# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 ####################################################################### # # 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_Compound2a _database_code_depnum_ccdc_archive 'CCDC 764148' #TrackingRef 'Compound2a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H84 Al2 O8 Si2 Yb' _chemical_formula_sum 'C36 H84 Al2 O8 Si2 Yb' _chemical_formula_weight 928.21 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' Al Al 0.0645 0.0514 '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' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_HALL '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 36.5316(17) _cell_length_b 21.0298(10) _cell_length_c 50.333(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.474(1) _cell_angle_gamma 90.00 _cell_volume 38667(3) _cell_formula_units_Z 32 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 24838 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 30.04 _exptl_crystal_description 'irregular bloc' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 15616 _exptl_absorpt_coefficient_mu 2.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3264 _exptl_absorpt_correction_T_max 0.6011 _exptl_absorpt_process_details ; SADABS version 2008/1, G.M Sheldrick, University of G\"ttingen, Germany, 2008. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-AXS SMART 2K CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean '48 \um' _diffrn_reflns_number 315887 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -70 _diffrn_reflns_limit_l_max 70 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 30.06 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.997 _reflns_number_total 56535 _reflns_number_gt 44782 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_cell_refinement ; Bruker (2008). SAINT, version 6.45A, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_data_reduction ; Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_structure_solution ; Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122. ; _computing_structure_refinement ; Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122. ; _computing_molecular_graphics ; Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany. ; _computing_publication_material ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _refine_special_details ; Refinement of F^2^ against all reflections except 0 0 2, evidently shadowed. 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. The asymmetric unit contains 4 molecules, evidently 4 conformers divided into two racemic pairs. Broad peak profiles in combination with a large unit cell made integration difficult, reulting in some degree of peak overlap and relatively large residual peaks in the final differnece Fourier map. All methyl groups were refined as rigid pyramidal groups (AFIX 137) rotating around the C-C bond vector with U~iso~ of H set to be 1.5 times that of the parent carbon atom. CH2 groups were also geomtrically fixed (AFIX 23). The largest positive residual density (4.65 e/\%A^3^) is located 0.76 \%A from atom Yb2. The largest negative residual density (-4.66 e/\%A^3^) is located 1.36 \%A from atom C127. Comments on checkCIF alerts: Atom C14, a terminal atom on an ethyl group is disordered and has been refined a ISOR restraint to allow for some anisotropic modelling. ; _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^+934.5010P] 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 56535 _refine_ls_number_parameters 1861 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1458 _refine_ls_wR_factor_gt 0.1371 _refine_ls_goodness_of_fit_ref 1.264 _refine_ls_restrained_S_all 1.265 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 4.655 _refine_diff_density_min -4.656 _refine_diff_density_rms 0.174 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 Yb1 Yb 0.846662(6) 0.063775(11) 0.121745(4) 0.01371(5) Uani 1 1 d . . . Si1 Si 0.80970(5) 0.01779(8) 0.17472(3) 0.0169(3) Uani 1 1 d . . . Al1 Al 0.89056(5) 0.08974(9) 0.17733(4) 0.0216(4) Uani 1 1 d . . . O1 O 0.84429(11) 0.0636(2) 0.16976(8) 0.0177(8) Uani 1 1 d . . . C1 C 0.76671(16) -0.0291(3) 0.13156(11) 0.0195(11) Uani 1 1 d . . . Si2 Si 0.86840(4) 0.00327(7) 0.06663(3) 0.0116(2) Uani 1 1 d . . . Al2 Al 0.82428(4) 0.14316(8) 0.06822(3) 0.0136(3) Uani 1 1 d . . . O2 O 0.79811(11) 0.00534(19) 0.14288(8) 0.0167(7) Uani 1 1 d . . . C2 C 0.73398(17) 0.0160(4) 0.13125(14) 0.0291(14) Uani 1 1 d . . . H2A H 0.7394 0.0527 0.1200 0.044 Uiso 1 1 calc R . . H2B H 0.7291 0.0305 0.1494 0.044 Uiso 1 1 calc R . . H2C H 0.7124 -0.0063 0.1242 0.044 Uiso 1 1 calc R . . Yb2 Yb 0.856898(6) -0.448645(11) 0.122266(4) 0.01393(5) Uani 1 1 d . . . O3 O 0.82060(13) -0.0504(2) 0.18660(8) 0.0217(9) Uani 1 1 d . . . C3 C 0.7583(2) -0.0886(3) 0.14762(14) 0.0304(14) Uani 1 1 d . . . H3A H 0.7800 -0.1161 0.1481 0.046 Uiso 1 1 calc R . . H3B H 0.7379 -0.1115 0.1393 0.046 Uiso 1 1 calc R . . H3C H 0.7517 -0.0765 0.1658 0.046 Uiso 1 1 calc R . . Si3 Si 0.81691(4) -0.44688(7) 0.06649(3) 0.0118(3) Uani 1 1 d . . . Al3 Al 0.90861(4) -0.44313(8) 0.06968(3) 0.0145(3) Uani 1 1 d . . . Yb3 Yb 0.597205(6) -0.687254(11) 0.120571(4) 0.01361(5) Uani 1 1 d . . . O4 O 0.77593(12) 0.0465(2) 0.19137(8) 0.0225(9) Uani 1 1 d . . . C4 C 0.77761(17) -0.0455(3) 0.10353(11) 0.0231(12) Uani 1 1 d . . . H4A H 0.7989 -0.0740 0.1040 0.035 Uiso 1 1 calc R . . H4B H 0.7839 -0.0065 0.0939 0.035 Uiso 1 1 calc R . . H4C H 0.7571 -0.0668 0.0945 0.035 Uiso 1 1 calc R . . Si4 Si 0.85138(5) -0.52441(8) 0.17628(3) 0.0173(3) Uani 1 1 d . . . Al4 Al 0.84746(5) -0.36652(9) 0.17638(4) 0.0194(3) Uani 1 1 d . . . Yb4 Yb 0.608209(6) -0.195515(11) 0.120907(4) 0.01368(5) Uani 1 1 d . . . O5 O 0.85120(10) 0.07177(17) 0.07377(7) 0.0121(7) Uani 1 1 d . . . C5 C 0.8227(2) -0.0756(4) 0.21338(13) 0.0325(16) Uani 1 1 d . . . Si5 Si 0.56184(5) -0.73147(8) 0.17441(3) 0.0178(3) Uani 1 1 d . . . Al5 Al 0.64304(5) -0.66051(9) 0.17476(4) 0.0202(3) Uani 1 1 d . . . O6 O 0.87620(10) -0.02095(18) 0.09783(7) 0.0140(7) Uani 1 1 d . . . C6 C 0.7854(3) -0.1012(5) 0.22075(16) 0.047(2) Uani 1 1 d . . . H6A H 0.7674 -0.0666 0.2202 0.070 Uiso 1 1 calc R . . H6B H 0.7864 -0.1191 0.2387 0.070 Uiso 1 1 calc R . . H6C H 0.7781 -0.1345 0.2081 0.070 Uiso 1 1 calc R . . Si6 Si 0.61848(4) -0.74747(7) 0.06549(3) 0.0115(2) Uani 1 1 d . . . Al6 Al 0.57431(4) -0.60766(8) 0.06732(3) 0.0132(3) Uani 1 1 d . . . O7 O 0.83936(11) -0.04624(19) 0.05424(7) 0.0160(7) Uani 1 1 d . . . C7 C 0.8356(3) -0.0242(4) 0.23255(14) 0.046(2) Uani 1 1 d . . . H7A H 0.8180 0.0110 0.2324 0.068 Uiso 1 1 calc R . . H7B H 0.8597 -0.0086 0.2271 0.068 Uiso 1 1 calc R . . H7C H 0.8373 -0.0419 0.2505 0.068 Uiso 1 1 calc R . . Si7 Si 0.56768(4) -0.19576(7) 0.06531(3) 0.0113(2) Uani 1 1 d . . . Al7 Al 0.65938(4) -0.19139(8) 0.06791(3) 0.0139(3) Uani 1 1 d . . . O8 O 0.90503(10) 0.00303(19) 0.04888(8) 0.0158(7) Uani 1 1 d . . . C8 C 0.8508(2) -0.1301(4) 0.21196(16) 0.0393(18) Uani 1 1 d . . . H8A H 0.8421 -0.1623 0.1993 0.059 Uiso 1 1 calc R . . H8B H 0.8537 -0.1493 0.2296 0.059 Uiso 1 1 calc R . . H8C H 0.8744 -0.1132 0.2061 0.059 Uiso 1 1 calc R . . Si8 Si 0.60345(4) -0.27191(8) 0.17457(3) 0.0165(3) Uani 1 1 d . . . Al8 Al 0.59776(5) -0.11428(9) 0.17533(3) 0.0189(3) Uani 1 1 d . . . C9 C 0.76188(18) 0.1100(3) 0.19739(12) 0.0238(12) Uani 1 1 d . . . O9 O 0.85943(10) -0.43866(18) 0.07419(7) 0.0127(7) Uani 1 1 d . . . C10 C 0.76621(19) 0.1543(3) 0.17363(13) 0.0258(13) Uani 1 1 d . . . H10A H 0.7922 0.1583 0.1693 0.039 Uiso 1 1 calc R . . H10B H 0.7563 0.1962 0.1780 0.039 Uiso 1 1 calc R . . H10C H 0.7529 0.1367 0.1583 0.039 Uiso 1 1 calc R . . O10 O 0.80041(10) -0.44689(18) 0.09734(7) 0.0136(7) Uani 1 1 d . . . C11 C 0.7825(2) 0.1348(4) 0.22138(14) 0.0367(17) Uani 1 1 d . . . H11A H 0.8088 0.1338 0.2179 0.055 Uiso 1 1 calc R . . H11B H 0.7771 0.1081 0.2368 0.055 Uiso 1 1 calc R . . H11C H 0.7749 0.1786 0.2250 0.055 Uiso 1 1 calc R . . O11 O 0.79867(10) -0.39203(18) 0.04819(8) 0.0149(7) Uani 1 1 d . . . C12 C 0.7213(2) 0.1004(3) 0.20347(15) 0.0337(16) Uani 1 1 d . . . H12A H 0.7188 0.0712 0.2185 0.051 Uiso 1 1 calc R . . H12B H 0.7089 0.0825 0.1878 0.051 Uiso 1 1 calc R . . H12C H 0.7102 0.1414 0.2080 0.051 Uiso 1 1 calc R . . O12 O 0.80700(11) -0.51552(18) 0.05415(7) 0.0152(7) Uani 1 1 d . . . C13 C 0.90803(19) 0.1162(3) 0.14012(13) 0.0275(13) Uani 1 1 d . . . H13A H 0.9102 0.0784 0.1285 0.033 Uiso 1 1 calc R . . H13B H 0.8904 0.1461 0.1319 0.033 Uiso 1 1 calc R . . O13 O 0.85725(11) -0.45021(18) 0.17038(7) 0.0164(7) Uani 1 1 d . . . C14 C 0.9457(2) 0.1483(5) 0.14376(19) 0.053(2) Uani 1 1 d U . . H14A H 0.9561 0.1573 0.1263 0.079 Uiso 1 1 calc R . . H14B H 0.9620 0.1199 0.1537 0.079 Uiso 1 1 calc R . . H14C H 0.9427 0.1881 0.1536 0.079 Uiso 1 1 calc R . . O14 O 0.85185(11) -0.54976(19) 0.14475(8) 0.0176(8) Uani 1 1 d . . . C15 C 0.8903(2) 0.1636(3) 0.20159(16) 0.0334(16) Uani 1 1 d . . . H15A H 0.8777 0.1506 0.2181 0.040 Uiso 1 1 calc R . . H15B H 0.9160 0.1735 0.2064 0.040 Uiso 1 1 calc R . . O15 O 0.81154(12) -0.5410(2) 0.18759(8) 0.0223(9) Uani 1 1 d . . . C16 C 0.8722(3) 0.2251(3) 0.1916(2) 0.045(2) Uani 1 1 d . . . H16A H 0.8757 0.2587 0.2049 0.067 Uiso 1 1 calc R . . H16B H 0.8460 0.2178 0.1887 0.067 Uiso 1 1 calc R . . H16C H 0.8835 0.2380 0.1749 0.067 Uiso 1 1 calc R . . O16 O 0.88173(13) -0.5599(2) 0.19443(9) 0.0270(9) Uani 1 1 d . . . C17 C 0.9227(2) 0.0186(3) 0.18983(14) 0.0295(14) Uani 1 1 d . . . H17A H 0.9072 -0.0191 0.1933 0.035 Uiso 1 1 calc R . . H17B H 0.9397 0.0072 0.1753 0.035 Uiso 1 1 calc R . . O17 O 0.59624(11) -0.68594(19) 0.16835(7) 0.0176(8) Uani 1 1 d . . . C18 C 0.9453(3) 0.0330(4) 0.21488(18) 0.049(2) Uani 1 1 d . . . H18A H 0.9619 -0.0025 0.2185 0.074 Uiso 1 1 calc R . . H18B H 0.9288 0.0388 0.2300 0.074 Uiso 1 1 calc R . . H18C H 0.9595 0.0719 0.2122 0.074 Uiso 1 1 calc R . . O18 O 0.54974(11) -0.7461(2) 0.14282(8) 0.0183(8) Uani 1 1 d . . . C19 C 0.89474(16) -0.0782(3) 0.10824(11) 0.0174(10) Uani 1 1 d . . . O19 O 0.52842(13) -0.7013(2) 0.19086(9) 0.0263(9) Uani 1 1 d . . . C20 C 0.93553(17) -0.0648(4) 0.10910(15) 0.0313(15) Uani 1 1 d . . . H20A H 0.9446 -0.0598 0.0910 0.047 Uiso 1 1 calc R . . H20B H 0.9483 -0.1002 0.1178 0.047 Uiso 1 1 calc R . . H20C H 0.9401 -0.0256 0.1191 0.047 Uiso 1 1 calc R . . O20 O 0.57300(13) -0.7982(2) 0.18746(8) 0.0235(9) Uani 1 1 d . . . C21 C 0.87998(19) -0.0874(3) 0.13628(12) 0.0237(12) Uani 1 1 d . . . H21A H 0.8846 -0.0489 0.1468 0.036 Uiso 1 1 calc R . . H21B H 0.8923 -0.1236 0.1447 0.036 Uiso 1 1 calc R . . H21C H 0.8536 -0.0954 0.1354 0.036 Uiso 1 1 calc R . . O21 O 0.60141(10) -0.67903(17) 0.07252(7) 0.0121(7) Uani 1 1 d . . . C22 C 0.8863(2) -0.1352(3) 0.09070(12) 0.0256(13) Uani 1 1 d . . . H22A H 0.8968 -0.1286 0.0731 0.038 Uiso 1 1 calc R . . H22B H 0.8597 -0.1404 0.0890 0.038 Uiso 1 1 calc R . . H22C H 0.8969 -0.1736 0.0987 0.038 Uiso 1 1 calc R . . O22 O 0.62647(10) -0.77187(18) 0.09663(7) 0.0132(7) Uani 1 1 d . . . C23 C 0.83137(16) -0.0696(3) 0.02765(11) 0.0174(10) Uani 1 1 d . . . O23 O 0.58926(11) -0.79686(17) 0.05311(7) 0.0147(7) Uani 1 1 d . . . C24 C 0.79354(18) -0.0995(3) 0.02933(13) 0.0251(13) Uani 1 1 d . . . H24A H 0.7933 -0.1308 0.0437 0.038 Uiso 1 1 calc R . . H24B H 0.7876 -0.1205 0.0125 0.038 Uiso 1 1 calc R . . H24C H 0.7754 -0.0663 0.0329 0.038 Uiso 1 1 calc R . . O24 O 0.65498(10) -0.74759(18) 0.04763(8) 0.0149(7) Uani 1 1 d . . . C25 C 0.85959(19) -0.1194(3) 0.02017(13) 0.0282(14) Uani 1 1 d . . . H25A H 0.8840 -0.1000 0.0202 0.042 Uiso 1 1 calc R . . H25B H 0.8539 -0.1360 0.0024 0.042 Uiso 1 1 calc R . . H25C H 0.8591 -0.1542 0.0331 0.042 Uiso 1 1 calc R . . O25 O 0.61025(9) -0.18642(18) 0.07283(7) 0.0112(6) Uani 1 1 d . . . C26 C 0.83127(19) -0.0146(3) 0.00818(12) 0.0254(13) Uani 1 1 d . . . H26A H 0.8558 0.0040 0.0074 0.038 Uiso 1 1 calc R . . H26B H 0.8138 0.0178 0.0141 0.038 Uiso 1 1 calc R . . H26C H 0.8241 -0.0299 -0.0095 0.038 Uiso 1 1 calc R . . O26 O 0.55140(10) -0.19602(19) 0.09629(7) 0.0137(7) Uani 1 1 d . . . C27 C 0.93230(15) 0.0499(3) 0.04198(12) 0.0180(10) Uani 1 1 d . . . O27 O 0.54909(10) -0.14135(18) 0.04701(8) 0.0151(7) Uani 1 1 d . . . C28 C 0.94904(19) 0.0787(3) 0.06725(14) 0.0291(14) Uani 1 1 d . . . H28A H 0.9608 0.0451 0.0777 0.044 Uiso 1 1 calc R . . H28B H 0.9297 0.0986 0.0778 0.044 Uiso 1 1 calc R . . H28C H 0.9673 0.1107 0.0624 0.044 Uiso 1 1 calc R . . O28 O 0.55798(11) -0.26448(18) 0.05303(8) 0.0149(7) Uani 1 1 d . . . C29 C 0.96083(19) 0.0135(3) 0.02620(17) 0.0358(17) Uani 1 1 d . . . H29A H 0.9499 -0.0013 0.0095 0.054 Uiso 1 1 calc R . . H29B H 0.9693 -0.0232 0.0366 0.054 Uiso 1 1 calc R . . H29C H 0.9816 0.0414 0.0224 0.054 Uiso 1 1 calc R . . O29 O 0.60897(11) -0.19726(19) 0.16885(7) 0.0165(7) Uani 1 1 d . . . C30 C 0.91511(16) 0.1016(3) 0.02475(12) 0.0201(11) Uani 1 1 d . . . H30A H 0.9056 0.0827 0.0083 0.030 Uiso 1 1 calc R . . H30B H 0.9336 0.1336 0.0205 0.030 Uiso 1 1 calc R . . H30C H 0.8950 0.1217 0.0344 0.030 Uiso 1 1 calc R . . O30 O 0.56361(12) -0.2897(2) 0.18583(8) 0.0204(8) Uani 1 1 d . . . C31 C 0.80621(15) 0.1625(3) 0.10607(11) 0.0166(10) Uani 1 1 d . . . H31A H 0.7925 0.1259 0.1133 0.020 Uiso 1 1 calc R . . H31B H 0.8271 0.1721 0.1181 0.020 Uiso 1 1 calc R . . O31 O 0.60390(11) -0.29670(18) 0.14301(8) 0.0170(8) Uani 1 1 d . . . C32 C 0.78104(14) 0.2212(3) 0.10298(12) 0.0191(11) Uani 1 1 d . . . H32A H 0.7711 0.2328 0.1203 0.029 Uiso 1 1 calc R . . H32B H 0.7609 0.2110 0.0907 0.029 Uiso 1 1 calc R . . H32C H 0.7952 0.2569 0.0959 0.029 Uiso 1 1 calc R . . O32 O 0.63411(13) -0.3069(2) 0.19258(9) 0.0269(9) Uani 1 1 d . . . C33 C 0.85316(16) 0.2183(3) 0.05668(12) 0.0192(11) Uani 1 1 d . . . H33A H 0.8614 0.2104 0.0383 0.023 Uiso 1 1 calc R . . H33B H 0.8365 0.2553 0.0561 0.023 Uiso 1 1 calc R . . C34 C 0.8869(2) 0.2370(3) 0.07343(15) 0.0309(14) Uani 1 1 d . . . H34A H 0.8939 0.2808 0.0693 0.046 Uiso 1 1 calc R . . H34B H 0.9073 0.2083 0.0693 0.046 Uiso 1 1 calc R . . H34C H 0.8810 0.2337 0.0923 0.046 Uiso 1 1 calc R . . C35 C 0.78165(15) 0.1297(3) 0.04449(11) 0.0182(10) Uani 1 1 d . . . H35A H 0.7718 0.1721 0.0398 0.022 Uiso 1 1 calc R . . H35B H 0.7909 0.1104 0.0279 0.022 Uiso 1 1 calc R . . C36 C 0.74942(18) 0.0891(3) 0.05377(13) 0.0262(13) Uani 1 1 d . . . H36A H 0.7282 0.0966 0.0421 0.039 Uiso 1 1 calc R . . H36B H 0.7432 0.1006 0.0720 0.039 Uiso 1 1 calc R . . H36C H 0.7562 0.0440 0.0531 0.039 Uiso 1 1 calc R . . C37 C 0.76255(14) -0.4473(3) 0.10720(11) 0.0171(10) Uani 1 1 d . . . C38 C 0.74849(17) -0.3795(3) 0.10669(14) 0.0278(14) Uani 1 1 d . . . H38A H 0.7641 -0.3528 0.1180 0.042 Uiso 1 1 calc R . . H38B H 0.7233 -0.3785 0.1133 0.042 Uiso 1 1 calc R . . H38C H 0.7489 -0.3634 0.0884 0.042 Uiso 1 1 calc R . . C39 C 0.76493(16) -0.4725(3) 0.13553(12) 0.0222(12) Uani 1 1 d . . . H39A H 0.7809 -0.4448 0.1462 0.033 Uiso 1 1 calc R . . H39B H 0.7750 -0.5157 0.1354 0.033 Uiso 1 1 calc R . . H39C H 0.7404 -0.4733 0.1433 0.033 Uiso 1 1 calc R . . C40 C 0.73852(17) -0.4903(4) 0.08985(13) 0.0269(13) Uani 1 1 d . . . H40A H 0.7379 -0.4737 0.0717 0.040 Uiso 1 1 calc R . . H40B H 0.7136 -0.4912 0.0970 0.040 Uiso 1 1 calc R . . H40C H 0.7486 -0.5334 0.0898 0.040 Uiso 1 1 calc R . . C41 C 0.79976(16) -0.5389(3) 0.02750(11) 0.0172(10) Uani 1 1 d . . . C42 C 0.80348(19) -0.6108(3) 0.02926(13) 0.0244(12) Uani 1 1 d . . . H42A H 0.8290 -0.6219 0.0332 0.037 Uiso 1 1 calc R . . H42B H 0.7961 -0.6299 0.0123 0.037 Uiso 1 1 calc R . . H42C H 0.7877 -0.6269 0.0434 0.037 Uiso 1 1 calc R . . C43 C 0.82764(18) -0.5113(3) 0.00844(12) 0.0244(12) Uani 1 1 d . . . H43A H 0.8524 -0.5204 0.0150 0.037 Uiso 1 1 calc R . . H43B H 0.8242 -0.4652 0.0072 0.037 Uiso 1 1 calc R . . H43C H 0.8243 -0.5305 -0.0092 0.037 Uiso 1 1 calc R . . C44 C 0.76077(18) -0.5206(3) 0.01936(13) 0.0274(13) Uani 1 1 d . . . H44A H 0.7578 -0.4744 0.0207 0.041 Uiso 1 1 calc R . . H44B H 0.7433 -0.5416 0.0312 0.041 Uiso 1 1 calc R . . H44C H 0.7561 -0.5341 0.0010 0.041 Uiso 1 1 calc R . . C45 C 0.80850(15) -0.3272(3) 0.04115(11) 0.0155(10) Uani 1 1 d . . . C46 C 0.77665(18) -0.3035(3) 0.02431(15) 0.0314(15) Uani 1 1 d . . . H46A H 0.7541 -0.3051 0.0347 0.047 Uiso 1 1 calc R . . H46B H 0.7740 -0.3304 0.0085 0.047 Uiso 1 1 calc R . . H46C H 0.7813 -0.2595 0.0188 0.047 Uiso 1 1 calc R . . C47 C 0.84334(16) -0.3283(3) 0.02479(11) 0.0203(11) Uani 1 1 d . . . H47A H 0.8631 -0.3483 0.0351 0.030 Uiso 1 1 calc R . . H47B H 0.8504 -0.2847 0.0203 0.030 Uiso 1 1 calc R . . H47C H 0.8391 -0.3526 0.0084 0.030 Uiso 1 1 calc R . . C48 C 0.81367(19) -0.2876(3) 0.06601(14) 0.0267(13) Uani 1 1 d . . . H48A H 0.7909 -0.2873 0.0761 0.040 Uiso 1 1 calc R . . H48B H 0.8201 -0.2440 0.0611 0.040 Uiso 1 1 calc R . . H48C H 0.8334 -0.3059 0.0769 0.040 Uiso 1 1 calc R . . C49 C 0.92654(15) -0.4597(3) 0.10799(11) 0.0177(10) Uani 1 1 d . . . H49A H 0.9212 -0.4228 0.1195 0.021 Uiso 1 1 calc R . . H49B H 0.9145 -0.4978 0.1155 0.021 Uiso 1 1 calc R . . C50 C 0.96837(17) -0.4703(3) 0.10574(13) 0.0247(12) Uani 1 1 d . . . H50A H 0.9785 -0.4811 0.1233 0.037 Uiso 1 1 calc R . . H50B H 0.9799 -0.4314 0.0992 0.037 Uiso 1 1 calc R . . H50C H 0.9731 -0.5052 0.0933 0.037 Uiso 1 1 calc R . . C51 C 0.93180(16) -0.3620(3) 0.05792(12) 0.0207(11) Uani 1 1 d . . . H51A H 0.9587 -0.3683 0.0582 0.025 Uiso 1 1 calc R . . H51B H 0.9245 -0.3546 0.0392 0.025 Uiso 1 1 calc R . . C52 C 0.9235(2) -0.3014(3) 0.07353(15) 0.0321(15) Uani 1 1 d . . . H52A H 0.9403 -0.2676 0.0681 0.048 Uiso 1 1 calc R . . H52B H 0.9266 -0.3097 0.0926 0.048 Uiso 1 1 calc R . . H52C H 0.8982 -0.2882 0.0699 0.048 Uiso 1 1 calc R . . C53 C 0.92384(17) -0.5139(3) 0.04640(12) 0.0214(11) Uani 1 1 d . . . H53A H 0.9112 -0.5081 0.0291 0.026 Uiso 1 1 calc R . . H53B H 0.9504 -0.5089 0.0432 0.026 Uiso 1 1 calc R . . C54 C 0.9174(2) -0.5827(3) 0.05521(13) 0.0268(13) Uani 1 1 d . . . H54A H 0.9312 -0.6116 0.0437 0.040 Uiso 1 1 calc R . . H54B H 0.8913 -0.5927 0.0539 0.040 Uiso 1 1 calc R . . H54C H 0.9257 -0.5879 0.0737 0.040 Uiso 1 1 calc R . . C55 C 0.85072(17) -0.6148(3) 0.13385(11) 0.0183(10) Uani 1 1 d . . . C56 C 0.88897(19) -0.6430(3) 0.13532(14) 0.0291(14) Uani 1 1 d . . . H56A H 0.9061 -0.6147 0.1262 0.044 Uiso 1 1 calc R . . H56B H 0.8890 -0.6848 0.1267 0.044 Uiso 1 1 calc R . . H56C H 0.8964 -0.6476 0.1540 0.044 Uiso 1 1 calc R . . C57 C 0.8239(2) -0.6551(3) 0.14942(13) 0.0277(13) Uani 1 1 d . . . H57A H 0.7999 -0.6342 0.1495 0.042 Uiso 1 1 calc R . . H57B H 0.8328 -0.6601 0.1677 0.042 Uiso 1 1 calc R . . H57C H 0.8216 -0.6970 0.1411 0.042 Uiso 1 1 calc R . . C58 C 0.83825(19) -0.6064(3) 0.10519(12) 0.0242(12) Uani 1 1 d . . . H58A H 0.8135 -0.5883 0.1048 0.036 Uiso 1 1 calc R . . H58B H 0.8380 -0.6478 0.0963 0.036 Uiso 1 1 calc R . . H58C H 0.8551 -0.5778 0.0960 0.036 Uiso 1 1 calc R . . C59 C 0.7966(2) -0.5503(3) 0.21381(13) 0.0322(15) Uani 1 1 d . . . C60 C 0.8148(3) -0.5056(4) 0.23367(14) 0.0424(19) Uani 1 1 d . . . H60A H 0.8413 -0.5121 0.2335 0.064 Uiso 1 1 calc R . . H60B H 0.8055 -0.5143 0.2515 0.064 Uiso 1 1 calc R . . H60C H 0.8092 -0.4615 0.2288 0.064 Uiso 1 1 calc R . . C61 C 0.8025(3) -0.6187(4) 0.22218(16) 0.045(2) Uani 1 1 d . . . H61A H 0.7889 -0.6469 0.2102 0.067 Uiso 1 1 calc R . . H61B H 0.7939 -0.6246 0.2404 0.067 Uiso 1 1 calc R . . H61C H 0.8287 -0.6289 0.2214 0.067 Uiso 1 1 calc R . . C62 C 0.7560(2) -0.5360(4) 0.21067(17) 0.0422(19) Uani 1 1 d . . . H62A H 0.7454 -0.5637 0.1970 0.063 Uiso 1 1 calc R . . H62B H 0.7527 -0.4914 0.2054 0.063 Uiso 1 1 calc R . . H62C H 0.7436 -0.5436 0.2276 0.063 Uiso 1 1 calc R . . C63 C 0.92005(19) -0.5487(3) 0.20138(13) 0.0279(13) Uani 1 1 d . . . C64 C 0.9341(2) -0.6131(4) 0.21145(17) 0.0398(18) Uani 1 1 d . . . H64A H 0.9322 -0.6446 0.1972 0.060 Uiso 1 1 calc R . . H64B H 0.9193 -0.6269 0.2266 0.060 Uiso 1 1 calc R . . H64C H 0.9597 -0.6090 0.2171 0.060 Uiso 1 1 calc R . . C65 C 0.9416(2) -0.5271(4) 0.17737(15) 0.0324(15) Uani 1 1 d . . . H65A H 0.9320 -0.4863 0.1710 0.049 Uiso 1 1 calc R . . H65B H 0.9394 -0.5589 0.1632 0.049 Uiso 1 1 calc R . . H65C H 0.9675 -0.5222 0.1823 0.049 Uiso 1 1 calc R . . C66 C 0.9215(2) -0.4986(4) 0.22327(15) 0.0374(17) Uani 1 1 d . . . H66A H 0.9107 -0.4589 0.2167 0.056 Uiso 1 1 calc R . . H66B H 0.9471 -0.4910 0.2285 0.056 Uiso 1 1 calc R . . H66C H 0.9078 -0.5136 0.2387 0.056 Uiso 1 1 calc R . . C67 C 0.84973(19) -0.3294(3) 0.13848(12) 0.0230(12) Uani 1 1 d . . . H67A H 0.8737 -0.3382 0.1303 0.028 Uiso 1 1 calc R . . H67B H 0.8301 -0.3475 0.1271 0.028 Uiso 1 1 calc R . . C68 C 0.8441(3) -0.2567(3) 0.14248(15) 0.0398(19) Uani 1 1 d . . . H68A H 0.8458 -0.2350 0.1253 0.060 Uiso 1 1 calc R . . H68B H 0.8631 -0.2402 0.1545 0.060 Uiso 1 1 calc R . . H68C H 0.8199 -0.2490 0.1501 0.060 Uiso 1 1 calc R . . C69 C 0.88690(19) -0.3281(3) 0.19820(13) 0.0268(13) Uani 1 1 d . . . H69A H 0.8800 -0.2836 0.2022 0.032 Uiso 1 1 calc R . . H69B H 0.8882 -0.3513 0.2153 0.032 Uiso 1 1 calc R . . C70 C 0.9250(2) -0.3277(4) 0.18613(18) 0.0426(19) Uani 1 1 d . . . H70A H 0.9420 -0.3059 0.1982 0.064 Uiso 1 1 calc R . . H70B H 0.9242 -0.3053 0.1691 0.064 Uiso 1 1 calc R . . H70C H 0.9332 -0.3715 0.1834 0.064 Uiso 1 1 calc R . . C71 C 0.79703(19) -0.3524(3) 0.19074(14) 0.0289(14) Uani 1 1 d . . . H71A H 0.7821 -0.3308 0.1770 0.035 Uiso 1 1 calc R . . H71B H 0.7857 -0.3944 0.1942 0.035 Uiso 1 1 calc R . . C72 C 0.7958(3) -0.3132(5) 0.21620(19) 0.052(2) Uani 1 1 d . . . H72A H 0.7704 -0.3101 0.2223 0.078 Uiso 1 1 calc R . . H72B H 0.8053 -0.2704 0.2127 0.078 Uiso 1 1 calc R . . H72C H 0.8108 -0.3337 0.2299 0.078 Uiso 1 1 calc R . . C73 C 0.51800(17) -0.7818(3) 0.13209(12) 0.0224(12) Uani 1 1 d . . . C74 C 0.48514(18) -0.7378(4) 0.13201(15) 0.0337(16) Uani 1 1 d . . . H74A H 0.4903 -0.7006 0.1209 0.051 Uiso 1 1 calc R . . H74B H 0.4801 -0.7239 0.1502 0.051 Uiso 1 1 calc R . . H74C H 0.4638 -0.7605 0.1249 0.051 Uiso 1 1 calc R . . C75 C 0.5113(2) -0.8411(3) 0.14862(14) 0.0310(15) Uani 1 1 d . . . H75A H 0.5058 -0.8288 0.1669 0.046 Uiso 1 1 calc R . . H75B H 0.5331 -0.8680 0.1484 0.046 Uiso 1 1 calc R . . H75C H 0.4905 -0.8647 0.1411 0.046 Uiso 1 1 calc R . . C76 C 0.52865(19) -0.7989(3) 0.10392(12) 0.0271(13) Uani 1 1 d . . . H76A H 0.5353 -0.7602 0.0943 0.041 Uiso 1 1 calc R . . H76B H 0.5079 -0.8196 0.0949 0.041 Uiso 1 1 calc R . . H76C H 0.5496 -0.8280 0.1044 0.041 Uiso 1 1 calc R . . C77 C 0.51346(18) -0.6386(3) 0.19642(12) 0.0257(13) Uani 1 1 d . . . C78 C 0.5157(2) -0.5961(3) 0.17201(13) 0.0316(15) Uani 1 1 d . . . H78A H 0.5414 -0.5893 0.1674 0.047 Uiso 1 1 calc R . . H78B H 0.5041 -0.5550 0.1758 0.047 Uiso 1 1 calc R . . H78C H 0.5029 -0.6165 0.1571 0.047 Uiso 1 1 calc R . . C79 C 0.4733(2) -0.6504(4) 0.20367(15) 0.0357(16) Uani 1 1 d . . . H79A H 0.4722 -0.6782 0.2192 0.053 Uiso 1 1 calc R . . H79B H 0.4607 -0.6707 0.1887 0.053 Uiso 1 1 calc R . . H79C H 0.4615 -0.6097 0.2077 0.053 Uiso 1 1 calc R . . C80 C 0.5351(2) -0.6097(4) 0.21929(14) 0.0345(16) Uani 1 1 d . . . H80A H 0.5609 -0.6067 0.2144 0.052 Uiso 1 1 calc R . . H80B H 0.5327 -0.6367 0.2351 0.052 Uiso 1 1 calc R . . H80C H 0.5256 -0.5671 0.2232 0.052 Uiso 1 1 calc R . . C81 C 0.5763(2) -0.8188(4) 0.21495(13) 0.0332(15) Uani 1 1 d . . . C82 C 0.6030(2) -0.8753(4) 0.21417(17) 0.0422(19) Uani 1 1 d . . . H82A H 0.6264 -0.8612 0.2069 0.063 Uiso 1 1 calc R . . H82B H 0.5927 -0.9089 0.2029 0.063 Uiso 1 1 calc R . . H82C H 0.6068 -0.8917 0.2322 0.063 Uiso 1 1 calc R . . C83 C 0.5389(3) -0.8399(5) 0.22460(19) 0.055(3) Uani 1 1 d . . . H83A H 0.5215 -0.8046 0.2228 0.083 Uiso 1 1 calc R . . H83B H 0.5407 -0.8525 0.2433 0.083 Uiso 1 1 calc R . . H83C H 0.5304 -0.8761 0.2140 0.083 Uiso 1 1 calc R . . C84 C 0.5918(3) -0.7650(4) 0.23188(14) 0.046(2) Uani 1 1 d . . . H84A H 0.5748 -0.7289 0.2315 0.069 Uiso 1 1 calc R . . H84B H 0.6155 -0.7518 0.2248 0.069 Uiso 1 1 calc R . . H84C H 0.5949 -0.7797 0.2502 0.069 Uiso 1 1 calc R . . C85 C 0.66012(18) -0.6370(3) 0.13720(12) 0.0240(12) Uani 1 1 d . . . H85A H 0.6608 -0.6750 0.1256 0.029 Uiso 1 1 calc R . . H85B H 0.6437 -0.6049 0.1291 0.029 Uiso 1 1 calc R . . C86 C 0.6988(2) -0.6098(4) 0.14147(15) 0.0392(18) Uani 1 1 d . . . H86A H 0.7104 -0.6031 0.1242 0.059 Uiso 1 1 calc R . . H86B H 0.7134 -0.6397 0.1520 0.059 Uiso 1 1 calc R . . H86C H 0.6971 -0.5691 0.1509 0.059 Uiso 1 1 calc R . . C87 C 0.6430(2) -0.5846(3) 0.19766(13) 0.0280(14) Uani 1 1 d . . . H87A H 0.6306 -0.5956 0.2144 0.034 Uiso 1 1 calc R . . H87B H 0.6687 -0.5740 0.2022 0.034 Uiso 1 1 calc R . . C88 C 0.6247(3) -0.5247(4) 0.18612(18) 0.0435(19) Uani 1 1 d . . . H88A H 0.6259 -0.4903 0.1992 0.065 Uiso 1 1 calc R . . H88B H 0.5990 -0.5339 0.1818 0.065 Uiso 1 1 calc R . . H88C H 0.6375 -0.5116 0.1700 0.065 Uiso 1 1 calc R . . C89 C 0.6754(2) -0.7304(3) 0.18799(13) 0.0269(13) Uani 1 1 d . . . H89A H 0.6601 -0.7681 0.1917 0.032 Uiso 1 1 calc R . . H89B H 0.6926 -0.7421 0.1737 0.032 Uiso 1 1 calc R . . C90 C 0.6975(2) -0.7140(4) 0.21318(16) 0.0393(18) Uani 1 1 d . . . H90A H 0.7137 -0.7496 0.2177 0.059 Uiso 1 1 calc R . . H90B H 0.6807 -0.7060 0.2279 0.059 Uiso 1 1 calc R . . H90C H 0.7123 -0.6758 0.2100 0.059 Uiso 1 1 calc R . . C91 C 0.64538(16) -0.8286(3) 0.10702(11) 0.0167(10) Uani 1 1 d . . . C92 C 0.68631(17) -0.8151(3) 0.10713(14) 0.0285(14) Uani 1 1 d . . . H92A H 0.6947 -0.8096 0.0888 0.043 Uiso 1 1 calc R . . H92B H 0.6994 -0.8508 0.1154 0.043 Uiso 1 1 calc R . . H92C H 0.6912 -0.7762 0.1173 0.043 Uiso 1 1 calc R . . C93 C 0.63122(18) -0.8372(3) 0.13520(11) 0.0226(12) Uani 1 1 d . . . H93A H 0.6049 -0.8463 0.1346 0.034 Uiso 1 1 calc R . . H93B H 0.6355 -0.7982 0.1454 0.034 Uiso 1 1 calc R . . H93C H 0.6441 -0.8727 0.1438 0.034 Uiso 1 1 calc R . . C94 C 0.6365(2) -0.8860(3) 0.08981(12) 0.0246(13) Uani 1 1 d . . . H94A H 0.6476 -0.8807 0.0723 0.037 Uiso 1 1 calc R . . H94B H 0.6099 -0.8899 0.0878 0.037 Uiso 1 1 calc R . . H94C H 0.6463 -0.9245 0.0983 0.037 Uiso 1 1 calc R . . C95 C 0.58116(16) -0.8202(3) 0.02652(11) 0.0173(10) Uani 1 1 d . . . C96 C 0.6091(2) -0.8705(3) 0.01913(13) 0.0283(14) Uani 1 1 d . . . H96A H 0.6080 -0.9057 0.0318 0.042 Uiso 1 1 calc R . . H96B H 0.6337 -0.8517 0.0195 0.042 Uiso 1 1 calc R . . H96C H 0.6037 -0.8864 0.0012 0.042 Uiso 1 1 calc R . . C97 C 0.54343(17) -0.8496(3) 0.02831(13) 0.0243(12) Uani 1 1 d . . . H97A H 0.5431 -0.8806 0.0428 0.036 Uiso 1 1 calc R . . H97B H 0.5374 -0.8709 0.0115 0.036 Uiso 1 1 calc R . . H97C H 0.5254 -0.8162 0.0318 0.036 Uiso 1 1 calc R . . C98 C 0.58141(19) -0.7653(3) 0.00688(12) 0.0239(12) Uani 1 1 d . . . H98A H 0.5652 -0.7314 0.0132 0.036 Uiso 1 1 calc R . . H98B H 0.5728 -0.7802 -0.0105 0.036 Uiso 1 1 calc R . . H98C H 0.6064 -0.7488 0.0053 0.036 Uiso 1 1 calc R . . C99 C 0.68207(15) -0.7004(3) 0.04056(11) 0.0167(10) Uani 1 1 d . . . C100 C 0.71057(19) -0.7365(3) 0.02450(17) 0.0342(17) Uani 1 1 d . . . H10D H 0.6989 -0.7548 0.0087 0.051 Uiso 1 1 calc R . . H10E H 0.7211 -0.7706 0.0354 0.051 Uiso 1 1 calc R . . H10F H 0.7300 -0.7072 0.0191 0.051 Uiso 1 1 calc R . . C101 C 0.66452(17) -0.6488(3) 0.02359(12) 0.0208(11) Uani 1 1 d . . . H10G H 0.6549 -0.6676 0.0071 0.031 Uiso 1 1 calc R . . H10H H 0.6829 -0.6165 0.0193 0.031 Uiso 1 1 calc R . . H10I H 0.6445 -0.6290 0.0334 0.031 Uiso 1 1 calc R . . C102 C 0.69909(18) -0.6718(3) 0.06566(13) 0.0263(13) Uani 1 1 d . . . H10J H 0.6799 -0.6524 0.0765 0.039 Uiso 1 1 calc R . . H10K H 0.7170 -0.6393 0.0607 0.039 Uiso 1 1 calc R . . H10L H 0.7113 -0.7054 0.0759 0.039 Uiso 1 1 calc R . . C103 C 0.55691(15) -0.5885(3) 0.10532(11) 0.0166(10) Uani 1 1 d . . . H10M H 0.5436 -0.6253 0.1128 0.020 Uiso 1 1 calc R . . H10N H 0.5779 -0.5783 0.1171 0.020 Uiso 1 1 calc R . . C104 C 0.5312(2) -0.5301(3) 0.10222(13) 0.0265(13) Uani 1 1 d . . . H10O H 0.5187 -0.5222 0.1191 0.040 Uiso 1 1 calc R . . H10P H 0.5130 -0.5387 0.0883 0.040 Uiso 1 1 calc R . . H10Q H 0.5456 -0.4927 0.0974 0.040 Uiso 1 1 calc R . . C105 C 0.53127(16) -0.6219(3) 0.04408(11) 0.0200(11) Uani 1 1 d . . . H10R H 0.5214 -0.5796 0.0392 0.024 Uiso 1 1 calc R . . H10S H 0.5401 -0.6419 0.0275 0.024 Uiso 1 1 calc R . . C106 C 0.49913(18) -0.6622(3) 0.05419(13) 0.0281(13) Uani 1 1 d . . . H10T H 0.4788 -0.6601 0.0414 0.042 Uiso 1 1 calc R . . H10U H 0.4910 -0.6457 0.0714 0.042 Uiso 1 1 calc R . . H10V H 0.5070 -0.7065 0.0562 0.042 Uiso 1 1 calc R . . C107 C 0.60291(16) -0.5325(3) 0.05554(12) 0.0199(11) Uani 1 1 d . . . H10W H 0.6112 -0.5407 0.0372 0.024 Uiso 1 1 calc R . . H10X H 0.5860 -0.4956 0.0548 0.024 Uiso 1 1 calc R . . C108 C 0.6365(2) -0.5129(3) 0.07217(15) 0.0312(15) Uani 1 1 d . . . H10Y H 0.6451 -0.4711 0.0663 0.047 Uiso 1 1 calc R . . H10Z H 0.6560 -0.5444 0.0699 0.047 Uiso 1 1 calc R . . H109 H 0.6297 -0.5106 0.0910 0.047 Uiso 1 1 calc R . . C109 C 0.51372(14) -0.1978(3) 0.10625(11) 0.0161(10) Uani 1 1 d . . . C110 C 0.48993(16) -0.2410(4) 0.08911(13) 0.0265(13) Uani 1 1 d . . . H11D H 0.4891 -0.2245 0.0709 0.040 Uiso 1 1 calc R . . H11E H 0.4651 -0.2422 0.0963 0.040 Uiso 1 1 calc R . . H11F H 0.5002 -0.2840 0.0891 0.040 Uiso 1 1 calc R . . C111 C 0.49888(18) -0.1302(3) 0.10625(15) 0.0280(14) Uani 1 1 d . . . H11G H 0.4983 -0.1138 0.0880 0.042 Uiso 1 1 calc R . . H11H H 0.5147 -0.1032 0.1173 0.042 Uiso 1 1 calc R . . H11I H 0.4740 -0.1301 0.1135 0.042 Uiso 1 1 calc R . . C112 C 0.51673(16) -0.2230(3) 0.13462(11) 0.0213(11) Uani 1 1 d . . . H11J H 0.5273 -0.2659 0.1344 0.032 Uiso 1 1 calc R . . H11K H 0.4923 -0.2246 0.1425 0.032 Uiso 1 1 calc R . . H11L H 0.5325 -0.1948 0.1452 0.032 Uiso 1 1 calc R . . C113 C 0.55035(15) -0.2882(3) 0.02653(11) 0.0177(10) Uani 1 1 d . . . C114 C 0.57781(18) -0.2607(3) 0.00701(12) 0.0246(13) Uani 1 1 d . . . H11M H 0.6027 -0.2712 0.0129 0.037 Uiso 1 1 calc R . . H11N H 0.5750 -0.2144 0.0062 0.037 Uiso 1 1 calc R . . H11O H 0.5734 -0.2788 -0.0107 0.037 Uiso 1 1 calc R . . C115 C 0.55445(19) -0.3598(3) 0.02840(13) 0.0249(12) Uani 1 1 d . . . H11P H 0.5389 -0.3760 0.0426 0.037 Uiso 1 1 calc R . . H11Q H 0.5801 -0.3705 0.0323 0.037 Uiso 1 1 calc R . . H11R H 0.5470 -0.3792 0.0115 0.037 Uiso 1 1 calc R . . C116 C 0.51136(17) -0.2708(4) 0.01872(13) 0.0280(14) Uani 1 1 d . . . H11S H 0.4943 -0.2912 0.0310 0.042 Uiso 1 1 calc R . . H11T H 0.5063 -0.2854 0.0006 0.042 Uiso 1 1 calc R . . H11U H 0.5083 -0.2245 0.0196 0.042 Uiso 1 1 calc R . . C117 C 0.55852(15) -0.0763(3) 0.03998(11) 0.0170(10) Uani 1 1 d . . . C118 C 0.59338(16) -0.0768(3) 0.02362(11) 0.0202(11) Uani 1 1 d . . . H11V H 0.5891 -0.1007 0.0072 0.030 Uiso 1 1 calc R . . H11W H 0.6131 -0.0970 0.0339 0.030 Uiso 1 1 calc R . . H11X H 0.6003 -0.0330 0.0193 0.030 Uiso 1 1 calc R . . C119 C 0.52650(18) -0.0528(3) 0.02306(15) 0.0312(15) Uani 1 1 d . . . H11Y H 0.5249 -0.0781 0.0067 0.047 Uiso 1 1 calc R . . H11Z H 0.5303 -0.0080 0.0185 0.047 Uiso 1 1 calc R . . H119 H 0.5037 -0.0572 0.0331 0.047 Uiso 1 1 calc R . . C120 C 0.5634(2) -0.0366(3) 0.06501(13) 0.0267(13) Uani 1 1 d . . . H12E H 0.5835 -0.0540 0.0757 0.040 Uiso 1 1 calc R . . H12F H 0.5407 -0.0376 0.0753 0.040 Uiso 1 1 calc R . . H12G H 0.5690 0.0074 0.0601 0.040 Uiso 1 1 calc R . . C121 C 0.67770(15) -0.2080(3) 0.10605(11) 0.0180(10) Uani 1 1 d . . . H12H H 0.6722 -0.1714 0.1177 0.022 Uiso 1 1 calc R . . H12I H 0.6660 -0.2465 0.1135 0.022 Uiso 1 1 calc R . . C122 C 0.71963(16) -0.2176(3) 0.10353(13) 0.0226(12) Uani 1 1 d . . . H12J H 0.7302 -0.2271 0.1211 0.034 Uiso 1 1 calc R . . H12K H 0.7307 -0.1787 0.0965 0.034 Uiso 1 1 calc R . . H12L H 0.7245 -0.2531 0.0914 0.034 Uiso 1 1 calc R . . C123 C 0.68227(16) -0.1103(3) 0.05605(12) 0.0203(11) Uani 1 1 d . . . H12M H 0.7091 -0.1164 0.0562 0.024 Uiso 1 1 calc R . . H12N H 0.6748 -0.1028 0.0374 0.024 Uiso 1 1 calc R . . C124 C 0.67393(19) -0.0496(3) 0.07180(14) 0.0287(14) Uani 1 1 d . . . H12O H 0.6907 -0.0157 0.0664 0.043 Uiso 1 1 calc R . . H12P H 0.6771 -0.0580 0.0908 0.043 Uiso 1 1 calc R . . H12Q H 0.6487 -0.0363 0.0682 0.043 Uiso 1 1 calc R . . C125 C 0.67428(16) -0.2621(3) 0.04463(11) 0.0188(11) Uani 1 1 d . . . H12R H 0.6609 -0.2571 0.0276 0.023 Uiso 1 1 calc R . . H12S H 0.7006 -0.2564 0.0408 0.023 Uiso 1 1 calc R . . C126 C 0.66896(19) -0.3315(3) 0.05373(12) 0.0250(12) Uani 1 1 d . . . H12T H 0.6823 -0.3601 0.0418 0.038 Uiso 1 1 calc R . . H12U H 0.6428 -0.3422 0.0532 0.038 Uiso 1 1 calc R . . H12V H 0.6784 -0.3365 0.0719 0.038 Uiso 1 1 calc R . . C127 C 0.60257(16) -0.3617(3) 0.13208(11) 0.0179(10) Uani 1 1 d . . . C128 C 0.58965(19) -0.3533(3) 0.10345(12) 0.0251(12) Uani 1 1 d . . . H12W H 0.5644 -0.3374 0.1033 0.038 Uiso 1 1 calc R . . H12X H 0.5907 -0.3942 0.0942 0.038 Uiso 1 1 calc R . . H12Y H 0.6055 -0.3226 0.0945 0.038 Uiso 1 1 calc R . . C129 C 0.64134(18) -0.3889(3) 0.13289(14) 0.0275(13) Uani 1 1 d . . . H127 H 0.6498 -0.3918 0.1514 0.041 Uiso 1 1 calc R . . H12Z H 0.6577 -0.3610 0.1229 0.041 Uiso 1 1 calc R . . H128 H 0.6413 -0.4314 0.1249 0.041 Uiso 1 1 calc R . . C130 C 0.57646(19) -0.4027(3) 0.14769(14) 0.0267(13) Uani 1 1 d . . . H13C H 0.5520 -0.3836 0.1472 0.040 Uiso 1 1 calc R . . H13D H 0.5850 -0.4058 0.1662 0.040 Uiso 1 1 calc R . . H13E H 0.5754 -0.4453 0.1398 0.040 Uiso 1 1 calc R . . C131 C 0.67237(19) -0.2966(3) 0.19936(13) 0.0275(13) Uani 1 1 d . . . C132 C 0.69365(19) -0.2700(4) 0.17597(14) 0.0309(14) Uani 1 1 d . . . H13F H 0.6836 -0.2285 0.1710 0.046 Uiso 1 1 calc R . . H13G H 0.6916 -0.2993 0.1609 0.046 Uiso 1 1 calc R . . H13H H 0.7195 -0.2653 0.1810 0.046 Uiso 1 1 calc R . . C133 C 0.6742(2) -0.2516(4) 0.22292(15) 0.0378(17) Uani 1 1 d . . . H13I H 0.6625 -0.2112 0.2181 0.057 Uiso 1 1 calc R . . H13J H 0.6998 -0.2441 0.2278 0.057 Uiso 1 1 calc R . . H13K H 0.6613 -0.2706 0.2380 0.057 Uiso 1 1 calc R . . C134 C 0.6870(2) -0.3628(4) 0.20717(16) 0.0380(17) Uani 1 1 d . . . H13L H 0.6736 -0.3786 0.2226 0.057 Uiso 1 1 calc R . . H13M H 0.7131 -0.3598 0.2116 0.057 Uiso 1 1 calc R . . H13N H 0.6835 -0.3922 0.1923 0.057 Uiso 1 1 calc R . . C135 C 0.54916(19) -0.2979(3) 0.21222(12) 0.0261(13) Uani 1 1 d . . . C136 C 0.5080(2) -0.2877(4) 0.20897(14) 0.0345(16) Uani 1 1 d . . . H13O H 0.4984 -0.3168 0.1954 0.052 Uiso 1 1 calc R . . H13P H 0.5033 -0.2437 0.2035 0.052 Uiso 1 1 calc R . . H13Q H 0.4959 -0.2960 0.2259 0.052 Uiso 1 1 calc R . . C137 C 0.5660(2) -0.2495(4) 0.23136(13) 0.0356(17) Uani 1 1 d . . . H13R H 0.5925 -0.2559 0.2323 0.053 Uiso 1 1 calc R . . H13S H 0.5555 -0.2553 0.2491 0.053 Uiso 1 1 calc R . . H13T H 0.5607 -0.2064 0.2250 0.053 Uiso 1 1 calc R . . C138 C 0.5572(3) -0.3653(4) 0.22109(16) 0.044(2) Uani 1 1 d . . . H13U H 0.5836 -0.3731 0.2203 0.066 Uiso 1 1 calc R . . H13V H 0.5444 -0.3953 0.2094 0.066 Uiso 1 1 calc R . . H13W H 0.5489 -0.3711 0.2394 0.066 Uiso 1 1 calc R . . C139 C 0.60153(19) -0.0763(3) 0.13773(12) 0.0237(12) Uani 1 1 d . . . H13X H 0.6260 -0.0844 0.1301 0.028 Uiso 1 1 calc R . . H13Y H 0.5826 -0.0944 0.1258 0.028 Uiso 1 1 calc R . . C140 C 0.5952(3) -0.0039(3) 0.14200(16) 0.043(2) Uani 1 1 d . . . H14D H 0.5955 0.0179 0.1248 0.065 Uiso 1 1 calc R . . H14E H 0.6147 0.0132 0.1534 0.065 Uiso 1 1 calc R . . H14F H 0.5715 0.0028 0.1505 0.065 Uiso 1 1 calc R . . C141 C 0.63535(18) -0.0763(3) 0.19896(15) 0.0280(14) Uani 1 1 d . . . H14G H 0.6278 -0.0324 0.2033 0.034 Uiso 1 1 calc R . . H14H H 0.6359 -0.1007 0.2158 0.034 Uiso 1 1 calc R . . C142 C 0.6743(2) -0.0743(4) 0.18786(17) 0.0403(18) Uani 1 1 d . . . H14I H 0.6911 -0.0572 0.2014 0.061 Uiso 1 1 calc R . . H14J H 0.6748 -0.0470 0.1721 0.061 Uiso 1 1 calc R . . H14K H 0.6820 -0.1174 0.1830 0.061 Uiso 1 1 calc R . . C143 C 0.54598(18) -0.1016(3) 0.18718(13) 0.0273(13) Uani 1 1 d . . . H14L H 0.5317 -0.0830 0.1723 0.033 Uiso 1 1 calc R . . H14M H 0.5352 -0.1436 0.1913 0.033 Uiso 1 1 calc R . . C144 C 0.5423(2) -0.0585(5) 0.21148(16) 0.043(2) Uani 1 1 d . . . H14N H 0.5163 -0.0534 0.2157 0.065 Uiso 1 1 calc R . . H14O H 0.5530 -0.0169 0.2076 0.065 Uiso 1 1 calc R . . H14P H 0.5551 -0.0778 0.2266 0.065 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 Yb1 0.01706(11) 0.01337(10) 0.01069(9) 0.00046(7) 0.00003(7) -0.00043(8) Si1 0.0233(8) 0.0166(7) 0.0107(6) 0.0003(5) 0.0007(5) -0.0007(6) Al1 0.0261(9) 0.0207(9) 0.0180(8) -0.0003(7) -0.0062(7) -0.0030(7) O1 0.0199(19) 0.0199(19) 0.0133(17) -0.0002(15) -0.0001(14) -0.0064(16) C1 0.018(3) 0.023(3) 0.018(3) -0.003(2) 0.003(2) -0.009(2) Si2 0.0123(6) 0.0119(6) 0.0107(6) 0.0004(5) 0.0003(5) 0.0003(5) Al2 0.0135(7) 0.0140(7) 0.0132(7) 0.0017(6) 0.0009(6) 0.0016(6) O2 0.0190(19) 0.0180(18) 0.0129(17) -0.0018(14) -0.0009(14) -0.0035(15) C2 0.018(3) 0.038(4) 0.032(3) -0.010(3) 0.003(2) -0.005(3) Yb2 0.01505(10) 0.01551(10) 0.01121(10) -0.00023(8) -0.00063(7) -0.00039(8) O3 0.032(2) 0.017(2) 0.0155(18) 0.0057(15) 0.0046(16) 0.0010(17) C3 0.037(4) 0.025(3) 0.029(3) 0.000(3) 0.005(3) -0.010(3) Si3 0.0106(6) 0.0132(6) 0.0115(6) 0.0010(5) -0.0004(5) -0.0003(5) Al3 0.0109(7) 0.0163(7) 0.0164(7) 0.0006(6) 0.0007(6) -0.0002(6) Yb3 0.01622(10) 0.01407(10) 0.01056(9) -0.00057(8) 0.00036(7) -0.00073(8) O4 0.028(2) 0.022(2) 0.0179(19) -0.0013(16) 0.0050(16) 0.0026(17) C4 0.025(3) 0.031(3) 0.013(2) -0.010(2) 0.001(2) -0.007(2) Si4 0.0227(8) 0.0169(7) 0.0121(7) 0.0007(5) -0.0021(6) 0.0000(6) Al4 0.0241(9) 0.0195(8) 0.0147(8) -0.0031(6) 0.0019(6) -0.0026(7) Yb4 0.01463(10) 0.01577(10) 0.01064(9) 0.00005(8) -0.00055(7) -0.00095(8) O5 0.0108(16) 0.0128(17) 0.0127(16) 0.0011(13) 0.0016(13) 0.0030(13) C5 0.044(4) 0.033(4) 0.021(3) 0.013(3) 0.007(3) 0.014(3) Si5 0.0220(8) 0.0196(7) 0.0118(7) 0.0007(5) 0.0023(5) -0.0008(6) Al5 0.0260(9) 0.0197(8) 0.0149(8) -0.0003(6) -0.0041(7) -0.0039(7) O6 0.0165(18) 0.0118(16) 0.0136(17) 0.0019(13) -0.0011(14) -0.0001(14) C6 0.058(5) 0.054(5) 0.029(4) 0.019(4) 0.022(4) 0.009(4) Si6 0.0118(6) 0.0119(6) 0.0107(6) -0.0004(5) 0.0005(5) 0.0002(5) Al6 0.0135(7) 0.0122(7) 0.0138(7) 0.0007(6) 0.0012(6) 0.0013(6) O7 0.0166(18) 0.0185(19) 0.0131(17) -0.0015(14) -0.0002(14) -0.0034(15) C7 0.069(6) 0.052(5) 0.016(3) 0.006(3) -0.004(3) 0.015(4) Si7 0.0097(6) 0.0126(6) 0.0117(6) 0.0004(5) 0.0001(5) -0.0006(5) Al7 0.0107(7) 0.0151(7) 0.0159(7) 0.0007(6) 0.0009(5) -0.0002(6) O8 0.0136(17) 0.0161(18) 0.0177(18) 0.0008(14) 0.0049(14) -0.0028(14) C8 0.044(4) 0.036(4) 0.038(4) 0.017(3) 0.007(3) 0.011(3) Si8 0.0197(7) 0.0170(7) 0.0128(7) 0.0009(5) -0.0013(5) -0.0017(6) Al8 0.0231(9) 0.0187(8) 0.0151(8) -0.0027(6) 0.0022(6) -0.0040(7) C9 0.030(3) 0.023(3) 0.018(3) -0.003(2) 0.005(2) 0.005(2) O9 0.0096(16) 0.0154(17) 0.0131(16) -0.0002(14) -0.0005(13) -0.0001(13) C10 0.029(3) 0.023(3) 0.025(3) 0.002(2) 0.003(2) 0.005(2) O10 0.0107(16) 0.0179(18) 0.0122(16) -0.0004(14) 0.0018(13) -0.0012(13) C11 0.053(5) 0.037(4) 0.020(3) -0.011(3) -0.004(3) 0.009(3) O11 0.0148(18) 0.0119(17) 0.0180(18) 0.0025(14) -0.0011(14) -0.0015(14) C12 0.038(4) 0.027(3) 0.037(4) -0.001(3) 0.015(3) 0.003(3) O12 0.0202(19) 0.0138(17) 0.0117(17) -0.0006(13) -0.0032(14) -0.0032(14) C13 0.030(3) 0.032(3) 0.021(3) 0.005(2) -0.004(2) -0.013(3) O13 0.024(2) 0.0140(18) 0.0110(16) -0.0002(14) -0.0025(14) 0.0000(15) C14 0.036(4) 0.066(5) 0.057(5) -0.025(4) 0.015(3) -0.047(4) O14 0.023(2) 0.0155(18) 0.0143(18) -0.0007(14) -0.0005(15) -0.0014(15) C15 0.038(4) 0.019(3) 0.043(4) -0.008(3) -0.013(3) -0.001(3) O15 0.028(2) 0.024(2) 0.0154(19) 0.0016(16) 0.0046(16) -0.0021(18) C16 0.051(5) 0.018(3) 0.065(6) -0.002(3) -0.014(4) 0.004(3) O16 0.028(2) 0.031(2) 0.022(2) 0.0071(19) -0.0045(17) 0.0012(19) C17 0.037(4) 0.019(3) 0.033(3) -0.006(2) -0.012(3) 0.004(3) O17 0.025(2) 0.0171(18) 0.0105(16) 0.0005(14) -0.0010(14) -0.0031(16) C18 0.060(6) 0.037(4) 0.051(5) -0.010(4) -0.035(4) 0.010(4) O18 0.0198(19) 0.0207(19) 0.0144(18) -0.0019(15) 0.0021(15) -0.0058(16) C19 0.022(3) 0.016(2) 0.015(2) 0.0036(19) -0.001(2) 0.003(2) O19 0.030(2) 0.030(2) 0.019(2) -0.0009(18) 0.0090(17) 0.0028(19) C20 0.019(3) 0.034(4) 0.041(4) 0.016(3) 0.000(3) 0.004(3) O20 0.034(2) 0.021(2) 0.0165(19) 0.0038(16) 0.0046(17) -0.0002(18) C21 0.034(3) 0.021(3) 0.015(3) 0.003(2) -0.002(2) -0.001(2) O21 0.0143(17) 0.0118(17) 0.0102(16) -0.0009(13) -0.0012(13) 0.0010(13) C22 0.039(4) 0.017(3) 0.020(3) 0.001(2) 0.000(2) 0.009(2) O22 0.0150(17) 0.0130(17) 0.0116(16) 0.0019(13) -0.0002(13) 0.0006(13) C23 0.021(3) 0.016(2) 0.015(2) -0.0036(19) -0.0021(19) -0.003(2) O23 0.0202(19) 0.0114(17) 0.0123(16) -0.0027(13) 0.0010(14) -0.0047(14) C24 0.023(3) 0.023(3) 0.029(3) -0.001(2) -0.004(2) -0.009(2) O24 0.0142(17) 0.0150(17) 0.0157(18) -0.0006(14) 0.0047(14) -0.0010(14) C25 0.033(3) 0.028(3) 0.024(3) -0.010(2) -0.002(3) 0.007(3) O25 0.0065(15) 0.0135(16) 0.0136(16) 0.0028(13) -0.0005(12) -0.0019(13) C26 0.031(3) 0.027(3) 0.019(3) 0.003(2) -0.004(2) -0.006(3) O26 0.0118(17) 0.0183(18) 0.0110(16) 0.0010(14) 0.0032(13) -0.0012(14) C27 0.013(2) 0.018(3) 0.023(3) 0.002(2) 0.004(2) -0.0014(19) O27 0.0150(18) 0.0137(17) 0.0164(18) 0.0029(14) -0.0020(14) 0.0000(14) C28 0.026(3) 0.026(3) 0.036(4) 0.007(3) -0.007(3) -0.009(3) O28 0.0178(18) 0.0120(17) 0.0148(17) -0.0008(13) -0.0053(14) -0.0023(14) C29 0.025(3) 0.025(3) 0.058(5) 0.002(3) 0.024(3) 0.003(3) O29 0.023(2) 0.0152(18) 0.0114(16) 0.0004(14) 0.0007(14) -0.0013(15) C30 0.022(3) 0.018(3) 0.020(3) 0.004(2) 0.004(2) -0.003(2) O30 0.023(2) 0.025(2) 0.0132(18) 0.0022(15) 0.0011(15) -0.0040(17) C31 0.018(2) 0.016(2) 0.016(2) -0.0010(19) 0.0017(19) 0.0018(19) O31 0.022(2) 0.0146(18) 0.0141(17) -0.0008(14) -0.0004(14) -0.0003(15) C32 0.007(2) 0.021(3) 0.029(3) -0.001(2) 0.005(2) -0.0037(19) O32 0.026(2) 0.032(2) 0.023(2) 0.0035(19) -0.0071(17) 0.0033(19) C33 0.022(3) 0.013(2) 0.023(3) 0.003(2) 0.004(2) 0.001(2) C34 0.040(4) 0.018(3) 0.035(4) -0.004(3) 0.000(3) -0.008(3) C35 0.018(3) 0.022(3) 0.014(2) 0.000(2) -0.0015(19) 0.001(2) C36 0.023(3) 0.034(3) 0.021(3) -0.003(2) -0.001(2) -0.004(3) C37 0.010(2) 0.024(3) 0.017(2) 0.002(2) 0.0039(18) -0.0003(19) C38 0.019(3) 0.026(3) 0.038(4) 0.005(3) 0.012(3) 0.009(2) C39 0.019(3) 0.029(3) 0.019(3) 0.001(2) 0.003(2) -0.005(2) C40 0.015(3) 0.044(4) 0.022(3) 0.002(3) 0.001(2) -0.008(3) C41 0.020(3) 0.017(2) 0.015(2) -0.0029(19) -0.0021(19) -0.002(2) C42 0.033(3) 0.013(2) 0.027(3) -0.006(2) 0.002(3) -0.002(2) C43 0.031(3) 0.022(3) 0.020(3) -0.004(2) 0.007(2) -0.006(2) C44 0.023(3) 0.036(4) 0.023(3) -0.007(3) -0.009(2) 0.002(3) C45 0.015(2) 0.013(2) 0.019(2) 0.0061(19) 0.0021(19) -0.0016(18) C46 0.021(3) 0.028(3) 0.046(4) 0.020(3) -0.004(3) 0.001(2) C47 0.021(3) 0.023(3) 0.017(3) 0.005(2) 0.001(2) -0.002(2) C48 0.031(3) 0.015(3) 0.034(3) -0.005(2) 0.010(3) -0.004(2) C49 0.013(2) 0.018(2) 0.022(3) 0.000(2) -0.0022(19) 0.0009(19) C50 0.019(3) 0.024(3) 0.032(3) -0.003(2) -0.004(2) 0.002(2) C51 0.018(3) 0.024(3) 0.020(3) 0.004(2) 0.002(2) -0.004(2) C52 0.032(4) 0.025(3) 0.039(4) -0.004(3) -0.003(3) -0.011(3) C53 0.025(3) 0.023(3) 0.016(3) -0.001(2) 0.004(2) 0.004(2) C54 0.034(3) 0.024(3) 0.022(3) -0.005(2) -0.003(2) 0.004(3) C55 0.028(3) 0.013(2) 0.014(2) -0.0018(19) -0.004(2) 0.000(2) C56 0.032(3) 0.024(3) 0.032(3) -0.006(3) -0.004(3) 0.010(3) C57 0.041(4) 0.017(3) 0.025(3) 0.000(2) 0.001(3) -0.005(3) C58 0.032(3) 0.022(3) 0.019(3) -0.004(2) -0.004(2) 0.000(2) C59 0.045(4) 0.031(4) 0.020(3) 0.005(3) 0.011(3) 0.002(3) C60 0.062(5) 0.052(5) 0.013(3) -0.004(3) 0.004(3) 0.001(4) C61 0.066(6) 0.036(4) 0.032(4) 0.016(3) 0.017(4) 0.004(4) C62 0.037(4) 0.050(5) 0.039(4) 0.007(4) 0.017(3) 0.001(4) C63 0.031(3) 0.027(3) 0.025(3) 0.001(2) -0.010(3) 0.003(3) C64 0.042(4) 0.032(4) 0.045(4) 0.006(3) -0.022(4) 0.005(3) C65 0.027(3) 0.035(4) 0.035(4) 0.001(3) -0.006(3) -0.002(3) C66 0.046(4) 0.036(4) 0.030(4) -0.001(3) -0.016(3) -0.001(3) C67 0.034(3) 0.018(3) 0.018(3) 0.001(2) 0.005(2) -0.004(2) C68 0.075(6) 0.017(3) 0.027(3) 0.001(3) 0.004(4) 0.002(3) C69 0.032(3) 0.026(3) 0.022(3) -0.005(2) -0.004(2) -0.006(3) C70 0.026(4) 0.046(5) 0.055(5) -0.002(4) 0.002(3) -0.014(3) C71 0.027(3) 0.027(3) 0.033(3) -0.005(3) 0.005(3) -0.001(3) C72 0.045(5) 0.055(5) 0.058(5) -0.030(5) 0.025(4) -0.010(4) C73 0.023(3) 0.028(3) 0.016(3) -0.007(2) 0.001(2) -0.008(2) C74 0.019(3) 0.048(4) 0.034(4) -0.010(3) -0.001(3) 0.001(3) C75 0.035(4) 0.029(3) 0.029(3) 0.000(3) 0.007(3) -0.014(3) C76 0.028(3) 0.034(3) 0.020(3) -0.007(2) -0.002(2) -0.006(3) C77 0.028(3) 0.030(3) 0.019(3) -0.001(2) 0.005(2) 0.007(3) C78 0.042(4) 0.030(3) 0.022(3) 0.001(3) 0.005(3) 0.012(3) C79 0.035(4) 0.039(4) 0.033(4) -0.008(3) 0.012(3) 0.003(3) C80 0.041(4) 0.040(4) 0.022(3) -0.006(3) 0.004(3) 0.008(3) C81 0.046(4) 0.032(4) 0.021(3) 0.013(3) 0.007(3) 0.003(3) C82 0.053(5) 0.035(4) 0.039(4) 0.020(3) 0.004(4) 0.007(4) C83 0.050(5) 0.066(6) 0.049(5) 0.031(5) 0.024(4) 0.000(5) C84 0.076(6) 0.044(5) 0.017(3) 0.007(3) -0.006(3) 0.013(4) C85 0.026(3) 0.026(3) 0.020(3) 0.003(2) -0.002(2) -0.011(2) C86 0.030(4) 0.056(5) 0.032(4) 0.007(3) -0.005(3) -0.018(3) C87 0.036(4) 0.022(3) 0.026(3) -0.005(2) -0.011(3) -0.003(3) C88 0.058(5) 0.020(3) 0.053(5) 0.003(3) -0.003(4) -0.002(3) C89 0.035(4) 0.020(3) 0.025(3) 0.001(2) -0.006(3) -0.001(3) C90 0.050(5) 0.034(4) 0.034(4) -0.002(3) -0.020(3) 0.000(3) C91 0.021(3) 0.014(2) 0.015(2) 0.0028(19) -0.0014(19) 0.0025(19) C92 0.021(3) 0.027(3) 0.037(4) 0.011(3) -0.003(3) 0.003(2) C93 0.032(3) 0.021(3) 0.014(2) 0.004(2) 0.000(2) 0.001(2) C94 0.040(4) 0.015(3) 0.018(3) -0.001(2) -0.002(2) 0.008(2) C95 0.021(3) 0.015(2) 0.016(2) -0.0052(19) -0.0036(19) 0.000(2) C96 0.037(4) 0.024(3) 0.024(3) -0.010(2) -0.004(3) 0.007(3) C97 0.024(3) 0.022(3) 0.027(3) -0.003(2) -0.004(2) -0.007(2) C98 0.032(3) 0.025(3) 0.015(3) 0.003(2) -0.003(2) -0.006(2) C99 0.014(2) 0.014(2) 0.022(3) 0.0033(19) 0.0057(19) 0.0007(19) C100 0.023(3) 0.024(3) 0.056(5) 0.001(3) 0.020(3) 0.003(3) C101 0.023(3) 0.020(3) 0.020(3) 0.005(2) 0.003(2) -0.001(2) C102 0.027(3) 0.026(3) 0.026(3) 0.006(2) -0.006(2) -0.010(2) C103 0.017(2) 0.015(2) 0.017(2) -0.0018(19) 0.0025(19) 0.0017(19) C104 0.039(4) 0.020(3) 0.021(3) -0.008(2) 0.001(3) 0.008(3) C105 0.019(3) 0.026(3) 0.015(2) 0.000(2) -0.001(2) 0.002(2) C106 0.025(3) 0.036(4) 0.023(3) -0.005(3) -0.001(2) -0.008(3) C107 0.023(3) 0.014(2) 0.023(3) 0.004(2) 0.004(2) 0.002(2) C108 0.036(4) 0.018(3) 0.040(4) -0.005(3) 0.000(3) -0.009(3) C109 0.012(2) 0.020(3) 0.016(2) 0.000(2) 0.0038(18) -0.0003(19) C110 0.014(3) 0.044(4) 0.022(3) -0.002(3) 0.003(2) -0.006(2) C111 0.021(3) 0.023(3) 0.041(4) 0.005(3) 0.014(3) 0.007(2) C112 0.020(3) 0.029(3) 0.016(3) 0.001(2) 0.002(2) -0.003(2) C113 0.018(3) 0.017(2) 0.019(3) -0.004(2) -0.004(2) -0.001(2) C114 0.031(3) 0.025(3) 0.018(3) -0.003(2) 0.007(2) -0.005(2) C115 0.031(3) 0.016(3) 0.028(3) -0.005(2) 0.000(2) -0.003(2) C116 0.020(3) 0.040(4) 0.024(3) -0.009(3) -0.008(2) 0.001(3) C117 0.017(2) 0.013(2) 0.020(3) 0.0049(19) 0.001(2) 0.0012(19) C118 0.021(3) 0.023(3) 0.017(3) 0.004(2) 0.004(2) -0.002(2) C119 0.021(3) 0.027(3) 0.045(4) 0.017(3) -0.005(3) 0.004(2) C120 0.039(4) 0.017(3) 0.025(3) -0.004(2) 0.010(3) -0.003(2) C121 0.015(2) 0.021(3) 0.018(2) 0.000(2) -0.0037(19) 0.000(2) C122 0.015(3) 0.025(3) 0.028(3) 0.000(2) -0.004(2) 0.002(2) C123 0.017(3) 0.024(3) 0.020(3) 0.003(2) 0.002(2) -0.005(2) C124 0.027(3) 0.025(3) 0.034(3) -0.003(3) -0.001(3) -0.010(3) C125 0.020(3) 0.019(3) 0.017(3) -0.003(2) 0.001(2) 0.000(2) C126 0.032(3) 0.024(3) 0.019(3) -0.004(2) -0.002(2) 0.001(2) C127 0.024(3) 0.014(2) 0.015(2) -0.0008(19) -0.002(2) -0.001(2) C128 0.033(3) 0.027(3) 0.016(3) -0.002(2) -0.005(2) 0.003(3) C129 0.028(3) 0.023(3) 0.031(3) -0.003(2) -0.004(3) 0.011(2) C130 0.035(3) 0.016(3) 0.029(3) 0.000(2) 0.001(3) -0.006(2) C131 0.027(3) 0.030(3) 0.026(3) 0.000(2) -0.010(2) 0.004(3) C132 0.024(3) 0.040(4) 0.030(3) 0.002(3) -0.002(3) 0.000(3) C133 0.037(4) 0.045(4) 0.032(4) -0.005(3) -0.011(3) 0.002(3) C134 0.037(4) 0.040(4) 0.037(4) 0.008(3) -0.014(3) 0.009(3) C135 0.032(3) 0.032(3) 0.014(3) 0.003(2) 0.007(2) -0.005(3) C136 0.033(4) 0.049(4) 0.021(3) -0.002(3) 0.007(3) -0.013(3) C137 0.039(4) 0.054(5) 0.014(3) -0.004(3) 0.003(3) -0.010(3) C138 0.066(6) 0.039(4) 0.027(4) 0.015(3) 0.010(4) -0.001(4) C139 0.031(3) 0.019(3) 0.021(3) 0.002(2) 0.007(2) -0.004(2) C140 0.080(6) 0.019(3) 0.031(4) 0.001(3) 0.010(4) -0.001(4) C141 0.023(3) 0.023(3) 0.038(4) -0.009(3) 0.000(3) -0.008(2) C142 0.031(4) 0.041(4) 0.049(5) -0.010(4) 0.001(3) -0.015(3) C143 0.027(3) 0.029(3) 0.025(3) -0.005(3) 0.000(2) -0.001(3) C144 0.039(4) 0.057(5) 0.034(4) -0.026(4) 0.006(3) -0.007(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 Yb1 O6 2.410(4) . ? Yb1 O2 2.412(4) . ? Yb1 O1 2.419(4) . ? Yb1 O5 2.428(4) . ? Yb1 C13 2.657(6) . ? Yb1 C31 2.665(6) . ? Yb1 Si1 3.1507(15) . ? Yb1 Si2 3.1592(14) . ? Yb1 Al1 3.2594(18) . ? Yb1 Al2 3.2678(16) . ? Si1 O3 1.603(4) . ? Si1 O1 1.610(4) . ? Si1 O4 1.614(5) . ? Si1 O2 1.675(4) . ? Al1 O1 1.815(4) . ? Al1 C15 1.975(7) . ? Al1 C17 2.000(7) . ? Al1 C13 2.060(7) . ? C1 O2 1.468(7) . ? C1 C4 1.509(8) . ? C1 C3 1.522(9) . ? C1 C2 1.526(9) . ? Si2 O7 1.609(4) . ? Si2 O5 1.614(4) . ? Si2 O8 1.615(4) . ? Si2 O6 1.673(4) . ? Al2 O5 1.815(4) . ? Al2 C35 1.975(6) . ? Al2 C33 1.989(6) . ? Al2 C31 2.062(6) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? Yb2 O10 2.406(4) . ? Yb2 O14 2.417(4) . ? Yb2 O13 2.422(4) . ? Yb2 O9 2.431(4) . ? Yb2 C67 2.651(6) . ? Yb2 C49 2.660(5) . ? Yb2 Si3 3.1541(14) . ? Yb2 Si4 3.1592(16) . ? Yb2 Al4 3.2459(18) . ? Yb2 Al3 3.2665(16) . ? O3 C5 1.450(7) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? Si3 O9 1.607(4) . ? Si3 O12 1.611(4) . ? Si3 O11 1.617(4) . ? Si3 O10 1.670(4) . ? Al3 O9 1.815(4) . ? Al3 C53 1.977(6) . ? Al3 C51 1.996(6) . ? Al3 C49 2.061(6) . ? Yb3 O22 2.405(4) . ? Yb3 O17 2.405(4) . ? Yb3 O18 2.414(4) . ? Yb3 O21 2.431(4) . ? Yb3 C103 2.655(6) . ? Yb3 C85 2.659(6) . ? Yb3 Si6 3.1511(14) . ? Yb3 Si5 3.1520(16) . ? Yb3 Al5 3.2379(18) . ? Yb3 Al6 3.2630(16) . ? O4 C9 1.462(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? Si4 O13 1.603(4) . ? Si4 O15 1.605(5) . ? Si4 O16 1.613(5) . ? Si4 O14 1.675(4) . ? Al4 O13 1.822(4) . ? Al4 C69 1.977(7) . ? Al4 C71 2.006(7) . ? Al4 C67 2.064(6) . ? Yb4 O31 2.407(4) . ? Yb4 O26 2.408(4) . ? Yb4 O29 2.414(4) . ? Yb4 O25 2.429(4) . ? Yb4 C139 2.659(6) . ? Yb4 C121 2.666(6) . ? Yb4 Si8 3.1487(16) . ? Yb4 Si7 3.1552(14) . ? Yb4 Al8 3.2536(18) . ? Yb4 Al7 3.2713(16) . ? C5 C6 1.516(11) . ? C5 C7 1.521(12) . ? C5 C8 1.538(10) . ? Si5 O20 1.601(5) . ? Si5 O19 1.611(5) . ? Si5 O17 1.611(4) . ? Si5 O18 1.675(4) . ? Al5 O17 1.818(5) . ? Al5 C87 1.969(7) . ? Al5 C89 1.996(7) . ? Al5 C85 2.056(6) . ? O6 C19 1.475(6) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? Si6 O21 1.609(4) . ? Si6 O23 1.611(4) . ? Si6 O24 1.614(4) . ? Si6 O22 1.672(4) . ? Al6 O21 1.816(4) . ? Al6 C105 1.975(6) . ? Al6 C107 1.988(6) . ? Al6 C103 2.060(6) . ? O7 C23 1.453(6) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? Si7 O25 1.609(4) . ? Si7 O28 1.610(4) . ? Si7 O27 1.615(4) . ? Si7 O26 1.674(4) . ? Al7 O25 1.817(4) . ? Al7 C125 1.973(6) . ? Al7 C123 1.994(6) . ? Al7 C121 2.058(6) . ? O8 C27 1.446(6) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? Si8 O29 1.609(4) . ? Si8 O30 1.611(4) . ? Si8 O32 1.613(5) . ? Si8 O31 1.672(4) . ? Al8 O29 1.823(4) . ? Al8 C141 1.977(7) . ? Al8 C143 2.006(7) . ? Al8 C139 2.060(6) . ? C9 C11 1.511(9) . ? C9 C10 1.526(9) . ? C9 C12 1.530(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? O10 C37 1.473(6) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? O11 C45 1.454(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? O12 C41 1.451(6) . ? C13 C14 1.541(9) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? O14 C55 1.475(7) . ? C15 C16 1.533(10) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? O15 C59 1.446(7) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? O16 C63 1.459(8) . ? C17 C18 1.531(10) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? O18 C73 1.479(7) . ? C19 C20 1.517(9) . ? C19 C22 1.520(8) . ? C19 C21 1.527(8) . ? O19 C77 1.456(8) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? O20 C81 1.454(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? O22 C91 1.473(6) . ? C23 C26 1.517(8) . ? C23 C25 1.518(8) . ? C23 C24 1.521(8) . ? O23 C95 1.454(6) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O24 C99 1.448(6) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? O26 C109 1.469(6) . ? C27 C29 1.522(8) . ? C27 C30 1.523(8) . ? C27 C28 1.532(9) . ? O27 C117 1.456(6) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O28 C113 1.449(6) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? O30 C135 1.444(7) . ? C31 C32 1.545(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? O31 C127 1.475(7) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? O32 C131 1.453(8) . ? C33 C34 1.539(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.530(8) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.515(8) . ? C37 C39 1.523(8) . ? C37 C40 1.529(9) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C43 1.520(8) . ? C41 C42 1.520(8) . ? C41 C44 1.528(8) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C48 1.513(8) . ? C45 C46 1.518(8) . ? C45 C47 1.522(8) . ? 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 1.549(8) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.529(9) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.533(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.519(9) . ? C55 C57 1.519(9) . ? C55 C58 1.520(8) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C61 1.515(10) . ? C59 C62 1.520(11) . ? C59 C60 1.521(11) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C65 1.518(10) . ? C63 C66 1.526(10) . ? C63 C64 1.532(10) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.556(9) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.522(10) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C72 1.526(10) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.515(10) . ? C73 C76 1.517(8) . ? C73 C75 1.521(9) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C80 1.517(10) . ? C77 C78 1.522(9) . ? C77 C79 1.534(10) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 C83 1.519(11) . ? C81 C84 1.523(12) . ? C81 C82 1.536(11) . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.537(9) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.539(10) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.537(9) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C94 1.519(8) . ? C91 C92 1.522(8) . ? C91 C93 1.525(8) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C97 1.513(8) . ? C95 C96 1.518(8) . ? C95 C98 1.520(8) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 C101 1.520(8) . ? C99 C100 1.525(8) . ? C99 C102 1.527(8) . ? C100 H10D 0.9800 . ? C100 H10E 0.9800 . ? C100 H10F 0.9800 . ? C101 H10G 0.9800 . ? C101 H10H 0.9800 . ? C101 H10I 0.9800 . ? C102 H10J 0.9800 . ? C102 H10K 0.9800 . ? C102 H10L 0.9800 . ? C103 C104 1.553(8) . ? C103 H10M 0.9900 . ? C103 H10N 0.9900 . ? C104 H10O 0.9800 . ? C104 H10P 0.9800 . ? C104 H10Q 0.9800 . ? C105 C106 1.538(9) . ? C105 H10R 0.9900 . ? C105 H10S 0.9900 . ? C106 H10T 0.9800 . ? C106 H10U 0.9800 . ? C106 H10V 0.9800 . ? C107 C108 1.535(9) . ? C107 H10W 0.9900 . ? C107 H10X 0.9900 . ? C108 H10Y 0.9800 . ? C108 H10Z 0.9800 . ? C108 H109 0.9800 . ? C109 C111 1.521(8) . ? C109 C110 1.521(8) . ? C109 C112 1.526(8) . ? C110 H11D 0.9800 . ? C110 H11E 0.9800 . ? C110 H11F 0.9800 . ? C111 H11G 0.9800 . ? C111 H11H 0.9800 . ? C111 H11I 0.9800 . ? C112 H11J 0.9800 . ? C112 H11K 0.9800 . ? C112 H11L 0.9800 . ? C113 C115 1.516(8) . ? C113 C116 1.519(8) . ? C113 C114 1.524(8) . ? C114 H11M 0.9800 . ? C114 H11N 0.9800 . ? C114 H11O 0.9800 . ? C115 H11P 0.9800 . ? C115 H11Q 0.9800 . ? C115 H11R 0.9800 . ? C116 H11S 0.9800 . ? C116 H11T 0.9800 . ? C116 H11U 0.9800 . ? C117 C120 1.521(8) . ? C117 C118 1.522(8) . ? C117 C119 1.524(8) . ? C118 H11V 0.9800 . ? C118 H11W 0.9800 . ? C118 H11X 0.9800 . ? C119 H11Y 0.9800 . ? C119 H11Z 0.9800 . ? C119 H119 0.9800 . ? C120 H12E 0.9800 . ? C120 H12F 0.9800 . ? C120 H12G 0.9800 . ? C121 C122 1.551(8) . ? C121 H12H 0.9900 . ? C121 H12I 0.9900 . ? C122 H12J 0.9800 . ? C122 H12K 0.9800 . ? C122 H12L 0.9800 . ? C123 C124 1.534(9) . ? C123 H12M 0.9900 . ? C123 H12N 0.9900 . ? C124 H12O 0.9800 . ? C124 H12P 0.9800 . ? C124 H12Q 0.9800 . ? C125 C126 1.542(9) . ? C125 H12R 0.9900 . ? C125 H12S 0.9900 . ? C126 H12T 0.9800 . ? C126 H12U 0.9800 . ? C126 H12V 0.9800 . ? C127 C130 1.511(8) . ? C127 C128 1.523(8) . ? C127 C129 1.528(9) . ? C128 H12W 0.9800 . ? C128 H12X 0.9800 . ? C128 H12Y 0.9800 . ? C129 H127 0.9800 . ? C129 H12Z 0.9800 . ? C129 H128 0.9800 . ? C130 H13C 0.9800 . ? C130 H13D 0.9800 . ? C130 H13E 0.9800 . ? C131 C133 1.517(10) . ? C131 C132 1.522(10) . ? C131 C134 1.542(10) . ? C132 H13F 0.9800 . ? C132 H13G 0.9800 . ? C132 H13H 0.9800 . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C133 H13K 0.9800 . ? C134 H13L 0.9800 . ? C134 H13M 0.9800 . ? C134 H13N 0.9800 . ? C135 C138 1.514(10) . ? C135 C137 1.527(10) . ? C135 C136 1.527(10) . ? C136 H13O 0.9800 . ? C136 H13P 0.9800 . ? C136 H13Q 0.9800 . ? C137 H13R 0.9800 . ? C137 H13S 0.9800 . ? C137 H13T 0.9800 . ? C138 H13U 0.9800 . ? C138 H13V 0.9800 . ? C138 H13W 0.9800 . ? C139 C140 1.554(9) . ? C139 H13X 0.9900 . ? C139 H13Y 0.9900 . ? C140 H14D 0.9800 . ? C140 H14E 0.9800 . ? C140 H14F 0.9800 . ? C141 C142 1.534(10) . ? C141 H14G 0.9900 . ? C141 H14H 0.9900 . ? C142 H14I 0.9800 . ? C142 H14J 0.9800 . ? C142 H14K 0.9800 . ? C143 C144 1.528(9) . ? C143 H14L 0.9900 . ? C143 H14M 0.9900 . ? C144 H14N 0.9800 . ? C144 H14O 0.9800 . ? C144 H14P 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 O6 Yb1 O2 100.22(13) . . ? O6 Yb1 O1 121.17(13) . . ? O2 Yb1 O1 61.71(13) . . ? O6 Yb1 O5 61.31(12) . . ? O2 Yb1 O5 122.03(13) . . ? O1 Yb1 O5 175.70(13) . . ? O6 Yb1 C13 95.77(19) . . ? O2 Yb1 C13 132.77(16) . . ? O1 Yb1 C13 71.95(17) . . ? O5 Yb1 C13 104.67(16) . . ? O6 Yb1 C31 132.66(15) . . ? O2 Yb1 C31 96.88(15) . . ? O1 Yb1 C31 105.83(15) . . ? O5 Yb1 C31 72.16(14) . . ? C13 Yb1 C31 104.1(2) . . ? O6 Yb1 Si1 113.11(9) . . ? O2 Yb1 Si1 31.64(10) . . ? O1 Yb1 Si1 30.10(10) . . ? O5 Yb1 Si1 153.67(9) . . ? C13 Yb1 Si1 101.47(14) . . ? C31 Yb1 Si1 104.44(12) . . ? O6 Yb1 Si2 31.45(9) . . ? O2 Yb1 Si2 111.91(10) . . ? O1 Yb1 Si2 152.61(11) . . ? O5 Yb1 Si2 30.10(9) . . ? C13 Yb1 Si2 104.78(15) . . ? C31 Yb1 Si2 101.34(12) . . ? Si1 Yb1 Si2 137.06(4) . . ? O6 Yb1 Al1 109.48(10) . . ? O2 Yb1 Al1 93.74(10) . . ? O1 Yb1 Al1 33.30(10) . . ? O5 Yb1 Al1 143.62(9) . . ? C13 Yb1 Al1 39.11(14) . . ? C31 Yb1 Al1 113.04(12) . . ? Si1 Yb1 Al1 62.37(5) . . ? Si2 Yb1 Al1 134.08(4) . . ? O6 Yb1 Al2 94.35(9) . . ? O2 Yb1 Al2 116.36(10) . . ? O1 Yb1 Al2 144.47(11) . . ? O5 Yb1 Al2 33.19(9) . . ? C13 Yb1 Al2 106.25(14) . . ? C31 Yb1 Al2 39.04(12) . . ? Si1 Yb1 Al2 138.46(4) . . ? Si2 Yb1 Al2 62.93(4) . . ? Al1 Yb1 Al2 137.74(5) . . ? O3 Si1 O1 113.6(2) . . ? O3 Si1 O4 109.2(2) . . ? O1 Si1 O4 117.4(2) . . ? O3 Si1 O2 106.1(2) . . ? O1 Si1 O2 97.9(2) . . ? O4 Si1 O2 111.5(2) . . ? O3 Si1 Yb1 118.91(17) . . ? O1 Si1 Yb1 48.91(14) . . ? O4 Si1 Yb1 131.25(17) . . ? O2 Si1 Yb1 49.08(14) . . ? O1 Al1 C15 111.0(3) . . ? O1 Al1 C17 112.5(3) . . ? C15 Al1 C17 113.6(3) . . ? O1 Al1 C13 100.7(2) . . ? C15 Al1 C13 110.7(3) . . ? C17 Al1 C13 107.6(3) . . ? O1 Al1 Yb1 47.02(13) . . ? C15 Al1 Yb1 131.1(2) . . ? C17 Al1 Yb1 115.3(2) . . ? C13 Al1 Yb1 54.45(18) . . ? Si1 O1 Al1 151.6(3) . . ? Si1 O1 Yb1 100.99(19) . . ? Al1 O1 Yb1 99.68(17) . . ? O2 C1 C4 105.3(4) . . ? O2 C1 C3 111.1(5) . . ? C4 C1 C3 111.4(5) . . ? O2 C1 C2 107.9(5) . . ? C4 C1 C2 110.2(5) . . ? C3 C1 C2 110.8(5) . . ? O7 Si2 O5 114.0(2) . . ? O7 Si2 O8 109.3(2) . . ? O5 Si2 O8 116.9(2) . . ? O7 Si2 O6 105.9(2) . . ? O5 Si2 O6 97.3(2) . . ? O8 Si2 O6 112.5(2) . . ? O7 Si2 Yb1 115.56(15) . . ? O5 Si2 Yb1 48.98(13) . . ? O8 Si2 Yb1 134.63(16) . . ? O6 Si2 Yb1 48.75(13) . . ? O5 Al2 C35 113.4(2) . . ? O5 Al2 C33 114.4(2) . . ? C35 Al2 C33 110.8(3) . . ? O5 Al2 C31 101.4(2) . . ? C35 Al2 C31 109.3(2) . . ? C33 Al2 C31 106.7(2) . . ? O5 Al2 Yb1 47.07(12) . . ? C35 Al2 Yb1 128.00(18) . . ? C33 Al2 Yb1 121.11(19) . . ? C31 Al2 Yb1 54.48(16) . . ? C1 O2 Si1 129.7(3) . . ? C1 O2 Yb1 131.0(3) . . ? Si1 O2 Yb1 99.28(18) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? O10 Yb2 O14 100.90(13) . . ? O10 Yb2 O13 121.26(13) . . ? O14 Yb2 O13 61.29(13) . . ? O10 Yb2 O9 61.27(12) . . ? O14 Yb2 O9 123.07(13) . . ? O13 Yb2 O9 175.14(13) . . ? O10 Yb2 C67 93.41(17) . . ? O14 Yb2 C67 132.86(16) . . ? O13 Yb2 C67 72.83(16) . . ? O9 Yb2 C67 103.25(16) . . ? O10 Yb2 C49 132.73(15) . . ? O14 Yb2 C49 97.25(16) . . ? O13 Yb2 C49 105.77(16) . . ? O9 Yb2 C49 72.20(15) . . ? C67 Yb2 C49 105.27(19) . . ? O10 Yb2 Si3 31.45(9) . . ? O14 Yb2 Si3 112.99(10) . . ? O13 Yb2 Si3 152.71(10) . . ? O9 Yb2 Si3 30.04(9) . . ? C67 Yb2 Si3 102.51(14) . . ? C49 Yb2 Si3 101.40(13) . . ? O10 Yb2 Si4 113.32(9) . . ? O14 Yb2 Si4 31.52(10) . . ? O13 Yb2 Si4 29.82(10) . . ? O9 Yb2 Si4 154.59(10) . . ? C67 Yb2 Si4 101.83(13) . . ? C49 Yb2 Si4 104.85(13) . . ? Si3 Yb2 Si4 137.69(4) . . ? O10 Yb2 Al4 109.43(9) . . ? O14 Yb2 Al4 93.80(10) . . ? O13 Yb2 Al4 33.68(10) . . ? O9 Yb2 Al4 142.59(10) . . ? C67 Yb2 Al4 39.37(13) . . ? C49 Yb2 Al4 112.45(13) . . ? Si3 Yb2 Al4 133.55(4) . . ? Si4 Yb2 Al4 62.50(4) . . ? O10 Yb2 Al3 94.37(9) . . ? O14 Yb2 Al3 117.23(10) . . ? O13 Yb2 Al3 144.33(10) . . ? O9 Yb2 Al3 33.23(9) . . ? C67 Yb2 Al3 105.97(13) . . ? C49 Yb2 Al3 39.04(13) . . ? Si3 Yb2 Al3 62.95(4) . . ? Si4 Yb2 Al3 139.17(4) . . ? Al4 Yb2 Al3 136.65(4) . . ? C5 O3 Si1 133.3(4) . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O9 Si3 O12 113.8(2) . . ? O9 Si3 O11 117.0(2) . . ? O12 Si3 O11 109.2(2) . . ? O9 Si3 O10 97.54(19) . . ? O12 Si3 O10 106.1(2) . . ? O11 Si3 O10 112.3(2) . . ? O9 Si3 Yb2 49.23(13) . . ? O12 Si3 Yb2 115.69(15) . . ? O11 Si3 Yb2 134.53(16) . . ? O10 Si3 Yb2 48.75(13) . . ? O9 Al3 C53 113.4(2) . . ? O9 Al3 C51 114.6(2) . . ? C53 Al3 C51 110.2(3) . . ? O9 Al3 C49 101.5(2) . . ? C53 Al3 C49 109.8(3) . . ? C51 Al3 C49 106.9(2) . . ? O9 Al3 Yb2 47.22(12) . . ? C53 Al3 Yb2 128.41(19) . . ? C51 Al3 Yb2 121.35(19) . . ? C49 Al3 Yb2 54.37(16) . . ? O22 Yb3 O17 121.32(13) . . ? O22 Yb3 O18 100.19(13) . . ? O17 Yb3 O18 61.67(14) . . ? O22 Yb3 O21 61.45(12) . . ? O17 Yb3 O21 174.50(13) . . ? O18 Yb3 O21 123.35(13) . . ? O22 Yb3 C103 132.97(15) . . ? O17 Yb3 C103 105.50(15) . . ? O18 Yb3 C103 97.86(16) . . ? O21 Yb3 C103 72.31(14) . . ? O22 Yb3 C85 93.74(18) . . ? O17 Yb3 C85 72.58(16) . . ? O18 Yb3 C85 132.87(16) . . ? O21 Yb3 C85 102.90(16) . . ? C103 Yb3 C85 104.81(19) . . ? O22 Yb3 Si6 31.55(9) . . ? O17 Yb3 Si6 152.87(10) . . ? O18 Yb3 Si6 112.67(10) . . ? O21 Yb3 Si6 30.14(9) . . ? C103 Yb3 Si6 101.55(12) . . ? C85 Yb3 Si6 102.58(14) . . ? O22 Yb3 Si5 113.55(9) . . ? O17 Yb3 Si5 30.05(10) . . ? O18 Yb3 Si5 31.64(10) . . ? O21 Yb3 Si5 154.97(9) . . ? C103 Yb3 Si5 104.42(12) . . ? C85 Yb3 Si5 101.90(13) . . ? Si6 Yb3 Si5 138.05(4) . . ? O22 Yb3 Al5 108.77(10) . . ? O17 Yb3 Al5 33.66(10) . . ? O18 Yb3 Al5 93.82(10) . . ? O21 Yb3 Al5 142.11(9) . . ? C103 Yb3 Al5 112.90(13) . . ? C85 Yb3 Al5 39.29(13) . . ? Si6 Yb3 Al5 132.95(4) . . ? Si5 Yb3 Al5 62.60(5) . . ? O22 Yb3 Al6 94.59(9) . . ? O17 Yb3 Al6 144.04(10) . . ? O18 Yb3 Al6 117.65(10) . . ? O21 Yb3 Al6 33.30(9) . . ? C103 Yb3 Al6 39.07(12) . . ? C85 Yb3 Al6 105.64(14) . . ? Si6 Yb3 Al6 63.06(4) . . ? Si5 Yb3 Al6 138.88(4) . . ? Al5 Yb3 Al6 136.89(4) . . ? C9 O4 Si1 136.0(4) . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O13 Si4 O15 113.6(2) . . ? O13 Si4 O16 117.6(2) . . ? O15 Si4 O16 108.6(2) . . ? O13 Si4 O14 97.6(2) . . ? O15 Si4 O14 106.5(2) . . ? O16 Si4 O14 112.1(2) . . ? O13 Si4 Yb2 48.71(14) . . ? O15 Si4 Yb2 118.63(17) . . ? O16 Si4 Yb2 132.21(19) . . ? O14 Si4 Yb2 48.97(14) . . ? O13 Al4 C69 110.1(3) . . ? O13 Al4 C71 112.6(3) . . ? C69 Al4 C71 114.0(3) . . ? O13 Al4 C67 101.7(2) . . ? C69 Al4 C67 108.9(3) . . ? C71 Al4 C67 108.7(3) . . ? O13 Al4 Yb2 47.51(12) . . ? C69 Al4 Yb2 127.0(2) . . ? C71 Al4 Yb2 119.0(2) . . ? C67 Al4 Yb2 54.56(17) . . ? O31 Yb4 O26 100.05(13) . . ? O31 Yb4 O29 61.62(13) . . ? O26 Yb4 O29 121.14(13) . . ? O31 Yb4 O25 122.19(13) . . ? O26 Yb4 O25 61.40(12) . . ? O29 Yb4 O25 175.63(13) . . ? O31 Yb4 C139 132.86(16) . . ? O26 Yb4 C139 94.99(18) . . ? O29 Yb4 C139 72.32(16) . . ? O25 Yb4 C139 104.28(16) . . ? O31 Yb4 C121 96.23(16) . . ? O26 Yb4 C121 132.37(15) . . ? O29 Yb4 C121 106.02(15) . . ? O25 Yb4 C121 72.01(14) . . ? C139 Yb4 C121 105.83(19) . . ? O31 Yb4 Si8 31.59(10) . . ? O26 Yb4 Si8 112.68(9) . . ? O29 Yb4 Si8 30.09(10) . . ? O25 Yb4 Si8 153.77(9) . . ? C139 Yb4 Si8 101.67(13) . . ? C121 Yb4 Si8 104.46(13) . . ? O31 Yb4 Si7 112.11(10) . . ? O26 Yb4 Si7 31.53(9) . . ? O29 Yb4 Si7 152.66(10) . . ? O25 Yb4 Si7 30.07(8) . . ? C139 Yb4 Si7 103.91(15) . . ? C121 Yb4 Si7 101.07(12) . . ? Si8 Yb4 Si7 136.98(4) . . ? O31 Yb4 Al8 93.81(10) . . ? O26 Yb4 Al8 109.20(9) . . ? O29 Yb4 Al8 33.55(10) . . ? O25 Yb4 Al8 143.34(9) . . ? C139 Yb4 Al8 39.19(13) . . ? C121 Yb4 Al8 114.00(13) . . ? Si8 Yb4 Al8 62.49(4) . . ? Si7 Yb4 Al8 133.64(4) . . ? O31 Yb4 Al7 116.13(10) . . ? O26 Yb4 Al7 94.39(9) . . ? O29 Yb4 Al7 144.48(10) . . ? O25 Yb4 Al7 33.19(9) . . ? C139 Yb4 Al7 106.81(13) . . ? C121 Yb4 Al7 38.90(12) . . ? Si8 Yb4 Al7 138.50(4) . . ? Si7 Yb4 Al7 62.86(4) . . ? Al8 Yb4 Al7 138.12(4) . . ? Si2 O5 Al2 156.3(3) . . ? Si2 O5 Yb1 100.92(17) . . ? Al2 O5 Yb1 99.74(16) . . ? O3 C5 C6 108.4(6) . . ? O3 C5 C7 110.1(6) . . ? C6 C5 C7 111.8(7) . . ? O3 C5 C8 105.0(5) . . ? C6 C5 C8 110.4(7) . . ? C7 C5 C8 110.9(7) . . ? O20 Si5 O19 109.0(2) . . ? O20 Si5 O17 113.7(2) . . ? O19 Si5 O17 117.3(2) . . ? O20 Si5 O18 107.0(2) . . ? O19 Si5 O18 111.4(2) . . ? O17 Si5 O18 97.4(2) . . ? O20 Si5 Yb3 120.44(17) . . ? O19 Si5 Yb3 130.06(18) . . ? O17 Si5 Yb3 48.39(14) . . ? O18 Si5 Yb3 49.09(14) . . ? O17 Al5 C87 109.7(3) . . ? O17 Al5 C89 113.3(3) . . ? C87 Al5 C89 113.9(3) . . ? O17 Al5 C85 101.5(2) . . ? C87 Al5 C85 110.2(3) . . ? C89 Al5 C85 107.5(3) . . ? O17 Al5 Yb3 47.17(12) . . ? C87 Al5 Yb3 129.1(2) . . ? C89 Al5 Yb3 117.0(2) . . ? C85 Al5 Yb3 54.97(17) . . ? C19 O6 Si2 131.0(3) . . ? C19 O6 Yb1 129.2(3) . . ? Si2 O6 Yb1 99.80(17) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O21 Si6 O23 113.9(2) . . ? O21 Si6 O24 116.6(2) . . ? O23 Si6 O24 109.3(2) . . ? O21 Si6 O22 97.67(19) . . ? O23 Si6 O22 105.9(2) . . ? O24 Si6 O22 112.5(2) . . ? O21 Si6 Yb3 49.33(13) . . ? O23 Si6 Yb3 115.59(15) . . ? O24 Si6 Yb3 134.55(16) . . ? O22 Si6 Yb3 48.80(13) . . ? O21 Al6 C105 113.0(2) . . ? O21 Al6 C107 114.4(2) . . ? C105 Al6 C107 111.2(3) . . ? O21 Al6 C103 101.5(2) . . ? C105 Al6 C103 109.2(2) . . ? C107 Al6 C103 106.7(2) . . ? O21 Al6 Yb3 47.31(12) . . ? C105 Al6 Yb3 127.33(19) . . ? C107 Al6 Yb3 121.41(19) . . ? C103 Al6 Yb3 54.33(16) . . ? C23 O7 Si2 134.7(4) . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O25 Si7 O28 114.1(2) . . ? O25 Si7 O27 116.7(2) . . ? O28 Si7 O27 109.1(2) . . ? O25 Si7 O26 97.54(19) . . ? O28 Si7 O26 106.0(2) . . ? O27 Si7 O26 112.5(2) . . ? O25 Si7 Yb4 49.13(13) . . ? O28 Si7 Yb4 116.23(15) . . ? O27 Si7 Yb4 134.15(16) . . ? O26 Si7 Yb4 48.80(13) . . ? O25 Al7 C125 113.7(2) . . ? O25 Al7 C123 114.1(2) . . ? C125 Al7 C123 110.4(3) . . ? O25 Al7 C121 101.3(2) . . ? C125 Al7 C121 109.7(3) . . ? C123 Al7 C121 106.9(2) . . ? O25 Al7 Yb4 47.03(12) . . ? C125 Al7 Yb4 128.79(18) . . ? C123 Al7 Yb4 120.71(19) . . ? C121 Al7 Yb4 54.44(16) . . ? C27 O8 Si2 135.0(4) . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O29 Si8 O30 113.9(2) . . ? O29 Si8 O32 117.3(2) . . ? O30 Si8 O32 108.8(2) . . ? O29 Si8 O31 97.6(2) . . ? O30 Si8 O31 106.1(2) . . ? O32 Si8 O31 112.3(2) . . ? O29 Si8 Yb4 48.77(14) . . ? O30 Si8 Yb4 118.48(17) . . ? O32 Si8 Yb4 132.23(19) . . ? O31 Si8 Yb4 48.93(14) . . ? O29 Al8 C141 109.7(3) . . ? O29 Al8 C143 113.2(3) . . ? C141 Al8 C143 114.8(3) . . ? O29 Al8 C139 101.0(2) . . ? C141 Al8 C139 110.2(3) . . ? C143 Al8 C139 107.0(3) . . ? O29 Al8 Yb4 47.04(12) . . ? C141 Al8 Yb4 129.2(2) . . ? C143 Al8 Yb4 116.0(2) . . ? C139 Al8 Yb4 54.62(18) . . ? O4 C9 C11 107.9(5) . . ? O4 C9 C10 110.9(5) . . ? C11 C9 C10 111.2(6) . . ? O4 C9 C12 105.3(5) . . ? C11 C9 C12 111.3(6) . . ? C10 C9 C12 110.1(6) . . ? Si3 O9 Al3 156.9(3) . . ? Si3 O9 Yb2 100.73(17) . . ? Al3 O9 Yb2 99.55(16) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C37 O10 Si3 131.3(3) . . ? C37 O10 Yb2 128.9(3) . . ? Si3 O10 Yb2 99.80(17) . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C45 O11 Si3 134.9(3) . . ? C9 C12 H12A 109.5 . . ? C9 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C9 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C41 O12 Si3 134.3(4) . . ? C14 C13 Al1 107.0(5) . . ? C14 C13 Yb1 166.5(5) . . ? Al1 C13 Yb1 86.4(2) . . ? C14 C13 H13A 110.3 . . ? Al1 C13 H13A 110.3 . . ? Yb1 C13 H13A 62.1 . . ? C14 C13 H13B 110.3 . . ? Al1 C13 H13B 110.3 . . ? Yb1 C13 H13B 64.8 . . ? H13A C13 H13B 108.6 . . ? Si4 O13 Al4 152.0(3) . . ? Si4 O13 Yb2 101.47(18) . . ? Al4 O13 Yb2 98.81(17) . . ? 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 . . ? C55 O14 Si4 130.4(3) . . ? C55 O14 Yb2 130.1(3) . . ? Si4 O14 Yb2 99.51(18) . . ? C16 C15 Al1 117.7(6) . . ? C16 C15 H15A 107.9 . . ? Al1 C15 H15A 107.9 . . ? C16 C15 H15B 107.9 . . ? Al1 C15 H15B 107.9 . . ? H15A C15 H15B 107.2 . . ? C59 O15 Si4 134.7(5) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C63 O16 Si4 135.6(4) . . ? C18 C17 Al1 114.9(5) . . ? C18 C17 H17A 108.5 . . ? Al1 C17 H17A 108.5 . . ? C18 C17 H17B 108.5 . . ? Al1 C17 H17B 108.5 . . ? H17A C17 H17B 107.5 . . ? Si5 O17 Al5 151.1(3) . . ? Si5 O17 Yb3 101.56(19) . . ? Al5 O17 Yb3 99.17(17) . . ? 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 . . ? C73 O18 Si5 129.8(4) . . ? C73 O18 Yb3 130.9(3) . . ? Si5 O18 Yb3 99.28(19) . . ? O6 C19 C20 107.9(5) . . ? O6 C19 C22 110.3(4) . . ? C20 C19 C22 111.0(5) . . ? O6 C19 C21 105.5(4) . . ? C20 C19 C21 110.6(5) . . ? C22 C19 C21 111.4(5) . . ? C77 O19 Si5 138.0(4) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C81 O20 Si5 132.1(4) . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si6 O21 Al6 156.9(2) . . ? Si6 O21 Yb3 100.53(17) . . ? Al6 O21 Yb3 99.39(16) . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C91 O22 Si6 131.2(3) . . ? C91 O22 Yb3 129.1(3) . . ? Si6 O22 Yb3 99.65(17) . . ? O7 C23 C26 109.6(5) . . ? O7 C23 C25 109.3(5) . . ? C26 C23 C25 111.3(5) . . ? O7 C23 C24 105.3(5) . . ? C26 C23 C24 110.7(5) . . ? C25 C23 C24 110.4(5) . . ? C95 O23 Si6 134.7(3) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C99 O24 Si6 134.8(3) . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si7 O25 Al7 156.1(2) . . ? Si7 O25 Yb4 100.80(17) . . ? Al7 O25 Yb4 99.78(16) . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C109 O26 Si7 131.2(3) . . ? C109 O26 Yb4 129.1(3) . . ? Si7 O26 Yb4 99.67(17) . . ? O8 C27 C29 105.0(5) . . ? O8 C27 C30 110.0(5) . . ? C29 C27 C30 110.1(5) . . ? O8 C27 C28 109.9(5) . . ? C29 C27 C28 111.2(6) . . ? C30 C27 C28 110.6(5) . . ? C117 O27 Si7 134.9(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C113 O28 Si7 134.6(4) . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? Si8 O29 Al8 150.9(3) . . ? Si8 O29 Yb4 101.14(19) . . ? Al8 O29 Yb4 99.41(17) . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C135 O30 Si8 133.6(4) . . ? C32 C31 Al2 105.0(4) . . ? C32 C31 Yb1 168.5(4) . . ? Al2 C31 Yb1 86.49(19) . . ? C32 C31 H31A 110.7 . . ? Al2 C31 H31A 110.7 . . ? Yb1 C31 H31A 64.3 . . ? C32 C31 H31B 110.7 . . ? Al2 C31 H31B 110.7 . . ? Yb1 C31 H31B 63.6 . . ? H31A C31 H31B 108.8 . . ? C127 O31 Si8 130.0(3) . . ? C127 O31 Yb4 130.5(3) . . ? Si8 O31 Yb4 99.48(18) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C131 O32 Si8 136.6(4) . . ? C34 C33 Al2 117.9(4) . . ? C34 C33 H33A 107.8 . . ? Al2 C33 H33A 107.8 . . ? C34 C33 H33B 107.8 . . ? Al2 C33 H33B 107.8 . . ? H33A C33 H33B 107.2 . . ? 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 . . ? C36 C35 Al2 120.0(4) . . ? C36 C35 H35A 107.3 . . ? Al2 C35 H35A 107.3 . . ? C36 C35 H35B 107.3 . . ? Al2 C35 H35B 107.3 . . ? H35A C35 H35B 106.9 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O10 C37 C38 107.9(4) . . ? O10 C37 C39 105.7(4) . . ? C38 C37 C39 111.1(5) . . ? O10 C37 C40 110.3(4) . . ? C38 C37 C40 110.7(5) . . ? C39 C37 C40 110.9(5) . . ? 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 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O12 C41 C43 109.6(5) . . ? O12 C41 C42 105.5(5) . . ? C43 C41 C42 110.9(5) . . ? O12 C41 C44 109.0(5) . . ? C43 C41 C44 111.3(5) . . ? C42 C41 C44 110.4(5) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O11 C45 C48 110.1(4) . . ? O11 C45 C46 104.8(5) . . ? C48 C45 C46 111.7(5) . . ? O11 C45 C47 109.1(4) . . ? C48 C45 C47 110.9(5) . . ? C46 C45 C47 110.1(5) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 Al3 105.2(4) . . ? C50 C49 Yb2 168.1(4) . . ? Al3 C49 Yb2 86.59(19) . . ? C50 C49 H49A 110.7 . . ? Al3 C49 H49A 110.7 . . ? Yb2 C49 H49A 65.2 . . ? C50 C49 H49B 110.7 . . ? Al3 C49 H49B 110.7 . . ? Yb2 C49 H49B 62.5 . . ? H49A C49 H49B 108.8 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 Al3 118.2(4) . . ? C52 C51 H51A 107.8 . . ? Al3 C51 H51A 107.8 . . ? C52 C51 H51B 107.8 . . ? Al3 C51 H51B 107.8 . . ? H51A C51 H51B 107.1 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 Al3 119.7(4) . . ? C54 C53 H53A 107.4 . . ? Al3 C53 H53A 107.4 . . ? C54 C53 H53B 107.4 . . ? Al3 C53 H53B 107.4 . . ? H53A C53 H53B 106.9 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O14 C55 C56 108.7(5) . . ? O14 C55 C57 110.0(5) . . ? C56 C55 C57 110.8(5) . . ? O14 C55 C58 104.6(4) . . ? C56 C55 C58 111.1(5) . . ? C57 C55 C58 111.4(5) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O15 C59 C61 109.2(6) . . ? O15 C59 C62 104.7(6) . . ? C61 C59 C62 110.7(7) . . ? O15 C59 C60 110.5(6) . . ? C61 C59 C60 110.1(7) . . ? C62 C59 C60 111.5(7) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O16 C63 C65 111.1(5) . . ? O16 C63 C66 108.2(6) . . ? C65 C63 C66 110.6(6) . . ? O16 C63 C64 104.7(6) . . ? C65 C63 C64 110.7(6) . . ? C66 C63 C64 111.2(6) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 Al4 104.2(4) . . ? C68 C67 Yb2 169.4(5) . . ? Al4 C67 Yb2 86.1(2) . . ? C68 C67 H67A 110.9 . . ? Al4 C67 H67A 110.9 . . ? Yb2 C67 H67A 66.7 . . ? C68 C67 H67B 110.9 . . ? Al4 C67 H67B 110.9 . . ? Yb2 C67 H67B 62.0 . . ? H67A C67 H67B 108.9 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C70 C69 Al4 116.4(5) . . ? C70 C69 H69A 108.2 . . ? Al4 C69 H69A 108.2 . . ? C70 C69 H69B 108.2 . . ? Al4 C69 H69B 108.2 . . ? H69A C69 H69B 107.3 . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C72 C71 Al4 114.6(5) . . ? C72 C71 H71A 108.6 . . ? Al4 C71 H71A 108.6 . . ? C72 C71 H71B 108.6 . . ? Al4 C71 H71B 108.6 . . ? H71A C71 H71B 107.6 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O18 C73 C74 108.1(5) . . ? O18 C73 C76 104.8(5) . . ? C74 C73 C76 110.6(6) . . ? O18 C73 C75 110.2(5) . . ? C74 C73 C75 111.7(6) . . ? C76 C73 C75 111.1(6) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C73 C76 H76A 109.5 . . ? C73 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C73 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O19 C77 C80 108.3(5) . . ? O19 C77 C78 110.8(5) . . ? C80 C77 C78 110.3(6) . . ? O19 C77 C79 105.1(6) . . ? C80 C77 C79 112.1(6) . . ? C78 C77 C79 110.1(6) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? O20 C81 C83 108.9(7) . . ? O20 C81 C84 109.7(6) . . ? C83 C81 C84 111.6(7) . . ? O20 C81 C82 104.7(6) . . ? C83 C81 C82 110.8(7) . . ? C84 C81 C82 110.9(7) . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C81 C84 H84A 109.5 . . ? C81 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C81 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 Al5 104.2(4) . . ? C86 C85 Yb3 169.4(5) . . ? Al5 C85 Yb3 85.7(2) . . ? C86 C85 H85A 110.9 . . ? Al5 C85 H85A 110.9 . . ? Yb3 C85 H85A 61.2 . . ? C86 C85 H85B 110.9 . . ? Al5 C85 H85B 110.9 . . ? Yb3 C85 H85B 67.8 . . ? H85A C85 H85B 108.9 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C88 C87 Al5 116.5(5) . . ? C88 C87 H87A 108.2 . . ? Al5 C87 H87A 108.2 . . ? C88 C87 H87B 108.2 . . ? Al5 C87 H87B 108.2 . . ? H87A C87 H87B 107.3 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C90 C89 Al5 114.5(5) . . ? C90 C89 H89A 108.6 . . ? Al5 C89 H89A 108.6 . . ? C90 C89 H89B 108.6 . . ? Al5 C89 H89B 108.6 . . ? H89A C89 H89B 107.6 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? O22 C91 C94 110.1(4) . . ? O22 C91 C92 107.9(4) . . ? C94 C91 C92 110.8(5) . . ? O22 C91 C93 105.4(4) . . ? C94 C91 C93 111.3(5) . . ? C92 C91 C93 111.1(5) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C91 C94 H94A 109.5 . . ? C91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? O23 C95 C97 105.2(5) . . ? O23 C95 C96 109.2(5) . . ? C97 C95 C96 110.2(5) . . ? O23 C95 C98 109.8(4) . . ? C97 C95 C98 111.0(5) . . ? C96 C95 C98 111.2(5) . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C95 C97 H97A 109.5 . . ? C95 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C95 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C95 C98 H98A 109.5 . . ? C95 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C95 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O24 C99 C101 110.0(5) . . ? O24 C99 C100 105.1(5) . . ? C101 C99 C100 110.1(5) . . ? O24 C99 C102 109.9(4) . . ? C101 C99 C102 110.5(5) . . ? C100 C99 C102 111.1(6) . . ? C99 C100 H10D 109.5 . . ? C99 C100 H10E 109.5 . . ? H10D C100 H10E 109.5 . . ? C99 C100 H10F 109.5 . . ? H10D C100 H10F 109.5 . . ? H10E C100 H10F 109.5 . . ? C99 C101 H10G 109.5 . . ? C99 C101 H10H 109.5 . . ? H10G C101 H10H 109.5 . . ? C99 C101 H10I 109.5 . . ? H10G C101 H10I 109.5 . . ? H10H C101 H10I 109.5 . . ? C99 C102 H10J 109.5 . . ? C99 C102 H10K 109.5 . . ? H10J C102 H10K 109.5 . . ? C99 C102 H10L 109.5 . . ? H10J C102 H10L 109.5 . . ? H10K C102 H10L 109.5 . . ? C104 C103 Al6 104.6(4) . . ? C104 C103 Yb3 168.8(4) . . ? Al6 C103 Yb3 86.60(19) . . ? C104 C103 H10M 110.8 . . ? Al6 C103 H10M 110.8 . . ? Yb3 C103 H10M 63.5 . . ? C104 C103 H10N 110.8 . . ? Al6 C103 H10N 110.8 . . ? Yb3 C103 H10N 64.5 . . ? H10M C103 H10N 108.9 . . ? C103 C104 H10O 109.5 . . ? C103 C104 H10P 109.5 . . ? H10O C104 H10P 109.5 . . ? C103 C104 H10Q 109.5 . . ? H10O C104 H10Q 109.5 . . ? H10P C104 H10Q 109.5 . . ? C106 C105 Al6 119.6(4) . . ? C106 C105 H10R 107.4 . . ? Al6 C105 H10R 107.4 . . ? C106 C105 H10S 107.4 . . ? Al6 C105 H10S 107.4 . . ? H10R C105 H10S 107.0 . . ? C105 C106 H10T 109.5 . . ? C105 C106 H10U 109.5 . . ? H10T C106 H10U 109.5 . . ? C105 C106 H10V 109.5 . . ? H10T C106 H10V 109.5 . . ? H10U C106 H10V 109.5 . . ? C108 C107 Al6 118.0(4) . . ? C108 C107 H10W 107.8 . . ? Al6 C107 H10W 107.8 . . ? C108 C107 H10X 107.8 . . ? Al6 C107 H10X 107.8 . . ? H10W C107 H10X 107.1 . . ? C107 C108 H10Y 109.5 . . ? C107 C108 H10Z 109.5 . . ? H10Y C108 H10Z 109.5 . . ? C107 C108 H109 109.5 . . ? H10Y C108 H109 109.5 . . ? H10Z C108 H109 109.5 . . ? O26 C109 C111 108.2(4) . . ? O26 C109 C110 110.7(4) . . ? C111 C109 C110 110.8(5) . . ? O26 C109 C112 105.5(4) . . ? C111 C109 C112 110.3(5) . . ? C110 C109 C112 111.1(5) . . ? C109 C110 H11D 109.5 . . ? C109 C110 H11E 109.5 . . ? H11D C110 H11E 109.5 . . ? C109 C110 H11F 109.5 . . ? H11D C110 H11F 109.5 . . ? H11E C110 H11F 109.5 . . ? C109 C111 H11G 109.5 . . ? C109 C111 H11H 109.5 . . ? H11G C111 H11H 109.5 . . ? C109 C111 H11I 109.5 . . ? H11G C111 H11I 109.5 . . ? H11H C111 H11I 109.5 . . ? C109 C112 H11J 109.5 . . ? C109 C112 H11K 109.5 . . ? H11J C112 H11K 109.5 . . ? C109 C112 H11L 109.5 . . ? H11J C112 H11L 109.5 . . ? H11K C112 H11L 109.5 . . ? O28 C113 C115 105.5(5) . . ? O28 C113 C116 109.1(5) . . ? C115 C113 C116 110.3(5) . . ? O28 C113 C114 109.9(5) . . ? C115 C113 C114 110.6(5) . . ? C116 C113 C114 111.3(5) . . ? C113 C114 H11M 109.5 . . ? C113 C114 H11N 109.5 . . ? H11M C114 H11N 109.5 . . ? C113 C114 H11O 109.5 . . ? H11M C114 H11O 109.5 . . ? H11N C114 H11O 109.5 . . ? C113 C115 H11P 109.5 . . ? C113 C115 H11Q 109.5 . . ? H11P C115 H11Q 109.5 . . ? C113 C115 H11R 109.5 . . ? H11P C115 H11R 109.5 . . ? H11Q C115 H11R 109.5 . . ? C113 C116 H11S 109.5 . . ? C113 C116 H11T 109.5 . . ? H11S C116 H11T 109.5 . . ? C113 C116 H11U 109.5 . . ? H11S C116 H11U 109.5 . . ? H11T C116 H11U 109.5 . . ? O27 C117 C120 109.9(5) . . ? O27 C117 C118 109.0(4) . . ? C120 C117 C118 111.1(5) . . ? O27 C117 C119 105.0(5) . . ? C120 C117 C119 111.7(5) . . ? C118 C117 C119 110.0(5) . . ? C117 C118 H11V 109.5 . . ? C117 C118 H11W 109.5 . . ? H11V C118 H11W 109.5 . . ? C117 C118 H11X 109.5 . . ? H11V C118 H11X 109.5 . . ? H11W C118 H11X 109.5 . . ? C117 C119 H11Y 109.5 . . ? C117 C119 H11Z 109.5 . . ? H11Y C119 H11Z 109.5 . . ? C117 C119 H119 109.5 . . ? H11Y C119 H119 109.5 . . ? H11Z C119 H119 109.5 . . ? C117 C120 H12E 109.5 . . ? C117 C120 H12F 109.5 . . ? H12E C120 H12F 109.5 . . ? C117 C120 H12G 109.5 . . ? H12E C120 H12G 109.5 . . ? H12F C120 H12G 109.5 . . ? C122 C121 Al7 105.0(4) . . ? C122 C121 Yb4 168.3(4) . . ? Al7 C121 Yb4 86.66(19) . . ? C122 C121 H12H 110.7 . . ? Al7 C121 H12H 110.7 . . ? Yb4 C121 H12H 63.8 . . ? C122 C121 H12I 110.7 . . ? Al7 C121 H12I 110.7 . . ? Yb4 C121 H12I 63.9 . . ? H12H C121 H12I 108.8 . . ? C121 C122 H12J 109.5 . . ? C121 C122 H12K 109.5 . . ? H12J C122 H12K 109.5 . . ? C121 C122 H12L 109.5 . . ? H12J C122 H12L 109.5 . . ? H12K C122 H12L 109.5 . . ? C124 C123 Al7 118.1(4) . . ? C124 C123 H12M 107.8 . . ? Al7 C123 H12M 107.8 . . ? C124 C123 H12N 107.8 . . ? Al7 C123 H12N 107.8 . . ? H12M C123 H12N 107.1 . . ? C123 C124 H12O 109.5 . . ? C123 C124 H12P 109.5 . . ? H12O C124 H12P 109.5 . . ? C123 C124 H12Q 109.5 . . ? H12O C124 H12Q 109.5 . . ? H12P C124 H12Q 109.5 . . ? C126 C125 Al7 120.1(4) . . ? C126 C125 H12R 107.3 . . ? Al7 C125 H12R 107.3 . . ? C126 C125 H12S 107.3 . . ? Al7 C125 H12S 107.3 . . ? H12R C125 H12S 106.9 . . ? C125 C126 H12T 109.5 . . ? C125 C126 H12U 109.5 . . ? H12T C126 H12U 109.5 . . ? C125 C126 H12V 109.5 . . ? H12T C126 H12V 109.5 . . ? H12U C126 H12V 109.5 . . ? O31 C127 C130 110.7(5) . . ? O31 C127 C128 104.7(4) . . ? C130 C127 C128 111.5(5) . . ? O31 C127 C129 108.0(5) . . ? C130 C127 C129 111.2(5) . . ? C128 C127 C129 110.4(5) . . ? C127 C128 H12W 109.5 . . ? C127 C128 H12X 109.5 . . ? H12W C128 H12X 109.5 . . ? C127 C128 H12Y 109.5 . . ? H12W C128 H12Y 109.5 . . ? H12X C128 H12Y 109.5 . . ? C127 C129 H127 109.5 . . ? C127 C129 H12Z 109.5 . . ? H127 C129 H12Z 109.5 . . ? C127 C129 H128 109.5 . . ? H127 C129 H128 109.5 . . ? H12Z C129 H128 109.5 . . ? C127 C130 H13C 109.5 . . ? C127 C130 H13D 109.5 . . ? H13C C130 H13D 109.5 . . ? C127 C130 H13E 109.5 . . ? H13C C130 H13E 109.5 . . ? H13D C130 H13E 109.5 . . ? O32 C131 C133 108.2(6) . . ? O32 C131 C132 111.7(5) . . ? C133 C131 C132 110.9(6) . . ? O32 C131 C134 104.8(6) . . ? C133 C131 C134 110.6(6) . . ? C132 C131 C134 110.5(6) . . ? C131 C132 H13F 109.5 . . ? C131 C132 H13G 109.5 . . ? H13F C132 H13G 109.5 . . ? C131 C132 H13H 109.5 . . ? H13F C132 H13H 109.5 . . ? H13G C132 H13H 109.5 . . ? C131 C133 H13I 109.5 . . ? C131 C133 H13J 109.5 . . ? H13I C133 H13J 109.5 . . ? C131 C133 H13K 109.5 . . ? H13I C133 H13K 109.5 . . ? H13J C133 H13K 109.5 . . ? C131 C134 H13L 109.5 . . ? C131 C134 H13M 109.5 . . ? H13L C134 H13M 109.5 . . ? C131 C134 H13N 109.5 . . ? H13L C134 H13N 109.5 . . ? H13M C134 H13N 109.5 . . ? O30 C135 C138 108.1(6) . . ? O30 C135 C137 110.7(5) . . ? C138 C135 C137 111.2(6) . . ? O30 C135 C136 104.6(5) . . ? C138 C135 C136 110.6(6) . . ? C137 C135 C136 111.4(6) . . ? C135 C136 H13O 109.5 . . ? C135 C136 H13P 109.5 . . ? H13O C136 H13P 109.5 . . ? C135 C136 H13Q 109.5 . . ? H13O C136 H13Q 109.5 . . ? H13P C136 H13Q 109.5 . . ? C135 C137 H13R 109.5 . . ? C135 C137 H13S 109.5 . . ? H13R C137 H13S 109.5 . . ? C135 C137 H13T 109.5 . . ? H13R C137 H13T 109.5 . . ? H13S C137 H13T 109.5 . . ? C135 C138 H13U 109.5 . . ? C135 C138 H13V 109.5 . . ? H13U C138 H13V 109.5 . . ? C135 C138 H13W 109.5 . . ? H13U C138 H13W 109.5 . . ? H13V C138 H13W 109.5 . . ? C140 C139 Al8 104.0(4) . . ? C140 C139 Yb4 169.0(5) . . ? Al8 C139 Yb4 86.2(2) . . ? C140 C139 H13X 111.0 . . ? Al8 C139 H13X 111.0 . . ? Yb4 C139 H13X 68.2 . . ? C140 C139 H13Y 111.0 . . ? Al8 C139 H13Y 111.0 . . ? Yb4 C139 H13Y 60.6 . . ? H13X C139 H13Y 109.0 . . ? C139 C140 H14D 109.5 . . ? C139 C140 H14E 109.5 . . ? H14D C140 H14E 109.5 . . ? C139 C140 H14F 109.5 . . ? H14D C140 H14F 109.5 . . ? H14E C140 H14F 109.5 . . ? C142 C141 Al8 115.7(5) . . ? C142 C141 H14G 108.3 . . ? Al8 C141 H14G 108.3 . . ? C142 C141 H14H 108.3 . . ? Al8 C141 H14H 108.3 . . ? H14G C141 H14H 107.4 . . ? C141 C142 H14I 109.5 . . ? C141 C142 H14J 109.5 . . ? H14I C142 H14J 109.5 . . ? C141 C142 H14K 109.5 . . ? H14I C142 H14K 109.5 . . ? H14J C142 H14K 109.5 . . ? C144 C143 Al8 114.0(5) . . ? C144 C143 H14L 108.8 . . ? Al8 C143 H14L 108.8 . . ? C144 C143 H14M 108.8 . . ? Al8 C143 H14M 108.8 . . ? H14L C143 H14M 107.6 . . ? C143 C144 H14N 109.5 . . ? C143 C144 H14O 109.5 . . ? H14N C144 H14O 109.5 . . ? C143 C144 H14P 109.5 . . ? H14N C144 H14P 109.5 . . ? H14O C144 H14P 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 O6 Yb1 Si1 O3 15.5(2) . . . . ? O2 Yb1 Si1 O3 86.6(3) . . . . ? O1 Yb1 Si1 O3 -97.2(3) . . . . ? O5 Yb1 Si1 O3 87.2(3) . . . . ? C13 Yb1 Si1 O3 -85.9(3) . . . . ? C31 Yb1 Si1 O3 166.1(2) . . . . ? Si2 Yb1 Si1 O3 41.0(2) . . . . ? Al1 Yb1 Si1 O3 -85.2(2) . . . . ? Al2 Yb1 Si1 O3 142.8(2) . . . . ? O6 Yb1 Si1 O1 112.7(2) . . . . ? O2 Yb1 Si1 O1 -176.3(3) . . . . ? O5 Yb1 Si1 O1 -175.6(3) . . . . ? C13 Yb1 Si1 O1 11.3(3) . . . . ? C31 Yb1 Si1 O1 -96.8(2) . . . . ? Si2 Yb1 Si1 O1 138.2(2) . . . . ? Al1 Yb1 Si1 O1 12.0(2) . . . . ? Al2 Yb1 Si1 O1 -120.0(2) . . . . ? O6 Yb1 Si1 O4 -154.5(3) . . . . ? O2 Yb1 Si1 O4 -83.5(3) . . . . ? O1 Yb1 Si1 O4 92.8(3) . . . . ? O5 Yb1 Si1 O4 -82.8(3) . . . . ? C13 Yb1 Si1 O4 104.1(3) . . . . ? C31 Yb1 Si1 O4 -4.0(3) . . . . ? Si2 Yb1 Si1 O4 -129.0(2) . . . . ? Al1 Yb1 Si1 O4 104.8(2) . . . . ? Al2 Yb1 Si1 O4 -27.2(3) . . . . ? O6 Yb1 Si1 O2 -71.0(2) . . . . ? O1 Yb1 Si1 O2 176.3(3) . . . . ? O5 Yb1 Si1 O2 0.6(3) . . . . ? C13 Yb1 Si1 O2 -172.5(3) . . . . ? C31 Yb1 Si1 O2 79.5(2) . . . . ? Si2 Yb1 Si1 O2 -45.6(2) . . . . ? Al1 Yb1 Si1 O2 -171.8(2) . . . . ? Al2 Yb1 Si1 O2 56.3(2) . . . . ? O6 Yb1 Al1 O1 -117.5(2) . . . . ? O2 Yb1 Al1 O1 -15.3(2) . . . . ? O5 Yb1 Al1 O1 174.7(2) . . . . ? C13 Yb1 Al1 O1 167.9(3) . . . . ? C31 Yb1 Al1 O1 83.8(2) . . . . ? Si1 Yb1 Al1 O1 -10.94(19) . . . . ? Si2 Yb1 Al1 O1 -140.98(19) . . . . ? Al2 Yb1 Al1 O1 121.91(19) . . . . ? O6 Yb1 Al1 C15 161.9(4) . . . . ? O2 Yb1 Al1 C15 -95.9(4) . . . . ? O1 Yb1 Al1 C15 -80.6(4) . . . . ? O5 Yb1 Al1 C15 94.1(4) . . . . ? C13 Yb1 Al1 C15 87.3(4) . . . . ? C31 Yb1 Al1 C15 3.2(4) . . . . ? Si1 Yb1 Al1 C15 -91.6(3) . . . . ? Si2 Yb1 Al1 C15 138.4(3) . . . . ? Al2 Yb1 Al1 C15 41.3(4) . . . . ? O6 Yb1 Al1 C17 -19.6(3) . . . . ? O2 Yb1 Al1 C17 82.6(3) . . . . ? O1 Yb1 Al1 C17 97.9(3) . . . . ? O5 Yb1 Al1 C17 -87.4(3) . . . . ? C13 Yb1 Al1 C17 -94.2(4) . . . . ? C31 Yb1 Al1 C17 -178.3(3) . . . . ? Si1 Yb1 Al1 C17 86.9(3) . . . . ? Si2 Yb1 Al1 C17 -43.1(3) . . . . ? Al2 Yb1 Al1 C17 -140.2(3) . . . . ? O6 Yb1 Al1 C13 74.6(3) . . . . ? O2 Yb1 Al1 C13 176.8(3) . . . . ? O1 Yb1 Al1 C13 -167.9(3) . . . . ? O5 Yb1 Al1 C13 6.8(3) . . . . ? C31 Yb1 Al1 C13 -84.1(3) . . . . ? Si1 Yb1 Al1 C13 -178.9(3) . . . . ? Si2 Yb1 Al1 C13 51.1(3) . . . . ? Al2 Yb1 Al1 C13 -46.0(3) . . . . ? O3 Si1 O1 Al1 -27.4(7) . . . . ? O4 Si1 O1 Al1 101.8(6) . . . . ? O2 Si1 O1 Al1 -138.8(6) . . . . ? Yb1 Si1 O1 Al1 -136.0(7) . . . . ? O3 Si1 O1 Yb1 108.6(2) . . . . ? O4 Si1 O1 Yb1 -122.2(2) . . . . ? O2 Si1 O1 Yb1 -2.9(2) . . . . ? C15 Al1 O1 Si1 -96.6(6) . . . . ? C17 Al1 O1 Si1 31.9(7) . . . . ? C13 Al1 O1 Si1 146.2(6) . . . . ? Yb1 Al1 O1 Si1 136.2(7) . . . . ? C15 Al1 O1 Yb1 127.2(3) . . . . ? C17 Al1 O1 Yb1 -104.3(3) . . . . ? C13 Al1 O1 Yb1 10.0(3) . . . . ? O6 Yb1 O1 Si1 -82.6(2) . . . . ? O2 Yb1 O1 Si1 2.23(17) . . . . ? O5 Yb1 O1 Si1 153.2(17) . . . . ? C13 Yb1 O1 Si1 -168.4(3) . . . . ? C31 Yb1 O1 Si1 91.6(2) . . . . ? Si2 Yb1 O1 Si1 -81.0(3) . . . . ? Al1 Yb1 O1 Si1 -160.4(3) . . . . ? Al2 Yb1 O1 Si1 98.8(2) . . . . ? O6 Yb1 O1 Al1 77.8(2) . . . . ? O2 Yb1 O1 Al1 162.6(2) . . . . ? O5 Yb1 O1 Al1 -46.4(19) . . . . ? C13 Yb1 O1 Al1 -8.0(2) . . . . ? C31 Yb1 O1 Al1 -108.0(2) . . . . ? Si1 Yb1 O1 Al1 160.4(3) . . . . ? Si2 Yb1 O1 Al1 79.4(3) . . . . ? Al2 Yb1 O1 Al1 -100.8(2) . . . . ? O6 Yb1 Si2 O7 89.1(2) . . . . ? O2 Yb1 Si2 O7 16.0(2) . . . . ? O1 Yb1 Si2 O7 86.5(3) . . . . ? O5 Yb1 Si2 O7 -100.5(3) . . . . ? C13 Yb1 Si2 O7 165.7(2) . . . . ? C31 Yb1 Si2 O7 -86.3(2) . . . . ? Si1 Yb1 Si2 O7 39.82(19) . . . . ? Al1 Yb1 Si2 O7 135.16(17) . . . . ? Al2 Yb1 Si2 O7 -93.38(18) . . . . ? O6 Yb1 Si2 O5 -170.4(3) . . . . ? O2 Yb1 Si2 O5 116.5(2) . . . . ? O1 Yb1 Si2 O5 -173.0(3) . . . . ? C13 Yb1 Si2 O5 -93.8(2) . . . . ? C31 Yb1 Si2 O5 14.2(2) . . . . ? Si1 Yb1 Si2 O5 140.32(18) . . . . ? Al1 Yb1 Si2 O5 -124.34(18) . . . . ? Al2 Yb1 Si2 O5 7.12(18) . . . . ? O6 Yb1 Si2 O8 -81.4(3) . . . . ? O2 Yb1 Si2 O8 -154.5(2) . . . . ? O1 Yb1 Si2 O8 -84.0(3) . . . . ? O5 Yb1 Si2 O8 89.0(3) . . . . ? C13 Yb1 Si2 O8 -4.8(3) . . . . ? C31 Yb1 Si2 O8 103.3(3) . . . . ? Si1 Yb1 Si2 O8 -130.6(2) . . . . ? Al1 Yb1 Si2 O8 -35.3(2) . . . . ? Al2 Yb1 Si2 O8 96.2(2) . . . . ? O2 Yb1 Si2 O6 -73.1(2) . . . . ? O1 Yb1 Si2 O6 -2.6(3) . . . . ? O5 Yb1 Si2 O6 170.4(3) . . . . ? C13 Yb1 Si2 O6 76.6(2) . . . . ? C31 Yb1 Si2 O6 -175.3(2) . . . . ? Si1 Yb1 Si2 O6 -49.27(19) . . . . ? Al1 Yb1 Si2 O6 46.07(19) . . . . ? Al2 Yb1 Si2 O6 177.53(18) . . . . ? O6 Yb1 Al2 O5 -5.23(19) . . . . ? O2 Yb1 Al2 O5 -108.9(2) . . . . ? O1 Yb1 Al2 O5 173.6(2) . . . . ? C13 Yb1 Al2 O5 92.1(2) . . . . ? C31 Yb1 Al2 O5 -175.4(3) . . . . ? Si1 Yb1 Al2 O5 -138.03(17) . . . . ? Si2 Yb1 Al2 O5 -6.52(17) . . . . ? Al1 Yb1 Al2 O5 120.30(17) . . . . ? O6 Yb1 Al2 C35 82.6(2) . . . . ? O2 Yb1 Al2 C35 -21.0(3) . . . . ? O1 Yb1 Al2 C35 -98.5(3) . . . . ? O5 Yb1 Al2 C35 87.8(3) . . . . ? C13 Yb1 Al2 C35 179.9(3) . . . . ? C31 Yb1 Al2 C35 -87.5(3) . . . . ? Si1 Yb1 Al2 C35 -50.2(2) . . . . ? Si2 Yb1 Al2 C35 81.3(2) . . . . ? Al1 Yb1 Al2 C35 -151.9(2) . . . . ? O6 Yb1 Al2 C33 -100.9(2) . . . . ? O2 Yb1 Al2 C33 155.4(2) . . . . ? O1 Yb1 Al2 C33 77.9(3) . . . . ? O5 Yb1 Al2 C33 -95.7(3) . . . . ? C13 Yb1 Al2 C33 -3.6(3) . . . . ? C31 Yb1 Al2 C33 88.9(3) . . . . ? Si1 Yb1 Al2 C33 126.3(2) . . . . ? Si2 Yb1 Al2 C33 -102.2(2) . . . . ? Al1 Yb1 Al2 C33 24.6(2) . . . . ? O6 Yb1 Al2 C31 170.2(2) . . . . ? O2 Yb1 Al2 C31 66.5(2) . . . . ? O1 Yb1 Al2 C31 -11.0(3) . . . . ? O5 Yb1 Al2 C31 175.4(3) . . . . ? C13 Yb1 Al2 C31 -92.5(3) . . . . ? Si1 Yb1 Al2 C31 37.4(2) . . . . ? Si2 Yb1 Al2 C31 168.9(2) . . . . ? Al1 Yb1 Al2 C31 -64.3(2) . . . . ? C4 C1 O2 Si1 -159.5(4) . . . . ? C3 C1 O2 Si1 -38.8(7) . . . . ? C2 C1 O2 Si1 82.8(6) . . . . ? C4 C1 O2 Yb1 23.2(7) . . . . ? C3 C1 O2 Yb1 143.9(4) . . . . ? C2 C1 O2 Yb1 -94.5(5) . . . . ? O3 Si1 O2 C1 67.5(5) . . . . ? O1 Si1 O2 C1 -175.1(5) . . . . ? O4 Si1 O2 C1 -51.4(5) . . . . ? Yb1 Si1 O2 C1 -177.9(6) . . . . ? O3 Si1 O2 Yb1 -114.6(2) . . . . ? O1 Si1 O2 Yb1 2.9(2) . . . . ? O4 Si1 O2 Yb1 126.6(2) . . . . ? O6 Yb1 O2 C1 -64.2(5) . . . . ? O1 Yb1 O2 C1 175.8(5) . . . . ? O5 Yb1 O2 C1 -1.8(5) . . . . ? C13 Yb1 O2 C1 -172.0(4) . . . . ? C31 Yb1 O2 C1 71.5(5) . . . . ? Si1 Yb1 O2 C1 177.9(6) . . . . ? Si2 Yb1 O2 C1 -33.7(5) . . . . ? Al1 Yb1 O2 C1 -174.8(4) . . . . ? Al2 Yb1 O2 C1 35.9(5) . . . . ? O6 Yb1 O2 Si1 117.88(18) . . . . ? O1 Yb1 O2 Si1 -2.13(17) . . . . ? O5 Yb1 O2 Si1 -179.67(15) . . . . ? C13 Yb1 O2 Si1 10.1(3) . . . . ? C31 Yb1 O2 Si1 -106.4(2) . . . . ? Si2 Yb1 O2 Si1 148.37(14) . . . . ? Al1 Yb1 O2 Si1 7.32(18) . . . . ? Al2 Yb1 O2 Si1 -142.02(14) . . . . ? O1 Si1 O3 C5 94.5(6) . . . . ? O4 Si1 O3 C5 -38.7(7) . . . . ? O2 Si1 O3 C5 -159.1(6) . . . . ? Yb1 Si1 O3 C5 149.2(6) . . . . ? O10 Yb2 Si3 O9 170.7(3) . . . . ? O14 Yb2 Si3 O9 -116.8(2) . . . . ? O13 Yb2 Si3 O9 171.6(3) . . . . ? C67 Yb2 Si3 O9 94.9(2) . . . . ? C49 Yb2 Si3 O9 -13.8(2) . . . . ? Si4 Yb2 Si3 O9 -141.33(19) . . . . ? Al4 Yb2 Si3 O9 123.06(19) . . . . ? Al3 Yb2 Si3 O9 -6.82(19) . . . . ? O10 Yb2 Si3 O12 -89.2(2) . . . . ? O14 Yb2 Si3 O12 -16.7(2) . . . . ? O13 Yb2 Si3 O12 -88.3(3) . . . . ? O9 Yb2 Si3 O12 100.1(3) . . . . ? C67 Yb2 Si3 O12 -165.0(2) . . . . ? C49 Yb2 Si3 O12 86.4(2) . . . . ? Si4 Yb2 Si3 O12 -41.23(19) . . . . ? Al4 Yb2 Si3 O12 -136.83(17) . . . . ? Al3 Yb2 Si3 O12 93.29(18) . . . . ? O10 Yb2 Si3 O11 81.1(3) . . . . ? O14 Yb2 Si3 O11 153.7(2) . . . . ? O13 Yb2 Si3 O11 82.1(3) . . . . ? O9 Yb2 Si3 O11 -89.5(3) . . . . ? C67 Yb2 Si3 O11 5.4(3) . . . . ? C49 Yb2 Si3 O11 -103.3(2) . . . . ? Si4 Yb2 Si3 O11 129.1(2) . . . . ? Al4 Yb2 Si3 O11 33.5(2) . . . . ? Al3 Yb2 Si3 O11 -96.4(2) . . . . ? O14 Yb2 Si3 O10 72.6(2) . . . . ? O13 Yb2 Si3 O10 1.0(3) . . . . ? O9 Yb2 Si3 O10 -170.7(3) . . . . ? C67 Yb2 Si3 O10 -75.8(2) . . . . ? C49 Yb2 Si3 O10 175.6(2) . . . . ? Si4 Yb2 Si3 O10 48.00(19) . . . . ? Al4 Yb2 Si3 O10 -47.61(19) . . . . ? Al3 Yb2 Si3 O10 -177.48(19) . . . . ? O10 Yb2 Al3 O9 4.91(19) . . . . ? O14 Yb2 Al3 O9 109.5(2) . . . . ? O13 Yb2 Al3 O9 -172.6(2) . . . . ? C67 Yb2 Al3 O9 -89.9(2) . . . . ? C49 Yb2 Al3 O9 175.4(3) . . . . ? Si3 Yb2 Al3 O9 6.22(17) . . . . ? Si4 Yb2 Al3 O9 138.99(17) . . . . ? Al4 Yb2 Al3 O9 -119.65(18) . . . . ? O10 Yb2 Al3 C53 -82.6(3) . . . . ? O14 Yb2 Al3 C53 22.0(3) . . . . ? O13 Yb2 Al3 C53 99.9(3) . . . . ? O9 Yb2 Al3 C53 -87.5(3) . . . . ? C67 Yb2 Al3 C53 -177.4(3) . . . . ? C49 Yb2 Al3 C53 87.9(3) . . . . ? Si3 Yb2 Al3 C53 -81.3(3) . . . . ? Si4 Yb2 Al3 C53 51.5(3) . . . . ? Al4 Yb2 Al3 C53 152.8(2) . . . . ? O10 Yb2 Al3 C51 100.6(2) . . . . ? O14 Yb2 Al3 C51 -154.8(2) . . . . ? O13 Yb2 Al3 C51 -76.9(3) . . . . ? O9 Yb2 Al3 C51 95.7(3) . . . . ? C67 Yb2 Al3 C51 5.8(3) . . . . ? C49 Yb2 Al3 C51 -88.9(3) . . . . ? Si3 Yb2 Al3 C51 101.9(2) . . . . ? Si4 Yb2 Al3 C51 -125.3(2) . . . . ? Al4 Yb2 Al3 C51 -23.9(2) . . . . ? O10 Yb2 Al3 C49 -170.5(2) . . . . ? O14 Yb2 Al3 C49 -65.8(2) . . . . ? O13 Yb2 Al3 C49 12.1(3) . . . . ? O9 Yb2 Al3 C49 -175.4(3) . . . . ? C67 Yb2 Al3 C49 94.7(3) . . . . ? Si3 Yb2 Al3 C49 -169.2(2) . . . . ? Si4 Yb2 Al3 C49 -36.4(2) . . . . ? Al4 Yb2 Al3 C49 65.0(2) . . . . ? O3 Si1 O4 C9 153.9(6) . . . . ? O1 Si1 O4 C9 22.7(7) . . . . ? O2 Si1 O4 C9 -89.1(6) . . . . ? Yb1 Si1 O4 C9 -35.3(7) . . . . ? O10 Yb2 Si4 O13 -112.6(2) . . . . ? O14 Yb2 Si4 O13 175.4(3) . . . . ? O9 Yb2 Si4 O13 175.6(3) . . . . ? C67 Yb2 Si4 O13 -13.6(3) . . . . ? C49 Yb2 Si4 O13 95.9(2) . . . . ? Si3 Yb2 Si4 O13 -137.6(2) . . . . ? Al4 Yb2 Si4 O13 -12.0(2) . . . . ? Al3 Yb2 Si4 O13 118.7(2) . . . . ? O10 Yb2 Si4 O15 -15.3(2) . . . . ? O14 Yb2 Si4 O15 -87.3(3) . . . . ? O13 Yb2 Si4 O15 97.3(3) . . . . ? O9 Yb2 Si4 O15 -87.1(3) . . . . ? C67 Yb2 Si4 O15 83.7(2) . . . . ? C49 Yb2 Si4 O15 -166.8(2) . . . . ? Si3 Yb2 Si4 O15 -40.3(2) . . . . ? Al4 Yb2 Si4 O15 85.3(2) . . . . ? Al3 Yb2 Si4 O15 -144.04(19) . . . . ? O10 Yb2 Si4 O16 155.4(3) . . . . ? O14 Yb2 Si4 O16 83.4(3) . . . . ? O13 Yb2 Si4 O16 -92.0(3) . . . . ? O9 Yb2 Si4 O16 83.6(3) . . . . ? C67 Yb2 Si4 O16 -105.6(3) . . . . ? C49 Yb2 Si4 O16 3.9(3) . . . . ? Si3 Yb2 Si4 O16 130.4(3) . . . . ? Al4 Yb2 Si4 O16 -104.0(3) . . . . ? Al3 Yb2 Si4 O16 26.7(3) . . . . ? O10 Yb2 Si4 O14 72.0(2) . . . . ? O13 Yb2 Si4 O14 -175.4(3) . . . . ? O9 Yb2 Si4 O14 0.2(3) . . . . ? C67 Yb2 Si4 O14 171.0(2) . . . . ? C49 Yb2 Si4 O14 -79.5(2) . . . . ? Si3 Yb2 Si4 O14 47.0(2) . . . . ? Al4 Yb2 Si4 O14 172.6(2) . . . . ? Al3 Yb2 Si4 O14 -56.7(2) . . . . ? O10 Yb2 Al4 O13 117.6(2) . . . . ? O14 Yb2 Al4 O13 14.6(2) . . . . ? O9 Yb2 Al4 O13 -174.6(2) . . . . ? C67 Yb2 Al4 O13 -171.7(3) . . . . ? C49 Yb2 Al4 O13 -84.9(2) . . . . ? Si3 Yb2 Al4 O13 141.69(18) . . . . ? Si4 Yb2 Al4 O13 10.74(18) . . . . ? Al3 Yb2 Al4 O13 -122.99(19) . . . . ? O10 Yb2 Al4 C69 -158.5(3) . . . . ? O14 Yb2 Al4 C69 98.5(3) . . . . ? O13 Yb2 Al4 C69 83.9(3) . . . . ? O9 Yb2 Al4 C69 -90.7(3) . . . . ? C67 Yb2 Al4 C69 -87.8(4) . . . . ? C49 Yb2 Al4 C69 -1.0(3) . . . . ? Si3 Yb2 Al4 C69 -134.4(3) . . . . ? Si4 Yb2 Al4 C69 94.6(3) . . . . ? Al3 Yb2 Al4 C69 -39.1(3) . . . . ? O10 Yb2 Al4 C71 22.5(3) . . . . ? O14 Yb2 Al4 C71 -80.4(3) . . . . ? O13 Yb2 Al4 C71 -95.0(3) . . . . ? O9 Yb2 Al4 C71 90.3(3) . . . . ? C67 Yb2 Al4 C71 93.2(3) . . . . ? C49 Yb2 Al4 C71 -179.9(3) . . . . ? Si3 Yb2 Al4 C71 46.6(3) . . . . ? Si4 Yb2 Al4 C71 -84.3(3) . . . . ? Al3 Yb2 Al4 C71 142.0(3) . . . . ? O10 Yb2 Al4 C67 -70.7(3) . . . . ? O14 Yb2 Al4 C67 -173.7(3) . . . . ? O13 Yb2 Al4 C67 171.7(3) . . . . ? O9 Yb2 Al4 C67 -2.9(3) . . . . ? C49 Yb2 Al4 C67 86.9(3) . . . . ? Si3 Yb2 Al4 C67 -46.6(2) . . . . ? Si4 Yb2 Al4 C67 -177.5(2) . . . . ? Al3 Yb2 Al4 C67 48.7(2) . . . . ? O7 Si2 O5 Al2 -46.6(7) . . . . ? O8 Si2 O5 Al2 82.6(6) . . . . ? O6 Si2 O5 Al2 -157.6(6) . . . . ? Yb1 Si2 O5 Al2 -150.4(7) . . . . ? O7 Si2 O5 Yb1 103.8(2) . . . . ? O8 Si2 O5 Yb1 -127.1(2) . . . . ? O6 Si2 O5 Yb1 -7.3(2) . . . . ? C35 Al2 O5 Si2 29.6(7) . . . . ? C33 Al2 O5 Si2 -98.9(6) . . . . ? C31 Al2 O5 Si2 146.6(6) . . . . ? Yb1 Al2 O5 Si2 150.5(7) . . . . ? C35 Al2 O5 Yb1 -120.9(2) . . . . ? C33 Al2 O5 Yb1 110.6(2) . . . . ? C31 Al2 O5 Yb1 -3.8(2) . . . . ? O6 Yb1 O5 Si2 5.69(15) . . . . ? O2 Yb1 O5 Si2 -78.4(2) . . . . ? O1 Yb1 O5 Si2 131.9(17) . . . . ? C13 Yb1 O5 Si2 94.3(2) . . . . ? C31 Yb1 O5 Si2 -165.3(2) . . . . ? Si1 Yb1 O5 Si2 -78.7(3) . . . . ? Al1 Yb1 O5 Si2 89.8(2) . . . . ? Al2 Yb1 O5 Si2 -168.4(3) . . . . ? O6 Yb1 O5 Al2 174.1(2) . . . . ? O2 Yb1 O5 Al2 90.01(19) . . . . ? O1 Yb1 O5 Al2 -59.7(18) . . . . ? C13 Yb1 O5 Al2 -97.4(2) . . . . ? C31 Yb1 O5 Al2 3.05(18) . . . . ? Si1 Yb1 O5 Al2 89.6(2) . . . . ? Si2 Yb1 O5 Al2 168.4(3) . . . . ? Al1 Yb1 O5 Al2 -101.80(17) . . . . ? Si1 O3 C5 C6 87.6(8) . . . . ? Si1 O3 C5 C7 -35.0(9) . . . . ? Si1 O3 C5 C8 -154.4(5) . . . . ? O22 Yb3 Si5 O20 16.4(2) . . . . ? O17 Yb3 Si5 O20 -95.9(3) . . . . ? O18 Yb3 Si5 O20 86.5(3) . . . . ? O21 Yb3 Si5 O20 89.0(3) . . . . ? C103 Yb3 Si5 O20 168.0(2) . . . . ? C85 Yb3 Si5 O20 -83.1(3) . . . . ? Si6 Yb3 Si5 O20 41.5(2) . . . . ? Al5 Yb3 Si5 O20 -83.4(2) . . . . ? Al6 Yb3 Si5 O20 145.6(2) . . . . ? O22 Yb3 Si5 O19 -154.6(3) . . . . ? O17 Yb3 Si5 O19 93.2(3) . . . . ? O18 Yb3 Si5 O19 -84.4(3) . . . . ? O21 Yb3 Si5 O19 -81.9(3) . . . . ? C103 Yb3 Si5 O19 -2.9(3) . . . . ? C85 Yb3 Si5 O19 106.0(3) . . . . ? Si6 Yb3 Si5 O19 -129.5(2) . . . . ? Al5 Yb3 Si5 O19 105.7(3) . . . . ? Al6 Yb3 Si5 O19 -25.4(3) . . . . ? O22 Yb3 Si5 O17 112.3(2) . . . . ? O18 Yb3 Si5 O17 -177.6(3) . . . . ? O21 Yb3 Si5 O17 -175.1(3) . . . . ? C103 Yb3 Si5 O17 -96.1(2) . . . . ? C85 Yb3 Si5 O17 12.8(3) . . . . ? Si6 Yb3 Si5 O17 137.3(2) . . . . ? Al5 Yb3 Si5 O17 12.5(2) . . . . ? Al6 Yb3 Si5 O17 -118.5(2) . . . . ? O22 Yb3 Si5 O18 -70.2(2) . . . . ? O17 Yb3 Si5 O18 177.6(3) . . . . ? O21 Yb3 Si5 O18 2.5(3) . . . . ? C103 Yb3 Si5 O18 81.5(2) . . . . ? C85 Yb3 Si5 O18 -169.6(3) . . . . ? Si6 Yb3 Si5 O18 -45.1(2) . . . . ? Al5 Yb3 Si5 O18 -169.9(2) . . . . ? Al6 Yb3 Si5 O18 59.1(2) . . . . ? O22 Yb3 Al5 O17 -118.7(2) . . . . ? O18 Yb3 Al5 O17 -16.6(2) . . . . ? O21 Yb3 Al5 O17 174.0(2) . . . . ? C103 Yb3 Al5 O17 83.6(2) . . . . ? C85 Yb3 Al5 O17 169.2(3) . . . . ? Si6 Yb3 Al5 O17 -142.73(19) . . . . ? Si5 Yb3 Al5 O17 -11.28(18) . . . . ? Al6 Yb3 Al5 O17 122.19(19) . . . . ? O22 Yb3 Al5 C87 160.6(3) . . . . ? O17 Yb3 Al5 C87 -80.7(4) . . . . ? O18 Yb3 Al5 C87 -97.3(3) . . . . ? O21 Yb3 Al5 C87 93.2(3) . . . . ? C103 Yb3 Al5 C87 2.9(3) . . . . ? C85 Yb3 Al5 C87 88.4(4) . . . . ? Si6 Yb3 Al5 C87 136.5(3) . . . . ? Si5 Yb3 Al5 C87 -92.0(3) . . . . ? Al6 Yb3 Al5 C87 41.5(3) . . . . ? O22 Yb3 Al5 C89 -21.0(3) . . . . ? O17 Yb3 Al5 C89 97.7(3) . . . . ? O18 Yb3 Al5 C89 81.1(3) . . . . ? O21 Yb3 Al5 C89 -88.4(3) . . . . ? C103 Yb3 Al5 C89 -178.7(3) . . . . ? C85 Yb3 Al5 C89 -93.2(3) . . . . ? Si6 Yb3 Al5 C89 -45.1(3) . . . . ? Si5 Yb3 Al5 C89 86.4(2) . . . . ? Al6 Yb3 Al5 C89 -140.1(2) . . . . ? O22 Yb3 Al5 C85 72.2(3) . . . . ? O17 Yb3 Al5 C85 -169.2(3) . . . . ? O18 Yb3 Al5 C85 174.3(3) . . . . ? O21 Yb3 Al5 C85 4.8(3) . . . . ? C103 Yb3 Al5 C85 -85.5(3) . . . . ? Si6 Yb3 Al5 C85 48.1(3) . . . . ? Si5 Yb3 Al5 C85 179.6(2) . . . . ? Al6 Yb3 Al5 C85 -47.0(3) . . . . ? O7 Si2 O6 C19 68.2(5) . . . . ? O5 Si2 O6 C19 -174.3(4) . . . . ? O8 Si2 O6 C19 -51.1(5) . . . . ? Yb1 Si2 O6 C19 178.5(5) . . . . ? O7 Si2 O6 Yb1 -110.31(19) . . . . ? O5 Si2 O6 Yb1 7.3(2) . . . . ? O8 Si2 O6 Yb1 130.38(19) . . . . ? O2 Yb1 O6 C19 -62.9(4) . . . . ? O1 Yb1 O6 C19 0.1(4) . . . . ? O5 Yb1 O6 C19 176.0(4) . . . . ? C13 Yb1 O6 C19 72.4(4) . . . . ? C31 Yb1 O6 C19 -172.3(4) . . . . ? Si1 Yb1 O6 C19 -32.7(4) . . . . ? Si2 Yb1 O6 C19 -178.5(5) . . . . ? Al1 Yb1 O6 C19 34.8(4) . . . . ? Al2 Yb1 O6 C19 179.3(4) . . . . ? O2 Yb1 O6 Si2 115.58(18) . . . . ? O1 Yb1 O6 Si2 178.59(15) . . . . ? O5 Yb1 O6 Si2 -5.46(15) . . . . ? C13 Yb1 O6 Si2 -109.0(2) . . . . ? C31 Yb1 O6 Si2 6.2(3) . . . . ? Si1 Yb1 O6 Si2 145.85(13) . . . . ? Al1 Yb1 O6 Si2 -146.72(14) . . . . ? Al2 Yb1 O6 Si2 -2.21(16) . . . . ? O22 Yb3 Si6 O21 -170.4(3) . . . . ? O17 Yb3 Si6 O21 -170.4(3) . . . . ? O18 Yb3 Si6 O21 117.8(2) . . . . ? C103 Yb3 Si6 O21 14.2(2) . . . . ? C85 Yb3 Si6 O21 -94.1(2) . . . . ? Si5 Yb3 Si6 O21 141.57(18) . . . . ? Al5 Yb3 Si6 O21 -122.97(18) . . . . ? Al6 Yb3 Si6 O21 7.25(18) . . . . ? O22 Yb3 Si6 O23 89.2(2) . . . . ? O17 Yb3 Si6 O23 89.2(3) . . . . ? O18 Yb3 Si6 O23 17.4(2) . . . . ? O21 Yb3 Si6 O23 -100.4(2) . . . . ? C103 Yb3 Si6 O23 -86.2(2) . . . . ? C85 Yb3 Si6 O23 165.5(2) . . . . ? Si5 Yb3 Si6 O23 41.18(19) . . . . ? Al5 Yb3 Si6 O23 136.64(17) . . . . ? Al6 Yb3 Si6 O23 -93.15(17) . . . . ? O22 Yb3 Si6 O24 -81.5(3) . . . . ? O17 Yb3 Si6 O24 -81.4(3) . . . . ? O18 Yb3 Si6 O24 -153.2(2) . . . . ? O21 Yb3 Si6 O24 88.9(3) . . . . ? C103 Yb3 Si6 O24 103.1(3) . . . . ? C85 Yb3 Si6 O24 -5.1(3) . . . . ? Si5 Yb3 Si6 O24 -129.5(2) . . . . ? Al5 Yb3 Si6 O24 -34.0(2) . . . . ? Al6 Yb3 Si6 O24 96.2(2) . . . . ? O17 Yb3 Si6 O22 0.1(3) . . . . ? O18 Yb3 Si6 O22 -71.7(2) . . . . ? O21 Yb3 Si6 O22 170.4(3) . . . . ? C103 Yb3 Si6 O22 -175.4(2) . . . . ? C85 Yb3 Si6 O22 76.4(2) . . . . ? Si5 Yb3 Si6 O22 -47.98(19) . . . . ? Al5 Yb3 Si6 O22 47.48(19) . . . . ? Al6 Yb3 Si6 O22 177.69(18) . . . . ? O22 Yb3 Al6 O21 -5.41(19) . . . . ? O17 Yb3 Al6 O21 171.5(2) . . . . ? O18 Yb3 Al6 O21 -109.4(2) . . . . ? C103 Yb3 Al6 O21 -175.8(3) . . . . ? C85 Yb3 Al6 O21 89.8(2) . . . . ? Si6 Yb3 Al6 O21 -6.62(16) . . . . ? Si5 Yb3 Al6 O21 -139.97(17) . . . . ? Al5 Yb3 Al6 O21 118.50(17) . . . . ? O22 Yb3 Al6 C105 82.6(2) . . . . ? O17 Yb3 Al6 C105 -100.5(3) . . . . ? O18 Yb3 Al6 C105 -21.4(3) . . . . ? O21 Yb3 Al6 C105 88.0(3) . . . . ? C103 Yb3 Al6 C105 -87.8(3) . . . . ? C85 Yb3 Al6 C105 177.8(3) . . . . ? Si6 Yb3 Al6 C105 81.4(2) . . . . ? Si5 Yb3 Al6 C105 -52.0(2) . . . . ? Al5 Yb3 Al6 C105 -153.5(2) . . . . ? O22 Yb3 Al6 C107 -100.9(2) . . . . ? O17 Yb3 Al6 C107 76.1(3) . . . . ? O18 Yb3 Al6 C107 155.1(2) . . . . ? O21 Yb3 Al6 C107 -95.5(3) . . . . ? C103 Yb3 Al6 C107 88.7(3) . . . . ? C85 Yb3 Al6 C107 -5.7(3) . . . . ? Si6 Yb3 Al6 C107 -102.1(2) . . . . ? Si5 Yb3 Al6 C107 124.6(2) . . . . ? Al5 Yb3 Al6 C107 23.0(2) . . . . ? O22 Yb3 Al6 C103 170.4(2) . . . . ? O17 Yb3 Al6 C103 -12.6(3) . . . . ? O18 Yb3 Al6 C103 66.4(2) . . . . ? O21 Yb3 Al6 C103 175.8(3) . . . . ? C85 Yb3 Al6 C103 -94.4(3) . . . . ? Si6 Yb3 Al6 C103 169.2(2) . . . . ? Si5 Yb3 Al6 C103 35.9(2) . . . . ? Al5 Yb3 Al6 C103 -65.7(2) . . . . ? O5 Si2 O7 C23 102.9(5) . . . . ? O8 Si2 O7 C23 -29.9(6) . . . . ? O6 Si2 O7 C23 -151.4(5) . . . . ? Yb1 Si2 O7 C23 157.2(4) . . . . ? O31 Yb4 Si7 O25 -116.5(2) . . . . ? O26 Yb4 Si7 O25 171.1(3) . . . . ? O29 Yb4 Si7 O25 172.9(3) . . . . ? C139 Yb4 Si7 O25 94.6(2) . . . . ? C121 Yb4 Si7 O25 -15.0(2) . . . . ? Si8 Yb4 Si7 O25 -140.63(18) . . . . ? Al8 Yb4 Si7 O25 124.41(18) . . . . ? Al7 Yb4 Si7 O25 -7.45(18) . . . . ? O31 Yb4 Si7 O28 -16.3(2) . . . . ? O26 Yb4 Si7 O28 -88.7(2) . . . . ? O29 Yb4 Si7 O28 -87.0(3) . . . . ? O25 Yb4 Si7 O28 100.2(3) . . . . ? C139 Yb4 Si7 O28 -165.3(2) . . . . ? C121 Yb4 Si7 O28 85.2(2) . . . . ? Si8 Yb4 Si7 O28 -40.47(19) . . . . ? Al8 Yb4 Si7 O28 -135.43(17) . . . . ? Al7 Yb4 Si7 O28 92.72(18) . . . . ? O31 Yb4 Si7 O27 154.3(2) . . . . ? O26 Yb4 Si7 O27 81.9(3) . . . . ? O29 Yb4 Si7 O27 83.6(3) . . . . ? O25 Yb4 Si7 O27 -89.2(3) . . . . ? C139 Yb4 Si7 O27 5.3(3) . . . . ? C121 Yb4 Si7 O27 -104.2(2) . . . . ? Si8 Yb4 Si7 O27 130.1(2) . . . . ? Al8 Yb4 Si7 O27 35.2(2) . . . . ? Al7 Yb4 Si7 O27 -96.7(2) . . . . ? O31 Yb4 Si7 O26 72.4(2) . . . . ? O29 Yb4 Si7 O26 1.8(3) . . . . ? O25 Yb4 Si7 O26 -171.1(3) . . . . ? C139 Yb4 Si7 O26 -76.6(2) . . . . ? C121 Yb4 Si7 O26 173.9(2) . . . . ? Si8 Yb4 Si7 O26 48.25(19) . . . . ? Al8 Yb4 Si7 O26 -46.71(19) . . . . ? Al7 Yb4 Si7 O26 -178.57(19) . . . . ? O31 Yb4 Al7 O25 109.5(2) . . . . ? O26 Yb4 Al7 O25 6.06(19) . . . . ? O29 Yb4 Al7 O25 -173.4(2) . . . . ? C139 Yb4 Al7 O25 -90.5(2) . . . . ? C121 Yb4 Al7 O25 175.0(3) . . . . ? Si8 Yb4 Al7 O25 138.16(17) . . . . ? Si7 Yb4 Al7 O25 6.81(16) . . . . ? Al8 Yb4 Al7 O25 -119.35(17) . . . . ? O31 Yb4 Al7 C125 22.0(3) . . . . ? O26 Yb4 Al7 C125 -81.4(3) . . . . ? O29 Yb4 Al7 C125 99.1(3) . . . . ? O25 Yb4 Al7 C125 -87.5(3) . . . . ? C139 Yb4 Al7 C125 -178.0(3) . . . . ? C121 Yb4 Al7 C125 87.5(3) . . . . ? Si8 Yb4 Al7 C125 50.7(3) . . . . ? Si7 Yb4 Al7 C125 -80.7(2) . . . . ? Al8 Yb4 Al7 C125 153.2(2) . . . . ? O31 Yb4 Al7 C123 -154.9(2) . . . . ? O26 Yb4 Al7 C123 101.6(2) . . . . ? O29 Yb4 Al7 C123 -77.9(3) . . . . ? O25 Yb4 Al7 C123 95.5(3) . . . . ? C139 Yb4 Al7 C123 5.0(3) . . . . ? C121 Yb4 Al7 C123 -89.5(3) . . . . ? Si8 Yb4 Al7 C123 -126.3(2) . . . . ? Si7 Yb4 Al7 C123 102.4(2) . . . . ? Al8 Yb4 Al7 C123 -23.8(2) . . . . ? O31 Yb4 Al7 C121 -65.4(2) . . . . ? O26 Yb4 Al7 C121 -168.9(2) . . . . ? O29 Yb4 Al7 C121 11.6(3) . . . . ? O25 Yb4 Al7 C121 -175.0(3) . . . . ? C139 Yb4 Al7 C121 94.5(3) . . . . ? Si8 Yb4 Al7 C121 -36.8(2) . . . . ? Si7 Yb4 Al7 C121 -168.1(2) . . . . ? Al8 Yb4 Al7 C121 65.7(2) . . . . ? O7 Si2 O8 C27 148.3(5) . . . . ? O5 Si2 O8 C27 16.9(6) . . . . ? O6 Si2 O8 C27 -94.4(5) . . . . ? Yb1 Si2 O8 C27 -40.8(6) . . . . ? O31 Yb4 Si8 O29 175.2(3) . . . . ? O26 Yb4 Si8 O29 -113.4(2) . . . . ? O25 Yb4 Si8 O29 175.6(3) . . . . ? C139 Yb4 Si8 O29 -12.8(3) . . . . ? C121 Yb4 Si8 O29 97.1(2) . . . . ? Si7 Yb4 Si8 O29 -138.4(2) . . . . ? Al8 Yb4 Si8 O29 -12.7(2) . . . . ? Al7 Yb4 Si8 O29 119.9(2) . . . . ? O31 Yb4 Si8 O30 -86.9(3) . . . . ? O26 Yb4 Si8 O30 -15.5(2) . . . . ? O29 Yb4 Si8 O30 97.8(3) . . . . ? O25 Yb4 Si8 O30 -86.5(3) . . . . ? C139 Yb4 Si8 O30 85.0(2) . . . . ? C121 Yb4 Si8 O30 -165.1(2) . . . . ? Si7 Yb4 Si8 O30 -40.5(2) . . . . ? Al8 Yb4 Si8 O30 85.1(2) . . . . ? Al7 Yb4 Si8 O30 -142.20(19) . . . . ? O31 Yb4 Si8 O32 83.7(3) . . . . ? O26 Yb4 Si8 O32 155.1(3) . . . . ? O29 Yb4 Si8 O32 -91.6(3) . . . . ? O25 Yb4 Si8 O32 84.1(3) . . . . ? C139 Yb4 Si8 O32 -104.4(3) . . . . ? C121 Yb4 Si8 O32 5.5(3) . . . . ? Si7 Yb4 Si8 O32 130.1(3) . . . . ? Al8 Yb4 Si8 O32 -104.3(3) . . . . ? Al7 Yb4 Si8 O32 28.4(3) . . . . ? O26 Yb4 Si8 O31 71.4(2) . . . . ? O29 Yb4 Si8 O31 -175.2(3) . . . . ? O25 Yb4 Si8 O31 0.4(3) . . . . ? C139 Yb4 Si8 O31 171.9(2) . . . . ? C121 Yb4 Si8 O31 -78.1(2) . . . . ? Si7 Yb4 Si8 O31 46.4(2) . . . . ? Al8 Yb4 Si8 O31 172.0(2) . . . . ? Al7 Yb4 Si8 O31 -55.3(2) . . . . ? O31 Yb4 Al8 O29 15.7(2) . . . . ? O26 Yb4 Al8 O29 117.8(2) . . . . ? O25 Yb4 Al8 O29 -174.7(2) . . . . ? C139 Yb4 Al8 O29 -168.6(3) . . . . ? C121 Yb4 Al8 O29 -82.8(2) . . . . ? Si8 Yb4 Al8 O29 11.55(18) . . . . ? Si7 Yb4 Al8 O29 141.52(18) . . . . ? Al7 Yb4 Al8 O29 -121.61(19) . . . . ? O31 Yb4 Al8 C141 96.3(3) . . . . ? O26 Yb4 Al8 C141 -161.7(3) . . . . ? O29 Yb4 Al8 C141 80.5(3) . . . . ? O25 Yb4 Al8 C141 -94.1(3) . . . . ? C139 Yb4 Al8 C141 -88.1(4) . . . . ? C121 Yb4 Al8 C141 -2.3(3) . . . . ? Si8 Yb4 Al8 C141 92.1(3) . . . . ? Si7 Yb4 Al8 C141 -137.9(3) . . . . ? Al7 Yb4 Al8 C141 -41.1(3) . . . . ? O31 Yb4 Al8 C143 -82.7(3) . . . . ? O26 Yb4 Al8 C143 19.3(3) . . . . ? O29 Yb4 Al8 C143 -98.4(3) . . . . ? O25 Yb4 Al8 C143 86.9(3) . . . . ? C139 Yb4 Al8 C143 93.0(3) . . . . ? C121 Yb4 Al8 C143 178.8(3) . . . . ? Si8 Yb4 Al8 C143 -86.9(2) . . . . ? Si7 Yb4 Al8 C143 43.1(3) . . . . ? Al7 Yb4 Al8 C143 140.0(2) . . . . ? O31 Yb4 Al8 C139 -175.7(3) . . . . ? O26 Yb4 Al8 C139 -73.7(3) . . . . ? O29 Yb4 Al8 C139 168.6(3) . . . . ? O25 Yb4 Al8 C139 -6.1(3) . . . . ? C121 Yb4 Al8 C139 85.8(3) . . . . ? Si8 Yb4 Al8 C139 -179.9(2) . . . . ? Si7 Yb4 Al8 C139 -49.9(2) . . . . ? Al7 Yb4 Al8 C139 47.0(2) . . . . ? Si1 O4 C9 C11 -85.2(7) . . . . ? Si1 O4 C9 C10 36.8(8) . . . . ? Si1 O4 C9 C12 155.8(5) . . . . ? O12 Si3 O9 Al3 46.8(7) . . . . ? O11 Si3 O9 Al3 -82.1(7) . . . . ? O10 Si3 O9 Al3 158.1(6) . . . . ? Yb2 Si3 O9 Al3 151.0(8) . . . . ? O12 Si3 O9 Yb2 -104.2(2) . . . . ? O11 Si3 O9 Yb2 126.9(2) . . . . ? O10 Si3 O9 Yb2 7.1(2) . . . . ? C53 Al3 O9 Si3 -29.6(7) . . . . ? C51 Al3 O9 Si3 98.0(7) . . . . ? C49 Al3 O9 Si3 -147.3(7) . . . . ? Yb2 Al3 O9 Si3 -151.1(8) . . . . ? C53 Al3 O9 Yb2 121.5(2) . . . . ? C51 Al3 O9 Yb2 -110.9(2) . . . . ? C49 Al3 O9 Yb2 3.8(2) . . . . ? O10 Yb2 O9 Si3 -5.54(16) . . . . ? O14 Yb2 O9 Si3 78.7(2) . . . . ? O13 Yb2 O9 Si3 -128.1(15) . . . . ? C67 Yb2 O9 Si3 -92.1(2) . . . . ? C49 Yb2 O9 Si3 165.8(2) . . . . ? Si4 Yb2 O9 Si3 78.6(3) . . . . ? Al4 Yb2 O9 Si3 -90.3(2) . . . . ? Al3 Yb2 O9 Si3 168.9(3) . . . . ? O10 Yb2 O9 Al3 -174.4(2) . . . . ? O14 Yb2 O9 Al3 -90.1(2) . . . . ? O13 Yb2 O9 Al3 63.0(16) . . . . ? C67 Yb2 O9 Al3 99.0(2) . . . . ? C49 Yb2 O9 Al3 -3.05(18) . . . . ? Si3 Yb2 O9 Al3 -168.9(3) . . . . ? Si4 Yb2 O9 Al3 -90.3(2) . . . . ? Al4 Yb2 O9 Al3 100.87(18) . . . . ? O9 Si3 O10 C37 174.2(4) . . . . ? O12 Si3 O10 C37 -68.3(5) . . . . ? O11 Si3 O10 C37 50.9(5) . . . . ? Yb2 Si3 O10 C37 -178.7(5) . . . . ? O9 Si3 O10 Yb2 -7.1(2) . . . . ? O12 Si3 O10 Yb2 110.34(19) . . . . ? O11 Si3 O10 Yb2 -130.42(18) . . . . ? O14 Yb2 O10 C37 62.1(4) . . . . ? O13 Yb2 O10 C37 -0.8(4) . . . . ? O9 Yb2 O10 C37 -176.0(4) . . . . ? C67 Yb2 O10 C37 -72.7(4) . . . . ? C49 Yb2 O10 C37 172.8(4) . . . . ? Si3 Yb2 O10 C37 178.7(5) . . . . ? Si4 Yb2 O10 C37 31.7(4) . . . . ? Al4 Yb2 O10 C37 -35.9(4) . . . . ? Al3 Yb2 O10 C37 -179.0(4) . . . . ? O14 Yb2 O10 Si3 -116.57(18) . . . . ? O13 Yb2 O10 Si3 -179.48(15) . . . . ? O9 Yb2 O10 Si3 5.31(15) . . . . ? C67 Yb2 O10 Si3 108.6(2) . . . . ? C49 Yb2 O10 Si3 -5.9(3) . . . . ? Si4 Yb2 O10 Si3 -146.99(13) . . . . ? Al4 Yb2 O10 Si3 145.41(14) . . . . ? Al3 Yb2 O10 Si3 2.25(17) . . . . ? O9 Si3 O11 C45 -17.2(6) . . . . ? O12 Si3 O11 C45 -148.2(5) . . . . ? O10 Si3 O11 C45 94.4(5) . . . . ? Yb2 Si3 O11 C45 41.0(6) . . . . ? O9 Si3 O12 C41 -102.9(5) . . . . ? O11 Si3 O12 C41 29.8(5) . . . . ? O10 Si3 O12 C41 151.1(5) . . . . ? Yb2 Si3 O12 C41 -157.5(4) . . . . ? O1 Al1 C13 C14 172.5(6) . . . . ? C15 Al1 C13 C14 55.1(6) . . . . ? C17 Al1 C13 C14 -69.6(6) . . . . ? Yb1 Al1 C13 C14 -178.5(7) . . . . ? O1 Al1 C13 Yb1 -8.9(2) . . . . ? C15 Al1 C13 Yb1 -126.4(3) . . . . ? C17 Al1 C13 Yb1 109.0(3) . . . . ? O6 Yb1 C13 C14 60(3) . . . . ? O2 Yb1 C13 C14 170(3) . . . . ? O5 Yb1 C13 C14 -2(3) . . . . ? C31 Yb1 C13 C14 -77(3) . . . . ? Si1 Yb1 C13 C14 175(3) . . . . ? Si2 Yb1 C13 C14 29(3) . . . . ? Al1 Yb1 C13 C14 174(3) . . . . ? Al2 Yb1 C13 C14 -36(3) . . . . ? O6 Yb1 C13 Al1 -114.0(2) . . . . ? O2 Yb1 C13 Al1 -4.4(4) . . . . ? O1 Yb1 C13 Al1 6.93(19) . . . . ? O5 Yb1 C13 Al1 -175.84(19) . . . . ? C31 Yb1 C13 Al1 109.3(2) . . . . ? Si1 Yb1 C13 Al1 1.0(2) . . . . ? Si2 Yb1 C13 Al1 -144.69(18) . . . . ? Al2 Yb1 C13 Al1 149.73(17) . . . . ? O15 Si4 O13 Al4 27.4(6) . . . . ? O16 Si4 O13 Al4 -101.0(6) . . . . ? O14 Si4 O13 Al4 139.1(6) . . . . ? Yb2 Si4 O13 Al4 135.6(7) . . . . ? O15 Si4 O13 Yb2 -108.2(2) . . . . ? O16 Si4 O13 Yb2 123.4(2) . . . . ? O14 Si4 O13 Yb2 3.5(2) . . . . ? C69 Al4 O13 Si4 101.7(6) . . . . ? C71 Al4 O13 Si4 -26.7(7) . . . . ? C67 Al4 O13 Si4 -142.9(6) . . . . ? Yb2 Al4 O13 Si4 -136.0(7) . . . . ? C69 Al4 O13 Yb2 -122.2(2) . . . . ? C71 Al4 O13 Yb2 109.3(3) . . . . ? C67 Al4 O13 Yb2 -6.9(3) . . . . ? O10 Yb2 O13 Si4 82.6(2) . . . . ? O14 Yb2 O13 Si4 -2.75(17) . . . . ? O9 Yb2 O13 Si4 -157.2(14) . . . . ? C67 Yb2 O13 Si4 166.1(3) . . . . ? C49 Yb2 O13 Si4 -92.5(2) . . . . ? Si3 Yb2 O13 Si4 82.1(3) . . . . ? Al4 Yb2 O13 Si4 160.6(3) . . . . ? Al3 Yb2 O13 Si4 -100.3(2) . . . . ? O10 Yb2 O13 Al4 -77.9(2) . . . . ? O14 Yb2 O13 Al4 -163.3(2) . . . . ? O9 Yb2 O13 Al4 42.2(16) . . . . ? C67 Yb2 O13 Al4 5.5(2) . . . . ? C49 Yb2 O13 Al4 107.0(2) . . . . ? Si3 Yb2 O13 Al4 -78.5(3) . . . . ? Si4 Yb2 O13 Al4 -160.6(3) . . . . ? Al3 Yb2 O13 Al4 99.1(2) . . . . ? O13 Si4 O14 C55 174.8(5) . . . . ? O15 Si4 O14 C55 -67.8(5) . . . . ? O16 Si4 O14 C55 50.9(5) . . . . ? Yb2 Si4 O14 C55 178.3(6) . . . . ? O13 Si4 O14 Yb2 -3.5(2) . . . . ? O15 Si4 O14 Yb2 113.9(2) . . . . ? O16 Si4 O14 Yb2 -127.4(2) . . . . ? O10 Yb2 O14 C55 64.5(4) . . . . ? O13 Yb2 O14 C55 -175.7(5) . . . . ? O9 Yb2 O14 C55 1.8(5) . . . . ? C67 Yb2 O14 C55 169.7(4) . . . . ? C49 Yb2 O14 C55 -71.6(5) . . . . ? Si3 Yb2 O14 C55 34.1(5) . . . . ? Si4 Yb2 O14 C55 -178.3(6) . . . . ? Al4 Yb2 O14 C55 175.2(4) . . . . ? Al3 Yb2 O14 C55 -36.2(5) . . . . ? O10 Yb2 O14 Si4 -117.19(19) . . . . ? O13 Yb2 O14 Si4 2.62(17) . . . . ? O9 Yb2 O14 Si4 -179.88(15) . . . . ? C67 Yb2 O14 Si4 -12.0(3) . . . . ? C49 Yb2 O14 Si4 106.7(2) . . . . ? Si3 Yb2 O14 Si4 -147.65(14) . . . . ? Al4 Yb2 O14 Si4 -6.55(18) . . . . ? Al3 Yb2 O14 Si4 142.07(14) . . . . ? O1 Al1 C15 C16 -62.9(7) . . . . ? C17 Al1 C15 C16 169.2(6) . . . . ? C13 Al1 C15 C16 48.0(7) . . . . ? Yb1 Al1 C15 C16 -12.3(8) . . . . ? O13 Si4 O15 C59 -96.3(6) . . . . ? O16 Si4 O15 C59 36.5(7) . . . . ? O14 Si4 O15 C59 157.5(6) . . . . ? Yb2 Si4 O15 C59 -150.7(5) . . . . ? O13 Si4 O16 C63 -22.6(7) . . . . ? O15 Si4 O16 C63 -153.3(6) . . . . ? O14 Si4 O16 C63 89.3(6) . . . . ? Yb2 Si4 O16 C63 35.3(7) . . . . ? O1 Al1 C17 C18 -132.5(6) . . . . ? C15 Al1 C17 C18 -5.4(8) . . . . ? C13 Al1 C17 C18 117.5(7) . . . . ? Yb1 Al1 C17 C18 175.9(6) . . . . ? O20 Si5 O17 Al5 -24.5(6) . . . . ? O19 Si5 O17 Al5 104.4(6) . . . . ? O18 Si5 O17 Al5 -136.8(5) . . . . ? Yb3 Si5 O17 Al5 -134.9(6) . . . . ? O20 Si5 O17 Yb3 110.5(2) . . . . ? O19 Si5 O17 Yb3 -120.7(2) . . . . ? O18 Si5 O17 Yb3 -1.8(2) . . . . ? C87 Al5 O17 Si5 -99.0(6) . . . . ? C89 Al5 O17 Si5 29.5(6) . . . . ? C85 Al5 O17 Si5 144.4(6) . . . . ? Yb3 Al5 O17 Si5 135.4(6) . . . . ? C87 Al5 O17 Yb3 125.6(2) . . . . ? C89 Al5 O17 Yb3 -105.9(3) . . . . ? C85 Al5 O17 Yb3 9.0(3) . . . . ? O22 Yb3 O17 Si5 -83.2(2) . . . . ? O18 Yb3 O17 Si5 1.44(18) . . . . ? O21 Yb3 O17 Si5 158.0(13) . . . . ? C103 Yb3 O17 Si5 92.1(2) . . . . ? C85 Yb3 O17 Si5 -166.9(3) . . . . ? Si6 Yb3 O17 Si5 -83.3(3) . . . . ? Al5 Yb3 O17 Si5 -159.7(3) . . . . ? Al6 Yb3 O17 Si5 100.3(2) . . . . ? O22 Yb3 O17 Al5 76.5(2) . . . . ? O18 Yb3 O17 Al5 161.1(2) . . . . ? O21 Yb3 O17 Al5 -42.3(15) . . . . ? C103 Yb3 O17 Al5 -108.2(2) . . . . ? C85 Yb3 O17 Al5 -7.2(2) . . . . ? Si6 Yb3 O17 Al5 76.4(3) . . . . ? Si5 Yb3 O17 Al5 159.7(3) . . . . ? Al6 Yb3 O17 Al5 -100.0(2) . . . . ? O20 Si5 O18 C73 67.2(5) . . . . ? O19 Si5 O18 C73 -51.9(6) . . . . ? O17 Si5 O18 C73 -175.2(5) . . . . ? Yb3 Si5 O18 C73 -177.0(6) . . . . ? O20 Si5 O18 Yb3 -115.9(2) . . . . ? O19 Si5 O18 Yb3 125.1(2) . . . . ? O17 Si5 O18 Yb3 1.8(2) . . . . ? O22 Yb3 O18 C73 -64.2(5) . . . . ? O17 Yb3 O18 C73 175.6(5) . . . . ? O21 Yb3 O18 C73 -1.8(5) . . . . ? C103 Yb3 O18 C73 72.2(5) . . . . ? C85 Yb3 O18 C73 -169.1(5) . . . . ? Si6 Yb3 O18 C73 -33.9(5) . . . . ? Si5 Yb3 O18 C73 176.9(6) . . . . ? Al5 Yb3 O18 C73 -174.1(5) . . . . ? Al6 Yb3 O18 C73 36.5(5) . . . . ? O22 Yb3 O18 Si5 118.83(19) . . . . ? O17 Yb3 O18 Si5 -1.37(17) . . . . ? O21 Yb3 O18 Si5 -178.75(15) . . . . ? C103 Yb3 O18 Si5 -104.8(2) . . . . ? C85 Yb3 O18 Si5 13.9(3) . . . . ? Si6 Yb3 O18 Si5 149.14(14) . . . . ? Al5 Yb3 O18 Si5 8.97(18) . . . . ? Al6 Yb3 O18 Si5 -140.46(15) . . . . ? Si2 O6 C19 C20 84.3(6) . . . . ? Yb1 O6 C19 C20 -97.7(5) . . . . ? Si2 O6 C19 C22 -37.1(7) . . . . ? Yb1 O6 C19 C22 141.0(4) . . . . ? Si2 O6 C19 C21 -157.5(4) . . . . ? Yb1 O6 C19 C21 20.5(6) . . . . ? O20 Si5 O19 C77 153.9(6) . . . . ? O17 Si5 O19 C77 22.8(7) . . . . ? O18 Si5 O19 C77 -88.3(7) . . . . ? Yb3 Si5 O19 C77 -34.4(7) . . . . ? O19 Si5 O20 C81 -40.5(7) . . . . ? O17 Si5 O20 C81 92.5(6) . . . . ? O18 Si5 O20 C81 -161.1(6) . . . . ? Yb3 Si5 O20 C81 146.8(5) . . . . ? O23 Si6 O21 Al6 -45.0(7) . . . . ? O24 Si6 O21 Al6 83.8(7) . . . . ? O22 Si6 O21 Al6 -156.3(6) . . . . ? Yb3 Si6 O21 Al6 -149.0(7) . . . . ? O23 Si6 O21 Yb3 104.0(2) . . . . ? O24 Si6 O21 Yb3 -127.2(2) . . . . ? O22 Si6 O21 Yb3 -7.24(19) . . . . ? C105 Al6 O21 Si6 28.9(7) . . . . ? C107 Al6 O21 Si6 -99.7(7) . . . . ? C103 Al6 O21 Si6 145.7(6) . . . . ? Yb3 Al6 O21 Si6 149.2(7) . . . . ? C105 Al6 O21 Yb3 -120.3(2) . . . . ? C107 Al6 O21 Yb3 111.1(2) . . . . ? C103 Al6 O21 Yb3 -3.4(2) . . . . ? O22 Yb3 O21 Si6 5.67(15) . . . . ? O17 Yb3 O21 Si6 127.2(14) . . . . ? O18 Yb3 O21 Si6 -77.6(2) . . . . ? C103 Yb3 O21 Si6 -165.4(2) . . . . ? C85 Yb3 O21 Si6 92.9(2) . . . . ? Si5 Yb3 O21 Si6 -79.2(3) . . . . ? Al5 Yb3 O21 Si6 89.8(2) . . . . ? Al6 Yb3 O21 Si6 -168.2(3) . . . . ? O22 Yb3 O21 Al6 173.9(2) . . . . ? O17 Yb3 O21 Al6 -64.6(15) . . . . ? O18 Yb3 O21 Al6 90.6(2) . . . . ? C103 Yb3 O21 Al6 2.75(17) . . . . ? C85 Yb3 O21 Al6 -98.9(2) . . . . ? Si6 Yb3 O21 Al6 168.2(3) . . . . ? Si5 Yb3 O21 Al6 89.0(2) . . . . ? Al5 Yb3 O21 Al6 -102.05(17) . . . . ? O21 Si6 O22 C91 -173.3(4) . . . . ? O23 Si6 O22 C91 69.1(5) . . . . ? O24 Si6 O22 C91 -50.4(5) . . . . ? Yb3 Si6 O22 C91 179.4(5) . . . . ? O21 Si6 O22 Yb3 7.3(2) . . . . ? O23 Si6 O22 Yb3 -110.31(19) . . . . ? O24 Si6 O22 Yb3 130.27(19) . . . . ? O17 Yb3 O22 C91 0.7(4) . . . . ? O18 Yb3 O22 C91 -62.3(4) . . . . ? O21 Yb3 O22 C91 175.2(4) . . . . ? C103 Yb3 O22 C91 -173.2(4) . . . . ? C85 Yb3 O22 C91 72.5(4) . . . . ? Si6 Yb3 O22 C91 -179.4(5) . . . . ? Si5 Yb3 O22 C91 -32.2(4) . . . . ? Al5 Yb3 O22 C91 35.3(4) . . . . ? Al6 Yb3 O22 C91 178.6(4) . . . . ? O17 Yb3 O22 Si6 -179.95(15) . . . . ? O18 Yb3 O22 Si6 117.11(18) . . . . ? O21 Yb3 O22 Si6 -5.44(15) . . . . ? C103 Yb3 O22 Si6 6.2(3) . . . . ? C85 Yb3 O22 Si6 -108.1(2) . . . . ? Si5 Yb3 O22 Si6 147.19(13) . . . . ? Al5 Yb3 O22 Si6 -145.27(14) . . . . ? Al6 Yb3 O22 Si6 -2.06(16) . . . . ? Si2 O7 C23 C26 -44.0(7) . . . . ? Si2 O7 C23 C25 78.2(6) . . . . ? Si2 O7 C23 C24 -163.2(4) . . . . ? O21 Si6 O23 C95 102.8(5) . . . . ? O24 Si6 O23 C95 -29.6(5) . . . . ? O22 Si6 O23 C95 -151.1(5) . . . . ? Yb3 Si6 O23 C95 157.4(4) . . . . ? O21 Si6 O24 C99 16.7(6) . . . . ? O23 Si6 O24 C99 147.7(5) . . . . ? O22 Si6 O24 C99 -94.9(5) . . . . ? Yb3 Si6 O24 C99 -41.2(6) . . . . ? O28 Si7 O25 Al7 44.5(7) . . . . ? O27 Si7 O25 Al7 -84.3(6) . . . . ? O26 Si7 O25 Al7 155.8(6) . . . . ? Yb4 Si7 O25 Al7 149.1(7) . . . . ? O28 Si7 O25 Yb4 -104.6(2) . . . . ? O27 Si7 O25 Yb4 126.6(2) . . . . ? O26 Si7 O25 Yb4 6.7(2) . . . . ? C125 Al7 O25 Si7 -27.5(7) . . . . ? C123 Al7 O25 Si7 100.4(6) . . . . ? C121 Al7 O25 Si7 -145.0(6) . . . . ? Yb4 Al7 O25 Si7 -149.2(7) . . . . ? C125 Al7 O25 Yb4 121.7(2) . . . . ? C123 Al7 O25 Yb4 -110.3(2) . . . . ? C121 Al7 O25 Yb4 4.2(2) . . . . ? O31 Yb4 O25 Si7 78.5(2) . . . . ? O26 Yb4 O25 Si7 -5.28(16) . . . . ? O29 Yb4 O25 Si7 -131.7(17) . . . . ? C139 Yb4 O25 Si7 -93.2(2) . . . . ? C121 Yb4 O25 Si7 164.5(2) . . . . ? Si8 Yb4 O25 Si7 78.2(3) . . . . ? Al8 Yb4 O25 Si7 -89.2(2) . . . . ? Al7 Yb4 O25 Si7 167.8(3) . . . . ? O31 Yb4 O25 Al7 -89.33(19) . . . . ? O26 Yb4 O25 Al7 -173.1(2) . . . . ? O29 Yb4 O25 Al7 60.5(18) . . . . ? C139 Yb4 O25 Al7 99.0(2) . . . . ? C121 Yb4 O25 Al7 -3.33(18) . . . . ? Si8 Yb4 O25 Al7 -89.6(2) . . . . ? Si7 Yb4 O25 Al7 -167.8(3) . . . . ? Al8 Yb4 O25 Al7 102.94(17) . . . . ? O25 Si7 O26 C109 174.7(4) . . . . ? O28 Si7 O26 C109 -67.4(5) . . . . ? O27 Si7 O26 C109 51.7(5) . . . . ? Yb4 Si7 O26 C109 -178.5(5) . . . . ? O25 Si7 O26 Yb4 -6.8(2) . . . . ? O28 Si7 O26 Yb4 111.09(19) . . . . ? O27 Si7 O26 Yb4 -129.76(19) . . . . ? O31 Yb4 O26 C109 62.3(4) . . . . ? O29 Yb4 O26 C109 -0.5(4) . . . . ? O25 Yb4 O26 C109 -176.4(4) . . . . ? C139 Yb4 O26 C109 -72.8(4) . . . . ? C121 Yb4 O26 C109 170.4(4) . . . . ? Si8 Yb4 O26 C109 32.0(4) . . . . ? Si7 Yb4 O26 C109 178.6(5) . . . . ? Al8 Yb4 O26 C109 -35.3(4) . . . . ? Al7 Yb4 O26 C109 179.8(4) . . . . ? O31 Yb4 O26 Si7 -116.25(18) . . . . ? O29 Yb4 O26 Si7 -179.05(15) . . . . ? O25 Yb4 O26 Si7 5.05(15) . . . . ? C139 Yb4 O26 Si7 108.6(2) . . . . ? C121 Yb4 O26 Si7 -8.1(3) . . . . ? Si8 Yb4 O26 Si7 -146.52(13) . . . . ? Al8 Yb4 O26 Si7 146.10(14) . . . . ? Al7 Yb4 O26 Si7 1.28(17) . . . . ? Si2 O8 C27 C29 175.4(5) . . . . ? Si2 O8 C27 C30 -66.2(7) . . . . ? Si2 O8 C27 C28 55.7(7) . . . . ? O25 Si7 O27 C117 -17.5(6) . . . . ? O28 Si7 O27 C117 -148.6(5) . . . . ? O26 Si7 O27 C117 94.1(5) . . . . ? Yb4 Si7 O27 C117 40.3(6) . . . . ? O25 Si7 O28 C113 -103.3(5) . . . . ? O27 Si7 O28 C113 29.2(5) . . . . ? O26 Si7 O28 C113 150.5(5) . . . . ? Yb4 Si7 O28 C113 -158.0(4) . . . . ? O30 Si8 O29 Al8 26.3(6) . . . . ? O32 Si8 O29 Al8 -102.3(6) . . . . ? O31 Si8 O29 Al8 137.7(5) . . . . ? Yb4 Si8 O29 Al8 134.1(6) . . . . ? O30 Si8 O29 Yb4 -107.8(2) . . . . ? O32 Si8 O29 Yb4 123.6(2) . . . . ? O31 Si8 O29 Yb4 3.6(2) . . . . ? C141 Al8 O29 Si8 99.8(6) . . . . ? C143 Al8 O29 Si8 -29.9(6) . . . . ? C139 Al8 O29 Si8 -143.9(6) . . . . ? Yb4 Al8 O29 Si8 -134.4(6) . . . . ? C141 Al8 O29 Yb4 -125.7(3) . . . . ? C143 Al8 O29 Yb4 104.5(3) . . . . ? C139 Al8 O29 Yb4 -9.5(3) . . . . ? O31 Yb4 O29 Si8 -2.84(17) . . . . ? O26 Yb4 O29 Si8 81.7(2) . . . . ? O25 Yb4 O29 Si8 -153.9(16) . . . . ? C139 Yb4 O29 Si8 166.8(3) . . . . ? C121 Yb4 O29 Si8 -91.3(2) . . . . ? Si7 Yb4 O29 Si8 80.6(3) . . . . ? Al8 Yb4 O29 Si8 159.3(3) . . . . ? Al7 Yb4 O29 Si8 -98.8(2) . . . . ? O31 Yb4 O29 Al8 -162.1(2) . . . . ? O26 Yb4 O29 Al8 -77.5(2) . . . . ? O25 Yb4 O29 Al8 46.8(18) . . . . ? C139 Yb4 O29 Al8 7.5(2) . . . . ? C121 Yb4 O29 Al8 109.4(2) . . . . ? Si8 Yb4 O29 Al8 -159.3(3) . . . . ? Si7 Yb4 O29 Al8 -78.6(3) . . . . ? Al7 Yb4 O29 Al8 101.90(19) . . . . ? O29 Si8 O30 C135 -94.2(6) . . . . ? O32 Si8 O30 C135 38.5(6) . . . . ? O31 Si8 O30 C135 159.6(5) . . . . ? Yb4 Si8 O30 C135 -148.8(5) . . . . ? O5 Al2 C31 C32 -177.0(3) . . . . ? C35 Al2 C31 C32 -56.9(4) . . . . ? C33 Al2 C31 C32 62.9(4) . . . . ? Yb1 Al2 C31 C32 179.6(4) . . . . ? O5 Al2 C31 Yb1 3.4(2) . . . . ? C35 Al2 C31 Yb1 123.5(2) . . . . ? C33 Al2 C31 Yb1 -116.7(2) . . . . ? O6 Yb1 C31 C32 168.6(19) . . . . ? O2 Yb1 C31 C32 58(2) . . . . ? O1 Yb1 C31 C32 -5(2) . . . . ? C13 Yb1 C31 C32 -79(2) . . . . ? Si1 Yb1 C31 C32 27(2) . . . . ? Si2 Yb1 C31 C32 171.9(19) . . . . ? Al1 Yb1 C31 C32 -39(2) . . . . ? O6 Yb1 C31 Al2 -13.4(3) . . . . ? O2 Yb1 C31 Al2 -124.14(18) . . . . ? O1 Yb1 C31 Al2 173.38(16) . . . . ? O5 Yb1 C31 Al2 -2.65(15) . . . . ? C13 Yb1 C31 Al2 98.5(2) . . . . ? Si1 Yb1 C31 Al2 -155.45(14) . . . . ? Si2 Yb1 C31 Al2 -10.10(18) . . . . ? Al1 Yb1 C31 Al2 138.81(13) . . . . ? O29 Si8 O31 C127 175.6(5) . . . . ? O30 Si8 O31 C127 -66.8(5) . . . . ? O32 Si8 O31 C127 51.9(5) . . . . ? Yb4 Si8 O31 C127 179.2(5) . . . . ? O29 Si8 O31 Yb4 -3.6(2) . . . . ? O30 Si8 O31 Yb4 114.0(2) . . . . ? O32 Si8 O31 Yb4 -127.3(2) . . . . ? O26 Yb4 O31 C127 63.4(4) . . . . ? O29 Yb4 O31 C127 -176.5(5) . . . . ? O25 Yb4 O31 C127 1.0(5) . . . . ? C139 Yb4 O31 C127 170.0(4) . . . . ? C121 Yb4 O31 C127 -71.6(4) . . . . ? Si8 Yb4 O31 C127 -179.2(6) . . . . ? Si7 Yb4 O31 C127 33.0(5) . . . . ? Al8 Yb4 O31 C127 173.7(4) . . . . ? Al7 Yb4 O31 C127 -36.5(5) . . . . ? O26 Yb4 O31 Si8 -117.36(18) . . . . ? O29 Yb4 O31 Si8 2.72(16) . . . . ? O25 Yb4 O31 Si8 -179.78(15) . . . . ? C139 Yb4 O31 Si8 -10.8(3) . . . . ? C121 Yb4 O31 Si8 107.6(2) . . . . ? Si7 Yb4 O31 Si8 -147.78(14) . . . . ? Al8 Yb4 O31 Si8 -7.09(18) . . . . ? Al7 Yb4 O31 Si8 142.65(14) . . . . ? O29 Si8 O32 C131 -23.9(7) . . . . ? O30 Si8 O32 C131 -154.9(6) . . . . ? O31 Si8 O32 C131 87.9(6) . . . . ? Yb4 Si8 O32 C131 33.8(7) . . . . ? O5 Al2 C33 C34 -51.8(5) . . . . ? C35 Al2 C33 C34 178.4(5) . . . . ? C31 Al2 C33 C34 59.5(5) . . . . ? Yb1 Al2 C33 C34 1.3(5) . . . . ? O5 Al2 C35 C36 68.6(5) . . . . ? C33 Al2 C35 C36 -161.1(5) . . . . ? C31 Al2 C35 C36 -43.8(5) . . . . ? Yb1 Al2 C35 C36 15.7(6) . . . . ? Si3 O10 C37 C38 -82.4(6) . . . . ? Yb2 O10 C37 C38 99.3(5) . . . . ? Si3 O10 C37 C39 158.6(4) . . . . ? Yb2 O10 C37 C39 -19.7(6) . . . . ? Si3 O10 C37 C40 38.6(7) . . . . ? Yb2 O10 C37 C40 -139.7(4) . . . . ? Si3 O12 C41 C43 44.2(7) . . . . ? Si3 O12 C41 C42 163.7(4) . . . . ? Si3 O12 C41 C44 -77.8(6) . . . . ? Si3 O11 C45 C48 -56.3(7) . . . . ? Si3 O11 C45 C46 -176.5(5) . . . . ? Si3 O11 C45 C47 65.6(6) . . . . ? O9 Al3 C49 C50 175.1(4) . . . . ? C53 Al3 C49 C50 54.9(4) . . . . ? C51 Al3 C49 C50 -64.6(4) . . . . ? Yb2 Al3 C49 C50 178.5(5) . . . . ? O9 Al3 C49 Yb2 -3.5(2) . . . . ? C53 Al3 C49 Yb2 -123.7(2) . . . . ? C51 Al3 C49 Yb2 116.9(2) . . . . ? O10 Yb2 C49 C50 -160.2(19) . . . . ? O14 Yb2 C49 C50 -48(2) . . . . ? O13 Yb2 C49 C50 14(2) . . . . ? O9 Yb2 C49 C50 -171(2) . . . . ? C67 Yb2 C49 C50 90(2) . . . . ? Si3 Yb2 C49 C50 -163(2) . . . . ? Si4 Yb2 C49 C50 -17(2) . . . . ? Al4 Yb2 C49 C50 49(2) . . . . ? Al3 Yb2 C49 C50 -173(2) . . . . ? O10 Yb2 C49 Al3 13.0(3) . . . . ? O14 Yb2 C49 Al3 125.13(18) . . . . ? O13 Yb2 C49 Al3 -172.73(16) . . . . ? O9 Yb2 C49 Al3 2.65(16) . . . . ? C67 Yb2 C49 Al3 -96.7(2) . . . . ? Si3 Yb2 C49 Al3 9.83(19) . . . . ? Si4 Yb2 C49 Al3 156.33(14) . . . . ? Al4 Yb2 C49 Al3 -137.70(14) . . . . ? O9 Al3 C51 C52 50.9(5) . . . . ? C53 Al3 C51 C52 -179.8(5) . . . . ? C49 Al3 C51 C52 -60.6(5) . . . . ? Yb2 Al3 C51 C52 -2.5(6) . . . . ? O9 Al3 C53 C54 -65.0(5) . . . . ? C51 Al3 C53 C54 165.1(5) . . . . ? C49 Al3 C53 C54 47.7(6) . . . . ? Yb2 Al3 C53 C54 -11.9(6) . . . . ? Si4 O14 C55 C56 -81.0(6) . . . . ? Yb2 O14 C55 C56 96.8(5) . . . . ? Si4 O14 C55 C57 40.5(7) . . . . ? Yb2 O14 C55 C57 -141.8(4) . . . . ? Si4 O14 C55 C58 160.2(4) . . . . ? Yb2 O14 C55 C58 -22.0(6) . . . . ? Si4 O15 C59 C61 -85.4(8) . . . . ? Si4 O15 C59 C62 156.0(5) . . . . ? Si4 O15 C59 C60 35.8(9) . . . . ? Si4 O16 C63 C65 -41.6(9) . . . . ? Si4 O16 C63 C66 80.1(7) . . . . ? Si4 O16 C63 C64 -161.2(6) . . . . ? O13 Al4 C67 C68 -176.4(5) . . . . ? C69 Al4 C67 C68 -60.1(6) . . . . ? C71 Al4 C67 C68 64.6(6) . . . . ? Yb2 Al4 C67 C68 177.4(6) . . . . ? O13 Al4 C67 Yb2 6.2(2) . . . . ? C69 Al4 C67 Yb2 122.5(3) . . . . ? C71 Al4 C67 Yb2 -112.8(3) . . . . ? O10 Yb2 C67 C68 -49(3) . . . . ? O14 Yb2 C67 C68 -158(3) . . . . ? O13 Yb2 C67 C68 -171(3) . . . . ? O9 Yb2 C67 C68 12(3) . . . . ? C49 Yb2 C67 C68 87(3) . . . . ? Si3 Yb2 C67 C68 -19(3) . . . . ? Si4 Yb2 C67 C68 -164(3) . . . . ? Al4 Yb2 C67 C68 -166(3) . . . . ? Al3 Yb2 C67 C68 46(3) . . . . ? O10 Yb2 C67 Al4 116.9(2) . . . . ? O14 Yb2 C67 Al4 8.6(3) . . . . ? O13 Yb2 C67 Al4 -4.79(18) . . . . ? O9 Yb2 C67 Al4 178.20(18) . . . . ? C49 Yb2 C67 Al4 -106.9(2) . . . . ? Si3 Yb2 C67 Al4 147.37(17) . . . . ? Si4 Yb2 C67 Al4 2.2(2) . . . . ? Al3 Yb2 C67 Al4 -147.54(16) . . . . ? O13 Al4 C69 C70 62.0(6) . . . . ? C71 Al4 C69 C70 -170.3(6) . . . . ? C67 Al4 C69 C70 -48.7(6) . . . . ? Yb2 Al4 C69 C70 10.7(7) . . . . ? O13 Al4 C71 C72 127.4(6) . . . . ? C69 Al4 C71 C72 1.0(7) . . . . ? C67 Al4 C71 C72 -120.7(6) . . . . ? Yb2 Al4 C71 C72 -179.9(6) . . . . ? Si5 O18 C73 C74 81.7(6) . . . . ? Yb3 O18 C73 C74 -94.4(6) . . . . ? Si5 O18 C73 C76 -160.3(4) . . . . ? Yb3 O18 C73 C76 23.6(7) . . . . ? Si5 O18 C73 C75 -40.7(7) . . . . ? Yb3 O18 C73 C75 143.3(4) . . . . ? Si5 O19 C77 C80 -83.0(7) . . . . ? Si5 O19 C77 C78 38.1(9) . . . . ? Si5 O19 C77 C79 157.0(5) . . . . ? Si5 O20 C81 C83 85.3(8) . . . . ? Si5 O20 C81 C84 -37.1(9) . . . . ? Si5 O20 C81 C82 -156.1(5) . . . . ? O17 Al5 C85 C86 175.6(5) . . . . ? C87 Al5 C85 C86 59.3(6) . . . . ? C89 Al5 C85 C86 -65.3(5) . . . . ? Yb3 Al5 C85 C86 -176.3(6) . . . . ? O17 Al5 C85 Yb3 -8.1(2) . . . . ? C87 Al5 C85 Yb3 -124.3(3) . . . . ? C89 Al5 C85 Yb3 111.1(2) . . . . ? O22 Yb3 C85 C86 45(3) . . . . ? O17 Yb3 C85 C86 167(3) . . . . ? O18 Yb3 C85 C86 153(3) . . . . ? O21 Yb3 C85 C86 -17(3) . . . . ? C103 Yb3 C85 C86 -91(3) . . . . ? Si6 Yb3 C85 C86 14(3) . . . . ? Si5 Yb3 C85 C86 160(3) . . . . ? Al5 Yb3 C85 C86 160(3) . . . . ? Al6 Yb3 C85 C86 -51(3) . . . . ? O22 Yb3 C85 Al5 -115.4(2) . . . . ? O17 Yb3 C85 Al5 6.28(18) . . . . ? O18 Yb3 C85 Al5 -7.8(4) . . . . ? O21 Yb3 C85 Al5 -176.97(18) . . . . ? C103 Yb3 C85 Al5 108.2(2) . . . . ? Si6 Yb3 C85 Al5 -146.05(17) . . . . ? Si5 Yb3 C85 Al5 -0.4(2) . . . . ? Al6 Yb3 C85 Al5 148.75(16) . . . . ? O17 Al5 C87 C88 -63.0(6) . . . . ? C89 Al5 C87 C88 168.8(6) . . . . ? C85 Al5 C87 C88 47.9(7) . . . . ? Yb3 Al5 C87 C88 -12.8(7) . . . . ? O17 Al5 C89 C90 -129.9(5) . . . . ? C87 Al5 C89 C90 -3.6(7) . . . . ? C85 Al5 C89 C90 118.8(6) . . . . ? Yb3 Al5 C89 C90 177.8(5) . . . . ? Si6 O22 C91 C94 -38.6(7) . . . . ? Yb3 O22 C91 C94 140.6(4) . . . . ? Si6 O22 C91 C92 82.5(6) . . . . ? Yb3 O22 C91 C92 -98.3(5) . . . . ? Si6 O22 C91 C93 -158.7(4) . . . . ? Yb3 O22 C91 C93 20.5(6) . . . . ? Si6 O23 C95 C97 -163.1(4) . . . . ? Si6 O23 C95 C96 78.6(6) . . . . ? Si6 O23 C95 C98 -43.6(7) . . . . ? Si6 O24 C99 C101 -65.6(7) . . . . ? Si6 O24 C99 C100 175.9(5) . . . . ? Si6 O24 C99 C102 56.3(7) . . . . ? O21 Al6 C103 C104 -176.3(4) . . . . ? C105 Al6 C103 C104 -56.7(4) . . . . ? C107 Al6 C103 C104 63.6(4) . . . . ? Yb3 Al6 C103 C104 -179.4(5) . . . . ? O21 Al6 C103 Yb3 3.1(2) . . . . ? C105 Al6 C103 Yb3 122.7(2) . . . . ? C107 Al6 C103 Yb3 -117.0(2) . . . . ? O22 Yb3 C103 C104 164(2) . . . . ? O17 Yb3 C103 C104 -11(2) . . . . ? O18 Yb3 C103 C104 52(2) . . . . ? O21 Yb3 C103 C104 175(2) . . . . ? C85 Yb3 C103 C104 -86(2) . . . . ? Si6 Yb3 C103 C104 167(2) . . . . ? Si5 Yb3 C103 C104 20(2) . . . . ? Al5 Yb3 C103 C104 -45(2) . . . . ? Al6 Yb3 C103 C104 177(2) . . . . ? O22 Yb3 C103 Al6 -13.1(3) . . . . ? O17 Yb3 C103 Al6 172.34(16) . . . . ? O18 Yb3 C103 Al6 -124.97(18) . . . . ? O21 Yb3 C103 Al6 -2.39(15) . . . . ? C85 Yb3 C103 Al6 96.7(2) . . . . ? Si6 Yb3 C103 Al6 -9.80(18) . . . . ? Si5 Yb3 C103 Al6 -156.55(13) . . . . ? Al5 Yb3 C103 Al6 137.47(13) . . . . ? O21 Al6 C105 C106 69.6(5) . . . . ? C107 Al6 C105 C106 -160.2(5) . . . . ? C103 Al6 C105 C106 -42.7(6) . . . . ? Yb3 Al6 C105 C106 16.6(6) . . . . ? O21 Al6 C107 C108 -53.1(5) . . . . ? C105 Al6 C107 C108 177.4(5) . . . . ? C103 Al6 C107 C108 58.4(5) . . . . ? Yb3 Al6 C107 C108 0.4(6) . . . . ? Si7 O26 C109 C111 -83.7(6) . . . . ? Yb4 O26 C109 C111 98.2(5) . . . . ? Si7 O26 C109 C110 38.0(7) . . . . ? Yb4 O26 C109 C110 -140.2(4) . . . . ? Si7 O26 C109 C112 158.2(4) . . . . ? Yb4 O26 C109 C112 -19.9(6) . . . . ? Si7 O28 C113 C115 163.9(4) . . . . ? Si7 O28 C113 C116 -77.6(6) . . . . ? Si7 O28 C113 C114 44.7(7) . . . . ? Si7 O27 C117 C120 -56.3(7) . . . . ? Si7 O27 C117 C118 65.7(6) . . . . ? Si7 O27 C117 C119 -176.5(5) . . . . ? O25 Al7 C121 C122 176.3(4) . . . . ? C125 Al7 C121 C122 55.8(4) . . . . ? C123 Al7 C121 C122 -63.9(4) . . . . ? Yb4 Al7 C121 C122 -180.0(5) . . . . ? O25 Al7 C121 Yb4 -3.8(2) . . . . ? C125 Al7 C121 Yb4 -124.2(2) . . . . ? C123 Al7 C121 Yb4 116.0(2) . . . . ? O31 Yb4 C121 C122 -55(2) . . . . ? O26 Yb4 C121 C122 -165(2) . . . . ? O29 Yb4 C121 C122 7(2) . . . . ? O25 Yb4 C121 C122 -177(2) . . . . ? C139 Yb4 C121 C122 82(2) . . . . ? Si8 Yb4 C121 C122 -24(2) . . . . ? Si7 Yb4 C121 C122 -169(2) . . . . ? Al8 Yb4 C121 C122 42(2) . . . . ? O31 Yb4 C121 Al7 124.77(18) . . . . ? O26 Yb4 C121 Al7 15.1(3) . . . . ? O29 Yb4 C121 Al7 -173.02(16) . . . . ? O25 Yb4 C121 Al7 2.90(16) . . . . ? C139 Yb4 C121 Al7 -97.3(2) . . . . ? Si8 Yb4 C121 Al7 155.81(14) . . . . ? Si7 Yb4 C121 Al7 10.74(19) . . . . ? Al8 Yb4 C121 Al7 -138.24(13) . . . . ? O25 Al7 C123 C124 50.5(5) . . . . ? C125 Al7 C123 C124 -179.9(5) . . . . ? C121 Al7 C123 C124 -60.7(5) . . . . ? Yb4 Al7 C123 C124 -2.4(6) . . . . ? O25 Al7 C125 C126 -66.6(5) . . . . ? C123 Al7 C125 C126 163.6(5) . . . . ? C121 Al7 C125 C126 46.0(5) . . . . ? Yb4 Al7 C125 C126 -13.6(6) . . . . ? Si8 O31 C127 C130 39.2(7) . . . . ? Yb4 O31 C127 C130 -141.8(4) . . . . ? Si8 O31 C127 C128 159.5(4) . . . . ? Yb4 O31 C127 C128 -21.5(6) . . . . ? Si8 O31 C127 C129 -82.8(6) . . . . ? Yb4 O31 C127 C129 96.2(5) . . . . ? Si8 O32 C131 C133 86.0(8) . . . . ? Si8 O32 C131 C132 -36.4(9) . . . . ? Si8 O32 C131 C134 -156.1(5) . . . . ? Si8 O30 C135 C138 -84.3(7) . . . . ? Si8 O30 C135 C137 37.6(9) . . . . ? Si8 O30 C135 C136 157.7(5) . . . . ? O29 Al8 C139 C140 -175.7(5) . . . . ? C141 Al8 C139 C140 -59.8(6) . . . . ? C143 Al8 C139 C140 65.6(6) . . . . ? Yb4 Al8 C139 C140 175.8(6) . . . . ? O29 Al8 C139 Yb4 8.5(2) . . . . ? C141 Al8 C139 Yb4 124.4(3) . . . . ? C143 Al8 C139 Yb4 -110.2(2) . . . . ? O31 Yb4 C139 C140 -152(3) . . . . ? O26 Yb4 C139 C140 -44(3) . . . . ? O29 Yb4 C139 C140 -165(3) . . . . ? O25 Yb4 C139 C140 18(3) . . . . ? C121 Yb4 C139 C140 93(3) . . . . ? Si8 Yb4 C139 C140 -158(3) . . . . ? Si7 Yb4 C139 C140 -13(3) . . . . ? Al8 Yb4 C139 C140 -158(3) . . . . ? Al7 Yb4 C139 C140 53(3) . . . . ? O31 Yb4 C139 Al8 5.9(3) . . . . ? O26 Yb4 C139 Al8 114.5(2) . . . . ? O29 Yb4 C139 Al8 -6.59(18) . . . . ? O25 Yb4 C139 Al8 176.27(17) . . . . ? C121 Yb4 C139 Al8 -108.7(2) . . . . ? Si8 Yb4 C139 Al8 0.1(2) . . . . ? Si7 Yb4 C139 Al8 145.24(16) . . . . ? Al7 Yb4 C139 Al8 -149.34(15) . . . . ? O29 Al8 C141 C142 62.2(6) . . . . ? C143 Al8 C141 C142 -168.9(5) . . . . ? C139 Al8 C141 C142 -48.1(6) . . . . ? Yb4 Al8 C141 C142 12.1(7) . . . . ? O29 Al8 C143 C144 132.9(6) . . . . ? C141 Al8 C143 C144 5.8(7) . . . . ? C139 Al8 C143 C144 -116.8(6) . . . . ? Yb4 Al8 C143 C144 -175.1(5) . . . . ? data_Compound2b _database_code_depnum_ccdc_archive 'CCDC 764149' #TrackingRef 'Compound2b.cif' #data_om55abs _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C36 H84 Al2 O8 Si2 Sm' _chemical_formula_sum 'C36 H84 Al2 O8 Si2 Sm' _chemical_formula_weight 905.53 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' Al Al 0.0645 0.0514 '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' Sm Sm -0.1638 3.4418 '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 _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6518(10) _cell_length_b 14.4834(12) _cell_length_c 15.4372(12) _cell_angle_alpha 107.012(6) _cell_angle_beta 91.657(6) _cell_angle_gamma 90.249(7) _cell_volume 2489.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description bloc _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 1.302 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.5710 _exptl_absorpt_correction_T_max 0.8690 _exptl_absorpt_process_details ; Stoe & Cie (2002). X-AREA and X-RED32. Stoe & Cie, Darmstadt, Germany ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45946 _diffrn_reflns_av_R_equivalents 0.0814 _diffrn_reflns_av_sigmaI/netI 0.0632 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 29.21 _reflns_number_total 13376 _reflns_number_gt 10855 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-AREA _computing_cell_refinement X-AREA _computing_data_reduction X-AREA _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.1172P] 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 13376 _refine_ls_number_parameters 470 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0667 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.0834 _refine_ls_wR_factor_gt 0.0784 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.244995(15) 0.773271(12) 0.257338(12) 0.02763(5) Uani 1 d . . . Si1 Si 0.32501(8) 0.77816(6) 0.05760(6) 0.03267(19) Uani 1 d . . . Si2 Si 0.25649(7) 0.62705(6) 0.38285(6) 0.02628(17) Uani 1 d . . . Al1 Al 0.35263(9) 0.97873(7) 0.23363(7) 0.0367(2) Uani 1 d . . . Al2 Al 0.00102(8) 0.69663(7) 0.32581(7) 0.0361(2) Uani 1 d . . . O1 O 0.31784(19) 0.86295(14) 0.15094(14) 0.0310(5) Uani 1 d . . . O2 O 0.26717(19) 0.68911(15) 0.09049(14) 0.0325(5) Uani 1 d . . . O3 O 0.4547(2) 0.74527(16) 0.03007(16) 0.0398(5) Uani 1 d . . . O4 O 0.2594(2) 0.7927(2) -0.02958(17) 0.0482(6) Uani 1 d . . . O5 O 0.15076(17) 0.68576(14) 0.35675(14) 0.0278(4) Uani 1 d . . . O6 O 0.36006(17) 0.66887(14) 0.33171(14) 0.0286(4) Uani 1 d . . . O7 O 0.24971(19) 0.51286(14) 0.33592(15) 0.0336(5) Uani 1 d . . . O8 O 0.28495(19) 0.64737(16) 0.48917(15) 0.0350(5) Uani 1 d . . . C1 C 0.2340(4) 0.5893(2) 0.0402(2) 0.0474(9) Uani 1 d . . . C2 C 0.3246(5) 0.5438(3) -0.0246(4) 0.090(2) Uani 1 d . . . H2A H 0.3323 0.5791 -0.0695 0.135 Uiso 1 calc R . . H2B H 0.3029 0.4764 -0.0555 0.135 Uiso 1 calc R . . H2C H 0.3979 0.5459 0.0087 0.135 Uiso 1 calc R . . C3 C 0.1188(5) 0.5928(4) -0.0093(4) 0.0943(19) Uani 1 d . . . H3A H 0.0619 0.6246 0.0348 0.141 Uiso 1 calc R . . H3B H 0.0925 0.5269 -0.0411 0.141 Uiso 1 calc R . . H3C H 0.1284 0.6291 -0.0532 0.141 Uiso 1 calc R . . C4 C 0.2177(4) 0.5380(3) 0.1113(3) 0.0599(12) Uani 1 d . . . H4A H 0.2893 0.5416 0.1471 0.090 Uiso 1 calc R . . H4B H 0.1971 0.4702 0.0817 0.090 Uiso 1 calc R . . H4C H 0.1563 0.5689 0.1513 0.090 Uiso 1 calc R . . C5 C 0.5339(3) 0.7665(3) -0.0318(3) 0.0463(9) Uani 1 d . . . C6 C 0.6507(4) 0.7364(4) -0.0040(4) 0.0834(16) Uani 1 d . . . H6A H 0.6647 0.7662 0.0612 0.125 Uiso 1 calc R . . H6B H 0.7104 0.7575 -0.0377 0.125 Uiso 1 calc R . . H6C H 0.6523 0.6660 -0.0175 0.125 Uiso 1 calc R . . C7 C 0.5367(5) 0.8739(3) -0.0197(4) 0.0828(18) Uani 1 d . . . H7A H 0.4616 0.8940 -0.0374 0.124 Uiso 1 calc R . . H7B H 0.5956 0.8887 -0.0579 0.124 Uiso 1 calc R . . H7C H 0.5546 0.9086 0.0439 0.124 Uiso 1 calc R . . C8 C 0.5006(5) 0.7100(5) -0.1275(3) 0.095(2) Uani 1 d . . . H8A H 0.4975 0.6410 -0.1325 0.143 Uiso 1 calc R . . H8B H 0.5576 0.7215 -0.1688 0.143 Uiso 1 calc R . . H8C H 0.4250 0.7306 -0.1437 0.143 Uiso 1 calc R . . C9 C 0.1631(4) 0.8470(4) -0.0506(3) 0.0620(12) Uani 1 d . . . C10 C 0.2101(5) 0.9418(5) -0.0553(5) 0.107(2) Uani 1 d . . . H10A H 0.2455 0.9770 0.0035 0.161 Uiso 1 calc R . . H10B H 0.1476 0.9800 -0.0705 0.161 Uiso 1 calc R . . 10C H 0.2679 0.9304 -0.1020 0.161 Uiso 1 calc R . . C11 C 0.1165(6) 0.7839(5) -0.1427(4) 0.114(3) Uani 1 d . . . H11A H 0.1703 0.7859 -0.1897 0.171 Uiso 1 calc R . . H11B H 0.0418 0.8081 -0.1564 0.171 Uiso 1 calc R . . H11C H 0.1075 0.7172 -0.1408 0.171 Uiso 1 calc R . . C12 C 0.0741(4) 0.8619(4) 0.0200(4) 0.0770(15) Uani 1 d . . . H12A H 0.0485 0.7991 0.0249 0.116 Uiso 1 calc R . . H12B H 0.0085 0.8956 0.0029 0.116 Uiso 1 calc R . . H12C H 0.1071 0.9006 0.0785 0.116 Uiso 1 calc R . . C13 C 0.2426(4) 1.0784(3) 0.2220(3) 0.0603(11) Uani 1 d . . . H13A H 0.2763 1.1425 0.2544 0.072 Uiso 1 calc R . . H13B H 0.2348 1.0750 0.1571 0.072 Uiso 1 calc R . . C14 C 0.1228(4) 1.0729(4) 0.2572(4) 0.0754(15) Uani 1 d . . . H14A H 0.0844 1.0130 0.2212 0.113 Uiso 1 calc R . . H14B H 0.0782 1.1284 0.2520 0.113 Uiso 1 calc R . . H14C H 0.1286 1.0737 0.3208 0.113 Uiso 1 calc R . . C15 C 0.5157(4) 1.0159(3) 0.2306(3) 0.0543(10) Uani 1 d . . . H15A H 0.5296 1.0219 0.1695 0.065 Uiso 1 calc R . . H15B H 0.5275 1.0809 0.2742 0.065 Uiso 1 calc R . . C16 C 0.6065(4) 0.9500(3) 0.2516(4) 0.0648(12) Uani 1 d . . . H16A H 0.5951 0.9436 0.3122 0.097 Uiso 1 calc R . . H16B H 0.6829 0.9777 0.2494 0.097 Uiso 1 calc R . . H16C H 0.6000 0.8863 0.2067 0.097 Uiso 1 calc R . . C17 C 0.3262(3) 0.9541(2) 0.3564(2) 0.0376(7) Uani 1 d . . . H17A H 0.2442 0.9400 0.3625 0.045 Uiso 1 calc R . . H17B H 0.3723 0.8989 0.3624 0.045 Uiso 1 calc R . . C18 C 0.3652(4) 1.0488(3) 0.4293(3) 0.0598(11) Uani 1 d . . . H18A H 0.4472 1.0602 0.4238 0.090 Uiso 1 calc R . . H18B H 0.3515 1.0428 0.4898 0.090 Uiso 1 calc R . . H18C H 0.3214 1.1031 0.4204 0.090 Uiso 1 calc R . . C19 C 0.4837(3) 0.6493(2) 0.3258(2) 0.0370(7) Uani 1 d . . . C20 C 0.5197(9) 0.6737(10) 0.2425(7) 0.071(3) Uani 0.706(19) d P A 1 H20A H 0.4779 0.6319 0.1893 0.107 Uiso 0.706(19) calc PR A 1 H20B H 0.6024 0.6636 0.2351 0.107 Uiso 0.706(19) calc PR A 1 H20C H 0.5023 0.7413 0.2485 0.107 Uiso 0.706(19) calc PR A 1 C21 C 0.5075(7) 0.5469(6) 0.3234(10) 0.071(3) Uani 0.706(19) d P A 1 H21A H 0.4779 0.5346 0.3778 0.107 Uiso 0.706(19) calc PR A 1 H21B H 0.5905 0.5362 0.3213 0.107 Uiso 0.706(19) calc PR A 1 H21C H 0.4696 0.5028 0.2694 0.107 Uiso 0.706(19) calc PR A 1 C22 C 0.5424(5) 0.7191(7) 0.4095(5) 0.057(2) Uani 0.706(19) d P A 1 H22A H 0.5386 0.7850 0.4046 0.086 Uiso 0.706(19) calc PR A 1 H22B H 0.6229 0.7011 0.4135 0.086 Uiso 0.706(19) calc PR A 1 H22C H 0.5033 0.7159 0.4639 0.086 Uiso 0.706(19) calc PR A 1 C20A C 0.5342(14) 0.650(3) 0.4147(13) 0.085(11) Uani 0.294(19) d P A 2 H20D H 0.4957 0.6978 0.4629 0.127 Uiso 0.294(19) calc PR A 2 H20E H 0.6163 0.6656 0.4172 0.127 Uiso 0.294(19) calc PR A 2 H20F H 0.5241 0.5856 0.4231 0.127 Uiso 0.294(19) calc PR A 2 C21A C 0.4949(14) 0.5498(18) 0.258(3) 0.092(11) Uani 0.294(19) d P A 2 H21D H 0.4509 0.5024 0.2777 0.139 Uiso 0.294(19) calc PR A 2 H21E H 0.5759 0.5316 0.2534 0.139 Uiso 0.294(19) calc PR A 2 H21F H 0.4650 0.5514 0.1981 0.139 Uiso 0.294(19) calc PR A 2 C22A C 0.535(2) 0.722(3) 0.290(3) 0.109(15) Uani 0.294(19) d P A 2 H22D H 0.4855 0.7315 0.2414 0.164 Uiso 0.294(19) calc PR A 2 H22E H 0.6106 0.6995 0.2660 0.164 Uiso 0.294(19) calc PR A 2 H22F H 0.5447 0.7825 0.3386 0.164 Uiso 0.294(19) calc PR A 2 C23 C 0.2104(3) 0.4304(2) 0.3625(3) 0.0475(9) Uani 1 d . . . C24 C 0.1705(4) 0.3566(3) 0.2751(4) 0.0723(14) Uani 1 d . . . H24A H 0.1072 0.3831 0.2471 0.108 Uiso 1 calc R . . H24B H 0.1443 0.2978 0.2882 0.108 Uiso 1 calc R . . H24C H 0.2344 0.3411 0.2335 0.108 Uiso 1 calc R . . C25 C 0.3115(5) 0.3935(4) 0.4047(5) 0.0919(19) Uani 1 d . . . H25A H 0.3797 0.3943 0.3693 0.138 Uiso 1 calc R . . H25B H 0.2953 0.3272 0.4055 0.138 Uiso 1 calc R . . H25C H 0.3252 0.4348 0.4669 0.138 Uiso 1 calc R . . C26 C 0.1131(4) 0.4590(3) 0.4274(3) 0.0674(13) Uani 1 d . . . H26A H 0.1411 0.5066 0.4833 0.101 Uiso 1 calc R . . H26B H 0.0838 0.4017 0.4416 0.101 Uiso 1 calc R . . H26C H 0.0512 0.4871 0.3993 0.101 Uiso 1 calc R . . C27 C 0.2684(3) 0.7282(3) 0.5692(2) 0.0392(8) Uani 1 d . . . C28 C 0.2896(4) 0.8226(3) 0.5484(3) 0.0496(9) Uani 1 d . . . H28A H 0.3600 0.8181 0.5143 0.074 Uiso 1 calc R . . H28B H 0.2979 0.8750 0.6052 0.074 Uiso 1 calc R . . H28C H 0.2245 0.8357 0.5122 0.074 Uiso 1 calc R . . C29 C 0.3543(4) 0.7148(3) 0.6398(3) 0.0583(11) Uani 1 d . . . H29A H 0.3418 0.6515 0.6491 0.087 Uiso 1 calc R . . H29B H 0.3443 0.7656 0.6970 0.087 Uiso 1 calc R . . H29C H 0.4323 0.7188 0.6190 0.087 Uiso 1 calc R . . C30 C 0.1459(4) 0.7222(3) 0.5989(3) 0.0562(11) Uani 1 d . . . H30A H 0.0920 0.7302 0.5518 0.084 Uiso 1 calc R . . H30B H 0.1341 0.7734 0.6555 0.084 Uiso 1 calc R . . H30C H 0.1327 0.6591 0.6086 0.084 Uiso 1 calc R . . C31 C 0.0076(3) 0.7807(3) 0.2397(3) 0.0501(10) Uani 1 d . . . H31A H 0.0454 0.8435 0.2704 0.060 Uiso 1 calc R . . H31B H 0.0511 0.7480 0.1853 0.060 Uiso 1 calc R . . C32 C -0.1182(4) 0.7956(5) 0.2128(4) 0.0900(19) Uani 1 d . . . H32A H -0.1498 0.7349 0.1724 0.135 Uiso 1 calc R . . H32B H -0.1210 0.8456 0.1817 0.135 Uiso 1 calc R . . H32C H -0.1637 0.8157 0.2675 0.135 Uiso 1 calc R . . C33 C -0.0617(4) 0.5675(3) 0.2549(3) 0.0591(11) Uani 1 d . . . H33A H -0.0782 0.5691 0.1921 0.071 Uiso 1 calc R . . H33B H -0.0006 0.5194 0.2521 0.071 Uiso 1 calc R . . C34 C -0.1675(4) 0.5320(4) 0.2884(4) 0.0762(15) Uani 1 d . . . H34A H -0.1487 0.5161 0.3447 0.114 Uiso 1 calc R . . H34B H -0.1974 0.4741 0.2425 0.114 Uiso 1 calc R . . H34C H -0.2257 0.5824 0.3000 0.114 Uiso 1 calc R . . C35 C -0.0881(3) 0.7684(3) 0.4304(3) 0.0484(9) Uani 1 d . . . H35A H -0.1703 0.7651 0.4114 0.058 Uiso 1 calc R . . H35B H -0.0800 0.7360 0.4784 0.058 Uiso 1 calc R . . C36 C -0.0528(4) 0.8745(3) 0.4705(3) 0.0691(13) Uani 1 d . . . H36A H 0.0285 0.8789 0.4895 0.104 Uiso 1 calc R . . H36B H -0.0994 0.9042 0.5230 0.104 Uiso 1 calc R . . H36C H -0.0648 0.9085 0.4247 0.104 Uiso 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 Sm1 0.03035(8) 0.02800(8) 0.02499(8) 0.00837(5) 0.00223(5) -0.00053(5) Si1 0.0402(5) 0.0337(4) 0.0238(4) 0.0077(3) 0.0027(4) 0.0070(4) Si2 0.0245(4) 0.0275(4) 0.0267(4) 0.0079(3) 0.0006(3) -0.0033(3) Al1 0.0474(6) 0.0249(4) 0.0372(6) 0.0076(4) 0.0068(4) 0.0020(4) Al2 0.0236(5) 0.0439(6) 0.0386(6) 0.0086(4) 0.0012(4) -0.0001(4) O1 0.0389(12) 0.0275(10) 0.0269(11) 0.0080(8) 0.0046(9) 0.0054(9) O2 0.0393(12) 0.0293(11) 0.0243(11) 0.0005(8) 0.0019(9) -0.0017(9) O3 0.0397(13) 0.0418(13) 0.0400(13) 0.0142(10) 0.0102(10) 0.0091(10) O4 0.0488(15) 0.0653(17) 0.0313(13) 0.0152(12) 0.0015(11) 0.0202(13) O5 0.0228(10) 0.0311(11) 0.0290(11) 0.0081(8) 0.0013(8) -0.0025(8) O6 0.0208(10) 0.0321(11) 0.0345(12) 0.0119(9) 0.0017(8) -0.0008(8) O7 0.0347(12) 0.0259(10) 0.0399(13) 0.0088(9) 0.0054(10) -0.0028(9) O8 0.0385(13) 0.0371(12) 0.0295(12) 0.0101(9) -0.0030(10) -0.0029(10) C1 0.062(3) 0.0339(18) 0.0356(19) -0.0060(14) 0.0021(17) -0.0099(16) C2 0.131(5) 0.041(2) 0.081(4) -0.015(2) 0.058(4) -0.009(3) C3 0.098(4) 0.074(3) 0.093(4) 0.002(3) -0.048(3) -0.029(3) C4 0.079(3) 0.036(2) 0.057(3) 0.0014(18) 0.010(2) -0.0159(19) C5 0.047(2) 0.050(2) 0.042(2) 0.0121(16) 0.0165(17) 0.0114(16) C6 0.051(3) 0.112(4) 0.100(4) 0.050(4) 0.024(3) 0.020(3) C7 0.101(4) 0.063(3) 0.099(4) 0.042(3) 0.053(3) 0.014(3) C8 0.082(4) 0.142(5) 0.043(3) -0.003(3) 0.027(3) -0.013(3) C9 0.060(3) 0.092(3) 0.043(2) 0.032(2) 0.0051(19) 0.037(2) C10 0.101(5) 0.118(5) 0.140(6) 0.093(5) 0.031(4) 0.053(4) C11 0.112(5) 0.175(7) 0.045(3) 0.017(4) -0.027(3) 0.060(5) C12 0.056(3) 0.110(4) 0.072(3) 0.037(3) 0.012(2) 0.035(3) C13 0.079(3) 0.041(2) 0.065(3) 0.0202(19) 0.010(2) 0.017(2) C14 0.078(3) 0.069(3) 0.082(4) 0.027(3) 0.005(3) 0.037(3) C15 0.060(3) 0.043(2) 0.056(3) 0.0092(18) 0.011(2) -0.0130(18) C16 0.053(3) 0.059(3) 0.078(3) 0.013(2) 0.007(2) -0.004(2) C17 0.0422(19) 0.0323(16) 0.0329(17) 0.0009(13) 0.0012(14) -0.0014(14) C18 0.075(3) 0.046(2) 0.044(2) -0.0075(17) 0.000(2) -0.009(2) C19 0.0213(15) 0.0418(18) 0.049(2) 0.0153(15) 0.0073(14) 0.0023(13) C20 0.030(4) 0.128(10) 0.067(6) 0.046(5) 0.013(4) -0.001(5) C21 0.030(3) 0.042(4) 0.145(11) 0.032(5) 0.016(5) 0.006(3) C22 0.026(3) 0.071(5) 0.069(5) 0.014(4) -0.008(3) -0.003(3) C20A 0.025(8) 0.17(3) 0.066(11) 0.044(15) -0.006(7) 0.026(12) C21A 0.021(7) 0.075(13) 0.14(2) -0.036(15) 0.001(11) 0.017(7) C22A 0.031(10) 0.15(3) 0.21(4) 0.14(3) 0.015(19) 0.004(15) C23 0.046(2) 0.0321(17) 0.069(3) 0.0216(17) 0.0052(19) -0.0049(15) C24 0.080(3) 0.032(2) 0.093(4) 0.000(2) 0.004(3) -0.012(2) C25 0.073(4) 0.083(4) 0.149(6) 0.082(4) -0.018(4) -0.003(3) C26 0.072(3) 0.056(3) 0.078(3) 0.024(2) 0.026(3) -0.019(2) C27 0.045(2) 0.0450(19) 0.0235(16) 0.0048(13) -0.0029(14) -0.0065(15) C28 0.061(3) 0.042(2) 0.039(2) 0.0003(15) -0.0017(18) -0.0073(17) C29 0.062(3) 0.074(3) 0.037(2) 0.0145(19) -0.0131(19) -0.008(2) C30 0.053(2) 0.076(3) 0.035(2) 0.0080(19) 0.0068(17) -0.008(2) C31 0.033(2) 0.072(3) 0.050(2) 0.026(2) 0.0015(17) 0.0122(18) C32 0.044(3) 0.155(6) 0.095(4) 0.074(4) 0.002(3) 0.029(3) C33 0.044(2) 0.058(3) 0.060(3) -0.005(2) -0.0017(19) -0.0087(19) C34 0.055(3) 0.067(3) 0.095(4) 0.006(3) 0.006(3) -0.019(2) C35 0.0353(19) 0.054(2) 0.053(2) 0.0099(18) 0.0109(17) 0.0052(16) C36 0.067(3) 0.060(3) 0.067(3) -0.003(2) 0.017(2) 0.007(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 Sm1 O6 2.519(2) . ? Sm1 O5 2.528(2) . ? Sm1 O2 2.528(2) . ? Sm1 O1 2.535(2) . ? Sm1 C17 2.765(3) . ? Sm1 C31 2.777(4) . ? Sm1 Si2 3.2628(9) . ? Sm1 Si1 3.2673(9) . ? Sm1 Al1 3.3457(10) . ? Sm1 Al2 3.3561(10) . ? Si1 O4 1.596(3) . ? Si1 O1 1.601(2) . ? Si1 O3 1.617(2) . ? Si1 O2 1.665(2) . ? Si2 O7 1.600(2) . ? Si2 O8 1.605(2) . ? Si2 O5 1.607(2) . ? Si2 O6 1.666(2) . ? Al1 O1 1.821(2) . ? Al1 C15 1.978(4) . ? Al1 C13 1.979(4) . ? Al1 C17 2.060(4) . ? Al2 O5 1.815(2) . ? Al2 C35 1.972(4) . ? Al2 C33 1.994(4) . ? Al2 C31 2.051(4) . ? O2 C1 1.470(4) . ? O3 C5 1.442(4) . ? O4 C9 1.456(4) . ? O6 C19 1.470(4) . ? O7 C23 1.448(4) . ? O8 C27 1.450(4) . ? C1 C2 1.494(6) . ? C1 C4 1.511(6) . ? C1 C3 1.533(7) . ? C5 C8 1.503(6) . ? C5 C7 1.512(6) . ? C5 C6 1.519(6) . ? C9 C12 1.497(6) . ? C9 C10 1.498(8) . ? C9 C11 1.530(7) . ? C13 C14 1.523(7) . ? C15 C16 1.518(6) . ? C17 C18 1.554(5) . ? C19 C22A 1.45(2) . ? C19 C20A 1.477(18) . ? C19 C20 1.499(11) . ? C19 C21 1.501(7) . ? C19 C21A 1.524(18) . ? C19 C22 1.528(7) . ? C23 C25 1.504(6) . ? C23 C26 1.512(6) . ? C23 C24 1.515(6) . ? C27 C29 1.513(5) . ? C27 C28 1.513(5) . ? C27 C30 1.522(5) . ? C31 C32 1.545(6) . ? C33 C34 1.497(6) . ? C35 C36 1.529(6) . ? 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 O6 Sm1 O5 58.91(6) . . ? O6 Sm1 O2 102.68(7) . . ? O5 Sm1 O2 120.02(7) . . ? O6 Sm1 O1 126.98(7) . . ? O5 Sm1 O1 173.79(7) . . ? O2 Sm1 O1 58.60(7) . . ? O6 Sm1 C17 100.23(9) . . ? O5 Sm1 C17 111.80(9) . . ? O2 Sm1 C17 128.04(8) . . ? O1 Sm1 C17 70.30(9) . . ? O6 Sm1 C31 127.48(9) . . ? O5 Sm1 C31 69.73(9) . . ? O2 Sm1 C31 93.09(10) . . ? O1 Sm1 C31 104.10(10) . . ? C17 Sm1 C31 108.47(12) . . ? O6 Sm1 Si2 30.14(5) . . ? O5 Sm1 Si2 28.83(5) . . ? O2 Sm1 Si2 113.44(5) . . ? O1 Sm1 Si2 156.91(5) . . ? C17 Sm1 Si2 109.73(8) . . ? C31 Sm1 Si2 97.77(8) . . ? O6 Sm1 Si1 116.64(5) . . ? O5 Sm1 Si1 150.02(5) . . ? O2 Sm1 Si1 30.08(5) . . ? O1 Sm1 Si1 28.64(5) . . ? C17 Sm1 Si1 98.17(7) . . ? C31 Sm1 Si1 101.88(8) . . ? Si2 Sm1 Si1 138.48(2) . . ? O6 Sm1 Al1 121.76(5) . . ? O5 Sm1 Al1 148.72(5) . . ? O2 Sm1 Al1 91.01(5) . . ? O1 Sm1 Al1 32.52(5) . . ? C17 Sm1 Al1 37.92(7) . . ? C31 Sm1 Al1 107.44(9) . . ? Si2 Sm1 Al1 143.86(3) . . ? Si1 Sm1 Al1 60.94(2) . . ? O6 Sm1 Al2 90.26(5) . . ? O5 Sm1 Al2 32.20(5) . . ? O2 Sm1 Al2 109.25(5) . . ? O1 Sm1 Al2 141.60(5) . . ? C17 Sm1 Al2 116.64(7) . . ? C31 Sm1 Al2 37.60(8) . . ? Si2 Sm1 Al2 60.26(2) . . ? Si1 Sm1 Al2 131.65(3) . . ? Al1 Sm1 Al2 137.81(3) . . ? O4 Si1 O1 117.72(13) . . ? O4 Si1 O3 108.02(13) . . ? O1 Si1 O3 113.74(13) . . ? O4 Si1 O2 112.05(14) . . ? O1 Si1 O2 98.68(11) . . ? O3 Si1 O2 105.80(12) . . ? O4 Si1 Sm1 134.21(10) . . ? O1 Si1 Sm1 49.36(8) . . ? O3 Si1 Sm1 117.16(9) . . ? O2 Si1 Sm1 49.56(7) . . ? O7 Si2 O8 108.91(12) . . ? O7 Si2 O5 114.51(12) . . ? O8 Si2 O5 115.99(12) . . ? O7 Si2 O6 106.26(11) . . ? O8 Si2 O6 111.78(12) . . ? O5 Si2 O6 98.61(11) . . ? O7 Si2 Sm1 119.67(9) . . ? O8 Si2 Sm1 130.91(9) . . ? O5 Si2 Sm1 49.31(7) . . ? O6 Si2 Sm1 49.40(7) . . ? O1 Al1 C15 112.03(14) . . ? O1 Al1 C13 110.77(17) . . ? C15 Al1 C13 114.16(19) . . ? O1 Al1 C17 103.75(12) . . ? C15 Al1 C17 108.15(17) . . ? C13 Al1 C17 107.29(17) . . ? O1 Al1 Sm1 48.43(7) . . ? C15 Al1 Sm1 128.24(13) . . ? C13 Al1 Sm1 117.60(14) . . ? C17 Al1 Sm1 55.58(9) . . ? O5 Al2 C35 112.17(15) . . ? O5 Al2 C33 109.57(15) . . ? C35 Al2 C33 116.28(17) . . ? O5 Al2 C31 103.48(13) . . ? C35 Al2 C31 106.80(17) . . ? C33 Al2 C31 107.6(2) . . ? O5 Al2 Sm1 47.91(7) . . ? C35 Al2 Sm1 125.88(12) . . ? C33 Al2 Sm1 117.83(13) . . ? C31 Al2 Sm1 55.71(11) . . ? Si1 O1 Al1 156.97(14) . . ? Si1 O1 Sm1 102.00(10) . . ? Al1 O1 Sm1 99.04(9) . . ? C1 O2 Si1 131.9(2) . . ? C1 O2 Sm1 127.68(19) . . ? Si1 O2 Sm1 100.36(9) . . ? C5 O3 Si1 133.7(2) . . ? C9 O4 Si1 138.6(2) . . ? Si2 O5 Al2 152.28(13) . . ? Si2 O5 Sm1 101.86(9) . . ? Al2 O5 Sm1 99.90(9) . . ? C19 O6 Si2 131.56(19) . . ? C19 O6 Sm1 127.92(17) . . ? Si2 O6 Sm1 100.46(9) . . ? C23 O7 Si2 135.3(2) . . ? C27 O8 Si2 134.6(2) . . ? O2 C1 C2 110.4(3) . . ? O2 C1 C4 105.6(3) . . ? C2 C1 C4 112.1(4) . . ? O2 C1 C3 107.6(3) . . ? C2 C1 C3 111.5(4) . . ? C4 C1 C3 109.4(4) . . ? O3 C5 C8 109.9(3) . . ? O3 C5 C7 109.8(3) . . ? C8 C5 C7 111.7(4) . . ? O3 C5 C6 105.2(3) . . ? C8 C5 C6 111.2(4) . . ? C7 C5 C6 108.9(4) . . ? O4 C9 C12 110.9(3) . . ? O4 C9 C10 107.2(4) . . ? C12 C9 C10 110.9(4) . . ? O4 C9 C11 104.0(4) . . ? C12 C9 C11 111.3(5) . . ? C10 C9 C11 112.4(5) . . ? C14 C13 Al1 116.9(3) . . ? C16 C15 Al1 117.9(3) . . ? C18 C17 Al1 105.4(2) . . ? C18 C17 Sm1 168.1(3) . . ? Al1 C17 Sm1 86.50(11) . . ? C22A C19 O6 106.9(11) . . ? C22A C19 C20A 112.9(16) . . ? O6 C19 C20A 111.0(7) . . ? C22A C19 C20 34.0(18) . . ? O6 C19 C20 105.2(5) . . ? C20A C19 C20 138.3(10) . . ? C22A C19 C21 136.7(14) . . ? O6 C19 C21 111.0(3) . . ? C20A C19 C21 71.7(13) . . ? C20 C19 C21 113.6(6) . . ? C22A C19 C21A 109.5(18) . . ? O6 C19 C21A 106.0(7) . . ? C20A C19 C21A 110.2(14) . . ? C20 C19 C21A 77.8(16) . . ? C21 C19 C21A 40.0(13) . . ? C22A C19 C22 76.9(18) . . ? O6 C19 C22 107.0(3) . . ? C20A C19 C22 40.3(13) . . ? C20 C19 C22 109.5(5) . . ? C21 C19 C22 110.2(5) . . ? C21A C19 C22 142.6(10) . . ? O7 C23 C25 107.6(3) . . ? O7 C23 C26 110.3(3) . . ? C25 C23 C26 111.8(4) . . ? O7 C23 C24 105.2(3) . . ? C25 C23 C24 110.6(4) . . ? C26 C23 C24 111.1(4) . . ? O8 C27 C29 105.5(3) . . ? O8 C27 C28 110.3(3) . . ? C29 C27 C28 111.2(3) . . ? O8 C27 C30 107.8(3) . . ? C29 C27 C30 111.0(3) . . ? C28 C27 C30 110.8(3) . . ? C32 C31 Al2 106.2(3) . . ? C32 C31 Sm1 166.9(3) . . ? Al2 C31 Sm1 86.69(13) . . ? C34 C33 Al2 117.4(3) . . ? C36 C35 Al2 114.7(3) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.21 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.454 _refine_diff_density_min -1.505 _refine_diff_density_rms 0.089 data_Compound2c _database_code_depnum_ccdc_archive 'CCDC 764150' #TrackingRef 'Compound2c.cif' #data_hms88 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H72 Al2 O8 Si2 Yb' _chemical_formula_sum 'C30 H72 Al2 O8 Si2 Yb' _chemical_formula_weight 844.06 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' Al Al 0.0645 0.0514 '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' Yb Yb -0.3850 5.5486 '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' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8023(8) _cell_length_b 10.2195(8) _cell_length_c 23.429(5) _cell_angle_alpha 98.697(3) _cell_angle_beta 91.808(3) _cell_angle_gamma 109.5680(10) _cell_volume 2177.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15748 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 30.46 _exptl_crystal_description 'melted irregular prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 2.280 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3415 _exptl_absorpt_correction_T_max 0.6843 _exptl_absorpt_process_details ; SADABS version 2008/1, G.M Sheldrick, University of G\"ttingen, Germany, 2008. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-AXS SMART 2K CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean '48 \um' _diffrn_reflns_number 35952 _diffrn_reflns_av_R_equivalents 0.0444 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 0.88 _diffrn_reflns_theta_max 30.46 _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 30.46 _diffrn_measured_fraction_theta_full 0.961 _reflns_number_total 12736 _reflns_number_gt 11741 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_cell_refinement ; Bruker (2008). SAINT, version 6.45A, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_data_reduction ; Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, Wisconsin, USA. ; _computing_structure_solution ; Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122. ; _computing_structure_refinement ; Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122. ; _computing_molecular_graphics ; Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, Germany. ; _computing_publication_material ; Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, Wisconsin, USA. ; _refine_special_details ; Refinement of F^2^ against ALL reflections except for five reflections which were evidently shadowed. 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. All methyl groups were refined as rigid pyramidal groups (AFIX 137) rotating around the C-C bond vector with U~iso~ of H set to be 1.5 times that of the parent carbon atom. The largest positive residual density (8.99 e/\%A^3^) is located 0.88 \%A from atom HYb1. The largest negative residual density (-4.18 e/\%A^3^) is located 0.79 \%A from atom Yb1. Comments on checkCIF alerts: A Alerts PLAT 390 pertain to calculations of M-C-H angles of the refined coordinated methyl groups. checkCIF assumes the Yb atom to be M in this geometry, in addition to the true Al atoms. . This is however a bona fide structural feature of the coordinated methyl groups. Crystal specimen was twinned - 179.4 degrees around reciprocal axes -0.983 1.000 -0.03. This together with poor peak profiles account for high residual peaks in the final difference Fourier map. ; _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^)+(0.1181P)^2^+18.8668P] 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 12736 _refine_ls_number_parameters 412 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0761 _refine_ls_R_factor_gt 0.0717 _refine_ls_wR_factor_ref 0.2116 _refine_ls_wR_factor_gt 0.2082 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 8.992 _refine_diff_density_min -4.184 _refine_diff_density_rms 0.297 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 Yb1 Yb -0.17033(3) 0.13374(3) -0.253715(11) 0.01880(10) Uani 1 1 d . . . Si1 Si 0.08392(19) 0.27225(18) -0.15425(8) 0.0195(3) Uani 1 1 d . . . Al1 Al -0.2656(2) 0.2323(2) -0.13000(9) 0.0217(4) Uani 1 1 d . . . O1 O -0.0874(5) 0.2451(5) -0.1537(2) 0.0211(8) Uani 1 1 d . . . C1 C -0.4062(8) 0.1143(8) -0.2005(3) 0.0284(13) Uani 1 1 d . . . H1A H -0.5063 0.1016 -0.1915 0.043 Uiso 1 1 calc R . . H1B H -0.3947 0.0220 -0.2097 0.043 Uiso 1 1 calc R . . H1C H -0.3845 0.1631 -0.2338 0.043 Uiso 1 1 calc R . . Si2 Si -0.32567(19) -0.14330(18) -0.34347(8) 0.0200(3) Uani 1 1 d . . . Al2 Al -0.2773(2) 0.1755(2) -0.37838(9) 0.0235(4) Uani 1 1 d . . . O2 O 0.0868(5) 0.2334(5) -0.2262(2) 0.0209(8) Uani 1 1 d . . . C2 C -0.3114(8) 0.1199(8) -0.0672(3) 0.0277(13) Uani 1 1 d . . . H2A H -0.2476 0.1718 -0.0321 0.042 Uiso 1 1 calc R . . H2B H -0.2964 0.0299 -0.0790 0.042 Uiso 1 1 calc R . . H2C H -0.4129 0.1021 -0.0591 0.042 Uiso 1 1 calc R . . O3 O 0.1392(5) 0.1590(5) -0.1285(2) 0.0242(9) Uani 1 1 d . . . C3 C -0.2859(9) 0.4213(8) -0.1180(4) 0.0319(15) Uani 1 1 d . . . H3A H -0.2511 0.4686 -0.0780 0.048 Uiso 1 1 calc R . . H3B H -0.3884 0.4108 -0.1253 0.048 Uiso 1 1 calc R . . H3C H -0.2283 0.4778 -0.1449 0.048 Uiso 1 1 calc R . . O4 O 0.1926(5) 0.4261(5) -0.1257(2) 0.0263(10) Uani 1 1 d . . . C4 C 0.2076(7) 0.2222(7) -0.2606(3) 0.0223(11) Uani 1 1 d . . . O5 O -0.2753(5) 0.0184(5) -0.3513(2) 0.0221(8) Uani 1 1 d . . . C5 C 0.2114(8) 0.0736(7) -0.2632(3) 0.0285(13) Uani 1 1 d . . . H5A H 0.1161 0.0048 -0.2787 0.043 Uiso 1 1 calc R . . H5B H 0.2350 0.0596 -0.2241 0.043 Uiso 1 1 calc R . . H5C H 0.2854 0.0608 -0.2884 0.043 Uiso 1 1 calc R . . O6 O -0.2365(5) -0.1198(5) -0.27858(19) 0.0206(8) Uani 1 1 d . . . C6 C 0.1691(9) 0.2483(9) -0.3202(3) 0.0312(14) Uani 1 1 d . . . H6A H 0.1603 0.3419 -0.3167 0.047 Uiso 1 1 calc R . . H6B H 0.0766 0.1764 -0.3369 0.047 Uiso 1 1 calc R . . H6C H 0.2458 0.2436 -0.3454 0.047 Uiso 1 1 calc R . . O7 O -0.4955(5) -0.2107(5) -0.3341(2) 0.0244(9) Uani 1 1 d . . . C7 C 0.3517(7) 0.3341(8) -0.2340(4) 0.0303(14) Uani 1 1 d . . . H7A H 0.3420 0.4274 -0.2291 0.045 Uiso 1 1 calc R . . H7B H 0.4282 0.3317 -0.2596 0.045 Uiso 1 1 calc R . . H7C H 0.3773 0.3148 -0.1961 0.045 Uiso 1 1 calc R . . O8 O -0.2829(6) -0.2500(5) -0.3915(2) 0.0262(9) Uani 1 1 d . . . C8 C 0.1950(7) 0.1527(8) -0.0715(3) 0.0256(12) Uani 1 1 d . . . C9 C 0.0938(11) 0.1842(11) -0.0274(4) 0.0415(19) Uani 1 1 d . . . H9A H 0.0913 0.2791 -0.0279 0.062 Uiso 1 1 calc R . . H9B H 0.1295 0.1786 0.0114 0.062 Uiso 1 1 calc R . . H9C H -0.0043 0.1150 -0.0374 0.062 Uiso 1 1 calc R . . C10 C 0.3486(9) 0.2553(10) -0.0579(4) 0.0394(18) Uani 1 1 d . . . H10A H 0.3485 0.3518 -0.0555 0.059 Uiso 1 1 calc R . . H10B H 0.4084 0.2362 -0.0886 0.059 Uiso 1 1 calc R . . H10C H 0.3888 0.2445 -0.0208 0.059 Uiso 1 1 calc R . . C11 C 0.1906(11) 0.0002(9) -0.0748(4) 0.0388(18) Uani 1 1 d . . . H11A H 0.0902 -0.0643 -0.0845 0.058 Uiso 1 1 calc R . . H11B H 0.2273 -0.0118 -0.0373 0.058 Uiso 1 1 calc R . . H11C H 0.2514 -0.0206 -0.1048 0.058 Uiso 1 1 calc R . . C12 C 0.1891(8) 0.5680(7) -0.1164(3) 0.0284(13) Uani 1 1 d . . . C13 C 0.1055(10) 0.5855(9) -0.0638(4) 0.0384(17) Uani 1 1 d . . . H13A H 0.0087 0.5128 -0.0699 0.058 Uiso 1 1 calc R . . H13B H 0.0958 0.6789 -0.0584 0.058 Uiso 1 1 calc R . . H13C H 0.1581 0.5762 -0.0292 0.058 Uiso 1 1 calc R . . C14 C 0.3485(10) 0.6651(9) -0.1044(5) 0.048(2) Uani 1 1 d . . . H14A H 0.3997 0.6549 -0.1391 0.072 Uiso 1 1 calc R . . H14B H 0.3945 0.6393 -0.0722 0.072 Uiso 1 1 calc R . . H14C H 0.3530 0.7631 -0.0941 0.072 Uiso 1 1 calc R . . C15 C 0.1174(11) 0.5935(9) -0.1694(4) 0.0379(17) Uani 1 1 d . . . H15A H 0.0155 0.5315 -0.1754 0.057 Uiso 1 1 calc R . . H15B H 0.1678 0.5735 -0.2034 0.057 Uiso 1 1 calc R . . H15C H 0.1225 0.6920 -0.1640 0.057 Uiso 1 1 calc R . . C16 C -0.1858(9) 0.3334(8) -0.3086(3) 0.0311(14) Uani 1 1 d . . . H16A H -0.0889 0.3338 -0.2967 0.047 Uiso 1 1 calc R . . H16B H -0.2471 0.3173 -0.2763 0.047 Uiso 1 1 calc R . . H16C H -0.1777 0.4245 -0.3194 0.047 Uiso 1 1 calc R . . C17 C -0.1461(10) 0.2127(10) -0.4412(4) 0.0360(17) Uani 1 1 d . . . H17A H -0.1932 0.1478 -0.4770 0.054 Uiso 1 1 calc R . . H17B H -0.0553 0.1986 -0.4302 0.054 Uiso 1 1 calc R . . H17C H -0.1249 0.3101 -0.4473 0.054 Uiso 1 1 calc R . . C18 C -0.4765(10) 0.1717(10) -0.3960(4) 0.0404(18) Uani 1 1 d . . . H18A H -0.5164 0.1118 -0.4336 0.061 Uiso 1 1 calc R . . H18B H -0.4749 0.2676 -0.3973 0.061 Uiso 1 1 calc R . . H18C H -0.5374 0.1337 -0.3658 0.061 Uiso 1 1 calc R . . C19 C -0.2258(8) -0.2232(7) -0.2429(3) 0.0258(13) Uani 1 1 d . . . C20 C -0.1673(16) -0.1406(11) -0.1835(4) 0.056(3) Uani 1 1 d . . . H20A H -0.2411 -0.1064 -0.1659 0.084 Uiso 1 1 calc R . . H20B H -0.0801 -0.0602 -0.1863 0.084 Uiso 1 1 calc R . . H20C H -0.1425 -0.2012 -0.1594 0.084 Uiso 1 1 calc R . . C21 C -0.1110(14) -0.2840(12) -0.2669(5) 0.052(3) Uani 1 1 d . . . H21A H -0.0162 -0.2084 -0.2629 0.079 Uiso 1 1 calc R . . H21B H -0.1388 -0.3253 -0.3079 0.079 Uiso 1 1 calc R . . H21C H -0.1050 -0.3569 -0.2452 0.079 Uiso 1 1 calc R . . C22 C -0.3717(13) -0.3333(17) -0.2434(7) 0.087(6) Uani 1 1 d . . . H22A H -0.4451 -0.2881 -0.2376 0.131 Uiso 1 1 calc R . . H22B H -0.3703 -0.3869 -0.2122 0.131 Uiso 1 1 calc R . . H22C H -0.3954 -0.3973 -0.2808 0.131 Uiso 1 1 calc R . . C23 C -0.6257(8) -0.2993(8) -0.3714(3) 0.0280(13) Uani 1 1 d . . . C24 C -0.6157(10) -0.4457(9) -0.3915(4) 0.0384(17) Uani 1 1 d . . . H24A H -0.5347 -0.4372 -0.4158 0.058 Uiso 1 1 calc R . . H24B H -0.7066 -0.5074 -0.4139 0.058 Uiso 1 1 calc R . . H24C H -0.5996 -0.4860 -0.3576 0.058 Uiso 1 1 calc R . . C25 C -0.6408(12) -0.2300(12) -0.4227(5) 0.053(3) Uani 1 1 d . . . H25A H -0.5576 -0.2224 -0.4458 0.079 Uiso 1 1 calc R . . H25B H -0.6437 -0.1356 -0.4089 0.079 Uiso 1 1 calc R . . H25C H -0.7308 -0.2870 -0.4468 0.079 Uiso 1 1 calc R . . C26 C -0.7506(9) -0.3099(11) -0.3339(5) 0.046(2) Uani 1 1 d . . . H26A H -0.7539 -0.2155 -0.3205 0.070 Uiso 1 1 calc R . . H26B H -0.7365 -0.3523 -0.3003 0.070 Uiso 1 1 calc R . . H26C H -0.8421 -0.3689 -0.3565 0.070 Uiso 1 1 calc R . . C27 C -0.1810(8) -0.2404(7) -0.4352(3) 0.0267(13) Uani 1 1 d . . . C28 C -0.0366(9) -0.1283(9) -0.4129(4) 0.0338(15) Uani 1 1 d . . . H28A H -0.0008 -0.1484 -0.3768 0.051 Uiso 1 1 calc R . . H28B H -0.0486 -0.0360 -0.4054 0.051 Uiso 1 1 calc R . . H28C H 0.0334 -0.1277 -0.4419 0.051 Uiso 1 1 calc R . . C29 C -0.1655(10) -0.3851(9) -0.4483(4) 0.0376(17) Uani 1 1 d . . . H29A H -0.1258 -0.4059 -0.4132 0.056 Uiso 1 1 calc R . . H29B H -0.0998 -0.3859 -0.4789 0.056 Uiso 1 1 calc R . . H29C H -0.2611 -0.4567 -0.4612 0.056 Uiso 1 1 calc R . . C30 C -0.2471(10) -0.2074(10) -0.4888(3) 0.0366(17) Uani 1 1 d . . . H30A H -0.2632 -0.1174 -0.4789 0.055 Uiso 1 1 calc R . . H30B H -0.3400 -0.2825 -0.5025 0.055 Uiso 1 1 calc R . . H30C H -0.1805 -0.2012 -0.5194 0.055 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 Yb1 0.01823(14) 0.01500(13) 0.01766(14) -0.00041(8) -0.00330(8) 0.00038(9) Si1 0.0181(7) 0.0145(7) 0.0212(8) 0.0001(6) -0.0029(6) 0.0012(6) Al1 0.0203(8) 0.0213(9) 0.0204(8) -0.0001(7) -0.0017(7) 0.0049(7) O1 0.0185(19) 0.019(2) 0.022(2) 0.0014(16) -0.0006(16) 0.0027(16) C1 0.024(3) 0.034(4) 0.023(3) -0.003(3) -0.004(2) 0.008(3) Si2 0.0209(7) 0.0155(7) 0.0183(7) -0.0010(6) -0.0041(6) 0.0014(6) Al2 0.0267(9) 0.0236(9) 0.0210(9) 0.0049(7) 0.0000(7) 0.0093(8) O2 0.022(2) 0.0181(19) 0.020(2) 0.0014(16) 0.0014(16) 0.0041(17) C2 0.027(3) 0.030(3) 0.025(3) 0.007(3) 0.003(2) 0.007(3) O3 0.025(2) 0.021(2) 0.025(2) 0.0035(17) -0.0040(18) 0.0052(18) C3 0.030(3) 0.027(3) 0.038(4) 0.003(3) 0.002(3) 0.011(3) O4 0.023(2) 0.016(2) 0.033(3) -0.0030(18) -0.0081(19) 0.0013(17) C4 0.018(3) 0.018(3) 0.025(3) -0.001(2) -0.002(2) 0.000(2) O5 0.026(2) 0.020(2) 0.019(2) 0.0044(16) -0.0015(16) 0.0068(18) C5 0.025(3) 0.018(3) 0.036(4) -0.001(3) -0.001(3) 0.002(2) O6 0.022(2) 0.0168(19) 0.0178(19) 0.0031(15) -0.0039(16) 0.0004(16) C6 0.033(4) 0.034(4) 0.025(3) 0.006(3) 0.004(3) 0.009(3) O7 0.022(2) 0.022(2) 0.022(2) 0.0001(17) -0.0034(17) 0.0009(18) C7 0.016(3) 0.025(3) 0.039(4) 0.000(3) -0.002(2) -0.005(2) O8 0.028(2) 0.021(2) 0.024(2) -0.0032(17) -0.0001(18) 0.0040(19) C8 0.022(3) 0.030(3) 0.023(3) 0.005(2) -0.003(2) 0.007(3) C9 0.042(4) 0.058(6) 0.031(4) 0.014(4) 0.010(3) 0.023(4) C10 0.025(3) 0.047(5) 0.040(4) 0.010(4) -0.010(3) 0.005(3) C11 0.048(5) 0.035(4) 0.036(4) 0.011(3) -0.006(3) 0.016(4) C12 0.027(3) 0.016(3) 0.034(3) -0.005(2) -0.008(3) 0.001(2) C13 0.044(4) 0.033(4) 0.033(4) -0.005(3) 0.001(3) 0.011(3) C14 0.032(4) 0.023(4) 0.072(7) -0.012(4) -0.007(4) -0.002(3) C15 0.051(5) 0.024(3) 0.037(4) 0.005(3) -0.005(3) 0.011(3) C16 0.039(4) 0.023(3) 0.030(3) 0.003(3) -0.004(3) 0.010(3) C17 0.043(4) 0.043(4) 0.029(3) 0.017(3) 0.009(3) 0.018(4) C18 0.037(4) 0.040(4) 0.050(5) 0.014(4) 0.000(4) 0.018(4) C19 0.028(3) 0.017(3) 0.024(3) 0.006(2) -0.007(2) -0.004(2) C20 0.100(9) 0.037(5) 0.028(4) -0.001(3) -0.022(5) 0.027(6) C21 0.066(7) 0.043(5) 0.059(6) 0.016(5) 0.003(5) 0.031(5) C22 0.047(6) 0.096(10) 0.095(10) 0.078(9) -0.030(6) -0.029(6) C23 0.020(3) 0.025(3) 0.029(3) -0.001(3) -0.009(2) -0.002(2) C24 0.035(4) 0.025(3) 0.041(4) -0.007(3) -0.006(3) -0.002(3) C25 0.047(5) 0.049(5) 0.049(5) 0.016(4) -0.025(4) -0.001(4) C26 0.025(4) 0.042(5) 0.056(6) -0.007(4) -0.001(4) -0.002(3) C27 0.031(3) 0.023(3) 0.021(3) -0.004(2) -0.003(2) 0.007(3) C28 0.031(4) 0.034(4) 0.030(3) -0.004(3) 0.002(3) 0.005(3) C29 0.045(4) 0.031(4) 0.034(4) -0.008(3) -0.002(3) 0.017(3) C30 0.044(4) 0.039(4) 0.026(3) 0.000(3) -0.003(3) 0.016(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 Yb1 O2 2.405(5) . ? Yb1 O6 2.422(5) . ? Yb1 O5 2.429(5) . ? Yb1 O1 2.430(5) . ? Yb1 Si2 3.1410(17) . ? Yb1 Si1 3.1494(18) . ? Yb1 Al1 3.195(2) . ? Yb1 Al2 3.209(2) . ? Si1 O4 1.603(5) . ? Si1 O1 1.608(5) . ? Si1 O3 1.615(5) . ? Si1 O2 1.677(5) . ? Al1 O1 1.818(5) . ? Al1 C2 1.974(7) . ? Al1 C3 1.987(8) . ? Al1 C1 2.054(7) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? Si2 O5 1.600(5) . ? Si2 O7 1.610(5) . ? Si2 O8 1.611(5) . ? Si2 O6 1.673(5) . ? Al2 O5 1.818(5) . ? Al2 C18 1.970(9) . ? Al2 C17 1.980(8) . ? Al2 C16 2.056(8) . ? O2 C4 1.478(8) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? O3 C8 1.447(8) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? O4 C12 1.445(8) . ? C4 C6 1.520(10) . ? C4 C5 1.524(9) . ? C4 C7 1.529(9) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? O6 C19 1.471(8) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? O7 C23 1.459(8) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? O8 C27 1.445(9) . ? C8 C10 1.510(11) . ? C8 C9 1.527(11) . ? C8 C11 1.535(11) . ? 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 C15 1.507(11) . ? C12 C13 1.523(12) . ? C12 C14 1.535(11) . ? 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 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? 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 C22 1.493(12) . ? C19 C20 1.500(11) . ? C19 C21 1.540(13) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? 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 C25 1.512(12) . ? C23 C26 1.513(12) . ? C23 C24 1.536(11) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? 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 1.508(11) . ? C27 C29 1.523(10) . ? C27 C30 1.527(11) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 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 O2 Yb1 O6 108.42(15) . . ? O2 Yb1 O5 123.81(16) . . ? O6 Yb1 O5 61.15(15) . . ? O2 Yb1 O1 61.31(15) . . ? O6 Yb1 O1 118.48(15) . . ? O5 Yb1 O1 174.87(15) . . ? O2 Yb1 Si2 125.33(11) . . ? O6 Yb1 Si2 31.78(11) . . ? O5 Yb1 Si2 30.06(11) . . ? O1 Yb1 Si2 148.47(12) . . ? O2 Yb1 Si1 31.68(11) . . ? O6 Yb1 Si1 113.49(11) . . ? O5 Yb1 Si1 154.94(12) . . ? O1 Yb1 Si1 30.14(11) . . ? Si2 Yb1 Si1 142.93(5) . . ? O2 Yb1 Al1 95.59(11) . . ? O6 Yb1 Al1 112.95(12) . . ? O5 Yb1 Al1 140.45(12) . . ? O1 Yb1 Al1 34.44(11) . . ? Si2 Yb1 Al1 128.59(5) . . ? Si1 Yb1 Al1 64.57(5) . . ? O2 Yb1 Al2 116.38(12) . . ? O6 Yb1 Al2 95.36(11) . . ? O5 Yb1 Al2 34.22(12) . . ? O1 Yb1 Al2 145.52(12) . . ? Si2 Yb1 Al2 63.93(5) . . ? Si1 Yb1 Al2 141.36(5) . . ? Al1 Yb1 Al2 127.94(5) . . ? O4 Si1 O1 117.1(3) . . ? O4 Si1 O3 107.3(3) . . ? O1 Si1 O3 115.6(3) . . ? O4 Si1 O2 114.1(3) . . ? O1 Si1 O2 97.2(2) . . ? O3 Si1 O2 104.7(3) . . ? O4 Si1 Yb1 138.7(2) . . ? O1 Si1 Yb1 49.33(17) . . ? O3 Si1 Yb1 113.37(19) . . ? O2 Si1 Yb1 48.88(17) . . ? O1 Al1 C2 110.8(3) . . ? O1 Al1 C3 110.0(3) . . ? C2 Al1 C3 118.5(3) . . ? O1 Al1 C1 103.7(3) . . ? C2 Al1 C1 106.0(3) . . ? C3 Al1 C1 106.7(3) . . ? O1 Al1 Yb1 49.08(16) . . ? C2 Al1 Yb1 125.7(2) . . ? C3 Al1 Yb1 115.7(3) . . ? C1 Al1 Yb1 55.0(2) . . ? Si1 O1 Al1 162.9(3) . . ? Si1 O1 Yb1 100.5(2) . . ? Al1 O1 Yb1 96.5(2) . . ? Al1 C1 H1A 109.5 . . ? Al1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Al1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O5 Si2 O7 114.1(3) . . ? O5 Si2 O8 117.0(3) . . ? O7 Si2 O8 109.1(3) . . ? O5 Si2 O6 97.9(2) . . ? O7 Si2 O6 105.7(3) . . ? O8 Si2 O6 112.2(3) . . ? O5 Si2 Yb1 49.52(17) . . ? O7 Si2 Yb1 111.67(19) . . ? O8 Si2 Yb1 138.7(2) . . ? O6 Si2 Yb1 49.69(16) . . ? O5 Al2 C18 112.0(3) . . ? O5 Al2 C17 110.3(3) . . ? C18 Al2 C17 116.0(4) . . ? O5 Al2 C16 103.0(3) . . ? C18 Al2 C16 107.2(4) . . ? C17 Al2 C16 107.3(4) . . ? O5 Al2 Yb1 48.71(16) . . ? C18 Al2 Yb1 121.7(3) . . ? C17 Al2 Yb1 122.3(3) . . ? C16 Al2 Yb1 54.3(2) . . ? C4 O2 Si1 129.6(4) . . ? C4 O2 Yb1 128.6(4) . . ? Si1 O2 Yb1 99.4(2) . . ? Al1 C2 H2A 109.5 . . ? Al1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Al1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C8 O3 Si1 133.4(5) . . ? Al1 C3 H3A 109.5 . . ? Al1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Al1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C12 O4 Si1 136.6(4) . . ? O2 C4 C6 104.9(5) . . ? O2 C4 C5 107.8(5) . . ? C6 C4 C5 111.4(6) . . ? O2 C4 C7 110.8(5) . . ? C6 C4 C7 110.0(6) . . ? C5 C4 C7 111.7(6) . . ? Si2 O5 Al2 159.1(3) . . ? Si2 O5 Yb1 100.4(2) . . ? Al2 O5 Yb1 97.1(2) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C19 O6 Si2 130.4(4) . . ? C19 O6 Yb1 130.2(4) . . ? Si2 O6 Yb1 98.5(2) . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C23 O7 Si2 134.9(5) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C27 O8 Si2 137.3(5) . . ? O3 C8 C10 109.9(6) . . ? O3 C8 C9 108.7(6) . . ? C10 C8 C9 111.9(7) . . ? O3 C8 C11 105.0(6) . . ? C10 C8 C11 111.0(7) . . ? C9 C8 C11 110.1(7) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? O4 C12 C15 109.9(6) . . ? O4 C12 C13 108.2(6) . . ? C15 C12 C13 110.8(7) . . ? O4 C12 C14 105.5(6) . . ? C15 C12 C14 111.5(8) . . ? C13 C12 C14 110.6(7) . . ? 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 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Al2 C16 H16A 109.5 . . ? Al2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Al2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Al2 C17 H17A 109.5 . . ? Al2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Al2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Al2 C18 H18A 109.5 . . ? Al2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Al2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 C22 109.7(6) . . ? O6 C19 C20 105.8(6) . . ? C22 C19 C20 112.7(10) . . ? O6 C19 C21 107.6(6) . . ? C22 C19 C21 113.0(10) . . ? C20 C19 C21 107.6(8) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O7 C23 C25 109.4(6) . . ? O7 C23 C26 105.3(6) . . ? C25 C23 C26 111.1(8) . . ? O7 C23 C24 109.6(6) . . ? C25 C23 C24 110.8(8) . . ? C26 C23 C24 110.4(7) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O8 C27 C28 110.4(6) . . ? O8 C27 C29 105.8(6) . . ? C28 C27 C29 110.8(7) . . ? O8 C27 C30 107.7(6) . . ? C28 C27 C30 111.4(7) . . ? C29 C27 C30 110.5(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 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 O2 Yb1 Si1 O4 80.0(4) . . . . ? O6 Yb1 Si1 O4 167.3(3) . . . . ? O5 Yb1 Si1 O4 95.5(4) . . . . ? O1 Yb1 Si1 O4 -86.0(4) . . . . ? Si2 Yb1 Si1 O4 151.5(3) . . . . ? Al1 Yb1 Si1 O4 -87.4(3) . . . . ? Al2 Yb1 Si1 O4 32.3(3) . . . . ? O2 Yb1 Si1 O1 166.1(3) . . . . ? O6 Yb1 Si1 O1 -106.7(3) . . . . ? O5 Yb1 Si1 O1 -178.5(3) . . . . ? Si2 Yb1 Si1 O1 -122.4(2) . . . . ? Al1 Yb1 Si1 O1 -1.4(2) . . . . ? Al2 Yb1 Si1 O1 118.3(2) . . . . ? O2 Yb1 Si1 O3 -89.5(3) . . . . ? O6 Yb1 Si1 O3 -2.2(3) . . . . ? O5 Yb1 Si1 O3 -74.0(3) . . . . ? O1 Yb1 Si1 O3 104.4(3) . . . . ? Si2 Yb1 Si1 O3 -18.0(2) . . . . ? Al1 Yb1 Si1 O3 103.1(2) . . . . ? Al2 Yb1 Si1 O3 -137.2(2) . . . . ? O6 Yb1 Si1 O2 87.2(2) . . . . ? O5 Yb1 Si1 O2 15.4(4) . . . . ? O1 Yb1 Si1 O2 -166.1(3) . . . . ? Si2 Yb1 Si1 O2 71.5(2) . . . . ? Al1 Yb1 Si1 O2 -167.5(2) . . . . ? Al2 Yb1 Si1 O2 -47.8(2) . . . . ? O2 Yb1 Al1 O1 -5.4(2) . . . . ? O6 Yb1 Al1 O1 107.3(2) . . . . ? O5 Yb1 Al1 O1 179.3(2) . . . . ? Si2 Yb1 Al1 O1 139.9(2) . . . . ? Si1 Yb1 Al1 O1 1.2(2) . . . . ? Al2 Yb1 Al1 O1 -135.3(2) . . . . ? O2 Yb1 Al1 C2 -92.8(3) . . . . ? O6 Yb1 Al1 C2 20.0(3) . . . . ? O5 Yb1 Al1 C2 91.9(3) . . . . ? O1 Yb1 Al1 C2 -87.4(3) . . . . ? Si2 Yb1 Al1 C2 52.5(3) . . . . ? Si1 Yb1 Al1 C2 -86.2(3) . . . . ? Al2 Yb1 Al1 C2 137.3(3) . . . . ? O2 Yb1 Al1 C3 89.5(3) . . . . ? O6 Yb1 Al1 C3 -157.8(3) . . . . ? O5 Yb1 Al1 C3 -85.8(3) . . . . ? O1 Yb1 Al1 C3 94.9(3) . . . . ? Si2 Yb1 Al1 C3 -125.2(3) . . . . ? Si1 Yb1 Al1 C3 96.1(3) . . . . ? Al2 Yb1 Al1 C3 -40.5(3) . . . . ? O2 Yb1 Al1 C1 -177.5(3) . . . . ? O6 Yb1 Al1 C1 -64.8(3) . . . . ? O5 Yb1 Al1 C1 7.1(3) . . . . ? O1 Yb1 Al1 C1 -172.2(4) . . . . ? Si2 Yb1 Al1 C1 -32.3(3) . . . . ? Si1 Yb1 Al1 C1 -171.0(3) . . . . ? Al2 Yb1 Al1 C1 52.5(3) . . . . ? O4 Si1 O1 Al1 -55.0(12) . . . . ? O3 Si1 O1 Al1 73.0(11) . . . . ? O2 Si1 O1 Al1 -176.8(11) . . . . ? Yb1 Si1 O1 Al1 172.6(12) . . . . ? O4 Si1 O1 Yb1 132.3(3) . . . . ? O3 Si1 O1 Yb1 -99.7(3) . . . . ? O2 Si1 O1 Yb1 10.5(2) . . . . ? C2 Al1 O1 Si1 -52.8(11) . . . . ? C3 Al1 O1 Si1 80.1(11) . . . . ? C1 Al1 O1 Si1 -166.1(11) . . . . ? Yb1 Al1 O1 Si1 -172.7(12) . . . . ? C2 Al1 O1 Yb1 119.9(3) . . . . ? C3 Al1 O1 Yb1 -107.2(3) . . . . ? C1 Al1 O1 Yb1 6.6(3) . . . . ? O2 Yb1 O1 Si1 -8.27(19) . . . . ? O6 Yb1 O1 Si1 88.2(2) . . . . ? O5 Yb1 O1 Si1 172.7(15) . . . . ? Si2 Yb1 O1 Si1 103.4(2) . . . . ? Al1 Yb1 O1 Si1 177.8(4) . . . . ? Al2 Yb1 O1 Si1 -103.9(2) . . . . ? O2 Yb1 O1 Al1 173.9(3) . . . . ? O6 Yb1 O1 Al1 -89.6(2) . . . . ? O5 Yb1 O1 Al1 -5.1(17) . . . . ? Si2 Yb1 O1 Al1 -74.5(3) . . . . ? Si1 Yb1 O1 Al1 -177.8(4) . . . . ? Al2 Yb1 O1 Al1 78.3(3) . . . . ? O2 Yb1 Si2 O5 -97.9(3) . . . . ? O6 Yb1 Si2 O5 -163.7(3) . . . . ? O1 Yb1 Si2 O5 170.4(3) . . . . ? Si1 Yb1 Si2 O5 -135.5(2) . . . . ? Al1 Yb1 Si2 O5 126.2(2) . . . . ? Al2 Yb1 Si2 O5 7.2(2) . . . . ? O2 Yb1 Si2 O7 158.4(2) . . . . ? O6 Yb1 Si2 O7 92.5(3) . . . . ? O5 Yb1 Si2 O7 -103.8(3) . . . . ? O1 Yb1 Si2 O7 66.6(3) . . . . ? Si1 Yb1 Si2 O7 120.7(2) . . . . ? Al1 Yb1 Si2 O7 22.4(2) . . . . ? Al2 Yb1 Si2 O7 -96.6(2) . . . . ? O2 Yb1 Si2 O8 -11.7(4) . . . . ? O6 Yb1 Si2 O8 -77.6(4) . . . . ? O5 Yb1 Si2 O8 86.2(4) . . . . ? O1 Yb1 Si2 O8 -103.5(4) . . . . ? Si1 Yb1 Si2 O8 -49.3(3) . . . . ? Al1 Yb1 Si2 O8 -147.6(3) . . . . ? Al2 Yb1 Si2 O8 93.3(3) . . . . ? O2 Yb1 Si2 O6 65.9(3) . . . . ? O5 Yb1 Si2 O6 163.7(3) . . . . ? O1 Yb1 Si2 O6 -25.9(3) . . . . ? Si1 Yb1 Si2 O6 28.2(2) . . . . ? Al1 Yb1 Si2 O6 -70.1(2) . . . . ? Al2 Yb1 Si2 O6 170.9(2) . . . . ? O2 Yb1 Al2 O5 112.0(2) . . . . ? O6 Yb1 Al2 O5 -1.6(2) . . . . ? O1 Yb1 Al2 O5 -170.9(3) . . . . ? Si2 Yb1 Al2 O5 -6.4(2) . . . . ? Si1 Yb1 Al2 O5 137.8(2) . . . . ? Al1 Yb1 Al2 O5 -126.3(2) . . . . ? O2 Yb1 Al2 C18 -155.4(4) . . . . ? O6 Yb1 Al2 C18 91.0(4) . . . . ? O5 Yb1 Al2 C18 92.6(4) . . . . ? O1 Yb1 Al2 C18 -78.3(4) . . . . ? Si2 Yb1 Al2 C18 86.2(4) . . . . ? Si1 Yb1 Al2 C18 -129.7(3) . . . . ? Al1 Yb1 Al2 C18 -33.7(4) . . . . ? O2 Yb1 Al2 C17 22.6(4) . . . . ? O6 Yb1 Al2 C17 -91.1(4) . . . . ? O5 Yb1 Al2 C17 -89.5(4) . . . . ? O1 Yb1 Al2 C17 99.6(4) . . . . ? Si2 Yb1 Al2 C17 -95.9(3) . . . . ? Si1 Yb1 Al2 C17 48.3(4) . . . . ? Al1 Yb1 Al2 C17 144.2(3) . . . . ? O2 Yb1 Al2 C16 -66.2(3) . . . . ? O6 Yb1 Al2 C16 -179.8(3) . . . . ? O5 Yb1 Al2 C16 -178.2(4) . . . . ? O1 Yb1 Al2 C16 10.8(4) . . . . ? Si2 Yb1 Al2 C16 175.4(3) . . . . ? Si1 Yb1 Al2 C16 -40.5(3) . . . . ? Al1 Yb1 Al2 C16 55.4(3) . . . . ? O4 Si1 O2 C4 62.0(6) . . . . ? O1 Si1 O2 C4 -174.0(5) . . . . ? O3 Si1 O2 C4 -55.1(5) . . . . ? Yb1 Si1 O2 C4 -163.4(6) . . . . ? O4 Si1 O2 Yb1 -134.6(2) . . . . ? O1 Si1 O2 Yb1 -10.6(2) . . . . ? O3 Si1 O2 Yb1 108.3(2) . . . . ? O6 Yb1 O2 C4 58.6(5) . . . . ? O5 Yb1 O2 C4 -8.5(5) . . . . ? O1 Yb1 O2 C4 171.6(5) . . . . ? Si2 Yb1 O2 C4 28.1(5) . . . . ? Si1 Yb1 O2 C4 163.7(6) . . . . ? Al1 Yb1 O2 C4 175.0(5) . . . . ? Al2 Yb1 O2 C4 -47.4(5) . . . . ? O6 Yb1 O2 Si1 -105.1(2) . . . . ? O5 Yb1 O2 Si1 -172.20(18) . . . . ? O1 Yb1 O2 Si1 7.91(18) . . . . ? Si2 Yb1 O2 Si1 -135.52(15) . . . . ? Al1 Yb1 O2 Si1 11.4(2) . . . . ? Al2 Yb1 O2 Si1 148.94(15) . . . . ? O4 Si1 O3 C8 40.8(7) . . . . ? O1 Si1 O3 C8 -91.8(6) . . . . ? O2 Si1 O3 C8 162.5(6) . . . . ? Yb1 Si1 O3 C8 -146.4(5) . . . . ? O1 Si1 O4 C12 -27.8(8) . . . . ? O3 Si1 O4 C12 -159.7(7) . . . . ? O2 Si1 O4 C12 84.8(8) . . . . ? Yb1 Si1 O4 C12 30.4(9) . . . . ? Si1 O2 C4 C6 -156.1(5) . . . . ? Yb1 O2 C4 C6 45.0(7) . . . . ? Si1 O2 C4 C5 85.1(6) . . . . ? Yb1 O2 C4 C5 -73.8(6) . . . . ? Si1 O2 C4 C7 -37.5(8) . . . . ? Yb1 O2 C4 C7 163.7(4) . . . . ? O7 Si2 O5 Al2 -47.7(10) . . . . ? O8 Si2 O5 Al2 81.3(10) . . . . ? O6 Si2 O5 Al2 -158.8(9) . . . . ? Yb1 Si2 O5 Al2 -146.3(10) . . . . ? O7 Si2 O5 Yb1 98.7(3) . . . . ? O8 Si2 O5 Yb1 -132.3(3) . . . . ? O6 Si2 O5 Yb1 -12.5(3) . . . . ? C18 Al2 O5 Si2 33.2(10) . . . . ? C17 Al2 O5 Si2 -97.7(10) . . . . ? C16 Al2 O5 Si2 148.1(9) . . . . ? Yb1 Al2 O5 Si2 146.7(10) . . . . ? C18 Al2 O5 Yb1 -113.5(4) . . . . ? C17 Al2 O5 Yb1 115.7(3) . . . . ? C16 Al2 O5 Yb1 1.5(3) . . . . ? O2 Yb1 O5 Si2 103.4(2) . . . . ? O6 Yb1 O5 Si2 9.7(2) . . . . ? O1 Yb1 O5 Si2 -77.6(17) . . . . ? Si1 Yb1 O5 Si2 93.7(3) . . . . ? Al1 Yb1 O5 Si2 -82.1(3) . . . . ? Al2 Yb1 O5 Si2 -168.5(4) . . . . ? O2 Yb1 O5 Al2 -88.1(2) . . . . ? O6 Yb1 O5 Al2 178.2(3) . . . . ? O1 Yb1 O5 Al2 90.9(16) . . . . ? Si2 Yb1 O5 Al2 168.5(4) . . . . ? Si1 Yb1 O5 Al2 -97.7(3) . . . . ? Al1 Yb1 O5 Al2 86.4(2) . . . . ? O5 Si2 O6 C19 -177.8(6) . . . . ? O7 Si2 O6 C19 64.4(6) . . . . ? O8 Si2 O6 C19 -54.3(6) . . . . ? Yb1 Si2 O6 C19 169.8(7) . . . . ? O5 Si2 O6 Yb1 12.4(3) . . . . ? O7 Si2 O6 Yb1 -105.4(2) . . . . ? O8 Si2 O6 Yb1 135.9(2) . . . . ? O2 Yb1 O6 C19 61.9(5) . . . . ? O5 Yb1 O6 C19 -179.0(6) . . . . ? O1 Yb1 O6 C19 -4.9(6) . . . . ? Si2 Yb1 O6 C19 -169.8(7) . . . . ? Si1 Yb1 O6 C19 28.3(5) . . . . ? Al1 Yb1 O6 C19 -42.8(5) . . . . ? Al2 Yb1 O6 C19 -178.0(5) . . . . ? O2 Yb1 O6 Si2 -128.3(2) . . . . ? O5 Yb1 O6 Si2 -9.22(19) . . . . ? O1 Yb1 O6 Si2 164.94(19) . . . . ? Si1 Yb1 O6 Si2 -161.88(15) . . . . ? Al1 Yb1 O6 Si2 127.06(17) . . . . ? Al2 Yb1 O6 Si2 -8.2(2) . . . . ? O5 Si2 O7 C23 99.0(7) . . . . ? O8 Si2 O7 C23 -33.9(7) . . . . ? O6 Si2 O7 C23 -154.6(6) . . . . ? Yb1 Si2 O7 C23 153.1(6) . . . . ? O5 Si2 O8 C27 17.9(8) . . . . ? O7 Si2 O8 C27 149.3(6) . . . . ? O6 Si2 O8 C27 -94.0(7) . . . . ? Yb1 Si2 O8 C27 -40.5(8) . . . . ? Si1 O3 C8 C10 -74.1(8) . . . . ? Si1 O3 C8 C9 48.7(9) . . . . ? Si1 O3 C8 C11 166.4(6) . . . . ? Si1 O4 C12 C15 -41.6(10) . . . . ? Si1 O4 C12 C13 79.5(9) . . . . ? Si1 O4 C12 C14 -162.1(7) . . . . ? Si2 O6 C19 C22 -42.9(12) . . . . ? Yb1 O6 C19 C22 123.8(10) . . . . ? Si2 O6 C19 C20 -164.8(7) . . . . ? Yb1 O6 C19 C20 2.0(10) . . . . ? Si2 O6 C19 C21 80.4(8) . . . . ? Yb1 O6 C19 C21 -112.9(7) . . . . ? Si2 O7 C23 C25 -55.3(10) . . . . ? Si2 O7 C23 C26 -174.8(6) . . . . ? Si2 O7 C23 C24 66.4(9) . . . . ? Si2 O8 C27 C28 39.8(10) . . . . ? Si2 O8 C27 C29 159.7(6) . . . . ? Si2 O8 C27 C30 -82.1(8) . . . . ?