830(16) 0.0290(8) Uani 1 1 d . . . O4 O 0.8291(2) 0.1154(2) 0.26780(15) 0.0262(7) Uani 1 1 d . . . O5 O 0.8554(2) 0.2150(2) 0.37108(14) 0.0212(6) Uani 1 1 d . . . O6 O 1.0375(2) 0.2378(2) 0.40772(15) 0.0261(7) Uani 1 1 d . . . O7 O 0.4281(4) 0.0601(4) 0.4274(3) 0.0656(15) Uani 1 1 d . . . O8 O 0.6716(3) 0.0486(3) 0.47230(18) 0.0428(10) Uani 1 1 d . . . O9 O 0.5081(3) -0.1131(3) 0.41382(19) 0.0408(9) Uani 1 1 d . . . O10 O 0.3542(3) -0.1762(3) 0.4578(2) 0.0496(11) Uani 1 1 d . . . O12 O 0.6603(3) -0.0130(3) 0.0618(2) 0.0509(11) Uani 1 1 d . . . O13 O 0.6388(3) 0.1500(3) 0.08508(18) 0.0484(11) Uani 1 1 d . . . O14 O 0.4587(3) 0.1479(4) 0.0377(2) 0.0536(12) Uani 1 1 d . . . Ta1 Ta 1.071862(13) 0.326022(13) 0.262536(8) 0.02275(6) Uani 1 1 d . . . Ta2 Ta 0.945370(13) 0.217172(12) 0.328312(8) 0.02177(6) Uani 1 1 d . . . O15 O 0.6360(13) 0.4282(10) 0.1606(7) 0.210(6) Uiso 1 1 d D . . C98 C 0.7309(18) 0.4659(17) 0.1954(11) 0.222(10) Uiso 1 1 d D . . C99 C 0.7573(14) 0.5714(14) 0.2130(8) 0.169(7) Uiso 1 1 d D . . C100 C 0.6707(19) 0.5721(16) 0.2064(10) 0.206(9) Uiso 1 1 d D . . C101 C 0.5917(17) 0.4888(18) 0.1692(11) 0.223(10) Uiso 1 1 d D . . O16 O 1.103(2) -0.1096(17) 0.2314(13) 0.369(13) Uiso 1 1 d D . . C102 C 1.019(2) -0.178(2) 0.1907(15) 0.276(14) Uiso 1 1 d D . . C103 C 1.054(3) -0.247(2) 0.1623(13) 0.302(16) Uiso 1 1 d D . . C104 C 1.147(3) -0.212(2) 0.1909(17) 0.316(17) Uiso 1 1 d D . . C105 C 1.1676(17) -0.1546(18) 0.2471(11) 0.216(10) Uiso 1 1 d D . . O11 O 0.4310(4) -0.0763(4) 0.0652(2) 0.0672(15) Uani 1 1 d . . . C84 C 0.3266(10) -0.1353(10) 0.0512(6) 0.072(4) Uiso 0.639(14) 1 d PD A 1 C85 C 0.3291(15) -0.2167(13) 0.0850(10) 0.109(7) Uiso 0.639(14) 1 d PD A 1 C86 C 0.4224(11) -0.1852(9) 0.1261(6) 0.065(4) Uiso 0.639(14) 1 d PD A 1 C87 C 0.4764(7) -0.0854(8) 0.1194(5) 0.049(3) Uiso 0.639(14) 1 d PD A 1 C88 C 0.387(2) -0.0382(17) 0.1031(14) 0.091(9) Uiso 0.361(14) 1 d PD A 2 C89 C 0.3089(13) -0.1362(13) 0.1056(9) 0.052(5) Uiso 0.361(14) 1 d PD A 2 C90 C 0.359(3) -0.192(2) 0.113(2) 0.126(15) Uiso 0.361(14) 1 d PD A 2 C91 C 0.454(2) -0.143(2) 0.0967(15) 0.092(9) Uiso 0.361(14) 1 d PD A 2 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 0.021(2) 0.028(2) 0.021(2) -0.0018(18) 0.0099(18) 0.0094(19) C2 0.033(3) 0.023(2) 0.040(3) 0.003(2) 0.014(2) 0.005(2) C3 0.043(4) 0.033(3) 0.073(5) -0.004(3) 0.015(3) 0.016(3) C4 0.109(7) 0.029(3) 0.073(5) 0.021(3) 0.051(5) 0.027(4) C5 0.046(4) 0.033(3) 0.051(4) -0.012(3) 0.008(3) 0.006(3) C6 0.016(2) 0.037(3) 0.035(3) -0.004(2) 0.0023(19) 0.008(2) C7 0.024(3) 0.047(3) 0.029(3) 0.001(2) 0.003(2) 0.002(2) C8 0.022(3) 0.066(4) 0.029(3) -0.006(3) -0.003(2) 0.014(3) C9 0.031(3) 0.067(4) 0.029(3) -0.015(3) 0.004(2) 0.019(3) C10 0.023(2) 0.047(3) 0.039(3) -0.013(3) 0.004(2) 0.014(2) C11 0.016(2) 0.033(3) 0.036(3) -0.008(2) 0.001(2) 0.006(2) C12 0.018(2) 0.031(3) 0.040(3) -0.004(2) 0.006(2) 0.010(2) C13 0.018(2) 0.026(2) 0.027(2) 0.0041(19) 0.0074(18) 0.0078(18) C14 0.021(2) 0.027(3) 0.036(3) 0.002(2) 0.006(2) 0.0076(19) C15 0.026(2) 0.034(3) 0.029(3) -0.001(2) 0.007(2) 0.013(2) C16 0.020(2) 0.038(3) 0.029(3) 0.005(2) 0.0070(19) 0.011(2) C17 0.017(2) 0.031(3) 0.030(3) 0.004(2) 0.0042(19) 0.0061(19) C18 0.026(2) 0.025(2) 0.024(2) 0.0020(19) 0.0082(19) 0.0076(19) C19 0.020(2) 0.026(2) 0.021(2) 0.0018(18) 0.0037(18) 0.0048(19) C20 0.019(2) 0.023(2) 0.030(3) -0.0013(19) 0.0050(19) 0.0014(18) C21 0.019(2) 0.025(2) 0.030(3) 0.0002(19) 0.0071(19) 0.0047(19) C22 0.023(2) 0.027(2) 0.029(3) 0.0014(19) 0.0059(19) 0.010(2) C23 0.020(2) 0.023(2) 0.038(3) -0.007(2) 0.000(2) 0.0061(19) C24 0.018(2) 0.026(3) 0.051(3) -0.001(2) 0.011(2) 0.0026(19) C25 0.024(2) 0.024(2) 0.036(3) 0.002(2) 0.009(2) 0.0047(19) C26 0.037(3) 0.043(3) 0.033(3) 0.008(2) 0.000(2) 0.009(3) C27 0.051(4) 0.049(4) 0.050(4) 0.006(3) 0.008(3) 0.029(3) C28 0.056(4) 0.061(5) 0.043(4) 0.012(3) -0.003(3) 0.013(4) C29 0.044(4) 0.052(4) 0.041(4) 0.014(3) -0.002(3) 0.006(3) C30 0.047(4) 0.078(5) 0.038(4) -0.018(3) -0.010(3) 0.030(4) C31 0.022(2) 0.054(4) 0.035(3) 0.001(3) 0.009(2) 0.015(2) C32 0.042(4) 0.075(5) 0.064(5) 0.010(4) 0.021(3) 0.039(4) C33 0.021(3) 0.081(5) 0.047(4) -0.007(3) 0.009(3) 0.007(3) C34 0.036(3) 0.065(4) 0.039(3) 0.006(3) 0.016(3) 0.017(3) C35 0.030(3) 0.032(3) 0.047(3) 0.011(2) 0.017(2) 0.003(2) C36 0.040(3) 0.042(3) 0.050(4) 0.019(3) 0.013(3) 0.008(3) C37 0.043(3) 0.046(4) 0.039(3) 0.010(3) 0.021(3) 0.005(3) C38 0.036(3) 0.037(3) 0.053(4) 0.013(3) 0.016(3) -0.002(3) C39 0.024(3) 0.034(3) 0.046(3) -0.007(2) -0.003(2) 0.007(2) C40 0.019(2) 0.023(2) 0.023(2) -0.0008(18) 0.0047(18) 0.0029(18) C41 0.023(2) 0.024(2) 0.025(2) 0.0021(18) 0.0051(19) 0.0045(19) C42 0.022(2) 0.025(2) 0.027(2) -0.0005(19) 0.0038(19) -0.0001(19) C43 0.020(2) 0.037(3) 0.028(3) 0.003(2) 0.0042(19) 0.005(2) C44 0.024(2) 0.035(3) 0.026(2) 0.000(2) 0.0039(19) 0.010(2) C45 0.023(2) 0.026(2) 0.021(2) -0.0002(18) 0.0031(18) 0.0063(19) C46 0.025(2) 0.028(2) 0.023(2) 0.0006(19) 0.0039(19) 0.011(2) C47 0.018(2) 0.020(2) 0.026(2) 0.0036(17) 0.0094(18) 0.0075(17) C48 0.019(2) 0.026(2) 0.028(2) 0.0004(19) 0.0052(18) 0.0086(18) C49 0.025(2) 0.028(3) 0.028(3) 0.000(2) 0.0027(19) 0.009(2) C50 0.020(2) 0.027(2) 0.029(3) -0.0004(19) 0.0032(19) 0.0081(19) C51 0.022(2) 0.024(2) 0.028(2) 0.0003(19) 0.0053(19) 0.0067(18) C52 0.018(2) 0.020(2) 0.025(2) 0.0018(18) 0.0029(18) 0.0041(17) C53 0.020(2) 0.025(2) 0.026(2) 0.0027(18) 0.0032(18) 0.0062(18) C54 0.018(2) 0.026(2) 0.031(3) 0.004(2) 0.0041(19) 0.0043(18) C55 0.021(2) 0.023(2) 0.022(2) -0.0048(17) 0.0059(18) 0.0064(18) C56 0.025(2) 0.025(2) 0.033(3) 0.000(2) 0.004(2) 0.009(2) C57 0.035(3) 0.034(3) 0.028(3) 0.005(2) 0.008(2) 0.012(2) C58 0.031(3) 0.028(3) 0.034(3) 0.007(2) 0.007(2) 0.013(2) C59 0.021(2) 0.023(2) 0.031(3) 0.0034(19) 0.0040(19) 0.0051(18) C60 0.025(2) 0.023(2) 0.050(3) 0.004(2) 0.009(2) 0.004(2) C61 0.040(3) 0.047(4) 0.058(4) -0.009(3) 0.016(3) 0.014(3) C62 0.044(4) 0.028(3) 0.113(7) 0.016(4) 0.033(4) 0.012(3) C63 0.039(3) 0.041(3) 0.054(4) 0.007(3) 0.001(3) 0.023(3) C64 0.023(3) 0.046(3) 0.052(4) 0.011(3) 0.014(2) 0.003(2) C65 0.025(2) 0.034(3) 0.040(3) -0.005(2) 0.002(2) 0.015(2) C66 0.121(8) 0.084(6) 0.062(5) 0.026(4) 0.033(5) 0.082(6) C67 0.038(3) 0.043(3) 0.055(4) -0.012(3) 0.007(3) 0.023(3) C68 0.028(3) 0.059(5) 0.093(6) -0.031(4) 0.012(3) 0.014(3) C69 0.023(2) 0.025(2) 0.034(3) 0.006(2) 0.006(2) 0.0109(19) C70 0.025(3) 0.036(3) 0.052(4) 0.007(3) 0.012(2) 0.011(2) C71 0.037(3) 0.032(3) 0.038(3) -0.003(2) 0.007(2) 0.016(2) C72 0.035(3) 0.033(3) 0.036(3) 0.006(2) 0.005(2) 0.016(2) C73 0.070(5) 0.052(4) 0.038(3) 0.014(3) 0.023(3) 0.036(4) C74 0.057(4) 0.062(5) 0.052(4) 0.020(4) 0.010(3) 0.017(4) C75 0.053(4) 0.078(6) 0.072(5) 0.029(4) 0.020(4) 0.023(4) C76 0.051(5) 0.072(6) 0.114(8) 0.047(5) 0.019(5) 0.026(4) C77 0.058(5) 0.083(6) 0.079(6) 0.034(5) 0.020(4) 0.028(5) C78 0.028(3) 0.055(4) 0.053(4) 0.014(3) 0.011(3) -0.004(3) C79 0.039(3) 0.059(4) 0.034(3) 0.012(3) 0.015(3) 0.020(3) C80 0.046(3) 0.062(4) 0.041(3) 0.010(3) 0.019(3) 0.033(3) C81 0.066(5) 0.035(4) 0.089(6) -0.006(4) 0.030(4) 0.017(3) C82 0.047(4) 0.032(3) 0.071(5) -0.016(3) 0.013(4) -0.004(3) C83 0.032(3) 0.047(4) 0.058(4) 0.003(3) 0.012(3) -0.008(3) C92 0.034(3) 0.088(6) 0.059(4) 0.006(4) 0.009(3) 0.030(4) C93 0.023(3) 0.070(5) 0.051(4) 0.010(3) 0.002(3) 0.011(3) C94 0.033(3) 0.071(5) 0.034(3) 0.006(3) -0.001(3) 0.010(3) C95 0.045(4) 0.070(5) 0.046(4) -0.002(3) 0.008(3) 0.017(3) C96 0.045(4) 0.067(5) 0.054(4) -0.001(4) 0.010(3) 0.017(4) C97 0.052(4) 0.078(5) 0.048(4) 0.007(4) 0.004(3) 0.033(4) N1 0.033(2) 0.021(2) 0.030(2) 0.0039(17) 0.0104(18) 0.0089(17) Na1 0.050(2) 0.0417(19) 0.046(2) 0.0101(15) 0.0097(16) 0.0262(16) Na2 0.0404(19) 0.070(3) 0.0383(19) 0.0188(17) 0.0144(15) 0.0155(18) O1 0.0240(17) 0.0269(18) 0.0289(18) -0.0008(14) 0.0037(14) 0.0046(14) O2 0.0197(15) 0.0203(16) 0.0330(18) 0.0045(13) 0.0142(14) 0.0082(13) O3 0.0196(16) 0.0271(18) 0.0293(18) 0.0050(14) 0.0059(14) -0.0007(14) O4 0.0203(16) 0.0210(16) 0.0295(18) -0.0019(13) 0.0087(14) 0.0015(13) O5 0.0170(15) 0.0221(16) 0.0229(16) 0.0028(12) 0.0075(12) 0.0061(12) O6 0.0184(15) 0.0302(18) 0.0290(18) 0.0053(14) 0.0079(13) 0.0091(14) O7 0.059(3) 0.059(3) 0.075(4) 0.027(3) 0.008(3) 0.024(3) O8 0.032(2) 0.046(2) 0.036(2) 0.0089(18) 0.0086(17) 0.0025(18) O9 0.034(2) 0.036(2) 0.047(2) -0.0019(18) 0.0094(18) 0.0142(18) O10 0.035(2) 0.041(2) 0.056(3) 0.001(2) 0.010(2) 0.0023(19) O12 0.026(2) 0.066(3) 0.050(3) 0.003(2) 0.0043(19) 0.015(2) O13 0.035(2) 0.072(3) 0.029(2) 0.002(2) 0.0036(17) 0.018(2) O14 0.034(2) 0.069(3) 0.048(3) 0.007(2) 0.005(2) 0.017(2) Ta1 0.01744(9) 0.02049(10) 0.02451(11) 0.00091(7) 0.00587(7) 0.00289(7) Ta2 0.01702(9) 0.01926(10) 0.02568(11) 0.00121(7) 0.00716(7) 0.00435(7) O11 0.062(3) 0.104(5) 0.053(3) 0.041(3) 0.033(3) 0.038(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 N1 1.369(6) . ? C1 Ta2 1.903(5) . ? C1 Ta1 2.085(4) . ? C2 N1 1.483(7) . ? C2 C4 1.513(8) . ? C2 C5 1.521(8) . ? C2 C3 1.532(8) . ? C6 O1 1.355(6) . ? C6 C7 1.401(8) . ? C6 C11 1.413(8) . ? C7 C8 1.397(8) . ? C7 C26 1.543(9) . ? C8 C9 1.400(10) . ? C9 C10 1.375(9) . ? C9 C30 1.505(8) . ? C10 C11 1.404(7) . ? C11 C12 1.533(8) . ? C12 C14 1.500(7) . ? C13 O2 1.386(5) . ? C13 C14 1.399(7) . ? C13 C18 1.404(6) . ? C13 Ta1 2.480(5) . ? C14 C15 1.390(7) . ? C15 C16 1.399(7) . ? C16 C17 1.393(7) . ? C16 C31 1.531(7) . ? C17 C18 1.407(7) . ? C18 C19 1.506(7) . ? C18 Ta1 2.582(5) . ? C19 C21 1.490(6) . ? C19 Ta1 2.232(5) . ? C20 O3 1.370(6) . ? C20 C25 1.403(7) . ? C20 C21 1.405(7) . ? C21 C22 1.396(7) . ? C22 C23 1.396(7) . ? C23 C24 1.381(8) . ? C23 C39 1.506(7) . ? C24 C25 1.422(7) . ? C25 C35 1.532(8) . ? C26 C29 1.531(8) . ? C26 C27 1.532(9) . ? C26 C28 1.544(9) . ? C31 C32 1.509(9) . ? C31 C33 1.537(8) . ? C31 C34 1.545(9) . ? C35 C36 1.527(9) . ? C35 C37 1.535(9) . ? C35 C38 1.541(7) . ? C40 O4 1.365(5) . ? C40 C41 1.409(7) . ? C40 C45 1.418(7) . ? C41 C42 1.409(7) . ? C41 C60 1.533(7) . ? C42 C43 1.387(8) . ? C43 C44 1.377(8) . ? C43 C64 1.513(7) . ? C44 C45 1.391(7) . ? C45 C46 1.520(7) . ? C46 C48 1.506(7) . ? C47 O5 1.339(5) . ? C47 C48 1.392(6) . ? C47 C52 1.394(6) . ? C48 C49 1.381(7) . ? C49 C50 1.409(7) . ? C50 C51 1.394(7) . ? C50 C65 1.536(7) . ? C51 C52 1.396(7) . ? C52 C53 1.520(6) . ? C53 C55 1.510(7) . ? C54 O6 1.359(6) . ? C54 C55 1.404(7) . ? C54 C59 1.425(7) . ? C55 C56 1.393(7) . ? C56 C57 1.394(7) . ? C57 C58 1.386(8) . ? C57 C73 1.510(8) . ? C58 C59 1.403(7) . ? C59 C69 1.540(7) . ? C60 C61 1.532(9) . ? C60 C62 1.534(8) . ? C60 C63 1.540(8) . ? C65 C66 1.518(10) . ? C65 C67 1.525(8) . ? C65 C68 1.531(9) . ? C69 C70 1.535(7) . ? C69 C71 1.535(7) . ? C69 C72 1.553(7) . ? C74 O7 1.417(9) . ? C74 C75 1.504(11) . ? C75 C76 1.512(12) . ? C76 C77 1.486(11) . ? C77 O7 1.408(9) . ? C78 O8 1.430(7) . ? C78 C83 1.496(10) 2_656 ? C79 O8 1.407(7) . ? C79 C80 1.493(9) . ? C80 O9 1.422(7) . ? C81 O9 1.415(8) . ? C81 C82 1.486(10) . ? C82 O10 1.418(8) . ? C83 O10 1.419(8) . ? C83 C78 1.496(10) 2_656 ? C92 O12 1.417(9) . ? C92 C97 1.503(11) 2_655 ? C93 O12 1.422(8) . ? C93 C94 1.471(10) . ? C94 O13 1.416(8) . ? C95 O13 1.426(9) . ? C95 C96 1.482(10) . ? C96 O14 1.427(8) . ? C97 O14 1.409(8) . ? C97 C92 1.503(11) 2_655 ? N1 Ta1 1.991(4) . ? Na1 O7 2.329(5) 2_656 ? Na1 O7 2.329(5) . ? Na1 O9 2.670(4) 2_656 ? Na1 O9 2.670(4) . ? Na1 O10 2.778(4) 2_656 ? Na1 O10 2.778(4) . ? Na1 O8 2.785(4) . ? Na1 O8 2.785(4) 2_656 ? Na2 O11 2.288(5) . ? Na2 O11 2.288(5) 2_655 ? Na2 O12 2.708(4) . ? Na2 O12 2.708(4) 2_655 ? Na2 O13 2.768(4) . ? Na2 O13 2.768(4) 2_655 ? Na2 O14 2.817(5) . ? Na2 O14 2.817(5) 2_655 ? O1 Ta1 1.959(3) . ? O2 Ta2 2.074(3) . ? O2 Ta1 2.152(3) . ? O3 Ta1 2.037(3) . ? O4 Ta2 2.033(3) . ? O5 Ta2 1.930(3) . ? O6 Ta2 2.003(3) . ? Ta1 Ta2 2.9732(3) . ? O15 C98 1.39(2) . ? O15 C101 1.42(2) . ? C98 C99 1.57(2) . ? C99 C100 1.35(2) . ? C100 C101 1.45(2) . ? O16 C102 1.41(2) . ? O16 C105 1.46(2) . ? C102 C103 1.58(3) . ? C103 C104 1.33(3) . ? C104 C105 1.44(3) . ? O11 C87 1.370(11) . ? O11 C91 1.47(3) . ? O11 C88 1.48(3) . ? O11 C84 1.492(15) . ? C84 C85 1.61(2) . ? C85 C86 1.43(3) . ? C86 C87 1.545(16) . ? C88 C89 1.60(2) . ? C89 C90 1.40(3) . ? C90 C91 1.57(2) . ? 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 N1 C1 Ta2 162.7(4) . . ? N1 C1 Ta1 66.7(3) . . ? Ta2 C1 Ta1 96.3(2) . . ? N1 C2 C4 107.6(5) . . ? N1 C2 C5 109.2(5) . . ? C4 C2 C5 111.2(6) . . ? N1 C2 C3 107.4(4) . . ? C4 C2 C3 111.8(6) . . ? C5 C2 C3 109.5(5) . . ? O1 C6 C7 120.2(5) . . ? O1 C6 C11 119.0(5) . . ? C7 C6 C11 120.7(5) . . ? C8 C7 C6 117.7(6) . . ? C8 C7 C26 120.2(6) . . ? C6 C7 C26 122.0(5) . . ? C7 C8 C9 123.0(6) . . ? C10 C9 C8 117.9(5) . . ? C10 C9 C30 120.8(6) . . ? C8 C9 C30 121.3(6) . . ? C9 C10 C11 121.9(6) . . ? C10 C11 C6 118.8(6) . . ? C10 C11 C12 118.4(5) . . ? C6 C11 C12 122.8(5) . . ? C14 C12 C11 111.7(4) . . ? O2 C13 C14 119.6(4) . . ? O2 C13 C18 116.0(4) . . ? C14 C13 C18 122.8(4) . . ? O2 C13 Ta1 60.0(2) . . ? C14 C13 Ta1 120.0(4) . . ? C18 C13 Ta1 77.9(3) . . ? C15 C14 C13 117.2(5) . . ? C15 C14 C12 122.1(5) . . ? C13 C14 C12 119.5(4) . . ? C14 C15 C16 122.2(5) . . ? C17 C16 C15 118.5(5) . . ? C17 C16 C31 123.2(5) . . ? C15 C16 C31 118.2(5) . . ? C16 C17 C18 121.8(4) . . ? C13 C18 C17 116.9(4) . . ? C13 C18 C19 116.1(4) . . ? C17 C18 C19 125.0(4) . . ? C13 C18 Ta1 69.9(3) . . ? C17 C18 Ta1 130.5(4) . . ? C19 C18 Ta1 59.4(2) . . ? C21 C19 C18 111.9(4) . . ? C21 C19 Ta1 109.1(3) . . ? C18 C19 Ta1 85.0(3) . . ? O3 C20 C25 122.6(5) . . ? O3 C20 C21 116.3(4) . . ? C25 C20 C21 121.0(5) . . ? C22 C21 C20 120.0(5) . . ? C22 C21 C19 125.9(5) . . ? C20 C21 C19 114.1(4) . . ? C23 C22 C21 120.3(5) . . ? C24 C23 C22 118.0(5) . . ? C24 C23 C39 120.7(5) . . ? C22 C23 C39 121.3(5) . . ? C23 C24 C25 124.1(5) . . ? C20 C25 C24 115.6(5) . . ? C20 C25 C35 121.9(5) . . ? C24 C25 C35 122.5(5) . . ? C29 C26 C27 110.4(6) . . ? C29 C26 C7 110.2(5) . . ? C27 C26 C7 110.3(5) . . ? C29 C26 C28 106.3(5) . . ? C27 C26 C28 106.9(6) . . ? C7 C26 C28 112.6(5) . . ? C32 C31 C16 110.9(5) . . ? C32 C31 C33 108.9(5) . . ? C16 C31 C33 112.2(5) . . ? C32 C31 C34 108.8(5) . . ? C16 C31 C34 108.6(5) . . ? C33 C31 C34 107.4(5) . . ? C36 C35 C25 110.6(5) . . ? C36 C35 C37 110.3(5) . . ? C25 C35 C37 108.5(5) . . ? C36 C35 C38 108.0(5) . . ? C25 C35 C38 111.9(5) . . ? C37 C35 C38 107.4(5) . . ? O4 C40 C41 120.1(4) . . ? O4 C40 C45 120.3(4) . . ? C41 C40 C45 119.6(4) . . ? C42 C41 C40 117.7(5) . . ? C42 C41 C60 119.6(4) . . ? C40 C41 C60 122.6(4) . . ? C43 C42 C41 123.4(5) . . ? C44 C43 C42 117.3(5) . . ? C44 C43 C64 121.7(5) . . ? C42 C43 C64 121.0(5) . . ? C43 C44 C45 122.7(5) . . ? C44 C45 C40 119.3(5) . . ? C44 C45 C46 116.7(5) . . ? C40 C45 C46 124.0(4) . . ? C48 C46 C45 115.4(4) . . ? O5 C47 C48 119.5(4) . . ? O5 C47 C52 118.4(4) . . ? C48 C47 C52 121.9(4) . . ? C49 C48 C47 117.9(4) . . ? C49 C48 C46 123.3(4) . . ? C47 C48 C46 118.4(4) . . ? C48 C49 C50 122.4(5) . . ? C51 C50 C49 117.2(5) . . ? C51 C50 C65 123.1(4) . . ? C49 C50 C65 119.6(4) . . ? C50 C51 C52 122.2(5) . . ? C47 C52 C51 117.7(4) . . ? C47 C52 C53 118.3(4) . . ? C51 C52 C53 122.9(4) . . ? C55 C53 C52 120.6(4) . . ? O6 C54 C55 121.2(4) . . ? O6 C54 C59 119.4(5) . . ? C55 C54 C59 119.3(5) . . ? C56 C55 C54 119.7(5) . . ? C56 C55 C53 116.2(4) . . ? C54 C55 C53 123.6(4) . . ? C55 C56 C57 122.2(5) . . ? C58 C57 C56 117.4(5) . . ? C58 C57 C73 121.2(5) . . ? C56 C57 C73 121.4(5) . . ? C57 C58 C59 123.1(5) . . ? C58 C59 C54 118.0(5) . . ? C58 C59 C69 119.9(4) . . ? C54 C59 C69 121.8(5) . . ? C61 C60 C41 108.6(5) . . ? C61 C60 C62 107.2(5) . . ? C41 C60 C62 112.6(5) . . ? C61 C60 C63 110.0(5) . . ? C41 C60 C63 111.7(5) . . ? C62 C60 C63 106.7(5) . . ? C66 C65 C67 108.6(6) . . ? C66 C65 C68 109.6(6) . . ? C67 C65 C68 108.4(5) . . ? C66 C65 C50 109.4(5) . . ? C67 C65 C50 112.6(4) . . ? C68 C65 C50 108.2(5) . . ? C70 C69 C71 109.7(5) . . ? C70 C69 C59 108.1(4) . . ? C71 C69 C59 113.3(4) . . ? C70 C69 C72 107.2(4) . . ? C71 C69 C72 106.6(4) . . ? C59 C69 C72 111.7(4) . . ? O7 C74 C75 107.2(6) . . ? C74 C75 C76 102.6(7) . . ? C77 C76 C75 102.9(7) . . ? O7 C77 C76 105.4(7) . . ? O8 C78 C83 108.0(5) . 2_656 ? O8 C79 C80 107.9(5) . . ? O9 C80 C79 109.3(5) . . ? O9 C81 C82 109.5(6) . . ? O10 C82 C81 107.2(6) . . ? O10 C83 C78 108.2(5) . 2_656 ? O12 C92 C97 108.2(6) . 2_655 ? O12 C93 C94 109.3(5) . . ? O13 C94 C93 107.9(5) . . ? O13 C95 C96 109.0(6) . . ? O14 C96 C95 107.7(7) . . ? O14 C97 C92 107.3(7) . 2_655 ? C1 N1 C2 123.9(4) . . ? C1 N1 Ta1 74.1(3) . . ? C2 N1 Ta1 144.6(4) . . ? O7 Na1 O7 180.0(2) 2_656 . ? O7 Na1 O9 88.15(18) 2_656 2_656 ? O7 Na1 O9 91.85(18) . 2_656 ? O7 Na1 O9 91.85(18) 2_656 . ? O7 Na1 O9 88.15(18) . . ? O9 Na1 O9 180.000(1) 2_656 . ? O7 Na1 O10 92.93(17) 2_656 2_656 ? O7 Na1 O10 87.07(17) . 2_656 ? O9 Na1 O10 60.67(13) 2_656 2_656 ? O9 Na1 O10 119.33(13) . 2_656 ? O7 Na1 O10 87.07(17) 2_656 . ? O7 Na1 O10 92.93(17) . . ? O9 Na1 O10 119.33(13) 2_656 . ? O9 Na1 O10 60.67(13) . . ? O10 Na1 O10 180.000(1) 2_656 . ? O7 Na1 O8 83.46(17) 2_656 . ? O7 Na1 O8 96.54(17) . . ? O9 Na1 O8 118.20(13) 2_656 . ? O9 Na1 O8 61.80(13) . . ? O10 Na1 O8 58.82(13) 2_656 . ? O10 Na1 O8 121.18(13) . . ? O7 Na1 O8 96.54(17) 2_656 2_656 ? O7 Na1 O8 83.46(17) . 2_656 ? O9 Na1 O8 61.80(13) 2_656 2_656 ? O9 Na1 O8 118.20(13) . 2_656 ? O10 Na1 O8 121.18(13) 2_656 2_656 ? O10 Na1 O8 58.82(13) . 2_656 ? O8 Na1 O8 180.000(1) . 2_656 ? O11 Na2 O11 180.0(5) . 2_655 ? O11 Na2 O12 85.29(17) . . ? O11 Na2 O12 94.71(17) 2_655 . ? O11 Na2 O12 94.71(17) . 2_655 ? O11 Na2 O12 85.29(17) 2_655 2_655 ? O12 Na2 O12 180.0(3) . 2_655 ? O11 Na2 O13 95.21(18) . . ? O11 Na2 O13 84.79(18) 2_655 . ? O12 Na2 O13 61.19(15) . . ? O12 Na2 O13 118.81(15) 2_655 . ? O11 Na2 O13 84.79(18) . 2_655 ? O11 Na2 O13 95.21(18) 2_655 2_655 ? O12 Na2 O13 118.81(15) . 2_655 ? O12 Na2 O13 61.19(15) 2_655 2_655 ? O13 Na2 O13 180.0(3) . 2_655 ? O11 Na2 O14 88.95(19) . . ? O11 Na2 O14 91.05(19) 2_655 . ? O12 Na2 O14 119.93(14) . . ? O12 Na2 O14 60.07(14) 2_655 . ? O13 Na2 O14 59.95(13) . . ? O13 Na2 O14 120.05(13) 2_655 . ? O11 Na2 O14 91.05(19) . 2_655 ? O11 Na2 O14 88.95(19) 2_655 2_655 ? O12 Na2 O14 60.07(14) . 2_655 ? O12 Na2 O14 119.93(14) 2_655 2_655 ? O13 Na2 O14 120.05(13) . 2_655 ? O13 Na2 O14 59.95(13) 2_655 2_655 ? O14 Na2 O14 180.0(2) . 2_655 ? C6 O1 Ta1 164.5(3) . . ? C13 O2 Ta2 163.9(3) . . ? C13 O2 Ta1 86.1(3) . . ? Ta2 O2 Ta1 89.40(12) . . ? C20 O3 Ta1 120.1(3) . . ? C40 O4 Ta2 130.8(3) . . ? C47 O5 Ta2 129.6(3) . . ? C54 O6 Ta2 135.1(3) . . ? C77 O7 C74 109.9(6) . . ? C77 O7 Na1 124.9(5) . . ? C74 O7 Na1 125.1(4) . . ? C79 O8 C78 110.0(5) . . ? C79 O8 Na1 113.1(3) . . ? C78 O8 Na1 116.1(4) . . ? C81 O9 C80 110.8(5) . . ? C81 O9 Na1 118.0(4) . . ? C80 O9 Na1 114.6(3) . . ? C82 O10 C83 111.7(5) . . ? C82 O10 Na1 114.0(4) . . ? C83 O10 Na1 119.9(4) . . ? C92 O12 C93 111.9(5) . . ? C92 O12 Na2 117.5(4) . . ? C93 O12 Na2 115.5(4) . . ? C94 O13 C95 112.1(5) . . ? C94 O13 Na2 112.9(4) . . ? C95 O13 Na2 116.0(4) . . ? C97 O14 C96 111.7(6) . . ? C97 O14 Na2 114.1(4) . . ? C96 O14 Na2 114.3(4) . . ? O1 Ta1 N1 108.39(17) . . ? O1 Ta1 O3 94.61(14) . . ? N1 Ta1 O3 95.39(16) . . ? O1 Ta1 C1 111.41(17) . . ? N1 Ta1 C1 39.18(18) . . ? O3 Ta1 C1 132.07(17) . . ? O1 Ta1 O2 87.95(14) . . ? N1 Ta1 O2 122.71(15) . . ? O3 Ta1 O2 138.84(14) . . ? C1 Ta1 O2 83.55(16) . . ? O1 Ta1 C19 138.96(17) . . ? N1 Ta1 C19 112.19(18) . . ? O3 Ta1 C19 75.98(16) . . ? C1 Ta1 C19 103.80(18) . . ? O2 Ta1 C19 75.48(15) . . ? O1 Ta1 C13 82.34(16) . . ? N1 Ta1 C13 155.61(17) . . ? O3 Ta1 C13 105.73(15) . . ? C1 Ta1 C13 116.77(18) . . ? O2 Ta1 C13 33.89(13) . . ? C19 Ta1 C13 62.94(17) . . ? O1 Ta1 C18 103.98(15) . . ? N1 Ta1 C18 147.59(17) . . ? O3 Ta1 C18 80.54(15) . . ? C1 Ta1 C18 126.94(18) . . ? O2 Ta1 C18 59.15(14) . . ? C19 Ta1 C18 35.52(16) . . ? C13 Ta1 C18 32.12(14) . . ? O1 Ta1 Ta2 106.40(10) . . ? N1 Ta1 Ta2 78.64(12) . . ? O3 Ta1 Ta2 158.99(10) . . ? C1 Ta1 Ta2 39.50(14) . . ? O2 Ta1 Ta2 44.23(8) . . ? C19 Ta1 Ta2 87.55(13) . . ? C13 Ta1 Ta2 77.29(11) . . ? C18 Ta1 Ta2 93.68(11) . . ? C1 Ta2 O5 101.10(16) . . ? C1 Ta2 O6 108.48(17) . . ? O5 Ta2 O6 85.61(13) . . ? C1 Ta2 O4 110.78(17) . . ? O5 Ta2 O4 84.03(13) . . ? O6 Ta2 O4 140.61(14) . . ? C1 Ta2 O2 90.36(16) . . ? O5 Ta2 O2 168.09(13) . . ? O6 Ta2 O2 93.88(13) . . ? O4 Ta2 O2 88.91(13) . . ? C1 Ta2 Ta1 44.20(13) . . ? O5 Ta2 Ta1 145.27(10) . . ? O6 Ta2 Ta1 102.62(10) . . ? O4 Ta2 Ta1 107.41(10) . . ? O2 Ta2 Ta1 46.37(9) . . ? C98 O15 C101 111.1(17) . . ? O15 C98 C99 104.5(18) . . ? C100 C99 C98 102.1(19) . . ? C99 C100 C101 114(2) . . ? O15 C101 C100 103.4(18) . . ? C102 O16 C105 106(2) . . ? O16 C102 C103 104(2) . . ? C104 C103 C102 104(2) . . ? C103 C104 C105 110(2) . . ? C104 C105 O16 101(2) . . ? C87 O11 C88 79.5(12) . . ? C91 O11 C88 103.4(15) . . ? C87 O11 C84 108.2(8) . . ? C91 O11 C84 90.5(13) . . ? C88 O11 C84 68.6(12) . . ? C87 O11 Na2 127.5(6) . . ? C91 O11 Na2 128.7(11) . . ? C88 O11 Na2 123.1(10) . . ? C84 O11 Na2 123.9(6) . . ? O11 C84 C85 100.7(11) . . ? C86 C85 C84 107.8(14) . . ? C85 C86 C87 104.9(12) . . ? O11 C87 C86 107.8(9) . . ? O11 C88 C89 95.5(15) . . ? C90 C89 C88 104.7(18) . . ? C89 C90 C91 107(2) . . ? O11 C91 C90 100.4(18) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C6 C7 C8 -177.3(5) . . . . ? C11 C6 C7 C8 -2.0(8) . . . . ? O1 C6 C7 C26 0.0(8) . . . . ? C11 C6 C7 C26 175.3(5) . . . . ? C6 C7 C8 C9 -0.1(9) . . . . ? C26 C7 C8 C9 -177.4(5) . . . . ? C7 C8 C9 C10 1.3(9) . . . . ? C7 C8 C9 C30 178.9(6) . . . . ? C8 C9 C10 C11 -0.4(9) . . . . ? C30 C9 C10 C11 -178.0(6) . . . . ? C9 C10 C11 C6 -1.6(8) . . . . ? C9 C10 C11 C12 175.4(5) . . . . ? O1 C6 C11 C10 178.2(4) . . . . ? C7 C6 C11 C10 2.8(8) . . . . ? O1 C6 C11 C12 1.3(7) . . . . ? C7 C6 C11 C12 -174.1(5) . . . . ? C10 C11 C12 C14 122.9(5) . . . . ? C6 C11 C12 C14 -60.1(6) . . . . ? O2 C13 C14 C15 174.5(5) . . . . ? C18 C13 C14 C15 9.3(8) . . . . ? Ta1 C13 C14 C15 104.2(5) . . . . ? O2 C13 C14 C12 6.8(7) . . . . ? C18 C13 C14 C12 -158.4(5) . . . . ? Ta1 C13 C14 C12 -63.5(6) . . . . ? C11 C12 C14 C15 -63.9(7) . . . . ? C11 C12 C14 C13 103.2(6) . . . . ? C13 C14 C15 C16 -4.4(8) . . . . ? C12 C14 C15 C16 163.0(5) . . . . ? C14 C15 C16 C17 -1.4(8) . . . . ? C14 C15 C16 C31 -177.6(5) . . . . ? C15 C16 C17 C18 2.6(8) . . . . ? C31 C16 C17 C18 178.6(5) . . . . ? O2 C13 C18 C17 -173.8(4) . . . . ? C14 C13 C18 C17 -8.2(8) . . . . ? Ta1 C13 C18 C17 -126.2(4) . . . . ? O2 C13 C18 C19 -9.1(6) . . . . ? C14 C13 C18 C19 156.6(5) . . . . ? Ta1 C13 C18 C19 38.6(4) . . . . ? O2 C13 C18 Ta1 -47.7(3) . . . . ? C14 C13 C18 Ta1 118.0(5) . . . . ? C16 C17 C18 C13 2.0(8) . . . . ? C16 C17 C18 C19 -161.3(5) . . . . ? C16 C17 C18 Ta1 -83.9(6) . . . . ? C13 C18 C19 C21 -151.5(4) . . . . ? C17 C18 C19 C21 11.9(7) . . . . ? Ta1 C18 C19 C21 -108.6(4) . . . . ? C13 C18 C19 Ta1 -42.9(4) . . . . ? C17 C18 C19 Ta1 120.5(5) . . . . ? O3 C20 C21 C22 -172.6(4) . . . . ? C25 C20 C21 C22 11.1(8) . . . . ? O3 C20 C21 C19 9.4(7) . . . . ? C25 C20 C21 C19 -166.9(5) . . . . ? C18 C19 C21 C22 -105.6(6) . . . . ? Ta1 C19 C21 C22 162.0(4) . . . . ? C18 C19 C21 C20 72.1(6) . . . . ? Ta1 C19 C21 C20 -20.2(5) . . . . ? C20 C21 C22 C23 -3.6(8) . . . . ? C19 C21 C22 C23 174.1(5) . . . . ? C21 C22 C23 C24 -4.5(8) . . . . ? C21 C22 C23 C39 175.7(5) . . . . ? C22 C23 C24 C25 5.7(8) . . . . ? C39 C23 C24 C25 -174.5(5) . . . . ? O3 C20 C25 C24 174.2(5) . . . . ? C21 C20 C25 C24 -9.7(7) . . . . ? O3 C20 C25 C35 -7.7(8) . . . . ? C21 C20 C25 C35 168.4(5) . . . . ? C23 C24 C25 C20 1.4(8) . . . . ? C23 C24 C25 C35 -176.7(5) . . . . ? C8 C7 C26 C29 -120.1(6) . . . . ? C6 C7 C26 C29 62.7(7) . . . . ? C8 C7 C26 C27 117.7(6) . . . . ? C6 C7 C26 C27 -59.5(7) . . . . ? C8 C7 C26 C28 -1.7(8) . . . . ? C6 C7 C26 C28 -178.9(5) . . . . ? C17 C16 C31 C32 125.6(6) . . . . ? C15 C16 C31 C32 -58.4(7) . . . . ? C17 C16 C31 C33 3.5(8) . . . . ? C15 C16 C31 C33 179.6(6) . . . . ? C17 C16 C31 C34 -115.0(6) . . . . ? C15 C16 C31 C34 61.0(7) . . . . ? C20 C25 C35 C36 65.5(7) . . . . ? C24 C25 C35 C36 -116.5(6) . . . . ? C20 C25 C35 C37 -55.7(7) . . . . ? C24 C25 C35 C37 122.3(6) . . . . ? C20 C25 C35 C38 -174.0(5) . . . . ? C24 C25 C35 C38 4.0(8) . . . . ? O4 C40 C41 C42 -177.7(4) . . . . ? C45 C40 C41 C42 -0.1(7) . . . . ? O4 C40 C41 C60 1.9(7) . . . . ? C45 C40 C41 C60 179.6(5) . . . . ? C40 C41 C42 C43 -0.6(8) . . . . ? C60 C41 C42 C43 179.7(5) . . . . ? C41 C42 C43 C44 1.0(8) . . . . ? C41 C42 C43 C64 -176.5(5) . . . . ? C42 C43 C44 C45 -0.8(8) . . . . ? C64 C43 C44 C45 176.7(5) . . . . ? C43 C44 C45 C40 0.2(8) . . . . ? C43 C44 C45 C46 178.7(5) . . . . ? O4 C40 C45 C44 177.9(4) . . . . ? C41 C40 C45 C44 0.2(7) . . . . ? O4 C40 C45 C46 -0.5(7) . . . . ? C41 C40 C45 C46 -178.1(4) . . . . ? C44 C45 C46 C48 81.1(6) . . . . ? C40 C45 C46 C48 -100.5(6) . . . . ? O5 C47 C48 C49 175.2(4) . . . . ? C52 C47 C48 C49 -9.2(7) . . . . ? O5 C47 C48 C46 -12.3(7) . . . . ? C52 C47 C48 C46 163.3(4) . . . . ? C45 C46 C48 C49 -125.6(5) . . . . ? C45 C46 C48 C47 62.3(6) . . . . ? C47 C48 C49 C50 2.5(8) . . . . ? C46 C48 C49 C50 -169.7(5) . . . . ? C48 C49 C50 C51 3.4(8) . . . . ? C48 C49 C50 C65 -178.3(5) . . . . ? C49 C50 C51 C52 -2.9(8) . . . . ? C65 C50 C51 C52 178.9(5) . . . . ? O5 C47 C52 C51 -174.7(4) . . . . ? C48 C47 C52 C51 9.7(7) . . . . ? O5 C47 C52 C53 17.1(6) . . . . ? C48 C47 C52 C53 -158.6(4) . . . . ? C50 C51 C52 C47 -3.4(7) . . . . ? C50 C51 C52 C53 164.3(5) . . . . ? C47 C52 C53 C55 -61.0(6) . . . . ? C51 C52 C53 C55 131.3(5) . . . . ? O6 C54 C55 C56 177.5(4) . . . . ? C59 C54 C55 C56 -5.1(7) . . . . ? O6 C54 C55 C53 -11.5(7) . . . . ? C59 C54 C55 C53 165.9(4) . . . . ? C52 C53 C55 C56 -86.2(6) . . . . ? C52 C53 C55 C54 102.6(6) . . . . ? C54 C55 C56 C57 0.5(7) . . . . ? C53 C55 C56 C57 -171.2(5) . . . . ? C55 C56 C57 C58 3.4(8) . . . . ? C55 C56 C57 C73 -179.7(5) . . . . ? C56 C57 C58 C59 -2.7(8) . . . . ? C73 C57 C58 C59 -179.6(6) . . . . ? C57 C58 C59 C54 -1.8(8) . . . . ? C57 C58 C59 C69 173.1(5) . . . . ? O6 C54 C59 C58 -176.9(4) . . . . ? C55 C54 C59 C58 5.7(7) . . . . ? O6 C54 C59 C69 8.3(7) . . . . ? C55 C54 C59 C69 -169.1(4) . . . . ? C42 C41 C60 C61 108.6(5) . . . . ? C40 C41 C60 C61 -71.0(6) . . . . ? C42 C41 C60 C62 -9.9(8) . . . . ? C40 C41 C60 C62 170.5(6) . . . . ? C42 C41 C60 C63 -130.0(5) . . . . ? C40 C41 C60 C63 50.4(7) . . . . ? C51 C50 C65 C66 120.7(7) . . . . ? C49 C50 C65 C66 -57.5(7) . . . . ? C51 C50 C65 C67 -0.2(8) . . . . ? C49 C50 C65 C67 -178.4(5) . . . . ? C51 C50 C65 C68 -119.9(6) . . . . ? C49 C50 C65 C68 61.9(7) . . . . ? C58 C59 C69 C70 -108.8(5) . . . . ? C54 C59 C69 C70 65.9(6) . . . . ? C58 C59 C69 C71 129.3(5) . . . . ? C54 C59 C69 C71 -56.0(6) . . . . ? C58 C59 C69 C72 8.9(6) . . . . ? C54 C59 C69 C72 -176.4(4) . . . . ? O7 C74 C75 C76 -18.5(9) . . . . ? C74 C75 C76 C77 31.6(10) . . . . ? C75 C76 C77 O7 -34.2(10) . . . . ? O8 C79 C80 O9 65.8(6) . . . . ? O9 C81 C82 O10 -62.3(9) . . . . ? O12 C93 C94 O13 -65.5(7) . . . . ? O13 C95 C96 O14 65.2(7) . . . . ? Ta2 C1 N1 C2 -135.2(11) . . . . ? Ta1 C1 N1 C2 -146.1(5) . . . . ? Ta2 C1 N1 Ta1 10.9(12) . . . . ? C4 C2 N1 C1 -173.1(6) . . . . ? C5 C2 N1 C1 66.0(7) . . . . ? C3 C2 N1 C1 -52.6(7) . . . . ? C4 C2 N1 Ta1 74.7(8) . . . . ? C5 C2 N1 Ta1 -46.2(8) . . . . ? C3 C2 N1 Ta1 -164.8(5) . . . . ? C7 C6 O1 Ta1 -142.7(11) . . . . ? C11 C6 O1 Ta1 41.8(15) . . . . ? C14 C13 O2 Ta2 176.2(8) . . . . ? C18 C13 O2 Ta2 -17.6(14) . . . . ? Ta1 C13 O2 Ta2 -74.2(11) . . . . ? C14 C13 O2 Ta1 -109.6(4) . . . . ? C18 C13 O2 Ta1 56.6(4) . . . . ? C25 C20 O3 Ta1 -175.5(4) . . . . ? C21 C20 O3 Ta1 8.3(6) . . . . ? C41 C40 O4 Ta2 -119.9(4) . . . . ? C45 C40 O4 Ta2 62.5(6) . . . . ? C48 C47 O5 Ta2 83.8(5) . . . . ? C52 C47 O5 Ta2 -91.9(5) . . . . ? C55 C54 O6 Ta2 -56.9(6) . . . . ? C59 C54 O6 Ta2 125.8(4) . . . . ? C76 C77 O7 C74 23.4(10) . . . . ? C76 C77 O7 Na1 -153.2(6) . . . . ? C75 C74 O7 C77 -2.7(10) . . . . ? C75 C74 O7 Na1 174.0(5) . . . . ? O9 Na1 O7 C77 -99.4(7) . . . . ? O10 Na1 O7 C77 -159.9(7) . . . . ? O8 Na1 O7 C77 -38.1(7) . . . . ? O9 Na1 O7 C74 84.4(6) . . . . ? O10 Na1 O7 C74 23.9(6) . . . . ? O8 Na1 O7 C74 145.8(6) . . . . ? C80 C79 O8 C78 -178.1(5) . . . . ? C80 C79 O8 Na1 -46.4(6) . . . . ? O7 Na1 O8 C79 -68.8(4) . . . . ? O9 Na1 O8 C79 15.6(4) . . . . ? O10 Na1 O8 C79 28.6(4) . . . . ? O7 Na1 O8 C78 59.8(4) . . . . ? O9 Na1 O8 C78 144.1(4) . . . . ? O10 Na1 O8 C78 157.2(4) . . . . ? C82 C81 O9 C80 -179.1(6) . . . . ? C82 C81 O9 Na1 46.0(8) . . . . ? C79 C80 O9 C81 171.7(6) . . . . ? C79 C80 O9 Na1 -51.8(6) . . . . ? O7 Na1 O9 C81 -109.0(5) . . . . ? O10 Na1 O9 C81 -14.6(5) . . . . ? O8 Na1 O9 C81 152.6(5) . . . . ? O7 Na1 O9 C80 117.8(4) . . . . ? O10 Na1 O9 C80 -147.8(4) . . . . ? O8 Na1 O9 C80 19.3(4) . . . . ? C81 C82 O10 C83 -170.9(6) . . . . ? C81 C82 O10 Na1 49.2(7) . . . . ? O7 Na1 O10 C82 66.6(5) . . . . ? O9 Na1 O10 C82 -19.6(5) . . . . ? O8 Na1 O10 C82 -32.9(5) . . . . ? O7 Na1 O10 C83 -69.7(5) . . . . ? O9 Na1 O10 C83 -156.0(5) . . . . ? O8 Na1 O10 C83 -169.2(4) . . . . ? C94 C93 O12 C92 -175.2(6) . . . . ? C94 C93 O12 Na2 46.8(7) . . . . ? O11 Na2 O12 C92 111.3(5) . . . . ? O13 Na2 O12 C92 -150.1(5) . . . . ? O14 Na2 O12 C92 -162.7(5) . . . . ? O11 Na2 O12 C93 -113.1(5) . . . . ? O13 Na2 O12 C93 -14.5(4) . . . . ? O14 Na2 O12 C93 -27.0(5) . . . . ? C93 C94 O13 C95 -175.5(6) . . . . ? C93 C94 O13 Na2 51.3(6) . . . . ? C96 C95 O13 C94 179.8(6) . . . . ? C96 C95 O13 Na2 -48.5(7) . . . . ? O11 Na2 O13 C94 61.7(4) . . . . ? O12 Na2 O13 C94 -20.0(4) . . . . ? O14 Na2 O13 C94 147.5(4) . . . . ? O11 Na2 O13 C95 -69.6(5) . . . . ? O12 Na2 O13 C95 -151.3(5) . . . . ? O14 Na2 O13 C95 16.2(4) . . . . ? C95 C96 O14 C97 178.5(6) . . . . ? C95 C96 O14 Na2 -50.1(7) . . . . ? O11 Na2 O14 C97 -114.4(5) . . . . ? O12 Na2 O14 C97 161.6(5) . . . . ? O13 Na2 O14 C97 149.0(5) . . . . ? O11 Na2 O14 C96 115.4(5) . . . . ? O12 Na2 O14 C96 31.4(5) . . . . ? O13 Na2 O14 C96 18.7(4) . . . . ? C6 O1 Ta1 N1 179.0(13) . . . . ? C6 O1 Ta1 O3 81.8(13) . . . . ? C6 O1 Ta1 C1 -139.3(13) . . . . ? C6 O1 Ta1 O2 -57.1(13) . . . . ? C6 O1 Ta1 C19 7.9(14) . . . . ? C6 O1 Ta1 C13 -23.5(13) . . . . ? C6 O1 Ta1 C18 0.4(13) . . . . ? C6 O1 Ta1 Ta2 -97.8(13) . . . . ? C1 N1 Ta1 O1 101.6(3) . . . . ? C2 N1 Ta1 O1 -131.4(6) . . . . ? C1 N1 Ta1 O3 -161.7(3) . . . . ? C2 N1 Ta1 O3 -34.7(6) . . . . ? C2 N1 Ta1 C1 127.0(7) . . . . ? C1 N1 Ta1 O2 1.9(3) . . . . ? C2 N1 Ta1 O2 128.9(6) . . . . ? C1 N1 Ta1 C19 -84.7(3) . . . . ? C2 N1 Ta1 C19 42.3(6) . . . . ? C1 N1 Ta1 C13 -11.6(5) . . . . ? C2 N1 Ta1 C13 115.5(6) . . . . ? C1 N1 Ta1 C18 -80.9(4) . . . . ? C2 N1 Ta1 C18 46.1(8) . . . . ? C1 N1 Ta1 Ta2 -2.1(2) . . . . ? C2 N1 Ta1 Ta2 124.9(6) . . . . ? C20 O3 Ta1 O1 -154.6(4) . . . . ? C20 O3 Ta1 N1 96.4(4) . . . . ? C20 O3 Ta1 C1 80.9(4) . . . . ? C20 O3 Ta1 O2 -62.4(4) . . . . ? C20 O3 Ta1 C19 -15.1(4) . . . . ? C20 O3 Ta1 C13 -71.3(4) . . . . ? C20 O3 Ta1 C18 -51.1(4) . . . . ? C20 O3 Ta1 Ta2 24.2(6) . . . . ? N1 C1 Ta1 O1 -93.2(3) . . . . ? Ta2 C1 Ta1 O1 90.1(2) . . . . ? Ta2 C1 Ta1 N1 -176.8(4) . . . . ? N1 C1 Ta1 O3 24.9(4) . . . . ? Ta2 C1 Ta1 O3 -151.89(16) . . . . ? N1 C1 Ta1 O2 -178.4(3) . . . . ? Ta2 C1 Ta1 O2 4.83(16) . . . . ? N1 C1 Ta1 C19 108.3(3) . . . . ? Ta2 C1 Ta1 C19 -68.5(2) . . . . ? N1 C1 Ta1 C13 174.7(3) . . . . ? Ta2 C1 Ta1 C13 -2.1(3) . . . . ? N1 C1 Ta1 C18 138.5(3) . . . . ? Ta2 C1 Ta1 C18 -38.2(3) . . . . ? N1 C1 Ta1 Ta2 176.8(4) . . . . ? C13 O2 Ta1 O1 79.3(3) . . . . ? Ta2 O2 Ta1 O1 -116.22(14) . . . . ? C13 O2 Ta1 N1 -170.1(3) . . . . ? Ta2 O2 Ta1 N1 -5.6(2) . . . . ? C13 O2 Ta1 O3 -15.4(3) . . . . ? Ta2 O2 Ta1 O3 149.12(16) . . . . ? C13 O2 Ta1 C1 -168.9(3) . . . . ? Ta2 O2 Ta1 C1 -4.40(15) . . . . ? C13 O2 Ta1 C19 -62.8(3) . . . . ? Ta2 O2 Ta1 C19 101.70(17) . . . . ? Ta2 O2 Ta1 C13 164.5(3) . . . . ? C13 O2 Ta1 C18 -28.4(3) . . . . ? Ta2 O2 Ta1 C18 136.14(19) . . . . ? C13 O2 Ta1 Ta2 -164.5(3) . . . . ? C21 C19 Ta1 O1 98.9(4) . . . . ? C18 C19 Ta1 O1 -12.6(4) . . . . ? C21 C19 Ta1 N1 -72.0(4) . . . . ? C18 C19 Ta1 N1 176.5(3) . . . . ? C21 C19 Ta1 O3 18.2(3) . . . . ? C18 C19 Ta1 O3 -93.3(3) . . . . ? C21 C19 Ta1 C1 -112.4(3) . . . . ? C18 C19 Ta1 C1 136.1(3) . . . . ? C21 C19 Ta1 O2 168.2(4) . . . . ? C18 C19 Ta1 O2 56.7(3) . . . . ? C21 C19 Ta1 C13 134.3(4) . . . . ? C18 C19 Ta1 C13 22.9(3) . . . . ? C21 C19 Ta1 C18 111.5(4) . . . . ? C21 C19 Ta1 Ta2 -148.7(3) . . . . ? C18 C19 Ta1 Ta2 99.8(3) . . . . ? O2 C13 Ta1 O1 -97.8(3) . . . . ? C14 C13 Ta1 O1 11.2(4) . . . . ? C18 C13 Ta1 O1 132.3(3) . . . . ? O2 C13 Ta1 N1 20.5(5) . . . . ? C14 C13 Ta1 N1 129.5(4) . . . . ? C18 C13 Ta1 N1 -109.4(4) . . . . ? O2 C13 Ta1 O3 169.6(2) . . . . ? C14 C13 Ta1 O3 -81.4(4) . . . . ? C18 C13 Ta1 O3 39.6(3) . . . . ? O2 C13 Ta1 C1 12.4(3) . . . . ? C14 C13 Ta1 C1 121.4(4) . . . . ? C18 C13 Ta1 C1 -117.5(3) . . . . ? C14 C13 Ta1 O2 109.0(5) . . . . ? C18 C13 Ta1 O2 -129.9(4) . . . . ? O2 C13 Ta1 C19 104.8(3) . . . . ? C14 C13 Ta1 C19 -146.2(4) . . . . ? C18 C13 Ta1 C19 -25.1(3) . . . . ? O2 C13 Ta1 C18 129.9(4) . . . . ? C14 C13 Ta1 C18 -121.1(5) . . . . ? O2 C13 Ta1 Ta2 11.0(2) . . . . ? C14 C13 Ta1 Ta2 120.0(4) . . . . ? C18 C13 Ta1 Ta2 -118.9(3) . . . . ? C13 C18 Ta1 O1 -49.1(3) . . . . ? C17 C18 Ta1 O1 59.8(5) . . . . ? C19 C18 Ta1 O1 171.5(3) . . . . ? C13 C18 Ta1 N1 133.4(3) . . . . ? C17 C18 Ta1 N1 -117.8(5) . . . . ? C19 C18 Ta1 N1 -6.0(5) . . . . ? C13 C18 Ta1 O3 -141.5(3) . . . . ? C17 C18 Ta1 O3 -32.7(4) . . . . ? C19 C18 Ta1 O3 79.1(3) . . . . ? C13 C18 Ta1 C1 82.1(3) . . . . ? C17 C18 Ta1 C1 -169.1(4) . . . . ? C19 C18 Ta1 C1 -57.3(3) . . . . ? C13 C18 Ta1 O2 29.9(3) . . . . ? C17 C18 Ta1 O2 138.7(5) . . . . ? C19 C18 Ta1 O2 -109.5(3) . . . . ? C13 C18 Ta1 C19 139.4(4) . . . . ? C17 C18 Ta1 C19 -111.8(6) . . . . ? C17 C18 Ta1 C13 108.8(6) . . . . ? C19 C18 Ta1 C13 -139.4(4) . . . . ? C13 C18 Ta1 Ta2 58.9(3) . . . . ? C17 C18 Ta1 Ta2 167.7(4) . . . . ? C19 C18 Ta1 Ta2 -80.6(3) . . . . ? N1 C1 Ta2 O5 168.2(12) . . . . ? Ta1 C1 Ta2 O5 178.28(15) . . . . ? N1 C1 Ta2 O6 79.2(13) . . . . ? Ta1 C1 Ta2 O6 89.23(18) . . . . ? N1 C1 Ta2 O4 -104.0(13) . . . . ? Ta1 C1 Ta2 O4 -93.95(18) . . . . ? N1 C1 Ta2 O2 -15.0(13) . . . . ? Ta1 C1 Ta2 O2 -4.98(17) . . . . ? N1 C1 Ta2 Ta1 -10.1(11) . . . . ? C47 O5 Ta2 C1 -0.4(4) . . . . ? C47 O5 Ta2 O6 107.6(4) . . . . ? C47 O5 Ta2 O4 -110.4(4) . . . . ? C47 O5 Ta2 O2 -164.4(6) . . . . ? C47 O5 Ta2 Ta1 1.7(5) . . . . ? C54 O6 Ta2 C1 112.3(4) . . . . ? C54 O6 Ta2 O5 12.0(4) . . . . ? C54 O6 Ta2 O4 -63.0(5) . . . . ? C54 O6 Ta2 O2 -156.0(4) . . . . ? C54 O6 Ta2 Ta1 157.9(4) . . . . ? C40 O4 Ta2 C1 -105.9(4) . . . . ? C40 O4 Ta2 O5 -6.3(4) . . . . ? C40 O4 Ta2 O6 69.3(5) . . . . ? C40 O4 Ta2 O2 164.1(4) . . . . ? C40 O4 Ta2 Ta1 -152.7(4) . . . . ? C13 O2 Ta2 C1 78.6(11) . . . . ? Ta1 O2 Ta2 C1 4.80(16) . . . . ? C13 O2 Ta2 O5 -117.1(11) . . . . ? Ta1 O2 Ta2 O5 169.1(6) . . . . ? C13 O2 Ta2 O6 -30.0(11) . . . . ? Ta1 O2 Ta2 O6 -103.76(13) . . . . ? C13 O2 Ta2 O4 -170.6(11) . . . . ? Ta1 O2 Ta2 O4 115.57(14) . . . . ? C13 O2 Ta2 Ta1 73.8(11) . . . . ? O1 Ta1 Ta2 C1 -104.0(2) . . . . ? N1 Ta1 Ta2 C1 2.1(2) . . . . ? O3 Ta1 Ta2 C1 77.3(4) . . . . ? O2 Ta1 Ta2 C1 -173.1(2) . . . . ? C19 Ta1 Ta2 C1 115.3(2) . . . . ? C13 Ta1 Ta2 C1 178.1(2) . . . . ? C18 Ta1 Ta2 C1 150.3(2) . . . . ? O1 Ta1 Ta2 O5 -106.9(2) . . . . ? N1 Ta1 Ta2 O5 -0.9(2) . . . . ? O3 Ta1 Ta2 O5 74.3(3) . . . . ? C1 Ta1 Ta2 O5 -3.0(3) . . . . ? O2 Ta1 Ta2 O5 -176.1(2) . . . . ? C19 Ta1 Ta2 O5 112.3(2) . . . . ? C13 Ta1 Ta2 O5 175.1(2) . . . . ? C18 Ta1 Ta2 O5 147.3(2) . . . . ? O1 Ta1 Ta2 O6 152.40(15) . . . . ? N1 Ta1 Ta2 O6 -101.55(16) . . . . ? O3 Ta1 Ta2 O6 -26.4(3) . . . . ? C1 Ta1 Ta2 O6 -103.6(2) . . . . ? O2 Ta1 Ta2 O6 83.25(16) . . . . ? C19 Ta1 Ta2 O6 11.66(16) . . . . ? C13 Ta1 Ta2 O6 74.46(15) . . . . ? C18 Ta1 Ta2 O6 46.66(15) . . . . ? O1 Ta1 Ta2 O4 -1.79(15) . . . . ? N1 Ta1 Ta2 O4 104.26(16) . . . . ? O3 Ta1 Ta2 O4 179.4(3) . . . . ? C1 Ta1 Ta2 O4 102.2(2) . . . . ? O2 Ta1 Ta2 O4 -70.94(17) . . . . ? C19 Ta1 Ta2 O4 -142.53(16) . . . . ? C13 Ta1 Ta2 O4 -79.73(15) . . . . ? C18 Ta1 Ta2 O4 -107.53(15) . . . . ? O1 Ta1 Ta2 O2 69.16(17) . . . . ? N1 Ta1 Ta2 O2 175.20(18) . . . . ? O3 Ta1 Ta2 O2 -109.6(3) . . . . ? C1 Ta1 Ta2 O2 173.1(2) . . . . ? C19 Ta1 Ta2 O2 -71.59(18) . . . . ? C13 Ta1 Ta2 O2 -8.79(17) . . . . ? C18 Ta1 Ta2 O2 -36.59(17) . . . . ? C101 O15 C98 C99 -18(3) . . . . ? O15 C98 C99 C100 23(3) . . . . ? C98 C99 C100 C101 -19(3) . . . . ? C98 O15 C101 C100 7(3) . . . . ? C99 C100 C101 O15 9(3) . . . . ? C105 O16 C102 C103 -25(3) . . . . ? O16 C102 C103 C104 2(4) . . . . ? C102 C103 C104 C105 22(4) . . . . ? C103 C104 C105 O16 -38(4) . . . . ? C102 O16 C105 C104 38(3) . . . . ? O12 Na2 O11 C87 18.6(8) . . . . ? O13 Na2 O11 C87 -41.9(8) . . . . ? O14 Na2 O11 C87 -101.6(8) . . . . ? O12 Na2 O11 C91 -29.7(18) . . . . ? O13 Na2 O11 C91 -90.2(18) . . . . ? O14 Na2 O11 C91 -149.9(18) . . . . ? O12 Na2 O11 C88 121.7(14) . . . . ? O13 Na2 O11 C88 61.2(14) . . . . ? O14 Na2 O11 C88 1.5(14) . . . . ? O12 Na2 O11 C84 -153.3(8) . . . . ? O13 Na2 O11 C84 146.3(8) . . . . ? O14 Na2 O11 C84 86.6(8) . . . . ? C87 O11 C84 C85 -30.8(13) . . . . ? C91 O11 C84 C85 2.9(17) . . . . ? C88 O11 C84 C85 -101.3(15) . . . . ? Na2 O11 C84 C85 142.4(9) . . . . ? O11 C84 C85 C86 16.7(17) . . . . ? C84 C85 C86 C87 1.4(18) . . . . ? C91 O11 C87 C86 -32.0(17) . . . . ? C88 O11 C87 C86 96.9(13) . . . . ? C84 O11 C87 C86 33.7(12) . . . . ? Na2 O11 C87 C86 -139.2(8) . . . . ? C85 C86 C87 O11 -21.5(16) . . . . ? C87 O11 C88 C89 -82.0(14) . . . . ? C91 O11 C88 C89 -53(2) . . . . ? C84 O11 C88 C89 32.4(12) . . . . ? Na2 O11 C88 C89 149.8(9) . . . . ? O11 C88 C89 C90 42(3) . . . . ? C88 C89 C90 C91 -17(4) . . . . ? C87 O11 C91 C90 96(3) . . . . ? C88 O11 C91 C90 44(3) . . . . ? C84 O11 C91 C90 -24(2) . . . . ? Na2 O11 C91 C90 -160.1(19) . . . . ? C89 C90 C91 O11 -15(4) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 1.000 592 51 ' ' 2 0.247 0.281 0.638 15 1 ' ' 3 0.753 0.719 0.362 15 1 ' ' _platon_squeeze_details ; ; _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 3.804 _refine_diff_density_min -1.905 _refine_diff_density_rms 0.148 #===END data_5-K_imine-iminoacyl _database_code_depnum_ccdc_archive 'CCDC 808205' #TrackingRef '- TaHtBuNC.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C85 H118 K N3 O7 Ta2), 2(C6 H14)' _chemical_formula_sum 'C97 H146 K N3 O7 Ta2' _chemical_formula_weight 1867.17 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 16.441(5) _cell_length_b 17.510(5) _cell_length_c 17.751(5) _cell_angle_alpha 99.9870(15) _cell_angle_beta 95.320(3) _cell_angle_gamma 109.979(3) _cell_volume 4666(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 13222 _cell_measurement_theta_min 3.0222 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1940 _exptl_absorpt_coefficient_mu 2.441 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7109 _exptl_absorpt_correction_T_max 0.7751 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device_type 'Mercury CCD (2x2 bin mode)' _diffrn_measurement_method dtintegrate.ref _diffrn_detector_area_resol_mean 14.6199 _diffrn_reflns_number 37406 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 20495 _reflns_number_gt 17425 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0000P)^2^+20.1651P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _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 20495 _refine_ls_number_parameters 956 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0683 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.0816 _refine_ls_wR_factor_gt 0.0770 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.106 _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 0.615739(12) 0.782707(11) 0.299137(10) 0.01080(5) Uani 1 1 d . . . Ta2 Ta 0.307967(12) 0.658123(11) 0.298458(10) 0.01024(5) Uani 1 1 d . A . K1 K 0.39355(7) 0.85070(7) 0.24792(7) 0.0219(2) Uani 1 1 d . A . N1 N 0.7440(2) 0.8369(2) 0.2561(2) 0.0166(8) Uani 1 1 d . . . N2 N 0.5751(2) 0.6929(2) 0.3646(2) 0.0130(8) Uani 1 1 d . . . N3 N 0.3796(2) 0.7556(2) 0.3791(2) 0.0129(8) Uani 1 1 d . . . O1 O 0.6691(2) 0.87928(19) 0.38893(18) 0.0140(7) Uani 1 1 d . . . O2 O 0.55150(19) 0.85055(19) 0.25660(17) 0.0128(6) Uani 1 1 d . A . O3 O 0.57939(19) 0.70464(19) 0.19905(17) 0.0125(6) Uani 1 1 d . A . O4 O 0.2123(2) 0.6909(2) 0.25573(18) 0.0171(7) Uani 1 1 d . A . O5 O 0.3629(2) 0.68419(19) 0.20591(17) 0.0137(6) Uani 1 1 d . A . O6 O 0.2356(2) 0.57648(18) 0.35016(18) 0.0131(6) Uani 1 1 d . A . O7 O 0.3855(3) 0.9997(3) 0.2540(3) 0.0598(14) Uiso 1 1 d . . . C1 C 0.7467(3) 0.7852(3) 0.2967(3) 0.0179(10) Uani 1 1 d . . . H1 H 0.7855 0.7608 0.3157 0.021 Uiso 1 1 calc R . . C2 C 0.8171(3) 0.8817(3) 0.2164(3) 0.0174(10) Uani 1 1 d . . . C3 C 0.9005(3) 0.9258(3) 0.2763(3) 0.0265(12) Uani 1 1 d . . . H2 H 0.8900 0.9646 0.3177 0.040 Uiso 1 1 calc R . . H3 H 0.9481 0.9567 0.2513 0.040 Uiso 1 1 calc R . . H4 H 0.9168 0.8845 0.2983 0.040 Uiso 1 1 calc R . . C4 C 0.7928(4) 0.9449(4) 0.1812(4) 0.0340(14) Uani 1 1 d . . . H5 H 0.7367 0.9171 0.1460 0.051 Uiso 1 1 calc R . . H6 H 0.8385 0.9717 0.1524 0.051 Uiso 1 1 calc R . . H7 H 0.7875 0.9872 0.2225 0.051 Uiso 1 1 calc R . . C5 C 0.8280(3) 0.8159(3) 0.1540(3) 0.0281(12) Uani 1 1 d . . . H8 H 0.8442 0.7758 0.1784 0.042 Uiso 1 1 calc R . . H9 H 0.8742 0.8427 0.1257 0.042 Uiso 1 1 calc R . . H10 H 0.7726 0.7867 0.1179 0.042 Uiso 1 1 calc R . . C6 C 0.5116(3) 0.7227(3) 0.3581(2) 0.0118(9) Uani 1 1 d . . . C7 C 0.5867(3) 0.6326(3) 0.4106(3) 0.0169(10) Uani 1 1 d . . . C8 C 0.5976(3) 0.6718(3) 0.4967(3) 0.0215(11) Uani 1 1 d . . . H11 H 0.6473 0.7251 0.5099 0.032 Uiso 1 1 calc R . . H12 H 0.6085 0.6343 0.5279 0.032 Uiso 1 1 calc R . . H13 H 0.5440 0.6812 0.5075 0.032 Uiso 1 1 calc R . . C9 C 0.5072(3) 0.5508(3) 0.3887(3) 0.0204(11) Uani 1 1 d . . . H14 H 0.4544 0.5617 0.3996 0.031 Uiso 1 1 calc R . . H15 H 0.5163 0.5119 0.4193 0.031 Uiso 1 1 calc R . . H16 H 0.5003 0.5264 0.3334 0.031 Uiso 1 1 calc R . . C10 C 0.6685(3) 0.6155(3) 0.3941(3) 0.0242(11) Uani 1 1 d . . . H17 H 0.6602 0.5879 0.3395 0.036 Uiso 1 1 calc R . . H18 H 0.6792 0.5794 0.4271 0.036 Uiso 1 1 calc R . . H19 H 0.7188 0.6682 0.4052 0.036 Uiso 1 1 calc R . . C11 C 0.4317(3) 0.7044(3) 0.3868(2) 0.0125(9) Uani 1 1 d . . . H20 H 0.4282 0.6792 0.4334 0.015 Uiso 1 1 calc R . . C12 C 0.3827(3) 0.8208(3) 0.4464(3) 0.0174(10) Uani 1 1 d . . . C13 C 0.3382(4) 0.8769(3) 0.4183(3) 0.0259(12) Uani 1 1 d . . . H21 H 0.3778 0.9150 0.3917 0.039 Uiso 1 1 calc R . . H22 H 0.3246 0.9093 0.4629 0.039 Uiso 1 1 calc R . . H23 H 0.2839 0.8425 0.3824 0.039 Uiso 1 1 calc R . . C14 C 0.3343(3) 0.7783(3) 0.5066(3) 0.0217(11) Uani 1 1 d . . . H24 H 0.2730 0.7456 0.4836 0.033 Uiso 1 1 calc R . . H25 H 0.3367 0.8208 0.5516 0.033 Uiso 1 1 calc R . . H26 H 0.3625 0.7414 0.5231 0.033 Uiso 1 1 calc R . . C15 C 0.4779(3) 0.8724(3) 0.4833(3) 0.0282(12) Uani 1 1 d . . . H27 H 0.5051 0.8365 0.5032 0.042 Uiso 1 1 calc R . . H28 H 0.4795 0.9168 0.5261 0.042 Uiso 1 1 calc R . . H29 H 0.5101 0.8970 0.4443 0.042 Uiso 1 1 calc R . . C16 C 0.7333(3) 0.9569(3) 0.4081(3) 0.0146(9) Uani 1 1 d . . . C17 C 0.8081(3) 0.9750(3) 0.4654(3) 0.0199(10) Uani 1 1 d . . . C18 C 0.8776(3) 1.0509(3) 0.4722(3) 0.0220(11) Uani 1 1 d . . . H30 H 0.9292 1.0627 0.5081 0.026 Uiso 1 1 calc R . . C19 C 0.8755(3) 1.1094(3) 0.4298(3) 0.0240(11) Uani 1 1 d . . . C20 C 0.7957(3) 1.0949(3) 0.3843(3) 0.0214(11) Uani 1 1 d . . . H31 H 0.7901 1.1370 0.3591 0.026 Uiso 1 1 calc R . . C21 C 0.7244(3) 1.0214(3) 0.3746(3) 0.0163(10) Uani 1 1 d . . . C22 C 0.6367(3) 1.0167(3) 0.3338(3) 0.0172(10) Uani 1 1 d . . . H32 H 0.5894 0.9769 0.3537 0.021 Uiso 1 1 calc R . . H33 H 0.6321 1.0721 0.3484 0.021 Uiso 1 1 calc R . . C23 C 0.5786(3) 0.9065(3) 0.2118(3) 0.0133(9) Uani 1 1 d . . . C24 C 0.6205(3) 0.9908(3) 0.2468(3) 0.0157(10) Uani 1 1 d . A . C25 C 0.6455(3) 1.0483(3) 0.1996(3) 0.0171(10) Uani 1 1 d . . . H34 H 0.6736 1.1057 0.2234 0.020 Uiso 1 1 calc R A . C26 C 0.6304(3) 1.0239(3) 0.1185(3) 0.0167(10) Uani 1 1 d . A . C27 C 0.5857(3) 0.9395(3) 0.0859(3) 0.0175(10) Uani 1 1 d . . . H35 H 0.5732 0.9215 0.0310 0.021 Uiso 1 1 calc R A . C28 C 0.5586(3) 0.8801(3) 0.1311(3) 0.0146(9) Uani 1 1 d . A . C29 C 0.5082(3) 0.7881(3) 0.0968(3) 0.0162(10) Uani 1 1 d . . . H36 H 0.4730 0.7639 0.1351 0.019 Uiso 1 1 calc R A . H37 H 0.4667 0.7828 0.0504 0.019 Uiso 1 1 calc R . . C30 C 0.5876(3) 0.6895(3) 0.1226(3) 0.0137(9) Uani 1 1 d . . . C31 C 0.6170(3) 0.6258(3) 0.0902(3) 0.0179(10) Uani 1 1 d . A . C32 C 0.6357(3) 0.6235(3) 0.0153(3) 0.0203(11) Uani 1 1 d . . . H38 H 0.6581 0.5827 -0.0061 0.024 Uiso 1 1 calc R A . C33 C 0.6237(3) 0.6767(3) -0.0302(3) 0.0200(10) Uani 1 1 d . A . C34 C 0.5835(3) 0.7308(3) -0.0005(3) 0.0205(10) Uani 1 1 d . . . H39 H 0.5695 0.7648 -0.0320 0.025 Uiso 1 1 calc R A . C35 C 0.5632(3) 0.7367(3) 0.0737(3) 0.0143(9) Uani 1 1 d . A . C36 C 0.8096(3) 0.9199(3) 0.5236(3) 0.0211(11) Uani 1 1 d . . . C37 C 0.7256(4) 0.9043(3) 0.5599(3) 0.0271(12) Uani 1 1 d . . . H40 H 0.6743 0.8735 0.5195 0.041 Uiso 1 1 calc R . . H41 H 0.7224 0.9577 0.5840 0.041 Uiso 1 1 calc R . . H42 H 0.7266 0.8717 0.5994 0.041 Uiso 1 1 calc R . . C38 C 0.8173(3) 0.8385(3) 0.4846(3) 0.0255(12) Uani 1 1 d . . . H43 H 0.7674 0.8083 0.4427 0.038 Uiso 1 1 calc R . . H44 H 0.8174 0.8043 0.5228 0.038 Uiso 1 1 calc R . . H45 H 0.8721 0.8506 0.4632 0.038 Uiso 1 1 calc R . . C39 C 0.8878(4) 0.9631(3) 0.5904(3) 0.0314(13) Uani 1 1 d . . . H46 H 0.8841 0.9279 0.6283 0.047 Uiso 1 1 calc R . . H47 H 0.8864 1.0169 0.6157 0.047 Uiso 1 1 calc R . . H48 H 0.9428 0.9720 0.5698 0.047 Uiso 1 1 calc R . . C40 C 0.9541(4) 1.1876(3) 0.4357(3) 0.0319(13) Uani 1 1 d . . . H49 H 0.9905 1.2023 0.4867 0.048 Uiso 1 1 calc R . . H50 H 0.9344 1.2332 0.4288 0.048 Uiso 1 1 calc R . . H51 H 0.9885 1.1782 0.3952 0.048 Uiso 1 1 calc R . . C41 C 0.6629(3) 1.0902(3) 0.0710(3) 0.0208(11) Uani 1 1 d . . . C42 C 0.6404(4) 1.0534(3) -0.0163(3) 0.0288(13) Uani 1 1 d . A . H52 H 0.5766 1.0283 -0.0318 0.043 Uiso 1 1 calc R . . H53 H 0.6660 1.0107 -0.0290 0.043 Uiso 1 1 calc R . . H54 H 0.6643 1.0977 -0.0442 0.043 Uiso 1 1 calc R . . C43 C 0.7637(3) 1.1323(4) 0.0930(3) 0.0312(13) Uani 1 1 d . A . H55 H 0.7846 1.1787 0.0669 0.047 Uiso 1 1 calc R . . H56 H 0.7908 1.0916 0.0767 0.047 Uiso 1 1 calc R . . H57 H 0.7797 1.1535 0.1492 0.047 Uiso 1 1 calc R . . C44 C 0.6218(4) 1.1565(3) 0.0888(3) 0.0298(13) Uani 1 1 d . A . H58 H 0.6449 1.1997 0.0596 0.045 Uiso 1 1 calc R . . H59 H 0.6363 1.1817 0.1444 0.045 Uiso 1 1 calc R . . H60 H 0.5579 1.1305 0.0737 0.045 Uiso 1 1 calc R . . C45 C 0.6273(3) 0.5588(3) 0.1319(3) 0.0212(11) Uani 1 1 d . . . C46 C 0.5495(3) 0.5268(3) 0.1744(3) 0.0272(12) Uani 1 1 d . A . H61 H 0.5497 0.5722 0.2155 0.041 Uiso 1 1 calc R . . H62 H 0.5545 0.4812 0.1974 0.041 Uiso 1 1 calc R . . H63 H 0.4945 0.5066 0.1376 0.041 Uiso 1 1 calc R . . C47 C 0.6276(4) 0.4819(3) 0.0746(3) 0.0323(13) Uani 1 1 d . A . H64 H 0.5751 0.4609 0.0347 0.049 Uiso 1 1 calc R . . H65 H 0.6278 0.4384 0.1026 0.049 Uiso 1 1 calc R . . H66 H 0.6801 0.4976 0.0500 0.049 Uiso 1 1 calc R . . C48 C 0.7135(3) 0.5939(3) 0.1896(3) 0.0252(11) Uani 1 1 d . A . H67 H 0.7628 0.6139 0.1620 0.038 Uiso 1 1 calc R . . H68 H 0.7199 0.5501 0.2146 0.038 Uiso 1 1 calc R . . H69 H 0.7128 0.6402 0.2292 0.038 Uiso 1 1 calc R . . C49 C 0.6473(4) 0.6723(4) -0.1102(3) 0.0307(13) Uani 1 1 d . . . H70 H 0.6036 0.6823 -0.1445 0.046 Uiso 1 1 calc R A . H71 H 0.6485 0.6170 -0.1303 0.046 Uiso 1 1 calc R . . H72 H 0.7053 0.7147 -0.1080 0.046 Uiso 1 1 calc R . . C50 C 0.1710(3) 0.7290(3) 0.2149(3) 0.0155(9) Uani 1 1 d . . . C51 C 0.1019(3) 0.7503(3) 0.2441(3) 0.0164(10) Uani 1 1 d . A . C52 C 0.0724(3) 0.8037(3) 0.2099(3) 0.0213(11) Uani 1 1 d . . . H73 H 0.0296 0.8217 0.2316 0.026 Uiso 1 1 calc R A . C53 C 0.1022(3) 0.8321(3) 0.1456(3) 0.0219(11) Uani 1 1 d . A . C54 C 0.1595(3) 0.8001(3) 0.1119(3) 0.0190(10) Uani 1 1 d . . . H74 H 0.1763 0.8147 0.0650 0.023 Uiso 1 1 calc R A . C55 C 0.1938(3) 0.7475(3) 0.1428(3) 0.0155(9) Uani 1 1 d . A . C56 C 0.2500(3) 0.7125(3) 0.0933(3) 0.0160(10) Uani 1 1 d . . . H75 H 0.2328 0.7131 0.0386 0.019 Uiso 1 1 calc R A . H76 H 0.3121 0.7501 0.1097 0.019 Uiso 1 1 calc R . . C57 C 0.2993(3) 0.6157(3) 0.1560(3) 0.0124(9) Uani 1 1 d . . . C58 C 0.2431(3) 0.6253(3) 0.0978(3) 0.0151(9) Uani 1 1 d . A . C59 C 0.1777(3) 0.5551(3) 0.0531(3) 0.0163(10) Uani 1 1 d . . . H77 H 0.1417 0.5609 0.0111 0.020 Uiso 1 1 calc R A . C60 C 0.1624(3) 0.4754(3) 0.0675(2) 0.0145(9) Uani 1 1 d . A . C61 C 0.2134(3) 0.4694(3) 0.1321(3) 0.0151(9) Uani 1 1 d . . . H78 H 0.2004 0.4170 0.1461 0.018 Uiso 1 1 calc R A . C62 C 0.2832(3) 0.5388(3) 0.1768(3) 0.0135(9) Uani 1 1 d . A . C63 C 0.3347(3) 0.5440(3) 0.2532(2) 0.0112(9) Uani 1 1 d . . . H79 H 0.3982 0.5543 0.2518 0.013 Uiso 1 1 calc R A . C64 C 0.2393(3) 0.4984(3) 0.3467(3) 0.0124(9) Uani 1 1 d . . . C65 C 0.1952(3) 0.4447(3) 0.3913(3) 0.0150(9) Uani 1 1 d . A . C66 C 0.2045(3) 0.3671(3) 0.3808(3) 0.0185(10) Uani 1 1 d . . . H80 H 0.1747 0.3287 0.4100 0.022 Uiso 1 1 calc R A . C67 C 0.2552(3) 0.3438(3) 0.3299(3) 0.0206(11) Uani 1 1 d . A . C68 C 0.3006(3) 0.4007(3) 0.2891(3) 0.0183(10) Uani 1 1 d . . . H81 H 0.3381 0.3868 0.2562 0.022 Uiso 1 1 calc R A . C69 C 0.2922(3) 0.4782(3) 0.2956(2) 0.0132(9) Uani 1 1 d . A . C70 C 0.0548(3) 0.7073(3) 0.3052(3) 0.0181(10) Uani 1 1 d . . . C71 C 0.1133(4) 0.7286(4) 0.3841(3) 0.0277(12) Uani 1 1 d . A . H82 H 0.1632 0.7108 0.3778 0.042 Uiso 1 1 calc R . . H83 H 0.0793 0.6996 0.4200 0.042 Uiso 1 1 calc R . . H84 H 0.1349 0.7888 0.4050 0.042 Uiso 1 1 calc R . . C72 C 0.0192(3) 0.6129(3) 0.2738(3) 0.0268(12) Uani 1 1 d . A . H85 H -0.0211 0.5989 0.2249 0.040 Uiso 1 1 calc R . . H86 H -0.0120 0.5850 0.3116 0.040 Uiso 1 1 calc R . . H87 H 0.0681 0.5945 0.2646 0.040 Uiso 1 1 calc R . . C73 C -0.0251(4) 0.7320(4) 0.3209(3) 0.0334(14) Uani 1 1 d . A . H88 H -0.0048 0.7918 0.3437 0.050 Uiso 1 1 calc R . . H89 H -0.0560 0.7007 0.3569 0.050 Uiso 1 1 calc R . . H90 H -0.0650 0.7192 0.2720 0.050 Uiso 1 1 calc R . . C74 C 0.0722(4) 0.8938(4) 0.1126(4) 0.0317(13) Uani 1 1 d . . . H91 H 0.0801 0.8894 0.0582 0.048 Uiso 1 1 calc R A . H92 H 0.1069 0.9503 0.1422 0.048 Uiso 1 1 calc R . . H93 H 0.0100 0.8816 0.1160 0.048 Uiso 1 1 calc R . . C75 C 0.0880(3) 0.3974(3) 0.0188(3) 0.0201(10) Uani 1 1 d . . . C76 C 0.1218(4) 0.3254(3) -0.0014(3) 0.0307(13) Uani 1 1 d . A . H94 H 0.0741 0.2761 -0.0327 0.046 Uiso 1 1 calc R . . H95 H 0.1427 0.3124 0.0465 0.046 Uiso 1 1 calc R . . H96 H 0.1702 0.3421 -0.0308 0.046 Uiso 1 1 calc R . . C77 C 0.0142(3) 0.3712(3) 0.0667(3) 0.0296(12) Uani 1 1 d . A . H97 H -0.0087 0.4161 0.0787 0.044 Uiso 1 1 calc R . . H98 H 0.0371 0.3604 0.1150 0.044 Uiso 1 1 calc R . . H99 H -0.0331 0.3206 0.0368 0.044 Uiso 1 1 calc R . . C78 C 0.0520(4) 0.4125(3) -0.0577(3) 0.0278(12) Uani 1 1 d . A . H100 H 0.0253 0.4546 -0.0468 0.042 Uiso 1 1 calc R . . H101 H 0.0076 0.3604 -0.0884 0.042 Uiso 1 1 calc R . . H102 H 0.1000 0.4322 -0.0868 0.042 Uiso 1 1 calc R . . C79 C 0.1400(3) 0.4690(3) 0.4495(3) 0.0199(10) Uani 1 1 d . . . C80 C 0.1966(4) 0.5487(3) 0.5084(3) 0.0399(16) Uani 1 1 d . A . H103 H 0.2445 0.5390 0.5375 0.060 Uiso 1 1 calc R . . H104 H 0.1606 0.5648 0.5444 0.060 Uiso 1 1 calc R . . H105 H 0.2212 0.5934 0.4812 0.060 Uiso 1 1 calc R . . C81 C 0.0637(4) 0.4823(5) 0.4054(4) 0.0439(17) Uani 1 1 d . A . H106 H 0.0864 0.5249 0.3756 0.066 Uiso 1 1 calc R . . H107 H 0.0297 0.5005 0.4423 0.066 Uiso 1 1 calc R . . H108 H 0.0258 0.4299 0.3700 0.066 Uiso 1 1 calc R . . C82 C 0.1038(4) 0.4030(3) 0.4960(3) 0.0306(13) Uani 1 1 d . A . H109 H 0.0660 0.3506 0.4606 0.046 Uiso 1 1 calc R . . H110 H 0.0696 0.4216 0.5324 0.046 Uiso 1 1 calc R . . H111 H 0.1525 0.3942 0.5248 0.046 Uiso 1 1 calc R . . C83 C 0.2607(4) 0.2581(3) 0.3174(3) 0.0311(13) Uani 1 1 d . . . H112 H 0.2507 0.2342 0.2616 0.047 Uiso 1 1 calc R A . H113 H 0.2159 0.2222 0.3417 0.047 Uiso 1 1 calc R . . H114 H 0.3190 0.2625 0.3407 0.047 Uiso 1 1 calc R . . C84 C 0.3010(5) 0.9994(5) 0.2314(5) 0.058(2) Uiso 1 1 d . A . H115 H 0.2677 0.9936 0.2751 0.069 Uiso 1 1 calc R . . H116 H 0.2689 0.9517 0.1875 0.069 Uiso 1 1 calc R . . C85 C 0.3089(6) 1.0753(6) 0.2090(6) 0.081(3) Uiso 1 1 d . . . H117 H 0.2856 1.1088 0.2456 0.097 Uiso 1 1 calc R A . H118 H 0.2754 1.0639 0.1564 0.097 Uiso 1 1 calc R . . C86 C 0.4018(6) 1.1202(6) 0.2098(6) 0.084(3) Uiso 1 1 d . A . H119 H 0.4173 1.1813 0.2239 0.100 Uiso 0.61(2) 1 calc PR A 1 H120 H 0.4196 1.1049 0.1594 0.100 Uiso 0.61(2) 1 calc PR A 1 H121 H 0.4111 1.1319 0.1580 0.100 Uiso 0.39(2) 1 calc PR A 2 H122 H 0.4221 1.1740 0.2480 0.100 Uiso 0.39(2) 1 calc PR A 2 C87 C 0.4435(7) 1.0872(7) 0.2761(9) 0.045(4) Uiso 0.61(2) 1 d P A 1 H123 H 0.5054 1.0945 0.2730 0.054 Uiso 0.61(2) 1 calc PR A 1 H124 H 0.4390 1.1142 0.3286 0.054 Uiso 0.61(2) 1 calc PR A 1 C88 C 0.4493(12) 1.0721(12) 0.2295(15) 0.046(6) Uiso 0.39(2) 1 d P A 2 H125 H 0.4983 1.1050 0.2725 0.056 Uiso 0.39(2) 1 calc PR A 2 H126 H 0.4737 1.0522 0.1844 0.056 Uiso 0.39(2) 1 calc PR A 2 C89 C 0.8254(7) 0.3963(7) 0.1896(6) 0.109(4) Uiso 1 1 d . . . H127 H 0.7861 0.3757 0.1396 0.163 Uiso 1 1 calc R . . H128 H 0.8797 0.3859 0.1840 0.163 Uiso 1 1 calc R . . H129 H 0.8392 0.4562 0.2070 0.163 Uiso 1 1 calc R . . C90 C 0.7802(5) 0.3505(5) 0.2501(5) 0.067(2) Uiso 1 1 d . . . H130 H 0.7667 0.2900 0.2325 0.080 Uiso 1 1 calc R . . H131 H 0.8209 0.3701 0.3001 0.080 Uiso 1 1 calc R . . C91 C 0.6976(5) 0.3650(5) 0.2618(5) 0.058(2) Uiso 1 1 d . . . H132 H 0.7124 0.4244 0.2862 0.069 Uiso 1 1 calc R . . H133 H 0.6610 0.3534 0.2106 0.069 Uiso 1 1 calc R . . C92 C 0.6457(5) 0.3124(5) 0.3110(4) 0.0541(19) Uiso 1 1 d . . . H134 H 0.6844 0.3185 0.3596 0.065 Uiso 1 1 calc R . . H135 H 0.6241 0.2533 0.2833 0.065 Uiso 1 1 calc R . . C93 C 0.5669(6) 0.3359(6) 0.3311(6) 0.081(3) Uiso 1 1 d . . . H136 H 0.5882 0.3921 0.3641 0.122 Uiso 1 1 calc R . . H137 H 0.5315 0.2962 0.3588 0.122 Uiso 1 1 calc R . . H138 H 0.5309 0.3344 0.2833 0.122 Uiso 1 1 calc R . . C94 C 0.1175(5) 0.1049(5) 0.0550(5) 0.064(2) Uiso 1 1 d . . . H139 H 0.0827 0.1143 0.0120 0.096 Uiso 1 1 calc R . . H140 H 0.1204 0.0494 0.0409 0.096 Uiso 1 1 calc R . . H141 H 0.1770 0.1471 0.0655 0.096 Uiso 1 1 calc R . . C95 C 0.0756(6) 0.1112(6) 0.1258(6) 0.084(3) Uiso 1 1 d . . . H142 H 0.0252 0.0581 0.1191 0.101 Uiso 1 1 calc R . . H143 H 0.1185 0.1131 0.1697 0.101 Uiso 1 1 calc R . . C96 C 0.0439(6) 0.1769(6) 0.1503(6) 0.080(3) Uiso 1 1 d . . . H144 H 0.0007 0.1750 0.1066 0.096 Uiso 1 1 calc R . . H145 H 0.0940 0.2301 0.1572 0.096 Uiso 1 1 calc R . . C97 C 0.0034(6) 0.1818(5) 0.2193(5) 0.067(2) Uiso 1 1 d . . . H146 H 0.0434 0.1791 0.2632 0.080 Uiso 1 1 calc R . . H147 H -0.0512 0.1322 0.2111 0.080 Uiso 1 1 calc R . . C98 C -0.0187(7) 0.2586(6) 0.2422(6) 0.099(3) Uiso 1 1 d . . . H148 H 0.0353 0.3081 0.2543 0.148 Uiso 1 1 calc R . . H149 H -0.0478 0.2551 0.2879 0.148 Uiso 1 1 calc R . . H150 H -0.0579 0.2625 0.1992 0.148 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 0.01017(10) 0.01164(9) 0.00987(9) 0.00177(7) 0.00059(7) 0.00366(7) Ta2 0.01092(10) 0.01036(9) 0.00987(9) 0.00241(7) 0.00205(7) 0.00425(7) K1 0.0190(5) 0.0169(5) 0.0320(6) 0.0086(5) 0.0066(5) 0.0070(4) N1 0.013(2) 0.019(2) 0.017(2) 0.0042(17) 0.0033(16) 0.0038(16) N2 0.0127(19) 0.016(2) 0.0090(18) 0.0016(15) -0.0015(15) 0.0054(16) N3 0.015(2) 0.0131(19) 0.0116(19) 0.0020(15) 0.0063(15) 0.0057(16) O1 0.0132(16) 0.0123(16) 0.0151(16) 0.0024(13) 0.0000(13) 0.0038(13) O2 0.0133(16) 0.0142(16) 0.0127(16) 0.0056(13) 0.0021(12) 0.0058(13) O3 0.0122(16) 0.0149(16) 0.0105(15) 0.0008(13) 0.0025(12) 0.0057(13) O4 0.0187(17) 0.0237(18) 0.0157(17) 0.0075(14) 0.0050(14) 0.0141(15) O5 0.0161(16) 0.0135(16) 0.0109(15) 0.0020(13) 0.0026(13) 0.0051(13) O6 0.0151(16) 0.0112(15) 0.0162(16) 0.0063(13) 0.0061(13) 0.0063(13) C1 0.016(2) 0.022(3) 0.017(2) 0.000(2) -0.0028(19) 0.012(2) C2 0.007(2) 0.025(3) 0.022(3) 0.009(2) 0.0069(19) 0.0051(19) C3 0.014(3) 0.034(3) 0.029(3) 0.009(2) 0.000(2) 0.005(2) C4 0.023(3) 0.038(3) 0.050(4) 0.030(3) 0.016(3) 0.010(3) C5 0.024(3) 0.031(3) 0.025(3) 0.003(2) 0.012(2) 0.004(2) C6 0.015(2) 0.008(2) 0.009(2) 0.0014(16) -0.0023(17) 0.0008(17) C7 0.015(2) 0.016(2) 0.020(2) 0.0064(19) -0.0021(19) 0.0060(19) C8 0.026(3) 0.019(2) 0.018(2) 0.006(2) -0.005(2) 0.007(2) C9 0.021(3) 0.017(2) 0.024(3) 0.007(2) 0.001(2) 0.008(2) C10 0.021(3) 0.024(3) 0.030(3) 0.009(2) 0.001(2) 0.012(2) C11 0.015(2) 0.014(2) 0.008(2) 0.0026(17) 0.0004(17) 0.0050(18) C12 0.020(2) 0.013(2) 0.018(2) -0.0013(19) 0.005(2) 0.0061(19) C13 0.036(3) 0.014(2) 0.031(3) 0.002(2) 0.013(2) 0.013(2) C14 0.032(3) 0.019(3) 0.014(2) -0.001(2) 0.009(2) 0.010(2) C15 0.029(3) 0.020(3) 0.024(3) -0.005(2) 0.003(2) 0.000(2) C16 0.015(2) 0.013(2) 0.013(2) 0.0003(18) 0.0045(18) 0.0013(18) C17 0.021(3) 0.018(2) 0.017(2) 0.001(2) 0.001(2) 0.005(2) C18 0.020(3) 0.024(3) 0.015(2) 0.001(2) -0.001(2) 0.003(2) C19 0.026(3) 0.020(3) 0.019(3) 0.000(2) 0.003(2) 0.002(2) C20 0.032(3) 0.012(2) 0.017(2) 0.0020(19) 0.006(2) 0.004(2) C21 0.022(3) 0.015(2) 0.010(2) -0.0007(18) 0.0029(18) 0.0051(19) C22 0.024(3) 0.014(2) 0.015(2) 0.0051(19) 0.004(2) 0.008(2) C23 0.011(2) 0.018(2) 0.014(2) 0.0055(18) 0.0027(18) 0.0079(18) C24 0.014(2) 0.021(2) 0.018(2) 0.0049(19) 0.0011(19) 0.013(2) C25 0.022(3) 0.016(2) 0.014(2) 0.0054(19) 0.0032(19) 0.007(2) C26 0.015(2) 0.020(2) 0.017(2) 0.0064(19) 0.0009(19) 0.0076(19) C27 0.016(2) 0.027(3) 0.012(2) 0.007(2) 0.0037(18) 0.009(2) C28 0.013(2) 0.021(2) 0.012(2) 0.0046(19) 0.0021(18) 0.0084(19) C29 0.011(2) 0.021(2) 0.015(2) 0.0016(19) -0.0016(18) 0.0056(19) C30 0.011(2) 0.016(2) 0.012(2) 0.0005(18) 0.0036(17) 0.0025(18) C31 0.010(2) 0.018(2) 0.020(2) 0.000(2) -0.0007(19) 0.0021(19) C32 0.016(2) 0.020(3) 0.019(2) -0.004(2) 0.006(2) 0.003(2) C33 0.017(2) 0.023(3) 0.012(2) -0.0032(19) 0.0018(19) 0.001(2) C34 0.022(3) 0.024(3) 0.014(2) 0.003(2) 0.003(2) 0.006(2) C35 0.011(2) 0.014(2) 0.013(2) -0.0002(18) 0.0007(18) 0.0010(18) C36 0.023(3) 0.018(2) 0.017(2) 0.004(2) -0.005(2) 0.004(2) C37 0.039(3) 0.028(3) 0.017(3) 0.008(2) 0.003(2) 0.016(3) C38 0.025(3) 0.024(3) 0.029(3) 0.009(2) -0.002(2) 0.010(2) C39 0.032(3) 0.029(3) 0.024(3) 0.005(2) -0.010(2) 0.003(2) C40 0.035(3) 0.019(3) 0.029(3) 0.003(2) 0.001(2) -0.003(2) C41 0.027(3) 0.017(2) 0.017(2) 0.011(2) 0.003(2) 0.003(2) C42 0.039(3) 0.025(3) 0.020(3) 0.011(2) 0.004(2) 0.006(3) C43 0.025(3) 0.034(3) 0.026(3) 0.014(3) 0.001(2) -0.003(2) C44 0.038(3) 0.023(3) 0.027(3) 0.014(2) -0.002(2) 0.007(2) C45 0.019(3) 0.017(2) 0.024(3) -0.003(2) 0.002(2) 0.007(2) C46 0.032(3) 0.018(3) 0.030(3) 0.005(2) 0.008(2) 0.007(2) C47 0.045(4) 0.020(3) 0.033(3) -0.003(2) 0.010(3) 0.018(3) C48 0.025(3) 0.025(3) 0.027(3) 0.006(2) 0.003(2) 0.012(2) C49 0.032(3) 0.038(3) 0.018(3) 0.000(2) 0.008(2) 0.010(3) C50 0.016(2) 0.015(2) 0.017(2) 0.0036(18) -0.0001(19) 0.0072(19) C51 0.009(2) 0.016(2) 0.022(2) 0.0040(19) 0.0029(19) 0.0026(18) C52 0.017(2) 0.022(3) 0.030(3) 0.007(2) 0.003(2) 0.012(2) C53 0.018(3) 0.021(3) 0.030(3) 0.011(2) 0.002(2) 0.008(2) C54 0.019(3) 0.018(2) 0.024(3) 0.012(2) 0.003(2) 0.007(2) C55 0.014(2) 0.013(2) 0.017(2) 0.0054(18) -0.0008(18) 0.0032(18) C56 0.018(2) 0.018(2) 0.012(2) 0.0053(19) 0.0036(19) 0.006(2) C57 0.011(2) 0.014(2) 0.015(2) 0.0022(18) 0.0041(17) 0.0077(18) C58 0.017(2) 0.016(2) 0.015(2) 0.0051(19) 0.0063(19) 0.0072(19) C59 0.017(2) 0.024(3) 0.011(2) 0.0034(19) 0.0026(18) 0.013(2) C60 0.014(2) 0.022(2) 0.008(2) -0.0014(18) 0.0006(17) 0.0093(19) C61 0.018(2) 0.016(2) 0.013(2) 0.0023(18) 0.0051(19) 0.0092(19) C62 0.014(2) 0.018(2) 0.012(2) 0.0026(18) 0.0056(18) 0.0089(19) C63 0.011(2) 0.015(2) 0.009(2) 0.0030(17) 0.0005(17) 0.0069(18) C64 0.011(2) 0.009(2) 0.015(2) 0.0036(17) -0.0020(17) 0.0029(17) C65 0.013(2) 0.014(2) 0.014(2) 0.0018(18) -0.0006(18) 0.0015(18) C66 0.024(3) 0.014(2) 0.013(2) 0.0046(18) 0.0008(19) 0.000(2) C67 0.031(3) 0.016(2) 0.013(2) 0.0018(19) -0.003(2) 0.009(2) C68 0.025(3) 0.016(2) 0.013(2) -0.0007(19) -0.0016(19) 0.011(2) C69 0.014(2) 0.018(2) 0.008(2) 0.0004(17) -0.0023(17) 0.0074(18) C70 0.016(2) 0.025(3) 0.019(2) 0.007(2) 0.0033(19) 0.014(2) C71 0.028(3) 0.039(3) 0.020(3) 0.006(2) 0.008(2) 0.016(3) C72 0.028(3) 0.027(3) 0.026(3) 0.010(2) 0.006(2) 0.008(2) C73 0.030(3) 0.050(4) 0.038(3) 0.025(3) 0.016(3) 0.027(3) C74 0.029(3) 0.033(3) 0.046(4) 0.024(3) 0.009(3) 0.019(3) C75 0.018(2) 0.019(2) 0.018(2) -0.001(2) -0.003(2) 0.004(2) C76 0.029(3) 0.023(3) 0.031(3) -0.009(2) -0.008(2) 0.009(2) C77 0.022(3) 0.031(3) 0.030(3) 0.004(2) 0.002(2) 0.004(2) C78 0.028(3) 0.027(3) 0.020(3) 0.000(2) -0.007(2) 0.005(2) C79 0.022(3) 0.016(2) 0.022(3) 0.007(2) 0.006(2) 0.006(2) C80 0.060(4) 0.025(3) 0.033(3) 0.003(3) 0.032(3) 0.008(3) C81 0.041(4) 0.074(5) 0.044(4) 0.034(4) 0.024(3) 0.040(4) C82 0.031(3) 0.032(3) 0.035(3) 0.018(3) 0.017(3) 0.012(3) C83 0.054(4) 0.015(3) 0.025(3) 0.005(2) 0.003(3) 0.014(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 Ta1 O3 1.945(3) . ? Ta1 O1 1.990(3) . ? Ta1 O2 2.029(3) . ? Ta1 N2 2.081(4) . ? Ta1 C1 2.142(5) . ? Ta1 C6 2.148(4) . ? Ta1 N1 2.262(4) . ? Ta2 O6 1.948(3) . ? Ta2 N3 1.953(4) . ? Ta2 O4 1.981(3) . ? Ta2 O5 1.994(3) . ? Ta2 C63 2.222(4) . ? Ta2 C11 2.258(4) . ? Ta2 C57 2.485(4) . ? Ta2 C62 2.624(4) . ? Ta2 K1 3.4923(14) . ? K1 O2 2.588(3) . ? K1 O7 2.641(5) . ? K1 O5 2.735(3) . ? K1 C23 3.028(5) . ? K1 N3 3.071(4) . ? K1 C55 3.342(5) . ? K1 O4 3.353(3) . ? K1 C56 3.398(5) . ? K1 C84 3.474(8) . ? K1 C50 3.480(5) . ? K1 C28 3.519(5) . ? N1 C1 1.260(6) . ? N1 C2 1.503(6) . ? N2 C6 1.321(6) . ? N2 C7 1.491(6) . ? N3 C11 1.451(6) . ? N3 C12 1.486(6) . ? O1 C16 1.368(5) . ? O2 C23 1.353(5) . ? O3 C30 1.365(5) . ? O4 C50 1.349(5) . ? O5 C57 1.386(5) . ? O6 C64 1.379(5) . ? O7 C84 1.407(8) . ? O7 C87 1.461(12) . ? O7 C88 1.505(19) . ? C1 H1 0.9500 . ? C2 C4 1.506(7) . ? C2 C5 1.524(7) . ? C2 C3 1.526(7) . ? C3 H2 0.9800 . ? C3 H3 0.9800 . ? C3 H4 0.9800 . ? C4 H5 0.9800 . ? C4 H6 0.9800 . ? C4 H7 0.9800 . ? C5 H8 0.9800 . ? C5 H9 0.9800 . ? C5 H10 0.9800 . ? C6 C11 1.407(6) . ? C7 C10 1.517(7) . ? C7 C8 1.530(7) . ? C7 C9 1.531(6) . ? C8 H11 0.9800 . ? C8 H12 0.9800 . ? C8 H13 0.9800 . ? C9 H14 0.9800 . ? C9 H15 0.9800 . ? C9 H16 0.9800 . ? C10 H17 0.9800 . ? C10 H18 0.9800 . ? C10 H19 0.9800 . ? C11 H20 1.0000 . ? C12 C15 1.527(7) . ? C12 C13 1.530(7) . ? C12 C14 1.536(7) . ? C13 H21 0.9800 . ? C13 H22 0.9800 . ? C13 H23 0.9800 . ? C14 H24 0.9800 . ? C14 H25 0.9800 . ? C14 H26 0.9800 . ? C15 H27 0.9800 . ? C15 H28 0.9800 . ? C15 H29 0.9800 . ? C16 C21 1.407(6) . ? C16 C17 1.428(6) . ? C17 C18 1.402(7) . ? C17 C36 1.535(7) . ? C18 C19 1.380(7) . ? C18 H30 0.9500 . ? C19 C20 1.393(7) . ? C19 C40 1.507(7) . ? C20 C21 1.385(6) . ? C20 H31 0.9500 . ? C21 C22 1.521(6) . ? C22 C24 1.505(6) . ? C22 H32 0.9900 . ? C22 H33 0.9900 . ? C23 C24 1.395(6) . ? C23 C28 1.397(6) . ? C24 C25 1.398(6) . ? C25 C26 1.401(6) . ? C25 H34 0.9500 . ? C26 C27 1.394(7) . ? C26 C41 1.530(6) . ? C27 C28 1.401(6) . ? C27 H35 0.9500 . ? C28 C29 1.519(6) . ? C29 C35 1.513(6) . ? C29 H36 0.9900 . ? C29 H37 0.9900 . ? C30 C31 1.417(6) . ? C30 C35 1.417(6) . ? C31 C32 1.390(7) . ? C31 C45 1.538(7) . ? C32 C33 1.385(7) . ? C32 H38 0.9500 . ? C33 C34 1.391(7) . ? C33 C49 1.502(7) . ? C34 C35 1.384(6) . ? C34 H39 0.9500 . ? C36 C38 1.524(7) . ? C36 C37 1.538(7) . ? C36 C39 1.540(7) . ? C37 H40 0.9800 . ? C37 H41 0.9800 . ? C37 H42 0.9800 . ? C38 H43 0.9800 . ? C38 H44 0.9800 . ? C38 H45 0.9800 . ? C39 H46 0.9800 . ? C39 H47 0.9800 . ? C39 H48 0.9800 . ? C40 H49 0.9800 . ? C40 H50 0.9800 . ? C40 H51 0.9800 . ? C41 C42 1.530(7) . ? C41 C44 1.534(7) . ? C41 C43 1.546(7) . ? C42 H52 0.9800 . ? C42 H53 0.9800 . ? C42 H54 0.9800 . ? C43 H55 0.9800 . ? C43 H56 0.9800 . ? C43 H57 0.9800 . ? C44 H58 0.9800 . ? C44 H59 0.9800 . ? C44 H60 0.9800 . ? C45 C48 1.534(7) . ? C45 C46 1.535(7) . ? C45 C47 1.542(7) . ? C46 H61 0.9800 . ? C46 H62 0.9800 . ? C46 H63 0.9800 . ? C47 H64 0.9800 . ? C47 H65 0.9800 . ? C47 H66 0.9800 . ? C48 H67 0.9800 . ? C48 H68 0.9800 . ? C48 H69 0.9800 . ? C49 H70 0.9800 . ? C49 H71 0.9800 . ? C49 H72 0.9800 . ? C50 C51 1.424(6) . ? C50 C55 1.426(6) . ? C51 C52 1.390(6) . ? C51 C70 1.545(7) . ? C52 C53 1.386(7) . ? C52 H73 0.9500 . ? C53 C54 1.382(7) . ? C53 C74 1.511(7) . ? C54 C55 1.393(6) . ? C54 H74 0.9500 . ? C55 C56 1.532(6) . ? C56 C58 1.508(6) . ? C56 H75 0.9900 . ? C56 H76 0.9900 . ? C57 C58 1.392(6) . ? C57 C62 1.403(6) . ? C58 C59 1.377(6) . ? C59 C60 1.405(6) . ? C59 H77 0.9500 . ? C60 C61 1.398(6) . ? C60 C75 1.537(6) . ? C61 C62 1.403(6) . ? C61 H78 0.9500 . ? C62 C63 1.502(6) . ? C63 C69 1.493(6) . ? C63 H79 1.0000 . ? C64 C65 1.393(6) . ? C64 C69 1.396(6) . ? C65 C66 1.401(6) . ? C65 C79 1.534(7) . ? C66 C67 1.387(7) . ? C66 H80 0.9500 . ? C67 C68 1.383(7) . ? C67 C83 1.513(7) . ? C68 C69 1.397(6) . ? C68 H81 0.9500 . ? C70 C72 1.531(7) . ? C70 C71 1.533(7) . ? C70 C73 1.550(7) . ? C71 H82 0.9800 . ? C71 H83 0.9800 . ? C71 H84 0.9800 . ? C72 H85 0.9800 . ? C72 H86 0.9800 . ? C72 H87 0.9800 . ? C73 H88 0.9800 . ? C73 H89 0.9800 . ? C73 H90 0.9800 . ? C74 H91 0.9800 . ? C74 H92 0.9800 . ? C74 H93 0.9800 . ? C75 C78 1.532(7) . ? C75 C77 1.534(7) . ? C75 C76 1.543(7) . ? C76 H94 0.9800 . ? C76 H95 0.9800 . ? C76 H96 0.9800 . ? C77 H97 0.9800 . ? C77 H98 0.9800 . ? C77 H99 0.9800 . ? C78 H100 0.9800 . ? C78 H101 0.9800 . ? C78 H102 0.9800 . ? C79 C81 1.524(7) . ? C79 C82 1.525(7) . ? C79 C80 1.528(7) . ? C80 H103 0.9800 . ? C80 H104 0.9800 . ? C80 H105 0.9800 . ? C81 H106 0.9800 . ? C81 H107 0.9800 . ? C81 H108 0.9800 . ? C82 H109 0.9800 . ? C82 H110 0.9800 . ? C82 H111 0.9800 . ? C83 H112 0.9800 . ? C83 H113 0.9800 . ? C83 H114 0.9800 . ? C84 C85 1.421(11) . ? C84 H115 0.9900 . ? C84 H116 0.9900 . ? C85 C86 1.456(11) . ? C85 H117 0.9900 . ? C85 H118 0.9900 . ? C86 C88 1.395(19) . ? C86 C87 1.596(15) . ? C86 H119 0.9900 . ? C86 H120 0.9900 . ? C86 H121 0.9900 . ? C86 H122 0.9900 . ? C87 H123 0.9900 . ? C87 H124 0.9900 . ? C88 H125 0.9900 . ? C88 H126 0.9900 . ? C89 C90 1.544(12) . ? C89 H127 0.9800 . ? C89 H128 0.9800 . ? C89 H129 0.9800 . ? C90 C91 1.490(10) . ? C90 H130 0.9900 . ? C90 H131 0.9900 . ? C91 C92 1.490(10) . ? C91 H132 0.9900 . ? C91 H133 0.9900 . ? C92 C93 1.540(10) . ? C92 H134 0.9900 . ? C92 H135 0.9900 . ? C93 H136 0.9800 . ? C93 H137 0.9800 . ? C93 H138 0.9800 . ? C94 C95 1.494(11) . ? C94 H139 0.9800 . ? C94 H140 0.9800 . ? C94 H141 0.9800 . ? C95 C96 1.437(12) . ? C95 H142 0.9900 . ? C95 H143 0.9900 . ? C96 C97 1.450(11) . ? C96 H144 0.9900 . ? C96 H145 0.9900 . ? C97 C98 1.510(12) . ? C97 H146 0.9900 . ? C97 H147 0.9900 . ? C98 H148 0.9800 . ? C98 H149 0.9800 . ? C98 H150 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 167.53(13) . . ? O3 Ta1 O2 88.99(12) . . ? O1 Ta1 O2 86.54(12) . . ? O3 Ta1 N2 95.70(14) . . ? O1 Ta1 N2 96.09(14) . . ? O2 Ta1 N2 130.00(13) . . ? O3 Ta1 C1 88.61(15) . . ? O1 Ta1 C1 85.67(15) . . ? O2 Ta1 C1 131.56(15) . . ? N2 Ta1 C1 98.37(16) . . ? O3 Ta1 C6 99.84(14) . . ? O1 Ta1 C6 92.07(14) . . ? O2 Ta1 C6 93.76(14) . . ? N2 Ta1 C6 36.35(15) . . ? C1 Ta1 C6 134.23(17) . . ? O3 Ta1 N1 84.86(13) . . ? O1 Ta1 N1 84.30(13) . . ? O2 Ta1 N1 98.53(13) . . ? N2 Ta1 N1 131.46(14) . . ? C1 Ta1 N1 33.10(16) . . ? C6 Ta1 N1 166.93(15) . . ? O6 Ta2 N3 107.06(14) . . ? O6 Ta2 O4 96.09(13) . . ? N3 Ta2 O4 103.44(15) . . ? O6 Ta2 O5 149.44(13) . . ? N3 Ta2 O5 101.67(14) . . ? O4 Ta2 O5 87.06(13) . . ? O6 Ta2 C63 76.75(14) . . ? N3 Ta2 C63 128.98(16) . . ? O4 Ta2 C63 127.13(15) . . ? O5 Ta2 C63 77.22(14) . . ? O6 Ta2 C11 97.27(14) . . ? N3 Ta2 C11 39.48(15) . . ? O4 Ta2 C11 142.90(15) . . ? O5 Ta2 C11 98.30(14) . . ? C63 Ta2 C11 89.66(16) . . ? O6 Ta2 C57 117.51(14) . . ? N3 Ta2 C57 135.23(15) . . ? O4 Ta2 C57 76.82(13) . . ? O5 Ta2 C57 33.84(13) . . ? C63 Ta2 C57 62.20(15) . . ? C11 Ta2 C57 125.36(15) . . ? O6 Ta2 C62 89.60(13) . . ? N3 Ta2 C62 154.12(14) . . ? O4 Ta2 C62 94.04(14) . . ? O5 Ta2 C62 59.85(13) . . ? C63 Ta2 C62 34.89(14) . . ? C11 Ta2 C62 120.46(15) . . ? C57 Ta2 C62 31.74(14) . . ? O6 Ta2 K1 156.45(9) . . ? N3 Ta2 K1 61.17(11) . . ? O4 Ta2 K1 69.37(10) . . ? O5 Ta2 K1 51.40(9) . . ? C63 Ta2 K1 126.76(11) . . ? C11 Ta2 K1 85.44(11) . . ? C57 Ta2 K1 78.25(10) . . ? C62 Ta2 K1 109.26(10) . . ? O2 K1 O7 113.65(14) . . ? O2 K1 O5 78.30(10) . . ? O7 K1 O5 163.16(14) . . ? O2 K1 C23 26.42(10) . . ? O7 K1 C23 92.54(14) . . ? O5 K1 C23 95.01(11) . . ? O2 K1 N3 84.71(10) . . ? O7 K1 N3 127.38(14) . . ? O5 K1 N3 63.30(10) . . ? C23 K1 N3 110.54(11) . . ? O2 K1 C55 140.40(11) . . ? O7 K1 C55 94.87(14) . . ? O5 K1 C55 69.23(10) . . ? C23 K1 C55 134.85(12) . . ? N3 K1 C55 99.72(11) . . ? O2 K1 O4 126.36(9) . . ? O7 K1 O4 119.35(13) . . ? O5 K1 O4 52.24(8) . . ? C23 K1 O4 147.22(11) . . ? N3 K1 O4 57.26(9) . . ? C55 K1 O4 42.46(9) . . ? O2 K1 C56 114.47(11) . . ? O7 K1 C56 109.70(14) . . ? O5 K1 C56 53.49(10) . . ? C23 K1 C56 110.79(12) . . ? N3 K1 C56 105.08(11) . . ? C55 K1 C56 26.26(11) . . ? O4 K1 C56 53.97(10) . . ? O2 K1 C84 134.41(15) . . ? O7 K1 C84 21.59(16) . . ? O5 K1 C84 143.15(15) . . ? C23 K1 C84 110.95(15) . . ? N3 K1 C84 125.16(15) . . ? C55 K1 C84 73.93(15) . . ? O4 K1 C84 99.21(14) . . ? C56 K1 C84 91.95(16) . . ? O2 K1 C50 145.80(11) . . ? O7 K1 C50 100.26(14) . . ? O5 K1 C50 67.61(10) . . ? C23 K1 C50 155.53(12) . . ? N3 K1 C50 77.89(11) . . ? C55 K1 C50 24.02(11) . . ? O4 K1 C50 22.68(9) . . ? C56 K1 C50 45.18(11) . . ? C84 K1 C50 78.97(15) . . ? O2 K1 Ta2 93.94(7) . . ? O7 K1 Ta2 146.93(12) . . ? O5 K1 Ta2 34.73(6) . . ? C23 K1 Ta2 118.48(9) . . ? N3 K1 Ta2 33.86(7) . . ? C55 K1 Ta2 71.99(8) . . ? O4 K1 Ta2 33.56(5) . . ? C56 K1 Ta2 71.60(8) . . ? C84 K1 Ta2 130.57(13) . . ? C50 K1 Ta2 56.08(8) . . ? O2 K1 C28 42.48(10) . . ? O7 K1 C28 94.69(14) . . ? O5 K1 C28 86.55(10) . . ? C23 K1 C28 23.10(11) . . ? N3 K1 C28 124.74(11) . . ? C55 K1 C28 111.77(11) . . ? O4 K1 C28 134.84(10) . . ? C56 K1 C28 88.52(11) . . ? C84 K1 C28 107.05(15) . . ? C50 K1 C28 133.70(11) . . ? Ta2 K1 C28 118.31(8) . . ? C1 N1 C2 125.2(4) . . ? C1 N1 Ta1 68.2(3) . . ? C2 N1 Ta1 166.4(3) . . ? C6 N2 C7 130.1(4) . . ? C6 N2 Ta1 74.6(3) . . ? C7 N2 Ta1 154.8(3) . . ? C11 N3 C12 119.9(4) . . ? C11 N3 Ta2 81.7(2) . . ? C12 N3 Ta2 147.8(3) . . ? C11 N3 K1 120.3(3) . . ? C12 N3 K1 101.2(3) . . ? Ta2 N3 K1 84.97(13) . . ? C16 O1 Ta1 140.2(3) . . ? C23 O2 Ta1 128.6(3) . . ? C23 O2 K1 95.3(2) . . ? Ta1 O2 K1 135.60(14) . . ? C30 O3 Ta1 147.7(3) . . ? C50 O4 Ta2 159.3(3) . . ? C50 O4 K1 84.0(2) . . ? Ta2 O4 K1 77.07(10) . . ? C57 O5 Ta2 92.9(2) . . ? C57 O5 K1 135.8(3) . . ? Ta2 O5 K1 93.87(11) . . ? C64 O6 Ta2 123.6(3) . . ? C84 O7 C87 106.0(6) . . ? C84 O7 C88 106.9(8) . . ? C84 O7 K1 114.7(4) . . ? C87 O7 K1 139.2(5) . . ? C88 O7 K1 127.2(8) . . ? N1 C1 Ta1 78.6(3) . . ? N1 C1 H1 140.7 . . ? Ta1 C1 H1 140.7 . . ? N1 C2 C4 109.2(4) . . ? N1 C2 C5 106.8(4) . . ? C4 C2 C5 111.1(4) . . ? N1 C2 C3 108.8(4) . . ? C4 C2 C3 109.6(4) . . ? C5 C2 C3 111.3(4) . . ? C2 C3 H2 109.5 . . ? C2 C3 H3 109.5 . . ? H2 C3 H3 109.5 . . ? C2 C3 H4 109.5 . . ? H2 C3 H4 109.5 . . ? H3 C3 H4 109.5 . . ? C2 C4 H5 109.5 . . ? C2 C4 H6 109.5 . . ? H5 C4 H6 109.5 . . ? C2 C4 H7 109.5 . . ? H5 C4 H7 109.5 . . ? H6 C4 H7 109.5 . . ? C2 C5 H8 109.5 . . ? C2 C5 H9 109.5 . . ? H8 C5 H9 109.5 . . ? C2 C5 H10 109.5 . . ? H8 C5 H10 109.5 . . ? H9 C5 H10 109.5 . . ? N2 C6 C11 132.1(4) . . ? N2 C6 Ta1 69.1(2) . . ? C11 C6 Ta1 158.8(3) . . ? N2 C7 C10 108.9(4) . . ? N2 C7 C8 108.4(4) . . ? C10 C7 C8 109.6(4) . . ? N2 C7 C9 110.7(4) . . ? C10 C7 C9 109.3(4) . . ? C8 C7 C9 109.9(4) . . ? C7 C8 H11 109.5 . . ? C7 C8 H12 109.5 . . ? H11 C8 H12 109.5 . . ? C7 C8 H13 109.5 . . ? H11 C8 H13 109.5 . . ? H12 C8 H13 109.5 . . ? C7 C9 H14 109.5 . . ? C7 C9 H15 109.5 . . ? H14 C9 H15 109.5 . . ? C7 C9 H16 109.5 . . ? H14 C9 H16 109.5 . . ? H15 C9 H16 109.5 . . ? C7 C10 H17 109.5 . . ? C7 C10 H18 109.5 . . ? H17 C10 H18 109.5 . . ? C7 C10 H19 109.5 . . ? H17 C10 H19 109.5 . . ? H18 C10 H19 109.5 . . ? C6 C11 N3 119.8(4) . . ? C6 C11 Ta2 116.9(3) . . ? N3 C11 Ta2 58.9(2) . . ? C6 C11 H20 116.3 . . ? N3 C11 H20 116.3 . . ? Ta2 C11 H20 116.3 . . ? N3 C12 C15 109.9(4) . . ? N3 C12 C13 108.9(4) . . ? C15 C12 C13 110.0(4) . . ? N3 C12 C14 108.8(4) . . ? C15 C12 C14 108.9(4) . . ? C13 C12 C14 110.3(4) . . ? C12 C13 H21 109.5 . . ? C12 C13 H22 109.5 . . ? H21 C13 H22 109.5 . . ? C12 C13 H23 109.5 . . ? H21 C13 H23 109.5 . . ? H22 C13 H23 109.5 . . ? C12 C14 H24 109.5 . . ? C12 C14 H25 109.5 . . ? H24 C14 H25 109.5 . . ? C12 C14 H26 109.5 . . ? H24 C14 H26 109.5 . . ? H25 C14 H26 109.5 . . ? C12 C15 H27 109.5 . . ? C12 C15 H28 109.5 . . ? H27 C15 H28 109.5 . . ? C12 C15 H29 109.5 . . ? H27 C15 H29 109.5 . . ? H28 C15 H29 109.5 . . ? O1 C16 C21 120.4(4) . . ? O1 C16 C17 120.5(4) . . ? C21 C16 C17 119.0(4) . . ? C18 C17 C16 116.7(4) . . ? C18 C17 C36 120.5(4) . . ? C16 C17 C36 122.4(4) . . ? C19 C18 C17 124.0(5) . . ? C19 C18 H30 118.0 . . ? C17 C18 H30 118.0 . . ? C18 C19 C20 116.7(5) . . ? C18 C19 C40 121.7(5) . . ? C20 C19 C40 121.5(5) . . ? C21 C20 C19 122.3(5) . . ? C21 C20 H31 118.9 . . ? C19 C20 H31 118.9 . . ? C20 C21 C16 119.4(4) . . ? C20 C21 C22 118.0(4) . . ? C16 C21 C22 122.4(4) . . ? C24 C22 C21 116.1(4) . . ? C24 C22 H32 108.3 . . ? C21 C22 H32 108.3 . . ? C24 C22 H33 108.3 . . ? C21 C22 H33 108.3 . . ? H32 C22 H33 107.4 . . ? O2 C23 C24 119.4(4) . . ? O2 C23 C28 119.6(4) . . ? C24 C23 C28 120.8(4) . . ? O2 C23 K1 58.3(2) . . ? C24 C23 K1 107.9(3) . . ? C28 C23 K1 98.6(3) . . ? C23 C24 C25 118.8(4) . . ? C23 C24 C22 118.9(4) . . ? C25 C24 C22 122.3(4) . . ? C24 C25 C26 122.2(4) . . ? C24 C25 H34 118.9 . . ? C26 C25 H34 118.9 . . ? C27 C26 C25 117.1(4) . . ? C27 C26 C41 123.8(4) . . ? C25 C26 C41 119.1(4) . . ? C26 C27 C28 122.4(4) . . ? C26 C27 H35 118.8 . . ? C28 C27 H35 118.8 . . ? C23 C28 C27 118.6(4) . . ? C23 C28 C29 118.2(4) . . ? C27 C28 C29 123.2(4) . . ? C23 C28 K1 58.3(2) . . ? C27 C28 K1 128.9(3) . . ? C29 C28 K1 82.4(2) . . ? C35 C29 C28 115.9(4) . . ? C35 C29 H36 108.3 . . ? C28 C29 H36 108.3 . . ? C35 C29 H37 108.3 . . ? C28 C29 H37 108.3 . . ? H36 C29 H37 107.4 . . ? O3 C30 C31 121.7(4) . . ? O3 C30 C35 119.2(4) . . ? C31 C30 C35 119.0(4) . . ? C32 C31 C30 117.1(4) . . ? C32 C31 C45 118.7(4) . . ? C30 C31 C45 124.2(4) . . ? C33 C32 C31 124.3(5) . . ? C33 C32 H38 117.9 . . ? C31 C32 H38 117.9 . . ? C32 C33 C34 116.9(4) . . ? C32 C33 C49 121.6(5) . . ? C34 C33 C49 121.4(5) . . ? C35 C34 C33 121.8(5) . . ? C35 C34 H39 119.1 . . ? C33 C34 H39 119.1 . . ? C34 C35 C30 119.6(4) . . ? C34 C35 C29 117.8(4) . . ? C30 C35 C29 122.4(4) . . ? C38 C36 C17 111.1(4) . . ? C38 C36 C37 111.6(4) . . ? C17 C36 C37 108.0(4) . . ? C38 C36 C39 107.1(4) . . ? C17 C36 C39 111.9(4) . . ? C37 C36 C39 107.1(4) . . ? C36 C37 H40 109.5 . . ? C36 C37 H41 109.5 . . ? H40 C37 H41 109.5 . . ? C36 C37 H42 109.5 . . ? H40 C37 H42 109.5 . . ? H41 C37 H42 109.5 . . ? C36 C38 H43 109.5 . . ? C36 C38 H44 109.5 . . ? H43 C38 H44 109.5 . . ? C36 C38 H45 109.5 . . ? H43 C38 H45 109.5 . . ? H44 C38 H45 109.5 . . ? C36 C39 H46 109.5 . . ? C36 C39 H47 109.5 . . ? H46 C39 H47 109.5 . . ? C36 C39 H48 109.5 . . ? H46 C39 H48 109.5 . . ? H47 C39 H48 109.5 . . ? C19 C40 H49 109.5 . . ? C19 C40 H50 109.5 . . ? H49 C40 H50 109.5 . . ? C19 C40 H51 109.5 . . ? H49 C40 H51 109.5 . . ? H50 C40 H51 109.5 . . ? C42 C41 C26 112.4(4) . . ? C42 C41 C44 108.1(4) . . ? C26 C41 C44 110.3(4) . . ? C42 C41 C43 108.2(4) . . ? C26 C41 C43 108.8(4) . . ? C44 C41 C43 109.0(4) . . ? C41 C42 H52 109.5 . . ? C41 C42 H53 109.5 . . ? H52 C42 H53 109.5 . . ? C41 C42 H54 109.5 . . ? H52 C42 H54 109.5 . . ? H53 C42 H54 109.5 . . ? C41 C43 H55 109.5 . . ? C41 C43 H56 109.5 . . ? H55 C43 H56 109.5 . . ? C41 C43 H57 109.5 . . ? H55 C43 H57 109.5 . . ? H56 C43 H57 109.5 . . ? C41 C44 H58 109.5 . . ? C41 C44 H59 109.5 . . ? H58 C44 H59 109.5 . . ? C41 C44 H60 109.5 . . ? H58 C44 H60 109.5 . . ? H59 C44 H60 109.5 . . ? C48 C45 C46 109.9(4) . . ? C48 C45 C31 110.5(4) . . ? C46 C45 C31 110.3(4) . . ? C48 C45 C47 108.0(4) . . ? C46 C45 C47 106.0(4) . . ? C31 C45 C47 112.0(4) . . ? C45 C46 H61 109.5 . . ? C45 C46 H62 109.5 . . ? H61 C46 H62 109.5 . . ? C45 C46 H63 109.5 . . ? H61 C46 H63 109.5 . . ? H62 C46 H63 109.5 . . ? C45 C47 H64 109.5 . . ? C45 C47 H65 109.5 . . ? H64 C47 H65 109.5 . . ? C45 C47 H66 109.5 . . ? H64 C47 H66 109.5 . . ? H65 C47 H66 109.5 . . ? C45 C48 H67 109.5 . . ? C45 C48 H68 109.5 . . ? H67 C48 H68 109.5 . . ? C45 C48 H69 109.5 . . ? H67 C48 H69 109.5 . . ? H68 C48 H69 109.5 . . ? C33 C49 H70 109.5 . . ? C33 C49 H71 109.5 . . ? H70 C49 H71 109.5 . . ? C33 C49 H72 109.5 . . ? H70 C49 H72 109.5 . . ? H71 C49 H72 109.5 . . ? O4 C50 C51 119.1(4) . . ? O4 C50 C55 121.7(4) . . ? C51 C50 C55 119.2(4) . . ? O4 C50 K1 73.4(2) . . ? C51 C50 K1 127.8(3) . . ? C55 C50 K1 72.6(3) . . ? C52 C51 C50 117.8(4) . . ? C52 C51 C70 121.3(4) . . ? C50 C51 C70 120.5(4) . . ? C53 C52 C51 123.4(5) . . ? C53 C52 H73 118.3 . . ? C51 C52 H73 118.3 . . ? C54 C53 C52 116.9(4) . . ? C54 C53 C74 121.2(5) . . ? C52 C53 C74 121.8(5) . . ? C53 C54 C55 123.6(5) . . ? C53 C54 H74 118.2 . . ? C55 C54 H74 118.2 . . ? C54 C55 C50 117.5(4) . . ? C54 C55 C56 115.8(4) . . ? C50 C55 C56 126.6(4) . . ? C54 C55 K1 112.2(3) . . ? C50 C55 K1 83.4(3) . . ? C56 C55 K1 78.9(2) . . ? C58 C56 C55 115.1(4) . . ? C58 C56 K1 109.5(3) . . ? C55 C56 K1 74.8(2) . . ? C58 C56 H75 108.5 . . ? C55 C56 H75 108.5 . . ? K1 C56 H75 135.4 . . ? C58 C56 H76 108.5 . . ? C55 C56 H76 108.5 . . ? H75 C56 H76 107.5 . . ? O5 C57 C58 121.1(4) . . ? O5 C57 C62 116.2(4) . . ? C58 C57 C62 121.5(4) . . ? O5 C57 Ta2 53.26(19) . . ? C58 C57 Ta2 127.5(3) . . ? C62 C57 Ta2 79.6(3) . . ? C59 C58 C57 118.4(4) . . ? C59 C58 C56 123.1(4) . . ? C57 C58 C56 118.1(4) . . ? C58 C59 C60 122.4(4) . . ? C58 C59 H77 118.8 . . ? C60 C59 H77 118.8 . . ? C61 C60 C59 117.5(4) . . ? C61 C60 C75 120.0(4) . . ? C59 C60 C75 122.3(4) . . ? C60 C61 C62 121.6(4) . . ? C60 C61 H78 119.2 . . ? C62 C61 H78 119.2 . . ? C61 C62 C57 117.9(4) . . ? C61 C62 C63 127.0(4) . . ? C57 C62 C63 114.3(4) . . ? C61 C62 Ta2 137.9(3) . . ? C57 C62 Ta2 68.7(3) . . ? C63 C62 Ta2 57.8(2) . . ? C69 C63 C62 115.5(4) . . ? C69 C63 Ta2 109.5(3) . . ? C62 C63 Ta2 87.3(3) . . ? C69 C63 H79 113.9 . . ? C62 C63 H79 113.9 . . ? Ta2 C63 H79 113.9 . . ? O6 C64 C65 122.9(4) . . ? O6 C64 C69 114.5(4) . . ? C65 C64 C69 122.6(4) . . ? C64 C65 C66 116.3(4) . . ? C64 C65 C79 122.1(4) . . ? C66 C65 C79 121.6(4) . . ? C67 C66 C65 123.0(4) . . ? C67 C66 H80 118.5 . . ? C65 C66 H80 118.5 . . ? C68 C67 C66 118.4(4) . . ? C68 C67 C83 119.9(5) . . ? C66 C67 C83 121.6(5) . . ? C67 C68 C69 121.2(5) . . ? C67 C68 H81 119.4 . . ? C69 C68 H81 119.4 . . ? C64 C69 C68 118.3(4) . . ? C64 C69 C63 114.9(4) . . ? C68 C69 C63 126.8(4) . . ? C72 C70 C71 109.4(4) . . ? C72 C70 C51 108.7(4) . . ? C71 C70 C51 113.9(4) . . ? C72 C70 C73 106.9(4) . . ? C71 C70 C73 106.3(4) . . ? C51 C70 C73 111.5(4) . . ? C70 C71 H82 109.5 . . ? C70 C71 H83 109.5 . . ? H82 C71 H83 109.5 . . ? C70 C71 H84 109.5 . . ? H82 C71 H84 109.5 . . ? H83 C71 H84 109.5 . . ? C70 C72 H85 109.5 . . ? C70 C72 H86 109.5 . . ? H85 C72 H86 109.5 . . ? C70 C72 H87 109.5 . . ? H85 C72 H87 109.5 . . ? H86 C72 H87 109.5 . . ? C70 C73 H88 109.5 . . ? C70 C73 H89 109.5 . . ? H88 C73 H89 109.5 . . ? C70 C73 H90 109.5 . . ? H88 C73 H90 109.5 . . ? H89 C73 H90 109.5 . . ? C53 C74 H91 109.5 . . ? C53 C74 H92 109.5 . . ? H91 C74 H92 109.5 . . ? C53 C74 H93 109.5 . . ? H91 C74 H93 109.5 . . ? H92 C74 H93 109.5 . . ? C78 C75 C77 109.7(4) . . ? C78 C75 C60 112.1(4) . . ? C77 C75 C60 108.5(4) . . ? C78 C75 C76 107.5(4) . . ? C77 C75 C76 108.9(4) . . ? C60 C75 C76 110.1(4) . . ? C75 C76 H94 109.5 . . ? C75 C76 H95 109.5 . . ? H94 C76 H95 109.5 . . ? C75 C76 H96 109.5 . . ? H94 C76 H96 109.5 . . ? H95 C76 H96 109.5 . . ? C75 C77 H97 109.5 . . ? C75 C77 H98 109.5 . . ? H97 C77 H98 109.5 . . ? C75 C77 H99 109.5 . . ? H97 C77 H99 109.5 . . ? H98 C77 H99 109.5 . . ? C75 C78 H100 109.5 . . ? C75 C78 H101 109.5 . . ? H100 C78 H101 109.5 . . ? C75 C78 H102 109.5 . . ? H100 C78 H102 109.5 . . ? H101 C78 H102 109.5 . . ? C81 C79 C82 108.9(4) . . ? C81 C79 C80 110.1(5) . . ? C82 C79 C80 106.4(4) . . ? C81 C79 C65 108.8(4) . . ? C82 C79 C65 112.7(4) . . ? C80 C79 C65 109.9(4) . . ? C79 C80 H103 109.5 . . ? C79 C80 H104 109.5 . . ? H103 C80 H104 109.5 . . ? C79 C80 H105 109.5 . . ? H103 C80 H105 109.5 . . ? H104 C80 H105 109.5 . . ? C79 C81 H106 109.5 . . ? C79 C81 H107 109.5 . . ? H106 C81 H107 109.5 . . ? C79 C81 H108 109.5 . . ? H106 C81 H108 109.5 . . ? H107 C81 H108 109.5 . . ? C79 C82 H109 109.5 . . ? C79 C82 H110 109.5 . . ? H109 C82 H110 109.5 . . ? C79 C82 H111 109.5 . . ? H109 C82 H111 109.5 . . ? H110 C82 H111 109.5 . . ? C67 C83 H112 109.5 . . ? C67 C83 H113 109.5 . . ? H112 C83 H113 109.5 . . ? C67 C83 H114 109.5 . . ? H112 C83 H114 109.5 . . ? H113 C83 H114 109.5 . . ? O7 C84 C85 109.0(7) . . ? C85 C84 K1 147.3(6) . . ? O7 C84 H115 109.9 . . ? C85 C84 H115 109.9 . . ? K1 C84 H115 98.6 . . ? O7 C84 H116 109.9 . . ? C85 C84 H116 109.9 . . ? K1 C84 H116 74.5 . . ? H115 C84 H116 108.3 . . ? C84 C85 C86 107.3(8) . . ? C84 C85 H117 110.3 . . ? C86 C85 H117 110.3 . . ? C84 C85 H118 110.3 . . ? C86 C85 H118 110.3 . . ? H117 C85 H118 108.5 . . ? C88 C86 C85 109.3(11) . . ? C85 C86 C87 100.0(8) . . ? C88 C86 H119 129.7 . . ? C85 C86 H119 111.8 . . ? C87 C86 H119 111.8 . . ? C88 C86 H120 80.0 . . ? C85 C86 H120 111.8 . . ? C87 C86 H120 111.8 . . ? H119 C86 H120 109.5 . . ? C88 C86 H121 109.8 . . ? C85 C86 H121 109.8 . . ? C87 C86 H121 139.6 . . ? H119 C86 H121 82.1 . . ? C88 C86 H122 109.8 . . ? C85 C86 H122 109.8 . . ? C87 C86 H122 85.5 . . ? H120 C86 H122 130.7 . . ? H121 C86 H122 108.3 . . ? O7 C87 C86 98.5(8) . . ? O7 C87 H123 112.1 . . ? C86 C87 H123 112.1 . . ? O7 C87 H124 112.1 . . ? C86 C87 H124 112.1 . . ? H123 C87 H124 109.7 . . ? C86 C88 O7 106.0(13) . . ? C86 C88 H125 110.5 . . ? O7 C88 H125 110.5 . . ? C86 C88 H126 110.5 . . ? O7 C88 H126 110.5 . . ? H125 C88 H126 108.7 . . ? C90 C89 H127 109.5 . . ? C90 C89 H128 109.5 . . ? H127 C89 H128 109.5 . . ? C90 C89 H129 109.5 . . ? H127 C89 H129 109.5 . . ? H128 C89 H129 109.5 . . ? C91 C90 C89 111.7(7) . . ? C91 C90 H130 109.3 . . ? C89 C90 H130 109.3 . . ? C91 C90 H131 109.3 . . ? C89 C90 H131 109.3 . . ? H130 C90 H131 107.9 . . ? C92 C91 C90 113.2(7) . . ? C92 C91 H132 108.9 . . ? C90 C91 H132 108.9 . . ? C92 C91 H133 108.9 . . ? C90 C91 H133 108.9 . . ? H132 C91 H133 107.8 . . ? C91 C92 C93 112.5(7) . . ? C91 C92 H134 109.1 . . ? C93 C92 H134 109.1 . . ? C91 C92 H135 109.1 . . ? C93 C92 H135 109.1 . . ? H134 C92 H135 107.8 . . ? C92 C93 H136 109.5 . . ? C92 C93 H137 109.5 . . ? H136 C93 H137 109.5 . . ? C92 C93 H138 109.5 . . ? H136 C93 H138 109.5 . . ? H137 C93 H138 109.5 . . ? C95 C94 H139 109.5 . . ? C95 C94 H140 109.5 . . ? H139 C94 H140 109.5 . . ? C95 C94 H141 109.5 . . ? H139 C94 H141 109.5 . . ? H140 C94 H141 109.5 . . ? C96 C95 C94 122.5(8) . . ? C96 C95 H142 106.7 . . ? C94 C95 H142 106.7 . . ? C96 C95 H143 106.7 . . ? C94 C95 H143 106.7 . . ? H142 C95 H143 106.6 . . ? C95 C96 C97 121.6(8) . . ? C95 C96 H144 106.9 . . ? C97 C96 H144 106.9 . . ? C95 C96 H145 106.9 . . ? C97 C96 H145 106.9 . . ? H144 C96 H145 106.7 . . ? C96 C97 C98 115.6(8) . . ? C96 C97 H146 108.4 . . ? C98 C97 H146 108.4 . . ? C96 C97 H147 108.4 . . ? C98 C97 H147 108.4 . . ? H146 C97 H147 107.5 . . ? C97 C98 H148 109.5 . . ? C97 C98 H149 109.5 . . ? H148 C98 H149 109.5 . . ? C97 C98 H150 109.5 . . ? H148 C98 H150 109.5 . . ? H149 C98 H150 109.5 . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 1.306 _refine_diff_density_min -0.903 _refine_diff_density_rms 0.123