# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 897182' #TrackingRef '15928_web_deposit_cif_file_0_PascalGuillo_1354754392.CCDC 897182.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H78 Cl O12 Si7 Ta' _chemical_formula_weight 1140.04 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6900(5) _cell_length_b 19.0583(6) _cell_length_c 21.3387(7) _cell_angle_alpha 105.251(1) _cell_angle_beta 107.430(2) _cell_angle_gamma 100.373(1) _cell_volume 5277.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9871 _cell_measurement_theta_min 2.8195 _cell_measurement_theta_max 25.368 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.435 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2360 _exptl_absorpt_coefficient_mu 2.344 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7353 _exptl_absorpt_correction_T_max 0.7997 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex2 CCD' _diffrn_measurement_method '/w and /f scans' _diffrn_detector_area_resol_mean 8.129 _diffrn_reflns_number 59433 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 25.40 _reflns_number_total 19091 _reflns_number_gt 16291 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex2 v. 2009.2.1' _computing_cell_refinement 'Bruker Apex2 v. 2009.2.1' _computing_data_reduction 'Bruker Apex2 v. 2009.2.1' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEP-32 _computing_publication_material CIFTAB _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^)+(0.0667P)^2^+5.0491P] 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 19091 _refine_ls_number_parameters 1101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0367 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.1117 _refine_ls_wR_factor_gt 0.0895 _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_restrained_S_all 1.137 _refine_ls_shift/su_max 0.032 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7363(3) 0.3709(2) 0.4237(2) 0.0153(8) Uani 1 1 d . . . C2 C 0.6550(3) 0.3859(2) 0.44192(19) 0.0145(8) Uani 1 1 d . . . C3 C 0.6069(3) 0.4249(2) 0.4013(2) 0.0195(9) Uani 1 1 d . . . C4 C 0.6542(3) 0.4313(2) 0.3528(2) 0.0178(9) Uani 1 1 d . . . C5 C 0.7356(3) 0.4000(2) 0.3681(2) 0.0172(8) Uani 1 1 d . . . C6 C 0.8094(3) 0.3346(2) 0.4567(2) 0.0242(9) Uani 1 1 d . . . H6A H 0.8485 0.3671 0.5050 0.036 Uiso 1 1 calc R . . H6B H 0.8538 0.3272 0.4307 0.036 Uiso 1 1 calc R . . H6C H 0.7742 0.2854 0.4560 0.036 Uiso 1 1 calc R . . C7 C 0.6320(3) 0.3684(2) 0.5018(2) 0.0258(10) Uani 1 1 d . . . H7A H 0.6234 0.4136 0.5317 0.039 Uiso 1 1 calc R . . H7B H 0.6870 0.3536 0.5293 0.039 Uiso 1 1 calc R . . H7C H 0.5707 0.3268 0.4833 0.039 Uiso 1 1 calc R . . C8 C 0.5273(3) 0.4605(2) 0.4124(2) 0.0232(9) Uani 1 1 d . . . H8A H 0.4837 0.4283 0.4268 0.035 Uiso 1 1 calc R . . H8B H 0.4882 0.4661 0.3687 0.035 Uiso 1 1 calc R . . H8C H 0.5581 0.5105 0.4487 0.035 Uiso 1 1 calc R . . C9 C 0.6228(3) 0.4667(2) 0.2974(2) 0.0240(9) Uani 1 1 d . . . H9A H 0.6362 0.5214 0.3195 0.036 Uiso 1 1 calc R . . H9B H 0.5516 0.4442 0.2701 0.036 Uiso 1 1 calc R . . H9C H 0.6604 0.4575 0.2665 0.036 Uiso 1 1 calc R . . C10 C 0.8078(3) 0.3979(2) 0.3307(2) 0.0216(9) Uani 1 1 d . . . H10A H 0.7721 0.3672 0.2814 0.032 Uiso 1 1 calc R . . H10B H 0.8588 0.3754 0.3518 0.032 Uiso 1 1 calc R . . H10C H 0.8395 0.4495 0.3347 0.032 Uiso 1 1 calc R . . C11 C 0.8668(3) 0.2017(2) 0.3286(2) 0.0181(8) Uani 1 1 d . . . H11A H 0.8848 0.2543 0.3285 0.022 Uiso 1 1 calc R . . H11B H 0.8907 0.2040 0.3778 0.022 Uiso 1 1 calc R . . C12 C 0.9239(3) 0.1568(2) 0.2910(2) 0.0211(9) Uani 1 1 d . . . H12 H 0.9042 0.1582 0.2423 0.025 Uiso 1 1 calc R . . C13 C 1.0353(3) 0.1941(3) 0.3278(3) 0.0369(12) Uani 1 1 d . . . H13A H 1.0559 0.1939 0.3759 0.055 Uiso 1 1 calc R . . H13B H 1.0506 0.2465 0.3282 0.055 Uiso 1 1 calc R . . H13C H 1.0709 0.1659 0.3030 0.055 Uiso 1 1 calc R . . C14 C 0.8988(3) 0.0741(3) 0.2868(3) 0.0301(11) Uani 1 1 d . . . H14A H 0.9398 0.0484 0.2655 0.045 Uiso 1 1 calc R . . H14B H 0.8284 0.0493 0.2583 0.045 Uiso 1 1 calc R . . H14C H 0.9123 0.0716 0.3339 0.045 Uiso 1 1 calc R . . C15 C 0.6322(3) -0.0296(2) 0.3570(2) 0.0159(8) Uani 1 1 d . . . H15A H 0.6569 -0.0067 0.4085 0.019 Uiso 1 1 calc R . . H15B H 0.5717 -0.0718 0.3428 0.019 Uiso 1 1 calc R . . C16 C 0.7116(3) -0.0628(2) 0.3369(2) 0.0191(9) Uani 1 1 d . . . H16 H 0.7685 -0.0195 0.3449 0.023 Uiso 1 1 calc R . . C17 C 0.7512(3) -0.1083(2) 0.3826(2) 0.0247(10) Uani 1 1 d . . . H17A H 0.6965 -0.1504 0.3768 0.037 Uiso 1 1 calc R . . H17B H 0.7809 -0.0754 0.4316 0.037 Uiso 1 1 calc R . . H17C H 0.8018 -0.1285 0.3688 0.037 Uiso 1 1 calc R . . C18 C 0.6730(4) -0.1113(3) 0.2608(2) 0.0297(11) Uani 1 1 d . . . H18A H 0.7242 -0.1337 0.2507 0.045 Uiso 1 1 calc R . . H18B H 0.6560 -0.0800 0.2317 0.045 Uiso 1 1 calc R . . H18C H 0.6135 -0.1518 0.2507 0.045 Uiso 1 1 calc R . . C19 C 0.4136(3) -0.1147(2) 0.1120(2) 0.0175(8) Uani 1 1 d . . . H19A H 0.3650 -0.1252 0.0647 0.021 Uiso 1 1 calc R . . H19B H 0.4719 -0.1309 0.1064 0.021 Uiso 1 1 calc R . . C20 C 0.3663(3) -0.1634(2) 0.1476(2) 0.0185(9) Uani 1 1 d . . . H20 H 0.4040 -0.1407 0.1990 0.022 Uiso 1 1 calc R . . C21 C 0.3735(4) -0.2442(2) 0.1233(3) 0.0321(11) Uani 1 1 d . . . H21A H 0.3449 -0.2737 0.1476 0.048 Uiso 1 1 calc R . . H21B H 0.4435 -0.2434 0.1338 0.048 Uiso 1 1 calc R . . H21C H 0.3368 -0.2676 0.0729 0.048 Uiso 1 1 calc R . . C22 C 0.2593(3) -0.1635(3) 0.1340(3) 0.0356(12) Uani 1 1 d . . . H22A H 0.2205 -0.1865 0.0838 0.053 Uiso 1 1 calc R . . H22B H 0.2559 -0.1113 0.1504 0.053 Uiso 1 1 calc R . . H22C H 0.2320 -0.1928 0.1590 0.053 Uiso 1 1 calc R . . C23 C 0.2442(3) 0.1310(2) 0.1621(2) 0.0160(8) Uani 1 1 d . . . H23A H 0.2573 0.1868 0.1795 0.019 Uiso 1 1 calc R . . H23B H 0.2289 0.1154 0.1112 0.019 Uiso 1 1 calc R . . C24 C 0.1500(3) 0.0959(2) 0.1736(2) 0.0186(9) Uani 1 1 d . . . H24 H 0.1687 0.1026 0.2244 0.022 Uiso 1 1 calc R . . C25 C 0.0705(3) 0.1367(3) 0.1544(3) 0.0290(10) Uani 1 1 d . . . H25A H 0.0494 0.1295 0.1045 0.044 Uiso 1 1 calc R . . H25B H 0.0980 0.1909 0.1814 0.044 Uiso 1 1 calc R . . H25C H 0.0132 0.1157 0.1650 0.044 Uiso 1 1 calc R . . C26 C 0.1086(3) 0.0116(2) 0.1326(3) 0.0292(10) Uani 1 1 d . . . H26A H 0.0525 -0.0098 0.1442 0.044 Uiso 1 1 calc R . . H26B H 0.1607 -0.0136 0.1446 0.044 Uiso 1 1 calc R . . H26C H 0.0860 0.0038 0.0825 0.044 Uiso 1 1 calc R . . C27 C 0.4160(3) 0.1462(2) 0.4262(2) 0.0171(8) Uani 1 1 d . . . H27A H 0.3982 0.0933 0.4258 0.021 Uiso 1 1 calc R . . H27B H 0.4686 0.1767 0.4721 0.021 Uiso 1 1 calc R . . C28 C 0.3248(3) 0.1753(2) 0.4207(2) 0.0225(9) Uani 1 1 d . . . H28 H 0.2761 0.1504 0.3717 0.027 Uiso 1 1 calc R . . C29 C 0.3517(4) 0.2610(3) 0.4359(3) 0.0481(15) Uani 1 1 d . . . H29A H 0.2916 0.2780 0.4303 0.072 Uiso 1 1 calc R . . H29B H 0.3816 0.2731 0.4033 0.072 Uiso 1 1 calc R . . H29C H 0.3994 0.2868 0.4838 0.072 Uiso 1 1 calc R . . C30 C 0.2749(3) 0.1543(3) 0.4689(2) 0.0268(10) Uani 1 1 d . . . H30A H 0.2583 0.0993 0.4584 0.040 Uiso 1 1 calc R . . H30B H 0.2139 0.1705 0.4618 0.040 Uiso 1 1 calc R . . H30C H 0.3202 0.1797 0.5175 0.040 Uiso 1 1 calc R . . C31 C 0.4106(3) 0.2490(2) 0.1032(2) 0.0163(8) Uani 1 1 d . . . H31A H 0.3626 0.2026 0.0661 0.020 Uiso 1 1 calc R . . H31B H 0.3732 0.2755 0.1285 0.020 Uiso 1 1 calc R . . C32 C 0.4559(3) 0.3014(2) 0.0685(2) 0.0175(8) Uani 1 1 d . . . H32 H 0.5190 0.3383 0.1047 0.021 Uiso 1 1 calc R . . C33 C 0.3855(3) 0.3463(3) 0.0431(3) 0.0315(11) Uani 1 1 d . . . H33A H 0.4168 0.3810 0.0239 0.047 Uiso 1 1 calc R . . H33B H 0.3708 0.3756 0.0823 0.047 Uiso 1 1 calc R . . H33C H 0.3235 0.3113 0.0068 0.047 Uiso 1 1 calc R . . C34 C 0.4807(3) 0.2573(3) 0.0085(2) 0.0284(10) Uani 1 1 d . . . H34A H 0.4194 0.2226 -0.0287 0.043 Uiso 1 1 calc R . . H34B H 0.5255 0.2282 0.0250 0.043 Uiso 1 1 calc R . . H34C H 0.5132 0.2926 -0.0095 0.043 Uiso 1 1 calc R . . C35 C 0.6608(3) 0.0777(2) 0.0639(2) 0.0150(8) Uani 1 1 d . . . H35A H 0.6060 0.0475 0.0189 0.018 Uiso 1 1 calc R . . H35B H 0.6927 0.1252 0.0588 0.018 Uiso 1 1 calc R . . C36 C 0.7381(3) 0.0329(2) 0.0772(2) 0.0212(9) Uani 1 1 d . . . H36 H 0.7895 0.0605 0.1250 0.025 Uiso 1 1 calc R . . C37 C 0.6895(4) -0.0459(3) 0.0743(4) 0.0509(16) Uani 1 1 d . . . H37A H 0.6344 -0.0721 0.0294 0.076 Uiso 1 1 calc R . . H37B H 0.6642 -0.0419 0.1123 0.076 Uiso 1 1 calc R . . H37C H 0.7387 -0.0747 0.0793 0.076 Uiso 1 1 calc R . . C38 C 0.7898(3) 0.0279(3) 0.0240(2) 0.0268(10) Uani 1 1 d . . . H38A H 0.8445 0.0053 0.0368 0.040 Uiso 1 1 calc R . . H38B H 0.8162 0.0788 0.0238 0.040 Uiso 1 1 calc R . . H38C H 0.7418 -0.0037 -0.0226 0.040 Uiso 1 1 calc R . . C39 C 0.1676(3) 0.9430(2) 0.3518(2) 0.0218(9) Uani 1 1 d . . . C40 C 0.2483(3) 0.9102(2) 0.3682(2) 0.0202(9) Uani 1 1 d . . . C41 C 0.2460(3) 0.8815(2) 0.4236(2) 0.0183(8) Uani 1 1 d . . . C42 C 0.1643(3) 0.8968(2) 0.44012(19) 0.0150(8) Uani 1 1 d . . . C43 C 0.1184(3) 0.9365(2) 0.3989(2) 0.0197(9) Uani 1 1 d . . . C44 C 0.1406(4) 0.9793(2) 0.2973(2) 0.0350(12) Uani 1 1 d . . . H44A H 0.0718 0.9535 0.2653 0.053 Uiso 1 1 calc R . . H44B H 0.1852 0.9753 0.2712 0.053 Uiso 1 1 calc R . . H44C H 0.1470 1.0328 0.3197 0.053 Uiso 1 1 calc R . . C45 C 0.3219(3) 0.9081(3) 0.3323(2) 0.0305(11) Uani 1 1 d . . . H45A H 0.3593 0.9599 0.3410 0.046 Uiso 1 1 calc R . . H45B H 0.2865 0.8823 0.2820 0.046 Uiso 1 1 calc R . . H45C H 0.3679 0.8805 0.3504 0.046 Uiso 1 1 calc R . . C46 C 0.3187(3) 0.8449(3) 0.4571(3) 0.0331(11) Uani 1 1 d . . . H46A H 0.3588 0.8782 0.5051 0.050 Uiso 1 1 calc R . . H46B H 0.3623 0.8359 0.4308 0.050 Uiso 1 1 calc R . . H46C H 0.2830 0.7965 0.4576 0.050 Uiso 1 1 calc R . . C47 C 0.1361(3) 0.8783(3) 0.4980(2) 0.0286(10) Uani 1 1 d . . . H47A H 0.1801 0.8509 0.5189 0.043 Uiso 1 1 calc R . . H47B H 0.0671 0.8467 0.4787 0.043 Uiso 1 1 calc R . . H47C H 0.1429 0.9254 0.5338 0.043 Uiso 1 1 calc R . . C48 C 0.0394(3) 0.9729(2) 0.4093(2) 0.0274(10) Uani 1 1 d . . . H48A H -0.0034 0.9422 0.4255 0.041 Uiso 1 1 calc R . . H48B H -0.0007 0.9766 0.3650 0.041 Uiso 1 1 calc R . . H48C H 0.0705 1.0238 0.4442 0.041 Uiso 1 1 calc R . . C49 C -0.0854(3) 0.7536(2) 0.0985(2) 0.0168(8) Uani 1 1 d . . . H49A H -0.1334 0.7065 0.0623 0.020 Uiso 1 1 calc R . . H49B H -0.1230 0.7812 0.1226 0.020 Uiso 1 1 calc R . . C50 C -0.0405(3) 0.8033(2) 0.0619(2) 0.0168(8) Uani 1 1 d . . . H50 H 0.0219 0.8415 0.0976 0.020 Uiso 1 1 calc R . . C51 C -0.0137(3) 0.7568(3) 0.0036(2) 0.0266(10) Uani 1 1 d . . . H51A H -0.0744 0.7208 -0.0334 0.040 Uiso 1 1 calc R . . H51B H 0.0315 0.7290 0.0222 0.040 Uiso 1 1 calc R . . H51C H 0.0188 0.7907 -0.0156 0.040 Uiso 1 1 calc R . . C52 C -0.1122(3) 0.8462(3) 0.0329(3) 0.0295(11) Uani 1 1 d . . . H52A H -0.0813 0.8790 0.0121 0.044 Uiso 1 1 calc R . . H52B H -0.1277 0.8771 0.0708 0.044 Uiso 1 1 calc R . . H52C H -0.1737 0.8098 -0.0028 0.044 Uiso 1 1 calc R . . C53 C 0.1575(3) 0.5769(2) 0.0635(2) 0.0138(8) Uani 1 1 d . . . H53A H 0.1017 0.5473 0.0189 0.017 Uiso 1 1 calc R . . H53B H 0.1911 0.6234 0.0578 0.017 Uiso 1 1 calc R . . C54 C 0.2319(3) 0.5298(2) 0.0762(2) 0.0185(9) Uani 1 1 d . . . H54 H 0.2846 0.5569 0.1236 0.022 Uiso 1 1 calc R . . C55 C 0.2819(3) 0.5215(3) 0.0217(2) 0.0258(10) Uani 1 1 d . . . H55A H 0.3336 0.4960 0.0334 0.039 Uiso 1 1 calc R . . H55B H 0.3119 0.5718 0.0218 0.039 Uiso 1 1 calc R . . H55C H 0.2319 0.4915 -0.0246 0.039 Uiso 1 1 calc R . . C56 C 0.1804(4) 0.4519(3) 0.0741(3) 0.0414(13) Uani 1 1 d . . . H56A H 0.1516 0.4576 0.1104 0.062 Uiso 1 1 calc R . . H56B H 0.2290 0.4230 0.0823 0.062 Uiso 1 1 calc R . . H56C H 0.1276 0.4248 0.0283 0.062 Uiso 1 1 calc R . . C57 C 0.3689(3) 0.7011(2) 0.3266(2) 0.0175(8) Uani 1 1 d . . . H57A H 0.3910 0.7533 0.3264 0.021 Uiso 1 1 calc R . . H57B H 0.3925 0.7034 0.3758 0.021 Uiso 1 1 calc R . . C58 C 0.4210(3) 0.6518(2) 0.2882(2) 0.0201(9) Uani 1 1 d . . . H58 H 0.3999 0.6518 0.2391 0.024 Uiso 1 1 calc R . . C59 C 0.5337(3) 0.6855(3) 0.3221(3) 0.0347(12) Uani 1 1 d . . . H59A H 0.5557 0.6883 0.3711 0.052 Uiso 1 1 calc R . . H59B H 0.5518 0.7365 0.3196 0.052 Uiso 1 1 calc R . . H59C H 0.5658 0.6533 0.2974 0.052 Uiso 1 1 calc R . . C60 C 0.3916(4) 0.5699(3) 0.2857(3) 0.0319(11) Uani 1 1 d . . . H60A H 0.4310 0.5417 0.2650 0.048 Uiso 1 1 calc R . . H60B H 0.3208 0.5466 0.2574 0.048 Uiso 1 1 calc R . . H60C H 0.4042 0.5689 0.3332 0.048 Uiso 1 1 calc R . . C61 C 0.1292(3) 0.4816(2) 0.3605(2) 0.0156(8) Uani 1 1 d . . . H61A H 0.1564 0.5053 0.4119 0.019 Uiso 1 1 calc R . . H61B H 0.0686 0.4402 0.3479 0.019 Uiso 1 1 calc R . . C62 C 0.2057(3) 0.4467(2) 0.3383(2) 0.0198(9) Uani 1 1 d . . . H62 H 0.2620 0.4891 0.3438 0.024 Uiso 1 1 calc R . . C63 C 0.1634(4) 0.3953(3) 0.2627(2) 0.0362(12) Uani 1 1 d . . . H63A H 0.2137 0.3723 0.2517 0.054 Uiso 1 1 calc R . . H63B H 0.1441 0.4250 0.2323 0.054 Uiso 1 1 calc R . . H63C H 0.1049 0.3553 0.2551 0.054 Uiso 1 1 calc R . . C64 C 0.2476(3) 0.4028(2) 0.3851(2) 0.0265(10) Uani 1 1 d . . . H64A H 0.1933 0.3625 0.3825 0.040 Uiso 1 1 calc R . . H64B H 0.2811 0.4374 0.4334 0.040 Uiso 1 1 calc R . . H64C H 0.2954 0.3804 0.3694 0.040 Uiso 1 1 calc R . . C65 C -0.0892(3) 0.3928(2) 0.1164(2) 0.0159(8) Uani 1 1 d . . . H65A H -0.1367 0.3817 0.0686 0.019 Uiso 1 1 calc R . . H65B H -0.0305 0.3764 0.1121 0.019 Uiso 1 1 calc R . . C66 C -0.1387(3) 0.3442(2) 0.1514(2) 0.0182(8) Uani 1 1 d . . . H66 H -0.1033 0.3676 0.2031 0.022 Uiso 1 1 calc R . . C67 C -0.2471(3) 0.3428(3) 0.1347(3) 0.0328(11) Uani 1 1 d . . . H67A H -0.2830 0.3209 0.0841 0.049 Uiso 1 1 calc R . . H67B H -0.2518 0.3945 0.1516 0.049 Uiso 1 1 calc R . . H67C H -0.2766 0.3119 0.1577 0.049 Uiso 1 1 calc R . . C68 C -0.1289(4) 0.2636(2) 0.1291(3) 0.0312(11) Uani 1 1 d . . . H68A H -0.1605 0.2338 0.1518 0.047 Uiso 1 1 calc R . . H68B H -0.0584 0.2655 0.1427 0.047 Uiso 1 1 calc R . . H68C H -0.1616 0.2401 0.0783 0.047 Uiso 1 1 calc R . . C69 C -0.0765(3) 0.6837(2) 0.4294(2) 0.0170(8) Uani 1 1 d . . . H69A H -0.0204 0.7065 0.4748 0.020 Uiso 1 1 calc R . . H69B H -0.1128 0.7220 0.4237 0.020 Uiso 1 1 calc R . . C70 C -0.1474(3) 0.6146(2) 0.4317(2) 0.0205(9) Uani 1 1 d . . . H70 H -0.1815 0.5773 0.3833 0.025 Uiso 1 1 calc R . . C71 C -0.2263(3) 0.6396(3) 0.4583(2) 0.0309(11) Uani 1 1 d . . . H71A H -0.2699 0.5957 0.4607 0.046 Uiso 1 1 calc R . . H71B H -0.2659 0.6609 0.4264 0.046 Uiso 1 1 calc R . . H71C H -0.1937 0.6781 0.5049 0.046 Uiso 1 1 calc R . . C72 C -0.0898(3) 0.5763(2) 0.4780(2) 0.0279(10) Uani 1 1 d . . . H72A H -0.0585 0.6115 0.5261 0.042 Uiso 1 1 calc R . . H72B H -0.0384 0.5617 0.4611 0.042 Uiso 1 1 calc R . . H72C H -0.1355 0.5309 0.4764 0.042 Uiso 1 1 calc R . . C73 C -0.2569(3) 0.6396(2) 0.1621(2) 0.0165(8) Uani 1 1 d . . . H73A H -0.2452 0.6952 0.1794 0.020 Uiso 1 1 calc R . . H73B H -0.2719 0.6241 0.1112 0.020 Uiso 1 1 calc R . . C74 C -0.3504(3) 0.6025(2) 0.1735(2) 0.0217(9) Uani 1 1 d . . . H74 H -0.3325 0.6117 0.2246 0.026 Uiso 1 1 calc R . . C75 C -0.4331(3) 0.6390(3) 0.1503(3) 0.0319(11) Uani 1 1 d . . . H75A H -0.4530 0.6295 0.1000 0.048 Uiso 1 1 calc R . . H75B H -0.4089 0.6937 0.1755 0.048 Uiso 1 1 calc R . . H75C H -0.4903 0.6171 0.1605 0.048 Uiso 1 1 calc R . . C76 C -0.3864(3) 0.5176(3) 0.1359(3) 0.0371(12) Uani 1 1 d . . . H76A H -0.4424 0.4956 0.1472 0.056 Uiso 1 1 calc R . . H76B H -0.3321 0.4952 0.1507 0.056 Uiso 1 1 calc R . . H76C H -0.4077 0.5072 0.0854 0.056 Uiso 1 1 calc R . . O1 O 0.57767(19) 0.29571(14) 0.23055(14) 0.0155(6) Uani 1 1 d . . . O2 O 0.67459(19) 0.23001(14) 0.31171(13) 0.0137(5) Uani 1 1 d . . . O3 O 0.53593(19) 0.22981(14) 0.36784(13) 0.0146(6) Uani 1 1 d . . . O4 O 0.56192(19) 0.17349(14) 0.12496(13) 0.0122(5) Uani 1 1 d . . . O5 O 0.45660(19) 0.16880(14) 0.20424(14) 0.0145(6) Uani 1 1 d . . . O6 O 0.69228(19) 0.12706(15) 0.20853(14) 0.0145(6) Uani 1 1 d . . . O7 O 0.69734(18) 0.10011(14) 0.32483(13) 0.0143(6) Uani 1 1 d . . . O8 O 0.53930(19) 0.08971(15) 0.36136(14) 0.0153(6) Uani 1 1 d . . . O9 O 0.5241(2) 0.00387(15) 0.23766(14) 0.0173(6) Uani 1 1 d . . . O10 O 0.51747(19) 0.03092(14) 0.12138(14) 0.0152(6) Uani 1 1 d . . . O11 O 0.36131(18) 0.02401(14) 0.15973(14) 0.0147(6) Uani 1 1 d . . . O12 O 0.37814(19) 0.11456(14) 0.28257(14) 0.0148(6) Uani 1 1 d . . . O13 O 0.07943(19) 0.80314(14) 0.22718(14) 0.0156(6) Uani 1 1 d . . . O14 O 0.18591(19) 0.74239(14) 0.30804(13) 0.0136(5) Uani 1 1 d . . . O15 O 0.05053(19) 0.73967(14) 0.36567(14) 0.0154(6) Uani 1 1 d . . . O16 O -0.11834(19) 0.63022(15) 0.28441(14) 0.0153(6) Uani 1 1 d . . . O17 O -0.04444(19) 0.67518(15) 0.20007(14) 0.0160(6) Uani 1 1 d . . . O18 O 0.03338(19) 0.59865(15) 0.36405(13) 0.0152(6) Uani 1 1 d . . . O19 O -0.14101(18) 0.53231(14) 0.16300(14) 0.0137(5) Uani 1 1 d . . . O20 O 0.02246(19) 0.51388(15) 0.24082(14) 0.0167(6) Uani 1 1 d . . . O21 O 0.01308(19) 0.53635(14) 0.12223(13) 0.0139(5) Uani 1 1 d . . . O22 O 0.19281(18) 0.61229(14) 0.32872(13) 0.0132(5) Uani 1 1 d . . . O23 O 0.19107(19) 0.62774(15) 0.20860(14) 0.0141(6) Uani 1 1 d . . . O24 O 0.06660(19) 0.67874(14) 0.12526(13) 0.0124(5) Uani 1 1 d . . . Si1 Si 0.50218(7) 0.22134(6) 0.16430(5) 0.0098(2) Uani 1 1 d . . . Si2 Si 0.46959(7) 0.14731(6) 0.35835(5) 0.0120(2) Uani 1 1 d . . . Si3 Si 0.72859(7) 0.16519(6) 0.29254(5) 0.0113(2) Uani 1 1 d . . . Si4 Si 0.60674(7) 0.10226(6) 0.13165(5) 0.0111(2) Uani 1 1 d . . . Si5 Si 0.59657(8) 0.04254(6) 0.31889(6) 0.0128(2) Uani 1 1 d . . . Si6 Si 0.45417(7) -0.01156(6) 0.15818(5) 0.0122(2) Uani 1 1 d . . . Si7 Si 0.35985(7) 0.10861(6) 0.20216(6) 0.0121(2) Uani 1 1 d . . . Si8 Si 0.00487(7) 0.72747(6) 0.16201(5) 0.0103(2) Uani 1 1 d . . . Si9 Si 0.23047(7) 0.67105(6) 0.29204(5) 0.0108(2) Uani 1 1 d . . . Si10 Si -0.02574(7) 0.66290(6) 0.35948(5) 0.0120(2) Uani 1 1 d . . . Si11 Si -0.13985(7) 0.61871(6) 0.20280(6) 0.0127(2) Uani 1 1 d . . . Si12 Si 0.09290(8) 0.55313(6) 0.32202(5) 0.0124(2) Uani 1 1 d . . . Si13 Si -0.04895(7) 0.49607(6) 0.16096(5) 0.0119(2) Uani 1 1 d . . . Si14 Si 0.10560(7) 0.60515(6) 0.13181(5) 0.0110(2) Uani 1 1 d . . . Cl1 Cl 0.42046(7) 0.31145(5) 0.28913(5) 0.01556(19) Uani 1 1 d . . . Cl2 Cl -0.07013(7) 0.82039(5) 0.29185(5) 0.0190(2) Uani 1 1 d . . . Ta1 Ta 0.588483(10) 0.294460(8) 0.323429(7) 0.01098(6) Uani 1 1 d . . . Ta2 Ta 0.099150(10) 0.805729(8) 0.322048(7) 0.01115(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 0.0127(19) 0.0143(19) 0.012(2) 0.0001(16) -0.0004(16) 0.0012(15) C2 0.0156(19) 0.0135(19) 0.0051(19) -0.0027(15) -0.0004(15) -0.0014(15) C3 0.0132(19) 0.0119(19) 0.030(3) 0.0033(18) 0.0079(18) 0.0026(15) C4 0.0131(19) 0.0101(19) 0.030(2) 0.0071(17) 0.0076(18) 0.0020(15) C5 0.0130(19) 0.0120(19) 0.025(2) 0.0056(17) 0.0062(17) 0.0011(15) C6 0.019(2) 0.024(2) 0.027(3) 0.0060(19) 0.0059(19) 0.0098(18) C7 0.025(2) 0.024(2) 0.033(3) 0.013(2) 0.017(2) 0.0048(18) C8 0.020(2) 0.020(2) 0.027(2) -0.0009(19) 0.0108(19) 0.0083(17) C9 0.030(2) 0.016(2) 0.026(2) 0.0090(18) 0.008(2) 0.0048(18) C10 0.019(2) 0.021(2) 0.021(2) 0.0014(18) 0.0095(18) 0.0024(17) C11 0.015(2) 0.018(2) 0.021(2) 0.0063(17) 0.0058(17) 0.0046(16) C12 0.014(2) 0.028(2) 0.024(2) 0.0123(19) 0.0077(18) 0.0068(17) C13 0.014(2) 0.043(3) 0.047(3) 0.007(2) 0.010(2) 0.007(2) C14 0.026(2) 0.027(2) 0.048(3) 0.017(2) 0.019(2) 0.016(2) C15 0.019(2) 0.017(2) 0.014(2) 0.0072(16) 0.0073(17) 0.0065(16) C16 0.019(2) 0.019(2) 0.025(2) 0.0140(18) 0.0102(18) 0.0075(17) C17 0.025(2) 0.024(2) 0.033(3) 0.018(2) 0.011(2) 0.0109(18) C18 0.038(3) 0.034(3) 0.020(2) 0.006(2) 0.009(2) 0.022(2) C19 0.016(2) 0.015(2) 0.022(2) 0.0071(17) 0.0091(17) 0.0017(15) C20 0.024(2) 0.0128(19) 0.016(2) 0.0052(17) 0.0071(18) -0.0005(16) C21 0.033(3) 0.019(2) 0.049(3) 0.018(2) 0.018(2) 0.0053(19) C22 0.026(3) 0.029(3) 0.058(4) 0.018(2) 0.023(2) 0.004(2) C23 0.015(2) 0.018(2) 0.016(2) 0.0073(17) 0.0057(16) 0.0038(16) C24 0.014(2) 0.024(2) 0.022(2) 0.0106(18) 0.0089(17) 0.0097(17) C25 0.020(2) 0.041(3) 0.035(3) 0.017(2) 0.013(2) 0.016(2) C26 0.022(2) 0.026(2) 0.038(3) 0.010(2) 0.013(2) 0.0013(18) C27 0.018(2) 0.020(2) 0.014(2) 0.0064(17) 0.0071(16) 0.0058(16) C28 0.023(2) 0.032(2) 0.016(2) 0.0100(18) 0.0109(18) 0.0096(18) C29 0.071(4) 0.047(3) 0.078(4) 0.044(3) 0.064(3) 0.042(3) C30 0.026(2) 0.033(3) 0.027(3) 0.009(2) 0.018(2) 0.0058(19) C31 0.0145(19) 0.019(2) 0.018(2) 0.0077(17) 0.0066(17) 0.0081(16) C32 0.018(2) 0.018(2) 0.015(2) 0.0081(17) 0.0019(17) 0.0054(16) C33 0.028(2) 0.035(3) 0.045(3) 0.027(2) 0.015(2) 0.018(2) C34 0.031(3) 0.036(3) 0.031(3) 0.021(2) 0.018(2) 0.014(2) C35 0.0148(19) 0.0152(19) 0.018(2) 0.0061(16) 0.0083(16) 0.0056(15) C36 0.021(2) 0.026(2) 0.027(2) 0.0124(19) 0.0150(19) 0.0133(18) C37 0.060(4) 0.036(3) 0.099(5) 0.040(3) 0.060(4) 0.035(3) C38 0.028(2) 0.037(3) 0.027(3) 0.011(2) 0.018(2) 0.019(2) C39 0.022(2) 0.013(2) 0.031(3) 0.0113(18) 0.0091(19) 0.0028(16) C40 0.016(2) 0.0107(19) 0.027(2) -0.0001(17) 0.0093(18) -0.0037(15) C41 0.015(2) 0.0123(19) 0.015(2) -0.0028(16) -0.0025(16) -0.0010(15) C42 0.021(2) 0.0147(19) 0.0027(18) -0.0016(15) 0.0014(16) 0.0021(16) C43 0.016(2) 0.0101(19) 0.029(2) 0.0033(18) 0.0066(18) 0.0036(15) C44 0.058(3) 0.014(2) 0.029(3) 0.011(2) 0.011(2) 0.004(2) C45 0.027(2) 0.029(2) 0.027(3) -0.002(2) 0.014(2) -0.0048(19) C46 0.028(3) 0.030(3) 0.034(3) 0.004(2) 0.002(2) 0.016(2) C47 0.032(3) 0.024(2) 0.034(3) 0.013(2) 0.018(2) 0.0040(19) C48 0.025(2) 0.018(2) 0.034(3) -0.001(2) 0.008(2) 0.0112(18) C49 0.0141(19) 0.020(2) 0.022(2) 0.0109(18) 0.0079(17) 0.0083(16) C50 0.017(2) 0.018(2) 0.014(2) 0.0077(17) 0.0017(16) 0.0064(16) C51 0.032(3) 0.032(3) 0.028(3) 0.019(2) 0.016(2) 0.015(2) C52 0.028(2) 0.035(3) 0.035(3) 0.024(2) 0.009(2) 0.016(2) C53 0.0154(19) 0.0126(19) 0.015(2) 0.0060(16) 0.0070(16) 0.0040(15) C54 0.016(2) 0.022(2) 0.022(2) 0.0096(18) 0.0093(18) 0.0103(17) C55 0.024(2) 0.037(3) 0.025(3) 0.010(2) 0.015(2) 0.019(2) C56 0.045(3) 0.030(3) 0.072(4) 0.027(3) 0.037(3) 0.023(2) C57 0.015(2) 0.017(2) 0.020(2) 0.0059(17) 0.0070(17) 0.0027(16) C58 0.014(2) 0.026(2) 0.021(2) 0.0085(18) 0.0053(17) 0.0069(17) C59 0.014(2) 0.045(3) 0.037(3) 0.002(2) 0.010(2) 0.006(2) C60 0.029(2) 0.028(3) 0.054(3) 0.022(2) 0.022(2) 0.018(2) C61 0.016(2) 0.0153(19) 0.019(2) 0.0101(17) 0.0071(17) 0.0057(15) C62 0.021(2) 0.018(2) 0.030(2) 0.0144(19) 0.0128(19) 0.0109(17) C63 0.043(3) 0.038(3) 0.028(3) 0.005(2) 0.009(2) 0.026(2) C64 0.021(2) 0.027(2) 0.039(3) 0.021(2) 0.009(2) 0.0108(18) C65 0.018(2) 0.0135(19) 0.019(2) 0.0065(17) 0.0096(17) 0.0029(15) C66 0.020(2) 0.016(2) 0.017(2) 0.0065(17) 0.0064(17) -0.0002(16) C67 0.024(2) 0.033(3) 0.045(3) 0.019(2) 0.015(2) 0.004(2) C68 0.035(3) 0.015(2) 0.046(3) 0.014(2) 0.017(2) 0.0029(19) C69 0.019(2) 0.016(2) 0.017(2) 0.0056(16) 0.0094(17) 0.0024(16) C70 0.020(2) 0.022(2) 0.014(2) 0.0033(17) 0.0062(17) -0.0028(16) C71 0.023(2) 0.039(3) 0.030(3) 0.008(2) 0.017(2) 0.002(2) C72 0.031(2) 0.022(2) 0.028(2) 0.0100(19) 0.011(2) -0.0011(18) C73 0.016(2) 0.021(2) 0.014(2) 0.0058(17) 0.0057(16) 0.0055(16) C74 0.015(2) 0.032(2) 0.025(2) 0.012(2) 0.0120(18) 0.0120(18) C75 0.019(2) 0.042(3) 0.038(3) 0.014(2) 0.009(2) 0.015(2) C76 0.021(2) 0.029(3) 0.064(4) 0.017(3) 0.020(2) 0.003(2) O1 0.0128(13) 0.0115(13) 0.0263(16) 0.0102(12) 0.0101(12) 0.0022(10) O2 0.0146(13) 0.0132(13) 0.0103(14) 0.0008(11) 0.0035(11) 0.0031(10) O3 0.0145(13) 0.0153(14) 0.0125(14) 0.0041(11) 0.0035(11) 0.0042(11) O4 0.0145(13) 0.0135(13) 0.0116(14) 0.0046(11) 0.0072(11) 0.0062(10) O5 0.0148(14) 0.0140(13) 0.0191(15) 0.0082(12) 0.0100(12) 0.0042(11) O6 0.0117(13) 0.0171(14) 0.0164(15) 0.0068(12) 0.0055(11) 0.0053(11) O7 0.0108(13) 0.0162(14) 0.0156(14) 0.0075(11) 0.0024(11) 0.0038(10) O8 0.0161(14) 0.0165(14) 0.0135(14) 0.0056(11) 0.0054(11) 0.0047(11) O9 0.0170(14) 0.0160(14) 0.0197(15) 0.0070(12) 0.0070(12) 0.0049(11) O10 0.0162(14) 0.0127(13) 0.0160(15) 0.0036(11) 0.0074(12) 0.0015(11) O11 0.0111(13) 0.0135(13) 0.0181(15) 0.0049(11) 0.0045(11) 0.0024(10) O12 0.0121(13) 0.0160(14) 0.0173(15) 0.0074(12) 0.0063(11) 0.0019(11) O13 0.0134(13) 0.0130(13) 0.0256(16) 0.0113(12) 0.0096(12) 0.0042(11) O14 0.0160(13) 0.0148(13) 0.0091(14) 0.0028(11) 0.0044(11) 0.0042(11) O15 0.0144(13) 0.0145(13) 0.0190(15) 0.0068(12) 0.0089(12) 0.0021(11) O16 0.0126(13) 0.0174(14) 0.0178(15) 0.0081(12) 0.0071(11) 0.0028(11) O17 0.0165(14) 0.0140(14) 0.0233(16) 0.0083(12) 0.0122(12) 0.0063(11) O18 0.0174(14) 0.0171(14) 0.0118(14) 0.0051(11) 0.0055(11) 0.0055(11) O19 0.0105(13) 0.0129(13) 0.0169(15) 0.0047(11) 0.0047(11) 0.0021(10) O20 0.0147(14) 0.0163(14) 0.0218(16) 0.0081(12) 0.0080(12) 0.0056(11) O21 0.0145(13) 0.0132(13) 0.0141(14) 0.0047(11) 0.0059(11) 0.0030(11) O22 0.0124(13) 0.0148(13) 0.0129(14) 0.0062(11) 0.0039(11) 0.0040(10) O23 0.0107(13) 0.0172(14) 0.0153(15) 0.0062(12) 0.0046(11) 0.0048(11) O24 0.0136(13) 0.0135(13) 0.0116(14) 0.0048(11) 0.0059(11) 0.0043(10) Si1 0.0109(5) 0.0115(5) 0.0056(5) 0.0022(4) 0.0016(4) 0.0030(4) Si2 0.0124(5) 0.0145(5) 0.0097(5) 0.0044(4) 0.0046(4) 0.0043(4) Si3 0.0089(5) 0.0117(5) 0.0139(6) 0.0047(4) 0.0039(4) 0.0037(4) Si4 0.0113(5) 0.0109(5) 0.0119(5) 0.0042(4) 0.0053(4) 0.0030(4) Si5 0.0135(5) 0.0127(5) 0.0144(6) 0.0072(4) 0.0052(4) 0.0048(4) Si6 0.0114(5) 0.0107(5) 0.0142(6) 0.0044(4) 0.0048(4) 0.0022(4) Si7 0.0108(5) 0.0121(5) 0.0153(6) 0.0060(4) 0.0058(4) 0.0036(4) Si8 0.0117(5) 0.0115(5) 0.0069(5) 0.0033(4) 0.0021(4) 0.0035(4) Si9 0.0093(5) 0.0114(5) 0.0121(5) 0.0044(4) 0.0037(4) 0.0035(4) Si10 0.0119(5) 0.0135(5) 0.0110(5) 0.0042(4) 0.0053(4) 0.0028(4) Si11 0.0106(5) 0.0134(5) 0.0152(6) 0.0057(4) 0.0055(4) 0.0035(4) Si12 0.0134(5) 0.0123(5) 0.0140(6) 0.0069(4) 0.0056(4) 0.0046(4) Si13 0.0116(5) 0.0109(5) 0.0131(6) 0.0041(4) 0.0051(4) 0.0019(4) Si14 0.0111(5) 0.0113(5) 0.0113(5) 0.0046(4) 0.0046(4) 0.0031(4) Cl1 0.0118(4) 0.0167(5) 0.0174(5) 0.0041(4) 0.0047(4) 0.0055(3) Cl2 0.0131(5) 0.0190(5) 0.0208(5) 0.0011(4) 0.0047(4) 0.0062(4) Ta1 0.01006(9) 0.01050(9) 0.01275(10) 0.00387(7) 0.00432(7) 0.00359(6) Ta2 0.01070(9) 0.01037(9) 0.01284(10) 0.00410(7) 0.00455(7) 0.00337(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.414(5) . ? C1 C5 1.434(5) . ? C1 C6 1.483(5) . ? C1 Ta1 2.419(4) . ? C2 C3 1.402(5) . ? C2 C7 1.517(5) . ? C2 Ta1 2.444(4) . ? C3 C4 1.426(6) . ? C3 C8 1.500(5) . ? C3 Ta1 2.516(4) . ? C4 C5 1.421(5) . ? C4 C9 1.508(5) . ? C4 Ta1 2.449(4) . ? C5 C10 1.506(5) . ? C5 Ta1 2.412(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.542(5) . ? C11 Si3 1.863(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.522(6) . ? C12 C14 1.525(6) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.540(5) . ? C15 Si5 1.849(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C18 1.510(6) . ? C16 C17 1.527(5) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.541(5) . ? C19 Si6 1.843(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C22 1.511(6) . ? C20 C21 1.525(6) . ? C20 H20 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.542(5) . ? C23 Si7 1.840(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C26 1.519(6) . ? C24 C25 1.531(5) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.526(5) . ? C27 Si2 1.846(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C30 1.522(5) . ? C28 C29 1.530(6) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.560(5) . ? C31 Si1 1.831(4) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C34 1.518(6) . ? C32 C33 1.524(5) . ? C32 H32 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.543(5) . ? C35 Si4 1.846(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.519(6) . ? C36 C38 1.538(5) . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C43 1.420(6) . ? C39 C40 1.432(6) . ? C39 C44 1.494(6) . ? C39 Ta2 2.461(4) . ? C40 C41 1.433(6) . ? C40 C45 1.502(6) . ? C40 Ta2 2.417(4) . ? C41 C42 1.405(6) . ? C41 C46 1.488(6) . ? C41 Ta2 2.421(4) . ? C42 C43 1.407(5) . ? C42 C47 1.518(5) . ? C42 Ta2 2.436(4) . ? C43 C48 1.497(5) . ? C43 Ta2 2.510(4) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.554(5) . ? C49 Si8 1.833(4) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.526(6) . ? C50 C52 1.532(5) . ? C50 H50 1.0000 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.541(5) . ? C53 Si14 1.843(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C56 1.523(6) . ? C54 C55 1.540(5) . ? C54 H54 1.0000 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C58 1.539(5) . ? C57 Si9 1.862(4) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C60 1.524(6) . ? C58 C59 1.527(6) . ? C58 H58 1.0000 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.534(5) . ? C61 Si12 1.846(4) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.516(6) . ? C62 C64 1.527(5) . ? C62 H62 1.0000 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.546(5) . ? C65 Si13 1.840(4) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.518(6) . ? C66 C68 1.530(6) . ? C66 H66 1.0000 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.546(5) . ? C69 Si10 1.844(4) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C72 1.525(5) . ? C70 C71 1.532(5) . ? C70 H70 1.0000 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.546(5) . ? C73 Si11 1.844(4) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C76 1.514(6) . ? C74 C75 1.526(6) . ? C74 H74 1.0000 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? O1 Si1 1.636(3) . ? O1 Ta1 1.947(3) . ? O2 Si3 1.614(3) . ? O2 Ta1 1.939(2) . ? O3 Si2 1.620(3) . ? O3 Ta1 1.929(3) . ? O4 Si1 1.623(3) . ? O4 Si4 1.632(3) . ? O5 Si7 1.639(3) . ? O5 Si1 1.651(3) . ? O6 Si3 1.621(3) . ? O6 Si4 1.624(3) . ? O7 Si5 1.625(3) . ? O7 Si3 1.630(3) . ? O8 Si5 1.624(3) . ? O8 Si2 1.631(3) . ? O9 Si6 1.613(3) . ? O9 Si5 1.619(3) . ? O10 Si6 1.624(3) . ? O10 Si4 1.626(3) . ? O11 Si6 1.634(3) . ? O11 Si7 1.636(3) . ? O12 Si7 1.625(3) . ? O12 Si2 1.636(3) . ? O13 Si8 1.636(3) . ? O13 Ta2 1.943(3) . ? O14 Si9 1.614(3) . ? O14 Ta2 1.940(3) . ? O15 Si10 1.623(3) . ? O15 Ta2 1.911(2) . ? O16 Si11 1.620(3) . ? O16 Si10 1.634(3) . ? O17 Si11 1.632(3) . ? O17 Si8 1.642(3) . ? O18 Si12 1.629(3) . ? O18 Si10 1.630(3) . ? O19 Si13 1.632(3) . ? O19 Si11 1.637(3) . ? O20 Si12 1.612(3) . ? O20 Si13 1.618(3) . ? O21 Si13 1.623(3) . ? O21 Si14 1.631(3) . ? O22 Si12 1.625(3) . ? O22 Si9 1.634(3) . ? O23 Si9 1.620(3) . ? O23 Si14 1.627(3) . ? O24 Si8 1.627(3) . ? O24 Si14 1.631(3) . ? Si1 Ta1 3.0619(10) . ? Si8 Ta2 3.0899(10) . ? Cl1 Ta1 2.4624(9) . ? Cl2 Ta2 2.4621(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C5 106.1(3) . . ? C2 C1 C6 127.2(4) . . ? C5 C1 C6 126.7(4) . . ? C2 C1 Ta1 74.1(2) . . ? C5 C1 Ta1 72.4(2) . . ? C6 C1 Ta1 119.9(3) . . ? C3 C2 C1 110.0(3) . . ? C3 C2 C7 126.2(4) . . ? C1 C2 C7 123.6(4) . . ? C3 C2 Ta1 76.4(2) . . ? C1 C2 Ta1 72.2(2) . . ? C7 C2 Ta1 122.7(3) . . ? C2 C3 C4 107.8(3) . . ? C2 C3 C8 125.6(4) . . ? C4 C3 C8 126.3(4) . . ? C2 C3 Ta1 70.8(2) . . ? C4 C3 Ta1 70.8(2) . . ? C8 C3 Ta1 128.8(3) . . ? C5 C4 C3 107.2(4) . . ? C5 C4 C9 127.7(4) . . ? C3 C4 C9 125.2(4) . . ? C5 C4 Ta1 71.6(2) . . ? C3 C4 Ta1 75.9(2) . . ? C9 C4 Ta1 119.2(3) . . ? C4 C5 C1 108.9(3) . . ? C4 C5 C10 124.6(4) . . ? C1 C5 C10 126.5(4) . . ? C4 C5 Ta1 74.4(2) . . ? C1 C5 Ta1 73.0(2) . . ? C10 C5 Ta1 118.4(3) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 Si3 117.2(3) . . ? C12 C11 H11A 108.0 . . ? Si3 C11 H11A 108.0 . . ? C12 C11 H11B 108.0 . . ? Si3 C11 H11B 108.0 . . ? H11A C11 H11B 107.2 . . ? C13 C12 C14 110.4(4) . . ? C13 C12 C11 109.9(4) . . ? C14 C12 C11 111.9(3) . . ? C13 C12 H12 108.2 . . ? C14 C12 H12 108.2 . . ? C11 C12 H12 108.2 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Si5 115.9(3) . . ? C16 C15 H15A 108.3 . . ? Si5 C15 H15A 108.3 . . ? C16 C15 H15B 108.3 . . ? Si5 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C18 C16 C17 110.0(3) . . ? C18 C16 C15 111.9(3) . . ? C17 C16 C15 111.3(3) . . ? C18 C16 H16 107.8 . . ? C17 C16 H16 107.8 . . ? C15 C16 H16 107.8 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 Si6 115.6(3) . . ? C20 C19 H19A 108.4 . . ? Si6 C19 H19A 108.4 . . ? C20 C19 H19B 108.4 . . ? Si6 C19 H19B 108.4 . . ? H19A C19 H19B 107.5 . . ? C22 C20 C21 110.4(4) . . ? C22 C20 C19 111.2(3) . . ? C21 C20 C19 110.9(3) . . ? C22 C20 H20 108.1 . . ? C21 C20 H20 108.1 . . ? C19 C20 H20 108.1 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 Si7 118.4(3) . . ? C24 C23 H23A 107.7 . . ? Si7 C23 H23A 107.7 . . ? C24 C23 H23B 107.7 . . ? Si7 C23 H23B 107.7 . . ? H23A C23 H23B 107.1 . . ? C26 C24 C25 110.3(4) . . ? C26 C24 C23 111.5(3) . . ? C25 C24 C23 110.9(3) . . ? C26 C24 H24 108.0 . . ? C25 C24 H24 108.0 . . ? C23 C24 H24 108.0 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 Si2 117.2(3) . . ? C28 C27 H27A 108.0 . . ? Si2 C27 H27A 108.0 . . ? C28 C27 H27B 108.0 . . ? Si2 C27 H27B 108.0 . . ? H27A C27 H27B 107.2 . . ? C30 C28 C27 111.3(3) . . ? C30 C28 C29 110.8(3) . . ? C27 C28 C29 111.1(4) . . ? C30 C28 H28 107.9 . . ? C27 C28 H28 107.9 . . ? C29 C28 H28 107.9 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 Si1 114.4(3) . . ? C32 C31 H31A 108.7 . . ? Si1 C31 H31A 108.7 . . ? C32 C31 H31B 108.7 . . ? Si1 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C34 C32 C33 109.8(4) . . ? C34 C32 C31 112.2(3) . . ? C33 C32 C31 110.7(3) . . ? C34 C32 H32 108.0 . . ? C33 C32 H32 108.0 . . ? C31 C32 H32 108.0 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 Si4 115.8(3) . . ? C36 C35 H35A 108.3 . . ? Si4 C35 H35A 108.3 . . ? C36 C35 H35B 108.3 . . ? Si4 C35 H35B 108.3 . . ? H35A C35 H35B 107.4 . . ? C37 C36 C38 110.4(4) . . ? C37 C36 C35 110.8(4) . . ? C38 C36 C35 110.5(3) . . ? C37 C36 H36 108.4 . . ? C38 C36 H36 108.4 . . ? C35 C36 H36 108.4 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C43 C39 C40 106.8(4) . . ? C43 C39 C44 125.7(4) . . ? C40 C39 C44 127.5(4) . . ? C43 C39 Ta2 75.3(2) . . ? C40 C39 Ta2 71.2(2) . . ? C44 C39 Ta2 120.1(3) . . ? C39 C40 C41 108.7(4) . . ? C39 C40 C45 124.1(4) . . ? C41 C40 C45 127.2(4) . . ? C39 C40 Ta2 74.6(2) . . ? C41 C40 Ta2 72.9(2) . . ? C45 C40 Ta2 119.0(3) . . ? C42 C41 C40 106.4(3) . . ? C42 C41 C46 127.9(4) . . ? C40 C41 C46 125.6(4) . . ? C42 C41 Ta2 73.8(2) . . ? C40 C41 Ta2 72.6(2) . . ? C46 C41 Ta2 120.2(3) . . ? C41 C42 C43 109.8(3) . . ? C41 C42 C47 124.3(4) . . ? C43 C42 C47 125.7(4) . . ? C41 C42 Ta2 72.6(2) . . ? C43 C42 Ta2 76.4(2) . . ? C47 C42 Ta2 121.3(3) . . ? C42 C43 C39 108.1(3) . . ? C42 C43 C48 125.1(4) . . ? C39 C43 C48 126.4(4) . . ? C42 C43 Ta2 70.6(2) . . ? C39 C43 Ta2 71.5(2) . . ? C48 C43 Ta2 128.8(3) . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 Si8 115.3(3) . . ? C50 C49 H49A 108.4 . . ? Si8 C49 H49A 108.4 . . ? C50 C49 H49B 108.4 . . ? Si8 C49 H49B 108.4 . . ? H49A C49 H49B 107.5 . . ? C51 C50 C52 109.8(3) . . ? C51 C50 C49 112.2(3) . . ? C52 C50 C49 110.7(3) . . ? C51 C50 H50 108.0 . . ? C52 C50 H50 108.0 . . ? C49 C50 H50 108.0 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 Si14 116.3(3) . . ? C54 C53 H53A 108.2 . . ? Si14 C53 H53A 108.2 . . ? C54 C53 H53B 108.2 . . ? Si14 C53 H53B 108.2 . . ? H53A C53 H53B 107.4 . . ? C56 C54 C55 110.0(4) . . ? C56 C54 C53 110.9(3) . . ? C55 C54 C53 110.6(3) . . ? C56 C54 H54 108.4 . . ? C55 C54 H54 108.4 . . ? C53 C54 H54 108.4 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 Si9 117.3(3) . . ? C58 C57 H57A 108.0 . . ? Si9 C57 H57A 108.0 . . ? C58 C57 H57B 108.0 . . ? Si9 C57 H57B 108.0 . . ? H57A C57 H57B 107.2 . . ? C60 C58 C59 110.5(4) . . ? C60 C58 C57 112.0(3) . . ? C59 C58 C57 110.4(4) . . ? C60 C58 H58 107.9 . . ? C59 C58 H58 107.9 . . ? C57 C58 H58 107.9 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 Si12 115.7(3) . . ? C62 C61 H61A 108.4 . . ? Si12 C61 H61A 108.4 . . ? C62 C61 H61B 108.4 . . ? Si12 C61 H61B 108.4 . . ? H61A C61 H61B 107.4 . . ? C63 C62 C64 109.5(4) . . ? C63 C62 C61 112.5(4) . . ? C64 C62 C61 111.0(3) . . ? C63 C62 H62 107.9 . . ? C64 C62 H62 107.9 . . ? C61 C62 H62 107.9 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 C65 Si13 116.5(3) . . ? C66 C65 H65A 108.2 . . ? Si13 C65 H65A 108.2 . . ? C66 C65 H65B 108.2 . . ? Si13 C65 H65B 108.2 . . ? H65A C65 H65B 107.3 . . ? C67 C66 C68 110.6(4) . . ? C67 C66 C65 111.1(3) . . ? C68 C66 C65 110.7(3) . . ? C67 C66 H66 108.1 . . ? C68 C66 H66 108.1 . . ? C65 C66 H66 108.1 . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C70 C69 Si10 115.2(3) . . ? C70 C69 H69A 108.5 . . ? Si10 C69 H69A 108.5 . . ? C70 C69 H69B 108.5 . . ? Si10 C69 H69B 108.5 . . ? H69A C69 H69B 107.5 . . ? C72 C70 C71 110.2(3) . . ? C72 C70 C69 110.9(3) . . ? C71 C70 C69 109.9(3) . . ? C72 C70 H70 108.6 . . ? C71 C70 H70 108.6 . . ? C69 C70 H70 108.6 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C74 C73 Si11 117.8(3) . . ? C74 C73 H73A 107.9 . . ? Si11 C73 H73A 107.9 . . ? C74 C73 H73B 107.9 . . ? Si11 C73 H73B 107.9 . . ? H73A C73 H73B 107.2 . . ? C76 C74 C75 110.5(4) . . ? C76 C74 C73 111.7(3) . . ? C75 C74 C73 110.4(3) . . ? C76 C74 H74 108.0 . . ? C75 C74 H74 108.0 . . ? C73 C74 H74 108.0 . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? Si1 O1 Ta1 117.13(14) . . ? Si3 O2 Ta1 169.99(17) . . ? Si2 O3 Ta1 146.91(16) . . ? Si1 O4 Si4 135.25(17) . . ? Si7 O5 Si1 146.90(18) . . ? Si3 O6 Si4 149.64(18) . . ? Si5 O7 Si3 138.28(17) . . ? Si5 O8 Si2 143.78(18) . . ? Si6 O9 Si5 164.77(19) . . ? Si6 O10 Si4 146.82(18) . . ? Si6 O11 Si7 130.77(17) . . ? Si7 O12 Si2 138.77(17) . . ? Si8 O13 Ta2 119.14(14) . . ? Si9 O14 Ta2 163.77(17) . . ? Si10 O15 Ta2 149.64(17) . . ? Si11 O16 Si10 140.01(17) . . ? Si11 O17 Si8 150.91(19) . . ? Si12 O18 Si10 138.96(17) . . ? Si13 O19 Si11 130.11(17) . . ? Si12 O20 Si13 165.59(19) . . ? Si13 O21 Si14 146.11(18) . . ? Si12 O22 Si9 141.07(17) . . ? Si9 O23 Si14 148.89(18) . . ? Si8 O24 Si14 135.09(17) . . ? O4 Si1 O1 111.86(14) . . ? O4 Si1 O5 106.27(13) . . ? O1 Si1 O5 101.33(14) . . ? O4 Si1 C31 110.99(16) . . ? O1 Si1 C31 110.63(16) . . ? O5 Si1 C31 115.38(16) . . ? O4 Si1 Ta1 119.84(10) . . ? O1 Si1 Ta1 34.47(9) . . ? O5 Si1 Ta1 66.87(10) . . ? C31 Si1 Ta1 126.15(13) . . ? O3 Si2 O8 109.02(14) . . ? O3 Si2 O12 109.22(14) . . ? O8 Si2 O12 109.25(14) . . ? O3 Si2 C27 114.78(16) . . ? O8 Si2 C27 106.40(15) . . ? O12 Si2 C27 108.03(16) . . ? O2 Si3 O6 109.95(14) . . ? O2 Si3 O7 108.43(14) . . ? O6 Si3 O7 108.93(14) . . ? O2 Si3 C11 113.09(16) . . ? O6 Si3 C11 108.24(16) . . ? O7 Si3 C11 108.10(16) . . ? O6 Si4 O10 109.69(14) . . ? O6 Si4 O4 108.97(14) . . ? O10 Si4 O4 108.99(14) . . ? O6 Si4 C35 109.91(16) . . ? O10 Si4 C35 110.76(16) . . ? O4 Si4 C35 108.48(15) . . ? O9 Si5 O8 108.61(14) . . ? O9 Si5 O7 109.17(14) . . ? O8 Si5 O7 109.46(14) . . ? O9 Si5 C15 111.28(17) . . ? O8 Si5 C15 110.12(16) . . ? O7 Si5 C15 108.18(16) . . ? O9 Si6 O10 109.37(14) . . ? O9 Si6 O11 108.14(14) . . ? O10 Si6 O11 108.86(14) . . ? O9 Si6 C19 107.76(17) . . ? O10 Si6 C19 109.85(16) . . ? O11 Si6 C19 112.80(16) . . ? O12 Si7 O11 108.34(14) . . ? O12 Si7 O5 106.35(14) . . ? O11 Si7 O5 106.78(14) . . ? O12 Si7 C23 111.29(16) . . ? O11 Si7 C23 112.73(17) . . ? O5 Si7 C23 111.04(16) . . ? O24 Si8 O13 111.43(14) . . ? O24 Si8 O17 105.74(13) . . ? O13 Si8 O17 103.45(14) . . ? O24 Si8 C49 111.18(16) . . ? O13 Si8 C49 110.38(16) . . ? O17 Si8 C49 114.38(16) . . ? O24 Si8 Ta2 116.97(10) . . ? O13 Si8 Ta2 33.32(9) . . ? O17 Si8 Ta2 70.33(10) . . ? C49 Si8 Ta2 128.01(14) . . ? O14 Si9 O23 109.81(14) . . ? O14 Si9 O22 109.01(14) . . ? O23 Si9 O22 109.00(14) . . ? O14 Si9 C57 111.67(16) . . ? O23 Si9 C57 108.55(16) . . ? O22 Si9 C57 108.76(16) . . ? O15 Si10 O18 108.73(14) . . ? O15 Si10 O16 110.61(14) . . ? O18 Si10 O16 107.95(14) . . ? O15 Si10 C69 109.55(16) . . ? O18 Si10 C69 111.67(16) . . ? O16 Si10 C69 108.32(16) . . ? O16 Si11 O17 106.57(14) . . ? O16 Si11 O19 108.89(14) . . ? O17 Si11 O19 106.44(14) . . ? O16 Si11 C73 111.13(16) . . ? O17 Si11 C73 111.66(16) . . ? O19 Si11 C73 111.88(17) . . ? O20 Si12 O22 109.02(14) . . ? O20 Si12 O18 109.07(14) . . ? O22 Si12 O18 109.51(14) . . ? O20 Si12 C61 110.98(17) . . ? O22 Si12 C61 108.71(16) . . ? O18 Si12 C61 109.52(16) . . ? O20 Si13 O21 109.31(14) . . ? O20 Si13 O19 107.52(14) . . ? O21 Si13 O19 109.16(14) . . ? O20 Si13 C65 108.26(16) . . ? O21 Si13 C65 109.21(16) . . ? O19 Si13 C65 113.31(16) . . ? O23 Si14 O21 109.18(14) . . ? O23 Si14 O24 109.19(14) . . ? O21 Si14 O24 109.52(14) . . ? O23 Si14 C53 110.05(16) . . ? O21 Si14 C53 110.71(16) . . ? O24 Si14 C53 108.17(15) . . ? O3 Ta1 O2 86.66(10) . . ? O3 Ta1 O1 140.02(11) . . ? O2 Ta1 O1 85.06(10) . . ? O3 Ta1 C5 131.26(12) . . ? O2 Ta1 C5 86.51(12) . . ? O1 Ta1 C5 87.15(12) . . ? O3 Ta1 C1 96.76(12) . . ? O2 Ta1 C1 81.31(12) . . ? O1 Ta1 C1 120.39(12) . . ? C5 Ta1 C1 34.54(13) . . ? O3 Ta1 C2 82.11(12) . . ? O2 Ta1 C2 110.64(12) . . ? O1 Ta1 C2 137.11(12) . . ? C5 Ta1 C2 55.89(13) . . ? C1 Ta1 C2 33.79(13) . . ? O3 Ta1 C4 135.38(12) . . ? O2 Ta1 C4 119.14(12) . . ? O1 Ta1 C4 81.63(12) . . ? C5 Ta1 C4 33.98(12) . . ? C1 Ta1 C4 56.97(13) . . ? C2 Ta1 C4 55.68(13) . . ? O3 Ta1 Cl1 83.67(8) . . ? O2 Ta1 Cl1 148.70(8) . . ? O1 Ta1 Cl1 83.49(8) . . ? C5 Ta1 Cl1 121.78(9) . . ? C1 Ta1 Cl1 129.33(9) . . ? C2 Ta1 Cl1 97.43(9) . . ? C4 Ta1 Cl1 87.81(9) . . ? O3 Ta1 C3 102.67(12) . . ? O2 Ta1 C3 136.56(12) . . ? O1 Ta1 C3 110.09(12) . . ? C5 Ta1 C3 55.35(13) . . ? C1 Ta1 C3 55.66(13) . . ? C2 Ta1 C3 32.79(13) . . ? C4 Ta1 C3 33.35(13) . . ? Cl1 Ta1 C3 74.70(9) . . ? O3 Ta1 Si1 111.61(8) . . ? O2 Ta1 Si1 80.33(8) . . ? O1 Ta1 Si1 28.40(8) . . ? C5 Ta1 Si1 114.60(10) . . ? C1 Ta1 Si1 144.98(9) . . ? C2 Ta1 Si1 163.44(9) . . ? C4 Ta1 Si1 108.44(10) . . ? Cl1 Ta1 Si1 75.79(3) . . ? C3 Ta1 Si1 131.25(10) . . ? O15 Ta2 O14 86.26(11) . . ? O15 Ta2 O13 136.59(11) . . ? O14 Ta2 O13 84.76(10) . . ? O15 Ta2 C40 129.92(13) . . ? O14 Ta2 C40 85.07(12) . . ? O13 Ta2 C40 91.42(13) . . ? O15 Ta2 C41 95.47(13) . . ? O14 Ta2 C41 81.89(12) . . ? O13 Ta2 C41 124.94(13) . . ? C40 Ta2 C41 34.47(14) . . ? O15 Ta2 C42 82.63(12) . . ? O14 Ta2 C42 111.85(12) . . ? O13 Ta2 C42 139.67(12) . . ? C40 Ta2 C42 55.88(13) . . ? C41 Ta2 C42 33.63(13) . . ? O15 Ta2 C39 136.86(13) . . ? O14 Ta2 C39 117.34(12) . . ? O13 Ta2 C39 83.93(13) . . ? C40 Ta2 C39 34.14(13) . . ? C41 Ta2 C39 56.94(14) . . ? C42 Ta2 C39 55.74(14) . . ? O15 Ta2 Cl2 83.04(8) . . ? O14 Ta2 Cl2 148.62(8) . . ? O13 Ta2 Cl2 83.04(8) . . ? C40 Ta2 Cl2 123.96(10) . . ? C41 Ta2 Cl2 128.39(10) . . ? C42 Ta2 Cl2 95.93(10) . . ? C39 Ta2 Cl2 89.95(10) . . ? O15 Ta2 C43 104.79(12) . . ? O14 Ta2 C43 136.52(12) . . ? O13 Ta2 C43 110.77(12) . . ? C40 Ta2 C43 55.35(13) . . ? C41 Ta2 C43 55.60(13) . . ? C42 Ta2 C43 33.01(13) . . ? C39 Ta2 C43 33.17(14) . . ? Cl2 Ta2 C43 74.84(9) . . ? O15 Ta2 Si8 109.05(8) . . ? O14 Ta2 Si8 79.66(8) . . ? O13 Ta2 Si8 27.55(8) . . ? C40 Ta2 Si8 117.58(10) . . ? C41 Ta2 Si8 148.03(10) . . ? C42 Ta2 Si8 164.60(9) . . ? C39 Ta2 Si8 110.39(10) . . ? Cl2 Ta2 Si8 76.18(3) . . ? C43 Ta2 Si8 131.70(10) . . ? 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 C5 C1 C2 C3 -1.8(4) . . . . ? C6 C1 C2 C3 176.5(4) . . . . ? Ta1 C1 C2 C3 -67.7(3) . . . . ? C5 C1 C2 C7 -176.2(4) . . . . ? C6 C1 C2 C7 2.2(6) . . . . ? Ta1 C1 C2 C7 117.9(4) . . . . ? C5 C1 C2 Ta1 65.9(3) . . . . ? C6 C1 C2 Ta1 -115.8(4) . . . . ? C1 C2 C3 C4 3.6(4) . . . . ? C7 C2 C3 C4 177.7(4) . . . . ? Ta1 C2 C3 C4 -61.4(3) . . . . ? C1 C2 C3 C8 -170.5(4) . . . . ? C7 C2 C3 C8 3.7(6) . . . . ? Ta1 C2 C3 C8 124.5(4) . . . . ? C1 C2 C3 Ta1 65.0(3) . . . . ? C7 C2 C3 Ta1 -120.9(4) . . . . ? C2 C3 C4 C5 -3.8(4) . . . . ? C8 C3 C4 C5 170.2(4) . . . . ? Ta1 C3 C4 C5 -65.3(3) . . . . ? C2 C3 C4 C9 177.4(4) . . . . ? C8 C3 C4 C9 -8.6(7) . . . . ? Ta1 C3 C4 C9 116.0(4) . . . . ? C2 C3 C4 Ta1 61.4(3) . . . . ? C8 C3 C4 Ta1 -124.6(4) . . . . ? C3 C4 C5 C1 2.7(4) . . . . ? C9 C4 C5 C1 -178.6(4) . . . . ? Ta1 C4 C5 C1 -65.5(3) . . . . ? C3 C4 C5 C10 -177.8(4) . . . . ? C9 C4 C5 C10 0.9(7) . . . . ? Ta1 C4 C5 C10 114.0(4) . . . . ? C3 C4 C5 Ta1 68.2(3) . . . . ? C9 C4 C5 Ta1 -113.1(4) . . . . ? C2 C1 C5 C4 -0.6(4) . . . . ? C6 C1 C5 C4 -179.0(4) . . . . ? Ta1 C1 C5 C4 66.4(3) . . . . ? C2 C1 C5 C10 180.0(4) . . . . ? C6 C1 C5 C10 1.6(6) . . . . ? Ta1 C1 C5 C10 -113.1(4) . . . . ? C2 C1 C5 Ta1 -67.0(3) . . . . ? C6 C1 C5 Ta1 114.7(4) . . . . ? Si3 C11 C12 C13 -179.3(3) . . . . ? Si3 C11 C12 C14 -56.4(4) . . . . ? Si5 C15 C16 C18 -68.6(4) . . . . ? Si5 C15 C16 C17 167.9(3) . . . . ? Si6 C19 C20 C22 79.4(4) . . . . ? Si6 C19 C20 C21 -157.4(3) . . . . ? Si7 C23 C24 C26 -72.1(4) . . . . ? Si7 C23 C24 C25 164.5(3) . . . . ? Si2 C27 C28 C30 166.8(3) . . . . ? Si2 C27 C28 C29 -69.4(4) . . . . ? Si1 C31 C32 C34 79.6(4) . . . . ? Si1 C31 C32 C33 -157.4(3) . . . . ? Si4 C35 C36 C37 66.9(5) . . . . ? Si4 C35 C36 C38 -170.4(3) . . . . ? C43 C39 C40 C41 2.0(5) . . . . ? C44 C39 C40 C41 -179.5(4) . . . . ? Ta2 C39 C40 C41 -65.6(3) . . . . ? C43 C39 C40 C45 -177.6(4) . . . . ? C44 C39 C40 C45 0.9(7) . . . . ? Ta2 C39 C40 C45 114.9(4) . . . . ? C43 C39 C40 Ta2 67.5(3) . . . . ? C44 C39 C40 Ta2 -114.0(4) . . . . ? C39 C40 C41 C42 0.1(4) . . . . ? C45 C40 C41 C42 179.7(4) . . . . ? Ta2 C40 C41 C42 -66.5(3) . . . . ? C39 C40 C41 C46 -178.3(4) . . . . ? C45 C40 C41 C46 1.3(7) . . . . ? Ta2 C40 C41 C46 115.1(4) . . . . ? C39 C40 C41 Ta2 66.7(3) . . . . ? C45 C40 C41 Ta2 -113.8(4) . . . . ? C40 C41 C42 C43 -2.3(4) . . . . ? C46 C41 C42 C43 176.1(4) . . . . ? Ta2 C41 C42 C43 -68.0(3) . . . . ? C40 C41 C42 C47 -177.8(4) . . . . ? C46 C41 C42 C47 0.5(7) . . . . ? Ta2 C41 C42 C47 116.5(4) . . . . ? C40 C41 C42 Ta2 65.7(3) . . . . ? C46 C41 C42 Ta2 -115.9(4) . . . . ? C41 C42 C43 C39 3.5(5) . . . . ? C47 C42 C43 C39 179.0(4) . . . . ? Ta2 C42 C43 C39 -62.0(3) . . . . ? C41 C42 C43 C48 -170.0(4) . . . . ? C47 C42 C43 C48 5.4(6) . . . . ? Ta2 C42 C43 C48 124.4(4) . . . . ? C41 C42 C43 Ta2 65.5(3) . . . . ? C47 C42 C43 Ta2 -119.0(4) . . . . ? C40 C39 C43 C42 -3.3(5) . . . . ? C44 C39 C43 C42 178.1(4) . . . . ? Ta2 C39 C43 C42 61.4(3) . . . . ? C40 C39 C43 C48 170.1(4) . . . . ? C44 C39 C43 C48 -8.4(7) . . . . ? Ta2 C39 C43 C48 -125.1(4) . . . . ? C40 C39 C43 Ta2 -64.7(3) . . . . ? C44 C39 C43 Ta2 116.7(4) . . . . ? Si8 C49 C50 C51 78.6(4) . . . . ? Si8 C49 C50 C52 -158.4(3) . . . . ? Si14 C53 C54 C56 67.0(4) . . . . ? Si14 C53 C54 C55 -170.7(3) . . . . ? Si9 C57 C58 C60 -57.9(4) . . . . ? Si9 C57 C58 C59 178.6(3) . . . . ? Si12 C61 C62 C63 -69.9(4) . . . . ? Si12 C61 C62 C64 167.0(3) . . . . ? Si13 C65 C66 C67 80.4(4) . . . . ? Si13 C65 C66 C68 -156.3(3) . . . . ? Si10 C69 C70 C72 89.8(4) . . . . ? Si10 C69 C70 C71 -148.0(3) . . . . ? Si11 C73 C74 C76 -69.1(4) . . . . ? Si11 C73 C74 C75 167.6(3) . . . . ? Si4 O4 Si1 O1 91.9(3) . . . . ? Si4 O4 Si1 O5 -17.8(3) . . . . ? Si4 O4 Si1 C31 -144.0(2) . . . . ? Si4 O4 Si1 Ta1 54.4(3) . . . . ? Ta1 O1 Si1 O4 -111.28(16) . . . . ? Ta1 O1 Si1 O5 1.56(18) . . . . ? Ta1 O1 Si1 C31 124.42(17) . . . . ? Si7 O5 Si1 O4 -98.3(3) . . . . ? Si7 O5 Si1 O1 144.7(3) . . . . ? Si7 O5 Si1 C31 25.2(4) . . . . ? Si7 O5 Si1 Ta1 145.6(3) . . . . ? C32 C31 Si1 O4 -61.5(3) . . . . ? C32 C31 Si1 O1 63.3(3) . . . . ? C32 C31 Si1 O5 177.5(3) . . . . ? C32 C31 Si1 Ta1 98.6(3) . . . . ? Ta1 O3 Si2 O8 84.9(3) . . . . ? Ta1 O3 Si2 O12 -34.4(3) . . . . ? Ta1 O3 Si2 C27 -155.8(3) . . . . ? Si5 O8 Si2 O3 -71.3(3) . . . . ? Si5 O8 Si2 O12 48.0(3) . . . . ? Si5 O8 Si2 C27 164.4(3) . . . . ? Si7 O12 Si2 O3 43.3(3) . . . . ? Si7 O12 Si2 O8 -75.9(3) . . . . ? Si7 O12 Si2 C27 168.7(3) . . . . ? C28 C27 Si2 O3 77.5(3) . . . . ? C28 C27 Si2 O8 -161.9(3) . . . . ? C28 C27 Si2 O12 -44.7(3) . . . . ? Ta1 O2 Si3 O6 50.0(10) . . . . ? Ta1 O2 Si3 O7 -69.0(10) . . . . ? Ta1 O2 Si3 C11 171.1(9) . . . . ? Si4 O6 Si3 O2 -30.4(4) . . . . ? Si4 O6 Si3 O7 88.3(4) . . . . ? Si4 O6 Si3 C11 -154.4(3) . . . . ? Si5 O7 Si3 O2 58.3(3) . . . . ? Si5 O7 Si3 O6 -61.3(3) . . . . ? Si5 O7 Si3 C11 -178.7(3) . . . . ? C12 C11 Si3 O2 -155.5(3) . . . . ? C12 C11 Si3 O6 -33.5(3) . . . . ? C12 C11 Si3 O7 84.4(3) . . . . ? Si3 O6 Si4 O10 -70.9(4) . . . . ? Si3 O6 Si4 O4 48.3(4) . . . . ? Si3 O6 Si4 C35 167.1(3) . . . . ? Si6 O10 Si4 O6 31.7(4) . . . . ? Si6 O10 Si4 O4 -87.5(3) . . . . ? Si6 O10 Si4 C35 153.2(3) . . . . ? Si1 O4 Si4 O6 -62.9(3) . . . . ? Si1 O4 Si4 O10 56.8(3) . . . . ? Si1 O4 Si4 C35 177.5(2) . . . . ? C36 C35 Si4 O6 39.9(3) . . . . ? C36 C35 Si4 O10 -81.5(3) . . . . ? C36 C35 Si4 O4 159.0(3) . . . . ? Si6 O9 Si5 O8 61.3(7) . . . . ? Si6 O9 Si5 O7 -58.0(7) . . . . ? Si6 O9 Si5 C15 -177.4(7) . . . . ? Si2 O8 Si5 O9 -42.9(3) . . . . ? Si2 O8 Si5 O7 76.2(3) . . . . ? Si2 O8 Si5 C15 -165.0(3) . . . . ? Si3 O7 Si5 O9 44.3(3) . . . . ? Si3 O7 Si5 O8 -74.5(3) . . . . ? Si3 O7 Si5 C15 165.5(3) . . . . ? C16 C15 Si5 O9 76.3(3) . . . . ? C16 C15 Si5 O8 -163.2(3) . . . . ? C16 C15 Si5 O7 -43.6(3) . . . . ? Si5 O9 Si6 O10 58.6(7) . . . . ? Si5 O9 Si6 O11 -59.8(7) . . . . ? Si5 O9 Si6 C19 178.0(7) . . . . ? Si4 O10 Si6 O9 -30.4(4) . . . . ? Si4 O10 Si6 O11 87.6(3) . . . . ? Si4 O10 Si6 C19 -148.5(3) . . . . ? Si7 O11 Si6 O9 52.0(3) . . . . ? Si7 O11 Si6 O10 -66.8(3) . . . . ? Si7 O11 Si6 C19 171.0(2) . . . . ? C20 C19 Si6 O9 52.1(3) . . . . ? C20 C19 Si6 O10 171.2(3) . . . . ? C20 C19 Si6 O11 -67.2(3) . . . . ? Si2 O12 Si7 O11 98.0(3) . . . . ? Si2 O12 Si7 O5 -16.5(3) . . . . ? Si2 O12 Si7 C23 -137.5(3) . . . . ? Si6 O11 Si7 O12 -78.2(2) . . . . ? Si6 O11 Si7 O5 36.0(3) . . . . ? Si6 O11 Si7 C23 158.2(2) . . . . ? Si1 O5 Si7 O12 -157.7(3) . . . . ? Si1 O5 Si7 O11 86.8(3) . . . . ? Si1 O5 Si7 C23 -36.5(4) . . . . ? C24 C23 Si7 O12 -45.0(4) . . . . ? C24 C23 Si7 O11 77.0(3) . . . . ? C24 C23 Si7 O5 -163.2(3) . . . . ? Si14 O24 Si8 O13 96.8(2) . . . . ? Si14 O24 Si8 O17 -14.9(3) . . . . ? Si14 O24 Si8 C49 -139.6(2) . . . . ? Si14 O24 Si8 Ta2 60.6(3) . . . . ? Ta2 O13 Si8 O24 -106.86(17) . . . . ? Ta2 O13 Si8 O17 6.32(19) . . . . ? Ta2 O13 Si8 C49 129.11(18) . . . . ? Si11 O17 Si8 O24 -103.9(4) . . . . ? Si11 O17 Si8 O13 138.8(4) . . . . ? Si11 O17 Si8 C49 18.7(4) . . . . ? Si11 O17 Si8 Ta2 142.5(4) . . . . ? C50 C49 Si8 O24 -60.5(3) . . . . ? C50 C49 Si8 O13 63.7(3) . . . . ? C50 C49 Si8 O17 179.8(3) . . . . ? C50 C49 Si8 Ta2 96.4(3) . . . . ? Ta2 O14 Si9 O23 78.1(6) . . . . ? Ta2 O14 Si9 O22 -41.2(6) . . . . ? Ta2 O14 Si9 C57 -161.4(5) . . . . ? Si14 O23 Si9 O14 -28.0(4) . . . . ? Si14 O23 Si9 O22 91.4(3) . . . . ? Si14 O23 Si9 C57 -150.3(3) . . . . ? Si12 O22 Si9 O14 69.6(3) . . . . ? Si12 O22 Si9 O23 -50.3(3) . . . . ? Si12 O22 Si9 C57 -168.5(3) . . . . ? C58 C57 Si9 O14 -151.2(3) . . . . ? C58 C57 Si9 O23 -30.0(3) . . . . ? C58 C57 Si9 O22 88.4(3) . . . . ? Ta2 O15 Si10 O18 101.6(3) . . . . ? Ta2 O15 Si10 O16 -16.8(4) . . . . ? Ta2 O15 Si10 C69 -136.1(3) . . . . ? Si12 O18 Si10 O15 -60.1(3) . . . . ? Si12 O18 Si10 O16 59.9(3) . . . . ? Si12 O18 Si10 C69 178.9(3) . . . . ? Si11 O16 Si10 O15 40.3(3) . . . . ? Si11 O16 Si10 O18 -78.6(3) . . . . ? Si11 O16 Si10 C69 160.3(3) . . . . ? C70 C69 Si10 O15 -177.6(3) . . . . ? C70 C69 Si10 O18 -57.0(3) . . . . ? C70 C69 Si10 O16 61.7(3) . . . . ? Si10 O16 Si11 O17 -19.0(3) . . . . ? Si10 O16 Si11 O19 95.4(3) . . . . ? Si10 O16 Si11 C73 -140.9(3) . . . . ? Si8 O17 Si11 O16 -152.5(3) . . . . ? Si8 O17 Si11 O19 91.4(4) . . . . ? Si8 O17 Si11 C73 -31.0(4) . . . . ? Si13 O19 Si11 O16 -79.3(2) . . . . ? Si13 O19 Si11 O17 35.2(3) . . . . ? Si13 O19 Si11 C73 157.5(2) . . . . ? C74 C73 Si11 O16 -49.0(4) . . . . ? C74 C73 Si11 O17 -167.9(3) . . . . ? C74 C73 Si11 O19 72.9(3) . . . . ? Si13 O20 Si12 O22 -63.2(8) . . . . ? Si13 O20 Si12 O18 56.3(8) . . . . ? Si13 O20 Si12 C61 177.1(7) . . . . ? Si9 O22 Si12 O20 33.9(3) . . . . ? Si9 O22 Si12 O18 -85.3(3) . . . . ? Si9 O22 Si12 C61 155.0(3) . . . . ? Si10 O18 Si12 O20 -53.6(3) . . . . ? Si10 O18 Si12 O22 65.7(3) . . . . ? Si10 O18 Si12 C61 -175.2(3) . . . . ? C62 C61 Si12 O20 73.0(3) . . . . ? C62 C61 Si12 O22 -46.9(3) . . . . ? C62 C61 Si12 O18 -166.5(3) . . . . ? Si12 O20 Si13 O21 65.7(8) . . . . ? Si12 O20 Si13 O19 -52.7(8) . . . . ? Si12 O20 Si13 C65 -175.5(7) . . . . ? Si14 O21 Si13 O20 -25.9(4) . . . . ? Si14 O21 Si13 O19 91.4(3) . . . . ? Si14 O21 Si13 C65 -144.2(3) . . . . ? Si11 O19 Si13 O20 54.0(2) . . . . ? Si11 O19 Si13 O21 -64.5(2) . . . . ? Si11 O19 Si13 C65 173.5(2) . . . . ? C66 C65 Si13 O20 54.0(3) . . . . ? C66 C65 Si13 O21 173.0(3) . . . . ? C66 C65 Si13 O19 -65.1(3) . . . . ? Si9 O23 Si14 O21 -78.0(4) . . . . ? Si9 O23 Si14 O24 41.7(4) . . . . ? Si9 O23 Si14 C53 160.3(3) . . . . ? Si13 O21 Si14 O23 28.9(4) . . . . ? Si13 O21 Si14 O24 -90.6(3) . . . . ? Si13 O21 Si14 C53 150.2(3) . . . . ? Si8 O24 Si14 O23 -67.2(3) . . . . ? Si8 O24 Si14 O21 52.3(3) . . . . ? Si8 O24 Si14 C53 173.0(2) . . . . ? C54 C53 Si14 O23 38.8(3) . . . . ? C54 C53 Si14 O21 -82.0(3) . . . . ? C54 C53 Si14 O24 158.0(3) . . . . ? Si2 O3 Ta1 O2 -70.4(3) . . . . ? Si2 O3 Ta1 O1 7.8(4) . . . . ? Si2 O3 Ta1 C5 -152.8(3) . . . . ? Si2 O3 Ta1 C1 -151.3(3) . . . . ? Si2 O3 Ta1 C2 178.2(3) . . . . ? Si2 O3 Ta1 C4 160.1(3) . . . . ? Si2 O3 Ta1 Cl1 79.8(3) . . . . ? Si2 O3 Ta1 C3 152.5(3) . . . . ? Si2 O3 Ta1 Si1 7.8(3) . . . . ? Si3 O2 Ta1 O3 67.9(9) . . . . ? Si3 O2 Ta1 O1 -72.9(9) . . . . ? Si3 O2 Ta1 C5 -160.4(10) . . . . ? Si3 O2 Ta1 C1 165.3(10) . . . . ? Si3 O2 Ta1 C2 148.2(9) . . . . ? Si3 O2 Ta1 C4 -150.5(9) . . . . ? Si3 O2 Ta1 Cl1 -4.1(11) . . . . ? Si3 O2 Ta1 C3 172.9(9) . . . . ? Si3 O2 Ta1 Si1 -44.7(9) . . . . ? Si1 O1 Ta1 O3 0.0(3) . . . . ? Si1 O1 Ta1 O2 78.78(16) . . . . ? Si1 O1 Ta1 C5 165.52(17) . . . . ? Si1 O1 Ta1 C1 155.69(15) . . . . ? Si1 O1 Ta1 C2 -165.96(15) . . . . ? Si1 O1 Ta1 C4 -160.78(18) . . . . ? Si1 O1 Ta1 Cl1 -72.04(14) . . . . ? Si1 O1 Ta1 C3 -143.11(16) . . . . ? C4 C5 Ta1 O3 -113.1(2) . . . . ? C1 C5 Ta1 O3 2.7(3) . . . . ? C10 C5 Ta1 O3 125.6(3) . . . . ? C4 C5 Ta1 O2 164.4(2) . . . . ? C1 C5 Ta1 O2 -79.7(2) . . . . ? C10 C5 Ta1 O2 43.1(3) . . . . ? C4 C5 Ta1 O1 79.2(2) . . . . ? C1 C5 Ta1 O1 -164.9(2) . . . . ? C10 C5 Ta1 O1 -42.1(3) . . . . ? C4 C5 Ta1 C1 -115.8(3) . . . . ? C10 C5 Ta1 C1 122.8(4) . . . . ? C4 C5 Ta1 C2 -77.7(3) . . . . ? C1 C5 Ta1 C2 38.2(2) . . . . ? C10 C5 Ta1 C2 161.0(4) . . . . ? C1 C5 Ta1 C4 115.8(3) . . . . ? C10 C5 Ta1 C4 -121.3(4) . . . . ? C4 C5 Ta1 Cl1 -1.3(3) . . . . ? C1 C5 Ta1 Cl1 114.5(2) . . . . ? C10 C5 Ta1 Cl1 -122.6(3) . . . . ? C4 C5 Ta1 C3 -37.7(2) . . . . ? C1 C5 Ta1 C3 78.2(2) . . . . ? C10 C5 Ta1 C3 -159.0(4) . . . . ? C4 C5 Ta1 Si1 86.7(2) . . . . ? C1 C5 Ta1 Si1 -157.43(19) . . . . ? C10 C5 Ta1 Si1 -34.6(3) . . . . ? C2 C1 Ta1 O3 -64.8(2) . . . . ? C5 C1 Ta1 O3 -177.9(2) . . . . ? C6 C1 Ta1 O3 59.3(3) . . . . ? C2 C1 Ta1 O2 -150.4(2) . . . . ? C5 C1 Ta1 O2 96.5(2) . . . . ? C6 C1 Ta1 O2 -26.3(3) . . . . ? C2 C1 Ta1 O1 130.6(2) . . . . ? C5 C1 Ta1 O1 17.5(3) . . . . ? C6 C1 Ta1 O1 -105.3(3) . . . . ? C2 C1 Ta1 C5 113.1(3) . . . . ? C6 C1 Ta1 C5 -122.8(4) . . . . ? C5 C1 Ta1 C2 -113.1(3) . . . . ? C6 C1 Ta1 C2 124.1(4) . . . . ? C2 C1 Ta1 C4 76.2(2) . . . . ? C5 C1 Ta1 C4 -36.9(2) . . . . ? C6 C1 Ta1 C4 -159.7(4) . . . . ? C2 C1 Ta1 Cl1 22.5(3) . . . . ? C5 C1 Ta1 Cl1 -90.6(2) . . . . ? C6 C1 Ta1 Cl1 146.6(3) . . . . ? C2 C1 Ta1 C3 35.9(2) . . . . ? C5 C1 Ta1 C3 -77.2(2) . . . . ? C6 C1 Ta1 C3 160.0(4) . . . . ? C2 C1 Ta1 Si1 150.56(18) . . . . ? C5 C1 Ta1 Si1 37.4(3) . . . . ? C6 C1 Ta1 Si1 -85.3(3) . . . . ? C3 C2 Ta1 O3 -128.6(2) . . . . ? C1 C2 Ta1 O3 114.9(2) . . . . ? C7 C2 Ta1 O3 -4.0(3) . . . . ? C3 C2 Ta1 O2 148.0(2) . . . . ? C1 C2 Ta1 O2 31.5(2) . . . . ? C7 C2 Ta1 O2 -87.4(3) . . . . ? C3 C2 Ta1 O1 42.3(3) . . . . ? C1 C2 Ta1 O1 -74.2(3) . . . . ? C7 C2 Ta1 O1 166.9(3) . . . . ? C3 C2 Ta1 C5 77.5(2) . . . . ? C1 C2 Ta1 C5 -39.0(2) . . . . ? C7 C2 Ta1 C5 -157.9(4) . . . . ? C3 C2 Ta1 C1 116.5(3) . . . . ? C7 C2 Ta1 C1 -118.9(4) . . . . ? C3 C2 Ta1 C4 36.1(2) . . . . ? C1 C2 Ta1 C4 -80.4(2) . . . . ? C7 C2 Ta1 C4 160.7(4) . . . . ? C3 C2 Ta1 Cl1 -46.1(2) . . . . ? C1 C2 Ta1 Cl1 -162.6(2) . . . . ? C7 C2 Ta1 Cl1 78.5(3) . . . . ? C1 C2 Ta1 C3 -116.5(3) . . . . ? C7 C2 Ta1 C3 124.6(4) . . . . ? C3 C2 Ta1 Si1 18.4(5) . . . . ? C1 C2 Ta1 Si1 -98.1(4) . . . . ? C7 C2 Ta1 Si1 143.0(3) . . . . ? C5 C4 Ta1 O3 100.2(3) . . . . ? C3 C4 Ta1 O3 -13.7(3) . . . . ? C9 C4 Ta1 O3 -136.4(3) . . . . ? C5 C4 Ta1 O2 -17.9(3) . . . . ? C3 C4 Ta1 O2 -131.7(2) . . . . ? C9 C4 Ta1 O2 105.6(3) . . . . ? C5 C4 Ta1 O1 -97.4(2) . . . . ? C3 C4 Ta1 O1 148.8(2) . . . . ? C9 C4 Ta1 O1 26.1(3) . . . . ? C3 C4 Ta1 C5 -113.8(4) . . . . ? C9 C4 Ta1 C5 123.5(4) . . . . ? C5 C4 Ta1 C1 37.5(2) . . . . ? C3 C4 Ta1 C1 -76.4(3) . . . . ? C9 C4 Ta1 C1 161.0(4) . . . . ? C5 C4 Ta1 C2 78.3(3) . . . . ? C3 C4 Ta1 C2 -35.5(2) . . . . ? C9 C4 Ta1 C2 -158.2(4) . . . . ? C5 C4 Ta1 Cl1 178.9(2) . . . . ? C3 C4 Ta1 Cl1 65.0(2) . . . . ? C9 C4 Ta1 Cl1 -57.6(3) . . . . ? C5 C4 Ta1 C3 113.8(4) . . . . ? C9 C4 Ta1 C3 -122.7(4) . . . . ? C5 C4 Ta1 Si1 -106.9(2) . . . . ? C3 C4 Ta1 Si1 139.3(2) . . . . ? C9 C4 Ta1 Si1 16.6(3) . . . . ? C2 C3 Ta1 O3 52.5(2) . . . . ? C4 C3 Ta1 O3 170.2(2) . . . . ? C8 C3 Ta1 O3 -68.2(4) . . . . ? C2 C3 Ta1 O2 -46.1(3) . . . . ? C4 C3 Ta1 O2 71.5(3) . . . . ? C8 C3 Ta1 O2 -166.9(3) . . . . ? C2 C3 Ta1 O1 -150.8(2) . . . . ? C4 C3 Ta1 O1 -33.1(3) . . . . ? C8 C3 Ta1 O1 88.5(4) . . . . ? C2 C3 Ta1 C5 -79.3(2) . . . . ? C4 C3 Ta1 C5 38.4(2) . . . . ? C8 C3 Ta1 C5 160.0(4) . . . . ? C2 C3 Ta1 C1 -37.1(2) . . . . ? C4 C3 Ta1 C1 80.6(2) . . . . ? C8 C3 Ta1 C1 -157.8(4) . . . . ? C4 C3 Ta1 C2 117.7(3) . . . . ? C8 C3 Ta1 C2 -120.8(5) . . . . ? C2 C3 Ta1 C4 -117.7(3) . . . . ? C8 C3 Ta1 C4 121.6(5) . . . . ? C2 C3 Ta1 Cl1 132.2(2) . . . . ? C4 C3 Ta1 Cl1 -110.1(2) . . . . ? C8 C3 Ta1 Cl1 11.5(3) . . . . ? C2 C3 Ta1 Si1 -173.11(18) . . . . ? C4 C3 Ta1 Si1 -55.4(3) . . . . ? C8 C3 Ta1 Si1 66.1(4) . . . . ? O4 Si1 Ta1 O3 -94.45(14) . . . . ? O1 Si1 Ta1 O3 179.98(18) . . . . ? O5 Si1 Ta1 O3 1.65(13) . . . . ? C31 Si1 Ta1 O3 107.03(18) . . . . ? O4 Si1 Ta1 O2 -11.98(13) . . . . ? O1 Si1 Ta1 O2 -97.55(18) . . . . ? O5 Si1 Ta1 O2 84.12(12) . . . . ? C31 Si1 Ta1 O2 -170.50(18) . . . . ? O4 Si1 Ta1 O1 85.57(19) . . . . ? O5 Si1 Ta1 O1 -178.33(19) . . . . ? C31 Si1 Ta1 O1 -73.0(2) . . . . ? O4 Si1 Ta1 C5 69.63(15) . . . . ? O1 Si1 Ta1 C5 -15.94(19) . . . . ? O5 Si1 Ta1 C5 165.73(14) . . . . ? C31 Si1 Ta1 C5 -88.89(19) . . . . ? O4 Si1 Ta1 C1 47.4(2) . . . . ? O1 Si1 Ta1 C1 -38.2(2) . . . . ? O5 Si1 Ta1 C1 143.45(19) . . . . ? C31 Si1 Ta1 C1 -111.2(2) . . . . ? O4 Si1 Ta1 C2 121.0(3) . . . . ? O1 Si1 Ta1 C2 35.4(4) . . . . ? O5 Si1 Ta1 C2 -142.9(3) . . . . ? C31 Si1 Ta1 C2 -37.5(4) . . . . ? O4 Si1 Ta1 C4 105.65(14) . . . . ? O1 Si1 Ta1 C4 20.08(19) . . . . ? O5 Si1 Ta1 C4 -158.25(14) . . . . ? C31 Si1 Ta1 C4 -52.87(18) . . . . ? O4 Si1 Ta1 Cl1 -171.58(12) . . . . ? O1 Si1 Ta1 Cl1 102.85(16) . . . . ? O5 Si1 Ta1 Cl1 -75.49(10) . . . . ? C31 Si1 Ta1 Cl1 29.89(16) . . . . ? O4 Si1 Ta1 C3 134.15(16) . . . . ? O1 Si1 Ta1 C3 48.6(2) . . . . ? O5 Si1 Ta1 C3 -129.75(15) . . . . ? C31 Si1 Ta1 C3 -24.4(2) . . . . ? Si10 O15 Ta2 O14 -86.9(3) . . . . ? Si10 O15 Ta2 O13 -8.6(4) . . . . ? Si10 O15 Ta2 C40 -167.3(3) . . . . ? Si10 O15 Ta2 C41 -168.4(3) . . . . ? Si10 O15 Ta2 C42 160.5(3) . . . . ? Si10 O15 Ta2 C39 146.0(3) . . . . ? Si10 O15 Ta2 Cl2 63.5(3) . . . . ? Si10 O15 Ta2 C43 135.8(3) . . . . ? Si10 O15 Ta2 Si8 -9.2(3) . . . . ? Si9 O14 Ta2 O15 38.8(6) . . . . ? Si9 O14 Ta2 O13 -98.7(6) . . . . ? Si9 O14 Ta2 C40 169.4(6) . . . . ? Si9 O14 Ta2 C41 134.8(6) . . . . ? Si9 O14 Ta2 C42 119.3(6) . . . . ? Si9 O14 Ta2 Cl2 -31.3(7) . . . . ? Si9 O14 Ta2 C43 146.4(5) . . . . ? Si9 O14 Ta2 Si8 -71.4(6) . . . . ? Si8 O13 Ta2 O15 -1.3(3) . . . . ? Si8 O13 Ta2 O14 77.66(16) . . . . ? Si8 O13 Ta2 C40 162.57(18) . . . . ? Si8 O13 Ta2 C41 153.95(16) . . . . ? Si8 O13 Ta2 C42 -164.35(16) . . . . ? Si8 O13 Ta2 C39 -164.07(18) . . . . ? Si8 O13 Ta2 Cl2 -73.38(15) . . . . ? Si8 O13 Ta2 C43 -144.22(16) . . . . ? C39 C40 Ta2 O15 -117.5(3) . . . . ? C41 C40 Ta2 O15 -1.9(3) . . . . ? C45 C40 Ta2 O15 121.7(3) . . . . ? C39 C40 Ta2 O14 161.6(3) . . . . ? C41 C40 Ta2 O14 -82.8(2) . . . . ? C45 C40 Ta2 O14 40.8(3) . . . . ? C39 C40 Ta2 O13 77.0(2) . . . . ? C41 C40 Ta2 O13 -167.5(2) . . . . ? C45 C40 Ta2 O13 -43.8(3) . . . . ? C39 C40 Ta2 C41 -115.5(3) . . . . ? C45 C40 Ta2 C41 123.6(4) . . . . ? C39 C40 Ta2 C42 -77.7(3) . . . . ? C41 C40 Ta2 C42 37.8(2) . . . . ? C45 C40 Ta2 C42 161.4(4) . . . . ? C41 C40 Ta2 C39 115.5(3) . . . . ? C45 C40 Ta2 C39 -120.8(5) . . . . ? C39 C40 Ta2 Cl2 -5.6(3) . . . . ? C41 C40 Ta2 Cl2 110.0(2) . . . . ? C45 C40 Ta2 Cl2 -126.4(3) . . . . ? C39 C40 Ta2 C43 -37.5(2) . . . . ? C41 C40 Ta2 C43 78.1(3) . . . . ? C45 C40 Ta2 C43 -158.3(4) . . . . ? C39 C40 Ta2 Si8 86.0(2) . . . . ? C41 C40 Ta2 Si8 -158.5(2) . . . . ? C45 C40 Ta2 Si8 -34.8(4) . . . . ? C42 C41 Ta2 O15 -67.9(2) . . . . ? C40 C41 Ta2 O15 178.5(2) . . . . ? C46 C41 Ta2 O15 57.0(4) . . . . ? C42 C41 Ta2 O14 -153.3(2) . . . . ? C40 C41 Ta2 O14 93.1(2) . . . . ? C46 C41 Ta2 O14 -28.4(3) . . . . ? C42 C41 Ta2 O13 129.0(2) . . . . ? C40 C41 Ta2 O13 15.4(3) . . . . ? C46 C41 Ta2 O13 -106.2(3) . . . . ? C42 C41 Ta2 C40 113.6(3) . . . . ? C46 C41 Ta2 C40 -121.6(5) . . . . ? C40 C41 Ta2 C42 -113.6(3) . . . . ? C46 C41 Ta2 C42 124.8(5) . . . . ? C42 C41 Ta2 C39 76.4(2) . . . . ? C40 C41 Ta2 C39 -37.2(2) . . . . ? C46 C41 Ta2 C39 -158.7(4) . . . . ? C42 C41 Ta2 Cl2 17.6(3) . . . . ? C40 C41 Ta2 Cl2 -96.0(2) . . . . ? C46 C41 Ta2 Cl2 142.4(3) . . . . ? C42 C41 Ta2 C43 36.3(2) . . . . ? C40 C41 Ta2 C43 -77.3(2) . . . . ? C46 C41 Ta2 C43 161.2(4) . . . . ? C42 C41 Ta2 Si8 151.52(18) . . . . ? C40 C41 Ta2 Si8 37.9(3) . . . . ? C46 C41 Ta2 Si8 -83.6(4) . . . . ? C41 C42 Ta2 O15 111.6(2) . . . . ? C43 C42 Ta2 O15 -132.2(2) . . . . ? C47 C42 Ta2 O15 -8.4(3) . . . . ? C41 C42 Ta2 O14 28.7(3) . . . . ? C43 C42 Ta2 O14 144.9(2) . . . . ? C47 C42 Ta2 O14 -91.4(3) . . . . ? C41 C42 Ta2 O13 -80.0(3) . . . . ? C43 C42 Ta2 O13 36.2(3) . . . . ? C47 C42 Ta2 O13 159.9(3) . . . . ? C41 C42 Ta2 C40 -38.8(2) . . . . ? C43 C42 Ta2 C40 77.4(2) . . . . ? C47 C42 Ta2 C40 -158.8(4) . . . . ? C43 C42 Ta2 C41 116.2(3) . . . . ? C47 C42 Ta2 C41 -120.0(4) . . . . ? C41 C42 Ta2 C39 -80.4(3) . . . . ? C43 C42 Ta2 C39 35.9(2) . . . . ? C47 C42 Ta2 C39 159.6(4) . . . . ? C41 C42 Ta2 Cl2 -166.2(2) . . . . ? C43 C42 Ta2 Cl2 -50.0(2) . . . . ? C47 C42 Ta2 Cl2 73.7(3) . . . . ? C41 C42 Ta2 C43 -116.2(3) . . . . ? C47 C42 Ta2 C43 123.7(4) . . . . ? C41 C42 Ta2 Si8 -108.0(4) . . . . ? C43 C42 Ta2 Si8 8.2(5) . . . . ? C47 C42 Ta2 Si8 131.9(3) . . . . ? C43 C39 Ta2 O15 -18.2(3) . . . . ? C40 C39 Ta2 O15 95.7(3) . . . . ? C44 C39 Ta2 O15 -141.3(3) . . . . ? C43 C39 Ta2 O14 -134.6(2) . . . . ? C40 C39 Ta2 O14 -20.7(3) . . . . ? C44 C39 Ta2 O14 102.3(4) . . . . ? C43 C39 Ta2 O13 144.5(3) . . . . ? C40 C39 Ta2 O13 -101.6(2) . . . . ? C44 C39 Ta2 O13 21.4(3) . . . . ? C43 C39 Ta2 C40 -113.9(4) . . . . ? C44 C39 Ta2 C40 123.1(5) . . . . ? C43 C39 Ta2 C41 -76.3(3) . . . . ? C40 C39 Ta2 C41 37.5(2) . . . . ? C44 C39 Ta2 C41 160.6(4) . . . . ? C43 C39 Ta2 C42 -35.7(2) . . . . ? C40 C39 Ta2 C42 78.2(3) . . . . ? C44 C39 Ta2 C42 -158.8(4) . . . . ? C43 C39 Ta2 Cl2 61.5(2) . . . . ? C40 C39 Ta2 Cl2 175.4(2) . . . . ? C44 C39 Ta2 Cl2 -61.6(3) . . . . ? C40 C39 Ta2 C43 113.9(4) . . . . ? C44 C39 Ta2 C43 -123.1(5) . . . . ? C43 C39 Ta2 Si8 136.7(2) . . . . ? C40 C39 Ta2 Si8 -109.4(2) . . . . ? C44 C39 Ta2 Si8 13.7(4) . . . . ? C42 C43 Ta2 O15 49.5(2) . . . . ? C39 C43 Ta2 O15 167.2(2) . . . . ? C48 C43 Ta2 O15 -70.4(4) . . . . ? C42 C43 Ta2 O14 -50.9(3) . . . . ? C39 C43 Ta2 O14 66.8(3) . . . . ? C48 C43 Ta2 O14 -170.8(3) . . . . ? C42 C43 Ta2 O13 -155.9(2) . . . . ? C39 C43 Ta2 O13 -38.1(3) . . . . ? C48 C43 Ta2 O13 84.2(4) . . . . ? C42 C43 Ta2 C40 -79.2(3) . . . . ? C39 C43 Ta2 C40 38.6(2) . . . . ? C48 C43 Ta2 C40 160.9(5) . . . . ? C42 C43 Ta2 C41 -37.0(2) . . . . ? C39 C43 Ta2 C41 80.7(3) . . . . ? C48 C43 Ta2 C41 -156.9(4) . . . . ? C39 C43 Ta2 C42 117.8(3) . . . . ? C48 C43 Ta2 C42 -119.9(5) . . . . ? C42 C43 Ta2 C39 -117.8(3) . . . . ? C48 C43 Ta2 C39 122.3(5) . . . . ? C42 C43 Ta2 Cl2 127.8(2) . . . . ? C39 C43 Ta2 Cl2 -114.4(2) . . . . ? C48 C43 Ta2 Cl2 8.0(4) . . . . ? C42 C43 Ta2 Si8 -177.10(18) . . . . ? C39 C43 Ta2 Si8 -59.3(3) . . . . ? C48 C43 Ta2 Si8 63.0(4) . . . . ? O24 Si8 Ta2 O15 -92.51(13) . . . . ? O13 Si8 Ta2 O15 179.09(18) . . . . ? O17 Si8 Ta2 O15 5.61(13) . . . . ? C49 Si8 Ta2 O15 111.69(18) . . . . ? O24 Si8 Ta2 O14 -10.17(13) . . . . ? O13 Si8 Ta2 O14 -98.57(18) . . . . ? O17 Si8 Ta2 O14 87.96(12) . . . . ? C49 Si8 Ta2 O14 -165.96(18) . . . . ? O24 Si8 Ta2 O13 88.4(2) . . . . ? O17 Si8 Ta2 O13 -173.5(2) . . . . ? C49 Si8 Ta2 O13 -67.4(2) . . . . ? O24 Si8 Ta2 C40 68.65(16) . . . . ? O13 Si8 Ta2 C40 -19.7(2) . . . . ? O17 Si8 Ta2 C40 166.78(15) . . . . ? C49 Si8 Ta2 C40 -87.14(19) . . . . ? O24 Si8 Ta2 C41 45.5(2) . . . . ? O13 Si8 Ta2 C41 -42.8(2) . . . . ? O17 Si8 Ta2 C41 143.7(2) . . . . ? C49 Si8 Ta2 C41 -110.2(2) . . . . ? O24 Si8 Ta2 C42 129.5(4) . . . . ? O13 Si8 Ta2 C42 41.1(4) . . . . ? O17 Si8 Ta2 C42 -132.4(4) . . . . ? C49 Si8 Ta2 C42 -26.3(4) . . . . ? O24 Si8 Ta2 C39 105.32(15) . . . . ? O13 Si8 Ta2 C39 16.9(2) . . . . ? O17 Si8 Ta2 C39 -156.55(14) . . . . ? C49 Si8 Ta2 C39 -50.47(19) . . . . ? O24 Si8 Ta2 Cl2 -169.98(11) . . . . ? O13 Si8 Ta2 Cl2 101.62(17) . . . . ? O17 Si8 Ta2 Cl2 -71.85(10) . . . . ? C49 Si8 Ta2 Cl2 34.23(16) . . . . ? O24 Si8 Ta2 C43 135.46(16) . . . . ? O13 Si8 Ta2 C43 47.1(2) . . . . ? O17 Si8 Ta2 C43 -126.41(16) . . . . ? C49 Si8 Ta2 C43 -20.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.40 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.336 _refine_diff_density_min -1.844 _refine_diff_density_rms 0.148 data_3 _database_code_depnum_ccdc_archive 'CCDC 897183' #TrackingRef '15929_web_deposit_cif_file_1_PascalGuillo_1354754392.CCDC 897183.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H81 O12 Si7 Ta' _chemical_formula_weight 1119.62 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4766(7) _cell_length_b 11.7685(7) _cell_length_c 22.1260(15) _cell_angle_alpha 78.832(3) _cell_angle_beta 79.710(3) _cell_angle_gamma 79.243(3) _cell_volume 2600.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9345 _cell_measurement_theta_min 2.378 _cell_measurement_theta_max 25.375 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1164 _exptl_absorpt_coefficient_mu 2.327 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2603 _exptl_absorpt_correction_T_max 0.8024 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD' _diffrn_measurement_method '/w and /f scans' _diffrn_detector_area_resol_mean 8.129 _diffrn_reflns_number 67291 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 25.41 _reflns_number_total 9559 _reflns_number_gt 9155 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex2 v. 2009.1' _computing_cell_refinement 'Bruker Apex2 v. 2009.1' _computing_data_reduction 'Bruker Apex2 v. 2009.1' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEP-32 _computing_publication_material CIFTAB _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^)+(0.0213P)^2^+5.8532P] 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 9559 _refine_ls_number_parameters 552 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_gt 0.0231 _refine_ls_wR_factor_ref 0.0575 _refine_ls_wR_factor_gt 0.0559 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2032(2) 0.5189(2) 0.08229(11) 0.0114(5) Uani 1 1 d . . . H1A H 0.1350 0.4687 0.0917 0.017 Uiso 1 1 calc R . . H1B H 0.2855 0.4760 0.0636 0.017 Uiso 1 1 calc R . . H1C H 0.1758 0.5895 0.0531 0.017 Uiso 1 1 calc R . . C2 C 0.3005(3) 0.7588(2) 0.11882(13) 0.0186(6) Uani 1 1 d . . . C3 C 0.3873(3) 0.6724(3) 0.08861(13) 0.0196(6) Uani 1 1 d . . . C4 C 0.4625(3) 0.5991(2) 0.13307(13) 0.0196(6) Uani 1 1 d . . . C5 C 0.4242(3) 0.6424(2) 0.18997(13) 0.0187(6) Uani 1 1 d . . . C6 C 0.3224(3) 0.7401(2) 0.18163(13) 0.0191(6) Uani 1 1 d . . . C7 C 0.4119(3) 0.6716(3) 0.01973(14) 0.0282(7) Uani 1 1 d . . . H7A H 0.3313 0.7059 0.0020 0.042 Uiso 1 1 calc R . . H7B H 0.4388 0.5906 0.0121 0.042 Uiso 1 1 calc R . . H7C H 0.4817 0.7176 0.0001 0.042 Uiso 1 1 calc R . . C8 C 0.5669(3) 0.4958(3) 0.12272(16) 0.0287(7) Uani 1 1 d . . . H8A H 0.6499 0.5095 0.1324 0.043 Uiso 1 1 calc R . . H8B H 0.5784 0.4852 0.0791 0.043 Uiso 1 1 calc R . . H8C H 0.5408 0.4251 0.1499 0.043 Uiso 1 1 calc R . . C9 C 0.4883(3) 0.5958(3) 0.24742(14) 0.0267(7) Uani 1 1 d . . . H9A H 0.4705 0.5160 0.2641 0.040 Uiso 1 1 calc R . . H9B H 0.4529 0.6464 0.2788 0.040 Uiso 1 1 calc R . . H9C H 0.5834 0.5948 0.2367 0.040 Uiso 1 1 calc R . . C10 C 0.2522(3) 0.8140(3) 0.22943(14) 0.0261(7) Uani 1 1 d . . . H10A H 0.2616 0.8963 0.2137 0.039 Uiso 1 1 calc R . . H10B H 0.2905 0.7876 0.2681 0.039 Uiso 1 1 calc R . . H10C H 0.1589 0.8064 0.2377 0.039 Uiso 1 1 calc R . . C11 C 0.2046(3) 0.8563(3) 0.08994(15) 0.0266(7) Uani 1 1 d . . . H11A H 0.1205 0.8624 0.1178 0.040 Uiso 1 1 calc R . . H11B H 0.1915 0.8399 0.0499 0.040 Uiso 1 1 calc R . . H11C H 0.2391 0.9303 0.0833 0.040 Uiso 1 1 calc R . . C12 C -0.1945(3) 0.7501(2) 0.13043(12) 0.0170(6) Uani 1 1 d . . . H12A H -0.2850 0.7318 0.1375 0.020 Uiso 1 1 calc R . . H12B H -0.1996 0.8267 0.1436 0.020 Uiso 1 1 calc R . . C13 C -0.1447(3) 0.7639(2) 0.05963(12) 0.0194(6) Uani 1 1 d . . . H13 H -0.0525 0.7805 0.0527 0.023 Uiso 1 1 calc R . . C14 C -0.1434(4) 0.6547(3) 0.03239(14) 0.0295(7) Uani 1 1 d . . . H14A H -0.2325 0.6355 0.0394 0.044 Uiso 1 1 calc R . . H14B H -0.0849 0.5890 0.0526 0.044 Uiso 1 1 calc R . . H14C H -0.1119 0.6690 -0.0124 0.044 Uiso 1 1 calc R . . C15 C -0.2273(4) 0.8672(3) 0.02423(14) 0.0302(7) Uani 1 1 d . . . H15A H -0.1937 0.8746 -0.0204 0.045 Uiso 1 1 calc R . . H15B H -0.2225 0.9394 0.0390 0.045 Uiso 1 1 calc R . . H15C H -0.3188 0.8542 0.0313 0.045 Uiso 1 1 calc R . . C16 C -0.2905(3) 0.6931(2) 0.37053(13) 0.0200(6) Uani 1 1 d . . . H16A H -0.3760 0.6714 0.3680 0.024 Uiso 1 1 calc R . . H16B H -0.2785 0.6760 0.4149 0.024 Uiso 1 1 calc R . . C17 C -0.2974(4) 0.8261(3) 0.34811(16) 0.0338(8) Uani 1 1 d . . . H17 H -0.3032 0.8418 0.3025 0.041 Uiso 1 1 calc R . . C18 C -0.1749(5) 0.8691(3) 0.3565(2) 0.0596(13) Uani 1 1 d . . . H18A H -0.1847 0.9544 0.3438 0.089 Uiso 1 1 calc R . . H18B H -0.0985 0.8318 0.3308 0.089 Uiso 1 1 calc R . . H18C H -0.1625 0.8488 0.4004 0.089 Uiso 1 1 calc R . . C19 C -0.4198(5) 0.8933(4) 0.3806(2) 0.0561(12) Uani 1 1 d . . . H19A H -0.4159 0.8810 0.4254 0.084 Uiso 1 1 calc R . . H19B H -0.4976 0.8652 0.3738 0.084 Uiso 1 1 calc R . . H19C H -0.4251 0.9771 0.3637 0.084 Uiso 1 1 calc R . . C20 C 0.2334(3) 0.5898(2) 0.38160(12) 0.0169(6) Uani 1 1 d . . . H20A H 0.3271 0.5599 0.3685 0.020 Uiso 1 1 calc R . . H20B H 0.2214 0.6763 0.3700 0.020 Uiso 1 1 calc R . . C21 C 0.2043(3) 0.5594(2) 0.45321(13) 0.0188(6) Uani 1 1 d . . . H21 H 0.1939 0.4747 0.4643 0.023 Uiso 1 1 calc R . . C22 C 0.3200(3) 0.5759(3) 0.48213(14) 0.0275(7) Uani 1 1 d . . . H22A H 0.3342 0.6577 0.4706 0.041 Uiso 1 1 calc R . . H22B H 0.3992 0.5245 0.4668 0.041 Uiso 1 1 calc R . . H22C H 0.3008 0.5560 0.5276 0.041 Uiso 1 1 calc R . . C23 C 0.0777(3) 0.6313(3) 0.47963(14) 0.0262(7) Uani 1 1 d . . . H23A H 0.0608 0.6071 0.5249 0.039 Uiso 1 1 calc R . . H23B H 0.0045 0.6186 0.4610 0.039 Uiso 1 1 calc R . . H23C H 0.0861 0.7147 0.4700 0.039 Uiso 1 1 calc R . . C24 C 0.2991(3) 0.1760(2) 0.16314(13) 0.0189(6) Uani 1 1 d . . . H24A H 0.2522 0.1083 0.1797 0.023 Uiso 1 1 calc R . . H24B H 0.2805 0.2052 0.1200 0.023 Uiso 1 1 calc R . . C25 C 0.4462(3) 0.1300(3) 0.15933(17) 0.0332(8) Uani 1 1 d . . . H25 H 0.4939 0.1987 0.1446 0.040 Uiso 1 1 calc R . . C26 C 0.4898(4) 0.0468(3) 0.11192(18) 0.0393(9) Uani 1 1 d . . . H26A H 0.4481 -0.0235 0.1264 0.059 Uiso 1 1 calc R . . H26B H 0.5855 0.0243 0.1072 0.059 Uiso 1 1 calc R . . H26C H 0.4639 0.0861 0.0717 0.059 Uiso 1 1 calc R . . C27 C 0.4845(4) 0.0704(4) 0.2217(2) 0.0546(12) Uani 1 1 d . . . H27A H 0.4581 0.1252 0.2515 0.082 Uiso 1 1 calc R . . H27B H 0.5799 0.0457 0.2172 0.082 Uiso 1 1 calc R . . H27C H 0.4404 0.0016 0.2368 0.082 Uiso 1 1 calc R . . C28 C -0.1237(3) 0.2924(2) 0.13344(13) 0.0182(6) Uani 1 1 d . . . H28A H -0.2202 0.2952 0.1405 0.022 Uiso 1 1 calc R . . H28B H -0.1001 0.3376 0.0915 0.022 Uiso 1 1 calc R . . C29 C -0.0591(3) 0.1642(3) 0.13310(14) 0.0222(6) Uani 1 1 d . . . H29 H 0.0379 0.1627 0.1217 0.027 Uiso 1 1 calc R . . C30 C -0.1064(3) 0.1153(3) 0.08314(16) 0.0301(7) Uani 1 1 d . . . H30A H -0.0589 0.0359 0.0805 0.045 Uiso 1 1 calc R . . H30B H -0.0898 0.1659 0.0428 0.045 Uiso 1 1 calc R . . H30C H -0.2008 0.1127 0.0942 0.045 Uiso 1 1 calc R . . C31 C -0.0836(4) 0.0869(3) 0.19636(16) 0.0335(8) Uani 1 1 d . . . H31A H -0.0415 0.1126 0.2264 0.050 Uiso 1 1 calc R . . H31B H -0.0466 0.0052 0.1927 0.050 Uiso 1 1 calc R . . H31C H -0.1783 0.0931 0.2107 0.050 Uiso 1 1 calc R . . C32 C -0.2909(3) 0.2533(2) 0.38396(13) 0.0168(6) Uani 1 1 d . . . H32A H -0.2795 0.1729 0.3744 0.020 Uiso 1 1 calc R . . H32B H -0.2732 0.2460 0.4272 0.020 Uiso 1 1 calc R . . C33 C -0.4348(3) 0.3092(3) 0.38172(13) 0.0196(6) Uani 1 1 d . . . H33 H -0.4410 0.3961 0.3779 0.023 Uiso 1 1 calc R . . C34 C -0.4827(3) 0.2842(3) 0.32529(14) 0.0271(7) Uani 1 1 d . . . H34A H -0.4842 0.1999 0.3298 0.041 Uiso 1 1 calc R . . H34B H -0.4233 0.3091 0.2875 0.041 Uiso 1 1 calc R . . H34C H -0.5714 0.3275 0.3223 0.041 Uiso 1 1 calc R . . AC35 C -0.5232(3) 0.2655(3) 0.44125(15) 0.0278(7) Uani 1 1 d . . . HC3A H -0.6144 0.3026 0.4385 0.042 Uiso 1 1 calc R . . HC3B H -0.4949 0.2857 0.4772 0.042 Uiso 1 1 calc R . . HC3C H -0.5171 0.1802 0.4462 0.042 Uiso 1 1 calc R . . C36 C 0.1859(3) 0.1506(2) 0.41303(13) 0.0211(6) Uani 1 1 d . . . H36A H 0.2823 0.1452 0.4096 0.025 Uiso 1 1 calc R . . H36B H 0.1470 0.1774 0.4530 0.025 Uiso 1 1 calc R . . C37 C 0.1583(9) 0.0334(4) 0.4174(3) 0.120(3) Uani 1 1 d . . . H37 H 0.0627 0.0465 0.4344 0.145 Uiso 1 1 calc R . . C38 C 0.1529(5) -0.0215(3) 0.36814(19) 0.0515(11) Uani 1 1 d . . . H38A H 0.1029 0.0329 0.3381 0.077 Uiso 1 1 calc R . . H38B H 0.1098 -0.0908 0.3838 0.077 Uiso 1 1 calc R . . H38C H 0.2422 -0.0456 0.3477 0.077 Uiso 1 1 calc R . . C39 C 0.2099(7) -0.0502(4) 0.4738(2) 0.090(2) Uani 1 1 d . . . H39A H 0.1650 -0.1189 0.4839 0.134 Uiso 1 1 calc R . . H39B H 0.1930 -0.0093 0.5097 0.134 Uiso 1 1 calc R . . H39C H 0.3047 -0.0755 0.4635 0.134 Uiso 1 1 calc R . . O1 O 0.05743(18) 0.65353(16) 0.16720(8) 0.0162(4) Uani 1 1 d . . . O2 O 0.18176(19) 0.55224(16) 0.26273(8) 0.0180(4) Uani 1 1 d . . . O12 O -0.02235(18) 0.26565(17) 0.34680(9) 0.0188(4) Uani 1 1 d . . . O3 O 0.30276(18) 0.40472(16) 0.18843(9) 0.0174(4) Uani 1 1 d . . . O4 O -0.01904(19) 0.59468(17) 0.34921(9) 0.0179(4) Uani 1 1 d . . . O5 O -0.15389(19) 0.64926(16) 0.25364(8) 0.0170(4) Uani 1 1 d . . . O6 O 0.1445(2) 0.39330(16) 0.36395(9) 0.0187(4) Uani 1 1 d . . . O7 O -0.19281(19) 0.46563(16) 0.34193(9) 0.0178(4) Uani 1 1 d . . . O8 O -0.16912(18) 0.32980(16) 0.25810(8) 0.0165(4) Uani 1 1 d . . . O9 O 0.21996(18) 0.24457(16) 0.28390(9) 0.0165(4) Uani 1 1 d . . . O10 O -0.11370(19) 0.50839(16) 0.17088(9) 0.0172(4) Uani 1 1 d . . . O11 O 0.07300(19) 0.33445(17) 0.19785(9) 0.0195(4) Uani 1 1 d . . . Si1 Si -0.09651(7) 0.63739(6) 0.18161(3) 0.01354(15) Uani 1 1 d . . . Si2 Si -0.15975(7) 0.59838(6) 0.32757(3) 0.01323(15) Uani 1 1 d . . . Si3 Si 0.13379(7) 0.53298(6) 0.33665(3) 0.01350(15) Uani 1 1 d . . . Si4 Si 0.22471(7) 0.29279(6) 0.20972(3) 0.01446(15) Uani 1 1 d . . . Si5 Si -0.08115(7) 0.36745(6) 0.19148(3) 0.01333(15) Uani 1 1 d . . . Si6 Si -0.16577(7) 0.33050(6) 0.33128(3) 0.01339(15) Uani 1 1 d . . . Si7 Si 0.13077(7) 0.26670(6) 0.35006(3) 0.01411(15) Uani 1 1 d . . . Ta1 Ta 0.233979(10) 0.571070(9) 0.171764(5) 0.01310(4) 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 0.0123(12) 0.0145(12) 0.0077(11) -0.0019(10) -0.0001(9) -0.0042(10) C2 0.0208(14) 0.0189(14) 0.0167(14) -0.0005(11) -0.0025(11) -0.0077(11) C3 0.0223(15) 0.0220(14) 0.0153(14) -0.0022(11) 0.0004(11) -0.0095(12) C4 0.0177(14) 0.0203(14) 0.0202(14) -0.0006(11) -0.0004(11) -0.0066(11) C5 0.0199(14) 0.0196(14) 0.0177(14) 0.0014(11) -0.0039(11) -0.0099(11) C6 0.0237(15) 0.0192(14) 0.0155(13) -0.0007(11) -0.0015(11) -0.0094(12) C7 0.0351(18) 0.0347(18) 0.0159(15) -0.0047(13) 0.0022(13) -0.0130(14) C8 0.0200(15) 0.0289(17) 0.0340(18) -0.0066(14) 0.0027(13) -0.0012(13) C9 0.0240(16) 0.0362(18) 0.0209(15) 0.0024(13) -0.0074(12) -0.0107(13) C10 0.0365(18) 0.0212(15) 0.0214(15) -0.0061(12) 0.0005(13) -0.0088(13) C11 0.0332(17) 0.0181(15) 0.0272(16) 0.0047(12) -0.0093(13) -0.0049(13) C12 0.0203(14) 0.0169(13) 0.0127(13) -0.0010(10) -0.0036(11) -0.0005(11) C13 0.0227(15) 0.0224(15) 0.0122(13) 0.0001(11) -0.0028(11) -0.0042(12) C14 0.047(2) 0.0258(16) 0.0140(14) -0.0031(12) -0.0042(13) -0.0019(14) C15 0.047(2) 0.0254(16) 0.0164(15) -0.0007(12) -0.0098(14) -0.0004(15) C16 0.0240(15) 0.0204(14) 0.0138(13) -0.0044(11) -0.0014(11) 0.0010(12) C17 0.048(2) 0.0197(16) 0.0262(17) -0.0039(13) 0.0006(15) 0.0075(14) C18 0.067(3) 0.0232(19) 0.088(4) -0.019(2) 0.005(3) -0.0122(19) C19 0.070(3) 0.034(2) 0.048(2) -0.0074(18) 0.004(2) 0.022(2) C20 0.0190(14) 0.0202(14) 0.0140(13) -0.0037(11) -0.0034(11) -0.0072(11) C21 0.0252(15) 0.0195(14) 0.0141(13) -0.0041(11) -0.0036(11) -0.0075(12) C22 0.0321(17) 0.0343(17) 0.0197(15) -0.0073(13) -0.0100(13) -0.0059(14) C23 0.0277(16) 0.0321(17) 0.0205(15) -0.0097(13) -0.0004(12) -0.0061(13) C24 0.0207(14) 0.0188(14) 0.0189(14) -0.0065(11) -0.0027(11) -0.0043(11) C25 0.0217(16) 0.0299(17) 0.052(2) -0.0217(16) -0.0008(15) -0.0018(13) C26 0.0324(19) 0.040(2) 0.045(2) -0.0220(17) 0.0046(16) 0.0006(16) C27 0.039(2) 0.068(3) 0.066(3) -0.044(2) -0.029(2) 0.022(2) C28 0.0216(14) 0.0191(14) 0.0146(13) -0.0040(11) -0.0050(11) -0.0012(11) C29 0.0239(15) 0.0224(15) 0.0236(15) -0.0109(12) -0.0045(12) -0.0036(12) C30 0.0306(17) 0.0312(17) 0.0344(18) -0.0186(14) -0.0091(14) -0.0024(14) C31 0.050(2) 0.0179(15) 0.0327(18) -0.0039(13) -0.0104(16) -0.0009(14) C32 0.0204(14) 0.0160(13) 0.0150(13) -0.0019(11) -0.0037(11) -0.0049(11) C33 0.0186(14) 0.0203(14) 0.0214(14) -0.0030(11) -0.0039(11) -0.0068(11) C34 0.0258(16) 0.0328(17) 0.0248(16) -0.0005(13) -0.0090(13) -0.0097(13) AC35 0.0224(16) 0.0383(18) 0.0259(16) -0.0088(14) 0.0004(13) -0.0133(14) C36 0.0260(15) 0.0191(14) 0.0190(14) 0.0018(11) -0.0104(12) -0.0041(12) C37 0.282(10) 0.021(2) 0.091(4) 0.015(2) -0.139(6) -0.022(4) C38 0.096(3) 0.0212(18) 0.044(2) -0.0015(16) -0.028(2) -0.012(2) C39 0.194(7) 0.019(2) 0.072(3) 0.015(2) -0.089(4) -0.017(3) O1 0.0188(10) 0.0163(9) 0.0128(9) -0.0011(7) -0.0029(7) -0.0023(8) O2 0.0244(10) 0.0178(10) 0.0123(9) -0.0019(7) -0.0031(8) -0.0047(8) O12 0.0171(10) 0.0217(10) 0.0174(10) -0.0003(8) -0.0037(8) -0.0044(8) O3 0.0171(10) 0.0138(9) 0.0208(10) -0.0030(8) -0.0025(8) -0.0012(8) O4 0.0199(10) 0.0199(10) 0.0157(9) -0.0064(8) -0.0037(8) -0.0032(8) O5 0.0224(10) 0.0174(10) 0.0096(9) -0.0010(7) -0.0016(7) -0.0008(8) O6 0.0278(11) 0.0151(10) 0.0142(9) -0.0008(7) -0.0062(8) -0.0047(8) O7 0.0240(10) 0.0145(9) 0.0152(9) -0.0028(7) -0.0003(8) -0.0058(8) O8 0.0183(10) 0.0209(10) 0.0115(9) -0.0037(7) -0.0024(7) -0.0050(8) O9 0.0161(9) 0.0167(9) 0.0164(10) -0.0026(8) -0.0042(8) -0.0004(8) O10 0.0206(10) 0.0161(10) 0.0158(9) -0.0020(8) -0.0063(8) -0.0025(8) O11 0.0178(10) 0.0221(10) 0.0177(10) -0.0010(8) -0.0035(8) -0.0027(8) Si1 0.0171(4) 0.0134(3) 0.0095(3) -0.0012(3) -0.0029(3) -0.0008(3) Si2 0.0168(4) 0.0133(3) 0.0095(3) -0.0024(3) -0.0016(3) -0.0020(3) Si3 0.0165(4) 0.0150(4) 0.0098(3) -0.0019(3) -0.0032(3) -0.0034(3) Si4 0.0148(4) 0.0139(3) 0.0150(4) -0.0034(3) -0.0026(3) -0.0016(3) Si5 0.0158(4) 0.0141(4) 0.0109(3) -0.0031(3) -0.0032(3) -0.0021(3) Si6 0.0151(4) 0.0143(4) 0.0114(3) -0.0018(3) -0.0026(3) -0.0035(3) Si7 0.0167(4) 0.0127(3) 0.0134(3) -0.0004(3) -0.0053(3) -0.0025(3) Ta1 0.01552(6) 0.01322(6) 0.01073(6) -0.00182(4) -0.00187(4) -0.00292(4) _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 Ta1 2.275(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.417(4) . ? C2 C6 1.417(4) . ? C2 C11 1.500(4) . ? C2 Ta1 2.453(3) . ? C3 C4 1.423(4) . ? C3 C7 1.501(4) . ? C3 Ta1 2.490(3) . ? C4 C5 1.413(4) . ? C4 C8 1.500(4) . ? C4 Ta1 2.455(3) . ? C5 C6 1.422(4) . ? C5 C9 1.505(4) . ? C5 Ta1 2.425(3) . ? C6 C10 1.502(4) . ? C6 Ta1 2.406(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.547(4) . ? C12 Si1 1.850(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.519(4) . ? C13 C15 1.523(4) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.540(4) . ? C16 Si2 1.843(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.516(6) . ? C17 C19 1.517(5) . ? C17 H17 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.543(4) . ? C20 Si3 1.848(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C23 1.521(4) . ? C21 C22 1.526(4) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.528(4) . ? C24 Si4 1.849(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C27 1.507(6) . ? C25 C26 1.526(5) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.535(4) . ? C28 Si5 1.849(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C31 1.523(4) . ? C29 C30 1.532(4) . ? C29 H29 1.0000 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.535(4) . ? C32 Si6 1.841(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.523(4) . ? C33 AC35 1.529(4) . ? C33 H33 1.0000 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? AC35 HC3A 0.9800 . ? AC35 HC3B 0.9800 . ? AC35 HC3C 0.9800 . ? C36 C37 1.442(5) . ? C36 Si7 1.843(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.385(6) . ? C37 C39 1.544(5) . ? C37 H37 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? O1 Si1 1.627(2) . ? O1 Ta1 1.9318(18) . ? O2 Si3 1.6075(19) . ? O2 Ta1 1.9694(18) . ? O12 Si6 1.616(2) . ? O12 Si7 1.621(2) . ? O3 Si4 1.628(2) . ? O3 Ta1 1.9433(18) . ? O4 Si2 1.620(2) . ? O4 Si3 1.629(2) . ? O5 Si1 1.6227(19) . ? O5 Si2 1.6238(19) . ? O6 Si7 1.615(2) . ? O6 Si3 1.6281(19) . ? O7 Si6 1.6179(19) . ? O7 Si2 1.6224(19) . ? O8 Si5 1.6225(19) . ? O8 Si6 1.6274(19) . ? O9 Si4 1.6244(19) . ? O9 Si7 1.6285(19) . ? O10 Si5 1.6207(19) . ? O10 Si1 1.628(2) . ? O11 Si5 1.614(2) . ? O11 Si4 1.626(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 Ta1 C1 H1A 109.5 . . ? Ta1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Ta1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C6 108.1(2) . . ? C3 C2 C11 126.8(3) . . ? C6 C2 C11 125.0(3) . . ? C3 C2 Ta1 74.76(16) . . ? C6 C2 Ta1 71.22(16) . . ? C11 C2 Ta1 121.37(19) . . ? C2 C3 C4 108.0(2) . . ? C2 C3 C7 125.5(3) . . ? C4 C3 C7 125.7(3) . . ? C2 C3 Ta1 71.93(15) . . ? C4 C3 Ta1 71.92(15) . . ? C7 C3 Ta1 129.7(2) . . ? C5 C4 C3 107.8(2) . . ? C5 C4 C8 124.7(3) . . ? C3 C4 C8 127.4(3) . . ? C5 C4 Ta1 72.03(16) . . ? C3 C4 Ta1 74.62(16) . . ? C8 C4 Ta1 120.4(2) . . ? C4 C5 C6 108.2(2) . . ? C4 C5 C9 124.6(3) . . ? C6 C5 C9 127.0(3) . . ? C4 C5 Ta1 74.31(16) . . ? C6 C5 Ta1 72.13(16) . . ? C9 C5 Ta1 122.42(19) . . ? C2 C6 C5 107.8(2) . . ? C2 C6 C10 125.2(3) . . ? C5 C6 C10 127.0(3) . . ? C2 C6 Ta1 74.88(16) . . ? C5 C6 Ta1 73.63(16) . . ? C10 C6 Ta1 118.96(19) . . ? C3 C7 H7A 109.5 . . ? C3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10A 109.5 . . ? C6 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C6 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C2 C11 H11A 109.5 . . ? C2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 Si1 116.91(19) . . ? C13 C12 H12A 108.1 . . ? Si1 C12 H12A 108.1 . . ? C13 C12 H12B 108.1 . . ? Si1 C12 H12B 108.1 . . ? H12A C12 H12B 107.3 . . ? C14 C13 C15 108.8(2) . . ? C14 C13 C12 113.3(2) . . ? C15 C13 C12 110.9(2) . . ? C14 C13 H13 107.9 . . ? C15 C13 H13 107.9 . . ? C12 C13 H13 107.9 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 Si2 116.1(2) . . ? C17 C16 H16A 108.3 . . ? Si2 C16 H16A 108.3 . . ? C17 C16 H16B 108.3 . . ? Si2 C16 H16B 108.3 . . ? H16A C16 H16B 107.4 . . ? C18 C17 C19 111.0(3) . . ? C18 C17 C16 111.8(3) . . ? C19 C17 C16 110.9(3) . . ? C18 C17 H17 107.7 . . ? C19 C17 H17 107.7 . . ? C16 C17 H17 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 Si3 116.83(19) . . ? C21 C20 H20A 108.1 . . ? Si3 C20 H20A 108.1 . . ? C21 C20 H20B 108.1 . . ? Si3 C20 H20B 108.1 . . ? H20A C20 H20B 107.3 . . ? C23 C21 C22 110.8(2) . . ? C23 C21 C20 112.0(2) . . ? C22 C21 C20 110.0(2) . . ? C23 C21 H21 108.0 . . ? C22 C21 H21 108.0 . . ? C20 C21 H21 108.0 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 Si4 119.5(2) . . ? C25 C24 H24A 107.4 . . ? Si4 C24 H24A 107.4 . . ? C25 C24 H24B 107.4 . . ? Si4 C24 H24B 107.4 . . ? H24A C24 H24B 107.0 . . ? C27 C25 C26 110.1(3) . . ? C27 C25 C24 112.5(3) . . ? C26 C25 C24 110.7(3) . . ? C27 C25 H25 107.8 . . ? C26 C25 H25 107.8 . . ? C24 C25 H25 107.8 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 Si5 116.73(19) . . ? C29 C28 H28A 108.1 . . ? Si5 C28 H28A 108.1 . . ? C29 C28 H28B 108.1 . . ? Si5 C28 H28B 108.1 . . ? H28A C28 H28B 107.3 . . ? C31 C29 C30 110.6(3) . . ? C31 C29 C28 112.9(2) . . ? C30 C29 C28 109.9(2) . . ? C31 C29 H29 107.8 . . ? C30 C29 H29 107.8 . . ? C28 C29 H29 107.8 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 Si6 116.71(19) . . ? C33 C32 H32A 108.1 . . ? Si6 C32 H32A 108.1 . . ? C33 C32 H32B 108.1 . . ? Si6 C32 H32B 108.1 . . ? H32A C32 H32B 107.3 . . ? C34 C33 AC35 109.9(2) . . ? C34 C33 C32 110.8(2) . . ? AC35 C33 C32 111.2(2) . . ? C34 C33 H33 108.3 . . ? AC35 C33 H33 108.3 . . ? C32 C33 H33 108.3 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 AC35 HC3A 109.5 . . ? C33 AC35 HC3B 109.5 . . ? HC3A AC35 HC3B 109.5 . . ? C33 AC35 HC3C 109.5 . . ? HC3A AC35 HC3C 109.5 . . ? HC3B AC35 HC3C 109.5 . . ? C37 C36 Si7 119.7(2) . . ? C37 C36 H36A 107.4 . . ? Si7 C36 H36A 107.4 . . ? C37 C36 H36B 107.4 . . ? Si7 C36 H36B 107.4 . . ? H36A C36 H36B 106.9 . . ? C38 C37 C36 126.4(5) . . ? C38 C37 C39 114.2(4) . . ? C36 C37 C39 111.9(4) . . ? C38 C37 H37 99.2 . . ? C36 C37 H37 99.2 . . ? C39 C37 H37 99.2 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si1 O1 Ta1 143.54(11) . . ? Si3 O2 Ta1 177.12(13) . . ? Si6 O12 Si7 151.77(14) . . ? Si4 O3 Ta1 129.66(11) . . ? Si2 O4 Si3 140.79(13) . . ? Si1 O5 Si2 150.44(13) . . ? Si7 O6 Si3 145.33(13) . . ? Si6 O7 Si2 152.85(13) . . ? Si5 O8 Si6 137.68(13) . . ? Si4 O9 Si7 140.21(12) . . ? Si5 O10 Si1 147.31(13) . . ? Si5 O11 Si4 174.89(14) . . ? O5 Si1 O1 109.64(10) . . ? O5 Si1 O10 108.02(10) . . ? O1 Si1 O10 110.78(10) . . ? O5 Si1 C12 108.84(11) . . ? O1 Si1 C12 110.86(11) . . ? O10 Si1 C12 108.63(12) . . ? O4 Si2 O7 107.97(10) . . ? O4 Si2 O5 110.26(10) . . ? O7 Si2 O5 109.90(10) . . ? O4 Si2 C16 110.92(12) . . ? O7 Si2 C16 109.40(12) . . ? O5 Si2 C16 108.39(11) . . ? O2 Si3 O6 109.76(10) . . ? O2 Si3 O4 108.24(10) . . ? O6 Si3 O4 109.13(11) . . ? O2 Si3 C20 114.41(12) . . ? O6 Si3 C20 105.30(12) . . ? O4 Si3 C20 109.90(12) . . ? O9 Si4 O11 106.39(10) . . ? O9 Si4 O3 110.96(10) . . ? O11 Si4 O3 109.01(10) . . ? O9 Si4 C24 111.61(12) . . ? O11 Si4 C24 108.12(12) . . ? O3 Si4 C24 110.59(12) . . ? O11 Si5 O10 107.69(11) . . ? O11 Si5 O8 110.02(10) . . ? O10 Si5 O8 108.89(10) . . ? O11 Si5 C28 111.65(12) . . ? O10 Si5 C28 110.10(11) . . ? O8 Si5 C28 108.46(12) . . ? O12 Si6 O7 111.42(11) . . ? O12 Si6 O8 107.66(10) . . ? O7 Si6 O8 107.99(10) . . ? O12 Si6 C32 108.49(11) . . ? O7 Si6 C32 108.33(11) . . ? O8 Si6 C32 113.00(12) . . ? O6 Si7 O12 108.45(11) . . ? O6 Si7 O9 109.44(10) . . ? O12 Si7 O9 109.93(10) . . ? O6 Si7 C36 109.90(12) . . ? O12 Si7 C36 109.41(12) . . ? O9 Si7 C36 109.70(12) . . ? O1 Ta1 O3 131.56(8) . . ? O1 Ta1 O2 85.50(8) . . ? O3 Ta1 O2 84.06(8) . . ? O1 Ta1 C1 81.44(8) . . ? O3 Ta1 C1 80.81(9) . . ? O2 Ta1 C1 145.08(8) . . ? O1 Ta1 C6 95.06(9) . . ? O3 Ta1 C6 131.02(9) . . ? O2 Ta1 C6 86.03(9) . . ? C1 Ta1 C6 127.18(9) . . ? O1 Ta1 C5 129.04(9) . . ? O3 Ta1 C5 97.12(9) . . ? O2 Ta1 C5 85.76(9) . . ? C1 Ta1 C5 127.17(9) . . ? C6 Ta1 C5 34.25(10) . . ? O1 Ta1 C2 84.58(9) . . ? O3 Ta1 C2 141.18(9) . . ? O2 Ta1 C2 117.18(9) . . ? C1 Ta1 C2 93.72(9) . . ? C6 Ta1 C2 33.90(9) . . ? C5 Ta1 C2 56.10(9) . . ? O1 Ta1 C4 139.93(9) . . ? O3 Ta1 C4 86.05(9) . . ? O2 Ta1 C4 116.13(9) . . ? C1 Ta1 C4 94.07(9) . . ? C6 Ta1 C4 56.41(10) . . ? C5 Ta1 C4 33.66(10) . . ? C2 Ta1 C4 55.84(9) . . ? O1 Ta1 C3 108.67(9) . . ? O3 Ta1 C3 109.70(9) . . ? O2 Ta1 C3 139.59(9) . . ? C1 Ta1 C3 75.32(9) . . ? C6 Ta1 C3 55.87(9) . . ? C5 Ta1 C3 55.59(9) . . ? C2 Ta1 C3 33.30(9) . . ? C4 Ta1 C3 33.45(9) . . ? 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 C6 C2 C3 C4 0.6(3) . . . . ? C11 C2 C3 C4 178.7(3) . . . . ? Ta1 C2 C3 C4 -63.3(2) . . . . ? C6 C2 C3 C7 -169.7(3) . . . . ? C11 C2 C3 C7 8.4(5) . . . . ? Ta1 C2 C3 C7 126.4(3) . . . . ? C6 C2 C3 Ta1 63.88(19) . . . . ? C11 C2 C3 Ta1 -118.0(3) . . . . ? C2 C3 C4 C5 -1.6(3) . . . . ? C7 C3 C4 C5 168.7(3) . . . . ? Ta1 C3 C4 C5 -64.87(19) . . . . ? C2 C3 C4 C8 -180.0(3) . . . . ? C7 C3 C4 C8 -9.7(5) . . . . ? Ta1 C3 C4 C8 116.7(3) . . . . ? C2 C3 C4 Ta1 63.3(2) . . . . ? C7 C3 C4 Ta1 -126.4(3) . . . . ? C3 C4 C5 C6 2.0(3) . . . . ? C8 C4 C5 C6 -179.6(3) . . . . ? Ta1 C4 C5 C6 -64.65(19) . . . . ? C3 C4 C5 C9 -174.5(3) . . . . ? C8 C4 C5 C9 3.9(5) . . . . ? Ta1 C4 C5 C9 118.9(3) . . . . ? C3 C4 C5 Ta1 66.6(2) . . . . ? C8 C4 C5 Ta1 -114.9(3) . . . . ? C3 C2 C6 C5 0.6(3) . . . . ? C11 C2 C6 C5 -177.5(3) . . . . ? Ta1 C2 C6 C5 66.84(19) . . . . ? C3 C2 C6 C10 178.7(3) . . . . ? C11 C2 C6 C10 0.6(5) . . . . ? Ta1 C2 C6 C10 -115.0(3) . . . . ? C3 C2 C6 Ta1 -66.2(2) . . . . ? C11 C2 C6 Ta1 115.7(3) . . . . ? C4 C5 C6 C2 -1.6(3) . . . . ? C9 C5 C6 C2 174.8(3) . . . . ? Ta1 C5 C6 C2 -67.7(2) . . . . ? C4 C5 C6 C10 -179.7(3) . . . . ? C9 C5 C6 C10 -3.3(5) . . . . ? Ta1 C5 C6 C10 114.2(3) . . . . ? C4 C5 C6 Ta1 66.1(2) . . . . ? C9 C5 C6 Ta1 -117.5(3) . . . . ? Si1 C12 C13 C14 62.7(3) . . . . ? Si1 C12 C13 C15 -174.5(2) . . . . ? Si2 C16 C17 C18 -63.8(4) . . . . ? Si2 C16 C17 C19 171.8(3) . . . . ? Si3 C20 C21 C23 -75.0(3) . . . . ? Si3 C20 C21 C22 161.3(2) . . . . ? Si4 C24 C25 C27 64.0(4) . . . . ? Si4 C24 C25 C26 -172.4(2) . . . . ? Si5 C28 C29 C31 55.3(3) . . . . ? Si5 C28 C29 C30 179.2(2) . . . . ? Si6 C32 C33 C34 78.2(3) . . . . ? Si6 C32 C33 AC35 -159.3(2) . . . . ? Si7 C36 C37 C38 33.6(10) . . . . ? Si7 C36 C37 C39 -178.9(5) . . . . ? Si2 O5 Si1 O1 -69.6(3) . . . . ? Si2 O5 Si1 O10 51.2(3) . . . . ? Si2 O5 Si1 C12 168.9(3) . . . . ? Ta1 O1 Si1 O5 85.5(2) . . . . ? Ta1 O1 Si1 O10 -33.6(2) . . . . ? Ta1 O1 Si1 C12 -154.27(18) . . . . ? Si5 O10 Si1 O5 -57.9(3) . . . . ? Si5 O10 Si1 O1 62.2(3) . . . . ? Si5 O10 Si1 C12 -175.8(2) . . . . ? C13 C12 Si1 O5 172.5(2) . . . . ? C13 C12 Si1 O1 51.8(2) . . . . ? C13 C12 Si1 O10 -70.1(2) . . . . ? Si3 O4 Si2 O7 57.6(2) . . . . ? Si3 O4 Si2 O5 -62.5(2) . . . . ? Si3 O4 Si2 C16 177.48(19) . . . . ? Si6 O7 Si2 O4 -65.6(3) . . . . ? Si6 O7 Si2 O5 54.7(3) . . . . ? Si6 O7 Si2 C16 173.6(3) . . . . ? Si1 O5 Si2 O4 65.2(3) . . . . ? Si1 O5 Si2 O7 -53.7(3) . . . . ? Si1 O5 Si2 C16 -173.2(3) . . . . ? C17 C16 Si2 O4 78.3(3) . . . . ? C17 C16 Si2 O7 -162.7(2) . . . . ? C17 C16 Si2 O5 -42.8(3) . . . . ? Ta1 O2 Si3 O6 55(3) . . . . ? Ta1 O2 Si3 O4 -64(3) . . . . ? Ta1 O2 Si3 C20 173(3) . . . . ? Si7 O6 Si3 O2 -34.7(3) . . . . ? Si7 O6 Si3 O4 83.7(2) . . . . ? Si7 O6 Si3 C20 -158.4(2) . . . . ? Si2 O4 Si3 O2 51.3(2) . . . . ? Si2 O4 Si3 O6 -68.2(2) . . . . ? Si2 O4 Si3 C20 176.85(19) . . . . ? C21 C20 Si3 O2 -171.97(19) . . . . ? C21 C20 Si3 O6 -51.4(2) . . . . ? C21 C20 Si3 O4 66.0(2) . . . . ? Si7 O9 Si4 O11 -31.0(2) . . . . ? Si7 O9 Si4 O3 87.5(2) . . . . ? Si7 O9 Si4 C24 -148.71(19) . . . . ? Si5 O11 Si4 O9 -26.7(17) . . . . ? Si5 O11 Si4 O3 -146.4(17) . . . . ? Si5 O11 Si4 C24 93.3(17) . . . . ? Ta1 O3 Si4 O9 -101.35(15) . . . . ? Ta1 O3 Si4 O11 15.50(18) . . . . ? Ta1 O3 Si4 C24 134.24(15) . . . . ? C25 C24 Si4 O9 -70.4(3) . . . . ? C25 C24 Si4 O11 173.0(2) . . . . ? C25 C24 Si4 O3 53.7(3) . . . . ? Si4 O11 Si5 O10 140.3(17) . . . . ? Si4 O11 Si5 O8 21.7(17) . . . . ? Si4 O11 Si5 C28 -98.7(17) . . . . ? Si1 O10 Si5 O11 -45.5(3) . . . . ? Si1 O10 Si5 O8 73.8(3) . . . . ? Si1 O10 Si5 C28 -167.4(2) . . . . ? Si6 O8 Si5 O11 38.9(2) . . . . ? Si6 O8 Si5 O10 -78.9(2) . . . . ? Si6 O8 Si5 C28 161.29(18) . . . . ? C29 C28 Si5 O11 40.7(2) . . . . ? C29 C28 Si5 O10 160.2(2) . . . . ? C29 C28 Si5 O8 -80.7(2) . . . . ? Si7 O12 Si6 O7 -31.2(3) . . . . ? Si7 O12 Si6 O8 87.1(3) . . . . ? Si7 O12 Si6 C32 -150.3(3) . . . . ? Si2 O7 Si6 O12 60.6(3) . . . . ? Si2 O7 Si6 O8 -57.4(3) . . . . ? Si2 O7 Si6 C32 179.9(3) . . . . ? Si5 O8 Si6 O12 -52.3(2) . . . . ? Si5 O8 Si6 O7 68.2(2) . . . . ? Si5 O8 Si6 C32 -172.04(17) . . . . ? C33 C32 Si6 O12 173.47(19) . . . . ? C33 C32 Si6 O7 52.4(2) . . . . ? C33 C32 Si6 O8 -67.2(2) . . . . ? Si3 O6 Si7 O12 -67.2(3) . . . . ? Si3 O6 Si7 O9 52.7(3) . . . . ? Si3 O6 Si7 C36 173.2(2) . . . . ? Si6 O12 Si7 O6 31.2(3) . . . . ? Si6 O12 Si7 O9 -88.4(3) . . . . ? Si6 O12 Si7 C36 151.1(3) . . . . ? Si4 O9 Si7 O6 -68.9(2) . . . . ? Si4 O9 Si7 O12 50.1(2) . . . . ? Si4 O9 Si7 C36 170.42(19) . . . . ? C37 C36 Si7 O6 167.6(5) . . . . ? C37 C36 Si7 O12 48.6(5) . . . . ? C37 C36 Si7 O9 -72.1(5) . . . . ? Si1 O1 Ta1 O3 11.3(2) . . . . ? Si1 O1 Ta1 O2 -66.67(19) . . . . ? Si1 O1 Ta1 C1 80.8(2) . . . . ? Si1 O1 Ta1 C6 -152.28(19) . . . . ? Si1 O1 Ta1 C5 -147.51(17) . . . . ? Si1 O1 Ta1 C2 175.4(2) . . . . ? Si1 O1 Ta1 C4 166.97(17) . . . . ? Si1 O1 Ta1 C3 152.10(18) . . . . ? Si4 O3 Ta1 O1 -6.9(2) . . . . ? Si4 O3 Ta1 O2 71.71(15) . . . . ? Si4 O3 Ta1 C1 -76.71(15) . . . . ? Si4 O3 Ta1 C6 151.18(13) . . . . ? Si4 O3 Ta1 C5 156.66(15) . . . . ? Si4 O3 Ta1 C2 -161.19(13) . . . . ? Si4 O3 Ta1 C4 -171.49(16) . . . . ? Si4 O3 Ta1 C3 -147.41(14) . . . . ? Si3 O2 Ta1 O1 64(3) . . . . ? Si3 O2 Ta1 O3 -69(3) . . . . ? Si3 O2 Ta1 C1 -4(3) . . . . ? Si3 O2 Ta1 C6 159(3) . . . . ? Si3 O2 Ta1 C5 -167(3) . . . . ? Si3 O2 Ta1 C2 145(3) . . . . ? Si3 O2 Ta1 C4 -152(3) . . . . ? Si3 O2 Ta1 C3 177(3) . . . . ? C2 C6 Ta1 O1 -72.44(17) . . . . ? C5 C6 Ta1 O1 173.41(16) . . . . ? C10 C6 Ta1 O1 49.8(2) . . . . ? C2 C6 Ta1 O3 123.86(17) . . . . ? C5 C6 Ta1 O3 9.7(2) . . . . ? C10 C6 Ta1 O3 -113.9(2) . . . . ? C2 C6 Ta1 O2 -157.55(17) . . . . ? C5 C6 Ta1 O2 88.29(16) . . . . ? C10 C6 Ta1 O2 -35.3(2) . . . . ? C2 C6 Ta1 C1 10.6(2) . . . . ? C5 C6 Ta1 C1 -103.51(17) . . . . ? C10 C6 Ta1 C1 132.9(2) . . . . ? C2 C6 Ta1 C5 114.2(2) . . . . ? C10 C6 Ta1 C5 -123.6(3) . . . . ? C5 C6 Ta1 C2 -114.2(2) . . . . ? C10 C6 Ta1 C2 122.2(3) . . . . ? C2 C6 Ta1 C4 77.27(18) . . . . ? C5 C6 Ta1 C4 -36.88(16) . . . . ? C10 C6 Ta1 C4 -160.5(3) . . . . ? C2 C6 Ta1 C3 36.72(16) . . . . ? C5 C6 Ta1 C3 -77.43(17) . . . . ? C10 C6 Ta1 C3 158.9(3) . . . . ? C4 C5 Ta1 O1 -124.06(16) . . . . ? C6 C5 Ta1 O1 -8.5(2) . . . . ? C9 C5 Ta1 O1 114.6(2) . . . . ? C4 C5 Ta1 O3 71.77(17) . . . . ? C6 C5 Ta1 O3 -172.64(16) . . . . ? C9 C5 Ta1 O3 -49.6(2) . . . . ? C4 C5 Ta1 O2 155.23(17) . . . . ? C6 C5 Ta1 O2 -89.17(16) . . . . ? C9 C5 Ta1 O2 33.9(2) . . . . ? C4 C5 Ta1 C1 -12.1(2) . . . . ? C6 C5 Ta1 C1 103.52(17) . . . . ? C9 C5 Ta1 C1 -133.5(2) . . . . ? C4 C5 Ta1 C6 -115.6(2) . . . . ? C9 C5 Ta1 C6 123.0(3) . . . . ? C4 C5 Ta1 C2 -77.78(17) . . . . ? C6 C5 Ta1 C2 37.81(16) . . . . ? C9 C5 Ta1 C2 160.8(3) . . . . ? C6 C5 Ta1 C4 115.6(2) . . . . ? C9 C5 Ta1 C4 -121.4(3) . . . . ? C4 C5 Ta1 C3 -37.26(16) . . . . ? C6 C5 Ta1 C3 78.33(17) . . . . ? C9 C5 Ta1 C3 -158.6(3) . . . . ? C3 C2 Ta1 O1 -136.88(17) . . . . ? C6 C2 Ta1 O1 107.46(17) . . . . ? C11 C2 Ta1 O1 -12.7(2) . . . . ? C3 C2 Ta1 O3 24.1(2) . . . . ? C6 C2 Ta1 O3 -91.6(2) . . . . ? C11 C2 Ta1 O3 148.3(2) . . . . ? C3 C2 Ta1 O2 141.01(16) . . . . ? C6 C2 Ta1 O2 25.35(19) . . . . ? C11 C2 Ta1 O2 -94.8(2) . . . . ? C3 C2 Ta1 C1 -55.85(17) . . . . ? C6 C2 Ta1 C1 -171.52(17) . . . . ? C11 C2 Ta1 C1 68.3(2) . . . . ? C3 C2 Ta1 C6 115.7(2) . . . . ? C11 C2 Ta1 C6 -120.2(3) . . . . ? C3 C2 Ta1 C5 77.45(18) . . . . ? C6 C2 Ta1 C5 -38.22(17) . . . . ? C11 C2 Ta1 C5 -158.4(3) . . . . ? C3 C2 Ta1 C4 36.54(16) . . . . ? C6 C2 Ta1 C4 -79.12(18) . . . . ? C11 C2 Ta1 C4 160.7(3) . . . . ? C6 C2 Ta1 C3 -115.7(2) . . . . ? C11 C2 Ta1 C3 124.2(3) . . . . ? C5 C4 Ta1 O1 88.8(2) . . . . ? C3 C4 Ta1 O1 -26.2(2) . . . . ? C8 C4 Ta1 O1 -150.9(2) . . . . ? C5 C4 Ta1 O3 -109.14(17) . . . . ? C3 C4 Ta1 O3 135.84(17) . . . . ? C8 C4 Ta1 O3 11.1(2) . . . . ? C5 C4 Ta1 O2 -27.73(19) . . . . ? C3 C4 Ta1 O2 -142.75(16) . . . . ? C8 C4 Ta1 O2 92.6(2) . . . . ? C5 C4 Ta1 C1 170.38(16) . . . . ? C3 C4 Ta1 C1 55.36(17) . . . . ? C8 C4 Ta1 C1 -69.3(2) . . . . ? C5 C4 Ta1 C6 37.54(16) . . . . ? C3 C4 Ta1 C6 -77.49(18) . . . . ? C8 C4 Ta1 C6 157.8(3) . . . . ? C3 C4 Ta1 C5 -115.0(2) . . . . ? C8 C4 Ta1 C5 120.3(3) . . . . ? C5 C4 Ta1 C2 78.64(18) . . . . ? C3 C4 Ta1 C2 -36.38(16) . . . . ? C8 C4 Ta1 C2 -161.1(3) . . . . ? C5 C4 Ta1 C3 115.0(2) . . . . ? C8 C4 Ta1 C3 -124.7(3) . . . . ? C2 C3 Ta1 O1 45.91(18) . . . . ? C4 C3 Ta1 O1 162.56(16) . . . . ? C7 C3 Ta1 O1 -75.6(3) . . . . ? C2 C3 Ta1 O3 -164.23(16) . . . . ? C4 C3 Ta1 O3 -47.58(18) . . . . ? C7 C3 Ta1 O3 74.2(3) . . . . ? C2 C3 Ta1 O2 -59.7(2) . . . . ? C4 C3 Ta1 O2 56.9(2) . . . . ? C7 C3 Ta1 O2 178.8(2) . . . . ? C2 C3 Ta1 C1 121.38(18) . . . . ? C4 C3 Ta1 C1 -121.97(18) . . . . ? C7 C3 Ta1 C1 -0.2(3) . . . . ? C2 C3 Ta1 C6 -37.40(16) . . . . ? C4 C3 Ta1 C6 79.25(18) . . . . ? C7 C3 Ta1 C6 -158.9(3) . . . . ? C2 C3 Ta1 C5 -79.14(18) . . . . ? C4 C3 Ta1 C5 37.51(16) . . . . ? C7 C3 Ta1 C5 159.3(3) . . . . ? C4 C3 Ta1 C2 116.6(2) . . . . ? C7 C3 Ta1 C2 -121.6(3) . . . . ? C2 C3 Ta1 C4 -116.6(2) . . . . ? C7 C3 Ta1 C4 121.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.41 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.608 _refine_diff_density_min -1.660 _refine_diff_density_rms 0.082 data_4 _database_code_depnum_ccdc_archive 'CCDC 897184' #TrackingRef '15930_web_deposit_cif_file_2_PascalGuillo_1354754392.CCDC 897184.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H84 F3 O15 S Si7 Ta' _chemical_formula_weight 1331.78 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.252(5) _cell_length_b 10.146(5) _cell_length_c 44.599(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 93.033(5) _cell_angle_gamma 90.000(5) _cell_volume 5988(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9881 _cell_measurement_theta_min 2.423 _cell_measurement_theta_max 25.468 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.477 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2752 _exptl_absorpt_coefficient_mu 2.078 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8167 _exptl_absorpt_correction_T_max 0.9394 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'microfocus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'APEX-II CCD' _diffrn_measurement_method '/w and /f scans' _diffrn_detector_area_resol_mean 8.129 _diffrn_reflns_number 40832 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.0885 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -53 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.71 _reflns_number_total 11160 _reflns_number_gt 8717 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II v.2011.4.1' _computing_cell_refinement 'APEX II v.2011.4.1' _computing_data_reduction 'APEX II v.2011.4.1' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEP-32 _computing_publication_material CIFTAB _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. Two atoms in close proximity to the Ta center were restrained with ISOR to account for an incomplete absorption correction causing those atoms to refine as non-positive definite. ; _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^+138.4326P] 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 11160 _refine_ls_number_parameters 668 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1167 _refine_ls_R_factor_gt 0.0905 _refine_ls_wR_factor_ref 0.1898 _refine_ls_wR_factor_gt 0.1828 _refine_ls_goodness_of_fit_ref 1.330 _refine_ls_restrained_S_all 1.330 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.1248(9) 0.5064(11) 0.1922(3) 0.020(3) Uani 1 1 d . . . C2 C -0.0414(9) 0.5382(12) 0.2124(3) 0.019(3) Uani 1 1 d . . . C3 C 0.0079(9) 0.6485(12) 0.2009(3) 0.020(3) Uani 1 1 d . . . C4 C -0.0466(9) 0.6893(11) 0.1743(3) 0.013(2) Uani 1 1 d U . . C5 C -0.1274(10) 0.6005(11) 0.1690(3) 0.021(3) Uani 1 1 d . . . C6 C -0.2003(10) 0.3987(12) 0.1960(3) 0.025(3) Uani 1 1 d . . . H6A H -0.2640 0.4365 0.2007 0.037 Uiso 1 1 calc R . . H6B H -0.1769 0.3416 0.2121 0.037 Uiso 1 1 calc R . . H6C H -0.2084 0.3489 0.1778 0.037 Uiso 1 1 calc R . . C7 C -0.0184(11) 0.4772(14) 0.2423(3) 0.031(3) Uani 1 1 d . . . H7A H 0.0535 0.4695 0.2458 0.047 Uiso 1 1 calc R . . H7B H -0.0486 0.3912 0.2428 0.047 Uiso 1 1 calc R . . H7C H -0.0453 0.5313 0.2576 0.047 Uiso 1 1 calc R . . C8 C 0.0992(9) 0.7145(13) 0.2151(3) 0.025(3) Uani 1 1 d U . . H8A H 0.0824 0.7541 0.2337 0.038 Uiso 1 1 calc R . . H8B H 0.1222 0.7814 0.2018 0.038 Uiso 1 1 calc R . . H8C H 0.1518 0.6506 0.2188 0.038 Uiso 1 1 calc R . . C9 C -0.0245(11) 0.8111(11) 0.1574(3) 0.027(3) Uani 1 1 d . . . H9A H 0.0433 0.8073 0.1508 0.041 Uiso 1 1 calc R . . H9B H -0.0314 0.8863 0.1702 0.041 Uiso 1 1 calc R . . H9C H -0.0711 0.8185 0.1403 0.041 Uiso 1 1 calc R . . C10 C -0.2054(9) 0.6119(13) 0.1436(3) 0.023(3) Uani 1 1 d . . . H10A H -0.2368 0.5277 0.1400 0.035 Uiso 1 1 calc R . . H10B H -0.1736 0.6400 0.1258 0.035 Uiso 1 1 calc R . . H10C H -0.2556 0.6751 0.1486 0.035 Uiso 1 1 calc R . . C11 C 0.1484(11) 0.1503(13) 0.2308(3) 0.029(3) Uani 1 1 d . . . C12 C -0.1434(9) 0.0992(11) 0.1182(3) 0.019(3) Uani 1 1 d . . . H12A H -0.1176 0.0147 0.1119 0.022 Uiso 1 1 calc R . . H12B H -0.1602 0.0907 0.1390 0.022 Uiso 1 1 calc R . . C13 C -0.2412(10) 0.1281(12) 0.0993(3) 0.025(3) Uani 1 1 d . . . H13 H -0.2232 0.1494 0.0788 0.030 Uiso 1 1 calc R . . C14 C -0.3099(11) 0.0057(14) 0.0979(3) 0.038(4) Uani 1 1 d . . . H14A H -0.3267 -0.0184 0.1178 0.056 Uiso 1 1 calc R . . H14B H -0.2751 -0.0661 0.0889 0.056 Uiso 1 1 calc R . . H14C H -0.3706 0.0251 0.0860 0.056 Uiso 1 1 calc R . . C15 C -0.2990(11) 0.2448(15) 0.1115(4) 0.046(4) Uani 1 1 d . . . H15A H -0.3633 0.2526 0.1006 0.070 Uiso 1 1 calc R . . H15B H -0.2609 0.3242 0.1090 0.070 Uiso 1 1 calc R . . H15C H -0.3093 0.2312 0.1324 0.070 Uiso 1 1 calc R . . C16 C 0.3573(10) 0.4008(14) 0.1859(3) 0.025(3) Uani 1 1 d . . . H16A H 0.3646 0.4841 0.1965 0.030 Uiso 1 1 calc R . . H16B H 0.3347 0.3362 0.2001 0.030 Uiso 1 1 calc R . . C17 C 0.4615(10) 0.3588(13) 0.1762(3) 0.027(3) Uani 1 1 d . . . H17 H 0.4519 0.3054 0.1580 0.032 Uiso 1 1 calc R . . C18 C 0.5200(10) 0.2780(15) 0.1994(4) 0.039(4) Uani 1 1 d . . . H18A H 0.5297 0.3281 0.2176 0.059 Uiso 1 1 calc R . . H18B H 0.5846 0.2553 0.1920 0.059 Uiso 1 1 calc R . . H18C H 0.4832 0.1990 0.2033 0.059 Uiso 1 1 calc R . . C19 C 0.5223(12) 0.4811(18) 0.1685(4) 0.055(5) Uani 1 1 d . . . H19A H 0.5435 0.5265 0.1866 0.083 Uiso 1 1 calc R . . H19B H 0.4810 0.5386 0.1559 0.083 Uiso 1 1 calc R . . H19C H 0.5807 0.4550 0.1581 0.083 Uiso 1 1 calc R . . C20 C -0.0043(9) 0.7780(12) 0.0823(3) 0.017(3) Uani 1 1 d . . . H20A H -0.0761 0.7689 0.0850 0.020 Uiso 1 1 calc R . . H20B H 0.0213 0.8447 0.0963 0.020 Uiso 1 1 calc R . . C21 C 0.0100(10) 0.8282(12) 0.0500(3) 0.021(3) Uani 1 1 d . . . H21 H 0.0048 0.7522 0.0365 0.025 Uiso 1 1 calc R . . C22 C -0.0715(12) 0.9240(15) 0.0404(3) 0.041(4) Uani 1 1 d . . . H22A H -0.0683 0.9992 0.0534 0.062 Uiso 1 1 calc R . . H22B H -0.1363 0.8823 0.0414 0.062 Uiso 1 1 calc R . . H22C H -0.0622 0.9517 0.0201 0.062 Uiso 1 1 calc R . . C23 C 0.1141(11) 0.8893(14) 0.0474(3) 0.032(3) Uani 1 1 d . . . H23A H 0.1222 0.9160 0.0270 0.048 Uiso 1 1 calc R . . H23B H 0.1651 0.8257 0.0532 0.048 Uiso 1 1 calc R . . H23C H 0.1207 0.9648 0.0604 0.048 Uiso 1 1 calc R . . C24 C 0.2363(9) -0.0014(11) 0.1388(3) 0.022(3) Uani 1 1 d . . . H24A H 0.1880 -0.0340 0.1526 0.027 Uiso 1 1 calc R . . H24B H 0.2391 -0.0650 0.1227 0.027 Uiso 1 1 calc R . . C25 C 0.3403(10) 0.0036(12) 0.1554(3) 0.026(3) Uani 1 1 d . . . H25 H 0.3401 0.0777 0.1695 0.031 Uiso 1 1 calc R . . C26 C 0.3582(12) -0.1205(17) 0.1735(4) 0.048(5) Uani 1 1 d . . . H26A H 0.3486 -0.1959 0.1607 0.072 Uiso 1 1 calc R . . H26B H 0.3115 -0.1241 0.1892 0.072 Uiso 1 1 calc R . . H26C H 0.4261 -0.1205 0.1822 0.072 Uiso 1 1 calc R . . C27 C 0.4243(10) 0.0280(15) 0.1340(3) 0.034(3) Uani 1 1 d . . . H27A H 0.4874 0.0387 0.1454 0.051 Uiso 1 1 calc R . . H27B H 0.4097 0.1064 0.1226 0.051 Uiso 1 1 calc R . . H27C H 0.4289 -0.0457 0.1207 0.051 Uiso 1 1 calc R . . C28 C -0.0853(10) 0.3554(12) 0.0236(3) 0.020(3) Uani 1 1 d . . . H28A H -0.0559 0.4058 0.0077 0.024 Uiso 1 1 calc R . . H28B H -0.0873 0.2641 0.0172 0.024 Uiso 1 1 calc R . . C29 C -0.1959(10) 0.4031(13) 0.0262(3) 0.023(3) Uani 1 1 d . . . H29 H -0.2236 0.3568 0.0432 0.028 Uiso 1 1 calc R . . C30 C -0.1980(10) 0.5509(13) 0.0331(3) 0.033(4) Uani 1 1 d . . . H30A H -0.1696 0.5987 0.0171 0.049 Uiso 1 1 calc R . . H30B H -0.1592 0.5679 0.0515 0.049 Uiso 1 1 calc R . . H30C H -0.2666 0.5786 0.0352 0.049 Uiso 1 1 calc R . . C31 C -0.2607(10) 0.3695(15) -0.0013(3) 0.033(3) Uani 1 1 d . . . H31A H -0.3275 0.4040 0.0007 0.050 Uiso 1 1 calc R . . H31B H -0.2641 0.2755 -0.0035 0.050 Uiso 1 1 calc R . . H31C H -0.2320 0.4075 -0.0186 0.050 Uiso 1 1 calc R . . C32 C 0.2979(10) 0.2187(12) 0.0308(3) 0.022(3) Uani 1 1 d . . . H32A H 0.2574 0.1545 0.0194 0.027 Uiso 1 1 calc R . . H32B H 0.3107 0.2916 0.0174 0.027 Uiso 1 1 calc R . . C33 C 0.4011(10) 0.1537(13) 0.0407(3) 0.028(3) Uani 1 1 d . . . H33 H 0.4292 0.1989 0.0587 0.033 Uiso 1 1 calc R . . C34 C 0.3871(10) 0.0109(13) 0.0479(3) 0.033(3) Uani 1 1 d . . . H34A H 0.3637 -0.0354 0.0301 0.049 Uiso 1 1 calc R . . H34B H 0.3383 0.0024 0.0630 0.049 Uiso 1 1 calc R . . H34C H 0.4504 -0.0258 0.0553 0.049 Uiso 1 1 calc R . . C35 C 0.4742(12) 0.1707(14) 0.0154(4) 0.042(4) Uani 1 1 d . . . H35A H 0.5377 0.1299 0.0211 0.063 Uiso 1 1 calc R . . H35B H 0.4846 0.2629 0.0118 0.063 Uiso 1 1 calc R . . H35C H 0.4460 0.1299 -0.0026 0.063 Uiso 1 1 calc R . . C36 C 0.3879(9) 0.6529(11) 0.0837(3) 0.020(3) Uani 1 1 d . . . H36A H 0.3711 0.6900 0.0641 0.024 Uiso 1 1 calc R . . H36B H 0.3945 0.7256 0.0978 0.024 Uiso 1 1 calc R . . C37 C 0.4908(10) 0.5843(13) 0.0828(3) 0.025(3) Uani 1 1 d . . . H37 H 0.4965 0.5208 0.0993 0.030 Uiso 1 1 calc R . . C38 C 0.5760(11) 0.6835(16) 0.0872(4) 0.043(4) Uani 1 1 d . . . H38A H 0.6397 0.6390 0.0864 0.065 Uiso 1 1 calc R . . H38B H 0.5718 0.7257 0.1063 0.065 Uiso 1 1 calc R . . H38C H 0.5704 0.7486 0.0716 0.065 Uiso 1 1 calc R . . C39 C 0.5035(12) 0.5109(16) 0.0540(4) 0.048(4) Uani 1 1 d . . . H39A H 0.4999 0.5718 0.0375 0.072 Uiso 1 1 calc R . . H39B H 0.4508 0.4465 0.0512 0.072 Uiso 1 1 calc R . . H39C H 0.5680 0.4676 0.0548 0.072 Uiso 1 1 calc R . . C40 C -0.2317(11) 0.9693(17) 0.2036(3) 0.038(4) Uani 1 1 d . . . H40 H -0.2086 1.0522 0.1983 0.045 Uiso 1 1 calc R . . C41 C -0.3190(12) 0.9219(16) 0.1904(3) 0.041(4) Uani 1 1 d . . . H41 H -0.3542 0.9717 0.1758 0.049 Uiso 1 1 calc R . . C42 C -0.3556(12) 0.8013(17) 0.1984(4) 0.043(4) Uani 1 1 d . . . H42 H -0.4154 0.7690 0.1894 0.052 Uiso 1 1 calc R . . C43 C -0.3027(11) 0.7285(15) 0.2200(3) 0.035(4) Uani 1 1 d . . . H43 H -0.3273 0.6468 0.2256 0.042 Uiso 1 1 calc R . . C44 C -0.2145(10) 0.7746(14) 0.2333(3) 0.028(3) Uani 1 1 d . . . H44 H -0.1797 0.7247 0.2479 0.034 Uiso 1 1 calc R . . C45 C -0.1767(12) 0.8959(14) 0.2249(3) 0.036(4) Uani 1 1 d . . . H45 H -0.1157 0.9271 0.2333 0.043 Uiso 1 1 calc R . . O1 O 0.0667(6) 0.3187(8) 0.19528(17) 0.0140(17) Uani 1 1 d . . . O2 O -0.0425(7) 0.1724(9) 0.2215(2) 0.032(2) Uani 1 1 d . . . O3 O 0.0548(8) 0.0899(8) 0.1807(2) 0.031(2) Uani 1 1 d . . . O4 O 0.1624(6) 0.5004(7) 0.16776(17) 0.0185(19) Uani 1 1 d . . . O5 O 0.0244(6) 0.5596(7) 0.12421(17) 0.0128(17) Uani 1 1 d . . . O6 O -0.0430(6) 0.3282(8) 0.14339(17) 0.0151(18) Uani 1 1 d . . . O7 O -0.0550(6) 0.2991(8) 0.08487(17) 0.0154(18) Uani 1 1 d . . . O8 O 0.0262(6) 0.5165(8) 0.06588(16) 0.0171(18) Uani 1 1 d . . . O9 O 0.1051(6) 0.2919(8) 0.05104(17) 0.0180(19) Uani 1 1 d . . . O10 O 0.1790(6) 0.6363(7) 0.09359(17) 0.0142(17) Uani 1 1 d . . . O11 O 0.0657(6) 0.1485(8) 0.11718(17) 0.0149(18) Uani 1 1 d . . . O12 O 0.2657(6) 0.4252(7) 0.07172(18) 0.0150(18) Uani 1 1 d . . . O13 O 0.2352(6) 0.1839(8) 0.09045(17) 0.0150(18) Uani 1 1 d . . . O14 O 0.3050(6) 0.4950(7) 0.12811(17) 0.0169(18) Uani 1 1 d . . . O15 O 0.2158(7) 0.2780(8) 0.14464(18) 0.022(2) Uani 1 1 d . . . F1 F 0.1551(8) 0.2345(9) 0.25248(19) 0.054(3) Uani 1 1 d . . . F2 F 0.1357(7) 0.0311(9) 0.24265(18) 0.051(2) Uani 1 1 d . . . F3 F 0.2353(7) 0.1477(9) 0.2173(2) 0.049(2) Uani 1 1 d . . . Si1 Si -0.0417(2) 0.2210(3) 0.11627(7) 0.0118(7) Uani 1 1 d . . . Si2 Si 0.0575(2) 0.6204(3) 0.09238(7) 0.0123(7) Uani 1 1 d . . . Si3 Si 0.2590(2) 0.4195(3) 0.15629(7) 0.0142(7) Uani 1 1 d . . . Si4 Si 0.1880(2) 0.1559(3) 0.12279(7) 0.0150(7) Uani 1 1 d . . . Si5 Si -0.0001(2) 0.3668(3) 0.05706(7) 0.0137(7) Uani 1 1 d . . . Si6 Si 0.2232(2) 0.2807(3) 0.06171(7) 0.0147(7) Uani 1 1 d . . . Si7 Si 0.2820(3) 0.5494(3) 0.09430(7) 0.0151(7) Uani 1 1 d . . . S2 S 0.0435(2) 0.1833(3) 0.20396(7) 0.0191(7) Uani 1 1 d . . . Ta1 Ta 0.02090(4) 0.47535(5) 0.162485(11) 0.01318(14) 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 0.022(6) 0.015(7) 0.023(7) -0.001(5) 0.007(5) 0.005(5) C2 0.027(7) 0.012(6) 0.018(6) -0.003(5) 0.006(5) 0.007(5) C3 0.016(6) 0.019(6) 0.026(7) -0.009(6) 0.006(6) -0.004(5) C4 0.014(4) 0.010(4) 0.016(4) -0.003(4) 0.004(4) 0.005(3) C5 0.035(8) 0.012(6) 0.017(7) -0.001(5) 0.004(6) 0.002(5) C6 0.022(7) 0.026(7) 0.026(8) 0.001(6) 0.003(6) 0.004(6) C7 0.059(9) 0.022(6) 0.012(6) -0.010(6) 0.005(6) 0.008(7) C8 0.014(6) 0.030(6) 0.031(6) -0.010(5) -0.012(5) 0.000(5) C9 0.053(9) 0.012(6) 0.017(7) -0.002(5) 0.009(7) 0.002(6) C10 0.019(7) 0.028(7) 0.023(7) 0.003(6) 0.002(6) 0.004(6) C11 0.034(8) 0.019(7) 0.033(8) 0.007(6) -0.002(7) 0.006(6) C12 0.020(7) 0.014(6) 0.023(7) 0.000(5) 0.009(6) 0.001(5) C13 0.023(7) 0.024(7) 0.027(8) -0.005(6) 0.001(6) -0.006(6) C14 0.041(9) 0.031(9) 0.041(9) -0.005(7) 0.000(7) -0.011(7) C15 0.023(8) 0.033(9) 0.081(13) -0.012(9) -0.013(8) 0.012(7) C16 0.028(8) 0.035(8) 0.012(7) -0.002(6) -0.005(6) 0.005(6) C17 0.024(7) 0.026(7) 0.028(8) -0.007(6) -0.014(6) -0.001(6) C18 0.013(7) 0.049(10) 0.054(11) 0.019(8) -0.014(7) 0.002(7) C19 0.042(9) 0.062(11) 0.061(12) 0.019(10) -0.015(9) -0.028(9) C20 0.013(6) 0.022(7) 0.017(7) 0.004(5) 0.008(5) 0.003(5) C21 0.037(8) 0.013(6) 0.013(6) 0.006(5) 0.003(6) 0.002(6) C22 0.061(11) 0.038(9) 0.025(8) 0.018(7) 0.006(8) 0.007(8) C23 0.042(9) 0.028(8) 0.026(8) 0.011(6) 0.003(7) -0.012(7) C24 0.026(7) 0.010(7) 0.031(7) -0.002(5) 0.005(6) 0.001(5) C25 0.030(7) 0.018(7) 0.028(7) 0.004(6) -0.001(6) 0.009(5) C26 0.037(9) 0.060(11) 0.047(10) 0.028(9) -0.004(8) 0.018(8) C27 0.030(8) 0.033(7) 0.039(8) 0.005(7) 0.000(6) 0.003(7) C28 0.032(8) 0.017(6) 0.012(6) 0.002(5) 0.006(6) 0.000(5) C29 0.030(8) 0.026(7) 0.013(7) 0.006(5) -0.007(6) -0.007(6) C30 0.022(7) 0.032(9) 0.044(9) -0.003(7) -0.001(7) 0.011(6) C31 0.025(8) 0.041(9) 0.032(8) 0.001(7) -0.017(7) -0.001(7) C32 0.035(8) 0.015(6) 0.017(7) 0.001(5) 0.011(6) 0.003(6) C33 0.035(8) 0.026(7) 0.024(8) -0.004(6) 0.011(6) 0.001(6) C34 0.028(7) 0.025(8) 0.046(9) -0.004(7) 0.011(7) 0.005(6) C35 0.044(10) 0.029(8) 0.056(11) 0.010(8) 0.035(9) 0.001(7) C36 0.027(7) 0.013(6) 0.021(7) -0.001(5) 0.000(6) -0.005(5) C37 0.023(7) 0.026(7) 0.027(8) 0.008(6) -0.001(6) -0.009(6) C38 0.024(8) 0.053(10) 0.053(11) -0.014(8) 0.006(8) -0.015(7) C39 0.038(9) 0.043(10) 0.065(11) -0.026(9) 0.014(8) 0.006(8) C40 0.040(9) 0.044(9) 0.030(8) 0.004(8) 0.004(7) 0.010(8) C41 0.045(10) 0.046(10) 0.031(9) 0.007(7) -0.007(8) 0.007(8) C42 0.033(9) 0.054(11) 0.044(10) -0.021(8) 0.003(8) -0.003(8) C43 0.030(8) 0.031(8) 0.043(9) -0.013(7) 0.007(7) 0.012(7) C44 0.031(8) 0.032(8) 0.021(7) -0.008(6) -0.001(6) 0.007(6) C45 0.047(10) 0.040(9) 0.020(8) -0.005(7) 0.000(7) 0.001(7) O1 0.008(4) 0.018(4) 0.015(4) 0.003(3) -0.006(3) 0.001(3) O2 0.021(5) 0.032(5) 0.043(6) 0.014(5) 0.009(5) 0.001(4) O3 0.050(6) 0.017(5) 0.025(5) -0.002(4) -0.002(5) -0.003(4) O4 0.024(4) 0.017(5) 0.015(4) -0.003(3) 0.003(3) -0.002(3) O5 0.011(4) 0.010(4) 0.018(4) 0.002(3) 0.004(3) -0.004(3) O6 0.015(4) 0.019(4) 0.012(4) 0.001(3) 0.001(3) -0.001(3) O7 0.018(4) 0.018(4) 0.010(4) 0.000(3) 0.000(4) -0.007(3) O8 0.031(5) 0.008(4) 0.013(4) 0.007(3) 0.001(4) 0.007(4) O9 0.027(5) 0.014(4) 0.012(4) 0.001(3) -0.002(4) 0.001(4) O10 0.010(4) 0.014(4) 0.018(4) 0.001(3) 0.000(3) -0.002(3) O11 0.010(4) 0.021(4) 0.013(4) 0.003(3) 0.000(3) -0.002(3) O12 0.007(4) 0.014(4) 0.024(5) -0.001(4) 0.003(4) 0.006(3) O13 0.014(4) 0.017(4) 0.014(4) 0.001(3) 0.007(4) 0.003(3) O14 0.018(4) 0.016(5) 0.016(4) 0.002(3) 0.000(3) 0.000(3) O15 0.028(5) 0.019(4) 0.017(5) -0.002(4) 0.002(4) 0.001(4) F1 0.084(8) 0.040(5) 0.035(5) -0.011(4) -0.033(5) 0.018(5) F2 0.085(7) 0.033(5) 0.034(5) 0.017(4) -0.009(5) 0.012(5) F3 0.033(5) 0.054(6) 0.060(6) 0.009(5) 0.002(5) 0.009(4) Si1 0.0074(15) 0.0141(16) 0.0140(17) 0.0014(13) 0.0012(13) 0.0007(13) Si2 0.0150(17) 0.0100(15) 0.0119(16) 0.0002(13) 0.0023(14) -0.0014(13) Si3 0.0118(16) 0.0171(16) 0.0137(17) 0.0011(14) -0.0011(14) -0.0008(13) Si4 0.0152(17) 0.0144(16) 0.0154(17) 0.0009(14) 0.0007(14) 0.0002(13) Si5 0.0161(17) 0.0131(16) 0.0118(17) -0.0004(13) 0.0001(14) -0.0016(13) Si6 0.0156(17) 0.0134(16) 0.0152(18) 0.0002(14) 0.0022(14) 0.0008(13) Si7 0.0230(18) 0.0061(16) 0.0165(17) 0.0007(13) 0.0024(14) -0.0034(13) S2 0.0228(17) 0.0179(15) 0.0167(16) 0.0032(13) 0.0002(14) -0.0012(13) Ta1 0.0170(2) 0.0112(2) 0.0114(2) 0.0000(2) 0.00144(17) -0.0006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.408(16) . ? C1 C2 1.425(17) . ? C1 C6 1.497(17) . ? C1 Ta1 2.421(11) . ? C2 C3 1.405(17) . ? C2 C7 1.485(17) . ? C2 Ta1 2.499(11) . ? C3 C4 1.420(17) . ? C3 C8 1.493(16) . ? C3 Ta1 2.468(12) . ? C4 C5 1.410(17) . ? C4 C9 1.484(16) . ? C4 Ta1 2.416(11) . ? C5 C10 1.498(18) . ? C5 Ta1 2.370(13) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 F1 1.291(16) . ? C11 F3 1.327(16) . ? C11 F2 1.335(15) . ? C11 S2 1.817(14) . ? C12 C13 1.536(18) . ? C12 Si1 1.833(12) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C15 1.526(18) . ? C13 C14 1.539(17) . ? C13 H13 0.9800 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.530(18) . ? C16 Si3 1.816(13) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.502(18) . ? C17 C19 1.529(19) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.550(16) . ? C20 Si2 1.841(12) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.499(18) . ? C21 C23 1.523(18) . ? C21 H21 0.9800 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 C25 1.529(17) . ? C24 Si4 1.850(12) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.509(18) . ? C25 C27 1.524(17) . ? C25 H25 0.9800 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C29 1.555(18) . ? C28 Si5 1.827(13) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C31 1.499(18) . ? C29 C30 1.531(17) . ? C29 H29 0.9800 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 C33 1.562(18) . ? C32 Si6 1.851(12) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.498(18) . ? C33 C35 1.535(17) . ? C33 H33 0.9800 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C37 1.533(17) . ? C36 Si7 1.834(12) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C39 1.502(19) . ? C37 C38 1.519(18) . ? C37 H37 0.9800 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 C41 1.36(2) . ? C40 C45 1.38(2) . ? C40 H40 0.9300 . ? C41 C42 1.37(2) . ? C41 H41 0.9300 . ? C42 C43 1.38(2) . ? C42 H42 0.9300 . ? C43 C44 1.364(19) . ? C43 H43 0.9300 . ? C44 C45 1.39(2) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? O1 S2 1.465(8) . ? O1 Ta1 2.223(8) . ? O2 S2 1.421(9) . ? O3 S2 1.419(9) . ? O4 Si3 1.626(8) . ? O4 Ta1 1.894(8) . ? O5 Si2 1.630(8) . ? O5 Ta1 1.912(7) . ? O6 Si1 1.628(8) . ? O6 Ta1 1.895(8) . ? O7 Si1 1.611(8) . ? O7 Si5 1.623(8) . ? O8 Si5 1.602(9) . ? O8 Si2 1.621(8) . ? O9 Si6 1.616(9) . ? O9 Si5 1.623(9) . ? O10 Si2 1.615(8) . ? O10 Si7 1.625(8) . ? O11 Si1 1.600(8) . ? O11 Si4 1.629(8) . ? O12 Si7 1.620(8) . ? O12 Si6 1.624(8) . ? O13 Si6 1.616(8) . ? O13 Si4 1.627(8) . ? O14 Si3 1.618(8) . ? O14 Si7 1.619(8) . ? O15 Si4 1.606(9) . ? O15 Si3 1.621(9) . ? 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 C5 C1 C2 107.4(11) . . ? C5 C1 C6 126.0(12) . . ? C2 C1 C6 126.5(11) . . ? C5 C1 Ta1 71.0(7) . . ? C2 C1 Ta1 76.2(7) . . ? C6 C1 Ta1 121.6(8) . . ? C3 C2 C1 108.1(11) . . ? C3 C2 C7 125.5(12) . . ? C1 C2 C7 125.9(11) . . ? C3 C2 Ta1 72.3(7) . . ? C1 C2 Ta1 70.2(6) . . ? C7 C2 Ta1 129.1(8) . . ? C2 C3 C4 108.2(11) . . ? C2 C3 C8 125.8(12) . . ? C4 C3 C8 126.0(11) . . ? C2 C3 Ta1 74.8(7) . . ? C4 C3 Ta1 71.1(6) . . ? C8 C3 Ta1 121.9(8) . . ? C5 C4 C3 107.5(10) . . ? C5 C4 C9 128.0(11) . . ? C3 C4 C9 124.3(11) . . ? C5 C4 Ta1 71.1(7) . . ? C3 C4 Ta1 75.1(6) . . ? C9 C4 Ta1 123.6(8) . . ? C1 C5 C4 108.8(11) . . ? C1 C5 C10 126.8(12) . . ? C4 C5 C10 124.4(11) . . ? C1 C5 Ta1 74.9(7) . . ? C4 C5 Ta1 74.7(7) . . ? C10 C5 Ta1 119.4(8) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? F1 C11 F3 109.0(12) . . ? F1 C11 F2 107.9(12) . . ? F3 C11 F2 107.0(11) . . ? F1 C11 S2 113.1(9) . . ? F3 C11 S2 111.1(10) . . ? F2 C11 S2 108.6(10) . . ? C13 C12 Si1 116.6(8) . . ? C13 C12 H12A 108.2 . . ? Si1 C12 H12A 108.2 . . ? C13 C12 H12B 108.2 . . ? Si1 C12 H12B 108.2 . . ? H12A C12 H12B 107.3 . . ? C15 C13 C12 112.2(11) . . ? C15 C13 C14 109.5(11) . . ? C12 C13 C14 110.4(11) . . ? C15 C13 H13 108.2 . . ? C12 C13 H13 108.2 . . ? C14 C13 H13 108.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 Si3 116.5(9) . . ? C17 C16 H16A 108.2 . . ? Si3 C16 H16A 108.2 . . ? C17 C16 H16B 108.2 . . ? Si3 C16 H16B 108.2 . . ? H16A C16 H16B 107.3 . . ? C18 C17 C19 109.8(12) . . ? C18 C17 C16 113.5(12) . . ? C19 C17 C16 109.4(12) . . ? C18 C17 H17 108.0 . . ? C19 C17 H17 108.0 . . ? C16 C17 H17 108.0 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 Si2 115.9(8) . . ? C21 C20 H20A 108.3 . . ? Si2 C20 H20A 108.3 . . ? C21 C20 H20B 108.3 . . ? Si2 C20 H20B 108.3 . . ? H20A C20 H20B 107.4 . . ? C22 C21 C23 110.9(11) . . ? C22 C21 C20 111.0(10) . . ? C23 C21 C20 111.1(11) . . ? C22 C21 H21 107.9 . . ? C23 C21 H21 107.9 . . ? C20 C21 H21 107.9 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 Si4 116.3(8) . . ? C25 C24 H24A 108.2 . . ? Si4 C24 H24A 108.2 . . ? C25 C24 H24B 108.2 . . ? Si4 C24 H24B 108.2 . . ? H24A C24 H24B 107.4 . . ? C26 C25 C27 111.8(11) . . ? C26 C25 C24 110.1(11) . . ? C27 C25 C24 111.9(11) . . ? C26 C25 H25 107.6 . . ? C27 C25 H25 107.6 . . ? C24 C25 H25 107.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 Si5 117.5(8) . . ? C29 C28 H28A 107.9 . . ? Si5 C28 H28A 107.9 . . ? C29 C28 H28B 107.9 . . ? Si5 C28 H28B 107.9 . . ? H28A C28 H28B 107.2 . . ? C31 C29 C30 111.8(12) . . ? C31 C29 C28 111.6(11) . . ? C30 C29 C28 110.3(11) . . ? C31 C29 H29 107.6 . . ? C30 C29 H29 107.6 . . ? C28 C29 H29 107.6 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 Si6 115.3(9) . . ? C33 C32 H32A 108.5 . . ? Si6 C32 H32A 108.5 . . ? C33 C32 H32B 108.5 . . ? Si6 C32 H32B 108.5 . . ? H32A C32 H32B 107.5 . . ? C34 C33 C35 111.0(11) . . ? C34 C33 C32 110.7(11) . . ? C35 C33 C32 108.7(11) . . ? C34 C33 H33 108.8 . . ? C35 C33 H33 108.8 . . ? C32 C33 H33 108.8 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 Si7 116.1(8) . . ? C37 C36 H36A 108.3 . . ? Si7 C36 H36A 108.3 . . ? C37 C36 H36B 108.3 . . ? Si7 C36 H36B 108.3 . . ? H36A C36 H36B 107.4 . . ? C39 C37 C38 108.8(12) . . ? C39 C37 C36 112.9(11) . . ? C38 C37 C36 110.6(11) . . ? C39 C37 H37 108.1 . . ? C38 C37 H37 108.1 . . ? C36 C37 H37 108.1 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C45 120.7(16) . . ? C41 C40 H40 119.6 . . ? C45 C40 H40 119.6 . . ? C40 C41 C42 120.6(15) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C41 C42 C43 119.1(15) . . ? C41 C42 H42 120.4 . . ? C43 C42 H42 120.4 . . ? C44 C43 C42 120.9(15) . . ? C44 C43 H43 119.6 . . ? C42 C43 H43 119.6 . . ? C43 C44 C45 120.0(14) . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C40 C45 C44 118.6(15) . . ? C40 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? S2 O1 Ta1 142.2(5) . . ? Si3 O4 Ta1 133.1(5) . . ? Si2 O5 Ta1 165.4(5) . . ? Si1 O6 Ta1 147.0(5) . . ? Si1 O7 Si5 147.1(6) . . ? Si5 O8 Si2 147.1(5) . . ? Si6 O9 Si5 144.2(6) . . ? Si2 O10 Si7 141.4(5) . . ? Si1 O11 Si4 149.2(6) . . ? Si7 O12 Si6 154.9(6) . . ? Si6 O13 Si4 141.5(5) . . ? Si3 O14 Si7 145.5(5) . . ? Si4 O15 Si3 160.6(6) . . ? O11 Si1 O7 107.7(4) . . ? O11 Si1 O6 109.4(4) . . ? O7 Si1 O6 108.2(4) . . ? O11 Si1 C12 110.1(5) . . ? O7 Si1 C12 109.0(5) . . ? O6 Si1 C12 112.3(5) . . ? O10 Si2 O8 107.8(4) . . ? O10 Si2 O5 108.8(4) . . ? O8 Si2 O5 108.6(4) . . ? O10 Si2 C20 110.5(5) . . ? O8 Si2 C20 107.1(5) . . ? O5 Si2 C20 113.8(5) . . ? O14 Si3 O15 108.1(4) . . ? O14 Si3 O4 109.9(4) . . ? O15 Si3 O4 106.1(4) . . ? O14 Si3 C16 109.2(5) . . ? O15 Si3 C16 111.6(6) . . ? O4 Si3 C16 111.7(5) . . ? O15 Si4 O13 108.5(4) . . ? O15 Si4 O11 108.9(5) . . ? O13 Si4 O11 107.3(4) . . ? O15 Si4 C24 111.5(5) . . ? O13 Si4 C24 110.6(5) . . ? O11 Si4 C24 109.9(5) . . ? O8 Si5 O7 108.3(4) . . ? O8 Si5 O9 107.9(4) . . ? O7 Si5 O9 110.6(4) . . ? O8 Si5 C28 112.2(5) . . ? O7 Si5 C28 108.4(5) . . ? O9 Si5 C28 109.5(5) . . ? O9 Si6 O13 109.2(4) . . ? O9 Si6 O12 109.5(4) . . ? O13 Si6 O12 108.2(4) . . ? O9 Si6 C32 110.6(5) . . ? O13 Si6 C32 110.5(5) . . ? O12 Si6 C32 108.7(5) . . ? O14 Si7 O12 109.0(4) . . ? O14 Si7 O10 108.7(4) . . ? O12 Si7 O10 109.0(4) . . ? O14 Si7 C36 109.0(5) . . ? O12 Si7 C36 111.4(5) . . ? O10 Si7 C36 109.7(5) . . ? O3 S2 O2 118.1(6) . . ? O3 S2 O1 113.7(5) . . ? O2 S2 O1 113.9(5) . . ? O3 S2 C11 104.6(6) . . ? O2 S2 C11 103.3(6) . . ? O1 S2 C11 100.5(5) . . ? O4 Ta1 O6 125.2(3) . . ? O4 Ta1 O5 88.9(3) . . ? O6 Ta1 O5 89.0(3) . . ? O4 Ta1 O1 77.3(3) . . ? O6 Ta1 O1 80.4(3) . . ? O5 Ta1 O1 152.7(3) . . ? O4 Ta1 C5 137.3(4) . . ? O6 Ta1 C5 97.1(4) . . ? O5 Ta1 C5 85.9(4) . . ? O1 Ta1 C5 120.1(4) . . ? O4 Ta1 C4 103.1(4) . . ? O6 Ta1 C4 130.1(4) . . ? O5 Ta1 C4 79.6(3) . . ? O1 Ta1 C4 126.2(3) . . ? C5 Ta1 C4 34.3(4) . . ? O4 Ta1 C1 136.7(4) . . ? O6 Ta1 C1 89.9(4) . . ? O5 Ta1 C1 119.3(4) . . ? O1 Ta1 C1 86.0(3) . . ? C5 Ta1 C1 34.2(4) . . ? C4 Ta1 C1 56.6(4) . . ? O4 Ta1 C3 85.6(4) . . ? O6 Ta1 C3 145.8(4) . . ? O5 Ta1 C3 108.0(4) . . ? O1 Ta1 C3 94.5(4) . . ? C5 Ta1 C3 56.3(4) . . ? C4 Ta1 C3 33.8(4) . . ? C1 Ta1 C3 55.9(4) . . ? O4 Ta1 C2 103.1(4) . . ? O6 Ta1 C2 116.2(4) . . ? O5 Ta1 C2 134.9(3) . . ? O1 Ta1 C2 71.8(3) . . ? C5 Ta1 C2 55.9(4) . . ? C4 Ta1 C2 55.5(4) . . ? C1 Ta1 C2 33.6(4) . . ? C3 Ta1 C2 32.9(4) . . ? 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 C5 C1 C2 C3 -1.8(13) . . . . ? C6 C1 C2 C3 -177.8(11) . . . . ? Ta1 C1 C2 C3 62.8(8) . . . . ? C5 C1 C2 C7 170.9(11) . . . . ? C6 C1 C2 C7 -5.2(19) . . . . ? Ta1 C1 C2 C7 -124.5(11) . . . . ? C5 C1 C2 Ta1 -64.6(8) . . . . ? C6 C1 C2 Ta1 119.3(12) . . . . ? C1 C2 C3 C4 2.3(13) . . . . ? C7 C2 C3 C4 -170.4(11) . . . . ? Ta1 C2 C3 C4 63.8(8) . . . . ? C1 C2 C3 C8 180.0(11) . . . . ? C7 C2 C3 C8 7.3(19) . . . . ? Ta1 C2 C3 C8 -118.6(12) . . . . ? C1 C2 C3 Ta1 -61.4(8) . . . . ? C7 C2 C3 Ta1 125.9(12) . . . . ? C2 C3 C4 C5 -2.0(13) . . . . ? C8 C3 C4 C5 -179.6(11) . . . . ? Ta1 C3 C4 C5 64.2(8) . . . . ? C2 C3 C4 C9 173.1(11) . . . . ? C8 C3 C4 C9 -4.5(19) . . . . ? Ta1 C3 C4 C9 -120.7(11) . . . . ? C2 C3 C4 Ta1 -66.2(8) . . . . ? C8 C3 C4 Ta1 116.2(12) . . . . ? C2 C1 C5 C4 0.5(13) . . . . ? C6 C1 C5 C4 176.6(11) . . . . ? Ta1 C1 C5 C4 -67.6(8) . . . . ? C2 C1 C5 C10 -176.2(11) . . . . ? C6 C1 C5 C10 0(2) . . . . ? Ta1 C1 C5 C10 115.7(12) . . . . ? C2 C1 C5 Ta1 68.1(8) . . . . ? C6 C1 C5 Ta1 -115.8(12) . . . . ? C3 C4 C5 C1 0.9(13) . . . . ? C9 C4 C5 C1 -174.0(11) . . . . ? Ta1 C4 C5 C1 67.7(8) . . . . ? C3 C4 C5 C10 177.7(11) . . . . ? C9 C4 C5 C10 2.8(19) . . . . ? Ta1 C4 C5 C10 -115.5(12) . . . . ? C3 C4 C5 Ta1 -66.8(8) . . . . ? C9 C4 C5 Ta1 118.3(12) . . . . ? Si1 C12 C13 C15 -69.4(13) . . . . ? Si1 C12 C13 C14 168.1(9) . . . . ? Si3 C16 C17 C18 -149.1(10) . . . . ? Si3 C16 C17 C19 87.9(13) . . . . ? Si2 C20 C21 C22 158.4(10) . . . . ? Si2 C20 C21 C23 -77.7(12) . . . . ? Si4 C24 C25 C26 166.0(10) . . . . ? Si4 C24 C25 C27 -69.0(13) . . . . ? Si5 C28 C29 C31 -171.4(9) . . . . ? Si5 C28 C29 C30 63.6(13) . . . . ? Si6 C32 C33 C34 85.9(12) . . . . ? Si6 C32 C33 C35 -152.0(10) . . . . ? Si7 C36 C37 C39 82.2(13) . . . . ? Si7 C36 C37 C38 -155.7(10) . . . . ? C45 C40 C41 C42 1(2) . . . . ? C40 C41 C42 C43 0(2) . . . . ? C41 C42 C43 C44 0(2) . . . . ? C42 C43 C44 C45 -1(2) . . . . ? C41 C40 C45 C44 -2(2) . . . . ? C43 C44 C45 C40 2(2) . . . . ? Si4 O11 Si1 O7 79.6(11) . . . . ? Si4 O11 Si1 O6 -37.8(12) . . . . ? Si4 O11 Si1 C12 -161.7(10) . . . . ? Si5 O7 Si1 O11 -23.1(11) . . . . ? Si5 O7 Si1 O6 95.0(10) . . . . ? Si5 O7 Si1 C12 -142.6(10) . . . . ? Ta1 O6 Si1 O11 53.8(10) . . . . ? Ta1 O6 Si1 O7 -63.3(10) . . . . ? Ta1 O6 Si1 C12 176.4(9) . . . . ? C13 C12 Si1 O11 -143.0(9) . . . . ? C13 C12 Si1 O7 -25.1(10) . . . . ? C13 C12 Si1 O6 94.8(10) . . . . ? Si7 O10 Si2 O8 -48.4(9) . . . . ? Si7 O10 Si2 O5 69.2(9) . . . . ? Si7 O10 Si2 C20 -165.1(8) . . . . ? Si5 O8 Si2 O10 95.6(10) . . . . ? Si5 O8 Si2 O5 -22.2(11) . . . . ? Si5 O8 Si2 C20 -145.5(10) . . . . ? Ta1 O5 Si2 O10 -19(2) . . . . ? Ta1 O5 Si2 O8 98.3(19) . . . . ? Ta1 O5 Si2 C20 -142.5(18) . . . . ? C21 C20 Si2 O10 67.3(10) . . . . ? C21 C20 Si2 O8 -49.9(10) . . . . ? C21 C20 Si2 O5 -169.9(8) . . . . ? Si7 O14 Si3 O15 56.2(10) . . . . ? Si7 O14 Si3 O4 -59.2(10) . . . . ? Si7 O14 Si3 C16 177.9(9) . . . . ? Si4 O15 Si3 O14 2(2) . . . . ? Si4 O15 Si3 O4 119.8(18) . . . . ? Si4 O15 Si3 C16 -118.3(18) . . . . ? Ta1 O4 Si3 O14 102.2(6) . . . . ? Ta1 O4 Si3 O15 -14.5(8) . . . . ? Ta1 O4 Si3 C16 -136.3(7) . . . . ? C17 C16 Si3 O14 -42.9(11) . . . . ? C17 C16 Si3 O15 76.6(11) . . . . ? C17 C16 Si3 O4 -164.8(9) . . . . ? Si3 O15 Si4 O13 5(2) . . . . ? Si3 O15 Si4 O11 -111.7(18) . . . . ? Si3 O15 Si4 C24 126.8(18) . . . . ? Si6 O13 Si4 O15 -67.6(10) . . . . ? Si6 O13 Si4 O11 49.9(10) . . . . ? Si6 O13 Si4 C24 169.8(8) . . . . ? Si1 O11 Si4 O15 24.3(12) . . . . ? Si1 O11 Si4 O13 -92.9(11) . . . . ? Si1 O11 Si4 C24 146.8(10) . . . . ? C25 C24 Si4 O15 -38.5(11) . . . . ? C25 C24 Si4 O13 82.3(10) . . . . ? C25 C24 Si4 O11 -159.3(9) . . . . ? Si2 O8 Si5 O7 32.1(11) . . . . ? Si2 O8 Si5 O9 -87.7(10) . . . . ? Si2 O8 Si5 C28 151.7(10) . . . . ? Si1 O7 Si5 O8 -87.4(10) . . . . ? Si1 O7 Si5 O9 30.6(11) . . . . ? Si1 O7 Si5 C28 150.6(10) . . . . ? Si6 O9 Si5 O8 36.0(10) . . . . ? Si6 O9 Si5 O7 -82.2(10) . . . . ? Si6 O9 Si5 C28 158.4(9) . . . . ? C29 C28 Si5 O8 -69.0(10) . . . . ? C29 C28 Si5 O7 50.5(10) . . . . ? C29 C28 Si5 O9 171.3(8) . . . . ? Si5 O9 Si6 O13 83.3(10) . . . . ? Si5 O9 Si6 O12 -35.0(10) . . . . ? Si5 O9 Si6 C32 -154.8(9) . . . . ? Si4 O13 Si6 O9 -47.6(10) . . . . ? Si4 O13 Si6 O12 71.6(9) . . . . ? Si4 O13 Si6 C32 -169.5(9) . . . . ? Si7 O12 Si6 O9 78.8(13) . . . . ? Si7 O12 Si6 O13 -40.2(14) . . . . ? Si7 O12 Si6 C32 -160.3(12) . . . . ? C33 C32 Si6 O9 -157.7(9) . . . . ? C33 C32 Si6 O13 -36.6(11) . . . . ? C33 C32 Si6 O12 82.0(10) . . . . ? Si3 O14 Si7 O12 -68.3(10) . . . . ? Si3 O14 Si7 O10 50.3(10) . . . . ? Si3 O14 Si7 C36 169.9(9) . . . . ? Si6 O12 Si7 O14 41.2(14) . . . . ? Si6 O12 Si7 O10 -77.3(13) . . . . ? Si6 O12 Si7 C36 161.5(12) . . . . ? Si2 O10 Si7 O14 -78.8(9) . . . . ? Si2 O10 Si7 O12 39.9(10) . . . . ? Si2 O10 Si7 C36 162.1(8) . . . . ? C37 C36 Si7 O14 62.2(10) . . . . ? C37 C36 Si7 O12 -58.2(11) . . . . ? C37 C36 Si7 O10 -178.9(9) . . . . ? Ta1 O1 S2 O3 59.4(9) . . . . ? Ta1 O1 S2 O2 -79.7(9) . . . . ? Ta1 O1 S2 C11 170.5(8) . . . . ? F1 C11 S2 O3 174.4(10) . . . . ? F3 C11 S2 O3 51.5(11) . . . . ? F2 C11 S2 O3 -65.9(10) . . . . ? F1 C11 S2 O2 -61.4(11) . . . . ? F3 C11 S2 O2 175.7(9) . . . . ? F2 C11 S2 O2 58.3(11) . . . . ? F1 C11 S2 O1 56.4(11) . . . . ? F3 C11 S2 O1 -66.5(10) . . . . ? F2 C11 S2 O1 176.1(9) . . . . ? Si3 O4 Ta1 O6 5.7(8) . . . . ? Si3 O4 Ta1 O5 -82.2(6) . . . . ? Si3 O4 Ta1 O1 74.0(6) . . . . ? Si3 O4 Ta1 C5 -165.1(6) . . . . ? Si3 O4 Ta1 C4 -161.3(6) . . . . ? Si3 O4 Ta1 C1 144.0(6) . . . . ? Si3 O4 Ta1 C3 169.7(7) . . . . ? Si3 O4 Ta1 C2 141.6(6) . . . . ? Si1 O6 Ta1 O4 -38.1(11) . . . . ? Si1 O6 Ta1 O5 49.9(9) . . . . ? Si1 O6 Ta1 O1 -104.9(9) . . . . ? Si1 O6 Ta1 C5 135.6(9) . . . . ? Si1 O6 Ta1 C4 125.3(9) . . . . ? Si1 O6 Ta1 C1 169.1(9) . . . . ? Si1 O6 Ta1 C3 171.3(8) . . . . ? Si1 O6 Ta1 C2 -169.0(8) . . . . ? Si2 O5 Ta1 O4 21.9(19) . . . . ? Si2 O5 Ta1 O6 -103.4(19) . . . . ? Si2 O5 Ta1 O1 -37(2) . . . . ? Si2 O5 Ta1 C5 159.4(19) . . . . ? Si2 O5 Ta1 C4 125.5(19) . . . . ? Si2 O5 Ta1 C1 167.3(18) . . . . ? Si2 O5 Ta1 C3 106.9(19) . . . . ? Si2 O5 Ta1 C2 129.4(18) . . . . ? S2 O1 Ta1 O4 -144.7(8) . . . . ? S2 O1 Ta1 O6 -15.1(8) . . . . ? S2 O1 Ta1 O5 -83.4(10) . . . . ? S2 O1 Ta1 C5 77.6(9) . . . . ? S2 O1 Ta1 C4 118.1(8) . . . . ? S2 O1 Ta1 C1 75.5(8) . . . . ? S2 O1 Ta1 C3 130.8(8) . . . . ? S2 O1 Ta1 C2 106.7(8) . . . . ? C1 C5 Ta1 O4 -108.3(8) . . . . ? C4 C5 Ta1 O4 6.5(10) . . . . ? C10 C5 Ta1 O4 127.7(9) . . . . ? C1 C5 Ta1 O6 79.3(7) . . . . ? C4 C5 Ta1 O6 -165.9(7) . . . . ? C10 C5 Ta1 O6 -44.7(10) . . . . ? C1 C5 Ta1 O5 167.8(7) . . . . ? C4 C5 Ta1 O5 -77.4(7) . . . . ? C10 C5 Ta1 O5 43.7(9) . . . . ? C1 C5 Ta1 O1 -3.6(8) . . . . ? C4 C5 Ta1 O1 111.2(7) . . . . ? C10 C5 Ta1 O1 -127.7(9) . . . . ? C1 C5 Ta1 C4 -114.8(10) . . . . ? C10 C5 Ta1 C4 121.2(12) . . . . ? C4 C5 Ta1 C1 114.8(10) . . . . ? C10 C5 Ta1 C1 -124.0(13) . . . . ? C1 C5 Ta1 C3 -77.5(8) . . . . ? C4 C5 Ta1 C3 37.3(7) . . . . ? C10 C5 Ta1 C3 158.5(11) . . . . ? C1 C5 Ta1 C2 -37.6(7) . . . . ? C4 C5 Ta1 C2 77.2(7) . . . . ? C10 C5 Ta1 C2 -161.6(11) . . . . ? C5 C4 Ta1 O4 -175.5(7) . . . . ? C3 C4 Ta1 O4 -60.6(7) . . . . ? C9 C4 Ta1 O4 60.9(11) . . . . ? C5 C4 Ta1 O6 18.4(9) . . . . ? C3 C4 Ta1 O6 133.3(7) . . . . ? C9 C4 Ta1 O6 -105.2(10) . . . . ? C5 C4 Ta1 O5 98.2(7) . . . . ? C3 C4 Ta1 O5 -147.0(7) . . . . ? C9 C4 Ta1 O5 -25.5(10) . . . . ? C5 C4 Ta1 O1 -91.7(7) . . . . ? C3 C4 Ta1 O1 23.2(8) . . . . ? C9 C4 Ta1 O1 144.7(9) . . . . ? C3 C4 Ta1 C5 114.9(10) . . . . ? C9 C4 Ta1 C5 -123.6(14) . . . . ? C5 C4 Ta1 C1 -37.7(7) . . . . ? C3 C4 Ta1 C1 77.2(7) . . . . ? C9 C4 Ta1 C1 -161.3(12) . . . . ? C5 C4 Ta1 C3 -114.9(10) . . . . ? C9 C4 Ta1 C3 121.5(13) . . . . ? C5 C4 Ta1 C2 -78.5(7) . . . . ? C3 C4 Ta1 C2 36.4(7) . . . . ? C9 C4 Ta1 C2 157.9(12) . . . . ? C5 C1 Ta1 O4 110.1(8) . . . . ? C2 C1 Ta1 O4 -4.1(9) . . . . ? C6 C1 Ta1 O4 -128.7(9) . . . . ? C5 C1 Ta1 O6 -102.8(7) . . . . ? C2 C1 Ta1 O6 142.9(7) . . . . ? C6 C1 Ta1 O6 18.3(10) . . . . ? C5 C1 Ta1 O5 -14.0(8) . . . . ? C2 C1 Ta1 O5 -128.3(7) . . . . ? C6 C1 Ta1 O5 107.1(10) . . . . ? C5 C1 Ta1 O1 176.8(7) . . . . ? C2 C1 Ta1 O1 62.6(7) . . . . ? C6 C1 Ta1 O1 -62.0(10) . . . . ? C2 C1 Ta1 C5 -114.2(10) . . . . ? C6 C1 Ta1 C5 121.2(13) . . . . ? C5 C1 Ta1 C4 37.8(7) . . . . ? C2 C1 Ta1 C4 -76.5(7) . . . . ? C6 C1 Ta1 C4 158.9(12) . . . . ? C5 C1 Ta1 C3 78.7(8) . . . . ? C2 C1 Ta1 C3 -35.6(7) . . . . ? C6 C1 Ta1 C3 -160.2(12) . . . . ? C5 C1 Ta1 C2 114.2(10) . . . . ? C6 C1 Ta1 C2 -124.6(13) . . . . ? C2 C3 Ta1 O4 -122.5(7) . . . . ? C4 C3 Ta1 O4 121.7(7) . . . . ? C8 C3 Ta1 O4 0.5(10) . . . . ? C2 C3 Ta1 O6 33.8(11) . . . . ? C4 C3 Ta1 O6 -82.0(9) . . . . ? C8 C3 Ta1 O6 156.8(9) . . . . ? C2 C3 Ta1 O5 150.1(7) . . . . ? C4 C3 Ta1 O5 34.3(7) . . . . ? C8 C3 Ta1 O5 -86.9(11) . . . . ? C2 C3 Ta1 O1 -45.7(7) . . . . ? C4 C3 Ta1 O1 -161.4(6) . . . . ? C8 C3 Ta1 O1 77.3(10) . . . . ? C2 C3 Ta1 C5 77.9(8) . . . . ? C4 C3 Ta1 C5 -37.9(7) . . . . ? C8 C3 Ta1 C5 -159.1(12) . . . . ? C2 C3 Ta1 C4 115.8(10) . . . . ? C8 C3 Ta1 C4 -121.2(13) . . . . ? C2 C3 Ta1 C1 36.4(7) . . . . ? C4 C3 Ta1 C1 -79.4(7) . . . . ? C8 C3 Ta1 C1 159.4(12) . . . . ? C4 C3 Ta1 C2 -115.8(10) . . . . ? C8 C3 Ta1 C2 123.0(14) . . . . ? C3 C2 Ta1 O4 59.7(8) . . . . ? C1 C2 Ta1 O4 177.1(6) . . . . ? C7 C2 Ta1 O4 -62.2(12) . . . . ? C3 C2 Ta1 O6 -159.6(7) . . . . ? C1 C2 Ta1 O6 -42.2(8) . . . . ? C7 C2 Ta1 O6 78.5(12) . . . . ? C3 C2 Ta1 O5 -42.1(9) . . . . ? C1 C2 Ta1 O5 75.3(8) . . . . ? C7 C2 Ta1 O5 -163.9(10) . . . . ? C3 C2 Ta1 O1 131.4(8) . . . . ? C1 C2 Ta1 O1 -111.2(7) . . . . ? C7 C2 Ta1 O1 9.5(11) . . . . ? C3 C2 Ta1 C5 -79.2(8) . . . . ? C1 C2 Ta1 C5 38.2(7) . . . . ? C7 C2 Ta1 C5 158.9(13) . . . . ? C3 C2 Ta1 C4 -37.4(7) . . . . ? C1 C2 Ta1 C4 80.0(7) . . . . ? C7 C2 Ta1 C4 -159.3(13) . . . . ? C3 C2 Ta1 C1 -117.5(10) . . . . ? C7 C2 Ta1 C1 120.7(14) . . . . ? C1 C2 Ta1 C3 117.5(10) . . . . ? C7 C2 Ta1 C3 -121.8(15) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.71 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 2.594 _refine_diff_density_min -6.870 _refine_diff_density_rms 0.211 data_5 _database_code_depnum_ccdc_archive 'CCDC 897185' #TrackingRef '15931_web_deposit_cif_file_3_PascalGuillo_1354754392.CCDC 897185.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common pg282 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H78 B F20 O12 Si7 Ta' _chemical_formula_weight 1782.12 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 13.3982(17) _cell_length_b 29.185(4) _cell_length_c 40.772(5) _cell_angle_alpha 97.778(7) _cell_angle_beta 90.888(8) _cell_angle_gamma 92.306(8) _cell_volume 15780(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9838 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 30.12 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7204 _exptl_absorpt_coefficient_mu 1.600 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8070 _exptl_absorpt_correction_T_max 0.9687 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'microfocus sealed tube' _diffrn_radiation_monochromator 'QUAZAR multilayer mirrors' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 307718 _diffrn_reflns_av_R_equivalents 0.0702 _diffrn_reflns_av_sigmaI/netI 0.1003 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 31.75 _reflns_number_total 84272 _reflns_number_gt 53575 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SIR-92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _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. One atom in close proximity to the Ta center was restrained with ISOR to account for an incomplete absorption correction causing those atoms to refine as non-positive definite. ; _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^)+(0.0722P)^2^+52.3956P] 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 84272 _refine_ls_number_parameters 3785 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1111 _refine_ls_R_factor_gt 0.0693 _refine_ls_wR_factor_ref 0.1800 _refine_ls_wR_factor_gt 0.1650 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4054(4) 1.0165(2) 0.18332(14) 0.0207(13) Uani 1 1 d . . . C2 C 0.3531(4) 1.0551(2) 0.19514(15) 0.0231(13) Uani 1 1 d . . . C3 C 0.3854(5) 1.0894(2) 0.21918(16) 0.0271(14) Uani 1 1 d . . . C4 C 0.4800(5) 1.0871(2) 0.23367(16) 0.0271(14) Uani 1 1 d . . . C5 C 0.5377(5) 1.0511(2) 0.22187(15) 0.0265(14) Uani 1 1 d . . . C6 C 0.5015(5) 1.0174(2) 0.19717(15) 0.0226(13) Uani 1 1 d . . . C7 C 0.3657(5) 1.0070(2) 0.12076(15) 0.0230(13) Uani 1 1 d . . . C8 C 0.2882(5) 1.0287(2) 0.10716(16) 0.0304(15) Uani 1 1 d . . . C9 C 0.2989(6) 1.0539(3) 0.08123(19) 0.043(2) Uani 1 1 d . . . C10 C 0.3906(7) 1.0608(3) 0.06763(17) 0.044(2) Uani 1 1 d . . . C11 C 0.4719(6) 1.0406(2) 0.08065(16) 0.0339(17) Uani 1 1 d . . . C12 C 0.4569(5) 1.0159(2) 0.10717(16) 0.0272(14) Uani 1 1 d . . . C13 C 0.4178(4) 0.9288(2) 0.14749(15) 0.0212(13) Uani 1 1 d . . . C14 C 0.4309(4) 0.9050(2) 0.17478(15) 0.0214(13) Uani 1 1 d . . . C15 C 0.4736(5) 0.8625(2) 0.17273(17) 0.0285(15) Uani 1 1 d . . . C16 C 0.5062(5) 0.8412(2) 0.14340(17) 0.0298(15) Uani 1 1 d . . . C17 C 0.4941(5) 0.8625(2) 0.11570(17) 0.0294(15) Uani 1 1 d . . . C18 C 0.4503(5) 0.9052(2) 0.11795(16) 0.0260(14) Uani 1 1 d . . . C19 C 0.2428(5) 0.9591(2) 0.15986(15) 0.0225(13) Uani 1 1 d . . . C20 C 0.1961(5) 0.9609(2) 0.18986(14) 0.0213(13) Uani 1 1 d . . . C21 C 0.1037(5) 0.9404(2) 0.19436(15) 0.0254(14) Uani 1 1 d . . . C22 C 0.0511(5) 0.9165(2) 0.16788(16) 0.0249(14) Uani 1 1 d . . . C23 C 0.0939(5) 0.9130(2) 0.13690(16) 0.0279(15) Uani 1 1 d . . . C24 C 0.1871(5) 0.9338(2) 0.13386(15) 0.0252(14) Uani 1 1 d . . . C25 C 0.8686(5) 0.7835(2) 0.09367(19) 0.0363(17) Uani 1 1 d . . . C26 C 0.8378(5) 0.7995(3) 0.1252(2) 0.0393(18) Uani 1 1 d . . . C27 C 0.7929(6) 0.8406(3) 0.1342(2) 0.052(2) Uani 1 1 d . . . C28 C 0.7832(6) 0.8694(3) 0.1100(3) 0.056(3) Uani 1 1 d . . . C29 C 0.8164(7) 0.8575(3) 0.0787(3) 0.055(2) Uani 1 1 d . . . C30 C 0.8565(6) 0.8150(3) 0.0711(2) 0.045(2) Uani 1 1 d . . . C31 C 1.0415(6) 0.7586(2) 0.07593(16) 0.0316(16) Uani 1 1 d . . . C32 C 1.0980(5) 0.7798(2) 0.10314(15) 0.0252(14) Uani 1 1 d . . . C33 C 1.1891(5) 0.8031(2) 0.10153(16) 0.0300(15) Uani 1 1 d . . . C34 C 1.2272(5) 0.8074(2) 0.07084(17) 0.0328(16) Uani 1 1 d . . . C35 C 1.1766(6) 0.7875(3) 0.04278(16) 0.0379(18) Uani 1 1 d . . . C36 C 1.0859(6) 0.7645(3) 0.04576(16) 0.0355(17) Uani 1 1 d . . . C37 C 0.8779(6) 0.7039(3) 0.04847(17) 0.0356(17) Uani 1 1 d . . . C38 C 0.7787(7) 0.7029(3) 0.0384(2) 0.052(2) Uani 1 1 d . . . C39 C 0.7342(7) 0.6693(3) 0.0145(3) 0.066(3) Uani 1 1 d . . . C40 C 0.7914(8) 0.6358(3) -0.0015(2) 0.064(3) Uani 1 1 d . . . C41 C 0.8906(7) 0.6343(3) 0.0068(2) 0.055(2) Uani 1 1 d . . . C42 C 0.9297(6) 0.6672(3) 0.03209(18) 0.0393(18) Uani 1 1 d . . . C43 C 0.9287(5) 0.6979(2) 0.10813(15) 0.0247(14) Uani 1 1 d . . . C44 C 0.8389(5) 0.6818(2) 0.12012(17) 0.0319(16) Uani 1 1 d . . . C45 C 0.8297(5) 0.6467(3) 0.13990(18) 0.0372(17) Uani 1 1 d . . . C46 C 0.9145(5) 0.6254(2) 0.14842(17) 0.0318(16) Uani 1 1 d . . . C47 C 1.0049(5) 0.6395(2) 0.13707(16) 0.0303(15) Uani 1 1 d . . . C48 C 1.0107(5) 0.6748(2) 0.11719(15) 0.0258(14) Uani 1 1 d . . . C49 C 0.0504(4) 0.5544(2) 0.34974(14) 0.0194(12) Uani 1 1 d . . . C50 C 0.0148(4) 0.5788(2) 0.37842(16) 0.0226(13) Uani 1 1 d . . . C51 C -0.0381(5) 0.6184(2) 0.37945(17) 0.0273(14) Uani 1 1 d . . . C52 C -0.0540(5) 0.6380(2) 0.35106(18) 0.0306(16) Uani 1 1 d . . . C53 C -0.0183(5) 0.6158(2) 0.32167(16) 0.0274(15) Uani 1 1 d . . . C54 C 0.0320(4) 0.5764(2) 0.32170(16) 0.0247(14) Uani 1 1 d . . . C55 C 0.2275(4) 0.5267(2) 0.33639(14) 0.0197(12) Uani 1 1 d . . . C56 C 0.2844(4) 0.5544(2) 0.36062(14) 0.0197(12) Uani 1 1 d . . . C57 C 0.3777(4) 0.5740(2) 0.35607(14) 0.0209(13) Uani 1 1 d . . . C58 C 0.4185(4) 0.5670(2) 0.32502(15) 0.0226(13) Uani 1 1 d . . . C59 C 0.3643(4) 0.5407(2) 0.29977(14) 0.0212(13) Uani 1 1 d . . . C60 C 0.2712(4) 0.5212(2) 0.30583(14) 0.0211(13) Uani 1 1 d . . . C61 C 0.1164(4) 0.4805(2) 0.37885(14) 0.0179(12) Uani 1 1 d . . . C62 C 0.0278(5) 0.4697(2) 0.39386(14) 0.0214(13) Uani 1 1 d . . . C63 C 0.0210(5) 0.4486(2) 0.42209(15) 0.0246(14) Uani 1 1 d . . . C64 C 0.1054(5) 0.4342(2) 0.43594(15) 0.0274(15) Uani 1 1 d . . . C65 C 0.1951(5) 0.4412(2) 0.42103(16) 0.0300(15) Uani 1 1 d . . . C66 C 0.1986(5) 0.4632(2) 0.39316(15) 0.0221(13) Uani 1 1 d . . . C67 C 0.0655(4) 0.4667(2) 0.31691(14) 0.0191(12) Uani 1 1 d . . . C68 C -0.0322(4) 0.4641(2) 0.30372(15) 0.0232(13) Uani 1 1 d . . . C69 C -0.0702(5) 0.4280(2) 0.28087(16) 0.0290(15) Uani 1 1 d . . . C70 C -0.0134(6) 0.3914(2) 0.27048(17) 0.0321(16) Uani 1 1 d . . . C71 C 0.0833(5) 0.3913(2) 0.28351(16) 0.0291(15) Uani 1 1 d . . . C72 C 0.1179(4) 0.4275(2) 0.30608(15) 0.0221(13) Uani 1 1 d . . . C73 C 0.4143(4) 0.2208(2) 0.56151(15) 0.0226(13) Uani 1 1 d . . . C74 C 0.3157(4) 0.2210(2) 0.55074(14) 0.0212(13) Uani 1 1 d . . . C75 C 0.2721(5) 0.1877(2) 0.52727(17) 0.0292(15) Uani 1 1 d . . . C76 C 0.3247(5) 0.1518(3) 0.51344(18) 0.0354(17) Uani 1 1 d . . . C77 C 0.4232(5) 0.1499(2) 0.52303(18) 0.0314(15) Uani 1 1 d . . . C78 C 0.4656(4) 0.1833(2) 0.54667(16) 0.0256(14) Uani 1 1 d . . . C79 C 0.5813(4) 0.2763(2) 0.58704(15) 0.0221(13) Uani 1 1 d . . . C80 C 0.6256(4) 0.2778(2) 0.55668(15) 0.0201(13) Uani 1 1 d . . . C81 C 0.7172(5) 0.2992(2) 0.55322(15) 0.0230(13) Uani 1 1 d . . . C82 C 0.7713(4) 0.3207(2) 0.58076(16) 0.0229(13) Uani 1 1 d . . . C83 C 0.7311(4) 0.3196(2) 0.61170(15) 0.0228(13) Uani 1 1 d . . . C84 C 0.6377(4) 0.2983(2) 0.61381(14) 0.0209(13) Uani 1 1 d . . . C85 C 0.4686(4) 0.2187(2) 0.62140(15) 0.0226(13) Uani 1 1 d . . . C86 C 0.5506(4) 0.1951(2) 0.62973(15) 0.0218(13) Uani 1 1 d . . . C87 C 0.5456(5) 0.1604(2) 0.65023(15) 0.0251(14) Uani 1 1 d . . . C88 C 0.4560(5) 0.1493(2) 0.66358(16) 0.0298(15) Uani 1 1 d . . . C89 C 0.3730(5) 0.1707(2) 0.65556(16) 0.0266(14) Uani 1 1 d . . . C90 C 0.3806(4) 0.2042(2) 0.63460(16) 0.0254(14) Uani 1 1 d . . . C91 C 0.4063(4) 0.3022(2) 0.60361(15) 0.0227(13) Uani 1 1 d . . . C92 C 0.3757(4) 0.3207(2) 0.63495(15) 0.0246(14) Uani 1 1 d . . . C93 C 0.3278(5) 0.3626(2) 0.64164(17) 0.0287(15) Uani 1 1 d . . . C94 C 0.3115(5) 0.3880(2) 0.61635(19) 0.0340(16) Uani 1 1 d . . . C95 C 0.3441(4) 0.3726(2) 0.58528(16) 0.0250(14) Uani 1 1 d . . . C96 C 0.3890(4) 0.3312(2) 0.57975(15) 0.0233(13) Uani 1 1 d . . . C97 C 0.1800(5) 0.7738(2) 0.28712(15) 0.0261(14) Uani 1 1 d . . . C98 C 0.2424(5) 0.7989(2) 0.26773(15) 0.0252(14) Uani 1 1 d . . . C99 C 0.1827(5) 0.8153(2) 0.24290(15) 0.0239(13) Uani 1 1 d . . . C100 C 0.0825(5) 0.7997(2) 0.24668(14) 0.0209(13) Uani 1 1 d . . . C101 C 0.0800(5) 0.7741(2) 0.27445(15) 0.0243(13) Uani 1 1 d . . . C102 C 0.2138(6) 0.7496(2) 0.31549(18) 0.0389(18) Uani 1 1 d . . . H10J H 0.2692 0.7299 0.3084 0.058 Uiso 1 1 calc R . . H10K H 0.1581 0.7305 0.3223 0.058 Uiso 1 1 calc R . . H10L H 0.2360 0.7727 0.3342 0.058 Uiso 1 1 calc R . . C103 C 0.3531(5) 0.8065(3) 0.27061(19) 0.0417(19) Uani 1 1 d . . . H10M H 0.3781 0.7931 0.2898 0.063 Uiso 1 1 calc R . . H10N H 0.3703 0.8398 0.2735 0.063 Uiso 1 1 calc R . . H10O H 0.3837 0.7915 0.2505 0.063 Uiso 1 1 calc R . . C104 C 0.2212(6) 0.8433(2) 0.21708(17) 0.0351(17) Uani 1 1 d . . . H10A H 0.1684 0.8451 0.2004 0.053 Uiso 1 1 calc R . . H10B H 0.2789 0.8286 0.2064 0.053 Uiso 1 1 calc R . . H10C H 0.2413 0.8746 0.2276 0.053 Uiso 1 1 calc R . . C105 C -0.0043(6) 0.8075(3) 0.22492(17) 0.0385(18) Uani 1 1 d . . . H10G H -0.0005 0.8396 0.2201 0.058 Uiso 1 1 calc R . . H10H H -0.0667 0.8019 0.2362 0.058 Uiso 1 1 calc R . . H10I H -0.0025 0.7863 0.2042 0.058 Uiso 1 1 calc R . . C106 C -0.0131(5) 0.7531(2) 0.28820(18) 0.0311(16) Uani 1 1 d . . . H10D H -0.0258 0.7215 0.2770 0.047 Uiso 1 1 calc R . . H10E H -0.0703 0.7718 0.2845 0.047 Uiso 1 1 calc R . . H10F H -0.0033 0.7525 0.3120 0.047 Uiso 1 1 calc R . . C107 C 0.3732(5) 0.6979(2) 0.21486(15) 0.0249(14) Uani 1 1 d . . . C108 C 0.2720(5) 0.6989(2) 0.20330(15) 0.0223(13) Uani 1 1 d . . . C109 C 0.2098(5) 0.6744(2) 0.22352(15) 0.0227(13) Uani 1 1 d . . . C110 C 0.2720(5) 0.6588(2) 0.24840(14) 0.0219(13) Uani 1 1 d . . . C111 C 0.3712(5) 0.6740(2) 0.24352(15) 0.0239(13) Uani 1 1 d . . . C112 C 0.4614(5) 0.7174(2) 0.19988(17) 0.0324(16) Uani 1 1 d . . . H11G H 0.4589 0.7076 0.1759 0.049 Uiso 1 1 calc R . . H11H H 0.5220 0.7062 0.2094 0.049 Uiso 1 1 calc R . . H11I H 0.4623 0.7512 0.2043 0.049 Uiso 1 1 calc R . . C113 C 0.2370(6) 0.7213(2) 0.17471(16) 0.0337(17) Uani 1 1 d . . . H11D H 0.2449 0.7003 0.1541 0.051 Uiso 1 1 calc R . . H11E H 0.2766 0.7501 0.1739 0.051 Uiso 1 1 calc R . . H11F H 0.1664 0.7283 0.1773 0.051 Uiso 1 1 calc R . . C114 C 0.0988(5) 0.6661(2) 0.22097(18) 0.0326(16) Uani 1 1 d . . . H11A H 0.0722 0.6812 0.2028 0.049 Uiso 1 1 calc R . . H11B H 0.0688 0.6790 0.2418 0.049 Uiso 1 1 calc R . . H11C H 0.0827 0.6328 0.2166 0.049 Uiso 1 1 calc R . . C115 C 0.2352(6) 0.6316(3) 0.27501(17) 0.0380(18) Uani 1 1 d . . . H11J H 0.2134 0.6003 0.2650 0.057 Uiso 1 1 calc R . . H11K H 0.1789 0.6470 0.2861 0.057 Uiso 1 1 calc R . . H11L H 0.2893 0.6298 0.2912 0.057 Uiso 1 1 calc R . . C116 C 0.4620(5) 0.6673(3) 0.26500(18) 0.0410(19) Uani 1 1 d . . . H11M H 0.4634 0.6902 0.2849 0.062 Uiso 1 1 calc R . . H11N H 0.5230 0.6713 0.2525 0.062 Uiso 1 1 calc R . . H11O H 0.4582 0.6361 0.2714 0.062 Uiso 1 1 calc R . . C117 C 0.7039(4) 0.47761(19) 0.47794(15) 0.0181(12) Uani 1 1 d . . . C118 C 0.6020(5) 0.4685(2) 0.46723(14) 0.0202(13) Uani 1 1 d . . . C119 C 0.5570(4) 0.4372(2) 0.48708(14) 0.0190(12) Uani 1 1 d . . . C120 C 0.6306(4) 0.4269(2) 0.51046(14) 0.0176(12) Uani 1 1 d . . . C121 C 0.7214(4) 0.4517(2) 0.50484(15) 0.0209(13) Uani 1 1 d . . . C122 C 0.7757(6) 0.5102(2) 0.4648(2) 0.0385(18) Uani 1 1 d . . . H12M H 0.7683 0.5069 0.4406 0.058 Uiso 1 1 calc R . . H12N H 0.8440 0.5032 0.4708 0.058 Uiso 1 1 calc R . . H12O H 0.7622 0.5420 0.4742 0.058 Uiso 1 1 calc R . . C123 C 0.5494(5) 0.4888(2) 0.44035(16) 0.0295(15) Uani 1 1 d . . . H12J H 0.4963 0.4670 0.4304 0.044 Uiso 1 1 calc R . . H12K H 0.5972 0.4949 0.4233 0.044 Uiso 1 1 calc R . . H12L H 0.5203 0.5179 0.4497 0.044 Uiso 1 1 calc R . . C124 C 0.4500(4) 0.4191(2) 0.48483(17) 0.0303(15) Uani 1 1 d . . . H12D H 0.4065 0.4439 0.4935 0.045 Uiso 1 1 calc R . . H12E H 0.4423 0.3934 0.4979 0.045 Uiso 1 1 calc R . . H12F H 0.4316 0.4082 0.4617 0.045 Uiso 1 1 calc R . . C125 C 0.6159(6) 0.3965(2) 0.53679(15) 0.0334(17) Uani 1 1 d . . . H12G H 0.5760 0.4123 0.5545 0.050 Uiso 1 1 calc R . . H12H H 0.6810 0.3898 0.5459 0.050 Uiso 1 1 calc R . . H12I H 0.5809 0.3675 0.5273 0.050 Uiso 1 1 calc R . . C126 C 0.8177(5) 0.4502(2) 0.52431(16) 0.0284(15) Uani 1 1 d . . . H12A H 0.8131 0.4693 0.5459 0.043 Uiso 1 1 calc R . . H12B H 0.8732 0.4622 0.5121 0.043 Uiso 1 1 calc R . . H12C H 0.8293 0.4182 0.5276 0.043 Uiso 1 1 calc R . . C127 C 0.9502(5) 0.0608(3) 0.01561(17) 0.0336(17) Uani 1 1 d . . . C128 C 0.9060(7) 0.0270(3) 0.03445(17) 0.047(2) Uani 1 1 d . . . C129 C 0.8042(7) 0.0182(2) 0.0233(2) 0.045(2) Uani 1 1 d . . . C130 C 0.7862(6) 0.0466(2) -0.00115(19) 0.0372(17) Uani 1 1 d . . . C131 C 0.8748(5) 0.0725(2) -0.00547(16) 0.0299(15) Uani 1 1 d . . . C132 C 1.0553(6) 0.0804(4) 0.0179(2) 0.070(3) Uani 1 1 d . . . H13I H 1.1015 0.0553 0.0135 0.106 Uiso 1 1 calc R . . H13J H 1.0687 0.0970 0.0402 0.106 Uiso 1 1 calc R . . H13K H 1.0645 0.1019 0.0016 0.106 Uiso 1 1 calc R . . C133 C 0.9613(11) 0.0050(4) 0.0593(2) 0.108(6) Uani 1 1 d . . . H13O H 1.0022 -0.0191 0.0481 0.162 Uiso 1 1 calc R . . H13P H 0.9138 -0.0088 0.0736 0.162 Uiso 1 1 calc R . . H13Q H 1.0045 0.0284 0.0728 0.162 Uiso 1 1 calc R . . C134 C 0.7312(10) -0.0154(3) 0.0358(3) 0.104(5) Uani 1 1 d . . . H13R H 0.6657 -0.0017 0.0381 0.156 Uiso 1 1 calc R . . H13S H 0.7546 -0.0225 0.0573 0.156 Uiso 1 1 calc R . . H13T H 0.7256 -0.0439 0.0200 0.156 Uiso 1 1 calc R . . C135 C 0.6890(6) 0.0502(3) -0.0202(2) 0.065(3) Uani 1 1 d . . . H13L H 0.6940 0.0340 -0.0427 0.097 Uiso 1 1 calc R . . H13M H 0.6765 0.0829 -0.0211 0.097 Uiso 1 1 calc R . . H13N H 0.6339 0.0361 -0.0090 0.097 Uiso 1 1 calc R . . C136 C 0.8839(8) 0.1063(3) -0.02963(19) 0.061(3) Uani 1 1 d . . . H13F H 0.9277 0.1326 -0.0202 0.092 Uiso 1 1 calc R . . H13G H 0.8176 0.1172 -0.0344 0.092 Uiso 1 1 calc R . . H13H H 0.9122 0.0913 -0.0501 0.092 Uiso 1 1 calc R . . C137 C 0.3812(4) 0.9660(2) 0.28732(15) 0.0233(13) Uani 1 1 d . . . H13A H 0.4201 0.9379 0.2869 0.028 Uiso 1 1 calc R . . H13B H 0.3644 0.9693 0.2640 0.028 Uiso 1 1 calc R . . C138 C 0.4500(5) 1.0079(2) 0.30144(16) 0.0273(15) Uani 1 1 d . . . H138 H 0.5000 1.0128 0.2842 0.033 Uiso 1 1 calc R . . C139 C 0.5077(5) 0.9989(2) 0.33232(17) 0.0310(15) Uani 1 1 d . . . H13C H 0.5516 1.0260 0.3402 0.047 Uiso 1 1 calc R . . H13D H 0.5480 0.9718 0.3269 0.047 Uiso 1 1 calc R . . H13E H 0.4606 0.9934 0.3496 0.047 Uiso 1 1 calc R . . C140 C 0.3921(5) 1.0523(2) 0.30853(19) 0.0356(17) Uani 1 1 d . . . H14K H 0.3479 1.0500 0.3272 0.053 Uiso 1 1 calc R . . H14L H 0.3521 1.0565 0.2889 0.053 Uiso 1 1 calc R . . H14M H 0.4393 1.0789 0.3140 0.053 Uiso 1 1 calc R . . C141 C 0.0426(5) 1.0500(2) 0.27406(18) 0.0290(15) Uani 1 1 d . . . H14I H 0.0265 1.0319 0.2522 0.035 Uiso 1 1 calc R . . H14J H -0.0187 1.0658 0.2815 0.035 Uiso 1 1 calc R . . C142 C 0.1205(5) 1.0875(2) 0.2686(2) 0.0374(18) Uani 1 1 d . . . H142 H 0.1832 1.0717 0.2616 0.045 Uiso 1 1 calc R . . C143 C 0.1455(8) 1.1208(3) 0.3002(2) 0.059(2) Uani 1 1 d . . . H14S H 0.0850 1.1361 0.3082 0.088 Uiso 1 1 calc R . . H14T H 0.1960 1.1441 0.2955 0.088 Uiso 1 1 calc R . . H14U H 0.1716 1.1035 0.3173 0.088 Uiso 1 1 calc R . . C144 C 0.0869(6) 1.1137(3) 0.2403(2) 0.055(2) Uani 1 1 d . . . H14P H 0.0811 1.0923 0.2196 0.083 Uiso 1 1 calc R . . H14Q H 0.1363 1.1387 0.2378 0.083 Uiso 1 1 calc R . . H14R H 0.0220 1.1269 0.2454 0.083 Uiso 1 1 calc R . . C145 C -0.1752(4) 0.9082(2) 0.26323(15) 0.0221(13) Uani 1 1 d . . . H14G H -0.1493 0.9189 0.2428 0.027 Uiso 1 1 calc R . . H14H H -0.1912 0.8745 0.2582 0.027 Uiso 1 1 calc R . . C146 C -0.2725(4) 0.9330(2) 0.27253(15) 0.0221(13) Uani 1 1 d . . . H146 H -0.3024 0.9193 0.2915 0.027 Uiso 1 1 calc R . . C147 C -0.2520(5) 0.9847(2) 0.28358(17) 0.0312(16) Uani 1 1 d . . . H14D H -0.2197 0.9987 0.2657 0.047 Uiso 1 1 calc R . . H14E H -0.2080 0.9890 0.3033 0.047 Uiso 1 1 calc R . . H14F H -0.3152 0.9995 0.2889 0.047 Uiso 1 1 calc R . . C148 C -0.3472(5) 0.9244(3) 0.24328(18) 0.0337(17) Uani 1 1 d . . . H14A H -0.4071 0.9419 0.2488 0.051 Uiso 1 1 calc R . . H14B H -0.3657 0.8913 0.2387 0.051 Uiso 1 1 calc R . . H14C H -0.3166 0.9346 0.2237 0.051 Uiso 1 1 calc R . . C149 C 0.0073(6) 1.0699(3) 0.4060(2) 0.045(2) Uani 1 1 d . . . H14N H -0.0663 1.0716 0.4050 0.054 Uiso 1 1 calc R . . H14O H 0.0270 1.0672 0.4291 0.054 Uiso 1 1 calc R . . C150 C 0.0564(8) 1.1166(4) 0.3962(3) 0.076(3) Uani 1 1 d . . . H150 H 0.0382 1.1183 0.3725 0.091 Uiso 1 1 calc R . . C151 C 0.1667(8) 1.1192(3) 0.3995(3) 0.073(3) Uani 1 1 d . . . H15K H 0.1921 1.1499 0.3956 0.110 Uiso 1 1 calc R . . H15L H 0.1945 1.0956 0.3832 0.110 Uiso 1 1 calc R . . H15M H 0.1865 1.1138 0.4218 0.110 Uiso 1 1 calc R . . C152 C 0.0153(10) 1.1591(4) 0.4174(3) 0.110(5) Uani 1 1 d . . . H15N H 0.0230 1.1558 0.4409 0.165 Uiso 1 1 calc R . . H15O H -0.0556 1.1614 0.4119 0.165 Uiso 1 1 calc R . . H15P H 0.0524 1.1871 0.4129 0.165 Uiso 1 1 calc R . . C153 C -0.1987(4) 0.9163(2) 0.39749(15) 0.0236(13) Uani 1 1 d . . . H15A H -0.2163 0.8827 0.3948 0.028 Uiso 1 1 calc R . . H15B H -0.1769 0.9255 0.4208 0.028 Uiso 1 1 calc R . . C154 C -0.2946(5) 0.9418(2) 0.39148(17) 0.0313(16) Uani 1 1 d . . . H154 H -0.3159 0.9333 0.3678 0.038 Uiso 1 1 calc R . . C155 C -0.3782(6) 0.9259(3) 0.4132(2) 0.052(2) Uani 1 1 d . . . H15H H -0.3575 0.9329 0.4366 0.077 Uiso 1 1 calc R . . H15I H -0.3915 0.8925 0.4075 0.077 Uiso 1 1 calc R . . H15J H -0.4389 0.9422 0.4094 0.077 Uiso 1 1 calc R . . C156 C -0.2785(6) 0.9939(3) 0.3983(2) 0.046(2) Uani 1 1 d . . . H15E H -0.2466 1.0025 0.4201 0.069 Uiso 1 1 calc R . . H15F H -0.3431 1.0084 0.3977 0.069 Uiso 1 1 calc R . . H15G H -0.2355 1.0045 0.3813 0.069 Uiso 1 1 calc R . . C157 C 0.1114(5) 0.8282(2) 0.40966(16) 0.0291(15) Uani 1 1 d . . . H15C H 0.1737 0.8115 0.4054 0.035 Uiso 1 1 calc R . . H15D H 0.1197 0.8469 0.4318 0.035 Uiso 1 1 calc R . . C158 C 0.0298(9) 0.7932(4) 0.4117(3) 0.102(5) Uani 1 1 d . . . H158 H -0.0167 0.8161 0.4228 0.122 Uiso 1 1 calc R . . C159 C -0.0368(12) 0.7750(6) 0.3889(3) 0.174(10) Uani 1 1 d . . . H15Q H -0.0599 0.7993 0.3765 0.260 Uiso 1 1 calc R . . H15R H -0.0938 0.7614 0.3995 0.260 Uiso 1 1 calc R . . H15S H -0.0062 0.7510 0.3736 0.260 Uiso 1 1 calc R . . C160 C 0.0410(7) 0.7680(4) 0.4420(3) 0.074(3) Uani 1 1 d . . . H16M H -0.0197 0.7489 0.4443 0.111 Uiso 1 1 calc R . . H16N H 0.0514 0.7907 0.4619 0.111 Uiso 1 1 calc R . . H16O H 0.0985 0.7482 0.4393 0.111 Uiso 1 1 calc R . . C161 C 0.3309(6) 0.9708(4) 0.4180(2) 0.066(3) Uani 1 1 d . . . H16K H 0.3193 0.9462 0.4321 0.079 Uiso 1 1 calc R . . H16L H 0.3951 0.9645 0.4069 0.079 Uiso 1 1 calc R . . C162 C 0.3471(8) 1.0121(4) 0.4396(3) 0.079(3) Uani 1 1 d . . . H162 H 0.2808 1.0232 0.4474 0.095 Uiso 1 1 calc R . . C163 C 0.4123(9) 1.0070(4) 0.4701(3) 0.098(5) Uani 1 1 d . . . H16P H 0.3872 0.9803 0.4803 0.148 Uiso 1 1 calc R . . H16Q H 0.4099 1.0351 0.4862 0.148 Uiso 1 1 calc R . . H16R H 0.4815 1.0022 0.4634 0.148 Uiso 1 1 calc R . . C164 C 0.3934(10) 1.0477(5) 0.4171(3) 0.111(5) Uani 1 1 d . . . H16S H 0.4594 1.0379 0.4097 0.166 Uiso 1 1 calc R . . H16T H 0.4000 1.0786 0.4299 0.166 Uiso 1 1 calc R . . H16U H 0.3494 1.0486 0.3978 0.166 Uiso 1 1 calc R . . C165 C 0.6294(5) 0.5654(2) 0.22682(17) 0.0307(15) Uani 1 1 d . . . H16I H 0.6495 0.5987 0.2287 0.037 Uiso 1 1 calc R . . H16J H 0.6034 0.5596 0.2485 0.037 Uiso 1 1 calc R . . C166 C 0.7229(5) 0.5369(2) 0.21959(17) 0.0302(15) Uani 1 1 d . . . H166 H 0.7543 0.5463 0.1993 0.036 Uiso 1 1 calc R . . C167 C 0.6983(5) 0.4859(2) 0.21336(19) 0.0383(18) Uani 1 1 d . . . H16D H 0.7602 0.4691 0.2131 0.057 Uiso 1 1 calc R . . H16E H 0.6631 0.4782 0.1920 0.057 Uiso 1 1 calc R . . H16F H 0.6556 0.4771 0.2310 0.057 Uiso 1 1 calc R . . C168 C 0.7991(5) 0.5477(3) 0.2485(2) 0.0410(19) Uani 1 1 d . . . H16A H 0.7732 0.5352 0.2679 0.062 Uiso 1 1 calc R . . H16B H 0.8104 0.5813 0.2537 0.062 Uiso 1 1 calc R . . H16C H 0.8622 0.5335 0.2421 0.062 Uiso 1 1 calc R . . C169 C 0.0696(5) 0.5070(2) 0.21078(16) 0.0276(14) Uani 1 1 d . . . H16G H 0.0871 0.5056 0.2343 0.033 Uiso 1 1 calc R . . H16H H 0.0288 0.5344 0.2101 0.033 Uiso 1 1 calc R . . C170 C 0.0035(5) 0.4636(2) 0.19805(16) 0.0282(15) Uani 1 1 d . . . H170 H -0.0449 0.4586 0.2158 0.034 Uiso 1 1 calc R . . C171 C 0.0646(5) 0.4202(2) 0.1914(2) 0.043(2) Uani 1 1 d . . . H17F H 0.0194 0.3927 0.1885 0.064 Uiso 1 1 calc R . . H17G H 0.1106 0.4189 0.2101 0.064 Uiso 1 1 calc R . . H17H H 0.1028 0.4214 0.1712 0.064 Uiso 1 1 calc R . . C172 C -0.0570(5) 0.4705(3) 0.16710(19) 0.0399(18) Uani 1 1 d . . . H17C H -0.0114 0.4745 0.1490 0.060 Uiso 1 1 calc R . . H17D H -0.0963 0.4982 0.1719 0.060 Uiso 1 1 calc R . . H17E H -0.1020 0.4434 0.1606 0.060 Uiso 1 1 calc R . . C173 C 0.4086(5) 0.4237(2) 0.22418(18) 0.0305(16) Uani 1 1 d . . . H17A H 0.4752 0.4114 0.2191 0.037 Uiso 1 1 calc R . . H17B H 0.4145 0.4425 0.2463 0.037 Uiso 1 1 calc R . . C174 C 0.3376(5) 0.3827(3) 0.2272(2) 0.041(2) Uani 1 1 d . . . H174 H 0.2695 0.3946 0.2317 0.050 Uiso 1 1 calc R . . C175 C 0.3703(6) 0.3583(3) 0.2565(2) 0.053(2) Uani 1 1 d . . . H17I H 0.4368 0.3463 0.2525 0.079 Uiso 1 1 calc R . . H17J H 0.3225 0.3327 0.2588 0.079 Uiso 1 1 calc R . . H17K H 0.3723 0.3805 0.2769 0.079 Uiso 1 1 calc R . . C176 C 0.3312(8) 0.3485(3) 0.1951(2) 0.065(3) Uani 1 1 d . . . H17L H 0.3077 0.3642 0.1769 0.097 Uiso 1 1 calc R . . H17M H 0.2844 0.3227 0.1979 0.097 Uiso 1 1 calc R . . H17N H 0.3975 0.3366 0.1901 0.097 Uiso 1 1 calc R . . C181 C 0.6258(5) 0.5481(3) 0.08974(17) 0.0332(16) Uani 1 1 d . . . H18A H 0.5926 0.5550 0.0692 0.040 Uiso 1 1 calc R . . H18B H 0.6664 0.5762 0.0989 0.040 Uiso 1 1 calc R . . C182 C 0.6976(6) 0.5089(3) 0.0802(2) 0.050(2) Uani 1 1 d . . . H182 H 0.6570 0.4798 0.0723 0.060 Uiso 1 1 calc R . . C183 C 0.7607(6) 0.5007(3) 0.1098(2) 0.057(2) Uani 1 1 d . . . H18J H 0.8090 0.4771 0.1029 0.086 Uiso 1 1 calc R . . H18K H 0.7175 0.4901 0.1267 0.086 Uiso 1 1 calc R . . H18L H 0.7966 0.5296 0.1190 0.086 Uiso 1 1 calc R . . C184 C 0.7626(7) 0.5206(4) 0.0521(2) 0.071(3) Uani 1 1 d . . . H18P H 0.8000 0.5499 0.0590 0.106 Uiso 1 1 calc R . . H18Q H 0.7203 0.5234 0.0327 0.106 Uiso 1 1 calc R . . H18R H 0.8095 0.4959 0.0465 0.106 Uiso 1 1 calc R . . C185 C 0.4090(5) 0.3919(2) 0.09189(16) 0.0315(15) Uani 1 1 d . . . H18C H 0.3435 0.3747 0.0898 0.038 Uiso 1 1 calc R . . H18D H 0.4280 0.3975 0.0694 0.038 Uiso 1 1 calc R . . C186 C 0.4847(6) 0.3610(3) 0.10419(18) 0.0385(18) Uani 1 1 d . . . H186 H 0.4644 0.3544 0.1266 0.046 Uiso 1 1 calc R . . C187 C 0.5911(6) 0.3847(3) 0.1075(2) 0.043(2) Uani 1 1 d . . . H18E H 0.6066 0.3977 0.0871 0.064 Uiso 1 1 calc R . . H18F H 0.6402 0.3618 0.1112 0.064 Uiso 1 1 calc R . . H18G H 0.5936 0.4096 0.1262 0.064 Uiso 1 1 calc R . . C188 C 0.4885(7) 0.3158(3) 0.0819(2) 0.053(2) Uani 1 1 d . . . H18M H 0.4274 0.2970 0.0844 0.080 Uiso 1 1 calc R . . H18N H 0.5467 0.2993 0.0880 0.080 Uiso 1 1 calc R . . H18O H 0.4938 0.3216 0.0589 0.080 Uiso 1 1 calc R . . C189 C 0.3325(5) 0.6383(2) 0.08240(17) 0.0329(16) Uani 1 1 d . . . H18H H 0.3540 0.6222 0.0609 0.039 Uiso 1 1 calc R . . H18I H 0.2623 0.6465 0.0794 0.039 Uiso 1 1 calc R . . C190 C 0.3949(6) 0.6829(3) 0.0899(2) 0.0430(19) Uani 1 1 d . . . H190 H 0.3708 0.6999 0.1111 0.052 Uiso 1 1 calc R . . C191 C 0.5014(7) 0.6768(3) 0.0940(3) 0.077(3) Uani 1 1 d . . . H19H H 0.5127 0.6594 0.1126 0.115 Uiso 1 1 calc R . . H19I H 0.5365 0.7071 0.0984 0.115 Uiso 1 1 calc R . . H19J H 0.5267 0.6596 0.0737 0.115 Uiso 1 1 calc R . . C192 C 0.3784(9) 0.7131(4) 0.0625(3) 0.088(4) Uani 1 1 d . . . H19K H 0.4130 0.7434 0.0687 0.131 Uiso 1 1 calc R . . H19L H 0.3067 0.7173 0.0597 0.131 Uiso 1 1 calc R . . H19M H 0.4050 0.6980 0.0417 0.131 Uiso 1 1 calc R . . C193 C 0.0969(6) 0.4845(3) 0.08302(17) 0.0417(19) Uani 1 1 d . . . H19C H 0.1132 0.4533 0.0723 0.050 Uiso 1 1 calc R . . H19D H 0.0392 0.4803 0.0973 0.050 Uiso 1 1 calc R . . C194 C 0.0610(6) 0.5101(3) 0.0561(2) 0.045(2) Uani 1 1 d . . . H194 H 0.0026 0.4919 0.0448 0.055 Uiso 1 1 calc R . . C195 C 0.1413(9) 0.5140(4) 0.0304(2) 0.086(4) Uani 1 1 d . . . H19Q H 0.1920 0.5378 0.0392 0.130 Uiso 1 1 calc R . . H19R H 0.1107 0.5225 0.0102 0.130 Uiso 1 1 calc R . . H19S H 0.1727 0.4842 0.0252 0.130 Uiso 1 1 calc R . . C196 C 0.0267(10) 0.5574(4) 0.0690(4) 0.151(8) Uani 1 1 d . . . H19N H -0.0106 0.5560 0.0893 0.226 Uiso 1 1 calc R . . H19O H -0.0166 0.5683 0.0523 0.226 Uiso 1 1 calc R . . H19P H 0.0848 0.5789 0.0737 0.226 Uiso 1 1 calc R . . C197 C 0.7078(5) 0.4245(2) 0.34384(15) 0.0248(14) Uani 1 1 d . . . H19A H 0.7542 0.4513 0.3513 0.030 Uiso 1 1 calc R . . H19B H 0.7332 0.4092 0.3226 0.030 Uiso 1 1 calc R . . C198 C 0.6130(8) 0.4427(5) 0.3367(4) 0.130(7) Uani 1 1 d . . . H198 H 0.6228 0.4688 0.3552 0.156 Uiso 1 1 calc R . . C199 C 0.5212(6) 0.4327(4) 0.3465(3) 0.085(4) Uani 1 1 d . . . H19E H 0.5253 0.4209 0.3678 0.127 Uiso 1 1 calc R . . H19F H 0.4884 0.4091 0.3300 0.127 Uiso 1 1 calc R . . H19G H 0.4826 0.4607 0.3489 0.127 Uiso 1 1 calc R . . C200 C 0.6211(7) 0.4761(4) 0.3105(3) 0.094(5) Uani 1 1 d . . . H20S H 0.6269 0.4583 0.2885 0.141 Uiso 1 1 calc R . . H20T H 0.6804 0.4969 0.3154 0.141 Uiso 1 1 calc R . . H20U H 0.5613 0.4944 0.3110 0.141 Uiso 1 1 calc R . . C201 C 1.0257(4) 0.3359(2) 0.36021(15) 0.0230(13) Uani 1 1 d . . . H20C H 1.0096 0.3306 0.3362 0.028 Uiso 1 1 calc R . . H20D H 1.0487 0.3687 0.3658 0.028 Uiso 1 1 calc R . . C202 C 1.1123(4) 0.3059(2) 0.36675(17) 0.0282(15) Uani 1 1 d . . . H202 H 1.1181 0.3054 0.3912 0.034 Uiso 1 1 calc R . . C203 C 1.2107(5) 0.3256(3) 0.3554(2) 0.0390(18) Uani 1 1 d . . . H20M H 1.2080 0.3250 0.3313 0.059 Uiso 1 1 calc R . . H20N H 1.2655 0.3069 0.3614 0.059 Uiso 1 1 calc R . . H20O H 1.2219 0.3576 0.3660 0.059 Uiso 1 1 calc R . . C204 C 1.0963(6) 0.2562(3) 0.3501(3) 0.058(3) Uani 1 1 d . . . H20P H 1.0356 0.2424 0.3586 0.087 Uiso 1 1 calc R . . H20Q H 1.1538 0.2383 0.3550 0.087 Uiso 1 1 calc R . . H20R H 1.0891 0.2558 0.3261 0.087 Uiso 1 1 calc R . . C205 C 0.9838(4) 0.3372(2) 0.49144(13) 0.0165(12) Uani 1 1 d . . . H20A H 0.9981 0.3706 0.4985 0.020 Uiso 1 1 calc R . . H20B H 0.9565 0.3239 0.5107 0.020 Uiso 1 1 calc R . . C206 C 1.0828(4) 0.3142(2) 0.48198(15) 0.0186(12) Uani 1 1 d . . . H206 H 1.1096 0.3276 0.4624 0.022 Uiso 1 1 calc R . . C207 C 1.1597(5) 0.3246(3) 0.51012(16) 0.0315(16) Uani 1 1 d . . . H20E H 1.1349 0.3119 0.5297 0.047 Uiso 1 1 calc R . . H20F H 1.1712 0.3582 0.5155 0.047 Uiso 1 1 calc R . . H20G H 1.2225 0.3104 0.5033 0.047 Uiso 1 1 calc R . . C208 C 1.0662(5) 0.2620(2) 0.47209(17) 0.0297(15) Uani 1 1 d . . . H20J H 1.1307 0.2480 0.4674 0.045 Uiso 1 1 calc R . . H20K H 1.0229 0.2561 0.4523 0.045 Uiso 1 1 calc R . . H20L H 1.0345 0.2485 0.4903 0.045 Uiso 1 1 calc R . . C209 C 0.8171(5) 0.1829(2) 0.34291(17) 0.0278(15) Uani 1 1 d . . . H20H H 0.8034 0.1881 0.3198 0.033 Uiso 1 1 calc R . . H20I H 0.8902 0.1808 0.3457 0.033 Uiso 1 1 calc R . . C210 C 0.7651(7) 0.1351(3) 0.3486(3) 0.072(3) Uani 1 1 d . . . H210 H 0.7776 0.1311 0.3722 0.087 Uiso 1 1 calc R . . C211 C 0.8160(9) 0.0963(4) 0.3274(3) 0.102(5) Uani 1 1 d . . . H21Q H 0.7875 0.0664 0.3318 0.153 Uiso 1 1 calc R . . H21R H 0.8878 0.0982 0.3327 0.153 Uiso 1 1 calc R . . H21S H 0.8056 0.0992 0.3039 0.153 Uiso 1 1 calc R . . C212 C 0.6596(6) 0.1324(3) 0.3430(3) 0.064(3) Uani 1 1 d . . . H21N H 0.6445 0.1379 0.3203 0.096 Uiso 1 1 calc R . . H21O H 0.6287 0.1559 0.3587 0.096 Uiso 1 1 calc R . . H21P H 0.6332 0.1016 0.3462 0.096 Uiso 1 1 calc R . . C213 C 0.7695(4) 0.1949(2) 0.47409(16) 0.0241(14) Uani 1 1 d . . . H21C H 0.8330 0.1804 0.4675 0.029 Uiso 1 1 calc R . . H21D H 0.7800 0.2115 0.4968 0.029 Uiso 1 1 calc R . . C214 C 0.6909(5) 0.1560(2) 0.47572(18) 0.0315(16) Uani 1 1 d . . . H214 H 0.6281 0.1706 0.4840 0.038 Uiso 1 1 calc R . . C215 C 0.6667(7) 0.1279(3) 0.4427(2) 0.049(2) Uani 1 1 d . . . H21H H 0.6432 0.1483 0.4272 0.073 Uiso 1 1 calc R . . H21I H 0.6143 0.1043 0.4452 0.073 Uiso 1 1 calc R . . H21J H 0.7268 0.1129 0.4340 0.073 Uiso 1 1 calc R . . C216 C 0.7241(6) 0.1245(3) 0.5010(2) 0.048(2) Uani 1 1 d . . . H21K H 0.7896 0.1126 0.4950 0.072 Uiso 1 1 calc R . . H21L H 0.6752 0.0986 0.5008 0.072 Uiso 1 1 calc R . . H21M H 0.7284 0.1424 0.5231 0.072 Uiso 1 1 calc R . . C217 C 0.4938(4) 0.2808(2) 0.33001(14) 0.0223(13) Uani 1 1 d . . . H21A H 0.4316 0.2954 0.3380 0.027 Uiso 1 1 calc R . . H21B H 0.5200 0.2982 0.3126 0.027 Uiso 1 1 calc R . . C218 C 0.4652(5) 0.2311(2) 0.31359(15) 0.0256(14) Uani 1 1 d . . . H218 H 0.5278 0.2157 0.3060 0.031 Uiso 1 1 calc R . . C219 C 0.4148(5) 0.2026(2) 0.33813(18) 0.0348(16) Uani 1 1 d . . . H21E H 0.3527 0.2169 0.3456 0.052 Uiso 1 1 calc R . . H21F H 0.4598 0.2018 0.3572 0.052 Uiso 1 1 calc R . . H21G H 0.3997 0.1710 0.3272 0.052 Uiso 1 1 calc R . . C220 C 0.3974(6) 0.2322(3) 0.28339(18) 0.0424(20) Uani 1 1 d . . . H22A H 0.3859 0.2008 0.2718 0.064 Uiso 1 1 calc R . . H22B H 0.4292 0.2518 0.2685 0.064 Uiso 1 1 calc R . . H22C H 0.3334 0.2449 0.2905 0.064 Uiso 1 1 calc R . . C221 C 0.4342(4) 0.2840(2) 0.46316(15) 0.0207(13) Uani 1 1 d . . . H22J H 0.4535 0.2815 0.4864 0.025 Uiso 1 1 calc R . . H22K H 0.3974 0.3127 0.4634 0.025 Uiso 1 1 calc R . . C222 C 0.3610(4) 0.2430(2) 0.45104(16) 0.0245(14) Uani 1 1 d . . . H222 H 0.3144 0.2392 0.4695 0.029 Uiso 1 1 calc R . . C223 C 0.4124(5) 0.1976(2) 0.44243(19) 0.0346(17) Uani 1 1 d . . . H22G H 0.3620 0.1724 0.4367 0.052 Uiso 1 1 calc R . . H22H H 0.4526 0.1914 0.4615 0.052 Uiso 1 1 calc R . . H22I H 0.4559 0.1997 0.4235 0.052 Uiso 1 1 calc R . . C224 C 0.2986(5) 0.2541(3) 0.42192(17) 0.0328(16) Uani 1 1 d . . . H22D H 0.3423 0.2581 0.4034 0.049 Uiso 1 1 calc R . . H22E H 0.2637 0.2827 0.4284 0.049 Uiso 1 1 calc R . . H22F H 0.2496 0.2286 0.4152 0.049 Uiso 1 1 calc R . . C225 C 1.0777(5) 0.2137(3) 0.05868(19) 0.0385(18) Uani 1 1 d . . . H22N H 1.1248 0.1924 0.0669 0.046 Uiso 1 1 calc R . . H22O H 1.0741 0.2061 0.0343 0.046 Uiso 1 1 calc R . . C226 C 1.1218(8) 0.2607(5) 0.0664(3) 0.110(6) Uani 1 1 d . . . H226 H 1.0824 0.2751 0.0498 0.132 Uiso 1 1 calc R . . C227 C 1.1109(12) 0.2920(5) 0.0911(6) 0.221(13) Uani 1 1 d . . . H22S H 1.0478 0.3071 0.0885 0.331 Uiso 1 1 calc R . . H22T H 1.1665 0.3150 0.0922 0.331 Uiso 1 1 calc R . . H22U H 1.1102 0.2778 0.1116 0.331 Uiso 1 1 calc R . . C228 C 1.2233(8) 0.2625(6) 0.0496(4) 0.140(7) Uani 1 1 d . . . H22P H 1.2538 0.2938 0.0544 0.211 Uiso 1 1 calc R . . H22Q H 1.2137 0.2544 0.0256 0.211 Uiso 1 1 calc R . . H22R H 1.2672 0.2405 0.0580 0.211 Uiso 1 1 calc R . . C229 C 0.9905(5) 0.1974(2) 0.18310(16) 0.0256(14) Uani 1 1 d . . . H22L H 0.9618 0.1801 0.2003 0.031 Uiso 1 1 calc R . . H22M H 1.0511 0.1816 0.1750 0.031 Uiso 1 1 calc R . . C230 C 1.0228(8) 0.2465(3) 0.1997(3) 0.066(3) Uani 1 1 d . . . H230 H 0.9616 0.2602 0.2100 0.079 Uiso 1 1 calc R . . C231 C 1.0952(9) 0.2421(3) 0.2284(3) 0.090(4) Uani 1 1 d . . . H23N H 1.1573 0.2292 0.2196 0.135 Uiso 1 1 calc R . . H23O H 1.0649 0.2216 0.2429 0.135 Uiso 1 1 calc R . . H23P H 1.1099 0.2728 0.2409 0.135 Uiso 1 1 calc R . . C232 C 1.0608(8) 0.2784(3) 0.1788(3) 0.097(5) Uani 1 1 d . . . H23Q H 1.0635 0.3098 0.1909 0.145 Uiso 1 1 calc R . . H23R H 1.0168 0.2772 0.1592 0.145 Uiso 1 1 calc R . . H23S H 1.1281 0.2700 0.1718 0.145 Uiso 1 1 calc R . . C233 C 0.7681(5) 0.0535(2) 0.15664(15) 0.0232(13) Uani 1 1 d . . . H23A H 0.7202 0.0611 0.1746 0.028 Uiso 1 1 calc R . . H23B H 0.7420 0.0246 0.1431 0.028 Uiso 1 1 calc R . . C234 C 0.8659(6) 0.0431(3) 0.1725(2) 0.049(2) Uani 1 1 d . . . H234 H 0.8850 0.0713 0.1885 0.058 Uiso 1 1 calc R . . C235 C 0.9518(5) 0.0354(3) 0.1507(2) 0.049(2) Uani 1 1 d . . . H23E H 0.9420 0.0055 0.1366 0.073 Uiso 1 1 calc R . . H23F H 1.0130 0.0353 0.1642 0.073 Uiso 1 1 calc R . . H23G H 0.9576 0.0601 0.1367 0.073 Uiso 1 1 calc R . . C236 C 0.8490(6) 0.0039(3) 0.1935(2) 0.062(3) Uani 1 1 d . . . H23H H 0.8325 -0.0251 0.1790 0.093 Uiso 1 1 calc R . . H23I H 0.7937 0.0112 0.2086 0.093 Uiso 1 1 calc R . . H23J H 0.9098 0.0006 0.2065 0.093 Uiso 1 1 calc R . . C237 C 0.7514(6) 0.3041(2) 0.04352(18) 0.0379(18) Uani 1 1 d . . . H23C H 0.7373 0.2909 0.0201 0.045 Uiso 1 1 calc R . . H23D H 0.6922 0.3213 0.0514 0.045 Uiso 1 1 calc R . . C238 C 0.8390(7) 0.3395(3) 0.0438(2) 0.051(2) Uani 1 1 d . . . H238 H 0.8980 0.3229 0.0342 0.061 Uiso 1 1 calc R . . C239 C 0.8675(8) 0.3619(3) 0.0793(3) 0.078(4) Uani 1 1 d . . . H23K H 0.8094 0.3769 0.0896 0.118 Uiso 1 1 calc R . . H23L H 0.9222 0.3850 0.0786 0.118 Uiso 1 1 calc R . . H23M H 0.8889 0.3380 0.0923 0.118 Uiso 1 1 calc R . . C240 C 0.8131(9) 0.3763(3) 0.0217(3) 0.090(4) Uani 1 1 d . . . H24S H 0.8020 0.3615 -0.0012 0.135 Uiso 1 1 calc R . . H24T H 0.8684 0.3995 0.0225 0.135 Uiso 1 1 calc R . . H24U H 0.7523 0.3914 0.0296 0.135 Uiso 1 1 calc R . . C241 C 0.6592(5) 0.2936(2) 0.17142(16) 0.0269(14) Uani 1 1 d . . . H24A H 0.6183 0.3133 0.1591 0.032 Uiso 1 1 calc R . . H24B H 0.6128 0.2769 0.1848 0.032 Uiso 1 1 calc R . . C242 C 0.7289(5) 0.3260(2) 0.19566(17) 0.0282(15) Uani 1 1 d . . . H242 H 0.7702 0.3064 0.2084 0.034 Uiso 1 1 calc R . . C243 C 0.6676(6) 0.3569(3) 0.2203(2) 0.047(2) Uani 1 1 d . . . H24M H 0.7121 0.3734 0.2377 0.070 Uiso 1 1 calc R . . H24N H 0.6179 0.3378 0.2303 0.070 Uiso 1 1 calc R . . H24O H 0.6335 0.3794 0.2088 0.070 Uiso 1 1 calc R . . C244 C 0.7998(6) 0.3551(2) 0.1768(2) 0.0406(19) Uani 1 1 d . . . H24G H 0.7608 0.3747 0.1641 0.061 Uiso 1 1 calc R . . H24H H 0.8394 0.3346 0.1615 0.061 Uiso 1 1 calc R . . H24I H 0.8446 0.3747 0.1925 0.061 Uiso 1 1 calc R . . C245 C 0.5344(5) 0.1561(2) 0.01043(15) 0.0273(14) Uani 1 1 d . . . H24E H 0.5726 0.1620 -0.0093 0.033 Uiso 1 1 calc R . . H24F H 0.5104 0.1233 0.0069 0.033 Uiso 1 1 calc R . . C246 C 0.4431(6) 0.1866(3) 0.01278(17) 0.0374(18) Uani 1 1 d . . . H246 H 0.4206 0.1909 0.0362 0.045 Uiso 1 1 calc R . . C247 C 0.4725(7) 0.2345(3) 0.0031(2) 0.058(3) Uani 1 1 d . . . H24P H 0.4903 0.2311 -0.0204 0.088 Uiso 1 1 calc R . . H24Q H 0.5299 0.2481 0.0167 0.088 Uiso 1 1 calc R . . H24R H 0.4160 0.2548 0.0066 0.088 Uiso 1 1 calc R . . C248 C 0.3579(6) 0.1653(3) -0.0090(2) 0.049(2) Uani 1 1 d . . . H24J H 0.3784 0.1616 -0.0321 0.073 Uiso 1 1 calc R . . H24K H 0.3010 0.1855 -0.0064 0.073 Uiso 1 1 calc R . . H24L H 0.3385 0.1350 -0.0028 0.073 Uiso 1 1 calc R . . C249 C 0.4595(4) 0.1494(2) 0.14007(16) 0.0229(13) Uani 1 1 d . . . H24C H 0.4396 0.1161 0.1358 0.027 Uiso 1 1 calc R . . H24D H 0.4709 0.1574 0.1642 0.027 Uiso 1 1 calc R . . C250 C 0.3715(5) 0.1766(3) 0.13006(19) 0.0361(17) Uani 1 1 d . . . H250 H 0.3647 0.1717 0.1054 0.043 Uiso 1 1 calc R . . C251 C 0.2742(6) 0.1603(3) 0.1443(2) 0.052(2) Uani 1 1 d . . . H25A H 0.2783 0.1664 0.1686 0.078 Uiso 1 1 calc R . . H25B H 0.2626 0.1271 0.1374 0.078 Uiso 1 1 calc R . . H25C H 0.2188 0.1771 0.1363 0.078 Uiso 1 1 calc R . . C252 C 0.3913(6) 0.2281(3) 0.1415(3) 0.080(4) Uani 1 1 d . . . H25D H 0.4090 0.2329 0.1652 0.120 Uiso 1 1 calc R . . H25E H 0.3312 0.2448 0.1377 0.120 Uiso 1 1 calc R . . H25F H 0.4466 0.2397 0.1290 0.120 Uiso 1 1 calc R . . O1 O 0.2198(3) 0.90182(16) 0.29533(10) 0.0291(11) Uani 1 1 d . . . O2 O 0.1786(3) 0.98912(14) 0.29795(11) 0.0234(9) Uani 1 1 d . . . O3 O 0.0554(3) 1.03000(16) 0.34124(11) 0.0305(11) Uani 1 1 d . . . O4 O 0.1227(3) 0.84370(16) 0.34085(10) 0.0297(11) Uani 1 1 d . . . O5 O -0.0086(3) 0.88871(18) 0.37827(11) 0.0338(12) Uani 1 1 d . . . O6 O -0.0410(3) 0.97642(17) 0.37902(11) 0.0351(12) Uani 1 1 d . . . O7 O -0.1210(3) 0.91565(15) 0.33195(10) 0.0227(9) Uani 1 1 d . . . O8 O 0.1823(3) 0.91027(15) 0.38680(10) 0.0261(10) Uani 1 1 d . . . O9 O 0.2766(3) 0.96147(15) 0.34792(10) 0.0246(9) Uani 1 1 d . . . O10 O 0.1491(3) 0.99897(16) 0.39109(11) 0.0284(10) Uani 1 1 d . . . O11 O -0.0126(3) 0.96544(14) 0.29483(10) 0.0221(9) Uani 1 1 d . . . O12 O 0.0063(3) 0.87696(13) 0.28949(10) 0.0209(9) Uani 1 1 d . . . O13 O 0.4477(3) 0.59535(16) 0.20048(11) 0.0301(11) Uani 1 1 d . . . O14 O 0.2324(3) 0.57060(14) 0.20033(11) 0.0244(9) Uani 1 1 d . . . O15 O 0.2713(3) 0.48328(14) 0.19943(10) 0.0240(10) Uani 1 1 d . . . O16 O 0.4635(3) 0.50654(16) 0.19986(11) 0.0289(10) Uani 1 1 d . . . O17 O 0.1717(3) 0.51152(15) 0.14924(10) 0.0278(10) Uani 1 1 d . . . O18 O 0.3889(4) 0.44066(16) 0.15579(11) 0.0352(11) Uani 1 1 d . . . O19 O 0.5677(3) 0.55066(16) 0.15814(11) 0.0313(11) Uani 1 1 d . . . O20 O 0.3157(3) 0.62371(15) 0.15037(10) 0.0284(10) Uani 1 1 d . . . O21 O 0.2477(3) 0.55627(17) 0.10436(11) 0.0341(11) Uani 1 1 d . . . O22 O 0.4404(4) 0.57345(16) 0.11486(11) 0.0336(11) Uani 1 1 d . . . O23 O 0.4836(4) 0.48553(16) 0.11321(12) 0.0379(12) Uani 1 1 d . . . O24 O 0.2910(4) 0.46977(17) 0.10626(12) 0.0367(12) Uani 1 1 d . . . O25 O 0.8162(3) 0.23200(14) 0.15575(10) 0.0245(9) Uani 1 1 d . . . O26 O 0.6339(3) 0.20726(15) 0.13258(10) 0.0231(9) Uani 1 1 d . . . O27 O 0.6551(3) 0.11773(14) 0.12694(9) 0.0193(9) Uani 1 1 d . . . O28 O 0.8444(3) 0.14195(14) 0.14306(10) 0.0229(9) Uani 1 1 d . . . O29 O 0.7410(3) 0.27065(14) 0.10654(10) 0.0250(10) Uani 1 1 d . . . O30 O 0.9557(3) 0.20096(16) 0.11440(11) 0.0273(10) Uani 1 1 d . . . O31 O 0.5618(3) 0.15459(14) 0.07966(10) 0.0213(9) Uani 1 1 d . . . O32 O 0.8002(3) 0.08000(14) 0.09181(10) 0.0249(10) Uani 1 1 d . . . O33 O 0.6776(3) 0.21536(14) 0.05332(10) 0.0211(9) Uani 1 1 d . . . O34 O 0.8693(3) 0.23355(15) 0.06362(10) 0.0260(10) Uani 1 1 d . . . O35 O 0.9150(3) 0.14742(14) 0.05890(11) 0.0271(10) Uani 1 1 d . . . O36 O 0.7068(3) 0.12649(15) 0.04059(10) 0.0297(11) Uani 1 1 d . . . O37 O 0.6704(3) 0.25112(14) 0.35891(10) 0.0222(9) Uani 1 1 d . . . O38 O 0.6382(3) 0.34050(14) 0.36734(10) 0.0214(9) Uani 1 1 d . . . O39 O 0.8303(3) 0.36458(14) 0.37448(9) 0.0190(9) Uani 1 1 d . . . O40 O 0.8595(3) 0.27567(14) 0.37329(10) 0.0206(9) Uani 1 1 d . . . O41 O 0.7620(3) 0.21836(13) 0.40780(10) 0.0204(9) Uani 1 1 d . . . O42 O 0.9348(3) 0.33562(13) 0.42246(9) 0.0162(8) Uani 1 1 d . . . O43 O 0.5334(3) 0.28527(14) 0.40038(9) 0.0189(9) Uani 1 1 d . . . O44 O 0.6976(3) 0.40867(14) 0.41232(9) 0.0192(9) Uani 1 1 d . . . O45 O 0.8238(3) 0.28239(14) 0.45564(10) 0.0189(9) Uani 1 1 d . . . O46 O 0.6334(3) 0.25687(14) 0.45002(10) 0.0200(9) Uani 1 1 d . . . O47 O 0.5976(3) 0.34463(12) 0.45081(9) 0.0142(8) Uani 1 1 d U . . O48 O 0.8061(3) 0.37145(13) 0.46566(9) 0.0164(8) Uani 1 1 d . . . Si1 Si 0.26355(12) 0.95604(6) 0.30835(4) 0.0187(3) Uani 1 1 d . . . Si2 Si 0.06740(12) 1.00839(6) 0.30275(4) 0.0205(4) Uani 1 1 d . . . Si3 Si 0.04367(13) 1.01764(6) 0.37897(5) 0.0247(4) Uani 1 1 d . . . Si4 Si -0.09096(12) 0.92526(6) 0.37119(4) 0.0212(4) Uani 1 1 d . . . Si5 Si 0.10136(13) 0.86854(6) 0.37900(4) 0.0227(4) Uani 1 1 d . . . Si6 Si 0.23321(12) 0.96123(6) 0.38505(4) 0.0218(4) Uani 1 1 d . . . Si7 Si -0.07671(11) 0.91778(6) 0.29553(4) 0.0169(3) Uani 1 1 d . . . Si8 Si 0.52755(12) 0.55303(6) 0.19562(4) 0.0228(4) Uani 1 1 d . . . Si9 Si 0.52834(14) 0.53866(7) 0.11947(5) 0.0277(4) Uani 1 1 d . . . Si10 Si 0.39263(14) 0.44823(7) 0.11689(5) 0.0280(4) Uani 1 1 d . . . Si11 Si 0.38188(13) 0.46380(6) 0.19380(4) 0.0218(4) Uani 1 1 d . . . Si12 Si 0.18655(12) 0.51671(6) 0.18895(4) 0.0198(3) Uani 1 1 d . . . Si13 Si 0.20326(14) 0.50595(6) 0.11079(4) 0.0258(4) Uani 1 1 d . . . Si14 Si 0.33428(14) 0.59628(6) 0.11246(4) 0.0255(4) Uani 1 1 d . . . Si15 Si 0.71869(11) 0.38342(6) 0.37414(4) 0.0149(3) Uani 1 1 d . . . Si16 Si 0.90932(11) 0.32694(6) 0.38271(4) 0.0147(3) Uani 1 1 d . . . Si17 Si 0.77613(12) 0.23313(6) 0.37109(4) 0.0177(3) Uani 1 1 d . . . Si18 Si 0.58521(12) 0.28887(6) 0.36477(4) 0.0170(3) Uani 1 1 d . . . Si19 Si 0.88752(11) 0.33039(5) 0.45820(4) 0.0129(3) Uani 1 1 d . . . Si20 Si 0.74568(11) 0.23834(5) 0.44631(4) 0.0151(3) Uani 1 1 d . . . Si21 Si 0.54961(11) 0.29083(6) 0.44014(4) 0.0155(3) Uani 1 1 d . . . Si22 Si 0.95259(13) 0.20011(6) 0.07453(4) 0.0244(4) Uani 1 1 d . . . Si23 Si 0.76011(13) 0.25534(6) 0.06727(4) 0.0227(4) Uani 1 1 d . . . Si24 Si 0.71446(12) 0.25030(6) 0.14096(4) 0.0186(3) Uani 1 1 d . . . Si25 Si 0.89965(12) 0.19316(6) 0.14848(4) 0.0198(3) Uani 1 1 d . . . Si26 Si 0.58031(12) 0.15785(6) 0.11963(4) 0.0172(3) Uani 1 1 d . . . Si27 Si 0.76645(12) 0.09995(6) 0.13019(4) 0.0179(3) Uani 1 1 d . . . Si28 Si 0.61949(13) 0.16505(6) 0.04663(4) 0.0201(4) Uani 1 1 d . . . Ta1 Ta 0.128421(18) 0.852599(8) 0.296407(6) 0.01750(6) Uani 1 1 d . . . Ta2 Ta 0.322948(18) 0.619091(9) 0.195684(6) 0.02006(6) Uani 1 1 d . . . Ta3 Ta 0.684810(17) 0.395831(8) 0.455951(6) 0.01412(5) Uani 1 1 d . . . Ta4 Ta 0.82235(2) 0.097722(9) 0.050017(6) 0.02391(7) Uani 1 1 d . . . F1 F 0.2412(3) 0.98331(13) 0.21811(8) 0.0273(8) Uani 1 1 d . . . F2 F 0.0640(3) 0.94224(14) 0.22497(9) 0.0316(9) Uani 1 1 d . . . F3 F -0.0385(3) 0.89579(14) 0.17155(9) 0.0350(9) Uani 1 1 d . . . F4 F 0.0443(3) 0.89032(15) 0.11030(9) 0.0376(10) Uani 1 1 d . . . F5 F 0.2254(3) 0.92752(14) 0.10283(8) 0.0317(9) Uani 1 1 d . . . F6 F 0.4011(3) 0.92424(12) 0.20490(8) 0.0237(8) Uani 1 1 d . . . F7 F 0.4817(3) 0.84163(13) 0.20062(9) 0.0325(9) Uani 1 1 d . . . F8 F 0.5472(3) 0.79989(14) 0.14161(11) 0.0449(11) Uani 1 1 d . . . F9 F 0.5260(3) 0.84195(14) 0.08621(10) 0.0430(11) Uani 1 1 d . . . F10 F 0.4395(3) 0.92238(13) 0.08895(9) 0.0310(9) Uani 1 1 d . . . F11 F 0.5410(3) 1.00003(13) 0.11947(9) 0.0314(9) Uani 1 1 d . . . F12 F 0.5619(3) 1.04616(15) 0.06760(10) 0.0454(11) Uani 1 1 d . . . F13 F 0.4004(4) 1.08380(17) 0.04173(11) 0.0637(16) Uani 1 1 d . . . F14 F 0.2199(4) 1.07415(18) 0.06913(13) 0.0684(16) Uani 1 1 d . . . F15 F 0.1933(3) 1.02425(15) 0.11773(10) 0.0402(10) Uani 1 1 d . . . F16 F 0.5637(2) 0.98374(12) 0.18748(9) 0.0255(8) Uani 1 1 d . . . F17 F 0.6297(3) 1.04900(14) 0.23511(10) 0.0360(9) Uani 1 1 d . . . F18 F 0.5124(3) 1.11962(15) 0.25827(10) 0.0405(10) Uani 1 1 d . . . F19 F 0.3291(3) 1.12524(13) 0.23005(11) 0.0393(10) Uani 1 1 d . . . F20 F 0.2598(3) 1.05909(13) 0.18250(9) 0.0307(9) Uani 1 1 d . . . F21 F 0.8506(3) 0.77353(16) 0.15060(11) 0.0458(11) Uani 1 1 d . . . F22 F 0.7632(3) 0.85302(18) 0.16527(14) 0.0662(15) Uani 1 1 d . . . F23 F 0.7423(4) 0.91194(17) 0.11868(17) 0.0816(19) Uani 1 1 d . . . F24 F 0.8107(4) 0.88670(17) 0.05587(15) 0.0718(17) Uani 1 1 d . . . F25 F 0.8855(4) 0.80446(15) 0.03954(12) 0.0511(12) Uani 1 1 d . . . F26 F 1.0633(3) 0.77855(13) 0.13417(9) 0.0304(9) Uani 1 1 d . . . F27 F 1.2390(3) 0.82227(13) 0.12923(9) 0.0346(9) Uani 1 1 d . . . F28 F 1.3153(3) 0.83027(15) 0.06808(10) 0.0443(11) Uani 1 1 d . . . F29 F 1.2133(4) 0.79202(16) 0.01273(10) 0.0494(12) Uani 1 1 d . . . F30 F 1.0391(4) 0.74670(16) 0.01665(10) 0.0478(12) Uani 1 1 d . . . F31 F 0.7176(3) 0.73583(16) 0.05220(13) 0.0581(14) Uani 1 1 d . . . F32 F 0.6360(4) 0.67101(19) 0.00620(17) 0.095(2) Uani 1 1 d . . . F33 F 0.7500(5) 0.6036(2) -0.02530(16) 0.100(2) Uani 1 1 d . . . F34 F 0.9464(4) 0.60126(18) -0.00787(13) 0.0704(16) Uani 1 1 d . . . F35 F 1.0271(3) 0.66333(15) 0.04065(10) 0.0417(10) Uani 1 1 d . . . F36 F 1.1036(3) 0.68451(13) 0.10688(9) 0.0300(9) Uani 1 1 d . . . F37 F 1.0880(3) 0.61879(14) 0.14498(10) 0.0368(10) Uani 1 1 d . . . F38 F 0.9086(3) 0.59201(14) 0.16800(11) 0.0445(11) Uani 1 1 d . . . F39 F 0.7415(3) 0.63336(17) 0.15062(11) 0.0482(12) Uani 1 1 d . . . F40 F 0.7525(3) 0.69983(16) 0.11189(11) 0.0449(11) Uani 1 1 d . . . F41 F 0.2256(3) 0.49622(12) 0.27859(8) 0.0248(8) Uani 1 1 d . . . F42 F 0.4019(3) 0.53471(14) 0.26868(9) 0.0332(9) Uani 1 1 d . . . F43 F 0.5078(3) 0.58586(14) 0.31940(9) 0.0337(9) Uani 1 1 d . . . F44 F 0.4288(3) 0.59966(13) 0.38129(9) 0.0282(8) Uani 1 1 d . . . F45 F 0.2475(3) 0.56414(12) 0.39181(8) 0.0244(8) Uani 1 1 d . . . F46 F 0.0645(3) 0.55639(12) 0.29185(8) 0.0262(8) Uani 1 1 d . . . F47 F -0.0320(3) 0.63386(14) 0.29326(10) 0.0400(10) Uani 1 1 d . . . F48 F -0.1044(3) 0.67653(14) 0.35140(11) 0.0436(11) Uani 1 1 d . . . F49 F -0.0726(3) 0.63961(14) 0.40852(10) 0.0350(9) Uani 1 1 d . . . F50 F 0.0303(3) 0.56435(12) 0.40845(8) 0.0247(8) Uani 1 1 d . . . F51 F -0.0603(2) 0.48164(12) 0.38118(9) 0.0258(8) Uani 1 1 d . . . F52 F -0.0678(3) 0.44167(13) 0.43601(9) 0.0349(9) Uani 1 1 d . . . F53 F 0.1023(4) 0.41508(14) 0.46392(10) 0.0440(11) Uani 1 1 d . . . F54 F 0.2793(3) 0.42682(14) 0.43394(10) 0.0406(11) Uani 1 1 d . . . F55 F 0.2917(2) 0.46895(13) 0.38093(9) 0.0268(8) Uani 1 1 d . . . F56 F -0.0956(3) 0.49823(13) 0.31272(9) 0.0275(8) Uani 1 1 d . . . F57 F -0.1647(3) 0.42888(15) 0.26870(10) 0.0382(10) Uani 1 1 d . . . F58 F -0.0494(3) 0.35641(15) 0.24812(10) 0.0438(11) Uani 1 1 d . . . F59 F 0.1393(3) 0.35490(13) 0.27404(10) 0.0383(10) Uani 1 1 d . . . F60 F 0.2123(3) 0.42496(12) 0.31793(9) 0.0275(8) Uani 1 1 d . . . F61 F 0.4179(3) 0.31786(12) 0.54794(8) 0.0258(8) Uani 1 1 d . . . F62 F 0.3314(3) 0.39810(13) 0.56039(10) 0.0351(9) Uani 1 1 d . . . F63 F 0.2677(3) 0.42913(14) 0.62268(12) 0.0476(11) Uani 1 1 d . . . F64 F 0.2980(3) 0.37685(16) 0.67247(10) 0.0428(11) Uani 1 1 d . . . F65 F 0.3920(3) 0.29891(14) 0.66150(9) 0.0326(9) Uani 1 1 d . . . F66 F 0.2933(2) 0.22244(13) 0.62656(9) 0.0290(9) Uani 1 1 d . . . F67 F 0.2834(3) 0.15892(14) 0.66787(9) 0.0329(9) Uani 1 1 d . . . F68 F 0.4518(3) 0.11669(13) 0.68429(10) 0.0364(10) Uani 1 1 d . . . F69 F 0.6286(3) 0.13847(13) 0.65685(10) 0.0339(9) Uani 1 1 d . . . F70 F 0.6429(2) 0.20354(13) 0.61830(9) 0.0278(8) Uani 1 1 d . . . F71 F 0.5792(3) 0.25915(13) 0.52802(8) 0.0256(8) Uani 1 1 d . . . F72 F 0.7552(3) 0.30138(13) 0.52272(8) 0.0297(9) Uani 1 1 d . . . F73 F 0.8597(3) 0.34190(14) 0.57712(9) 0.0322(9) Uani 1 1 d . . . F74 F 0.7820(3) 0.34005(13) 0.63911(9) 0.0293(8) Uani 1 1 d . . . F75 F 0.6020(3) 0.29973(13) 0.64482(8) 0.0272(8) Uani 1 1 d . . . F76 F 0.5607(3) 0.17766(14) 0.55545(10) 0.0337(9) Uani 1 1 d . . . F77 F 0.4773(3) 0.11374(15) 0.50947(11) 0.0465(11) Uani 1 1 d . . . F78 F 0.2837(3) 0.11884(16) 0.49004(11) 0.0467(11) Uani 1 1 d . . . F79 F 0.1745(3) 0.18986(14) 0.51829(10) 0.0388(10) Uani 1 1 d . . . F80 F 0.2553(3) 0.25435(13) 0.56344(9) 0.0308(9) Uani 1 1 d . . . B1 B 0.3595(5) 0.9782(2) 0.15273(16) 0.0189(14) Uani 1 1 d . . . B2 B 0.9292(6) 0.7363(3) 0.08179(19) 0.0314(18) Uani 1 1 d . . . B3 B 0.1142(5) 0.5072(2) 0.34519(16) 0.0165(13) Uani 1 1 d . . . B4 B 0.4676(5) 0.2551(3) 0.59341(17) 0.0222(15) 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 0.022(3) 0.024(3) 0.016(3) 0.005(2) 0.000(2) -0.003(3) C2 0.019(3) 0.029(4) 0.022(3) 0.005(3) 0.000(2) 0.001(3) C3 0.029(3) 0.020(3) 0.031(4) -0.001(3) 0.009(3) 0.001(3) C4 0.030(4) 0.028(4) 0.022(3) -0.001(3) -0.001(3) -0.006(3) C5 0.021(3) 0.038(4) 0.022(3) 0.010(3) -0.002(3) -0.010(3) C6 0.024(3) 0.020(3) 0.025(3) 0.010(3) -0.001(3) 0.004(3) C7 0.025(3) 0.024(3) 0.020(3) 0.003(3) 0.000(2) -0.004(3) C8 0.038(4) 0.030(4) 0.022(3) 0.003(3) -0.010(3) -0.003(3) C9 0.053(5) 0.040(5) 0.037(4) 0.020(4) -0.025(4) -0.012(4) C10 0.075(6) 0.036(4) 0.019(4) 0.010(3) -0.017(4) -0.020(4) C11 0.059(5) 0.024(4) 0.015(3) -0.004(3) 0.005(3) -0.015(3) C12 0.034(4) 0.025(4) 0.022(3) 0.001(3) -0.003(3) -0.006(3) C13 0.022(3) 0.022(3) 0.020(3) 0.002(2) 0.001(2) 0.001(3) C14 0.024(3) 0.019(3) 0.022(3) 0.001(2) 0.001(2) 0.002(3) C15 0.027(3) 0.024(4) 0.037(4) 0.014(3) -0.001(3) -0.003(3) C16 0.026(3) 0.027(4) 0.036(4) 0.000(3) 0.000(3) 0.006(3) C17 0.028(3) 0.022(4) 0.035(4) -0.005(3) 0.002(3) 0.001(3) C18 0.030(3) 0.020(3) 0.028(4) 0.003(3) 0.007(3) 0.002(3) C19 0.030(3) 0.019(3) 0.019(3) 0.002(2) -0.004(3) 0.005(3) C20 0.026(3) 0.018(3) 0.018(3) -0.004(2) -0.007(2) 0.007(3) C21 0.030(3) 0.027(4) 0.020(3) 0.005(3) 0.000(3) 0.005(3) C22 0.024(3) 0.022(3) 0.029(3) 0.005(3) 0.001(3) 0.000(3) C23 0.032(4) 0.029(4) 0.022(3) 0.000(3) -0.010(3) -0.001(3) C24 0.030(3) 0.032(4) 0.014(3) 0.004(3) 0.000(2) 0.003(3) C25 0.036(4) 0.027(4) 0.045(4) 0.001(3) -0.018(3) 0.000(3) C26 0.027(4) 0.037(4) 0.052(5) -0.001(4) -0.006(3) 0.005(3) C27 0.037(5) 0.042(5) 0.072(6) -0.012(5) -0.006(4) 0.007(4) C28 0.039(5) 0.027(4) 0.097(8) -0.005(5) -0.026(5) 0.006(4) C29 0.048(5) 0.036(5) 0.082(7) 0.018(5) -0.026(5) -0.002(4) C30 0.046(5) 0.028(4) 0.059(6) 0.004(4) -0.027(4) 0.001(4) C31 0.047(4) 0.024(4) 0.024(3) 0.007(3) -0.008(3) 0.001(3) C32 0.028(3) 0.030(4) 0.018(3) 0.008(3) -0.003(3) -0.002(3) C33 0.045(4) 0.027(4) 0.018(3) 0.001(3) -0.005(3) 0.003(3) C34 0.039(4) 0.033(4) 0.027(4) 0.006(3) 0.006(3) -0.005(3) C35 0.059(5) 0.037(4) 0.018(3) 0.004(3) 0.007(3) -0.002(4) C36 0.058(5) 0.033(4) 0.015(3) 0.005(3) -0.006(3) -0.008(4) C37 0.047(4) 0.033(4) 0.026(4) 0.009(3) -0.016(3) -0.005(3) C38 0.058(5) 0.029(4) 0.068(6) 0.011(4) -0.030(5) 0.005(4) C39 0.069(6) 0.044(5) 0.082(7) 0.010(5) -0.062(6) -0.014(5) C40 0.083(7) 0.032(5) 0.072(7) -0.008(4) -0.054(6) 0.003(5) C41 0.076(6) 0.033(5) 0.053(5) 0.002(4) -0.031(5) -0.003(4) C42 0.051(5) 0.035(4) 0.031(4) 0.008(3) -0.014(3) -0.006(4) C43 0.026(3) 0.026(4) 0.020(3) 0.000(3) -0.004(3) -0.002(3) C44 0.030(4) 0.035(4) 0.030(4) 0.002(3) -0.006(3) 0.003(3) C45 0.032(4) 0.045(5) 0.034(4) 0.006(3) -0.001(3) -0.005(3) C46 0.044(4) 0.020(4) 0.029(4) -0.002(3) -0.005(3) -0.002(3) C47 0.035(4) 0.028(4) 0.027(4) 0.002(3) -0.007(3) 0.003(3) C48 0.024(3) 0.033(4) 0.020(3) 0.005(3) -0.006(3) 0.002(3) C49 0.014(3) 0.024(3) 0.020(3) 0.001(2) -0.001(2) 0.002(2) C50 0.017(3) 0.023(3) 0.029(3) 0.008(3) -0.003(2) -0.003(2) C51 0.020(3) 0.022(3) 0.038(4) -0.002(3) 0.005(3) 0.002(3) C52 0.024(3) 0.019(3) 0.051(5) 0.011(3) 0.002(3) 0.003(3) C53 0.022(3) 0.030(4) 0.032(4) 0.015(3) -0.006(3) -0.003(3) C54 0.020(3) 0.026(4) 0.028(3) 0.006(3) -0.002(3) 0.000(3) C55 0.018(3) 0.026(3) 0.015(3) 0.000(2) -0.005(2) 0.004(2) C56 0.025(3) 0.021(3) 0.014(3) 0.003(2) 0.002(2) 0.002(3) C57 0.022(3) 0.022(3) 0.018(3) -0.002(2) -0.004(2) 0.002(3) C58 0.017(3) 0.031(4) 0.021(3) 0.008(3) 0.003(2) -0.002(3) C59 0.021(3) 0.026(3) 0.018(3) 0.005(3) 0.004(2) 0.004(3) C60 0.024(3) 0.021(3) 0.017(3) 0.004(2) -0.006(2) -0.004(3) C61 0.019(3) 0.014(3) 0.019(3) 0.001(2) -0.005(2) -0.003(2) C62 0.025(3) 0.020(3) 0.018(3) 0.001(2) 0.000(2) 0.001(3) C63 0.035(4) 0.022(3) 0.016(3) 0.001(2) 0.010(3) -0.004(3) C64 0.049(4) 0.018(3) 0.014(3) 0.002(2) -0.001(3) -0.010(3) C65 0.038(4) 0.031(4) 0.022(3) 0.006(3) -0.013(3) 0.005(3) C66 0.026(3) 0.019(3) 0.021(3) 0.002(2) -0.003(2) 0.001(3) C67 0.021(3) 0.023(3) 0.013(3) 0.001(2) -0.003(2) 0.000(2) C68 0.020(3) 0.025(3) 0.025(3) 0.011(3) 0.002(2) -0.006(3) C69 0.029(3) 0.033(4) 0.023(3) 0.004(3) -0.011(3) -0.013(3) C70 0.045(4) 0.020(4) 0.028(4) -0.002(3) -0.008(3) -0.015(3) C71 0.034(4) 0.030(4) 0.021(3) -0.001(3) 0.000(3) -0.003(3) C72 0.022(3) 0.022(3) 0.023(3) 0.009(3) -0.005(2) -0.004(3) C73 0.022(3) 0.028(4) 0.021(3) 0.012(3) -0.003(2) -0.003(3) C74 0.021(3) 0.025(3) 0.019(3) 0.012(3) -0.001(2) -0.003(3) C75 0.021(3) 0.031(4) 0.037(4) 0.014(3) -0.002(3) -0.006(3) C76 0.032(4) 0.033(4) 0.038(4) -0.001(3) -0.010(3) -0.014(3) C77 0.030(4) 0.026(4) 0.039(4) 0.005(3) 0.003(3) 0.000(3) C78 0.019(3) 0.033(4) 0.026(3) 0.010(3) -0.004(3) -0.004(3) C79 0.022(3) 0.021(3) 0.025(3) 0.012(3) 0.002(2) 0.002(3) C80 0.016(3) 0.023(3) 0.022(3) 0.007(3) -0.001(2) -0.001(2) C81 0.025(3) 0.020(3) 0.025(3) 0.009(3) 0.008(3) 0.004(3) C82 0.021(3) 0.020(3) 0.028(3) 0.005(3) 0.001(3) -0.001(3) C83 0.022(3) 0.021(3) 0.026(3) 0.008(3) -0.002(3) -0.001(3) C84 0.021(3) 0.026(3) 0.017(3) 0.007(2) -0.003(2) 0.003(3) C85 0.019(3) 0.031(4) 0.019(3) 0.006(3) -0.005(2) -0.002(3) C86 0.017(3) 0.027(3) 0.023(3) 0.011(3) -0.002(2) -0.004(3) C87 0.026(3) 0.028(4) 0.024(3) 0.011(3) -0.002(3) 0.002(3) C88 0.034(4) 0.029(4) 0.030(4) 0.018(3) -0.002(3) -0.003(3) C89 0.020(3) 0.032(4) 0.030(4) 0.011(3) 0.005(3) -0.004(3) C90 0.018(3) 0.034(4) 0.027(3) 0.015(3) -0.001(2) -0.001(3) C91 0.017(3) 0.030(4) 0.022(3) 0.008(3) -0.002(2) 0.000(3) C92 0.017(3) 0.034(4) 0.022(3) 0.003(3) 0.000(2) -0.003(3) C93 0.016(3) 0.037(4) 0.030(4) -0.005(3) 0.000(3) 0.001(3) C94 0.023(3) 0.028(4) 0.050(5) -0.001(3) 0.002(3) 0.004(3) C95 0.020(3) 0.024(3) 0.032(4) 0.007(3) -0.006(3) -0.002(3) C96 0.018(3) 0.027(4) 0.026(3) 0.007(3) -0.001(2) 0.001(3) C97 0.045(4) 0.011(3) 0.023(3) 0.003(2) -0.001(3) 0.010(3) C98 0.032(3) 0.025(4) 0.018(3) -0.003(3) 0.003(3) 0.009(3) C99 0.032(3) 0.017(3) 0.023(3) 0.001(3) 0.001(3) 0.002(3) C100 0.030(3) 0.016(3) 0.016(3) 0.001(2) -0.003(2) 0.003(3) C101 0.028(3) 0.023(3) 0.020(3) -0.002(3) -0.001(3) 0.002(3) C102 0.057(5) 0.029(4) 0.035(4) 0.013(3) -0.004(4) 0.016(4) C103 0.029(4) 0.054(5) 0.041(4) -0.003(4) 0.004(3) 0.018(4) C104 0.051(5) 0.028(4) 0.026(4) 0.004(3) 0.009(3) 0.000(3) C105 0.045(4) 0.037(4) 0.030(4) -0.009(3) -0.012(3) 0.007(4) C106 0.026(3) 0.020(3) 0.045(4) -0.001(3) 0.010(3) -0.012(3) C107 0.032(3) 0.020(3) 0.024(3) 0.008(3) 0.004(3) -0.002(3) C108 0.031(3) 0.016(3) 0.020(3) 0.000(2) -0.007(3) 0.000(3) C109 0.025(3) 0.015(3) 0.025(3) -0.007(2) -0.004(3) -0.004(3) C110 0.028(3) 0.018(3) 0.017(3) -0.004(2) -0.001(2) -0.006(3) C111 0.025(3) 0.021(3) 0.025(3) 0.001(3) -0.004(3) 0.000(3) C112 0.029(4) 0.028(4) 0.037(4) -0.001(3) -0.004(3) -0.017(3) C113 0.054(5) 0.020(3) 0.027(4) 0.000(3) -0.006(3) 0.015(3) C114 0.023(3) 0.034(4) 0.038(4) -0.007(3) -0.002(3) 0.001(3) C115 0.055(5) 0.032(4) 0.028(4) 0.006(3) 0.014(3) 0.004(4) C116 0.038(4) 0.052(5) 0.035(4) 0.015(4) -0.016(3) 0.000(4) C117 0.022(3) 0.005(3) 0.025(3) -0.002(2) 0.003(2) 0.001(2) C118 0.028(3) 0.012(3) 0.021(3) 0.002(2) 0.002(2) 0.003(2) C119 0.021(3) 0.015(3) 0.018(3) -0.007(2) 0.003(2) 0.000(2) C120 0.022(3) 0.016(3) 0.014(3) -0.003(2) -0.001(2) 0.005(2) C121 0.024(3) 0.011(3) 0.027(3) -0.005(2) -0.003(3) 0.006(2) C122 0.042(4) 0.017(4) 0.057(5) 0.008(3) 0.011(4) -0.011(3) C123 0.041(4) 0.019(3) 0.029(4) 0.002(3) 0.002(3) 0.014(3) C124 0.014(3) 0.035(4) 0.039(4) -0.007(3) 0.001(3) 0.006(3) C125 0.058(5) 0.027(4) 0.018(3) 0.007(3) 0.003(3) 0.016(3) C126 0.026(3) 0.021(3) 0.033(4) -0.013(3) -0.012(3) -0.003(3) C127 0.031(4) 0.037(4) 0.029(4) -0.015(3) 0.002(3) 0.016(3) C128 0.084(7) 0.038(5) 0.019(4) -0.010(3) -0.001(4) 0.039(5) C129 0.074(6) 0.012(3) 0.047(5) -0.006(3) 0.031(4) 0.007(4) C130 0.041(4) 0.024(4) 0.041(4) -0.017(3) 0.006(3) 0.004(3) C131 0.039(4) 0.029(4) 0.019(3) -0.008(3) 0.004(3) 0.005(3) C132 0.029(4) 0.107(9) 0.062(6) -0.043(6) -0.006(4) 0.019(5) C133 0.207(14) 0.086(8) 0.036(5) -0.004(5) -0.002(7) 0.119(9) C134 0.163(12) 0.011(4) 0.134(11) -0.008(5) 0.098(9) -0.017(6) C135 0.040(5) 0.059(6) 0.080(7) -0.046(5) -0.017(5) 0.001(4) C136 0.109(8) 0.052(6) 0.026(4) 0.006(4) 0.019(5) 0.035(6) C137 0.014(3) 0.030(4) 0.026(3) 0.003(3) 0.002(2) 0.000(3) C138 0.020(3) 0.032(4) 0.032(4) 0.015(3) 0.004(3) -0.004(3) C139 0.021(3) 0.035(4) 0.037(4) 0.005(3) -0.008(3) -0.010(3) C140 0.024(3) 0.028(4) 0.056(5) 0.011(3) -0.002(3) -0.005(3) C141 0.023(3) 0.021(3) 0.045(4) 0.006(3) 0.000(3) 0.007(3) C142 0.030(4) 0.028(4) 0.056(5) 0.012(4) 0.001(3) 0.007(3) C143 0.087(7) 0.028(5) 0.060(6) 0.004(4) 0.002(5) -0.010(5) C144 0.044(5) 0.051(5) 0.078(7) 0.033(5) 0.000(4) 0.009(4) C145 0.016(3) 0.025(3) 0.025(3) 0.005(3) -0.008(2) -0.001(2) C146 0.019(3) 0.025(3) 0.023(3) 0.010(3) -0.005(2) -0.002(3) C147 0.023(3) 0.034(4) 0.038(4) 0.009(3) -0.003(3) 0.013(3) C148 0.019(3) 0.039(4) 0.045(4) 0.015(3) -0.015(3) 0.000(3) C149 0.030(4) 0.042(5) 0.056(5) -0.022(4) -0.003(4) 0.005(4) C150 0.080(8) 0.058(7) 0.081(8) -0.024(6) -0.011(6) 0.024(6) C151 0.068(7) 0.035(5) 0.109(9) -0.009(5) -0.002(6) -0.008(5) C152 0.122(11) 0.053(7) 0.138(12) -0.051(7) 0.001(9) 0.009(7) C153 0.018(3) 0.029(4) 0.024(3) 0.004(3) 0.004(2) 0.000(3) C154 0.019(3) 0.041(4) 0.031(4) -0.003(3) -0.003(3) 0.000(3) C155 0.031(4) 0.072(6) 0.051(5) 0.005(5) 0.017(4) 0.001(4) C156 0.035(4) 0.036(5) 0.068(6) 0.009(4) -0.001(4) 0.013(4) C157 0.026(3) 0.043(4) 0.020(3) 0.011(3) 0.000(3) 0.005(3) C158 0.084(8) 0.112(10) 0.124(10) 0.097(9) -0.066(7) -0.054(7) C159 0.193(16) 0.25(2) 0.085(9) 0.101(12) -0.073(10) -0.185(15) C160 0.056(6) 0.077(7) 0.101(8) 0.067(7) -0.030(5) -0.019(5) C161 0.032(4) 0.109(9) 0.044(5) -0.034(5) -0.015(4) 0.008(5) C162 0.052(6) 0.092(9) 0.085(8) -0.023(7) -0.022(6) 0.021(6) C163 0.104(9) 0.112(10) 0.067(7) -0.031(7) -0.060(7) 0.030(8) C164 0.112(11) 0.103(11) 0.120(12) 0.018(9) 0.034(9) 0.012(9) C165 0.027(3) 0.026(4) 0.040(4) 0.006(3) 0.000(3) 0.005(3) C166 0.018(3) 0.039(4) 0.035(4) 0.013(3) 0.006(3) 0.002(3) C167 0.035(4) 0.035(4) 0.046(5) 0.009(3) 0.005(3) 0.010(3) C168 0.034(4) 0.036(4) 0.055(5) 0.015(4) -0.008(4) 0.007(3) C169 0.026(3) 0.035(4) 0.021(3) 0.004(3) -0.001(3) 0.001(3) C170 0.025(3) 0.031(4) 0.030(4) 0.011(3) -0.004(3) -0.004(3) C171 0.032(4) 0.028(4) 0.069(6) 0.012(4) -0.010(4) -0.009(3) C172 0.036(4) 0.039(4) 0.048(5) 0.018(4) -0.010(3) -0.008(3) C173 0.032(4) 0.022(4) 0.041(4) 0.016(3) 0.003(3) 0.003(3) C174 0.032(4) 0.047(5) 0.052(5) 0.029(4) 0.010(3) 0.011(4) C175 0.049(5) 0.048(5) 0.072(6) 0.042(5) 0.018(4) 0.018(4) C176 0.087(7) 0.033(5) 0.073(7) 0.012(5) -0.001(6) -0.021(5) C181 0.030(4) 0.036(4) 0.035(4) 0.010(3) 0.001(3) 0.006(3) C182 0.029(4) 0.073(6) 0.043(5) -0.005(4) 0.004(3) -0.001(4) C183 0.034(4) 0.064(6) 0.077(7) 0.021(5) -0.001(4) 0.011(4) C184 0.043(5) 0.124(10) 0.043(5) 0.001(6) 0.014(4) 0.007(6) C185 0.040(4) 0.031(4) 0.023(3) 0.002(3) -0.001(3) 0.000(3) C186 0.046(4) 0.040(4) 0.031(4) 0.007(3) -0.010(3) 0.010(4) C187 0.047(5) 0.030(4) 0.048(5) -0.005(3) -0.022(4) 0.011(4) C188 0.050(5) 0.040(5) 0.068(6) -0.006(4) -0.008(4) 0.015(4) C189 0.038(4) 0.032(4) 0.032(4) 0.016(3) 0.004(3) 0.006(3) C190 0.049(5) 0.037(5) 0.045(5) 0.015(4) 0.014(4) 0.000(4) C191 0.057(6) 0.043(6) 0.134(10) 0.030(6) -0.002(6) -0.014(5) C192 0.085(8) 0.061(7) 0.130(11) 0.062(7) -0.004(7) 0.006(6) C193 0.054(5) 0.046(5) 0.024(4) 0.010(3) -0.013(3) -0.022(4) C194 0.056(5) 0.033(4) 0.047(5) 0.006(4) -0.014(4) 0.003(4) C195 0.114(10) 0.103(9) 0.039(6) 0.020(6) -0.014(6) -0.058(8) C196 0.132(11) 0.058(7) 0.239(18) -0.062(9) -0.152(12) 0.045(8) C197 0.027(3) 0.026(4) 0.023(3) 0.009(3) -0.005(3) 0.001(3) C198 0.062(7) 0.200(14) 0.179(13) 0.175(13) 0.060(8) 0.074(8) C199 0.023(4) 0.152(11) 0.101(8) 0.085(8) 0.003(5) 0.018(6) C200 0.060(6) 0.138(11) 0.114(9) 0.109(9) 0.039(6) 0.051(7) C201 0.020(3) 0.028(4) 0.021(3) 0.005(3) 0.001(2) 0.002(3) C202 0.017(3) 0.041(4) 0.030(4) 0.012(3) 0.007(3) 0.009(3) C203 0.018(3) 0.042(5) 0.060(5) 0.015(4) 0.005(3) 0.008(3) C204 0.024(4) 0.038(5) 0.107(8) -0.008(5) 0.001(4) 0.009(4) C205 0.016(3) 0.021(3) 0.012(3) 0.002(2) -0.003(2) -0.002(2) C206 0.014(3) 0.019(3) 0.024(3) 0.009(2) -0.005(2) 0.000(2) C207 0.020(3) 0.046(4) 0.029(4) 0.006(3) -0.007(3) 0.002(3) C208 0.024(3) 0.028(4) 0.038(4) 0.007(3) -0.003(3) 0.010(3) C209 0.022(3) 0.026(4) 0.033(4) -0.007(3) 0.004(3) 0.012(3) C210 0.048(6) 0.059(6) 0.100(8) -0.026(6) -0.003(5) 0.007(5) C211 0.093(9) 0.059(7) 0.140(12) -0.043(7) 0.001(8) 0.018(7) C212 0.039(5) 0.046(6) 0.099(8) -0.007(5) 0.000(5) -0.025(4) C213 0.022(3) 0.022(3) 0.029(3) 0.008(3) 0.000(3) 0.001(3) C214 0.032(4) 0.020(3) 0.045(4) 0.011(3) 0.002(3) 0.005(3) C215 0.064(6) 0.023(4) 0.056(5) 0.003(4) -0.003(4) -0.019(4) C216 0.046(5) 0.039(5) 0.065(6) 0.030(4) -0.002(4) 0.000(4) C217 0.023(3) 0.022(3) 0.019(3) -0.006(2) -0.005(2) 0.003(3) C218 0.025(3) 0.023(3) 0.026(3) -0.007(3) -0.003(3) 0.006(3) C219 0.030(4) 0.032(4) 0.040(4) -0.001(3) -0.006(3) -0.010(3) C220 0.054(5) 0.031(4) 0.036(4) -0.013(3) -0.026(4) 0.001(4) C221 0.012(3) 0.028(3) 0.023(3) 0.006(3) 0.003(2) 0.000(2) C222 0.015(3) 0.024(3) 0.035(4) 0.007(3) 0.000(3) -0.001(3) C223 0.027(4) 0.024(4) 0.052(5) 0.008(3) -0.006(3) -0.009(3) C224 0.023(3) 0.043(4) 0.032(4) 0.005(3) -0.004(3) -0.003(3) C225 0.031(4) 0.049(5) 0.037(4) 0.011(4) 0.007(3) 0.011(4) C226 0.056(7) 0.160(13) 0.088(9) -0.058(8) 0.039(6) -0.081(8) C227 0.149(15) 0.092(11) 0.38(3) -0.118(15) 0.183(18) -0.078(11) C228 0.053(7) 0.216(18) 0.132(12) -0.032(12) 0.049(7) -0.073(9) C229 0.027(3) 0.022(3) 0.027(3) 0.001(3) -0.005(3) 0.005(3) C230 0.078(7) 0.037(5) 0.079(7) 0.001(5) -0.047(6) -0.006(5) C231 0.113(9) 0.046(6) 0.099(9) -0.017(6) -0.075(8) -0.014(6) C232 0.084(8) 0.040(6) 0.166(13) 0.024(7) -0.073(8) -0.012(6) C233 0.025(3) 0.023(3) 0.023(3) 0.010(3) -0.001(3) 0.001(3) C234 0.048(5) 0.056(5) 0.051(5) 0.032(4) 0.009(4) 0.025(4) C235 0.029(4) 0.070(6) 0.053(5) 0.029(5) -0.001(4) 0.013(4) C236 0.043(5) 0.092(7) 0.067(6) 0.061(6) 0.020(4) 0.036(5) C237 0.053(5) 0.029(4) 0.036(4) 0.018(3) 0.014(3) 0.010(3) C238 0.069(6) 0.021(4) 0.066(6) 0.021(4) 0.029(5) -0.004(4) C239 0.098(8) 0.036(5) 0.097(9) 0.000(5) 0.046(7) -0.029(5) C240 0.124(10) 0.040(6) 0.124(10) 0.061(6) 0.065(8) 0.025(6) C241 0.026(3) 0.017(3) 0.036(4) -0.004(3) 0.002(3) 0.001(3) C242 0.025(3) 0.020(3) 0.038(4) -0.001(3) 0.001(3) 0.004(3) C243 0.042(5) 0.042(5) 0.048(5) -0.024(4) 0.000(4) 0.003(4) C244 0.039(4) 0.025(4) 0.055(5) -0.001(3) -0.017(4) -0.008(3) C245 0.041(4) 0.025(4) 0.015(3) 0.000(3) -0.009(3) 0.003(3) C246 0.044(4) 0.045(5) 0.024(4) 0.008(3) -0.007(3) 0.012(4) C247 0.068(6) 0.043(5) 0.065(6) 0.011(4) -0.033(5) 0.014(5) C248 0.045(5) 0.062(6) 0.043(5) 0.022(4) -0.016(4) 0.004(4) C249 0.021(3) 0.021(3) 0.027(3) 0.002(3) 0.003(3) 0.002(3) C250 0.030(4) 0.036(4) 0.045(4) 0.012(3) 0.011(3) 0.009(3) C251 0.030(4) 0.042(5) 0.086(7) 0.009(5) 0.013(4) 0.008(4) C252 0.034(5) 0.034(5) 0.177(12) 0.029(6) 0.006(6) 0.012(4) O1 0.032(2) 0.042(3) 0.014(2) 0.0009(19) -0.0031(18) 0.010(2) O2 0.017(2) 0.021(2) 0.031(2) 0.0013(19) 0.0000(18) -0.0015(18) O3 0.026(2) 0.031(3) 0.032(3) -0.006(2) 0.001(2) 0.007(2) O4 0.033(3) 0.038(3) 0.019(2) 0.005(2) 0.0029(19) 0.014(2) O5 0.026(2) 0.053(3) 0.026(3) 0.014(2) 0.0024(19) 0.014(2) O6 0.027(3) 0.042(3) 0.032(3) -0.007(2) 0.007(2) -0.015(2) O7 0.016(2) 0.031(3) 0.021(2) 0.0040(19) -0.0037(16) -0.0032(18) O8 0.032(2) 0.021(2) 0.027(2) 0.0087(19) 0.0027(19) 0.0031(19) O9 0.023(2) 0.029(3) 0.021(2) -0.0001(19) 0.0029(18) -0.0017(19) O10 0.019(2) 0.029(3) 0.034(3) -0.005(2) -0.0015(19) -0.0034(19) O11 0.018(2) 0.024(2) 0.025(2) 0.0035(18) 0.0009(17) -0.0027(18) O12 0.027(2) 0.012(2) 0.024(2) 0.0045(17) -0.0019(18) 0.0044(17) O13 0.015(2) 0.040(3) 0.034(3) 0.001(2) -0.0037(19) 0.007(2) O14 0.025(2) 0.018(2) 0.029(2) -0.0014(18) -0.0004(18) 0.0017(18) O15 0.025(2) 0.023(2) 0.026(2) 0.0115(19) -0.0017(18) 0.0044(19) O16 0.028(2) 0.032(3) 0.027(2) 0.003(2) -0.0004(19) 0.004(2) O17 0.038(3) 0.027(3) 0.018(2) 0.0059(19) -0.0053(19) -0.002(2) O18 0.052(3) 0.027(3) 0.026(3) -0.002(2) 0.005(2) -0.003(2) O19 0.019(2) 0.039(3) 0.039(3) 0.013(2) 0.0041(19) 0.007(2) O20 0.041(3) 0.023(2) 0.020(2) 0.0007(18) 0.000(2) 0.004(2) O21 0.033(3) 0.041(3) 0.029(3) 0.007(2) -0.002(2) -0.002(2) O22 0.042(3) 0.030(3) 0.030(3) 0.006(2) 0.005(2) 0.007(2) O23 0.044(3) 0.027(3) 0.043(3) 0.003(2) 0.008(2) 0.010(2) O24 0.041(3) 0.030(3) 0.036(3) -0.005(2) 0.003(2) 0.000(2) O25 0.026(2) 0.018(2) 0.029(2) 0.0005(18) 0.0008(18) 0.0002(18) O26 0.026(2) 0.024(2) 0.019(2) -0.0009(18) 0.0010(17) 0.0009(19) O27 0.023(2) 0.019(2) 0.017(2) 0.0051(17) -0.0023(16) 0.0040(17) O28 0.025(2) 0.022(2) 0.023(2) 0.0053(18) -0.0051(18) 0.0030(18) O29 0.035(3) 0.012(2) 0.029(2) 0.0019(18) 0.0034(19) 0.0054(19) O30 0.021(2) 0.034(3) 0.028(2) 0.010(2) 0.0046(18) 0.002(2) O31 0.028(2) 0.017(2) 0.019(2) 0.0032(17) -0.0042(17) -0.0001(18) O32 0.031(2) 0.018(2) 0.026(2) 0.0038(18) 0.0045(19) 0.0048(19) O33 0.025(2) 0.017(2) 0.022(2) 0.0087(17) 0.0021(17) -0.0004(18) O34 0.026(2) 0.028(3) 0.026(2) 0.0077(19) 0.0082(18) 0.0056(19) O35 0.034(3) 0.013(2) 0.032(3) -0.0054(18) 0.013(2) -0.0056(19) O36 0.038(3) 0.029(3) 0.023(2) 0.0033(19) 0.004(2) 0.020(2) O37 0.019(2) 0.019(2) 0.027(2) -0.0022(18) -0.0021(17) 0.0029(18) O38 0.022(2) 0.017(2) 0.025(2) 0.0003(17) 0.0017(17) -0.0008(17) O39 0.0144(19) 0.026(2) 0.016(2) 0.0028(17) -0.0012(16) 0.0036(17) O40 0.018(2) 0.021(2) 0.022(2) 0.0016(18) -0.0006(17) 0.0001(17) O41 0.023(2) 0.011(2) 0.025(2) -0.0020(17) 0.0042(17) -0.0011(17) O42 0.021(2) 0.015(2) 0.0123(19) 0.0012(15) -0.0014(15) -0.0008(16) O43 0.019(2) 0.021(2) 0.016(2) -0.0019(17) -0.0005(16) -0.0022(17) O44 0.022(2) 0.019(2) 0.016(2) 0.0006(16) -0.0015(16) 0.0038(17) O45 0.018(2) 0.017(2) 0.022(2) 0.0047(17) 0.0020(16) -0.0003(17) O46 0.019(2) 0.017(2) 0.026(2) 0.0046(17) 0.0010(17) 0.0037(17) O47 0.0109(17) 0.0052(17) 0.024(2) -0.0058(15) -0.0004(15) -0.0054(14) O48 0.0147(19) 0.017(2) 0.017(2) 0.0013(16) -0.0027(15) 0.0031(16) Si1 0.0134(7) 0.0192(9) 0.0230(9) 0.0018(7) 0.0009(6) 0.0004(6) Si2 0.0142(8) 0.0187(9) 0.0280(9) 0.0014(7) -0.0001(7) 0.0007(7) Si3 0.0190(8) 0.0230(9) 0.0283(10) -0.0096(7) 0.0010(7) -0.0025(7) Si4 0.0136(8) 0.0310(10) 0.0188(8) 0.0023(7) -0.0006(6) 0.0026(7) Si5 0.0206(8) 0.0340(10) 0.0156(8) 0.0084(7) -0.0007(6) 0.0074(8) Si6 0.0153(8) 0.0296(10) 0.0185(8) -0.0029(7) -0.0033(6) -0.0013(7) Si7 0.0135(7) 0.0196(9) 0.0179(8) 0.0040(6) -0.0025(6) 0.0021(6) Si8 0.0188(8) 0.0217(9) 0.0292(10) 0.0072(7) 0.0017(7) 0.0024(7) Si9 0.0267(9) 0.0310(11) 0.0266(10) 0.0076(8) 0.0041(8) 0.0035(8) Si10 0.0330(10) 0.0253(10) 0.0246(10) 0.0001(8) 0.0048(8) -0.0014(8) Si11 0.0251(9) 0.0195(9) 0.0216(9) 0.0041(7) 0.0013(7) 0.0035(7) Si12 0.0224(8) 0.0180(9) 0.0190(8) 0.0031(7) -0.0032(7) 0.0000(7) Si13 0.0315(10) 0.0270(10) 0.0191(9) 0.0047(7) -0.0030(7) -0.0006(8) Si14 0.0325(10) 0.0267(10) 0.0188(9) 0.0079(7) -0.0001(7) 0.0041(8) Si15 0.0154(7) 0.0170(8) 0.0123(7) 0.0026(6) -0.0016(6) 0.0017(6) Si16 0.0130(7) 0.0171(8) 0.0141(8) 0.0016(6) 0.0008(6) 0.0021(6) Si17 0.0157(8) 0.0170(8) 0.0190(8) -0.0032(6) 0.0001(6) 0.0019(6) Si18 0.0151(7) 0.0190(9) 0.0155(8) -0.0022(6) -0.0027(6) 0.0007(6) Si19 0.0124(7) 0.0127(8) 0.0139(7) 0.0027(6) -0.0007(6) 0.0008(6) Si20 0.0135(7) 0.0108(8) 0.0211(8) 0.0020(6) -0.0003(6) 0.0001(6) Si21 0.0118(7) 0.0158(8) 0.0185(8) 0.0001(6) 0.0002(6) 0.0008(6) Si22 0.0249(9) 0.0216(9) 0.0280(10) 0.0058(7) 0.0093(7) 0.0045(7) Si23 0.0256(9) 0.0177(9) 0.0268(9) 0.0096(7) 0.0047(7) 0.0031(7) Si24 0.0191(8) 0.0138(8) 0.0220(9) -0.0010(7) 0.0020(7) 0.0013(7) Si25 0.0181(8) 0.0179(9) 0.0235(9) 0.0028(7) 0.0008(7) 0.0013(7) Si26 0.0178(8) 0.0183(8) 0.0154(8) 0.0021(6) -0.0012(6) 0.0010(7) Si27 0.0216(8) 0.0166(8) 0.0157(8) 0.0032(6) -0.0015(6) 0.0018(7) Si28 0.0259(9) 0.0199(9) 0.0154(8) 0.0044(7) 0.0003(7) 0.0066(7) Ta1 0.01839(12) 0.01786(13) 0.01644(12) 0.00227(9) -0.00159(9) 0.00407(10) Ta2 0.02182(13) 0.01821(13) 0.02063(13) 0.00361(10) 0.00067(10) 0.00351(10) Ta3 0.01453(11) 0.01210(12) 0.01526(11) -0.00017(9) -0.00046(8) 0.00222(9) Ta4 0.03383(15) 0.02035(14) 0.01802(13) 0.00105(10) 0.00555(11) 0.01032(11) F1 0.0275(19) 0.036(2) 0.0162(18) -0.0025(16) -0.0023(15) 0.0002(17) F2 0.028(2) 0.046(2) 0.0204(19) 0.0045(17) 0.0070(15) 0.0024(18) F3 0.025(2) 0.046(3) 0.033(2) 0.0034(19) -0.0032(16) -0.0116(18) F4 0.036(2) 0.046(3) 0.027(2) 0.0010(19) -0.0061(17) -0.0138(19) F5 0.037(2) 0.041(2) 0.0148(18) -0.0013(16) -0.0006(15) -0.0085(18) F6 0.0282(19) 0.028(2) 0.0169(17) 0.0077(15) 0.0007(14) 0.0051(16) F7 0.037(2) 0.027(2) 0.037(2) 0.0150(17) -0.0077(17) -0.0001(17) F8 0.054(3) 0.025(2) 0.056(3) 0.001(2) 0.005(2) 0.018(2) F9 0.056(3) 0.032(2) 0.038(2) -0.0103(19) 0.018(2) 0.008(2) F10 0.046(2) 0.027(2) 0.0199(19) 0.0012(16) 0.0052(17) 0.0025(18) F11 0.025(2) 0.030(2) 0.039(2) 0.0045(18) 0.0070(17) 0.0003(17) F12 0.062(3) 0.040(3) 0.031(2) -0.0031(19) 0.018(2) -0.019(2) F13 0.105(4) 0.057(3) 0.031(2) 0.031(2) -0.024(3) -0.040(3) F14 0.074(4) 0.066(4) 0.073(4) 0.044(3) -0.045(3) -0.006(3) F15 0.030(2) 0.047(3) 0.048(3) 0.020(2) -0.0148(19) 0.0037(19) F16 0.0202(18) 0.024(2) 0.032(2) 0.0043(16) -0.0061(15) 0.0026(15) F17 0.029(2) 0.039(2) 0.040(2) 0.0075(19) -0.0130(18) -0.0033(18) F18 0.043(2) 0.040(3) 0.032(2) -0.0113(19) -0.0038(19) -0.012(2) F19 0.036(2) 0.026(2) 0.052(3) -0.0106(19) 0.0055(19) 0.0017(18) F20 0.0243(19) 0.027(2) 0.040(2) -0.0009(17) -0.0095(16) 0.0080(16) F21 0.038(2) 0.053(3) 0.044(3) -0.003(2) -0.002(2) 0.000(2) F22 0.038(3) 0.059(3) 0.090(4) -0.030(3) 0.002(3) -0.001(2) F23 0.056(3) 0.037(3) 0.144(6) -0.014(3) -0.024(3) 0.014(3) F24 0.077(4) 0.036(3) 0.105(5) 0.024(3) -0.042(3) 0.000(3) F25 0.067(3) 0.038(3) 0.049(3) 0.016(2) -0.025(2) -0.002(2) F26 0.035(2) 0.037(2) 0.0193(19) 0.0035(16) -0.0014(16) -0.0015(18) F27 0.042(2) 0.033(2) 0.027(2) 0.0007(17) -0.0068(17) -0.0117(18) F28 0.051(3) 0.043(3) 0.037(2) 0.002(2) 0.010(2) -0.017(2) F29 0.068(3) 0.058(3) 0.022(2) 0.008(2) 0.011(2) -0.009(2) F30 0.072(3) 0.050(3) 0.020(2) 0.0070(19) -0.013(2) -0.011(2) F31 0.052(3) 0.039(3) 0.083(4) 0.012(3) -0.043(3) 0.001(2) F32 0.085(4) 0.052(3) 0.142(6) 0.001(4) -0.093(4) 0.003(3) F33 0.124(5) 0.054(4) 0.109(5) -0.025(3) -0.087(4) 0.006(4) F34 0.092(4) 0.054(3) 0.056(3) -0.022(3) -0.025(3) 0.001(3) F35 0.045(3) 0.043(3) 0.033(2) -0.0067(19) -0.0122(19) -0.001(2) F36 0.028(2) 0.036(2) 0.027(2) 0.0084(17) -0.0031(16) 0.0007(17) F37 0.037(2) 0.034(2) 0.041(2) 0.0109(19) -0.0063(18) 0.0089(19) F38 0.057(3) 0.033(2) 0.046(3) 0.018(2) -0.001(2) -0.006(2) F39 0.032(2) 0.065(3) 0.048(3) 0.013(2) 0.003(2) -0.013(2) F40 0.028(2) 0.055(3) 0.054(3) 0.015(2) -0.0085(19) 0.005(2) F41 0.0262(19) 0.032(2) 0.0142(17) -0.0026(15) -0.0038(14) -0.0069(16) F42 0.032(2) 0.048(3) 0.0185(19) 0.0013(17) 0.0067(16) -0.0082(19) F43 0.025(2) 0.046(3) 0.030(2) 0.0080(18) 0.0027(16) -0.0109(18) F44 0.0245(19) 0.034(2) 0.0236(19) -0.0011(16) -0.0037(15) -0.0123(16) F45 0.0267(19) 0.032(2) 0.0140(17) 0.0007(15) 0.0025(14) -0.0010(16) F46 0.031(2) 0.026(2) 0.0214(19) 0.0051(15) -0.0002(15) 0.0019(16) F47 0.045(2) 0.031(2) 0.049(3) 0.024(2) -0.005(2) 0.0098(19) F48 0.040(2) 0.028(2) 0.066(3) 0.013(2) 0.008(2) 0.0141(19) F49 0.027(2) 0.036(2) 0.040(2) -0.0053(18) 0.0071(17) 0.0061(18) F50 0.0292(19) 0.025(2) 0.0191(18) 0.0005(15) 0.0026(15) 0.0019(16) F51 0.0160(17) 0.031(2) 0.031(2) 0.0065(16) 0.0007(15) -0.0017(15) F52 0.046(2) 0.025(2) 0.032(2) 0.0016(17) 0.0177(18) -0.0085(18) F53 0.074(3) 0.033(2) 0.027(2) 0.0172(18) -0.005(2) -0.012(2) F54 0.041(2) 0.041(3) 0.044(3) 0.023(2) -0.0199(19) 0.0016(19) F55 0.0183(17) 0.032(2) 0.032(2) 0.0101(17) -0.0009(15) 0.0056(16) F56 0.0209(18) 0.029(2) 0.032(2) 0.0045(16) -0.0044(15) 0.0025(16) F57 0.029(2) 0.050(3) 0.034(2) 0.003(2) -0.0165(17) -0.0115(19) F58 0.054(3) 0.040(3) 0.031(2) -0.0101(19) -0.009(2) -0.017(2) F59 0.049(3) 0.024(2) 0.038(2) -0.0106(18) 0.0001(19) 0.0018(19) F60 0.029(2) 0.023(2) 0.029(2) -0.0023(16) -0.0042(16) 0.0050(16) F61 0.030(2) 0.028(2) 0.0201(18) 0.0081(15) -0.0030(15) 0.0018(16) F62 0.038(2) 0.023(2) 0.046(2) 0.0109(18) -0.0109(19) -0.0023(17) F63 0.039(2) 0.030(2) 0.072(3) -0.003(2) 0.003(2) 0.012(2) F64 0.029(2) 0.059(3) 0.037(2) -0.007(2) 0.0101(18) 0.003(2) F65 0.030(2) 0.051(3) 0.0180(19) 0.0083(17) 0.0037(15) 0.0048(18) F66 0.0163(17) 0.039(2) 0.035(2) 0.0188(18) -0.0015(15) 0.0003(16) F67 0.0202(19) 0.041(2) 0.040(2) 0.0148(19) 0.0060(16) -0.0096(17) F68 0.037(2) 0.031(2) 0.046(2) 0.0236(19) 0.0015(19) -0.0049(18) F69 0.029(2) 0.036(2) 0.041(2) 0.0204(19) 0.0005(17) 0.0120(18) F70 0.0168(17) 0.036(2) 0.035(2) 0.0181(17) 0.0049(15) 0.0047(16) F71 0.0264(19) 0.032(2) 0.0187(18) 0.0062(15) -0.0012(15) -0.0040(16) F72 0.038(2) 0.032(2) 0.0191(19) 0.0049(16) 0.0111(16) -0.0064(17) F73 0.027(2) 0.037(2) 0.032(2) 0.0034(18) 0.0063(16) -0.0086(17) F74 0.028(2) 0.032(2) 0.027(2) 0.0052(17) -0.0054(16) -0.0049(17) F75 0.0250(19) 0.038(2) 0.0204(19) 0.0094(16) 0.0025(15) -0.0009(16) F76 0.0229(19) 0.039(2) 0.041(2) 0.0077(19) 0.0033(17) 0.0072(17) F77 0.040(2) 0.036(3) 0.060(3) -0.008(2) 0.006(2) 0.003(2) F78 0.038(2) 0.047(3) 0.051(3) -0.006(2) -0.008(2) -0.016(2) F79 0.025(2) 0.041(3) 0.049(3) 0.007(2) -0.0154(18) -0.0078(18) F80 0.0233(19) 0.030(2) 0.041(2) 0.0104(18) -0.0024(17) 0.0066(17) B1 0.024(3) 0.020(4) 0.013(3) 0.002(3) -0.001(3) 0.002(3) B2 0.047(5) 0.023(4) 0.024(4) 0.005(3) -0.011(3) 0.000(4) B3 0.019(3) 0.015(3) 0.016(3) 0.005(3) 0.000(2) -0.002(3) B4 0.016(3) 0.032(4) 0.021(4) 0.013(3) 0.002(3) 0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.385(9) . ? C1 C6 1.396(8) . ? C1 B1 1.651(9) . ? C2 C3 1.355(9) . ? C2 F20 1.359(7) . ? C3 F19 1.345(7) . ? C3 C4 1.397(9) . ? C4 F18 1.338(7) . ? C4 C5 1.370(9) . ? C5 F17 1.345(7) . ? C5 C6 1.377(9) . ? C6 F16 1.336(7) . ? C7 C12 1.379(9) . ? C7 C8 1.384(9) . ? C7 B1 1.645(8) . ? C8 F15 1.355(8) . ? C8 C9 1.373(9) . ? C9 F14 1.352(8) . ? C9 C10 1.375(12) . ? C10 F13 1.332(7) . ? C10 C11 1.390(11) . ? C11 F12 1.337(8) . ? C11 C12 1.391(9) . ? C12 F11 1.350(7) . ? C13 C18 1.390(9) . ? C13 C14 1.402(8) . ? C13 B1 1.658(9) . ? C14 F6 1.353(7) . ? C14 C15 1.378(9) . ? C15 C16 1.358(9) . ? C15 F7 1.366(7) . ? C16 F8 1.338(7) . ? C16 C17 1.371(9) . ? C17 F9 1.353(8) . ? C17 C18 1.390(9) . ? C18 F10 1.354(7) . ? C19 C20 1.378(8) . ? C19 C24 1.395(9) . ? C19 B1 1.682(9) . ? C20 F1 1.365(7) . ? C20 C21 1.379(9) . ? C21 F2 1.359(7) . ? C21 C22 1.373(9) . ? C22 F3 1.340(7) . ? C22 C23 1.389(9) . ? C23 F4 1.344(7) . ? C23 C24 1.380(9) . ? C24 F5 1.364(7) . ? C25 C26 1.384(11) . ? C25 C30 1.401(10) . ? C25 B2 1.646(11) . ? C26 C27 1.371(11) . ? C26 F21 1.375(9) . ? C27 F22 1.342(10) . ? C27 C28 1.387(13) . ? C28 C29 1.364(13) . ? C28 F23 1.381(9) . ? C29 F24 1.349(9) . ? C29 C30 1.369(11) . ? C30 F25 1.348(10) . ? C31 C32 1.391(9) . ? C31 C36 1.402(9) . ? C31 B2 1.650(11) . ? C32 F26 1.359(7) . ? C32 C33 1.380(9) . ? C33 F27 1.346(7) . ? C33 C34 1.378(9) . ? C34 F28 1.346(8) . ? C34 C35 1.368(10) . ? C35 F29 1.348(7) . ? C35 C36 1.380(11) . ? C36 F30 1.362(8) . ? C37 C38 1.382(11) . ? C37 C42 1.398(11) . ? C37 B2 1.668(11) . ? C38 F31 1.356(10) . ? C38 C39 1.395(12) . ? C39 F32 1.358(10) . ? C39 C40 1.369(14) . ? C40 F33 1.351(9) . ? C40 C41 1.372(13) . ? C41 F34 1.326(10) . ? C41 C42 1.391(11) . ? C42 F35 1.359(8) . ? C43 C48 1.384(8) . ? C43 C44 1.395(9) . ? C43 B2 1.652(9) . ? C44 F40 1.347(7) . ? C44 C45 1.390(10) . ? C45 F39 1.327(8) . ? C45 C46 1.378(10) . ? C46 F38 1.342(7) . ? C46 C47 1.371(10) . ? C47 F37 1.344(7) . ? C47 C48 1.393(9) . ? C48 F36 1.351(7) . ? C49 C50 1.386(9) . ? C49 C54 1.408(8) . ? C49 B3 1.642(8) . ? C50 F50 1.363(7) . ? C50 C51 1.377(8) . ? C51 F49 1.358(7) . ? C51 C52 1.376(9) . ? C52 F48 1.334(7) . ? C52 C53 1.385(10) . ? C53 F47 1.350(7) . ? C53 C54 1.356(9) . ? C54 F46 1.362(7) . ? C55 C60 1.377(8) . ? C55 C56 1.386(8) . ? C55 B3 1.661(9) . ? C56 F45 1.369(6) . ? C56 C57 1.379(8) . ? C57 F44 1.348(7) . ? C57 C58 1.379(8) . ? C58 F43 1.333(7) . ? C58 C59 1.376(9) . ? C59 F42 1.363(7) . ? C59 C60 1.391(8) . ? C60 F41 1.364(7) . ? C61 C66 1.383(8) . ? C61 C62 1.389(8) . ? C61 B3 1.668(8) . ? C62 F51 1.358(7) . ? C62 C63 1.379(8) . ? C63 F52 1.345(7) . ? C63 C64 1.364(9) . ? C64 F53 1.336(7) . ? C64 C65 1.376(10) . ? C65 F54 1.344(7) . ? C65 C66 1.379(8) . ? C66 F55 1.362(7) . ? C67 C72 1.389(8) . ? C67 C68 1.403(8) . ? C67 B3 1.643(9) . ? C68 F56 1.352(7) . ? C68 C69 1.384(9) . ? C69 F57 1.354(7) . ? C69 C70 1.362(10) . ? C70 F58 1.341(7) . ? C70 C71 1.393(9) . ? C71 F59 1.341(8) . ? C71 C72 1.366(9) . ? C72 F60 1.356(7) . ? C73 C74 1.386(8) . ? C73 C78 1.391(9) . ? C73 B4 1.663(10) . ? C74 F80 1.344(7) . ? C74 C75 1.374(9) . ? C75 C76 1.351(10) . ? C75 F79 1.358(7) . ? C76 F78 1.354(8) . ? C76 C77 1.375(9) . ? C77 F77 1.364(8) . ? C77 C78 1.373(10) . ? C78 F76 1.341(7) . ? C79 C84 1.386(9) . ? C79 C80 1.387(8) . ? C79 B4 1.658(9) . ? C80 F71 1.351(7) . ? C80 C81 1.372(8) . ? C81 F72 1.360(7) . ? C81 C82 1.389(9) . ? C82 F73 1.333(7) . ? C82 C83 1.383(8) . ? C83 F74 1.354(7) . ? C83 C84 1.384(8) . ? C84 F75 1.355(7) . ? C85 C90 1.379(8) . ? C85 C86 1.383(8) . ? C85 B4 1.661(9) . ? C86 F70 1.353(7) . ? C86 C87 1.396(8) . ? C87 F69 1.347(7) . ? C87 C88 1.371(9) . ? C88 C89 1.354(9) . ? C88 F68 1.355(7) . ? C89 F67 1.357(7) . ? C89 C90 1.385(8) . ? C90 F66 1.358(7) . ? C91 C92 1.392(9) . ? C91 C96 1.395(8) . ? C91 B4 1.638(9) . ? C92 F65 1.347(7) . ? C92 C93 1.399(9) . ? C93 F64 1.342(7) . ? C93 C94 1.370(10) . ? C94 F63 1.351(8) . ? C94 C95 1.370(10) . ? C95 F62 1.350(7) . ? C95 C96 1.365(9) . ? C96 F61 1.369(7) . ? C97 C98 1.410(9) . ? C97 C101 1.429(9) . ? C97 C102 1.508(8) . ? C97 Ta1 2.409(6) . ? C98 C99 1.424(8) . ? C98 C103 1.492(9) . ? C98 Ta1 2.430(6) . ? C99 C100 1.419(9) . ? C99 C104 1.503(9) . ? C99 Ta1 2.438(6) . ? C100 C101 1.438(8) . ? C100 C105 1.495(9) . ? C100 Ta1 2.432(6) . ? C101 C106 1.515(9) . ? C101 Ta1 2.404(6) . ? C102 H10J 0.9800 . ? C102 H10K 0.9800 . ? C102 H10L 0.9800 . ? C103 H10M 0.9800 . ? C103 H10N 0.9800 . ? C103 H10O 0.9800 . ? C104 H10A 0.9800 . ? C104 H10B 0.9800 . ? C104 H10C 0.9800 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C105 H10I 0.9800 . ? C106 H10D 0.9800 . ? C106 H10E 0.9800 . ? C106 H10F 0.9800 . ? C107 C108 1.430(9) . ? C107 C111 1.441(8) . ? C107 C112 1.468(9) . ? C107 Ta2 2.394(6) . ? C108 C109 1.421(9) . ? C108 C113 1.491(8) . ? C108 Ta2 2.434(6) . ? C109 C110 1.435(8) . ? C109 C114 1.497(9) . ? C109 Ta2 2.437(6) . ? C110 C111 1.409(9) . ? C110 C115 1.506(9) . ? C110 Ta2 2.421(6) . ? C111 C116 1.523(8) . ? C111 Ta2 2.412(6) . ? C112 H11G 0.9800 . ? C112 H11H 0.9800 . ? C112 H11I 0.9800 . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? C114 H11A 0.9800 . ? C114 H11B 0.9800 . ? C114 H11C 0.9800 . ? C115 H11J 0.9800 . ? C115 H11K 0.9800 . ? C115 H11L 0.9800 . ? C116 H11M 0.9800 . ? C116 H11N 0.9800 . ? C116 H11O 0.9800 . ? C117 C118 1.430(8) . ? C117 C121 1.435(8) . ? C117 C122 1.483(8) . ? C117 Ta3 2.435(6) . ? C118 C119 1.422(8) . ? C118 C123 1.495(8) . ? C118 Ta3 2.425(6) . ? C119 C120 1.430(8) . ? C119 C124 1.504(8) . ? C119 Ta3 2.413(6) . ? C120 C121 1.428(9) . ? C120 C125 1.492(8) . ? C120 Ta3 2.418(6) . ? C121 C126 1.510(8) . ? C121 Ta3 2.429(6) . ? C122 H12M 0.9800 . ? C122 H12N 0.9800 . ? C122 H12O 0.9800 . ? C123 H12J 0.9800 . ? C123 H12K 0.9800 . ? C123 H12L 0.9800 . ? C124 H12D 0.9800 . ? C124 H12E 0.9800 . ? C124 H12F 0.9800 . ? C125 H12G 0.9800 . ? C125 H12H 0.9800 . ? C125 H12I 0.9800 . ? C126 H12A 0.9800 . ? C126 H12B 0.9800 . ? C126 H12C 0.9800 . ? C127 C131 1.398(9) . ? C127 C128 1.445(11) . ? C127 C132 1.495(11) . ? C127 Ta4 2.424(6) . ? C128 C129 1.433(12) . ? C128 C133 1.475(11) . ? C128 Ta4 2.404(7) . ? C129 C130 1.403(11) . ? C129 C134 1.500(11) . ? C129 Ta4 2.428(7) . ? C130 C131 1.408(10) . ? C130 C135 1.521(11) . ? C130 Ta4 2.425(7) . ? C131 C136 1.488(10) . ? C131 Ta4 2.407(6) . ? C132 H13I 0.9800 . ? C132 H13J 0.9800 . ? C132 H13K 0.9800 . ? C133 H13O 0.9800 . ? C133 H13P 0.9800 . ? C133 H13Q 0.9800 . ? C134 H13R 0.9800 . ? C134 H13S 0.9800 . ? C134 H13T 0.9800 . ? C135 H13L 0.9800 . ? C135 H13M 0.9800 . ? C135 H13N 0.9800 . ? C136 H13F 0.9800 . ? C136 H13G 0.9800 . ? C136 H13H 0.9800 . ? C137 C138 1.541(9) . ? C137 Si1 1.838(6) . ? C137 H13A 0.9900 . ? C137 H13B 0.9900 . ? C138 C139 1.525(9) . ? C138 C140 1.535(9) . ? C138 H138 1.0000 . ? C139 H13C 0.9800 . ? C139 H13D 0.9800 . ? C139 H13E 0.9800 . ? C140 H14K 0.9800 . ? C140 H14L 0.9800 . ? C140 H14M 0.9800 . ? C141 C142 1.521(10) . ? C141 Si2 1.833(6) . ? C141 H14I 0.9900 . ? C141 H14J 0.9900 . ? C142 C143 1.529(11) . ? C142 C144 1.542(10) . ? C142 H142 1.0000 . ? C143 H14S 0.9800 . ? C143 H14T 0.9800 . ? C143 H14U 0.9800 . ? C144 H14P 0.9800 . ? C144 H14Q 0.9800 . ? C144 H14R 0.9800 . ? C145 C146 1.544(8) . ? C145 Si7 1.836(6) . ? C145 H14G 0.9900 . ? C145 H14H 0.9900 . ? C146 C147 1.527(9) . ? C146 C148 1.532(8) . ? C146 H146 1.0000 . ? C147 H14D 0.9800 . ? C147 H14E 0.9800 . ? C147 H14F 0.9800 . ? C148 H14A 0.9800 . ? C148 H14B 0.9800 . ? C148 H14C 0.9800 . ? C149 C150 1.591(14) . ? C149 Si3 1.844(7) . ? C149 H14N 0.9900 . ? C149 H14O 0.9900 . ? C150 C151 1.479(14) . ? C150 C152 1.540(13) . ? C150 H150 1.0000 . ? C151 H15K 0.9800 . ? C151 H15L 0.9800 . ? C151 H15M 0.9800 . ? C152 H15N 0.9800 . ? C152 H15O 0.9800 . ? C152 H15P 0.9800 . ? C153 C154 1.543(8) . ? C153 Si4 1.843(6) . ? C153 H15A 0.9900 . ? C153 H15B 0.9900 . ? C154 C156 1.514(10) . ? C154 C155 1.535(10) . ? C154 H154 1.0000 . ? C155 H15H 0.9800 . ? C155 H15I 0.9800 . ? C155 H15J 0.9800 . ? C156 H15E 0.9800 . ? C156 H15F 0.9800 . ? C156 H15G 0.9800 . ? C157 C158 1.477(11) . ? C157 Si5 1.837(6) . ? C157 H15C 0.9900 . ? C157 H15D 0.9900 . ? C158 C159 1.323(14) . ? C158 C160 1.529(11) . ? C158 H158 1.0000 . ? C159 H15Q 0.9800 . ? C159 H15R 0.9800 . ? C159 H15S 0.9800 . ? C160 H16M 0.9800 . ? C160 H16N 0.9800 . ? C160 H16O 0.9800 . ? C161 C162 1.399(13) . ? C161 Si6 1.846(8) . ? C161 H16K 0.9900 . ? C161 H16L 0.9900 . ? C162 C163 1.537(13) . ? C162 C164 1.591(16) . ? C162 H162 1.0000 . ? C163 H16P 0.9800 . ? C163 H16Q 0.9800 . ? C163 H16R 0.9800 . ? C164 H16S 0.9800 . ? C164 H16T 0.9800 . ? C164 H16U 0.9800 . ? C165 C166 1.541(9) . ? C165 Si8 1.842(7) . ? C165 H16I 0.9900 . ? C165 H16J 0.9900 . ? C166 C167 1.498(10) . ? C166 C168 1.538(10) . ? C166 H166 1.0000 . ? C167 H16D 0.9800 . ? C167 H16E 0.9800 . ? C167 H16F 0.9800 . ? C168 H16A 0.9800 . ? C168 H16B 0.9800 . ? C168 H16C 0.9800 . ? C169 C170 1.541(9) . ? C169 Si12 1.845(6) . ? C169 H16G 0.9900 . ? C169 H16H 0.9900 . ? C170 C172 1.530(9) . ? C170 C171 1.531(10) . ? C170 H170 1.0000 . ? C171 H17F 0.9800 . ? C171 H17G 0.9800 . ? C171 H17H 0.9800 . ? C172 H17C 0.9800 . ? C172 H17D 0.9800 . ? C172 H17E 0.9800 . ? C173 C174 1.518(10) . ? C173 Si11 1.855(6) . ? C173 H17A 0.9900 . ? C173 H17B 0.9900 . ? C174 C176 1.534(12) . ? C174 C175 1.539(9) . ? C174 H174 1.0000 . ? C175 H17I 0.9800 . ? C175 H17J 0.9800 . ? C175 H17K 0.9800 . ? C176 H17L 0.9800 . ? C176 H17M 0.9800 . ? C176 H17N 0.9800 . ? C181 C182 1.540(10) . ? C181 Si9 1.834(7) . ? C181 H18A 0.9900 . ? C181 H18B 0.9900 . ? C182 C184 1.515(11) . ? C182 C183 1.515(11) . ? C182 H182 1.0000 . ? C183 H18J 0.9800 . ? C183 H18K 0.9800 . ? C183 H18L 0.9800 . ? C184 H18P 0.9800 . ? C184 H18Q 0.9800 . ? C184 H18R 0.9800 . ? C185 C186 1.506(9) . ? C185 Si10 1.837(7) . ? C185 H18C 0.9900 . ? C185 H18D 0.9900 . ? C186 C188 1.499(11) . ? C186 C187 1.555(11) . ? C186 H186 1.0000 . ? C187 H18E 0.9800 . ? C187 H18F 0.9800 . ? C187 H18G 0.9800 . ? C188 H18M 0.9800 . ? C188 H18N 0.9800 . ? C188 H18O 0.9800 . ? C189 C190 1.510(11) . ? C189 Si14 1.848(6) . ? C189 H18H 0.9900 . ? C189 H18I 0.9900 . ? C190 C191 1.456(12) . ? C190 C192 1.533(11) . ? C190 H190 1.0000 . ? C191 H19H 0.9800 . ? C191 H19I 0.9800 . ? C191 H19J 0.9800 . ? C192 H19K 0.9800 . ? C192 H19L 0.9800 . ? C192 H19M 0.9800 . ? C193 C194 1.491(10) . ? C193 Si13 1.841(7) . ? C193 H19C 0.9900 . ? C193 H19D 0.9900 . ? C194 C196 1.502(12) . ? C194 C195 1.526(13) . ? C194 H194 1.0000 . ? C195 H19Q 0.9800 . ? C195 H19R 0.9800 . ? C195 H19S 0.9800 . ? C196 H19N 0.9800 . ? C196 H19O 0.9800 . ? C196 H19P 0.9800 . ? C197 C198 1.437(10) . ? C197 Si15 1.842(6) . ? C197 H19A 0.9900 . ? C197 H19B 0.9900 . ? C198 C199 1.332(12) . ? C198 C200 1.541(11) . ? C198 H198 1.0000 . ? C199 H19E 0.9800 . ? C199 H19F 0.9800 . ? C199 H19G 0.9800 . ? C200 H20S 0.9800 . ? C200 H20T 0.9800 . ? C200 H20U 0.9800 . ? C201 C202 1.523(8) . ? C201 Si16 1.849(6) . ? C201 H20C 0.9900 . ? C201 H20D 0.9900 . ? C202 C204 1.520(11) . ? C202 C203 1.521(9) . ? C202 H202 1.0000 . ? C203 H20M 0.9800 . ? C203 H20N 0.9800 . ? C203 H20O 0.9800 . ? C204 H20P 0.9800 . ? C204 H20Q 0.9800 . ? C204 H20R 0.9800 . ? C205 C206 1.541(8) . ? C205 Si19 1.842(5) . ? C205 H20A 0.9900 . ? C205 H20B 0.9900 . ? C206 C207 1.521(8) . ? C206 C208 1.530(9) . ? C206 H206 1.0000 . ? C207 H20E 0.9800 . ? C207 H20F 0.9800 . ? C207 H20G 0.9800 . ? C208 H20J 0.9800 . ? C208 H20K 0.9800 . ? C208 H20L 0.9800 . ? C209 C210 1.579(12) . ? C209 Si17 1.845(6) . ? C209 H20H 0.9900 . ? C209 H20I 0.9900 . ? C210 C212 1.425(12) . ? C210 C211 1.520(13) . ? C210 H210 1.0000 . ? C211 H21Q 0.9800 . ? C211 H21R 0.9800 . ? C211 H21S 0.9800 . ? C212 H21N 0.9800 . ? C212 H21O 0.9800 . ? C212 H21P 0.9800 . ? C213 C214 1.525(9) . ? C213 Si20 1.845(6) . ? C213 H21C 0.9900 . ? C213 H21D 0.9900 . ? C214 C215 1.503(10) . ? C214 C216 1.540(9) . ? C214 H214 1.0000 . ? C215 H21H 0.9800 . ? C215 H21I 0.9800 . ? C215 H21J 0.9800 . ? C216 H21K 0.9800 . ? C216 H21L 0.9800 . ? C216 H21M 0.9800 . ? C217 C218 1.544(9) . ? C217 Si18 1.843(6) . ? C217 H21A 0.9900 . ? C217 H21B 0.9900 . ? C218 C220 1.524(9) . ? C218 C219 1.532(9) . ? C218 H218 1.0000 . ? C219 H21E 0.9800 . ? C219 H21F 0.9800 . ? C219 H21G 0.9800 . ? C220 H22A 0.9800 . ? C220 H22B 0.9800 . ? C220 H22C 0.9800 . ? C221 C222 1.537(9) . ? C221 Si21 1.840(6) . ? C221 H22J 0.9900 . ? C221 H22K 0.9900 . ? C222 C224 1.519(8) . ? C222 C223 1.521(9) . ? C222 H222 1.0000 . ? C223 H22G 0.9800 . ? C223 H22H 0.9800 . ? C223 H22I 0.9800 . ? C224 H22D 0.9800 . ? C224 H22E 0.9800 . ? C224 H22F 0.9800 . ? C225 C226 1.463(14) . ? C225 Si22 1.853(7) . ? C225 H22N 0.9900 . ? C225 H22O 0.9900 . ? C226 C227 1.280(16) . ? C226 C228 1.536(13) . ? C226 H226 1.0000 . ? C227 H22S 0.9800 . ? C227 H22T 0.9800 . ? C227 H22U 0.9800 . ? C228 H22P 0.9800 . ? C228 H22Q 0.9800 . ? C228 H22R 0.9800 . ? C229 C230 1.542(11) . ? C229 Si25 1.838(6) . ? C229 H22L 0.9900 . ? C229 H22M 0.9900 . ? C230 C232 1.430(14) . ? C230 C231 1.528(12) . ? C230 H230 1.0000 . ? C231 H23N 0.9800 . ? C231 H23O 0.9800 . ? C231 H23P 0.9800 . ? C232 H23Q 0.9800 . ? C232 H23R 0.9800 . ? C232 H23S 0.9800 . ? C233 C234 1.512(9) . ? C233 Si27 1.844(6) . ? C233 H23A 0.9900 . ? C233 H23B 0.9900 . ? C234 C235 1.471(10) . ? C234 C236 1.531(10) . ? C234 H234 1.0000 . ? C235 H23E 0.9800 . ? C235 H23F 0.9800 . ? C235 H23G 0.9800 . ? C236 H23H 0.9800 . ? C236 H23I 0.9800 . ? C236 H23J 0.9800 . ? C237 C238 1.532(11) . ? C237 Si23 1.832(6) . ? C237 H23C 0.9900 . ? C237 H23D 0.9900 . ? C238 C240 1.539(11) . ? C238 C239 1.543(13) . ? C238 H238 1.0000 . ? C239 H23K 0.9800 . ? C239 H23L 0.9800 . ? C239 H23M 0.9800 . ? C240 H24S 0.9800 . ? C240 H24T 0.9800 . ? C240 H24U 0.9800 . ? C241 C242 1.546(9) . ? C241 Si24 1.835(6) . ? C241 H24A 0.9900 . ? C241 H24B 0.9900 . ? C242 C243 1.530(9) . ? C242 C244 1.534(10) . ? C242 H242 1.0000 . ? C243 H24M 0.9800 . ? C243 H24N 0.9800 . ? C243 H24O 0.9800 . ? C244 H24G 0.9800 . ? C244 H24H 0.9800 . ? C244 H24I 0.9800 . ? C245 C246 1.538(9) . ? C245 Si28 1.835(6) . ? C245 H24E 0.9900 . ? C245 H24F 0.9900 . ? C246 C248 1.497(10) . ? C246 C247 1.543(11) . ? C246 H246 1.0000 . ? C247 H24P 0.9800 . ? C247 H24Q 0.9800 . ? C247 H24R 0.9800 . ? C248 H24J 0.9800 . ? C248 H24K 0.9800 . ? C248 H24L 0.9800 . ? C249 C250 1.527(9) . ? C249 Si26 1.855(6) . ? C249 H24C 0.9900 . ? C249 H24D 0.9900 . ? C250 C251 1.521(10) . ? C250 C252 1.524(12) . ? C250 H250 1.0000 . ? C251 H25A 0.9800 . ? C251 H25B 0.9800 . ? C251 H25C 0.9800 . ? C252 H25D 0.9800 . ? C252 H25E 0.9800 . ? C252 H25F 0.9800 . ? O1 Si1 1.679(5) . ? O1 Ta1 1.855(5) . ? O2 Si1 1.609(4) . ? O2 Si2 1.619(4) . ? O3 Si2 1.623(5) . ? O3 Si3 1.635(5) . ? O4 Si5 1.659(5) . ? O4 Ta1 1.867(4) . ? O5 Si5 1.610(4) . ? O5 Si4 1.615(5) . ? O6 Si4 1.601(5) . ? O6 Si3 1.621(5) . ? O7 Si7 1.616(4) . ? O7 Si4 1.628(4) . ? O8 Si5 1.593(5) . ? O8 Si6 1.622(5) . ? O9 Si1 1.606(4) . ? O9 Si6 1.631(4) . ? O10 Si6 1.606(5) . ? O10 Si3 1.627(5) . ? O11 Si7 1.609(4) . ? O11 Si2 1.611(4) . ? O12 Si7 1.659(4) . ? O12 Ta1 1.843(4) . ? O13 Si8 1.660(4) . ? O13 Ta2 1.852(4) . ? O14 Si12 1.668(5) . ? O14 Ta2 1.858(4) . ? O15 Si12 1.616(4) . ? O15 Si11 1.617(4) . ? O16 Si8 1.607(5) . ? O16 Si11 1.616(5) . ? O17 Si12 1.614(4) . ? O17 Si13 1.619(5) . ? O18 Si11 1.610(5) . ? O18 Si10 1.632(5) . ? O19 Si8 1.622(5) . ? O19 Si9 1.642(5) . ? O20 Si14 1.669(5) . ? O20 Ta2 1.872(4) . ? O21 Si14 1.610(5) . ? O21 Si13 1.618(5) . ? O22 Si14 1.601(5) . ? O22 Si9 1.611(5) . ? O23 Si10 1.624(5) . ? O23 Si9 1.625(5) . ? O24 Si10 1.600(5) . ? O24 Si13 1.608(5) . ? O25 Si24 1.621(4) . ? O25 Si25 1.626(4) . ? O26 Si26 1.604(5) . ? O26 Si24 1.620(5) . ? O27 Si27 1.608(4) . ? O27 Si26 1.626(4) . ? O28 Si27 1.604(5) . ? O28 Si25 1.627(5) . ? O29 Si23 1.630(5) . ? O29 Si24 1.635(4) . ? O30 Si22 1.622(5) . ? O30 Si25 1.628(4) . ? O31 Si28 1.621(4) . ? O31 Si26 1.634(4) . ? O32 Si27 1.670(4) . ? O32 Ta4 1.871(4) . ? O33 Si23 1.614(5) . ? O33 Si28 1.621(4) . ? O34 Si22 1.607(4) . ? O34 Si23 1.620(4) . ? O35 Si22 1.639(5) . ? O35 Ta4 1.864(4) . ? O36 Si28 1.654(4) . ? O36 Ta4 1.850(4) . ? O37 Si18 1.616(4) . ? O37 Si17 1.624(4) . ? O38 Si15 1.611(4) . ? O38 Si18 1.629(4) . ? O39 Si15 1.614(4) . ? O39 Si16 1.620(4) . ? O40 Si16 1.609(4) . ? O40 Si17 1.628(4) . ? O41 Si20 1.621(4) . ? O41 Si17 1.624(4) . ? O42 Si19 1.621(4) . ? O42 Si16 1.635(4) . ? O43 Si21 1.618(4) . ? O43 Si18 1.634(4) . ? O44 Si15 1.663(4) . ? O44 Ta3 1.876(4) . ? O45 Si19 1.601(4) . ? O45 Si20 1.625(4) . ? O46 Si21 1.609(4) . ? O46 Si20 1.621(4) . ? O47 Si21 1.671(4) . ? O47 Ta3 1.847(4) . ? O48 Si19 1.654(4) . ? O48 Ta3 1.859(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 C2 C1 C6 112.9(6) . . ? C2 C1 B1 121.0(5) . . ? C6 C1 B1 125.7(5) . . ? C3 C2 F20 115.9(6) . . ? C3 C2 C1 125.7(6) . . ? F20 C2 C1 118.3(6) . . ? F19 C3 C2 122.4(6) . . ? F19 C3 C4 118.6(6) . . ? C2 C3 C4 119.0(6) . . ? F18 C4 C5 121.5(6) . . ? F18 C4 C3 120.3(6) . . ? C5 C4 C3 118.2(6) . . ? F17 C5 C4 118.8(6) . . ? F17 C5 C6 120.8(6) . . ? C4 C5 C6 120.4(6) . . ? F16 C6 C5 115.7(5) . . ? F16 C6 C1 120.7(6) . . ? C5 C6 C1 123.6(6) . . ? C12 C7 C8 113.2(6) . . ? C12 C7 B1 120.0(5) . . ? C8 C7 B1 126.5(6) . . ? F15 C8 C9 114.7(6) . . ? F15 C8 C7 121.4(6) . . ? C9 C8 C7 123.8(7) . . ? F14 C9 C8 120.8(7) . . ? F14 C9 C10 117.9(6) . . ? C8 C9 C10 121.2(7) . . ? F13 C10 C9 121.2(7) . . ? F13 C10 C11 121.1(8) . . ? C9 C10 C11 117.7(6) . . ? F12 C11 C10 119.0(6) . . ? F12 C11 C12 122.3(7) . . ? C10 C11 C12 118.7(7) . . ? F11 C12 C7 120.3(5) . . ? F11 C12 C11 114.5(6) . . ? C7 C12 C11 125.3(6) . . ? C18 C13 C14 113.6(5) . . ? C18 C13 B1 127.4(5) . . ? C14 C13 B1 118.8(5) . . ? F6 C14 C15 117.5(5) . . ? F6 C14 C13 119.2(5) . . ? C15 C14 C13 123.4(6) . . ? C16 C15 F7 120.0(6) . . ? C16 C15 C14 120.9(6) . . ? F7 C15 C14 119.1(6) . . ? F8 C16 C15 120.5(6) . . ? F8 C16 C17 121.0(6) . . ? C15 C16 C17 118.5(6) . . ? F9 C17 C16 119.6(6) . . ? F9 C17 C18 120.1(6) . . ? C16 C17 C18 120.3(6) . . ? F10 C18 C13 121.3(5) . . ? F10 C18 C17 115.3(6) . . ? C13 C18 C17 123.4(6) . . ? C20 C19 C24 113.0(6) . . ? C20 C19 B1 127.7(5) . . ? C24 C19 B1 118.9(5) . . ? F1 C20 C19 120.8(6) . . ? F1 C20 C21 114.6(5) . . ? C19 C20 C21 124.6(6) . . ? F2 C21 C22 118.6(6) . . ? F2 C21 C20 121.2(6) . . ? C22 C21 C20 120.2(6) . . ? F3 C22 C21 121.5(6) . . ? F3 C22 C23 120.1(6) . . ? C21 C22 C23 118.3(6) . . ? F4 C23 C24 120.8(6) . . ? F4 C23 C22 120.1(6) . . ? C24 C23 C22 119.1(6) . . ? F5 C24 C23 115.4(6) . . ? F5 C24 C19 119.7(6) . . ? C23 C24 C19 124.8(6) . . ? C26 C25 C30 113.5(7) . . ? C26 C25 B2 127.6(6) . . ? C30 C25 B2 118.3(7) . . ? C27 C26 F21 114.5(8) . . ? C27 C26 C25 125.2(8) . . ? F21 C26 C25 120.3(6) . . ? F22 C27 C26 121.3(8) . . ? F22 C27 C28 121.6(8) . . ? C26 C27 C28 117.1(9) . . ? C29 C28 F23 119.9(9) . . ? C29 C28 C27 121.6(8) . . ? F23 C28 C27 118.4(9) . . ? F24 C29 C28 121.1(8) . . ? F24 C29 C30 120.7(10) . . ? C28 C29 C30 118.2(8) . . ? F25 C30 C29 115.7(7) . . ? F25 C30 C25 120.0(7) . . ? C29 C30 C25 124.2(9) . . ? C32 C31 C36 112.5(7) . . ? C32 C31 B2 119.2(6) . . ? C36 C31 B2 127.8(6) . . ? F26 C32 C33 115.3(5) . . ? F26 C32 C31 119.6(6) . . ? C33 C32 C31 125.1(6) . . ? F27 C33 C34 120.4(7) . . ? F27 C33 C32 121.0(6) . . ? C34 C33 C32 118.6(6) . . ? F28 C34 C35 119.2(6) . . ? F28 C34 C33 120.7(6) . . ? C35 C34 C33 120.1(7) . . ? F29 C35 C34 120.1(7) . . ? F29 C35 C36 120.8(7) . . ? C34 C35 C36 119.0(6) . . ? F30 C36 C35 115.3(6) . . ? F30 C36 C31 120.0(7) . . ? C35 C36 C31 124.7(7) . . ? C38 C37 C42 112.7(7) . . ? C38 C37 B2 126.0(7) . . ? C42 C37 B2 119.9(6) . . ? F31 C38 C37 120.2(7) . . ? F31 C38 C39 115.5(8) . . ? C37 C38 C39 124.2(9) . . ? F32 C39 C40 120.3(8) . . ? F32 C39 C38 120.3(9) . . ? C40 C39 C38 119.4(8) . . ? F33 C40 C39 120.2(8) . . ? F33 C40 C41 119.6(9) . . ? C39 C40 C41 120.2(8) . . ? F34 C41 C40 120.9(8) . . ? F34 C41 C42 121.2(8) . . ? C40 C41 C42 117.8(9) . . ? F35 C42 C41 116.1(7) . . ? F35 C42 C37 118.4(6) . . ? C41 C42 C37 125.5(8) . . ? C48 C43 C44 113.4(6) . . ? C48 C43 B2 125.6(6) . . ? C44 C43 B2 120.5(6) . . ? F40 C44 C45 115.4(6) . . ? F40 C44 C43 119.6(6) . . ? C45 C44 C43 125.0(6) . . ? F39 C45 C46 119.8(6) . . ? F39 C45 C44 121.5(6) . . ? C46 C45 C44 118.7(7) . . ? F38 C46 C47 120.7(6) . . ? F38 C46 C45 120.3(7) . . ? C47 C46 C45 119.0(6) . . ? F37 C47 C46 119.5(6) . . ? F37 C47 C48 120.1(6) . . ? C46 C47 C48 120.4(6) . . ? F36 C48 C43 121.9(5) . . ? F36 C48 C47 114.6(5) . . ? C43 C48 C47 123.5(6) . . ? C50 C49 C54 112.3(5) . . ? C50 C49 B3 129.2(5) . . ? C54 C49 B3 118.4(5) . . ? F50 C50 C51 114.6(6) . . ? F50 C50 C49 121.0(5) . . ? C51 C50 C49 124.4(6) . . ? F49 C51 C52 118.9(6) . . ? F49 C51 C50 120.8(6) . . ? C52 C51 C50 120.3(6) . . ? F48 C52 C51 121.5(6) . . ? F48 C52 C53 120.5(6) . . ? C51 C52 C53 118.0(6) . . ? F47 C53 C54 120.3(6) . . ? F47 C53 C52 119.9(6) . . ? C54 C53 C52 119.8(6) . . ? C53 C54 F46 116.4(5) . . ? C53 C54 C49 125.2(6) . . ? F46 C54 C49 118.4(5) . . ? C60 C55 C56 113.6(5) . . ? C60 C55 B3 126.5(5) . . ? C56 C55 B3 119.7(5) . . ? F45 C56 C57 115.4(5) . . ? F45 C56 C55 119.5(5) . . ? C57 C56 C55 125.1(5) . . ? F44 C57 C56 121.2(5) . . ? F44 C57 C58 120.0(5) . . ? C56 C57 C58 118.9(6) . . ? F43 C58 C59 120.5(5) . . ? F43 C58 C57 120.9(6) . . ? C59 C58 C57 118.6(6) . . ? F42 C59 C58 119.5(5) . . ? F42 C59 C60 120.3(6) . . ? C58 C59 C60 120.2(5) . . ? F41 C60 C55 122.5(5) . . ? F41 C60 C59 114.0(5) . . ? C55 C60 C59 123.5(6) . . ? C66 C61 C62 112.5(5) . . ? C66 C61 B3 127.1(5) . . ? C62 C61 B3 120.1(5) . . ? F51 C62 C63 115.6(5) . . ? F51 C62 C61 119.4(5) . . ? C63 C62 C61 125.0(6) . . ? F52 C63 C64 119.5(5) . . ? F52 C63 C62 121.0(6) . . ? C64 C63 C62 119.5(6) . . ? F53 C64 C63 121.2(6) . . ? F53 C64 C65 120.4(6) . . ? C63 C64 C65 118.4(5) . . ? F54 C65 C64 119.5(6) . . ? F54 C65 C66 120.3(6) . . ? C64 C65 C66 120.2(6) . . ? F55 C66 C65 114.9(5) . . ? F55 C66 C61 120.9(5) . . ? C65 C66 C61 124.2(6) . . ? C72 C67 C68 112.5(6) . . ? C72 C67 B3 120.7(5) . . ? C68 C67 B3 126.5(5) . . ? F56 C68 C69 115.5(5) . . ? F56 C68 C67 120.7(6) . . ? C69 C68 C67 123.8(6) . . ? F57 C69 C70 119.5(6) . . ? F57 C69 C68 120.0(6) . . ? C70 C69 C68 120.5(6) . . ? F58 C70 C69 120.8(6) . . ? F58 C70 C71 120.9(6) . . ? C69 C70 C71 118.3(6) . . ? F59 C71 C72 121.7(6) . . ? F59 C71 C70 118.9(6) . . ? C72 C71 C70 119.4(6) . . ? F60 C72 C71 116.2(6) . . ? F60 C72 C67 118.3(6) . . ? C71 C72 C67 125.4(6) . . ? C74 C73 C78 113.9(6) . . ? C74 C73 B4 126.3(6) . . ? C78 C73 B4 119.0(5) . . ? F80 C74 C75 115.4(5) . . ? F80 C74 C73 121.1(6) . . ? C75 C74 C73 123.6(6) . . ? C76 C75 F79 119.1(6) . . ? C76 C75 C74 120.6(6) . . ? F79 C75 C74 120.3(6) . . ? C75 C76 F78 121.7(6) . . ? C75 C76 C77 118.4(7) . . ? F78 C76 C77 119.9(7) . . ? F77 C77 C78 120.4(6) . . ? F77 C77 C76 119.2(7) . . ? C78 C77 C76 120.3(7) . . ? F76 C78 C77 116.3(6) . . ? F76 C78 C73 120.6(6) . . ? C77 C78 C73 123.1(6) . . ? C84 C79 C80 114.1(6) . . ? C84 C79 B4 119.0(5) . . ? C80 C79 B4 126.6(6) . . ? F71 C80 C81 115.1(5) . . ? F71 C80 C79 121.6(5) . . ? C81 C80 C79 123.3(6) . . ? F72 C81 C80 120.8(6) . . ? F72 C81 C82 118.5(5) . . ? C80 C81 C82 120.7(6) . . ? F73 C82 C83 121.4(6) . . ? F73 C82 C81 120.2(5) . . ? C83 C82 C81 118.4(6) . . ? F74 C83 C82 120.0(5) . . ? F74 C83 C84 121.3(5) . . ? C82 C83 C84 118.7(6) . . ? F75 C84 C83 115.4(5) . . ? F75 C84 C79 119.8(5) . . ? C83 C84 C79 124.8(6) . . ? C90 C85 C86 113.7(5) . . ? C90 C85 B4 120.5(5) . . ? C86 C85 B4 125.0(5) . . ? F70 C86 C85 122.3(5) . . ? F70 C86 C87 114.4(5) . . ? C85 C86 C87 123.4(6) . . ? F69 C87 C88 120.6(5) . . ? F69 C87 C86 119.9(5) . . ? C88 C87 C86 119.5(6) . . ? C89 C88 F68 121.1(6) . . ? C89 C88 C87 119.5(6) . . ? F68 C88 C87 119.5(6) . . ? C88 C89 F67 119.9(5) . . ? C88 C89 C90 119.4(6) . . ? F67 C89 C90 120.7(5) . . ? F66 C90 C85 119.7(5) . . ? F66 C90 C89 115.7(5) . . ? C85 C90 C89 124.5(6) . . ? C92 C91 C96 112.7(6) . . ? C92 C91 B4 127.9(5) . . ? C96 C91 B4 119.1(5) . . ? F65 C92 C91 121.1(6) . . ? F65 C92 C93 114.9(6) . . ? C91 C92 C93 124.0(6) . . ? F64 C93 C94 121.3(6) . . ? F64 C93 C92 119.7(6) . . ? C94 C93 C92 119.1(6) . . ? F63 C94 C95 120.8(6) . . ? F63 C94 C93 119.6(7) . . ? C95 C94 C93 119.5(6) . . ? F62 C95 C96 120.5(6) . . ? F62 C95 C94 120.1(6) . . ? C96 C95 C94 119.4(6) . . ? C95 C96 F61 115.8(5) . . ? C95 C96 C91 125.2(6) . . ? F61 C96 C91 119.0(5) . . ? C98 C97 C101 108.1(5) . . ? C98 C97 C102 125.8(6) . . ? C101 C97 C102 126.1(6) . . ? C98 C97 Ta1 73.9(3) . . ? C101 C97 Ta1 72.5(3) . . ? C102 C97 Ta1 121.1(4) . . ? C97 C98 C99 108.7(6) . . ? C97 C98 C103 127.7(6) . . ? C99 C98 C103 123.5(6) . . ? C97 C98 Ta1 72.3(3) . . ? C99 C98 Ta1 73.3(4) . . ? C103 C98 Ta1 122.5(5) . . ? C100 C99 C98 107.8(5) . . ? C100 C99 C104 126.9(6) . . ? C98 C99 C104 125.3(6) . . ? C100 C99 Ta1 72.8(3) . . ? C98 C99 Ta1 72.7(4) . . ? C104 C99 Ta1 121.2(4) . . ? C99 C100 C101 107.9(5) . . ? C99 C100 C105 125.6(6) . . ? C101 C100 C105 126.4(6) . . ? C99 C100 Ta1 73.3(4) . . ? C101 C100 Ta1 71.6(3) . . ? C105 C100 Ta1 122.0(4) . . ? C97 C101 C100 107.4(5) . . ? C97 C101 C106 127.0(6) . . ? C100 C101 C106 125.6(6) . . ? C97 C101 Ta1 72.9(4) . . ? C100 C101 Ta1 73.8(4) . . ? C106 C101 Ta1 117.2(4) . . ? C97 C102 H10J 109.5 . . ? C97 C102 H10K 109.5 . . ? H10J C102 H10K 109.5 . . ? C97 C102 H10L 109.5 . . ? H10J C102 H10L 109.5 . . ? H10K C102 H10L 109.5 . . ? C98 C103 H10M 109.5 . . ? C98 C103 H10N 109.5 . . ? H10M C103 H10N 109.5 . . ? C98 C103 H10O 109.5 . . ? H10M C103 H10O 109.5 . . ? H10N C103 H10O 109.5 . . ? C99 C104 H10A 109.5 . . ? C99 C104 H10B 109.5 . . ? H10A C104 H10B 109.5 . . ? C99 C104 H10C 109.5 . . ? H10A C104 H10C 109.5 . . ? H10B C104 H10C 109.5 . . ? C100 C105 H10G 109.5 . . ? C100 C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C100 C105 H10I 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C101 C106 H10D 109.5 . . ? C101 C106 H10E 109.5 . . ? H10D C106 H10E 109.5 . . ? C101 C106 H10F 109.5 . . ? H10D C106 H10F 109.5 . . ? H10E C106 H10F 109.5 . . ? C108 C107 C111 106.8(5) . . ? C108 C107 C112 126.1(6) . . ? C111 C107 C112 127.1(6) . . ? C108 C107 Ta2 74.3(4) . . ? C111 C107 Ta2 73.2(4) . . ? C112 C107 Ta2 117.4(5) . . ? C109 C108 C107 108.5(5) . . ? C109 C108 C113 125.3(6) . . ? C107 C108 C113 126.1(6) . . ? C109 C108 Ta2 73.2(3) . . ? C107 C108 Ta2 71.3(3) . . ? C113 C108 Ta2 121.1(4) . . ? C108 C109 C110 107.9(5) . . ? C108 C109 C114 128.0(6) . . ? C110 C109 C114 124.1(6) . . ? C108 C109 Ta2 72.9(3) . . ? C110 C109 Ta2 72.2(3) . . ? C114 C109 Ta2 121.7(4) . . ? C111 C110 C109 107.9(5) . . ? C111 C110 C115 127.2(6) . . ? C109 C110 C115 124.9(6) . . ? C111 C110 Ta2 72.7(4) . . ? C109 C110 Ta2 73.5(3) . . ? C115 C110 Ta2 120.3(4) . . ? C110 C111 C107 108.8(5) . . ? C110 C111 C116 126.4(6) . . ? C107 C111 C116 124.8(6) . . ? C110 C111 Ta2 73.4(4) . . ? C107 C111 Ta2 71.9(4) . . ? C116 C111 Ta2 121.6(5) . . ? C107 C112 H11G 109.5 . . ? C107 C112 H11H 109.5 . . ? H11G C112 H11H 109.5 . . ? C107 C112 H11I 109.5 . . ? H11G C112 H11I 109.5 . . ? H11H C112 H11I 109.5 . . ? C108 C113 H11D 109.5 . . ? C108 C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? C108 C113 H11F 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C109 C114 H11A 109.5 . . ? C109 C114 H11B 109.5 . . ? H11A C114 H11B 109.5 . . ? C109 C114 H11C 109.5 . . ? H11A C114 H11C 109.5 . . ? H11B C114 H11C 109.5 . . ? C110 C115 H11J 109.5 . . ? C110 C115 H11K 109.5 . . ? H11J C115 H11K 109.5 . . ? C110 C115 H11L 109.5 . . ? H11J C115 H11L 109.5 . . ? H11K C115 H11L 109.5 . . ? C111 C116 H11M 109.5 . . ? C111 C116 H11N 109.5 . . ? H11M C116 H11N 109.5 . . ? C111 C116 H11O 109.5 . . ? H11M C116 H11O 109.5 . . ? H11N C116 H11O 109.5 . . ? C118 C117 C121 107.5(5) . . ? C118 C117 C122 125.7(6) . . ? C121 C117 C122 126.7(6) . . ? C118 C117 Ta3 72.5(3) . . ? C121 C117 Ta3 72.6(3) . . ? C122 C117 Ta3 123.2(4) . . ? C119 C118 C117 108.5(5) . . ? C119 C118 C123 124.9(6) . . ? C117 C118 C123 126.6(6) . . ? C119 C118 Ta3 72.4(3) . . ? C117 C118 Ta3 73.3(3) . . ? C123 C118 Ta3 121.4(4) . . ? C118 C119 C120 108.0(5) . . ? C118 C119 C124 126.5(6) . . ? C120 C119 C124 125.5(6) . . ? C118 C119 Ta3 73.4(3) . . ? C120 C119 Ta3 73.0(3) . . ? C124 C119 Ta3 120.9(4) . . ? C121 C120 C119 108.0(5) . . ? C121 C120 C125 125.3(5) . . ? C119 C120 C125 126.6(6) . . ? C121 C120 Ta3 73.3(3) . . ? C119 C120 Ta3 72.6(3) . . ? C125 C120 Ta3 121.0(4) . . ? C120 C121 C117 108.0(5) . . ? C120 C121 C126 124.8(5) . . ? C117 C121 C126 127.2(6) . . ? C120 C121 Ta3 72.4(3) . . ? C117 C121 Ta3 73.1(3) . . ? C126 C121 Ta3 120.3(4) . . ? C117 C122 H12M 109.5 . . ? C117 C122 H12N 109.5 . . ? H12M C122 H12N 109.5 . . ? C117 C122 H12O 109.5 . . ? H12M C122 H12O 109.5 . . ? H12N C122 H12O 109.5 . . ? C118 C123 H12J 109.5 . . ? C118 C123 H12K 109.5 . . ? H12J C123 H12K 109.5 . . ? C118 C123 H12L 109.5 . . ? H12J C123 H12L 109.5 . . ? H12K C123 H12L 109.5 . . ? C119 C124 H12D 109.5 . . ? C119 C124 H12E 109.5 . . ? H12D C124 H12E 109.5 . . ? C119 C124 H12F 109.5 . . ? H12D C124 H12F 109.5 . . ? H12E C124 H12F 109.5 . . ? C120 C125 H12G 109.5 . . ? C120 C125 H12H 109.5 . . ? H12G C125 H12H 109.5 . . ? C120 C125 H12I 109.5 . . ? H12G C125 H12I 109.5 . . ? H12H C125 H12I 109.5 . . ? C121 C126 H12A 109.5 . . ? C121 C126 H12B 109.5 . . ? H12A C126 H12B 109.5 . . ? C121 C126 H12C 109.5 . . ? H12A C126 H12C 109.5 . . ? H12B C126 H12C 109.5 . . ? C131 C127 C128 106.6(7) . . ? C131 C127 C132 125.8(8) . . ? C128 C127 C132 127.6(8) . . ? C131 C127 Ta4 72.5(4) . . ? C128 C127 Ta4 71.8(4) . . ? C132 C127 Ta4 120.4(5) . . ? C129 C128 C127 107.6(6) . . ? C129 C128 C133 128.4(10) . . ? C127 C128 C133 124.0(10) . . ? C129 C128 Ta4 73.7(4) . . ? C127 C128 Ta4 73.3(4) . . ? C133 C128 Ta4 120.8(5) . . ? C130 C129 C128 107.6(7) . . ? C130 C129 C134 126.8(10) . . ? C128 C129 C134 125.6(9) . . ? C130 C129 Ta4 73.1(4) . . ? C128 C129 Ta4 71.8(4) . . ? C134 C129 Ta4 120.7(5) . . ? C129 C130 C131 108.4(7) . . ? C129 C130 C135 127.5(8) . . ? C131 C130 C135 124.2(8) . . ? C129 C130 Ta4 73.3(4) . . ? C131 C130 Ta4 72.4(4) . . ? C135 C130 Ta4 119.9(5) . . ? C127 C131 C130 109.8(7) . . ? C127 C131 C136 126.7(8) . . ? C130 C131 C136 123.5(7) . . ? C127 C131 Ta4 73.8(4) . . ? C130 C131 Ta4 73.8(4) . . ? C136 C131 Ta4 119.8(5) . . ? C127 C132 H13I 109.5 . . ? C127 C132 H13J 109.5 . . ? H13I C132 H13J 109.5 . . ? C127 C132 H13K 109.5 . . ? H13I C132 H13K 109.5 . . ? H13J C132 H13K 109.5 . . ? C128 C133 H13O 109.5 . . ? C128 C133 H13P 109.5 . . ? H13O C133 H13P 109.5 . . ? C128 C133 H13Q 109.5 . . ? H13O C133 H13Q 109.5 . . ? H13P C133 H13Q 109.5 . . ? C129 C134 H13R 109.5 . . ? C129 C134 H13S 109.5 . . ? H13R C134 H13S 109.5 . . ? C129 C134 H13T 109.5 . . ? H13R C134 H13T 109.5 . . ? H13S C134 H13T 109.5 . . ? C130 C135 H13L 109.5 . . ? C130 C135 H13M 109.5 . . ? H13L C135 H13M 109.5 . . ? C130 C135 H13N 109.5 . . ? H13L C135 H13N 109.5 . . ? H13M C135 H13N 109.5 . . ? C131 C136 H13F 109.5 . . ? C131 C136 H13G 109.5 . . ? H13F C136 H13G 109.5 . . ? C131 C136 H13H 109.5 . . ? H13F C136 H13H 109.5 . . ? H13G C136 H13H 109.5 . . ? C138 C137 Si1 118.3(4) . . ? C138 C137 H13A 107.7 . . ? Si1 C137 H13A 107.7 . . ? C138 C137 H13B 107.7 . . ? Si1 C137 H13B 107.7 . . ? H13A C137 H13B 107.1 . . ? C139 C138 C140 110.6(6) . . ? C139 C138 C137 112.0(5) . . ? C140 C138 C137 111.8(5) . . ? C139 C138 H138 107.4 . . ? C140 C138 H138 107.4 . . ? C137 C138 H138 107.4 . . ? C138 C139 H13C 109.5 . . ? C138 C139 H13D 109.5 . . ? H13C C139 H13D 109.5 . . ? C138 C139 H13E 109.5 . . ? H13C C139 H13E 109.5 . . ? H13D C139 H13E 109.5 . . ? C138 C140 H14K 109.5 . . ? C138 C140 H14L 109.5 . . ? H14K C140 H14L 109.5 . . ? C138 C140 H14M 109.5 . . ? H14K C140 H14M 109.5 . . ? H14L C140 H14M 109.5 . . ? C142 C141 Si2 120.9(5) . . ? C142 C141 H14I 107.1 . . ? Si2 C141 H14I 107.1 . . ? C142 C141 H14J 107.1 . . ? Si2 C141 H14J 107.1 . . ? H14I C141 H14J 106.8 . . ? C141 C142 C143 112.5(7) . . ? C141 C142 C144 110.5(6) . . ? C143 C142 C144 111.3(7) . . ? C141 C142 H142 107.4 . . ? C143 C142 H142 107.4 . . ? C144 C142 H142 107.4 . . ? C142 C143 H14S 109.5 . . ? C142 C143 H14T 109.5 . . ? H14S C143 H14T 109.5 . . ? C142 C143 H14U 109.5 . . ? H14S C143 H14U 109.5 . . ? H14T C143 H14U 109.5 . . ? C142 C144 H14P 109.5 . . ? C142 C144 H14Q 109.5 . . ? H14P C144 H14Q 109.5 . . ? C142 C144 H14R 109.5 . . ? H14P C144 H14R 109.5 . . ? H14Q C144 H14R 109.5 . . ? C146 C145 Si7 114.3(4) . . ? C146 C145 H14G 108.7 . . ? Si7 C145 H14G 108.7 . . ? C146 C145 H14H 108.7 . . ? Si7 C145 H14H 108.7 . . ? H14G C145 H14H 107.6 . . ? C147 C146 C148 111.5(5) . . ? C147 C146 C145 111.4(5) . . ? C148 C146 C145 109.7(5) . . ? C147 C146 H146 108.0 . . ? C148 C146 H146 108.0 . . ? C145 C146 H146 108.0 . . ? C146 C147 H14D 109.5 . . ? C146 C147 H14E 109.5 . . ? H14D C147 H14E 109.5 . . ? C146 C147 H14F 109.5 . . ? H14D C147 H14F 109.5 . . ? H14E C147 H14F 109.5 . . ? C146 C148 H14A 109.5 . . ? C146 C148 H14B 109.5 . . ? H14A C148 H14B 109.5 . . ? C146 C148 H14C 109.5 . . ? H14A C148 H14C 109.5 . . ? H14B C148 H14C 109.5 . . ? C150 C149 Si3 113.5(6) . . ? C150 C149 H14N 108.9 . . ? Si3 C149 H14N 108.9 . . ? C150 C149 H14O 108.9 . . ? Si3 C149 H14O 108.9 . . ? H14N C149 H14O 107.7 . . ? C151 C150 C152 108.6(9) . . ? C151 C150 C149 113.1(8) . . ? C152 C150 C149 110.9(10) . . ? C151 C150 H150 108.0 . . ? C152 C150 H150 108.0 . . ? C149 C150 H150 108.0 . . ? C150 C151 H15K 109.5 . . ? C150 C151 H15L 109.5 . . ? H15K C151 H15L 109.5 . . ? C150 C151 H15M 109.5 . . ? H15K C151 H15M 109.5 . . ? H15L C151 H15M 109.5 . . ? C150 C152 H15N 109.5 . . ? C150 C152 H15O 109.5 . . ? H15N C152 H15O 109.5 . . ? C150 C152 H15P 109.5 . . ? H15N C152 H15P 109.5 . . ? H15O C152 H15P 109.5 . . ? C154 C153 Si4 117.8(4) . . ? C154 C153 H15A 107.9 . . ? Si4 C153 H15A 107.9 . . ? C154 C153 H15B 107.9 . . ? Si4 C153 H15B 107.9 . . ? H15A C153 H15B 107.2 . . ? C156 C154 C155 109.9(6) . . ? C156 C154 C153 112.4(6) . . ? C155 C154 C153 109.6(6) . . ? C156 C154 H154 108.3 . . ? C155 C154 H154 108.3 . . ? C153 C154 H154 108.3 . . ? C154 C155 H15H 109.5 . . ? C154 C155 H15I 109.5 . . ? H15H C155 H15I 109.5 . . ? C154 C155 H15J 109.5 . . ? H15H C155 H15J 109.5 . . ? H15I C155 H15J 109.5 . . ? C154 C156 H15E 109.5 . . ? C154 C156 H15F 109.5 . . ? H15E C156 H15F 109.5 . . ? C154 C156 H15G 109.5 . . ? H15E C156 H15G 109.5 . . ? H15F C156 H15G 109.5 . . ? C158 C157 Si5 119.2(5) . . ? C158 C157 H15C 107.5 . . ? Si5 C157 H15C 107.5 . . ? C158 C157 H15D 107.5 . . ? Si5 C157 H15D 107.5 . . ? H15C C157 H15D 107.0 . . ? C159 C158 C157 129.4(9) . . ? C159 C158 C160 116.6(9) . . ? C157 C158 C160 112.5(7) . . ? C159 C158 H158 94.0 . . ? C157 C158 H158 94.0 . . ? C160 C158 H158 94.0 . . ? C158 C159 H15Q 109.5 . . ? C158 C159 H15R 109.5 . . ? H15Q C159 H15R 109.5 . . ? C158 C159 H15S 109.5 . . ? H15Q C159 H15S 109.5 . . ? H15R C159 H15S 109.5 . . ? C158 C160 H16M 109.5 . . ? C158 C160 H16N 109.5 . . ? H16M C160 H16N 109.5 . . ? C158 C160 H16O 109.5 . . ? H16M C160 H16O 109.5 . . ? H16N C160 H16O 109.5 . . ? C162 C161 Si6 124.5(8) . . ? C162 C161 H16K 106.2 . . ? Si6 C161 H16K 106.2 . . ? C162 C161 H16L 106.2 . . ? Si6 C161 H16L 106.2 . . ? H16K C161 H16L 106.4 . . ? C161 C162 C163 113.7(10) . . ? C161 C162 C164 104.5(10) . . ? C163 C162 C164 113.7(11) . . ? C161 C162 H162 108.2 . . ? C163 C162 H162 108.2 . . ? C164 C162 H162 108.2 . . ? C162 C163 H16P 109.5 . . ? C162 C163 H16Q 109.5 . . ? H16P C163 H16Q 109.5 . . ? C162 C163 H16R 109.5 . . ? H16P C163 H16R 109.5 . . ? H16Q C163 H16R 109.5 . . ? C162 C164 H16S 109.5 . . ? C162 C164 H16T 109.5 . . ? H16S C164 H16T 109.5 . . ? C162 C164 H16U 109.5 . . ? H16S C164 H16U 109.5 . . ? H16T C164 H16U 109.5 . . ? C166 C165 Si8 115.0(5) . . ? C166 C165 H16I 108.5 . . ? Si8 C165 H16I 108.5 . . ? C166 C165 H16J 108.5 . . ? Si8 C165 H16J 108.5 . . ? H16I C165 H16J 107.5 . . ? C167 C166 C168 109.8(6) . . ? C167 C166 C165 112.4(6) . . ? C168 C166 C165 110.1(6) . . ? C167 C166 H166 108.1 . . ? C168 C166 H166 108.1 . . ? C165 C166 H166 108.1 . . ? C166 C167 H16D 109.5 . . ? C166 C167 H16E 109.5 . . ? H16D C167 H16E 109.5 . . ? C166 C167 H16F 109.5 . . ? H16D C167 H16F 109.5 . . ? H16E C167 H16F 109.5 . . ? C166 C168 H16A 109.5 . . ? C166 C168 H16B 109.5 . . ? H16A C168 H16B 109.5 . . ? C166 C168 H16C 109.5 . . ? H16A C168 H16C 109.5 . . ? H16B C168 H16C 109.5 . . ? C170 C169 Si12 117.8(5) . . ? C170 C169 H16G 107.8 . . ? Si12 C169 H16G 107.8 . . ? C170 C169 H16H 107.8 . . ? Si12 C169 H16H 107.8 . . ? H16G C169 H16H 107.2 . . ? C172 C170 C171 110.5(6) . . ? C172 C170 C169 111.3(5) . . ? C171 C170 C169 112.0(5) . . ? C172 C170 H170 107.6 . . ? C171 C170 H170 107.6 . . ? C169 C170 H170 107.6 . . ? C170 C171 H17F 109.5 . . ? C170 C171 H17G 109.5 . . ? H17F C171 H17G 109.5 . . ? C170 C171 H17H 109.5 . . ? H17F C171 H17H 109.5 . . ? H17G C171 H17H 109.5 . . ? C170 C172 H17C 109.5 . . ? C170 C172 H17D 109.5 . . ? H17C C172 H17D 109.5 . . ? C170 C172 H17E 109.5 . . ? H17C C172 H17E 109.5 . . ? H17D C172 H17E 109.5 . . ? C174 C173 Si11 120.3(5) . . ? C174 C173 H17A 107.3 . . ? Si11 C173 H17A 107.3 . . ? C174 C173 H17B 107.3 . . ? Si11 C173 H17B 107.3 . . ? H17A C173 H17B 106.9 . . ? C173 C174 C176 111.7(6) . . ? C173 C174 C175 110.0(7) . . ? C176 C174 C175 110.5(7) . . ? C173 C174 H174 108.2 . . ? C176 C174 H174 108.2 . . ? C175 C174 H174 108.2 . . ? C174 C175 H17I 109.5 . . ? C174 C175 H17J 109.5 . . ? H17I C175 H17J 109.5 . . ? C174 C175 H17K 109.5 . . ? H17I C175 H17K 109.5 . . ? H17J C175 H17K 109.5 . . ? C174 C176 H17L 109.5 . . ? C174 C176 H17M 109.5 . . ? H17L C176 H17M 109.5 . . ? C174 C176 H17N 109.5 . . ? H17L C176 H17N 109.5 . . ? H17M C176 H17N 109.5 . . ? C182 C181 Si9 117.7(5) . . ? C182 C181 H18A 107.9 . . ? Si9 C181 H18A 107.9 . . ? C182 C181 H18B 107.9 . . ? Si9 C181 H18B 107.9 . . ? H18A C181 H18B 107.2 . . ? C184 C182 C183 111.0(7) . . ? C184 C182 C181 109.6(8) . . ? C183 C182 C181 110.7(7) . . ? C184 C182 H182 108.5 . . ? C183 C182 H182 108.5 . . ? C181 C182 H182 108.5 . . ? C182 C183 H18J 109.5 . . ? C182 C183 H18K 109.5 . . ? H18J C183 H18K 109.5 . . ? C182 C183 H18L 109.5 . . ? H18J C183 H18L 109.5 . . ? H18K C183 H18L 109.5 . . ? C182 C184 H18P 109.5 . . ? C182 C184 H18Q 109.5 . . ? H18P C184 H18Q 109.5 . . ? C182 C184 H18R 109.5 . . ? H18P C184 H18R 109.5 . . ? H18Q C184 H18R 109.5 . . ? C186 C185 Si10 117.3(5) . . ? C186 C185 H18C 108.0 . . ? Si10 C185 H18C 108.0 . . ? C186 C185 H18D 108.0 . . ? Si10 C185 H18D 108.0 . . ? H18C C185 H18D 107.2 . . ? C188 C186 C185 111.6(6) . . ? C188 C186 C187 109.0(7) . . ? C185 C186 C187 111.8(6) . . ? C188 C186 H186 108.1 . . ? C185 C186 H186 108.1 . . ? C187 C186 H186 108.1 . . ? C186 C187 H18E 109.5 . . ? C186 C187 H18F 109.5 . . ? H18E C187 H18F 109.5 . . ? C186 C187 H18G 109.5 . . ? H18E C187 H18G 109.5 . . ? H18F C187 H18G 109.5 . . ? C186 C188 H18M 109.5 . . ? C186 C188 H18N 109.5 . . ? H18M C188 H18N 109.5 . . ? C186 C188 H18O 109.5 . . ? H18M C188 H18O 109.5 . . ? H18N C188 H18O 109.5 . . ? C190 C189 Si14 118.7(5) . . ? C190 C189 H18H 107.6 . . ? Si14 C189 H18H 107.6 . . ? C190 C189 H18I 107.6 . . ? Si14 C189 H18I 107.6 . . ? H18H C189 H18I 107.1 . . ? C191 C190 C189 114.5(7) . . ? C191 C190 C192 109.2(8) . . ? C189 C190 C192 109.7(7) . . ? C191 C190 H190 107.8 . . ? C189 C190 H190 107.8 . . ? C192 C190 H190 107.8 . . ? C190 C191 H19H 109.5 . . ? C190 C191 H19I 109.5 . . ? H19H C191 H19I 109.5 . . ? C190 C191 H19J 109.5 . . ? H19H C191 H19J 109.5 . . ? H19I C191 H19J 109.5 . . ? C190 C192 H19K 109.5 . . ? C190 C192 H19L 109.5 . . ? H19K C192 H19L 109.5 . . ? C190 C192 H19M 109.5 . . ? H19K C192 H19M 109.5 . . ? H19L C192 H19M 109.5 . . ? C194 C193 Si13 122.6(6) . . ? C194 C193 H19C 106.7 . . ? Si13 C193 H19C 106.7 . . ? C194 C193 H19D 106.7 . . ? Si13 C193 H19D 106.7 . . ? H19C C193 H19D 106.6 . . ? C193 C194 C196 112.8(9) . . ? C193 C194 C195 111.2(8) . . ? C196 C194 C195 109.6(10) . . ? C193 C194 H194 107.7 . . ? C196 C194 H194 107.7 . . ? C195 C194 H194 107.7 . . ? C194 C195 H19Q 109.5 . . ? C194 C195 H19R 109.5 . . ? H19Q C195 H19R 109.5 . . ? C194 C195 H19S 109.5 . . ? H19Q C195 H19S 109.5 . . ? H19R C195 H19S 109.5 . . ? C194 C196 H19N 109.5 . . ? C194 C196 H19O 109.5 . . ? H19N C196 H19O 109.5 . . ? C194 C196 H19P 109.5 . . ? H19N C196 H19P 109.5 . . ? H19O C196 H19P 109.5 . . ? C198 C197 Si15 120.9(5) . . ? C198 C197 H19A 107.1 . . ? Si15 C197 H19A 107.1 . . ? C198 C197 H19B 107.1 . . ? Si15 C197 H19B 107.1 . . ? H19A C197 H19B 106.8 . . ? C199 C198 C197 131.3(8) . . ? C199 C198 C200 116.4(8) . . ? C197 C198 C200 112.1(7) . . ? C199 C198 H198 91.8 . . ? C197 C198 H198 91.8 . . ? C200 C198 H198 91.8 . . ? C198 C199 H19E 109.5 . . ? C198 C199 H19F 109.5 . . ? H19E C199 H19F 109.5 . . ? C198 C199 H19G 109.5 . . ? H19E C199 H19G 109.5 . . ? H19F C199 H19G 109.5 . . ? C198 C200 H20S 109.5 . . ? C198 C200 H20T 109.5 . . ? H20S C200 H20T 109.5 . . ? C198 C200 H20U 109.5 . . ? H20S C200 H20U 109.5 . . ? H20T C200 H20U 109.5 . . ? C202 C201 Si16 116.8(4) . . ? C202 C201 H20C 108.1 . . ? Si16 C201 H20C 108.1 . . ? C202 C201 H20D 108.1 . . ? Si16 C201 H20D 108.1 . . ? H20C C201 H20D 107.3 . . ? C204 C202 C203 108.9(6) . . ? C204 C202 C201 112.5(6) . . ? C203 C202 C201 111.4(5) . . ? C204 C202 H202 108.0 . . ? C203 C202 H202 108.0 . . ? C201 C202 H202 108.0 . . ? C202 C203 H20M 109.5 . . ? C202 C203 H20N 109.5 . . ? H20M C203 H20N 109.5 . . ? C202 C203 H20O 109.5 . . ? H20M C203 H20O 109.5 . . ? H20N C203 H20O 109.5 . . ? C202 C204 H20P 109.5 . . ? C202 C204 H20Q 109.5 . . ? H20P C204 H20Q 109.5 . . ? C202 C204 H20R 109.5 . . ? H20P C204 H20R 109.5 . . ? H20Q C204 H20R 109.5 . . ? C206 C205 Si19 114.9(4) . . ? C206 C205 H20A 108.6 . . ? Si19 C205 H20A 108.6 . . ? C206 C205 H20B 108.6 . . ? Si19 C205 H20B 108.6 . . ? H20A C205 H20B 107.5 . . ? C207 C206 C208 110.8(5) . . ? C207 C206 C205 110.9(5) . . ? C208 C206 C205 111.1(5) . . ? C207 C206 H206 108.0 . . ? C208 C206 H206 108.0 . . ? C205 C206 H206 108.0 . . ? C206 C207 H20E 109.5 . . ? C206 C207 H20F 109.5 . . ? H20E C207 H20F 109.5 . . ? C206 C207 H20G 109.5 . . ? H20E C207 H20G 109.5 . . ? H20F C207 H20G 109.5 . . ? C206 C208 H20J 109.5 . . ? C206 C208 H20K 109.5 . . ? H20J C208 H20K 109.5 . . ? C206 C208 H20L 109.5 . . ? H20J C208 H20L 109.5 . . ? H20K C208 H20L 109.5 . . ? C210 C209 Si17 114.4(5) . . ? C210 C209 H20H 108.7 . . ? Si17 C209 H20H 108.7 . . ? C210 C209 H20I 108.7 . . ? Si17 C209 H20I 108.7 . . ? H20H C209 H20I 107.6 . . ? C212 C210 C211 111.7(9) . . ? C212 C210 C209 114.2(8) . . ? C211 C210 C209 108.8(9) . . ? C212 C210 H210 107.3 . . ? C211 C210 H210 107.3 . . ? C209 C210 H210 107.3 . . ? C210 C211 H21Q 109.5 . . ? C210 C211 H21R 109.5 . . ? H21Q C211 H21R 109.5 . . ? C210 C211 H21S 109.5 . . ? H21Q C211 H21S 109.5 . . ? H21R C211 H21S 109.5 . . ? C210 C212 H21N 109.5 . . ? C210 C212 H21O 109.5 . . ? H21N C212 H21O 109.5 . . ? C210 C212 H21P 109.5 . . ? H21N C212 H21P 109.5 . . ? H21O C212 H21P 109.5 . . ? C214 C213 Si20 118.5(4) . . ? C214 C213 H21C 107.7 . . ? Si20 C213 H21C 107.7 . . ? C214 C213 H21D 107.7 . . ? Si20 C213 H21D 107.7 . . ? H21C C213 H21D 107.1 . . ? C215 C214 C213 113.4(6) . . ? C215 C214 C216 110.6(6) . . ? C213 C214 C216 110.1(6) . . ? C215 C214 H214 107.5 . . ? C213 C214 H214 107.5 . . ? C216 C214 H214 107.5 . . ? C214 C215 H21H 109.5 . . ? C214 C215 H21I 109.5 . . ? H21H C215 H21I 109.5 . . ? C214 C215 H21J 109.5 . . ? H21H C215 H21J 109.5 . . ? H21I C215 H21J 109.5 . . ? C214 C216 H21K 109.5 . . ? C214 C216 H21L 109.5 . . ? H21K C216 H21L 109.5 . . ? C214 C216 H21M 109.5 . . ? H21K C216 H21M 109.5 . . ? H21L C216 H21M 109.5 . . ? C218 C217 Si18 118.7(4) . . ? C218 C217 H21A 107.6 . . ? Si18 C217 H21A 107.6 . . ? C218 C217 H21B 107.6 . . ? Si18 C217 H21B 107.6 . . ? H21A C217 H21B 107.1 . . ? C220 C218 C219 110.5(6) . . ? C220 C218 C217 110.3(5) . . ? C219 C218 C217 111.3(5) . . ? C220 C218 H218 108.2 . . ? C219 C218 H218 108.2 . . ? C217 C218 H218 108.2 . . ? C218 C219 H21E 109.5 . . ? C218 C219 H21F 109.5 . . ? H21E C219 H21F 109.5 . . ? C218 C219 H21G 109.5 . . ? H21E C219 H21G 109.5 . . ? H21F C219 H21G 109.5 . . ? C218 C220 H22A 109.5 . . ? C218 C220 H22B 109.5 . . ? H22A C220 H22B 109.5 . . ? C218 C220 H22C 109.5 . . ? H22A C220 H22C 109.5 . . ? H22B C220 H22C 109.5 . . ? C222 C221 Si21 118.5(4) . . ? C222 C221 H22J 107.7 . . ? Si21 C221 H22J 107.7 . . ? C222 C221 H22K 107.7 . . ? Si21 C221 H22K 107.7 . . ? H22J C221 H22K 107.1 . . ? C224 C222 C223 111.1(6) . . ? C224 C222 C221 110.0(5) . . ? C223 C222 C221 113.1(5) . . ? C224 C222 H222 107.5 . . ? C223 C222 H222 107.5 . . ? C221 C222 H222 107.5 . . ? C222 C223 H22G 109.5 . . ? C222 C223 H22H 109.5 . . ? H22G C223 H22H 109.5 . . ? C222 C223 H22I 109.5 . . ? H22G C223 H22I 109.5 . . ? H22H C223 H22I 109.5 . . ? C222 C224 H22D 109.5 . . ? C222 C224 H22E 109.5 . . ? H22D C224 H22E 109.5 . . ? C222 C224 H22F 109.5 . . ? H22D C224 H22F 109.5 . . ? H22E C224 H22F 109.5 . . ? C226 C225 Si22 119.3(6) . . ? C226 C225 H22N 107.5 . . ? Si22 C225 H22N 107.5 . . ? C226 C225 H22O 107.5 . . ? Si22 C225 H22O 107.5 . . ? H22N C225 H22O 107.0 . . ? C227 C226 C225 131.3(11) . . ? C227 C226 C228 115.2(10) . . ? C225 C226 C228 108.4(11) . . ? C227 C226 H226 97.4 . . ? C225 C226 H226 97.4 . . ? C228 C226 H226 97.4 . . ? C226 C227 H22S 109.5 . . ? C226 C227 H22T 109.5 . . ? H22S C227 H22T 109.5 . . ? C226 C227 H22U 109.5 . . ? H22S C227 H22U 109.5 . . ? H22T C227 H22U 109.5 . . ? C226 C228 H22P 109.5 . . ? C226 C228 H22Q 109.5 . . ? H22P C228 H22Q 109.5 . . ? C226 C228 H22R 109.5 . . ? H22P C228 H22R 109.5 . . ? H22Q C228 H22R 109.5 . . ? C230 C229 Si25 116.9(5) . . ? C230 C229 H22L 108.1 . . ? Si25 C229 H22L 108.1 . . ? C230 C229 H22M 108.1 . . ? Si25 C229 H22M 108.1 . . ? H22L C229 H22M 107.3 . . ? C232 C230 C231 111.9(9) . . ? C232 C230 C229 117.3(9) . . ? C231 C230 C229 108.4(7) . . ? C232 C230 H230 106.2 . . ? C231 C230 H230 106.2 . . ? C229 C230 H230 106.2 . . ? C230 C231 H23N 109.5 . . ? C230 C231 H23O 109.5 . . ? H23N C231 H23O 109.5 . . ? C230 C231 H23P 109.5 . . ? H23N C231 H23P 109.5 . . ? H23O C231 H23P 109.5 . . ? C230 C232 H23Q 109.5 . . ? C230 C232 H23R 109.5 . . ? H23Q C232 H23R 109.5 . . ? C230 C232 H23S 109.5 . . ? H23Q C232 H23S 109.5 . . ? H23R C232 H23S 109.5 . . ? C234 C233 Si27 118.9(5) . . ? C234 C233 H23A 107.6 . . ? Si27 C233 H23A 107.6 . . ? C234 C233 H23B 107.6 . . ? Si27 C233 H23B 107.6 . . ? H23A C233 H23B 107.0 . . ? C235 C234 C233 117.2(6) . . ? C235 C234 C236 112.0(6) . . ? C233 C234 C236 109.7(7) . . ? C235 C234 H234 105.7 . . ? C233 C234 H234 105.7 . . ? C236 C234 H234 105.7 . . ? C234 C235 H23E 109.5 . . ? C234 C235 H23F 109.5 . . ? H23E C235 H23F 109.5 . . ? C234 C235 H23G 109.5 . . ? H23E C235 H23G 109.5 . . ? H23F C235 H23G 109.5 . . ? C234 C236 H23H 109.5 . . ? C234 C236 H23I 109.5 . . ? H23H C236 H23I 109.5 . . ? C234 C236 H23J 109.5 . . ? H23H C236 H23J 109.5 . . ? H23I C236 H23J 109.5 . . ? C238 C237 Si23 120.2(6) . . ? C238 C237 H23C 107.3 . . ? Si23 C237 H23C 107.3 . . ? C238 C237 H23D 107.3 . . ? Si23 C237 H23D 107.3 . . ? H23C C237 H23D 106.9 . . ? C237 C238 C240 109.8(8) . . ? C237 C238 C239 111.4(6) . . ? C240 C238 C239 111.3(8) . . ? C237 C238 H238 108.1 . . ? C240 C238 H238 108.1 . . ? C239 C238 H238 108.1 . . ? C238 C239 H23K 109.5 . . ? C238 C239 H23L 109.5 . . ? H23K C239 H23L 109.5 . . ? C238 C239 H23M 109.5 . . ? H23K C239 H23M 109.5 . . ? H23L C239 H23M 109.5 . . ? C238 C240 H24S 109.5 . . ? C238 C240 H24T 109.5 . . ? H24S C240 H24T 109.5 . . ? C238 C240 H24U 109.5 . . ? H24S C240 H24U 109.5 . . ? H24T C240 H24U 109.5 . . ? C242 C241 Si24 119.1(4) . . ? C242 C241 H24A 107.6 . . ? Si24 C241 H24A 107.6 . . ? C242 C241 H24B 107.6 . . ? Si24 C241 H24B 107.6 . . ? H24A C241 H24B 107.0 . . ? C243 C242 C244 111.0(6) . . ? C243 C242 C241 110.5(5) . . ? C244 C242 C241 110.8(6) . . ? C243 C242 H242 108.1 . . ? C244 C242 H242 108.1 . . ? C241 C242 H242 108.1 . . ? C242 C243 H24M 109.5 . . ? C242 C243 H24N 109.5 . . ? H24M C243 H24N 109.5 . . ? C242 C243 H24O 109.5 . . ? H24M C243 H24O 109.5 . . ? H24N C243 H24O 109.5 . . ? C242 C244 H24G 109.5 . . ? C242 C244 H24H 109.5 . . ? H24G C244 H24H 109.5 . . ? C242 C244 H24I 109.5 . . ? H24G C244 H24I 109.5 . . ? H24H C244 H24I 109.5 . . ? C246 C245 Si28 115.3(5) . . ? C246 C245 H24E 108.5 . . ? Si28 C245 H24E 108.5 . . ? C246 C245 H24F 108.5 . . ? Si28 C245 H24F 108.5 . . ? H24E C245 H24F 107.5 . . ? C248 C246 C245 112.2(6) . . ? C248 C246 C247 109.2(6) . . ? C245 C246 C247 109.7(6) . . ? C248 C246 H246 108.6 . . ? C245 C246 H246 108.6 . . ? C247 C246 H246 108.6 . . ? C246 C247 H24P 109.5 . . ? C246 C247 H24Q 109.5 . . ? H24P C247 H24Q 109.5 . . ? C246 C247 H24R 109.5 . . ? H24P C247 H24R 109.5 . . ? H24Q C247 H24R 109.5 . . ? C246 C248 H24J 109.5 . . ? C246 C248 H24K 109.5 . . ? H24J C248 H24K 109.5 . . ? C246 C248 H24L 109.5 . . ? H24J C248 H24L 109.5 . . ? H24K C248 H24L 109.5 . . ? C250 C249 Si26 117.7(4) . . ? C250 C249 H24C 107.9 . . ? Si26 C249 H24C 107.9 . . ? C250 C249 H24D 107.9 . . ? Si26 C249 H24D 107.9 . . ? H24C C249 H24D 107.2 . . ? C251 C250 C252 109.8(7) . . ? C251 C250 C249 111.6(6) . . ? C252 C250 C249 110.0(6) . . ? C251 C250 H250 108.4 . . ? C252 C250 H250 108.4 . . ? C249 C250 H250 108.4 . . ? C250 C251 H25A 109.5 . . ? C250 C251 H25B 109.5 . . ? H25A C251 H25B 109.5 . . ? C250 C251 H25C 109.5 . . ? H25A C251 H25C 109.5 . . ? H25B C251 H25C 109.5 . . ? C250 C252 H25D 109.5 . . ? C250 C252 H25E 109.5 . . ? H25D C252 H25E 109.5 . . ? C250 C252 H25F 109.5 . . ? H25D C252 H25F 109.5 . . ? H25E C252 H25F 109.5 . . ? Si1 O1 Ta1 152.1(3) . . ? Si1 O2 Si2 149.2(3) . . ? Si2 O3 Si3 144.7(3) . . ? Si5 O4 Ta1 145.0(3) . . ? Si5 O5 Si4 155.9(3) . . ? Si4 O6 Si3 157.5(3) . . ? Si7 O7 Si4 142.6(3) . . ? Si5 O8 Si6 156.8(3) . . ? Si1 O9 Si6 152.5(3) . . ? Si6 O10 Si3 147.7(3) . . ? Si7 O11 Si2 164.0(3) . . ? Si7 O12 Ta1 153.3(3) . . ? Si8 O13 Ta2 152.8(3) . . ? Si12 O14 Ta2 151.2(3) . . ? Si12 O15 Si11 148.2(3) . . ? Si8 O16 Si11 162.0(3) . . ? Si12 O17 Si13 157.8(3) . . ? Si11 O18 Si10 147.6(3) . . ? Si8 O19 Si9 141.0(3) . . ? Si14 O20 Ta2 144.8(3) . . ? Si14 O21 Si13 147.6(3) . . ? Si14 O22 Si9 164.3(3) . . ? Si10 O23 Si9 149.3(3) . . ? Si10 O24 Si13 154.1(3) . . ? Si24 O25 Si25 143.0(3) . . ? Si26 O26 Si24 164.1(3) . . ? Si27 O27 Si26 150.1(3) . . ? Si27 O28 Si25 161.1(3) . . ? Si23 O29 Si24 143.1(3) . . ? Si22 O30 Si25 150.0(3) . . ? Si28 O31 Si26 140.5(3) . . ? Si27 O32 Ta4 142.9(3) . . ? Si23 O33 Si28 160.0(3) . . ? Si22 O34 Si23 151.3(3) . . ? Si22 O35 Ta4 154.8(3) . . ? Si28 O36 Ta4 156.2(3) . . ? Si18 O37 Si17 147.6(3) . . ? Si15 O38 Si18 162.4(3) . . ? Si15 O39 Si16 151.6(3) . . ? Si16 O40 Si17 159.1(3) . . ? Si20 O41 Si17 143.8(3) . . ? Si19 O42 Si16 142.7(3) . . ? Si21 O43 Si18 146.2(3) . . ? Si15 O44 Ta3 141.9(2) . . ? Si19 O45 Si20 166.9(3) . . ? Si21 O46 Si20 149.7(3) . . ? Si21 O47 Ta3 161.9(2) . . ? Si19 O48 Ta3 149.6(3) . . ? O9 Si1 O2 110.4(2) . . ? O9 Si1 O1 107.8(2) . . ? O2 Si1 O1 105.4(2) . . ? O9 Si1 C137 113.0(3) . . ? O2 Si1 C137 111.2(3) . . ? O1 Si1 C137 108.5(3) . . ? O11 Si2 O2 108.6(2) . . ? O11 Si2 O3 107.5(2) . . ? O2 Si2 O3 108.7(2) . . ? O11 Si2 C141 108.2(3) . . ? O2 Si2 C141 110.9(3) . . ? O3 Si2 C141 112.8(3) . . ? O6 Si3 O10 108.0(3) . . ? O6 Si3 O3 109.2(3) . . ? O10 Si3 O3 108.8(2) . . ? O6 Si3 C149 110.3(3) . . ? O10 Si3 C149 111.8(3) . . ? O3 Si3 C149 108.8(3) . . ? O6 Si4 O5 108.5(3) . . ? O6 Si4 O7 108.2(2) . . ? O5 Si4 O7 107.8(2) . . ? O6 Si4 C153 112.5(3) . . ? O5 Si4 C153 107.6(3) . . ? O7 Si4 C153 112.1(3) . . ? O8 Si5 O5 109.5(3) . . ? O8 Si5 O4 106.2(2) . . ? O5 Si5 O4 106.7(2) . . ? O8 Si5 C157 110.5(3) . . ? O5 Si5 C157 111.4(3) . . ? O4 Si5 C157 112.4(3) . . ? O10 Si6 O8 109.0(2) . . ? O10 Si6 O9 108.9(2) . . ? O8 Si6 O9 107.6(2) . . ? O10 Si6 C161 111.2(3) . . ? O8 Si6 C161 106.4(4) . . ? O9 Si6 C161 113.5(4) . . ? O11 Si7 O7 110.3(2) . . ? O11 Si7 O12 104.5(2) . . ? O7 Si7 O12 106.6(2) . . ? O11 Si7 C145 112.7(3) . . ? O7 Si7 C145 111.8(3) . . ? O12 Si7 C145 110.5(3) . . ? O16 Si8 O19 110.3(3) . . ? O16 Si8 O13 105.8(2) . . ? O19 Si8 O13 106.5(2) . . ? O16 Si8 C165 112.1(3) . . ? O19 Si8 C165 112.2(3) . . ? O13 Si8 C165 109.5(3) . . ? O22 Si9 O23 109.6(3) . . ? O22 Si9 O19 106.4(2) . . ? O23 Si9 O19 108.8(3) . . ? O22 Si9 C181 108.0(3) . . ? O23 Si9 C181 110.9(3) . . ? O19 Si9 C181 112.9(3) . . ? O24 Si10 O23 107.9(3) . . ? O24 Si10 O18 109.8(3) . . ? O23 Si10 O18 107.4(3) . . ? O24 Si10 C185 110.2(3) . . ? O23 Si10 C185 112.9(3) . . ? O18 Si10 C185 108.5(3) . . ? O18 Si11 O16 107.6(3) . . ? O18 Si11 O15 108.3(3) . . ? O16 Si11 O15 109.2(2) . . ? O18 Si11 C173 113.8(3) . . ? O16 Si11 C173 107.9(3) . . ? O15 Si11 C173 109.9(3) . . ? O17 Si12 O15 111.2(2) . . ? O17 Si12 O14 105.6(2) . . ? O15 Si12 O14 105.7(2) . . ? O17 Si12 C169 113.3(3) . . ? O15 Si12 C169 110.5(3) . . ? O14 Si12 C169 110.1(3) . . ? O24 Si13 O21 108.8(3) . . ? O24 Si13 O17 107.6(2) . . ? O21 Si13 O17 106.1(3) . . ? O24 Si13 C193 109.7(3) . . ? O21 Si13 C193 113.0(3) . . ? O17 Si13 C193 111.5(3) . . ? O22 Si14 O21 109.8(3) . . ? O22 Si14 O20 105.0(2) . . ? O21 Si14 O20 107.9(3) . . ? O22 Si14 C189 112.7(3) . . ? O21 Si14 C189 111.8(3) . . ? O20 Si14 C189 109.4(3) . . ? O38 Si15 O39 109.9(2) . . ? O38 Si15 O44 105.5(2) . . ? O39 Si15 O44 106.9(2) . . ? O38 Si15 C197 112.6(3) . . ? O39 Si15 C197 110.4(3) . . ? O44 Si15 C197 111.3(3) . . ? O40 Si16 O39 109.3(2) . . ? O40 Si16 O42 108.7(2) . . ? O39 Si16 O42 108.3(2) . . ? O40 Si16 C201 112.8(3) . . ? O39 Si16 C201 109.0(2) . . ? O42 Si16 C201 108.7(2) . . ? O37 Si17 O41 108.2(2) . . ? O37 Si17 O40 108.5(2) . . ? O41 Si17 O40 108.9(2) . . ? O37 Si17 C209 111.8(3) . . ? O41 Si17 C209 109.1(3) . . ? O40 Si17 C209 110.3(3) . . ? O37 Si18 O38 108.8(2) . . ? O37 Si18 O43 109.1(2) . . ? O38 Si18 O43 106.7(2) . . ? O37 Si18 C217 110.4(3) . . ? O38 Si18 C217 109.1(3) . . ? O43 Si18 C217 112.6(3) . . ? O45 Si19 O42 109.2(2) . . ? O45 Si19 O48 105.8(2) . . ? O42 Si19 O48 106.8(2) . . ? O45 Si19 C205 113.2(2) . . ? O42 Si19 C205 111.9(2) . . ? O48 Si19 C205 109.6(2) . . ? O41 Si20 O46 108.4(2) . . ? O41 Si20 O45 107.2(2) . . ? O46 Si20 O45 108.0(2) . . ? O41 Si20 C213 112.1(3) . . ? O46 Si20 C213 111.8(2) . . ? O45 Si20 C213 109.1(3) . . ? O46 Si21 O43 110.6(2) . . ? O46 Si21 O47 106.0(2) . . ? O43 Si21 O47 105.2(2) . . ? O46 Si21 C221 111.5(2) . . ? O43 Si21 C221 114.3(2) . . ? O47 Si21 C221 108.7(2) . . ? O34 Si22 O30 110.9(2) . . ? O34 Si22 O35 106.0(3) . . ? O30 Si22 O35 106.1(2) . . ? O34 Si22 C225 112.4(3) . . ? O30 Si22 C225 111.5(3) . . ? O35 Si22 C225 109.6(3) . . ? O33 Si23 O34 108.1(2) . . ? O33 Si23 O29 108.4(2) . . ? O34 Si23 O29 108.1(2) . . ? O33 Si23 C237 109.4(3) . . ? O34 Si23 C237 110.7(3) . . ? O29 Si23 C237 112.0(3) . . ? O26 Si24 O25 109.3(2) . . ? O26 Si24 O29 108.5(2) . . ? O25 Si24 O29 108.2(2) . . ? O26 Si24 C241 107.8(3) . . ? O25 Si24 C241 110.7(3) . . ? O29 Si24 C241 112.3(3) . . ? O25 Si25 O28 109.2(2) . . ? O25 Si25 O30 108.5(2) . . ? O28 Si25 O30 108.2(2) . . ? O25 Si25 C229 110.7(3) . . ? O28 Si25 C229 109.8(3) . . ? O30 Si25 C229 110.4(3) . . ? O26 Si26 O27 108.4(2) . . ? O26 Si26 O31 108.1(2) . . ? O27 Si26 O31 108.8(2) . . ? O26 Si26 C249 112.0(3) . . ? O27 Si26 C249 109.7(2) . . ? O31 Si26 C249 109.7(3) . . ? O28 Si27 O27 111.3(2) . . ? O28 Si27 O32 106.0(2) . . ? O27 Si27 O32 106.2(2) . . ? O28 Si27 C233 112.2(3) . . ? O27 Si27 C233 110.4(2) . . ? O32 Si27 C233 110.4(3) . . ? O31 Si28 O33 109.9(2) . . ? O31 Si28 O36 106.1(2) . . ? O33 Si28 O36 106.3(2) . . ? O31 Si28 C245 110.8(3) . . ? O33 Si28 C245 115.3(3) . . ? O36 Si28 C245 107.8(3) . . ? O12 Ta1 O1 104.34(18) . . ? O12 Ta1 O4 102.14(18) . . ? O1 Ta1 O4 105.4(2) . . ? O12 Ta1 C101 96.1(2) . . ? O1 Ta1 C101 146.5(2) . . ? O4 Ta1 C101 95.7(2) . . ? O12 Ta1 C97 130.6(2) . . ? O1 Ta1 C97 121.0(2) . . ? O4 Ta1 C97 85.0(2) . . ? C101 Ta1 C97 34.5(2) . . ? O12 Ta1 C98 139.4(2) . . ? O1 Ta1 C98 91.3(2) . . ? O4 Ta1 C98 109.56(19) . . ? C101 Ta1 C98 56.8(2) . . ? C97 Ta1 C98 33.9(2) . . ? O12 Ta1 C100 83.86(19) . . ? O1 Ta1 C100 121.39(19) . . ? O4 Ta1 C100 129.9(2) . . ? C101 Ta1 C100 34.59(19) . . ? C97 Ta1 C100 57.0(2) . . ? C98 Ta1 C100 56.4(2) . . ? O12 Ta1 C99 107.16(19) . . ? O1 Ta1 C99 91.3(2) . . ? O4 Ta1 C99 141.34(19) . . ? C101 Ta1 C99 57.0(2) . . ? C97 Ta1 C99 56.8(2) . . ? C98 Ta1 C99 34.0(2) . . ? C100 Ta1 C99 33.9(2) . . ? O13 Ta2 O14 105.08(19) . . ? O13 Ta2 O20 102.6(2) . . ? O14 Ta2 O20 103.52(19) . . ? O13 Ta2 C107 96.0(2) . . ? O14 Ta2 C107 145.6(2) . . ? O20 Ta2 C107 97.9(2) . . ? O13 Ta2 C111 85.5(2) . . ? O14 Ta2 C111 119.4(2) . . ? O20 Ta2 C111 132.7(2) . . ? C107 Ta2 C111 34.9(2) . . ? O13 Ta2 C110 109.6(2) . . ? O14 Ta2 C110 89.5(2) . . ? O20 Ta2 C110 140.69(19) . . ? C107 Ta2 C110 57.5(2) . . ? C111 Ta2 C110 33.9(2) . . ? O13 Ta2 C108 130.2(2) . . ? O14 Ta2 C108 120.9(2) . . ? O20 Ta2 C108 85.25(19) . . ? C107 Ta2 C108 34.5(2) . . ? C111 Ta2 C108 56.8(2) . . ? C110 Ta2 C108 56.8(2) . . ? O13 Ta2 C109 141.6(2) . . ? O14 Ta2 C109 90.42(19) . . ? O20 Ta2 C109 107.6(2) . . ? C107 Ta2 C109 57.2(2) . . ? C111 Ta2 C109 56.6(2) . . ? C110 Ta2 C109 34.4(2) . . ? C108 Ta2 C109 33.9(2) . . ? O47 Ta3 O48 103.18(16) . . ? O47 Ta3 O44 102.33(17) . . ? O48 Ta3 O44 104.29(16) . . ? O47 Ta3 C119 87.52(18) . . ? O48 Ta3 C119 136.13(18) . . ? O44 Ta3 C119 114.88(18) . . ? O47 Ta3 C120 95.90(19) . . ? O48 Ta3 C120 101.71(18) . . ? O44 Ta3 C120 143.66(18) . . ? C119 Ta3 C120 34.44(19) . . ? O47 Ta3 C118 113.40(18) . . ? O48 Ta3 C118 138.47(19) . . ? O44 Ta3 C118 86.92(18) . . ? C119 Ta3 C118 34.20(19) . . ? C120 Ta3 C118 56.90(19) . . ? O47 Ta3 C121 129.20(19) . . ? O48 Ta3 C121 85.14(18) . . ? O44 Ta3 C121 124.32(19) . . ? C119 Ta3 C121 57.1(2) . . ? C120 Ta3 C121 34.3(2) . . ? C118 Ta3 C121 56.84(19) . . ? O47 Ta3 C117 144.47(18) . . ? O48 Ta3 C117 104.62(18) . . ? O44 Ta3 C117 91.79(18) . . ? C119 Ta3 C117 57.0(2) . . ? C120 Ta3 C117 57.03(19) . . ? C118 Ta3 C117 34.2(2) . . ? C121 Ta3 C117 34.31(19) . . ? O36 Ta4 O35 102.5(2) . . ? O36 Ta4 O32 103.96(18) . . ? O35 Ta4 O32 103.22(19) . . ? O36 Ta4 C128 140.6(3) . . ? O35 Ta4 C128 110.4(3) . . ? O32 Ta4 C128 89.3(2) . . ? O36 Ta4 C131 99.5(2) . . ? O35 Ta4 C131 96.4(2) . . ? O32 Ta4 C131 145.1(2) . . ? C128 Ta4 C131 56.6(2) . . ? O36 Ta4 C127 133.0(2) . . ? O35 Ta4 C127 85.5(2) . . ? O32 Ta4 C127 119.3(2) . . ? C128 Ta4 C127 34.8(3) . . ? C131 Ta4 C127 33.6(2) . . ? O36 Ta4 C130 85.8(2) . . ? O35 Ta4 C130 129.8(2) . . ? O32 Ta4 C130 122.9(2) . . ? C128 Ta4 C130 56.6(3) . . ? C131 Ta4 C130 33.9(2) . . ? C127 Ta4 C130 56.5(2) . . ? O36 Ta4 C129 107.0(3) . . ? O35 Ta4 C129 142.3(2) . . ? O32 Ta4 C129 92.0(2) . . ? C128 Ta4 C129 34.5(3) . . ? C131 Ta4 C129 56.2(2) . . ? C127 Ta4 C129 57.2(3) . . ? C130 Ta4 C129 33.6(3) . . ? C7 B1 C1 102.7(5) . . ? C7 B1 C13 113.9(5) . . ? C1 B1 C13 114.5(5) . . ? C7 B1 C19 113.1(5) . . ? C1 B1 C19 112.4(5) . . ? C13 B1 C19 100.7(5) . . ? C25 B2 C31 100.9(6) . . ? C25 B2 C43 115.4(6) . . ? C31 B2 C43 113.4(5) . . ? C25 B2 C37 113.4(6) . . ? C31 B2 C37 114.3(6) . . ? C43 B2 C37 100.1(5) . . ? C49 B3 C67 113.1(5) . . ? C49 B3 C55 102.7(5) . . ? C67 B3 C55 113.9(5) . . ? C49 B3 C61 113.5(5) . . ? C67 B3 C61 102.3(4) . . ? C55 B3 C61 111.6(5) . . ? C91 B4 C79 102.2(5) . . ? C91 B4 C85 115.4(5) . . ? C79 B4 C85 111.9(5) . . ? C91 B4 C73 112.4(5) . . ? C79 B4 C73 115.6(5) . . ? C85 B4 C73 100.0(5) . . ? _diffrn_measured_fraction_theta_max 0.786 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 5.407 _refine_diff_density_min -2.960 _refine_diff_density_rms 0.176 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 1.000 0.000 0.500 263 95 ' ' 2 0.746 0.224 0.256 199 78 ' ' 3 0.072 0.116 0.111 12 2 ' ' 4 0.434 0.124 0.379 16 4 ' ' 5 0.272 0.265 0.758 165 76 ' ' 6 0.500 0.500 0.000 188 78 ' ' 7 0.402 0.363 0.398 14 3 ' ' 8 0.081 0.393 0.113 9 2 ' ' 9 0.919 0.606 0.887 9 3 ' ' 10 0.598 0.637 0.602 14 4 ' ' 11 0.254 0.776 0.744 199 80 ' ' 12 0.728 0.735 0.242 165 76 ' ' 13 0.566 0.876 0.621 16 3 ' ' 14 0.928 0.884 0.889 12 4 ' ' _platon_squeeze_details ; ; data_5(CH3CN) _database_code_depnum_ccdc_archive 'CCDC 897186' #TrackingRef '15932_web_deposit_cif_file_4_PascalGuillo_1354754392.CCDC 897186.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H84 B F20 N2 O12 Si7 Ta' _chemical_formula_weight 1865.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' N N 0.0061 0.0033 '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 14.324(5) _cell_length_b 14.832(5) _cell_length_c 19.356(5) _cell_angle_alpha 102.447(5) _cell_angle_beta 90.694(5) _cell_angle_gamma 94.252(5) _cell_volume 4003(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9888 _cell_measurement_theta_min 2.501 _cell_measurement_theta_max 23.249 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1892 _exptl_absorpt_coefficient_mu 1.581 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9253 _exptl_absorpt_correction_T_max 0.9253 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex2 CCD' _diffrn_measurement_method '/w and /f scans' _diffrn_detector_area_resol_mean 8.129 _diffrn_reflns_number 26149 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_av_sigmaI/netI 0.0791 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 23.30 _reflns_number_total 11281 _reflns_number_gt 8450 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Apex2 v. 2009.2.1' _computing_cell_refinement 'Bruker Apex2 v. 2009.2.1' _computing_data_reduction 'Bruker Apex2 v. 2009.2.1' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ORTEP-32 _computing_publication_material CIFTAB _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. 5 atoms in solvent molecules were restrained with ISOR due to a disorder caused by substantial thermal motion causing them to refine as non-positive definite. ; _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^)+(0.1276P)^2^+28.8789P] 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 13907 _refine_ls_number_parameters 1003 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1189 _refine_ls_R_factor_gt 0.0830 _refine_ls_wR_factor_ref 0.2439 _refine_ls_wR_factor_gt 0.2084 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8431(7) 0.8274(7) 0.4356(5) 0.024(2) Uani 1 1 d U . . C2 C 0.9379(8) 0.8034(7) 0.4388(5) 0.028(2) Uani 1 1 d . . . C3 C 0.9982(7) 0.8749(7) 0.4234(5) 0.028(2) Uani 1 1 d . . . C4 C 0.9387(8) 0.9464(7) 0.4087(5) 0.029(2) Uani 1 1 d . . . C5 C 0.8445(7) 0.9151(7) 0.4178(5) 0.027(2) Uani 1 1 d . . . C6 C 0.7571(8) 0.7707(8) 0.4501(6) 0.038(3) Uani 1 1 d . . . H6A H 0.7395 0.7922 0.4993 0.058 Uiso 1 1 calc R . . H6B H 0.7702 0.7054 0.4420 0.058 Uiso 1 1 calc R . . H6C H 0.7056 0.7775 0.4183 0.058 Uiso 1 1 calc R . . C7 C 0.9688(9) 0.7237(8) 0.4681(6) 0.043(3) Uani 1 1 d . . . H7A H 1.0333 0.7125 0.4546 0.065 Uiso 1 1 calc R . . H7B H 0.9275 0.6680 0.4490 0.065 Uiso 1 1 calc R . . H7C H 0.9657 0.7389 0.5198 0.065 Uiso 1 1 calc R . . C8 C 1.1027(8) 0.8787(9) 0.4217(6) 0.043(3) Uani 1 1 d . . . H8A H 1.1292 0.9036 0.4695 0.064 Uiso 1 1 calc R . . H8B H 1.1251 0.9187 0.3902 0.064 Uiso 1 1 calc R . . H8C H 1.1225 0.8161 0.4042 0.064 Uiso 1 1 calc R . . C9 C 0.9769(10) 1.0343(8) 0.3928(6) 0.047(3) Uani 1 1 d . . . H9A H 0.9259 1.0663 0.3770 0.070 Uiso 1 1 calc R . . H9B H 1.0225 1.0217 0.3553 0.070 Uiso 1 1 calc R . . H9C H 1.0077 1.0734 0.4355 0.070 Uiso 1 1 calc R . . C10 C 0.7602(8) 0.9672(9) 0.4091(7) 0.047(3) Uani 1 1 d . . . H10A H 0.7039 0.9340 0.4224 0.070 Uiso 1 1 calc R . . H10B H 0.7536 0.9721 0.3596 0.070 Uiso 1 1 calc R . . H10C H 0.7683 1.0294 0.4396 0.070 Uiso 1 1 calc R . . C11 C 1.1747(8) 0.6978(8) 0.2101(6) 0.037(3) Uani 1 1 d . . . H11A H 1.1737 0.6793 0.2563 0.044 Uiso 1 1 calc R . . H11B H 1.1826 0.6413 0.1733 0.044 Uiso 1 1 calc R . . C12 C 1.2587(9) 0.7632(9) 0.2103(7) 0.049(3) Uani 1 1 d . . . H12 H 1.2616 0.7800 0.1630 0.058 Uiso 1 1 calc R . . C13 C 1.3475(9) 0.7104(10) 0.2206(9) 0.060(4) Uani 1 1 d . . . H13A H 1.4043 0.7489 0.2148 0.090 Uiso 1 1 calc R . . H13B H 1.3453 0.6520 0.1851 0.090 Uiso 1 1 calc R . . H13C H 1.3482 0.6974 0.2681 0.090 Uiso 1 1 calc R . . C14 C 1.2616(9) 0.8489(9) 0.2649(7) 0.046(3) Uani 1 1 d . . . H14A H 1.2015 0.8765 0.2646 0.070 Uiso 1 1 calc R . . H14B H 1.3120 0.8925 0.2552 0.070 Uiso 1 1 calc R . . H14C H 1.2731 0.8351 0.3113 0.070 Uiso 1 1 calc R . . C15 C 1.1019(8) 0.9402(7) 0.0556(6) 0.034(2) Uani 1 1 d . . . H15A H 1.1137 0.8988 0.0097 0.040 Uiso 1 1 calc R . . H15B H 1.0730 0.9943 0.0448 0.040 Uiso 1 1 calc R . . C16 C 1.1961(8) 0.9749(8) 0.0914(7) 0.039(3) Uani 1 1 d . . . H16 H 1.2256 0.9204 0.1024 0.047 Uiso 1 1 calc R . . C17 C 1.2627(9) 1.0185(9) 0.0452(7) 0.047(3) Uani 1 1 d . . . H17A H 1.2729 0.9730 0.0016 0.071 Uiso 1 1 calc R . . H17B H 1.3226 1.0385 0.0709 0.071 Uiso 1 1 calc R . . H17C H 1.2355 1.0722 0.0333 0.071 Uiso 1 1 calc R . . C18 C 1.1836(9) 1.0443(9) 0.1629(7) 0.048(3) Uani 1 1 d . . . H18A H 1.1499 1.0961 0.1542 0.072 Uiso 1 1 calc R . . H18B H 1.2453 1.0678 0.1846 0.072 Uiso 1 1 calc R . . H18C H 1.1479 1.0127 0.1948 0.072 Uiso 1 1 calc R . . C19 C 0.8426(10) 1.0831(7) 0.2379(6) 0.044(3) Uani 1 1 d . . . H19A H 0.7940 1.0993 0.2069 0.052 Uiso 1 1 calc R . . H19B H 0.8154 1.0875 0.2852 0.052 Uiso 1 1 calc R . . C20 C 0.9218(10) 1.1557(9) 0.2454(7) 0.052(3) Uani 1 1 d . . . H20 H 0.9790 1.1294 0.2603 0.063 Uiso 1 1 calc R . . C21 C 0.9410(16) 1.1838(14) 0.1786(10) 0.098(7) Uani 1 1 d . . . H21A H 0.9558 1.1297 0.1426 0.147 Uiso 1 1 calc R . . H21B H 0.9943 1.2305 0.1855 0.147 Uiso 1 1 calc R . . H21C H 0.8857 1.2098 0.1628 0.147 Uiso 1 1 calc R . . C22 C 0.9014(11) 1.2403(9) 0.3042(10) 0.072(5) Uani 1 1 d . . . H22A H 0.9570 1.2843 0.3131 0.108 Uiso 1 1 calc R . . H22B H 0.8858 1.2196 0.3477 0.108 Uiso 1 1 calc R . . H22C H 0.8487 1.2705 0.2890 0.108 Uiso 1 1 calc R . . C23 C 0.5942(7) 0.8636(7) 0.0933(6) 0.029(2) Uani 1 1 d . . . H23A H 0.5815 0.9154 0.1328 0.035 Uiso 1 1 calc R . . H23B H 0.6007 0.8892 0.0503 0.035 Uiso 1 1 calc R . . C24 C 0.5084(7) 0.7933(8) 0.0820(7) 0.039(3) Uani 1 1 d . . . H24 H 0.5045 0.7652 0.1246 0.047 Uiso 1 1 calc R . . C25 C 0.5153(10) 0.7157(9) 0.0185(8) 0.058(4) Uani 1 1 d . . . H25A H 0.4570 0.6755 0.0121 0.086 Uiso 1 1 calc R . . H25B H 0.5678 0.6797 0.0257 0.086 Uiso 1 1 calc R . . H25C H 0.5254 0.7414 -0.0236 0.086 Uiso 1 1 calc R . . C26 C 0.4192(8) 0.8419(9) 0.0777(6) 0.041(3) Uani 1 1 d . . . H26A H 0.4218 0.8719 0.0373 0.062 Uiso 1 1 calc R . . H26B H 0.4135 0.8886 0.1214 0.062 Uiso 1 1 calc R . . H26C H 0.3649 0.7963 0.0716 0.062 Uiso 1 1 calc R . . C27 C 0.6320(8) 0.6110(7) 0.2402(6) 0.036(3) Uani 1 1 d . . . H27A H 0.6598 0.5775 0.2734 0.043 Uiso 1 1 calc R . . H27B H 0.5910 0.6551 0.2684 0.043 Uiso 1 1 calc R . . C28 C 0.5726(16) 0.5449(18) 0.1918(9) 0.153(13) Uani 1 1 d . . . H28 H 0.6186 0.4969 0.1900 0.183 Uiso 1 1 calc R . . C29 C 0.5648(15) 0.5268(13) 0.1212(8) 0.104(8) Uani 1 1 d . . . H29A H 0.5054 0.5471 0.1068 0.156 Uiso 1 1 calc R . . H29B H 0.5666 0.4601 0.1025 0.156 Uiso 1 1 calc R . . H29C H 0.6169 0.5601 0.1024 0.156 Uiso 1 1 calc R . . C30 C 0.5010(16) 0.4892(15) 0.2274(9) 0.138(12) Uani 1 1 d . . . H30A H 0.4509 0.5282 0.2463 0.206 Uiso 1 1 calc R . . H30B H 0.5319 0.4686 0.2660 0.206 Uiso 1 1 calc R . . H30C H 0.4743 0.4351 0.1925 0.206 Uiso 1 1 calc R . . C31 C 0.8614(8) 0.6985(7) -0.0821(5) 0.031(2) Uani 1 1 d . . . H31A H 0.8744 0.7541 -0.1021 0.037 Uiso 1 1 calc R . . H31B H 0.9151 0.6600 -0.0931 0.037 Uiso 1 1 calc R . . C32 C 0.7740(10) 0.6433(10) -0.1211(6) 0.053(4) Uani 1 1 d . . . H32 H 0.7457 0.6020 -0.0910 0.063 Uiso 1 1 calc R . . C33 C 0.8033(15) 0.5816(11) -0.1930(8) 0.082(6) Uani 1 1 d . . . H33A H 0.8383 0.6206 -0.2203 0.123 Uiso 1 1 calc R . . H33B H 0.7471 0.5515 -0.2202 0.123 Uiso 1 1 calc R . . H33C H 0.8428 0.5343 -0.1833 0.123 Uiso 1 1 calc R . . C34 C 0.7022(13) 0.7051(13) -0.1365(9) 0.082(5) Uani 1 1 d . . . H34A H 0.6930 0.7525 -0.0938 0.123 Uiso 1 1 calc R . . H34B H 0.6429 0.6682 -0.1512 0.123 Uiso 1 1 calc R . . H34C H 0.7238 0.7350 -0.1745 0.123 Uiso 1 1 calc R . . C35 C 0.9072(8) 0.4754(7) 0.0831(5) 0.031(2) Uani 1 1 d . . . H35A H 0.9604 0.4706 0.0508 0.037 Uiso 1 1 calc R . . H35B H 0.9265 0.4512 0.1245 0.037 Uiso 1 1 calc R . . C36 C 0.8296(9) 0.4122(8) 0.0465(8) 0.050(4) Uani 1 1 d . . . H36 H 0.7843 0.4073 0.0847 0.060 Uiso 1 1 calc R . . C37 C 0.8586(9) 0.3144(8) 0.0218(8) 0.049(3) Uani 1 1 d . . . H37A H 0.8029 0.2706 0.0151 0.073 Uiso 1 1 calc R . . H37B H 0.9009 0.3001 0.0574 0.073 Uiso 1 1 calc R . . H37C H 0.8908 0.3093 -0.0231 0.073 Uiso 1 1 calc R . . C38 C 0.7747(14) 0.4414(10) -0.0064(12) 0.110(9) Uani 1 1 d . . . H38A H 0.7323 0.4867 0.0168 0.165 Uiso 1 1 calc R . . H38B H 0.7381 0.3876 -0.0351 0.165 Uiso 1 1 calc R . . H38C H 0.8165 0.4696 -0.0369 0.165 Uiso 1 1 calc R . . C39 C 0.5613(7) 0.2348(7) 0.4246(6) 0.031(2) Uani 1 1 d . . . C40 C 0.6553(8) 0.2197(7) 0.4265(5) 0.031(2) Uani 1 1 d . . . C41 C 0.7169(8) 0.2570(8) 0.4827(6) 0.036(3) Uani 1 1 d . . . C42 C 0.6831(9) 0.3108(8) 0.5436(6) 0.041(3) Uani 1 1 d . . . C43 C 0.5903(9) 0.3248(7) 0.5458(5) 0.037(3) Uani 1 1 d . . . C44 C 0.5320(8) 0.2888(7) 0.4884(5) 0.031(2) Uani 1 1 d . . . C45 C 0.3899(8) 0.2241(7) 0.3529(5) 0.029(2) Uani 1 1 d . . . C46 C 0.3834(8) 0.3205(7) 0.3615(6) 0.034(3) Uani 1 1 d . . . C47 C 0.3001(8) 0.3616(7) 0.3620(6) 0.034(3) Uani 1 1 d . . . C48 C 0.2176(7) 0.3068(9) 0.3520(7) 0.040(3) Uani 1 1 d . . . C49 C 0.2187(8) 0.2131(8) 0.3422(6) 0.036(3) Uani 1 1 d . . . C50 C 0.3060(8) 0.1738(7) 0.3424(5) 0.027(2) Uani 1 1 d . . . C51 C 0.4948(7) 0.0759(7) 0.3548(5) 0.024(2) Uani 1 1 d . . . C52 C 0.5452(7) 0.0068(7) 0.3104(5) 0.030(2) Uani 1 1 d . . . C53 C 0.5439(8) -0.0820(7) 0.3178(6) 0.036(3) Uani 1 1 d . . . C54 C 0.4938(8) -0.1108(7) 0.3711(6) 0.033(2) Uani 1 1 d . . . C55 C 0.4448(7) -0.0485(8) 0.4151(5) 0.029(2) Uani 1 1 d . . . C56 C 0.4491(7) 0.0423(7) 0.4063(5) 0.026(2) Uani 1 1 d . . . C57 C 0.5429(7) 0.2090(8) 0.2791(5) 0.029(2) Uani 1 1 d . . . C58 C 0.5054(8) 0.1586(8) 0.2139(5) 0.032(2) Uani 1 1 d . . . C59 C 0.5401(9) 0.1664(10) 0.1503(6) 0.052(4) Uani 1 1 d . . . C60 C 0.6141(9) 0.2309(11) 0.1486(6) 0.055(4) Uani 1 1 d . . . C61 C 0.6507(8) 0.2854(10) 0.2097(6) 0.044(3) Uani 1 1 d . . . C62 C 0.6131(8) 0.2731(8) 0.2728(5) 0.036(3) Uani 1 1 d . . . B1 B 0.4956(9) 0.1854(8) 0.3519(6) 0.027(3) Uani 1 1 d . . . O1 O 0.8805(5) 0.9061(5) 0.2660(3) 0.0329(17) Uani 1 1 d U . . O2 O 1.0168(5) 0.7901(5) 0.2695(3) 0.0269(15) Uani 1 1 d . . . O3 O 0.7852(5) 0.7486(5) 0.2793(4) 0.0335(18) Uani 1 1 d . . . O4 O 0.9581(5) 0.9512(5) 0.1558(4) 0.0348(18) Uani 1 1 d . . . O5 O 0.7579(5) 0.7747(5) 0.0406(4) 0.0328(17) Uani 1 1 d . . . O6 O 0.7750(5) 0.9079(5) 0.1556(4) 0.0296(16) Uani 1 1 d . . . O7 O 0.6914(5) 0.7443(5) 0.1598(3) 0.0299(16) Uani 1 1 d . . . O9 O 0.8032(5) 0.6135(4) 0.1678(4) 0.0274(16) Uani 1 1 d . . . O10 O 1.0659(5) 0.8120(5) 0.1430(4) 0.0324(17) Uani 1 1 d . . . O11 O 0.9852(5) 0.6522(5) 0.1601(4) 0.0340(17) Uani 1 1 d . . . O12 O 0.8746(5) 0.6487(5) 0.0500(4) 0.0346(17) Uani 1 1 d . . . O13 O 0.9406(5) 0.8160(5) 0.0418(4) 0.0303(16) Uani 1 1 d . . . F1 F 0.6944(4) 0.1682(4) 0.3686(3) 0.0366(15) Uani 1 1 d . . . F2 F 0.8086(5) 0.2400(5) 0.4795(4) 0.0528(19) Uani 1 1 d . . . F3 F 0.7411(6) 0.3441(5) 0.6002(4) 0.056(2) Uani 1 1 d . . . F4 F 0.5559(5) 0.3760(4) 0.6048(3) 0.0490(18) Uani 1 1 d . . . F5 F 0.4413(5) 0.3045(4) 0.4965(3) 0.0385(15) Uani 1 1 d . . . F6 F 0.4622(4) 0.3782(4) 0.3714(3) 0.0372(15) Uani 1 1 d . . . F7 F 0.2990(5) 0.4536(5) 0.3703(4) 0.0505(18) Uani 1 1 d . . . F8 F 0.1346(5) 0.3454(5) 0.3525(4) 0.0516(18) Uani 1 1 d . . . F9 F 0.1389(5) 0.1581(5) 0.3329(4) 0.0469(17) Uani 1 1 d . . . F10 F 0.2998(4) 0.0807(4) 0.3303(3) 0.0378(15) Uani 1 1 d . . . F11 F 0.5985(4) 0.0295(4) 0.2591(3) 0.0368(15) Uani 1 1 d . . . F12 F 0.5934(5) -0.1431(4) 0.2731(3) 0.0430(16) Uani 1 1 d . . . F13 F 0.4940(5) -0.1997(4) 0.3761(4) 0.0454(17) Uani 1 1 d . . . F14 F 0.3969(4) -0.0752(4) 0.4672(3) 0.0357(15) Uani 1 1 d . . . F15 F 0.4016(4) 0.1008(4) 0.4559(3) 0.0319(14) Uani 1 1 d . . . F16 F 0.4329(5) 0.0945(5) 0.2125(3) 0.0434(16) Uani 1 1 d . . . F17 F 0.5018(6) 0.1122(7) 0.0886(4) 0.071(3) Uani 1 1 d . . . F18 F 0.6520(6) 0.2374(8) 0.0850(4) 0.084(3) Uani 1 1 d . . . F19 F 0.7231(5) 0.3479(6) 0.2085(4) 0.060(2) Uani 1 1 d . . . F20 F 0.6554(4) 0.3315(4) 0.3306(3) 0.0361(14) Uani 1 1 d . . . Si1 Si 0.8640(2) 0.95955(18) 0.20282(14) 0.0249(6) Uani 1 1 d . . . Si3 Si 1.0145(2) 0.8788(2) 0.09969(15) 0.0290(7) Uani 1 1 d . . . Si4 Si 1.05858(19) 0.73927(19) 0.19431(15) 0.0246(6) Uani 1 1 d . . . Si5 Si 0.70637(19) 0.82196(19) 0.11232(14) 0.0249(6) Uani 1 1 d . . . Si6 Si 0.85795(19) 0.73691(19) 0.01468(14) 0.0243(6) Uani 1 1 d . . . Si7 Si 0.8919(2) 0.60106(18) 0.11548(15) 0.0250(6) Uani 1 1 d . . . Si8 Si 0.72842(19) 0.68042(18) 0.21024(14) 0.0227(6) Uani 1 1 d . . . Ta1 Ta 0.90012(3) 0.81134(3) 0.31541(2) 0.02712(17) Uani 1 1 d . . . N1 N 0.9191(6) 0.6624(6) 0.3175(4) 0.028(2) Uani 1 1 d . . . C100 C 0.9273(16) 0.5854(15) 0.3114(10) 0.095(6) Uani 1 1 d . . . C101 C 0.943(2) 0.4845(18) 0.3016(16) 0.147(10) Uani 1 1 d U . . H10D H 1.0014 0.4781 0.3268 0.221 Uiso 1 1 calc R . . H10E H 0.9486 0.4573 0.2511 0.221 Uiso 1 1 calc R . . H10F H 0.8907 0.4524 0.3206 0.221 Uiso 1 1 calc R . . N2 N 0.6389(11) 0.5036(10) 0.4488(9) 0.090(5) Uani 1 1 d . . . C200 C 0.7334(18) 0.5084(15) 0.4456(13) 0.108(7) Uani 1 1 d U . . C201 C 0.8157(18) 0.5095(18) 0.4452(14) 0.128(8) Uani 1 1 d U . . H20A H 0.8385 0.4897 0.4871 0.193 Uiso 1 1 calc R . . H20B H 0.8424 0.5725 0.4458 0.193 Uiso 1 1 calc R . . H20C H 0.8347 0.4672 0.4024 0.193 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 C1 0.031(4) 0.030(4) 0.009(3) -0.002(3) 0.004(3) 0.004(3) C2 0.038(6) 0.031(5) 0.012(5) -0.006(4) 0.004(4) 0.006(5) C3 0.032(6) 0.032(5) 0.017(5) -0.002(4) -0.001(4) 0.005(5) C4 0.044(6) 0.023(5) 0.014(5) -0.012(4) 0.004(5) 0.003(5) C5 0.032(6) 0.032(5) 0.013(5) -0.011(4) 0.011(4) 0.009(4) C6 0.039(7) 0.042(6) 0.033(6) 0.005(5) 0.006(5) -0.003(5) C7 0.056(8) 0.031(6) 0.038(7) -0.003(5) -0.011(6) 0.004(5) C8 0.043(7) 0.045(7) 0.037(7) 0.004(5) 0.004(6) 0.000(6) C9 0.067(9) 0.039(6) 0.027(6) -0.008(5) -0.003(6) -0.005(6) C10 0.037(7) 0.049(7) 0.049(8) -0.004(6) -0.001(6) 0.019(6) C11 0.034(6) 0.037(6) 0.038(6) -0.001(5) -0.006(5) 0.021(5) C12 0.042(7) 0.053(8) 0.046(7) -0.003(6) 0.005(6) 0.014(6) C13 0.026(7) 0.066(9) 0.081(11) 0.001(8) 0.013(7) 0.012(6) C14 0.037(7) 0.055(8) 0.043(7) 0.002(6) 0.009(6) 0.005(6) C15 0.034(6) 0.028(5) 0.036(6) 0.000(5) 0.006(5) 0.005(5) C16 0.036(6) 0.032(6) 0.054(7) 0.017(5) 0.017(6) 0.001(5) C17 0.038(7) 0.057(8) 0.054(8) 0.026(7) 0.005(6) 0.004(6) C18 0.040(7) 0.057(8) 0.044(7) 0.009(6) -0.003(6) -0.009(6) C19 0.086(10) 0.012(5) 0.030(6) -0.001(4) 0.004(6) 0.006(5) C20 0.055(8) 0.053(8) 0.048(8) 0.007(6) 0.019(7) 0.009(7) C21 0.131(17) 0.100(14) 0.079(12) 0.032(11) 0.062(12) 0.057(13) C22 0.064(10) 0.036(7) 0.108(14) -0.001(8) 0.004(9) 0.005(7) C23 0.030(6) 0.029(5) 0.027(5) 0.002(4) 0.007(5) 0.009(4) C24 0.022(6) 0.051(7) 0.045(7) 0.009(6) -0.007(5) 0.005(5) C25 0.042(8) 0.055(8) 0.065(9) -0.013(7) -0.007(7) 0.015(6) C26 0.033(6) 0.055(7) 0.032(6) 0.002(6) 0.009(5) 0.003(6) C27 0.035(6) 0.031(6) 0.040(6) 0.002(5) 0.012(5) 0.003(5) C28 0.144(19) 0.20(2) 0.049(10) -0.056(13) 0.043(11) -0.146(19) C29 0.139(18) 0.107(14) 0.049(10) 0.018(10) -0.045(11) -0.088(14) C30 0.147(19) 0.148(19) 0.063(11) -0.058(12) 0.059(12) -0.119(17) C31 0.038(6) 0.028(5) 0.022(5) -0.004(4) 0.010(5) 0.004(5) C32 0.073(10) 0.059(8) 0.017(6) -0.008(6) 0.001(6) -0.005(7) C33 0.132(16) 0.054(9) 0.047(9) -0.017(7) -0.011(10) 0.010(10) C34 0.079(12) 0.095(13) 0.062(11) -0.003(10) -0.009(9) -0.003(10) C35 0.036(6) 0.032(5) 0.023(5) -0.004(4) 0.006(5) 0.014(5) C36 0.040(7) 0.033(6) 0.064(9) -0.025(6) -0.002(7) 0.015(5) C37 0.047(7) 0.029(6) 0.064(9) -0.005(6) 0.012(7) 0.002(5) C38 0.107(15) 0.042(8) 0.152(19) -0.039(10) -0.097(15) 0.014(9) C39 0.026(6) 0.029(5) 0.038(6) 0.005(5) 0.012(5) -0.001(4) C40 0.051(7) 0.025(5) 0.017(5) -0.002(4) 0.003(5) 0.016(5) C41 0.034(6) 0.038(6) 0.035(6) 0.002(5) 0.006(5) 0.001(5) C42 0.057(8) 0.035(6) 0.029(6) 0.008(5) -0.020(6) -0.007(6) C43 0.057(8) 0.032(6) 0.018(5) -0.005(4) 0.006(5) 0.005(5) C44 0.033(6) 0.032(5) 0.025(5) 0.004(4) 0.015(5) -0.004(5) C45 0.045(7) 0.029(5) 0.013(5) -0.003(4) 0.013(5) 0.007(5) C46 0.039(7) 0.033(6) 0.028(6) 0.003(5) 0.007(5) 0.001(5) C47 0.032(6) 0.030(6) 0.039(6) 0.003(5) 0.008(5) 0.007(5) C48 0.015(5) 0.060(8) 0.048(7) 0.012(6) 0.012(5) 0.018(5) C49 0.031(6) 0.037(6) 0.040(6) 0.006(5) 0.020(5) 0.005(5) C50 0.038(6) 0.034(6) 0.010(4) 0.005(4) 0.001(4) 0.004(5) C51 0.029(5) 0.029(5) 0.010(4) -0.002(4) 0.006(4) 0.005(4) C52 0.030(6) 0.040(6) 0.017(5) -0.002(4) 0.012(4) 0.004(5) C53 0.043(7) 0.029(6) 0.033(6) -0.001(5) 0.014(5) 0.011(5) C54 0.042(7) 0.025(5) 0.030(6) 0.003(4) -0.001(5) 0.006(5) C55 0.015(5) 0.048(6) 0.024(5) 0.008(5) 0.005(4) 0.006(4) C56 0.032(6) 0.027(5) 0.016(5) -0.004(4) 0.006(4) 0.013(4) C57 0.024(5) 0.045(6) 0.019(5) 0.008(5) 0.006(4) 0.014(5) C58 0.031(6) 0.041(6) 0.022(5) 0.002(5) 0.007(5) -0.001(5) C59 0.049(8) 0.076(9) 0.024(6) 0.002(6) 0.002(6) -0.017(7) C60 0.046(8) 0.107(11) 0.011(5) 0.023(6) 0.005(5) -0.017(8) C61 0.033(6) 0.074(9) 0.023(6) 0.014(6) -0.001(5) -0.016(6) C62 0.043(7) 0.054(7) 0.012(5) 0.004(5) -0.001(5) 0.007(6) B1 0.034(7) 0.033(6) 0.013(5) -0.002(5) 0.006(5) 0.007(5) O1 0.038(4) 0.038(4) 0.014(3) -0.016(3) 0.010(3) 0.004(3) O2 0.026(4) 0.034(4) 0.019(3) 0.000(3) 0.007(3) 0.007(3) O3 0.028(4) 0.033(4) 0.029(4) -0.016(3) 0.015(3) -0.001(3) O4 0.036(4) 0.031(4) 0.030(4) -0.011(3) 0.015(3) 0.003(3) O5 0.031(4) 0.043(4) 0.021(4) -0.003(3) 0.012(3) 0.008(3) O6 0.030(4) 0.031(4) 0.026(4) 0.001(3) 0.009(3) 0.004(3) O7 0.035(4) 0.034(4) 0.019(3) -0.001(3) 0.013(3) 0.011(3) O9 0.026(4) 0.021(3) 0.032(4) -0.002(3) 0.003(3) 0.005(3) O10 0.022(4) 0.038(4) 0.031(4) -0.007(3) 0.008(3) 0.003(3) O11 0.033(4) 0.032(4) 0.032(4) -0.005(3) 0.008(3) 0.001(3) O12 0.036(4) 0.039(4) 0.025(4) -0.001(3) 0.009(3) 0.002(3) O13 0.028(4) 0.032(4) 0.027(4) -0.002(3) 0.003(3) 0.004(3) F1 0.037(4) 0.039(3) 0.032(3) 0.000(3) 0.007(3) 0.011(3) F2 0.036(4) 0.059(4) 0.061(5) 0.006(4) -0.007(4) 0.007(3) F3 0.070(5) 0.051(4) 0.041(4) 0.003(3) -0.014(4) -0.006(4) F4 0.079(5) 0.034(3) 0.027(3) -0.009(3) 0.014(3) 0.002(3) F5 0.046(4) 0.041(4) 0.025(3) -0.003(3) 0.012(3) 0.011(3) F6 0.032(3) 0.035(3) 0.045(4) 0.006(3) 0.008(3) 0.005(3) F7 0.049(4) 0.037(4) 0.066(5) 0.009(3) 0.008(4) 0.012(3) F8 0.036(4) 0.062(5) 0.059(5) 0.013(4) 0.008(3) 0.017(3) F9 0.033(4) 0.050(4) 0.057(4) 0.010(3) 0.006(3) 0.000(3) F10 0.036(4) 0.037(3) 0.039(4) 0.005(3) 0.004(3) 0.005(3) F11 0.044(4) 0.037(3) 0.026(3) -0.003(3) 0.023(3) 0.009(3) F12 0.044(4) 0.041(4) 0.039(4) -0.008(3) 0.021(3) 0.017(3) F13 0.062(5) 0.027(3) 0.047(4) 0.004(3) 0.016(4) 0.016(3) F14 0.046(4) 0.031(3) 0.033(3) 0.008(3) 0.018(3) 0.011(3) F15 0.037(3) 0.033(3) 0.024(3) -0.002(2) 0.016(3) 0.012(3) F16 0.040(4) 0.059(4) 0.028(3) 0.004(3) 0.010(3) -0.002(3) F17 0.061(5) 0.113(7) 0.027(4) 0.002(4) 0.001(4) -0.025(5) F18 0.071(6) 0.137(8) 0.031(4) 0.012(5) 0.009(4) -0.049(6) F19 0.047(4) 0.092(6) 0.037(4) 0.018(4) 0.008(3) -0.028(4) F20 0.034(3) 0.043(4) 0.029(3) 0.006(3) 0.005(3) -0.002(3) Si1 0.0306(15) 0.0220(13) 0.0182(13) -0.0053(11) 0.0091(12) 0.0047(11) Si3 0.0262(15) 0.0318(15) 0.0247(15) -0.0033(12) 0.0100(12) 0.0011(12) Si4 0.0205(14) 0.0257(14) 0.0236(14) -0.0044(11) 0.0056(11) 0.0042(11) Si5 0.0252(15) 0.0271(14) 0.0201(13) -0.0017(11) 0.0067(12) 0.0071(11) Si6 0.0247(14) 0.0284(14) 0.0157(13) -0.0050(11) 0.0084(11) 0.0036(11) Si7 0.0266(15) 0.0209(13) 0.0240(14) -0.0043(11) 0.0066(12) 0.0053(11) Si8 0.0232(14) 0.0231(13) 0.0185(13) -0.0039(11) 0.0087(11) 0.0042(11) Ta1 0.0276(3) 0.0272(2) 0.0219(2) -0.00603(17) 0.00567(17) 0.00404(17) N1 0.047(6) 0.016(4) 0.017(4) -0.008(3) 0.000(4) 0.004(4) C100 0.115(16) 0.091(15) 0.074(13) 0.008(11) 0.022(12) -0.009(13) C101 0.165(13) 0.129(12) 0.148(13) 0.028(9) 0.015(9) 0.022(9) N2 0.086(11) 0.065(9) 0.110(13) -0.003(8) 0.025(9) 0.011(8) C200 0.097(10) 0.091(9) 0.122(11) -0.004(8) 0.003(9) 0.006(8) C201 0.115(11) 0.126(11) 0.135(12) 0.007(9) 0.017(9) 0.003(9) _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 C5 1.414(14) . ? C1 C2 1.433(14) . ? C1 C6 1.502(15) . ? C1 Ta1 2.444(9) . ? C2 C3 1.403(15) . ? C2 C7 1.508(15) . ? C2 Ta1 2.472(10) . ? C3 C4 1.480(15) . ? C3 C8 1.495(16) . ? C3 Ta1 2.474(10) . ? C4 C5 1.420(15) . ? C4 C9 1.470(16) . ? C4 Ta1 2.415(9) . ? C5 C10 1.509(15) . ? C5 Ta1 2.416(9) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.488(17) . ? C11 Si4 1.861(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C14 1.464(17) . ? C12 C13 1.575(18) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.512(16) . ? C15 Si3 1.821(11) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.518(16) . ? C16 C18 1.558(17) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.487(18) . ? C19 Si1 1.862(10) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.46(2) . ? C20 C22 1.549(19) . ? C20 H20 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.534(15) . ? C23 Si5 1.824(11) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.501(17) . ? C24 C26 1.523(16) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.423(17) . ? C27 Si8 1.836(11) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.34(2) . ? C28 C30 1.53(2) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.538(16) . ? C31 Si6 1.839(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C34 1.50(2) . ? C32 C33 1.572(18) . ? C32 H32 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.469(15) . ? C35 Si7 1.864(10) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C38 1.44(2) . ? C36 C37 1.518(15) . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.382(15) . ? C39 C44 1.407(14) . ? C39 B1 1.681(16) . ? C40 F1 1.363(11) . ? C40 C41 1.383(15) . ? C41 F2 1.355(13) . ? C41 C42 1.388(16) . ? C42 F3 1.349(13) . ? C42 C43 1.360(18) . ? C43 F4 1.350(12) . ? C43 C44 1.368(16) . ? C44 F5 1.343(12) . ? C45 C50 1.356(15) . ? C45 C46 1.414(15) . ? C45 B1 1.657(16) . ? C46 F6 1.350(12) . ? C46 C47 1.378(16) . ? C47 F7 1.341(12) . ? C47 C48 1.371(16) . ? C48 F8 1.356(12) . ? C48 C49 1.363(16) . ? C49 F9 1.341(13) . ? C49 C50 1.419(15) . ? C50 F10 1.346(12) . ? C51 C56 1.360(14) . ? C51 C52 1.434(13) . ? C51 B1 1.637(15) . ? C52 F11 1.344(11) . ? C52 C53 1.354(15) . ? C53 F12 1.359(12) . ? C53 C54 1.387(16) . ? C54 F13 1.343(12) . ? C54 C55 1.358(15) . ? C55 F14 1.339(12) . ? C55 C56 1.390(15) . ? C56 F15 1.373(10) . ? C57 C62 1.357(16) . ? C57 C58 1.399(15) . ? C57 B1 1.663(15) . ? C58 F16 1.352(12) . ? C58 C59 1.358(16) . ? C59 F17 1.371(14) . ? C59 C60 1.380(18) . ? C60 C61 1.354(17) . ? C60 F18 1.371(13) . ? C61 F19 1.343(13) . ? C61 C62 1.383(15) . ? C62 F20 1.363(12) . ? O1 Si1 1.619(8) . ? O1 Ta1 1.897(8) . ? O2 Si4 1.631(7) . ? O2 Ta1 1.917(7) . ? O3 Si8 1.655(7) . ? O3 Ta1 1.879(7) . ? O4 Si3 1.623(7) . ? O4 Si1 1.634(7) . ? O5 Si6 1.623(7) . ? O5 Si5 1.627(7) . ? O6 Si1 1.603(7) . ? O6 Si5 1.621(7) . ? O7 Si8 1.610(8) . ? O7 Si5 1.625(8) . ? O9 Si8 1.623(7) . ? O9 Si7 1.630(7) . ? O10 Si4 1.615(8) . ? O10 Si3 1.636(8) . ? O11 Si4 1.620(7) . ? O11 Si7 1.627(8) . ? O12 Si7 1.603(8) . ? O12 Si6 1.632(8) . ? O13 Si6 1.603(7) . ? O13 Si3 1.617(7) . ? Ta1 N1 2.255(9) . ? N1 C100 1.14(2) . ? C100 C101 1.50(3) . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? N2 C200 1.35(3) . ? C200 C201 1.18(3) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 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 C5 C1 C2 108.0(9) . . ? C5 C1 C6 125.8(10) . . ? C2 C1 C6 126.3(9) . . ? C5 C1 Ta1 72.0(5) . . ? C2 C1 Ta1 74.1(5) . . ? C6 C1 Ta1 120.7(7) . . ? C3 C2 C1 109.2(9) . . ? C3 C2 C7 124.9(10) . . ? C1 C2 C7 124.9(10) . . ? C3 C2 Ta1 73.6(6) . . ? C1 C2 Ta1 72.0(5) . . ? C7 C2 Ta1 129.9(7) . . ? C2 C3 C4 107.0(9) . . ? C2 C3 C8 126.8(10) . . ? C4 C3 C8 126.2(10) . . ? C2 C3 Ta1 73.5(6) . . ? C4 C3 Ta1 70.2(5) . . ? C8 C3 Ta1 121.3(7) . . ? C5 C4 C9 129.8(11) . . ? C5 C4 C3 106.9(9) . . ? C9 C4 C3 123.2(10) . . ? C5 C4 Ta1 73.0(5) . . ? C9 C4 Ta1 121.2(7) . . ? C3 C4 Ta1 74.6(5) . . ? C1 C5 C4 109.0(9) . . ? C1 C5 C10 126.0(10) . . ? C4 C5 C10 125.0(10) . . ? C1 C5 Ta1 74.2(5) . . ? C4 C5 Ta1 72.9(5) . . ? C10 C5 Ta1 118.7(7) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 Si4 117.3(8) . . ? C12 C11 H11A 108.0 . . ? Si4 C11 H11A 108.0 . . ? C12 C11 H11B 108.0 . . ? Si4 C11 H11B 108.0 . . ? H11A C11 H11B 107.2 . . ? C14 C12 C11 115.4(11) . . ? C14 C12 C13 108.8(11) . . ? C11 C12 C13 107.5(11) . . ? C14 C12 H12 108.3 . . ? C11 C12 H12 108.3 . . ? C13 C12 H12 108.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Si3 120.4(8) . . ? C16 C15 H15A 107.2 . . ? Si3 C15 H15A 107.2 . . ? C16 C15 H15B 107.2 . . ? Si3 C15 H15B 107.2 . . ? H15A C15 H15B 106.9 . . ? C15 C16 C17 113.4(10) . . ? C15 C16 C18 110.4(9) . . ? C17 C16 C18 110.2(10) . . ? C15 C16 H16 107.5 . . ? C17 C16 H16 107.5 . . ? C18 C16 H16 107.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 Si1 119.7(10) . . ? C20 C19 H19A 107.4 . . ? Si1 C19 H19A 107.4 . . ? C20 C19 H19B 107.4 . . ? Si1 C19 H19B 107.4 . . ? H19A C19 H19B 106.9 . . ? C21 C20 C19 112.1(15) . . ? C21 C20 C22 110.9(13) . . ? C19 C20 C22 109.9(11) . . ? C21 C20 H20 107.9 . . ? C19 C20 H20 107.9 . . ? C22 C20 H20 107.9 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 Si5 117.2(7) . . ? C24 C23 H23A 108.0 . . ? Si5 C23 H23A 108.0 . . ? C24 C23 H23B 108.0 . . ? Si5 C23 H23B 108.0 . . ? H23A C23 H23B 107.2 . . ? C25 C24 C26 110.9(10) . . ? C25 C24 C23 113.0(10) . . ? C26 C24 C23 110.4(10) . . ? C25 C24 H24 107.4 . . ? C26 C24 H24 107.4 . . ? C23 C24 H24 107.4 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 Si8 121.9(10) . . ? C28 C27 H27A 106.9 . . ? Si8 C27 H27A 106.9 . . ? C28 C27 H27B 106.9 . . ? Si8 C27 H27B 106.9 . . ? H27A C27 H27B 106.7 . . ? C29 C28 C27 131.2(15) . . ? C29 C28 C30 114.6(13) . . ? C27 C28 C30 114.0(13) . . ? C29 C28 H28 91.2 . . ? C27 C28 H28 91.2 . . ? C30 C28 H28 91.2 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 Si6 117.7(8) . . ? C32 C31 H31A 107.9 . . ? Si6 C31 H31A 107.9 . . ? C32 C31 H31B 107.9 . . ? Si6 C31 H31B 107.9 . . ? H31A C31 H31B 107.2 . . ? C34 C32 C31 112.1(12) . . ? C34 C32 C33 108.7(12) . . ? C31 C32 C33 109.4(12) . . ? C34 C32 H32 108.9 . . ? C31 C32 H32 108.9 . . ? C33 C32 H32 108.9 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 Si7 120.6(8) . . ? C36 C35 H35A 107.2 . . ? Si7 C35 H35A 107.2 . . ? C36 C35 H35B 107.2 . . ? Si7 C35 H35B 107.2 . . ? H35A C35 H35B 106.8 . . ? C38 C36 C35 118.6(12) . . ? C38 C36 C37 112.5(11) . . ? C35 C36 C37 111.7(10) . . ? C38 C36 H36 104.1 . . ? C35 C36 H36 104.1 . . ? C37 C36 H36 104.1 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C44 112.8(10) . . ? C40 C39 B1 119.3(9) . . ? C44 C39 B1 127.9(9) . . ? F1 C40 C39 119.9(9) . . ? F1 C40 C41 115.2(10) . . ? C39 C40 C41 124.9(10) . . ? F2 C41 C40 121.0(10) . . ? F2 C41 C42 120.0(10) . . ? C40 C41 C42 119.0(10) . . ? F3 C42 C43 121.4(11) . . ? F3 C42 C41 119.9(11) . . ? C43 C42 C41 118.6(10) . . ? F4 C43 C42 119.5(10) . . ? F4 C43 C44 119.8(11) . . ? C42 C43 C44 120.7(10) . . ? F5 C44 C43 116.1(9) . . ? F5 C44 C39 119.9(9) . . ? C43 C44 C39 124.0(10) . . ? C50 C45 C46 113.8(10) . . ? C50 C45 B1 127.9(9) . . ? C46 C45 B1 118.2(9) . . ? F6 C46 C47 116.3(9) . . ? F6 C46 C45 119.7(10) . . ? C47 C46 C45 124.1(10) . . ? F7 C47 C48 119.8(10) . . ? F7 C47 C46 121.0(10) . . ? C48 C47 C46 119.2(10) . . ? F8 C48 C49 119.7(10) . . ? F8 C48 C47 120.4(11) . . ? C49 C48 C47 119.9(10) . . ? F9 C49 C48 121.1(10) . . ? F9 C49 C50 119.9(9) . . ? C48 C49 C50 119.1(10) . . ? F10 C50 C45 121.6(9) . . ? F10 C50 C49 114.5(9) . . ? C45 C50 C49 123.9(10) . . ? C56 C51 C52 112.0(9) . . ? C56 C51 B1 121.1(8) . . ? C52 C51 B1 126.7(9) . . ? F11 C52 C53 116.8(9) . . ? F11 C52 C51 119.9(9) . . ? C53 C52 C51 123.4(9) . . ? C52 C53 F12 119.5(10) . . ? C52 C53 C54 120.8(10) . . ? F12 C53 C54 119.7(9) . . ? F13 C54 C55 122.6(10) . . ? F13 C54 C53 118.7(10) . . ? C55 C54 C53 118.6(10) . . ? F14 C55 C54 119.3(10) . . ? F14 C55 C56 122.0(9) . . ? C54 C55 C56 118.7(9) . . ? C51 C56 F15 119.5(9) . . ? C51 C56 C55 126.5(9) . . ? F15 C56 C55 114.0(8) . . ? C62 C57 C58 113.2(9) . . ? C62 C57 B1 129.3(9) . . ? C58 C57 B1 117.5(9) . . ? F16 C58 C59 116.4(10) . . ? F16 C58 C57 119.4(9) . . ? C59 C58 C57 124.1(11) . . ? C58 C59 F17 120.8(11) . . ? C58 C59 C60 118.8(11) . . ? F17 C59 C60 120.3(11) . . ? C61 C60 F18 120.4(11) . . ? C61 C60 C59 120.1(10) . . ? F18 C60 C59 119.5(11) . . ? F19 C61 C60 120.4(10) . . ? F19 C61 C62 121.3(10) . . ? C60 C61 C62 118.3(11) . . ? C57 C62 F20 121.6(9) . . ? C57 C62 C61 125.3(10) . . ? F20 C62 C61 113.1(10) . . ? C51 B1 C45 113.8(9) . . ? C51 B1 C57 113.2(8) . . ? C45 B1 C57 104.6(8) . . ? C51 B1 C39 100.9(8) . . ? C45 B1 C39 113.0(8) . . ? C57 B1 C39 111.6(9) . . ? Si1 O1 Ta1 161.9(4) . . ? Si4 O2 Ta1 141.0(4) . . ? Si8 O3 Ta1 146.1(4) . . ? Si3 O4 Si1 142.8(5) . . ? Si6 O5 Si5 140.5(5) . . ? Si1 O6 Si5 157.8(5) . . ? Si8 O7 Si5 153.0(5) . . ? Si8 O9 Si7 148.7(5) . . ? Si4 O10 Si3 149.4(5) . . ? Si4 O11 Si7 155.5(5) . . ? Si7 O12 Si6 153.5(5) . . ? Si6 O13 Si3 154.9(5) . . ? O6 Si1 O1 108.1(4) . . ? O6 Si1 O4 110.1(4) . . ? O1 Si1 O4 106.6(4) . . ? O6 Si1 C19 109.6(5) . . ? O1 Si1 C19 111.6(5) . . ? O4 Si1 C19 110.8(5) . . ? O13 Si3 O4 109.0(4) . . ? O13 Si3 O10 109.3(4) . . ? O4 Si3 O10 108.2(4) . . ? O13 Si3 C15 109.9(5) . . ? O4 Si3 C15 110.7(5) . . ? O10 Si3 C15 109.7(5) . . ? O10 Si4 O11 109.8(4) . . ? O10 Si4 O2 108.6(4) . . ? O11 Si4 O2 107.2(4) . . ? O10 Si4 C11 111.6(5) . . ? O11 Si4 C11 110.0(4) . . ? O2 Si4 C11 109.6(5) . . ? O6 Si5 O7 109.0(4) . . ? O6 Si5 O5 108.4(4) . . ? O7 Si5 O5 107.4(4) . . ? O6 Si5 C23 109.5(4) . . ? O7 Si5 C23 110.3(4) . . ? O5 Si5 C23 112.2(4) . . ? O13 Si6 O5 110.0(4) . . ? O13 Si6 O12 108.6(4) . . ? O5 Si6 O12 107.9(4) . . ? O13 Si6 C31 109.5(4) . . ? O5 Si6 C31 112.4(5) . . ? O12 Si6 C31 108.4(4) . . ? O12 Si7 O11 108.9(4) . . ? O12 Si7 O9 109.9(4) . . ? O11 Si7 O9 108.3(4) . . ? O12 Si7 C35 110.3(4) . . ? O11 Si7 C35 109.9(4) . . ? O9 Si7 C35 109.5(4) . . ? O7 Si8 O9 109.0(4) . . ? O7 Si8 O3 108.4(4) . . ? O9 Si8 O3 107.2(4) . . ? O7 Si8 C27 111.9(5) . . ? O9 Si8 C27 110.3(4) . . ? O3 Si8 C27 109.9(5) . . ? O3 Ta1 O1 90.4(3) . . ? O3 Ta1 O2 123.5(3) . . ? O1 Ta1 O2 90.4(3) . . ? O3 Ta1 N1 76.2(3) . . ? O1 Ta1 N1 151.5(3) . . ? O2 Ta1 N1 76.9(3) . . ? O3 Ta1 C4 132.2(3) . . ? O1 Ta1 C4 80.0(3) . . ? O2 Ta1 C4 103.4(3) . . ? N1 Ta1 C4 127.6(3) . . ? O3 Ta1 C5 99.0(3) . . ? O1 Ta1 C5 86.0(3) . . ? O2 Ta1 C5 137.3(3) . . ? N1 Ta1 C5 120.6(3) . . ? C4 Ta1 C5 34.2(4) . . ? O3 Ta1 C1 89.8(3) . . ? O1 Ta1 C1 118.7(3) . . ? O2 Ta1 C1 136.7(3) . . ? N1 Ta1 C1 86.8(3) . . ? C4 Ta1 C1 56.7(3) . . ? C5 Ta1 C1 33.8(3) . . ? O3 Ta1 C2 114.3(3) . . ? O1 Ta1 C2 136.4(3) . . ? O2 Ta1 C2 102.9(3) . . ? N1 Ta1 C2 72.0(3) . . ? C4 Ta1 C2 56.6(3) . . ? C5 Ta1 C2 56.2(3) . . ? C1 Ta1 C2 33.9(3) . . ? O3 Ta1 C3 145.4(3) . . ? O1 Ta1 C3 110.1(3) . . ? O2 Ta1 C3 85.1(3) . . ? N1 Ta1 C3 94.4(3) . . ? C4 Ta1 C3 35.2(3) . . ? C5 Ta1 C3 56.9(3) . . ? C1 Ta1 C3 56.1(3) . . ? C2 Ta1 C3 33.0(3) . . ? C100 N1 Ta1 173.2(12) . . ? N1 C100 C101 177(2) . . ? C100 C101 H10D 109.5 . . ? C100 C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C100 C101 H10F 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C201 C200 N2 176(3) . . ? C200 C201 H20A 109.5 . . ? C200 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? C200 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 0.1(10) . . . . ? C6 C1 C2 C3 -178.7(9) . . . . ? Ta1 C1 C2 C3 64.7(7) . . . . ? C5 C1 C2 C7 168.9(9) . . . . ? C6 C1 C2 C7 -9.9(15) . . . . ? Ta1 C1 C2 C7 -126.6(9) . . . . ? C5 C1 C2 Ta1 -64.5(6) . . . . ? C6 C1 C2 Ta1 116.7(10) . . . . ? C1 C2 C3 C4 -1.0(10) . . . . ? C7 C2 C3 C4 -169.8(9) . . . . ? Ta1 C2 C3 C4 62.6(6) . . . . ? C1 C2 C3 C8 179.3(10) . . . . ? C7 C2 C3 C8 10.6(16) . . . . ? Ta1 C2 C3 C8 -117.0(10) . . . . ? C1 C2 C3 Ta1 -63.6(6) . . . . ? C7 C2 C3 Ta1 127.6(10) . . . . ? C2 C3 C4 C5 1.5(10) . . . . ? C8 C3 C4 C5 -178.8(10) . . . . ? Ta1 C3 C4 C5 66.3(6) . . . . ? C2 C3 C4 C9 177.7(9) . . . . ? C8 C3 C4 C9 -2.6(15) . . . . ? Ta1 C3 C4 C9 -117.5(9) . . . . ? C2 C3 C4 Ta1 -64.8(6) . . . . ? C8 C3 C4 Ta1 114.9(10) . . . . ? C2 C1 C5 C4 0.9(10) . . . . ? C6 C1 C5 C4 179.7(9) . . . . ? Ta1 C1 C5 C4 -65.1(6) . . . . ? C2 C1 C5 C10 -179.7(9) . . . . ? C6 C1 C5 C10 -1.0(15) . . . . ? Ta1 C1 C5 C10 114.3(10) . . . . ? C2 C1 C5 Ta1 65.9(6) . . . . ? C6 C1 C5 Ta1 -115.3(9) . . . . ? C9 C4 C5 C1 -177.4(10) . . . . ? C3 C4 C5 C1 -1.5(10) . . . . ? Ta1 C4 C5 C1 65.9(6) . . . . ? C9 C4 C5 C10 3.3(16) . . . . ? C3 C4 C5 C10 179.1(9) . . . . ? Ta1 C4 C5 C10 -113.5(10) . . . . ? C9 C4 C5 Ta1 116.7(10) . . . . ? C3 C4 C5 Ta1 -67.4(6) . . . . ? Si4 C11 C12 C14 61.4(15) . . . . ? Si4 C11 C12 C13 -177.0(9) . . . . ? Si3 C15 C16 C17 176.0(8) . . . . ? Si3 C15 C16 C18 -59.8(12) . . . . ? Si1 C19 C20 C21 82.3(14) . . . . ? Si1 C19 C20 C22 -153.9(10) . . . . ? Si5 C23 C24 C25 -63.6(13) . . . . ? Si5 C23 C24 C26 171.6(8) . . . . ? Si8 C27 C28 C29 -9(5) . . . . ? Si8 C27 C28 C30 175.8(18) . . . . ? Si6 C31 C32 C34 84.0(13) . . . . ? Si6 C31 C32 C33 -155.3(10) . . . . ? Si7 C35 C36 C38 43.9(18) . . . . ? Si7 C35 C36 C37 177.3(9) . . . . ? C44 C39 C40 F1 179.8(9) . . . . ? B1 C39 C40 F1 2.5(15) . . . . ? C44 C39 C40 C41 -3.4(16) . . . . ? B1 C39 C40 C41 179.3(10) . . . . ? F1 C40 C41 F2 -1.9(16) . . . . ? C39 C40 C41 F2 -178.7(10) . . . . ? F1 C40 C41 C42 179.7(9) . . . . ? C39 C40 C41 C42 2.8(18) . . . . ? F2 C41 C42 F3 -1.7(17) . . . . ? C40 C41 C42 F3 176.8(10) . . . . ? F2 C41 C42 C43 -178.5(11) . . . . ? C40 C41 C42 C43 0.0(17) . . . . ? F3 C42 C43 F4 2.6(17) . . . . ? C41 C42 C43 F4 179.2(10) . . . . ? F3 C42 C43 C44 -178.5(10) . . . . ? C41 C42 C43 C44 -1.8(18) . . . . ? F4 C43 C44 F5 -2.7(15) . . . . ? C42 C43 C44 F5 178.3(10) . . . . ? F4 C43 C44 C39 180.0(9) . . . . ? C42 C43 C44 C39 1.0(18) . . . . ? C40 C39 C44 F5 -175.7(9) . . . . ? B1 C39 C44 F5 1.3(16) . . . . ? C40 C39 C44 C43 1.5(16) . . . . ? B1 C39 C44 C43 178.5(11) . . . . ? C50 C45 C46 F6 -179.1(9) . . . . ? B1 C45 C46 F6 -2.7(14) . . . . ? C50 C45 C46 C47 2.3(15) . . . . ? B1 C45 C46 C47 178.8(10) . . . . ? F6 C46 C47 F7 1.4(16) . . . . ? C45 C46 C47 F7 -180.0(10) . . . . ? F6 C46 C47 C48 179.8(10) . . . . ? C45 C46 C47 C48 -1.6(18) . . . . ? F7 C47 C48 F8 -1.9(18) . . . . ? C46 C47 C48 F8 179.7(10) . . . . ? F7 C47 C48 C49 178.8(11) . . . . ? C46 C47 C48 C49 0.4(18) . . . . ? F8 C48 C49 F9 0.1(18) . . . . ? C47 C48 C49 F9 179.4(11) . . . . ? F8 C48 C49 C50 -179.5(10) . . . . ? C47 C48 C49 C50 -0.1(18) . . . . ? C46 C45 C50 F10 177.2(9) . . . . ? B1 C45 C50 F10 1.1(15) . . . . ? C46 C45 C50 C49 -2.0(15) . . . . ? B1 C45 C50 C49 -178.0(10) . . . . ? F9 C49 C50 F10 2.3(14) . . . . ? C48 C49 C50 F10 -178.2(10) . . . . ? F9 C49 C50 C45 -178.5(9) . . . . ? C48 C49 C50 C45 1.0(17) . . . . ? C56 C51 C52 F11 -176.4(9) . . . . ? B1 C51 C52 F11 -1.3(16) . . . . ? C56 C51 C52 C53 2.3(15) . . . . ? B1 C51 C52 C53 177.3(11) . . . . ? F11 C52 C53 F12 -1.6(16) . . . . ? C51 C52 C53 F12 179.7(10) . . . . ? F11 C52 C53 C54 177.4(10) . . . . ? C51 C52 C53 C54 -1.3(18) . . . . ? C52 C53 C54 F13 179.6(10) . . . . ? F12 C53 C54 F13 -1.4(16) . . . . ? C52 C53 C54 C55 1.0(17) . . . . ? F12 C53 C54 C55 179.9(10) . . . . ? F13 C54 C55 F14 2.0(16) . . . . ? C53 C54 C55 F14 -179.4(10) . . . . ? F13 C54 C55 C56 179.6(10) . . . . ? C53 C54 C55 C56 -1.8(16) . . . . ? C52 C51 C56 F15 176.4(8) . . . . ? B1 C51 C56 F15 1.1(14) . . . . ? C52 C51 C56 C55 -3.4(15) . . . . ? B1 C51 C56 C55 -178.7(10) . . . . ? F14 C55 C56 C51 -179.2(10) . . . . ? C54 C55 C56 C51 3.3(16) . . . . ? F14 C55 C56 F15 1.0(14) . . . . ? C54 C55 C56 F15 -176.5(9) . . . . ? C62 C57 C58 F16 -177.9(10) . . . . ? B1 C57 C58 F16 0.7(15) . . . . ? C62 C57 C58 C59 5.3(18) . . . . ? B1 C57 C58 C59 -176.1(12) . . . . ? F16 C58 C59 F17 1(2) . . . . ? C57 C58 C59 F17 177.5(12) . . . . ? F16 C58 C59 C60 179.9(13) . . . . ? C57 C58 C59 C60 -3(2) . . . . ? C58 C59 C60 C61 0(2) . . . . ? F17 C59 C60 C61 179.0(14) . . . . ? C58 C59 C60 F18 177.6(14) . . . . ? F17 C59 C60 F18 -3(2) . . . . ? F18 C60 C61 F19 2(2) . . . . ? C59 C60 C61 F19 179.6(13) . . . . ? F18 C60 C61 C62 -176.8(13) . . . . ? C59 C60 C61 C62 1(2) . . . . ? C58 C57 C62 F20 177.2(10) . . . . ? B1 C57 C62 F20 -1.2(18) . . . . ? C58 C57 C62 C61 -4.4(18) . . . . ? B1 C57 C62 C61 177.3(12) . . . . ? F19 C61 C62 C57 -177.0(11) . . . . ? C60 C61 C62 C57 1(2) . . . . ? F19 C61 C62 F20 1.5(18) . . . . ? C60 C61 C62 F20 179.9(12) . . . . ? C56 C51 B1 C45 -53.0(13) . . . . ? C52 C51 B1 C45 132.4(10) . . . . ? C56 C51 B1 C57 -172.3(9) . . . . ? C52 C51 B1 C57 13.1(14) . . . . ? C56 C51 B1 C39 68.4(11) . . . . ? C52 C51 B1 C39 -106.3(11) . . . . ? C50 C45 B1 C51 -13.7(14) . . . . ? C46 C45 B1 C51 170.5(9) . . . . ? C50 C45 B1 C57 110.4(11) . . . . ? C46 C45 B1 C57 -65.5(11) . . . . ? C50 C45 B1 C39 -128.0(11) . . . . ? C46 C45 B1 C39 56.1(12) . . . . ? C62 C57 B1 C51 -126.6(12) . . . . ? C58 C57 B1 C51 55.1(13) . . . . ? C62 C57 B1 C45 109.0(12) . . . . ? C58 C57 B1 C45 -69.3(11) . . . . ? C62 C57 B1 C39 -13.5(16) . . . . ? C58 C57 B1 C39 168.2(9) . . . . ? C40 C39 B1 C51 67.7(12) . . . . ? C44 C39 B1 C51 -109.2(11) . . . . ? C40 C39 B1 C45 -170.4(9) . . . . ? C44 C39 B1 C45 12.7(15) . . . . ? C40 C39 B1 C57 -52.9(13) . . . . ? C44 C39 B1 C57 130.3(11) . . . . ? Si5 O6 Si1 O1 -43.8(14) . . . . ? Si5 O6 Si1 O4 72.3(14) . . . . ? Si5 O6 Si1 C19 -165.6(12) . . . . ? Ta1 O1 Si1 O6 54.3(16) . . . . ? Ta1 O1 Si1 O4 -64.1(16) . . . . ? Ta1 O1 Si1 C19 174.8(15) . . . . ? Si3 O4 Si1 O6 -44.9(10) . . . . ? Si3 O4 Si1 O1 72.1(9) . . . . ? Si3 O4 Si1 C19 -166.3(9) . . . . ? C20 C19 Si1 O6 -144.5(10) . . . . ? C20 C19 Si1 O1 95.9(10) . . . . ? C20 C19 Si1 O4 -22.8(11) . . . . ? Si6 O13 Si3 O4 -72.0(12) . . . . ? Si6 O13 Si3 O10 46.1(12) . . . . ? Si6 O13 Si3 C15 166.5(11) . . . . ? Si1 O4 Si3 O13 43.3(10) . . . . ? Si1 O4 Si3 O10 -75.4(9) . . . . ? Si1 O4 Si3 C15 164.3(8) . . . . ? Si4 O10 Si3 O13 -61.4(10) . . . . ? Si4 O10 Si3 O4 57.1(10) . . . . ? Si4 O10 Si3 C15 178.0(9) . . . . ? C16 C15 Si3 O13 -157.8(8) . . . . ? C16 C15 Si3 O4 81.7(9) . . . . ? C16 C15 Si3 O10 -37.6(10) . . . . ? Si3 O10 Si4 O11 55.5(10) . . . . ? Si3 O10 Si4 O2 -61.3(10) . . . . ? Si3 O10 Si4 C11 177.7(9) . . . . ? Si7 O11 Si4 O10 -34.3(13) . . . . ? Si7 O11 Si4 O2 83.4(13) . . . . ? Si7 O11 Si4 C11 -157.5(12) . . . . ? Ta1 O2 Si4 O10 89.3(7) . . . . ? Ta1 O2 Si4 O11 -29.2(8) . . . . ? Ta1 O2 Si4 C11 -148.5(7) . . . . ? C12 C11 Si4 O10 31.5(10) . . . . ? C12 C11 Si4 O11 153.6(9) . . . . ? C12 C11 Si4 O2 -88.8(10) . . . . ? Si1 O6 Si5 O7 45.5(14) . . . . ? Si1 O6 Si5 O5 -71.1(14) . . . . ? Si1 O6 Si5 C23 166.3(12) . . . . ? Si8 O7 Si5 O6 -44.7(11) . . . . ? Si8 O7 Si5 O5 72.5(10) . . . . ? Si8 O7 Si5 C23 -165.0(9) . . . . ? Si6 O5 Si5 O6 48.5(9) . . . . ? Si6 O5 Si5 O7 -69.1(8) . . . . ? Si6 O5 Si5 C23 169.5(7) . . . . ? C24 C23 Si5 O6 -154.8(8) . . . . ? C24 C23 Si5 O7 -34.9(9) . . . . ? C24 C23 Si5 O5 84.8(9) . . . . ? Si3 O13 Si6 O5 78.3(12) . . . . ? Si3 O13 Si6 O12 -39.5(12) . . . . ? Si3 O13 Si6 C31 -157.7(11) . . . . ? Si5 O5 Si6 O13 -53.8(9) . . . . ? Si5 O5 Si6 O12 64.5(9) . . . . ? Si5 O5 Si6 C31 -176.0(7) . . . . ? Si7 O12 Si6 O13 53.7(12) . . . . ? Si7 O12 Si6 O5 -65.5(12) . . . . ? Si7 O12 Si6 C31 172.6(11) . . . . ? C32 C31 Si6 O13 -163.7(9) . . . . ? C32 C31 Si6 O5 -41.2(10) . . . . ? C32 C31 Si6 O12 78.0(10) . . . . ? Si6 O12 Si7 O11 -56.5(12) . . . . ? Si6 O12 Si7 O9 62.0(12) . . . . ? Si6 O12 Si7 C35 -177.2(11) . . . . ? Si4 O11 Si7 O12 36.3(13) . . . . ? Si4 O11 Si7 O9 -83.1(13) . . . . ? Si4 O11 Si7 C35 157.3(12) . . . . ? Si8 O9 Si7 O12 -45.7(10) . . . . ? Si8 O9 Si7 O11 73.1(10) . . . . ? Si8 O9 Si7 C35 -167.0(9) . . . . ? C36 C35 Si7 O12 -65.2(11) . . . . ? C36 C35 Si7 O11 174.7(10) . . . . ? C36 C35 Si7 O9 55.9(11) . . . . ? Si5 O7 Si8 O9 -60.7(11) . . . . ? Si5 O7 Si8 O3 55.7(11) . . . . ? Si5 O7 Si8 C27 177.0(9) . . . . ? Si7 O9 Si8 O7 42.4(10) . . . . ? Si7 O9 Si8 O3 -74.7(10) . . . . ? Si7 O9 Si8 C27 165.6(9) . . . . ? Ta1 O3 Si8 O7 -85.9(9) . . . . ? Ta1 O3 Si8 O9 31.7(10) . . . . ? Ta1 O3 Si8 C27 151.6(9) . . . . ? C28 C27 Si8 O7 60.9(19) . . . . ? C28 C27 Si8 O9 -60.7(19) . . . . ? C28 C27 Si8 O3 -178.7(18) . . . . ? Si8 O3 Ta1 O1 78.4(9) . . . . ? Si8 O3 Ta1 O2 -12.3(11) . . . . ? Si8 O3 Ta1 N1 -76.1(9) . . . . ? Si8 O3 Ta1 C4 155.2(8) . . . . ? Si8 O3 Ta1 C5 164.4(9) . . . . ? Si8 O3 Ta1 C1 -162.9(9) . . . . ? Si8 O3 Ta1 C2 -138.7(8) . . . . ? Si8 O3 Ta1 C3 -153.6(7) . . . . ? Si1 O1 Ta1 O3 -61.1(15) . . . . ? Si1 O1 Ta1 O2 62.4(15) . . . . ? Si1 O1 Ta1 N1 0(2) . . . . ? Si1 O1 Ta1 C4 165.9(16) . . . . ? Si1 O1 Ta1 C5 -160.1(16) . . . . ? Si1 O1 Ta1 C1 -151.2(15) . . . . ? Si1 O1 Ta1 C2 171.6(14) . . . . ? Si1 O1 Ta1 C3 147.3(15) . . . . ? Si4 O2 Ta1 O3 12.3(8) . . . . ? Si4 O2 Ta1 O1 -78.4(7) . . . . ? Si4 O2 Ta1 N1 75.8(7) . . . . ? Si4 O2 Ta1 C4 -158.2(7) . . . . ? Si4 O2 Ta1 C5 -162.9(6) . . . . ? Si4 O2 Ta1 C1 146.6(6) . . . . ? Si4 O2 Ta1 C2 143.5(7) . . . . ? Si4 O2 Ta1 C3 171.4(7) . . . . ? C5 C4 Ta1 O3 16.3(8) . . . . ? C9 C4 Ta1 O3 -110.3(10) . . . . ? C3 C4 Ta1 O3 129.9(6) . . . . ? C5 C4 Ta1 O1 97.7(6) . . . . ? C9 C4 Ta1 O1 -28.9(10) . . . . ? C3 C4 Ta1 O1 -148.7(6) . . . . ? C5 C4 Ta1 O2 -174.3(6) . . . . ? C9 C4 Ta1 O2 59.0(10) . . . . ? C3 C4 Ta1 O2 -60.7(6) . . . . ? C5 C4 Ta1 N1 -90.6(7) . . . . ? C9 C4 Ta1 N1 142.7(9) . . . . ? C3 C4 Ta1 N1 23.0(8) . . . . ? C9 C4 Ta1 C5 -126.6(13) . . . . ? C3 C4 Ta1 C5 113.6(9) . . . . ? C5 C4 Ta1 C1 -36.7(6) . . . . ? C9 C4 Ta1 C1 -163.4(11) . . . . ? C3 C4 Ta1 C1 76.9(6) . . . . ? C5 C4 Ta1 C2 -77.6(7) . . . . ? C9 C4 Ta1 C2 155.8(11) . . . . ? C3 C4 Ta1 C2 36.0(6) . . . . ? C5 C4 Ta1 C3 -113.6(9) . . . . ? C9 C4 Ta1 C3 119.8(12) . . . . ? C1 C5 Ta1 O3 76.0(6) . . . . ? C4 C5 Ta1 O3 -167.8(6) . . . . ? C10 C5 Ta1 O3 -46.8(9) . . . . ? C1 C5 Ta1 O1 165.8(6) . . . . ? C4 C5 Ta1 O1 -78.0(6) . . . . ? C10 C5 Ta1 O1 43.0(9) . . . . ? C1 C5 Ta1 O2 -108.0(6) . . . . ? C4 C5 Ta1 O2 8.2(9) . . . . ? C10 C5 Ta1 O2 129.2(8) . . . . ? C1 C5 Ta1 N1 -3.2(7) . . . . ? C4 C5 Ta1 N1 112.9(6) . . . . ? C10 C5 Ta1 N1 -126.0(8) . . . . ? C1 C5 Ta1 C4 -116.2(9) . . . . ? C10 C5 Ta1 C4 121.0(11) . . . . ? C4 C5 Ta1 C1 116.2(9) . . . . ? C10 C5 Ta1 C1 -122.8(11) . . . . ? C1 C5 Ta1 C2 -37.3(6) . . . . ? C4 C5 Ta1 C2 78.9(7) . . . . ? C10 C5 Ta1 C2 -160.1(10) . . . . ? C1 C5 Ta1 C3 -77.1(6) . . . . ? C4 C5 Ta1 C3 39.1(6) . . . . ? C10 C5 Ta1 C3 160.2(10) . . . . ? C5 C1 Ta1 O3 -106.6(6) . . . . ? C2 C1 Ta1 O3 138.0(6) . . . . ? C6 C1 Ta1 O3 14.8(8) . . . . ? C5 C1 Ta1 O1 -16.2(7) . . . . ? C2 C1 Ta1 O1 -131.6(6) . . . . ? C6 C1 Ta1 O1 105.2(8) . . . . ? C5 C1 Ta1 O2 110.1(6) . . . . ? C2 C1 Ta1 O2 -5.4(8) . . . . ? C6 C1 Ta1 O2 -128.5(8) . . . . ? C5 C1 Ta1 N1 177.2(6) . . . . ? C2 C1 Ta1 N1 61.8(6) . . . . ? C6 C1 Ta1 N1 -61.4(8) . . . . ? C5 C1 Ta1 C4 37.1(6) . . . . ? C2 C1 Ta1 C4 -78.3(6) . . . . ? C6 C1 Ta1 C4 158.5(10) . . . . ? C2 C1 Ta1 C5 -115.4(8) . . . . ? C6 C1 Ta1 C5 121.4(11) . . . . ? C5 C1 Ta1 C2 115.4(8) . . . . ? C6 C1 Ta1 C2 -123.1(11) . . . . ? C5 C1 Ta1 C3 79.7(6) . . . . ? C2 C1 Ta1 C3 -35.7(6) . . . . ? C6 C1 Ta1 C3 -158.8(10) . . . . ? C3 C2 Ta1 O3 -164.4(6) . . . . ? C1 C2 Ta1 O3 -47.3(6) . . . . ? C7 C2 Ta1 O3 73.6(11) . . . . ? C3 C2 Ta1 O1 -45.3(8) . . . . ? C1 C2 Ta1 O1 71.8(7) . . . . ? C7 C2 Ta1 O1 -167.3(9) . . . . ? C3 C2 Ta1 O2 59.1(6) . . . . ? C1 C2 Ta1 O2 176.2(5) . . . . ? C7 C2 Ta1 O2 -62.9(10) . . . . ? C3 C2 Ta1 N1 130.6(7) . . . . ? C1 C2 Ta1 N1 -112.3(6) . . . . ? C7 C2 Ta1 N1 8.5(10) . . . . ? C3 C2 Ta1 C4 -38.6(6) . . . . ? C1 C2 Ta1 C4 78.5(6) . . . . ? C7 C2 Ta1 C4 -160.6(12) . . . . ? C3 C2 Ta1 C5 -79.9(6) . . . . ? C1 C2 Ta1 C5 37.2(6) . . . . ? C7 C2 Ta1 C5 158.1(12) . . . . ? C3 C2 Ta1 C1 -117.1(8) . . . . ? C7 C2 Ta1 C1 120.9(13) . . . . ? C1 C2 Ta1 C3 117.1(8) . . . . ? C7 C2 Ta1 C3 -122.0(13) . . . . ? C2 C3 Ta1 O3 25.5(9) . . . . ? C4 C3 Ta1 O3 -89.9(8) . . . . ? C8 C3 Ta1 O3 149.0(8) . . . . ? C2 C3 Ta1 O1 148.5(6) . . . . ? C4 C3 Ta1 O1 33.0(7) . . . . ? C8 C3 Ta1 O1 -88.0(9) . . . . ? C2 C3 Ta1 O2 -122.9(6) . . . . ? C4 C3 Ta1 O2 121.6(6) . . . . ? C8 C3 Ta1 O2 0.6(9) . . . . ? C2 C3 Ta1 N1 -46.4(6) . . . . ? C4 C3 Ta1 N1 -161.9(6) . . . . ? C8 C3 Ta1 N1 77.0(9) . . . . ? C2 C3 Ta1 C4 115.5(9) . . . . ? C8 C3 Ta1 C4 -121.0(11) . . . . ? C2 C3 Ta1 C5 77.6(6) . . . . ? C4 C3 Ta1 C5 -37.9(6) . . . . ? C8 C3 Ta1 C5 -159.0(10) . . . . ? C2 C3 Ta1 C1 36.7(6) . . . . ? C4 C3 Ta1 C1 -78.8(6) . . . . ? C8 C3 Ta1 C1 160.2(10) . . . . ? C4 C3 Ta1 C2 -115.5(9) . . . . ? C8 C3 Ta1 C2 123.5(11) . . . . ? O3 Ta1 N1 C100 62(11) . . . . ? O1 Ta1 N1 C100 -2(12) . . . . ? O2 Ta1 N1 C100 -68(11) . . . . ? C4 Ta1 N1 C100 -165(11) . . . . ? C5 Ta1 N1 C100 154(11) . . . . ? C1 Ta1 N1 C100 153(11) . . . . ? C2 Ta1 N1 C100 -176(11) . . . . ? C3 Ta1 N1 C100 -152(11) . . . . ? Ta1 N1 C100 C101 73(49) . . . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 25.27 _diffrn_measured_fraction_theta_full 0.958 _refine_diff_density_max 4.209 _refine_diff_density_min -2.517 _refine_diff_density_rms 0.226