Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Qi Shen' _publ_contact_author_address ; Department of Chemistry Suzhou University Dushu Lake Campus Suzhou 215123 CHINA ; _publ_contact_author_email QSHEN@SUDA.EDU.CN _publ_section_title ; Ytterbium amides of linked bis(amidinate): synthesis, structures, and reactivity for the polymerization of L-lactide ; loop_ _publ_author_name 'Qi Shen' 'Tao Cai' 'Jun-Feng Wang' 'Yingming Yao' 'Yong Zhang' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 622179' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C58 H104 N10 Si8 Yb2), 0.25C6 H14, 0.5(C4 H10 O), 0.25(C4 H10 O)' _chemical_formula_sum 'C62.50 H115 N10 O0.75 Si8 Yb2' _chemical_formula_weight 1589.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.806(2) _cell_length_b 18.419(3) _cell_length_c 29.290(5) _cell_angle_alpha 80.666(8) _cell_angle_beta 72.924(8) _cell_angle_gamma 66.204(7) _cell_volume 8392(2) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3228 _exptl_absorpt_coefficient_mu 2.368 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.6003 _exptl_absorpt_correction_T_max 0.7328 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58140 _diffrn_reflns_av_R_equivalents 0.0888 _diffrn_reflns_av_sigmaI/netI 0.1776 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.35 _reflns_number_total 30041 _reflns_number_gt 16377 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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^)+(0.0600P)^2^+20.6054P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30041 _refine_ls_number_parameters 1465 _refine_ls_number_restraints 167 _refine_ls_R_factor_all 0.1868 _refine_ls_R_factor_gt 0.1024 _refine_ls_wR_factor_ref 0.2198 _refine_ls_wR_factor_gt 0.1763 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1A Yb 0.68131(4) 0.06639(4) 1.07321(2) 0.04003(18) Uani 1 1 d . . . Yb2A Yb 0.69534(4) 0.29536(4) 0.87783(2) 0.04272(19) Uani 1 1 d . . . Si1A Si 0.8148(3) 0.0661(3) 1.15203(16) 0.0519(12) Uani 1 1 d . . . Si2A Si 0.5045(3) 0.3505(3) 0.83160(15) 0.0548(12) Uani 1 1 d . . . Si3A Si 0.4842(2) 0.1579(3) 1.16917(14) 0.0434(11) Uani 1 1 d . . . Si4A Si 0.8385(3) 0.1919(3) 0.76515(16) 0.0598(13) Uani 1 1 d . . . Si5A Si 0.7124(3) -0.1265(3) 1.08232(17) 0.0571(12) Uani 1 1 d . . . Si6A Si 0.8545(3) -0.0778(3) 1.01731(17) 0.0557(12) Uani 1 1 d . . . Si7A Si 0.8624(3) 0.3176(3) 0.89003(16) 0.0499(12) Uani 1 1 d . . . Si8A Si 0.7271(3) 0.4683(3) 0.86178(16) 0.0538(12) Uani 1 1 d . . . N1A N 0.7522(6) 0.1069(6) 1.1117(4) 0.038(3) Uani 1 1 d . . . N2A N 0.7042(7) 0.1823(7) 1.0494(4) 0.043(3) Uani 1 1 d . . . N3A N 0.5591(7) 0.3441(7) 0.8731(4) 0.041(3) Uani 1 1 d . . . N4A N 0.5858(6) 0.3464(6) 0.9442(4) 0.034(3) Uani 1 1 d . . . N5A N 0.5419(6) 0.1242(6) 1.1122(4) 0.038(3) Uani 1 1 d . . . N6A N 0.5760(6) 0.0959(6) 1.0352(4) 0.035(3) Uani 1 1 d . . . N7A N 0.7684(7) 0.2012(7) 0.8212(4) 0.043(3) Uani 1 1 d . . . N8A N 0.7111(7) 0.1641(7) 0.8963(4) 0.043(3) Uani 1 1 d . . . N9A N 0.7563(7) -0.0577(7) 1.0563(4) 0.048(3) Uani 1 1 d . . . N10A N 0.7681(6) 0.3689(7) 0.8743(4) 0.044(3) Uani 1 1 d . . . C1A C 0.7399(8) 0.1747(8) 1.0843(5) 0.041(4) Uani 1 1 d . . . C2A C 0.5276(8) 0.3646(8) 0.9199(5) 0.035(3) Uani 1 1 d . . . C3A C 0.6835(8) 0.2552(9) 1.0180(5) 0.048(4) Uani 1 1 d . . . H3A1 H 0.7074 0.2409 0.9842 0.058 Uiso 1 1 calc R . . H3A2 H 0.7096 0.2901 1.0238 0.058 Uiso 1 1 calc R . . C4A C 0.5876(8) 0.2997(8) 1.0274(5) 0.037(3) Uani 1 1 d . . . H4A1 H 0.5614 0.2625 1.0252 0.045 Uiso 1 1 calc R . . H4A2 H 0.5651 0.3184 1.0604 0.045 Uiso 1 1 calc R . . C5A C 0.5620(8) 0.3707(8) 0.9925(4) 0.040(4) Uani 1 1 d . . . H5A1 H 0.4998 0.4000 1.0023 0.049 Uiso 1 1 calc R . . H5A2 H 0.5897 0.4072 0.9937 0.049 Uiso 1 1 calc R . . C6A C 0.7656(10) 0.2365(9) 1.0949(6) 0.052(4) Uani 1 1 d U . . C7A C 0.8416(11) 0.2410(12) 1.0668(8) 0.097(7) Uani 1 1 d U . . H7A H 0.8726 0.2078 1.0405 0.116 Uiso 1 1 calc R . . C8A C 0.8729(15) 0.2925(15) 1.0764(11) 0.125(9) Uani 1 1 d U . . H8A H 0.9249 0.2960 1.0574 0.150 Uiso 1 1 calc R . . C9A C 0.8245(19) 0.3391(14) 1.1152(10) 0.112(8) Uani 1 1 d U . . H9A H 0.8469 0.3728 1.1232 0.135 Uiso 1 1 calc R . . C10A C 0.7454(19) 0.3410(13) 1.1439(9) 0.121(8) Uani 1 1 d DU . . H10A H 0.7128 0.3757 1.1693 0.145 Uiso 1 1 calc R . . C11A C 0.7194(13) 0.2861(12) 1.1310(8) 0.085(6) Uani 1 1 d DU . . H11A H 0.6664 0.2838 1.1488 0.103 Uiso 1 1 calc R . . C12A C 0.4351(9) 0.4056(8) 0.9403(5) 0.041(4) Uani 1 1 d . . . C13A C 0.3842(9) 0.3616(9) 0.9576(5) 0.046(4) Uani 1 1 d . . . H13A H 0.4095 0.3052 0.9592 0.056 Uiso 1 1 calc R . . C14A C 0.2966(10) 0.3992(11) 0.9724(6) 0.068(5) Uani 1 1 d D . . H14A H 0.2616 0.3691 0.9833 0.081 Uiso 1 1 calc R . . C15A C 0.2617(10) 0.4797(11) 0.9712(6) 0.070(5) Uani 1 1 d D . . H15A H 0.2021 0.5055 0.9830 0.083 Uiso 1 1 calc R . . C16A C 0.3102(11) 0.5246(10) 0.9535(6) 0.064(5) Uani 1 1 d . . . H16A H 0.2848 0.5810 0.9523 0.076 Uiso 1 1 calc R . . C17A C 0.3962(10) 0.4862(9) 0.9376(6) 0.054(4) Uani 1 1 d . . . H17A H 0.4300 0.5169 0.9240 0.065 Uiso 1 1 calc R . . C18A C 0.7811(12) 0.1237(10) 1.2053(5) 0.079(6) Uani 1 1 d . . . H18A H 0.7213 0.1334 1.2210 0.118 Uiso 1 1 calc R . . H18B H 0.7881 0.1745 1.1957 0.118 Uiso 1 1 calc R . . H18C H 0.8159 0.0937 1.2276 0.118 Uiso 1 1 calc R . . C19A C 0.9286(10) 0.0479(11) 1.1222(7) 0.092(7) Uani 1 1 d . . . H19A H 0.9347 0.0987 1.1108 0.138 Uiso 1 1 calc R . . H19B H 0.9477 0.0143 1.0951 0.138 Uiso 1 1 calc R . . H19C H 0.9629 0.0212 1.1452 0.138 Uiso 1 1 calc R . . C20A C 0.8060(10) -0.0308(9) 1.1731(6) 0.067(5) Uani 1 1 d . . . H20A H 0.7466 -0.0227 1.1887 0.101 Uiso 1 1 calc R . . H20B H 0.8407 -0.0570 1.1959 0.101 Uiso 1 1 calc R . . H20C H 0.8261 -0.0642 1.1457 0.101 Uiso 1 1 calc R . . C21A C 0.4645(14) 0.2691(12) 0.8426(6) 0.113(9) Uani 1 1 d . . . H21A H 0.5114 0.2180 0.8444 0.169 Uiso 1 1 calc R . . H21B H 0.4403 0.2698 0.8164 0.169 Uiso 1 1 calc R . . H21C H 0.4206 0.2764 0.8728 0.169 Uiso 1 1 calc R . . C22A C 0.5829(10) 0.3374(12) 0.7743(5) 0.083(6) Uani 1 1 d . . . H22A H 0.6310 0.2871 0.7755 0.125 Uiso 1 1 calc R . . H22B H 0.6028 0.3815 0.7672 0.125 Uiso 1 1 calc R . . H22C H 0.5572 0.3366 0.7491 0.125 Uiso 1 1 calc R . . C23A C 0.4136(13) 0.4466(12) 0.8281(7) 0.113(8) Uani 1 1 d . . . H23A H 0.4334 0.4906 0.8224 0.170 Uiso 1 1 calc R . . H23B H 0.3696 0.4533 0.8583 0.170 Uiso 1 1 calc R . . H23C H 0.3901 0.4464 0.8018 0.170 Uiso 1 1 calc R . . C24A C 0.5164(8) 0.1227(8) 1.0735(5) 0.038(3) Uani 1 1 d . . . C25A C 0.7498(8) 0.1442(9) 0.8529(5) 0.040(4) Uani 1 1 d . . . C26A C 0.5562(9) 0.0866(9) 0.9922(4) 0.045(4) Uani 1 1 d . . . H26A H 0.4941 0.1024 0.9985 0.054 Uiso 1 1 calc R . . H26B H 0.5832 0.0298 0.9846 0.054 Uiso 1 1 calc R . . C27A C 0.5863(8) 0.1363(9) 0.9483(5) 0.046(4) Uani 1 1 d . . . H27A H 0.5660 0.1313 0.9213 0.055 Uiso 1 1 calc R . . H27B H 0.5605 0.1929 0.9561 0.055 Uiso 1 1 calc R . . C28A C 0.6818(8) 0.1109(8) 0.9329(5) 0.042(4) Uani 1 1 d . . . H28A H 0.7027 0.1077 0.9613 0.050 Uiso 1 1 calc R . . H28B H 0.7069 0.0570 0.9206 0.050 Uiso 1 1 calc R . . C29A C 0.4231(9) 0.1515(9) 1.0762(4) 0.040(4) Uani 1 1 d . . . C30A C 0.3845(9) 0.0972(10) 1.0878(5) 0.050(4) Uani 1 1 d . . . H30A H 0.4175 0.0421 1.0907 0.060 Uiso 1 1 calc R . . C31A C 0.2969(10) 0.1233(12) 1.0952(5) 0.060(5) Uani 1 1 d . . . H31A H 0.2696 0.0864 1.1029 0.073 Uiso 1 1 calc R . . C32A C 0.2515(10) 0.2023(11) 1.0912(6) 0.062(5) Uani 1 1 d . . . H32A H 0.1918 0.2201 1.0961 0.075 Uiso 1 1 calc R . . C33A C 0.2882(10) 0.2576(11) 1.0805(6) 0.064(5) Uani 1 1 d . . . H33A H 0.2545 0.3126 1.0781 0.077 Uiso 1 1 calc R . . C34A C 0.3761(9) 0.2319(9) 1.0730(5) 0.049(4) Uani 1 1 d . . . H34A H 0.4029 0.2691 1.0659 0.059 Uiso 1 1 calc R . . C35A C 0.7751(10) 0.0630(9) 0.8350(5) 0.044(4) Uani 1 1 d U . . C36A C 0.8486(11) 0.0053(11) 0.8421(6) 0.074(5) Uani 1 1 d U . . H36A H 0.8794 0.0175 0.8593 0.088 Uiso 1 1 calc R . . C37A C 0.8813(15) -0.0721(14) 0.8252(9) 0.110(8) Uani 1 1 d U . . H37A H 0.9301 -0.1141 0.8320 0.132 Uiso 1 1 calc R . . C38A C 0.8334(18) -0.0791(15) 0.7973(9) 0.120(9) Uani 1 1 d U . . H38A H 0.8572 -0.1267 0.7806 0.144 Uiso 1 1 calc R . . C39A C 0.7568(15) -0.0266(13) 0.7909(7) 0.086(6) Uani 1 1 d U . . H39A H 0.7245 -0.0383 0.7745 0.103 Uiso 1 1 calc R . . C40A C 0.7303(12) 0.0474(11) 0.8112(6) 0.073(5) Uani 1 1 d U . . H40A H 0.6781 0.0878 0.8077 0.088 Uiso 1 1 calc R . . C41A C 0.3937(11) 0.1258(13) 1.1958(6) 0.104(8) Uani 1 1 d . . . H41A H 0.4137 0.0679 1.1952 0.156 Uiso 1 1 calc R . . H41B H 0.3509 0.1509 1.1774 0.156 Uiso 1 1 calc R . . H41C H 0.3685 0.1418 1.2290 0.156 Uiso 1 1 calc R . . C42A C 0.4506(14) 0.2671(10) 1.1692(6) 0.106(8) Uani 1 1 d . . . H42A H 0.4999 0.2818 1.1549 0.159 Uiso 1 1 calc R . . H42B H 0.4258 0.2840 1.2022 0.159 Uiso 1 1 calc R . . H42C H 0.4082 0.2931 1.1506 0.159 Uiso 1 1 calc R . . C43A C 0.5576(11) 0.1130(12) 1.2075(5) 0.095(7) Uani 1 1 d . . . H43A H 0.6069 0.1283 1.1947 0.142 Uiso 1 1 calc R . . H43B H 0.5764 0.0551 1.2084 0.142 Uiso 1 1 calc R . . H43C H 0.5289 0.1317 1.2399 0.142 Uiso 1 1 calc R . . C44A C 0.9508(10) 0.1288(11) 0.7690(6) 0.097(7) Uani 1 1 d . . . H44A H 0.9646 0.1490 0.7932 0.146 Uiso 1 1 calc R . . H44B H 0.9902 0.1309 0.7379 0.146 Uiso 1 1 calc R . . H44C H 0.9559 0.0737 0.7780 0.146 Uiso 1 1 calc R . . C45A C 0.8320(10) 0.2946(9) 0.7447(5) 0.069(5) Uani 1 1 d . . . H45A H 0.7741 0.3279 0.7424 0.103 Uiso 1 1 calc R . . H45B H 0.8716 0.2938 0.7132 0.103 Uiso 1 1 calc R . . H45C H 0.8468 0.3165 0.7676 0.103 Uiso 1 1 calc R . . C46A C 0.8118(12) 0.1537(11) 0.7188(5) 0.083(6) Uani 1 1 d . . . H46A H 0.7535 0.1866 0.7169 0.124 Uiso 1 1 calc R . . H46B H 0.8168 0.0986 0.7276 0.124 Uiso 1 1 calc R . . H46C H 0.8510 0.1560 0.6876 0.124 Uiso 1 1 calc R . . C47A C 0.6252(13) -0.0824(11) 1.1350(8) 0.120(9) Uani 1 1 d . . . H47A H 0.6063 -0.1237 1.1540 0.180 Uiso 1 1 calc R . . H47B H 0.5777 -0.0405 1.1243 0.180 Uiso 1 1 calc R . . H47C H 0.6455 -0.0597 1.1547 0.180 Uiso 1 1 calc R . . C48A C 0.7880(12) -0.2194(11) 1.1063(9) 0.129(10) Uani 1 1 d . . . H48A H 0.7764 -0.2653 1.1021 0.194 Uiso 1 1 calc R . . H48B H 0.7805 -0.2148 1.1403 0.194 Uiso 1 1 calc R . . H48C H 0.8464 -0.2264 1.0888 0.194 Uiso 1 1 calc R . . C49A C 0.6698(15) -0.1566(14) 1.0420(7) 0.135(11) Uani 1 1 d . . . H49A H 0.6818 -0.2137 1.0471 0.202 Uiso 1 1 calc R . . H49B H 0.6965 -0.1450 1.0088 0.202 Uiso 1 1 calc R . . H49C H 0.6083 -0.1271 1.0485 0.202 Uiso 1 1 calc R . . C50A C 0.8718(9) 0.0180(9) 0.9966(6) 0.070(5) Uani 1 1 d . . . H50A H 0.9275 0.0067 0.9739 0.106 Uiso 1 1 calc R . . H50B H 0.8695 0.0433 1.0242 0.106 Uiso 1 1 calc R . . H50C H 0.8274 0.0536 0.9810 0.106 Uiso 1 1 calc R . . C51A C 0.9428(10) -0.1423(11) 1.0450(7) 0.087(6) Uani 1 1 d . . . H51A H 0.9867 -0.1804 1.0219 0.131 Uiso 1 1 calc R . . H51B H 0.9210 -0.1711 1.0735 0.131 Uiso 1 1 calc R . . H51C H 0.9671 -0.1093 1.0541 0.131 Uiso 1 1 calc R . . C52A C 0.8693(10) -0.1255(10) 0.9615(6) 0.071(5) Uani 1 1 d . . . H52A H 0.9266 -0.1662 0.9530 0.106 Uiso 1 1 calc R . . H52B H 0.8614 -0.0850 0.9352 0.106 Uiso 1 1 calc R . . H52C H 0.8275 -0.1501 0.9671 0.106 Uiso 1 1 calc R . . C53A C 0.8730(9) 0.2114(9) 0.9074(5) 0.056(4) Uani 1 1 d . . . H53A H 0.9262 0.1819 0.9169 0.084 Uiso 1 1 calc R . . H53B H 0.8731 0.1868 0.8802 0.084 Uiso 1 1 calc R . . H53C H 0.8252 0.2102 0.9343 0.084 Uiso 1 1 calc R . . C54A C 0.8716(10) 0.3586(10) 0.9407(6) 0.072(5) Uani 1 1 d . . . H54A H 0.9291 0.3578 0.9344 0.109 Uiso 1 1 calc R . . H54B H 0.8600 0.3264 0.9700 0.109 Uiso 1 1 calc R . . H54C H 0.8305 0.4135 0.9447 0.109 Uiso 1 1 calc R . . C55A C 0.9586(9) 0.3120(11) 0.8405(6) 0.080(6) Uani 1 1 d . . . H55A H 0.9996 0.3205 0.8530 0.120 Uiso 1 1 calc R . . H55B H 0.9423 0.3529 0.8154 0.120 Uiso 1 1 calc R . . H55C H 0.9844 0.2594 0.8270 0.120 Uiso 1 1 calc R . . C56A C 0.6588(12) 0.4905(10) 0.8195(7) 0.095(7) Uani 1 1 d . . . H56A H 0.6503 0.5438 0.8045 0.143 Uiso 1 1 calc R . . H56B H 0.6037 0.4880 0.8372 0.143 Uiso 1 1 calc R . . H56C H 0.6865 0.4513 0.7948 0.143 Uiso 1 1 calc R . . C57A C 0.8092(12) 0.5126(11) 0.8322(8) 0.112(8) Uani 1 1 d . . . H57A H 0.7854 0.5693 0.8384 0.168 Uiso 1 1 calc R . . H57B H 0.8259 0.5062 0.7976 0.168 Uiso 1 1 calc R . . H57C H 0.8591 0.4855 0.8452 0.168 Uiso 1 1 calc R . . C58A C 0.6589(12) 0.5238(9) 0.9160(6) 0.084(6) Uani 1 1 d . . . H58A H 0.6651 0.5749 0.9136 0.127 Uiso 1 1 calc R . . H58B H 0.6759 0.4928 0.9443 0.127 Uiso 1 1 calc R . . H58C H 0.5995 0.5332 0.9188 0.127 Uiso 1 1 calc R . . Yb1B Yb 0.68465(4) 0.59135(4) 0.58562(2) 0.0456(2) Uani 1 1 d . . . Yb2B Yb 0.65504(4) 0.77792(4) 0.37817(2) 0.04166(18) Uani 1 1 d . . . Si1B Si 0.7141(3) 0.3799(3) 0.58584(18) 0.0617(14) Uani 1 1 d . . . Si2B Si 0.7042(3) 0.9628(3) 0.35636(16) 0.0549(12) Uani 1 1 d . . . Si3B Si 0.4790(3) 0.6352(4) 0.68047(17) 0.0807(19) Uani 1 1 d . . . Si4B Si 0.8468(3) 0.6775(3) 0.28220(15) 0.0531(12) Uani 1 1 d . . . Si5B Si 0.8165(3) 0.5839(3) 0.65058(17) 0.0565(13) Uani 1 1 d . . . Si6B Si 0.6938(3) 0.7459(3) 0.62398(16) 0.0535(12) Uani 1 1 d . . . Si7B Si 0.4967(4) 0.8346(4) 0.3238(2) 0.0834(18) Uani 1 1 d . . . Si8B Si 0.4557(3) 0.8932(3) 0.4222(2) 0.0704(16) Uani 1 1 d . . . N1B N 0.7411(7) 0.4626(7) 0.5672(4) 0.053(4) Uani 1 1 d . . . N2B N 0.8011(7) 0.5482(7) 0.5213(4) 0.045(3) Uani 1 1 d . . . N3B N 0.7132(7) 0.8669(7) 0.3794(4) 0.047(3) Uani 1 1 d . . . N4B N 0.7305(7) 0.7635(6) 0.4324(4) 0.039(3) Uani 1 1 d . . . N5B N 0.5417(7) 0.6220(8) 0.6228(4) 0.049(3) Uani 1 1 d . . . N6B N 0.5845(7) 0.6375(7) 0.5426(4) 0.044(3) Uani 1 1 d . . . N7B N 0.7587(7) 0.6822(7) 0.3295(4) 0.048(3) Uani 1 1 d . . . N8B N 0.6611(7) 0.6500(7) 0.3871(4) 0.041(3) Uani 1 1 d . . . N9B N 0.7344(7) 0.6450(7) 0.6255(4) 0.044(3) Uani 1 1 d . . . N10B N 0.5238(7) 0.8439(7) 0.3736(5) 0.057(4) Uani 1 1 d . . . C1B C 0.8055(9) 0.4717(9) 0.5307(5) 0.049(4) Uani 1 1 d . . . C2B C 0.7525(8) 0.8256(8) 0.4126(5) 0.039(4) Uani 1 1 d . . . C3B C 0.8676(8) 0.5668(8) 0.4849(5) 0.043(4) Uani 1 1 d . . . H3B1 H 0.9095 0.5177 0.4690 0.051 Uiso 1 1 calc R . . H3B2 H 0.8973 0.5871 0.5003 0.051 Uiso 1 1 calc R . . C4B C 0.8319(9) 0.6284(8) 0.4477(5) 0.045(4) Uani 1 1 d . . . H4B1 H 0.8796 0.6359 0.4225 0.054 Uiso 1 1 calc R . . H4B2 H 0.8021 0.6076 0.4326 0.054 Uiso 1 1 calc R . . C5B C 0.7714(8) 0.7078(8) 0.4671(4) 0.041(4) Uani 1 1 d . . . H5B1 H 0.7272 0.6996 0.4947 0.049 Uiso 1 1 calc R . . H5B2 H 0.8028 0.7314 0.4789 0.049 Uiso 1 1 calc R . . C6B C 0.8738(9) 0.4036(9) 0.5052(6) 0.047(4) Uani 1 1 d . . . C7B C 0.9472(9) 0.3636(10) 0.5203(6) 0.063(5) Uani 1 1 d . . . H7B H 0.9555 0.3829 0.5458 0.075 Uiso 1 1 calc R . . C8B C 1.0073(10) 0.2975(10) 0.4992(7) 0.067(5) Uani 1 1 d . . . H8B H 1.0566 0.2702 0.5108 0.080 Uiso 1 1 calc R . . C9B C 0.9989(11) 0.2690(10) 0.4617(8) 0.084(7) Uani 1 1 d . . . H9B H 1.0410 0.2221 0.4470 0.101 Uiso 1 1 calc R . . C10B C 0.9259(12) 0.3115(10) 0.4457(7) 0.072(5) Uani 1 1 d . . . H10B H 0.9193 0.2936 0.4190 0.087 Uiso 1 1 calc R . . C11B C 0.8635(9) 0.3779(9) 0.4669(6) 0.055(4) Uani 1 1 d . . . H11B H 0.8141 0.4057 0.4555 0.066 Uiso 1 1 calc R . . C12B C 0.8139(11) 0.8458(9) 0.4264(6) 0.055(4) Uani 1 1 d . . . C13B C 0.7872(12) 0.8884(10) 0.4666(7) 0.076(6) Uani 1 1 d . . . H13B H 0.7311 0.9010 0.4863 0.091 Uiso 1 1 calc R . . C14B C 0.8436(19) 0.9127(11) 0.4776(9) 0.113(9) Uani 1 1 d . . . H14B H 0.8258 0.9420 0.5053 0.136 Uiso 1 1 calc R . . C15B C 0.9281(18) 0.8946(15) 0.4483(12) 0.145(17) Uani 1 1 d D . . H15B H 0.9667 0.9111 0.4562 0.175 Uiso 1 1 calc R . . C16B C 0.9516(15) 0.8528(16) 0.4084(10) 0.119(11) Uani 1 1 d D . . H16B H 1.0062 0.8419 0.3871 0.143 Uiso 1 1 calc R . . C17B C 0.8946(12) 0.8269(11) 0.3997(7) 0.078(6) Uani 1 1 d . . . H17B H 0.9132 0.7940 0.3736 0.094 Uiso 1 1 calc R . . C18B C 0.8035(13) 0.2853(12) 0.5897(11) 0.185(15) Uani 1 1 d . . . H18D H 0.8353 0.2904 0.6104 0.277 Uiso 1 1 calc R . . H18E H 0.8409 0.2720 0.5577 0.277 Uiso 1 1 calc R . . H18F H 0.7818 0.2431 0.6031 0.277 Uiso 1 1 calc R . . C19B C 0.6516(14) 0.3720(12) 0.5464(7) 0.120(9) Uani 1 1 d . . . H19D H 0.6880 0.3608 0.5140 0.180 Uiso 1 1 calc R . . H19E H 0.6032 0.4222 0.5456 0.180 Uiso 1 1 calc R . . H19F H 0.6311 0.3290 0.5591 0.180 Uiso 1 1 calc R . . C20B C 0.6461(14) 0.4007(12) 0.6472(6) 0.122(9) Uani 1 1 d . . . H20D H 0.6791 0.4043 0.6677 0.182 Uiso 1 1 calc R . . H20E H 0.6253 0.3578 0.6599 0.182 Uiso 1 1 calc R . . H20F H 0.5978 0.4511 0.6467 0.182 Uiso 1 1 calc R . . C21B C 0.8048(11) 0.9788(12) 0.3277(7) 0.105(8) Uani 1 1 d . . . H21D H 0.8393 0.9411 0.3025 0.158 Uiso 1 1 calc R . . H21E H 0.8362 0.9705 0.3517 0.158 Uiso 1 1 calc R . . H21F H 0.7919 1.0332 0.3137 0.158 Uiso 1 1 calc R . . C22B C 0.6437(12) 1.0354(9) 0.4035(6) 0.088(6) Uani 1 1 d . . . H22D H 0.5898 1.0294 0.4195 0.131 Uiso 1 1 calc R . . H22E H 0.6327 1.0894 0.3891 0.131 Uiso 1 1 calc R . . H22F H 0.6767 1.0259 0.4269 0.131 Uiso 1 1 calc R . . C23B C 0.6423(10) 0.9851(10) 0.3115(6) 0.073(5) Uani 1 1 d . . . H23D H 0.6733 0.9470 0.2863 0.110 Uiso 1 1 calc R . . H23E H 0.6335 1.0390 0.2976 0.110 Uiso 1 1 calc R . . H23F H 0.5872 0.9810 0.3270 0.110 Uiso 1 1 calc R . . C24B C 0.5219(8) 0.6404(8) 0.5807(5) 0.040(4) Uani 1 1 d . . . C25B C 0.7284(9) 0.6261(8) 0.3509(5) 0.042(4) Uani 1 1 d . . . C26B C 0.5740(9) 0.6511(9) 0.4937(5) 0.045(4) Uani 1 1 d . . . H26C H 0.5941 0.6939 0.4774 0.054 Uiso 1 1 calc R . . H26D H 0.5128 0.6701 0.4953 0.054 Uiso 1 1 calc R . . C27B C 0.6204(9) 0.5794(7) 0.4639(4) 0.037(3) Uani 1 1 d . . . H27C H 0.6801 0.5562 0.4660 0.045 Uiso 1 1 calc R . . H27D H 0.5950 0.5394 0.4779 0.045 Uiso 1 1 calc R . . C28B C 0.6199(10) 0.5942(9) 0.4122(5) 0.051(4) Uani 1 1 d . . . H28C H 0.6496 0.5430 0.3963 0.062 Uiso 1 1 calc R . . H28D H 0.5605 0.6159 0.4096 0.062 Uiso 1 1 calc R . . C29B C 0.4312(9) 0.6675(9) 0.5798(5) 0.042(4) Uani 1 1 d . . . C30B C 0.3852(10) 0.7477(10) 0.5732(6) 0.060(5) Uani 1 1 d . . . H30B H 0.4129 0.7842 0.5664 0.072 Uiso 1 1 calc R . . C31B C 0.2975(11) 0.7758(11) 0.5764(7) 0.073(5) Uani 1 1 d . . . H31B H 0.2652 0.8310 0.5736 0.088 Uiso 1 1 calc R . . C32B C 0.2603(9) 0.7218(10) 0.5837(6) 0.061(5) Uani 1 1 d . . . H32B H 0.2013 0.7400 0.5859 0.073 Uiso 1 1 calc R . . C33B C 0.3061(10) 0.6414(11) 0.5879(6) 0.062(5) Uani 1 1 d . . . H33B H 0.2794 0.6045 0.5920 0.074 Uiso 1 1 calc R . . C34B C 0.3921(9) 0.6149(9) 0.5860(5) 0.052(4) Uani 1 1 d . . . H34B H 0.4240 0.5596 0.5890 0.062 Uiso 1 1 calc R . . C35B C 0.7740(10) 0.5422(9) 0.3353(6) 0.052(4) Uani 1 1 d . . . C36B C 0.8434(10) 0.4933(9) 0.3487(6) 0.064(5) Uani 1 1 d . . . H36B H 0.8604 0.5114 0.3711 0.077 Uiso 1 1 calc R . . C37B C 0.8917(13) 0.4194(11) 0.3326(9) 0.097(7) Uani 1 1 d . . . H37B H 0.9424 0.3868 0.3418 0.117 Uiso 1 1 calc R . . C38B C 0.8616(14) 0.3952(12) 0.3020(7) 0.096(8) Uani 1 1 d D . . H38B H 0.8936 0.3438 0.2899 0.115 Uiso 1 1 calc R . . C39B C 0.7887(14) 0.4401(13) 0.2878(8) 0.095(7) Uani 1 1 d D . . H39B H 0.7681 0.4197 0.2684 0.114 Uiso 1 1 calc R . . C40B C 0.7467(11) 0.5172(11) 0.3035(6) 0.070(5) Uani 1 1 d . . . H40B H 0.6990 0.5527 0.2922 0.084 Uiso 1 1 calc R . . C41B C 0.4090(13) 0.7428(15) 0.6910(7) 0.149(11) Uani 1 1 d . . . H41D H 0.3704 0.7618 0.6699 0.223 Uiso 1 1 calc R . . H41E H 0.4443 0.7745 0.6841 0.223 Uiso 1 1 calc R . . H41F H 0.3760 0.7481 0.7244 0.223 Uiso 1 1 calc R . . C42B C 0.5519(10) 0.6013(11) 0.7203(5) 0.078(6) Uani 1 1 d . . . H42D H 0.5893 0.5456 0.7149 0.117 Uiso 1 1 calc R . . H42E H 0.5187 0.6063 0.7537 0.117 Uiso 1 1 calc R . . H42F H 0.5861 0.6341 0.7134 0.117 Uiso 1 1 calc R . . C43B C 0.4118(14) 0.5749(18) 0.6981(6) 0.172(14) Uani 1 1 d . . . H43D H 0.4477 0.5189 0.6927 0.258 Uiso 1 1 calc R . . H43E H 0.3703 0.5931 0.6788 0.258 Uiso 1 1 calc R . . H43F H 0.3820 0.5810 0.7320 0.258 Uiso 1 1 calc R . . C44B C 0.9464(10) 0.6312(13) 0.3017(7) 0.119(9) Uani 1 1 d . . . H44D H 0.9421 0.6595 0.3285 0.179 Uiso 1 1 calc R . . H44E H 0.9939 0.6341 0.2751 0.179 Uiso 1 1 calc R . . H44F H 0.9560 0.5755 0.3118 0.179 Uiso 1 1 calc R . . C45B C 0.8329(11) 0.7808(9) 0.2629(7) 0.103(8) Uani 1 1 d . . . H45D H 0.7805 0.8069 0.2521 0.155 Uiso 1 1 calc R . . H45E H 0.8813 0.7820 0.2365 0.155 Uiso 1 1 calc R . . H45F H 0.8293 0.8087 0.2897 0.155 Uiso 1 1 calc R . . C46B C 0.8541(13) 0.6256(13) 0.2312(6) 0.117(9) Uani 1 1 d . . . H46D H 0.8011 0.6507 0.2211 0.176 Uiso 1 1 calc R . . H46E H 0.8637 0.5698 0.2409 0.176 Uiso 1 1 calc R . . H46F H 0.9014 0.6288 0.2046 0.176 Uiso 1 1 calc R . . C47B C 0.8157(14) 0.6231(13) 0.7066(7) 0.125(9) Uani 1 1 d . . . H47D H 0.8735 0.6026 0.7106 0.188 Uiso 1 1 calc R . . H47E H 0.7792 0.6056 0.7343 0.188 Uiso 1 1 calc R . . H47F H 0.7939 0.6812 0.7039 0.188 Uiso 1 1 calc R . . C48B C 0.9209(9) 0.5683(11) 0.6075(6) 0.081(6) Uani 1 1 d . . . H48D H 0.9618 0.5656 0.6246 0.122 Uiso 1 1 calc R . . H48E H 0.9151 0.6126 0.5835 0.122 Uiso 1 1 calc R . . H48F H 0.9409 0.5185 0.5918 0.122 Uiso 1 1 calc R . . C49B C 0.8086(11) 0.4842(10) 0.6682(7) 0.094(7) Uani 1 1 d . . . H49D H 0.8432 0.4558 0.6908 0.141 Uiso 1 1 calc R . . H49E H 0.8292 0.4534 0.6397 0.141 Uiso 1 1 calc R . . H49F H 0.7493 0.4913 0.6833 0.141 Uiso 1 1 calc R . . C50B C 0.6369(11) 0.7872(10) 0.6838(6) 0.082(6) Uani 1 1 d . . . H50D H 0.6502 0.8329 0.6863 0.123 Uiso 1 1 calc R . . H50E H 0.6549 0.7463 0.7085 0.123 Uiso 1 1 calc R . . H50F H 0.5757 0.8041 0.6881 0.123 Uiso 1 1 calc R . . C51B C 0.7771(10) 0.7880(10) 0.5963(6) 0.077(6) Uani 1 1 d . . . H51D H 0.7662 0.8336 0.6140 0.115 Uiso 1 1 calc R . . H51E H 0.7761 0.8053 0.5629 0.115 Uiso 1 1 calc R . . H51F H 0.8329 0.7473 0.5974 0.115 Uiso 1 1 calc R . . C52B C 0.6148(9) 0.7823(9) 0.5862(6) 0.064(5) Uani 1 1 d . . . H52D H 0.5904 0.8405 0.5846 0.096 Uiso 1 1 calc R . . H52E H 0.5694 0.7620 0.6005 0.096 Uiso 1 1 calc R . . H52F H 0.6435 0.7632 0.5539 0.096 Uiso 1 1 calc R . . C53B C 0.430(2) 0.9328(15) 0.2979(10) 0.211(17) Uani 1 1 d . . . H53D H 0.3896 0.9245 0.2847 0.316 Uiso 1 1 calc R . . H53E H 0.4670 0.9536 0.2725 0.316 Uiso 1 1 calc R . . H53F H 0.3989 0.9709 0.3231 0.316 Uiso 1 1 calc R . . C54B C 0.438(2) 0.7715(19) 0.3351(9) 0.228(19) Uani 1 1 d . . . H54D H 0.3938 0.7933 0.3176 0.341 Uiso 1 1 calc R . . H54E H 0.4119 0.7683 0.3694 0.341 Uiso 1 1 calc R . . H54F H 0.4765 0.7182 0.3244 0.341 Uiso 1 1 calc R . . C55B C 0.5953(15) 0.7998(18) 0.2737(8) 0.174(13) Uani 1 1 d . . . H55D H 0.5796 0.8056 0.2436 0.261 Uiso 1 1 calc R . . H55E H 0.6289 0.7439 0.2801 0.261 Uiso 1 1 calc R . . H55F H 0.6291 0.8318 0.2713 0.261 Uiso 1 1 calc R . . C56B C 0.3664(10) 0.8611(12) 0.4522(8) 0.108(8) Uani 1 1 d . . . H56D H 0.3143 0.9079 0.4617 0.162 Uiso 1 1 calc R . . H56E H 0.3786 0.8271 0.4806 0.162 Uiso 1 1 calc R . . H56F H 0.3588 0.8314 0.4301 0.162 Uiso 1 1 calc R . . C57B C 0.5157(11) 0.8779(10) 0.4670(6) 0.080(6) Uani 1 1 d . . . H57D H 0.4776 0.9067 0.4955 0.120 Uiso 1 1 calc R . . H57E H 0.5615 0.8978 0.4535 0.120 Uiso 1 1 calc R . . H57F H 0.5399 0.8211 0.4757 0.120 Uiso 1 1 calc R . . C58B C 0.4067(13) 1.0042(10) 0.4084(8) 0.118(8) Uani 1 1 d . . . H58D H 0.3468 1.0246 0.4259 0.177 Uiso 1 1 calc R . . H58E H 0.4113 1.0143 0.3740 0.177 Uiso 1 1 calc R . . H58F H 0.4367 1.0309 0.4183 0.177 Uiso 1 1 calc R . . O1A O 0.9571(14) 0.4667(14) 0.0828(8) 0.182(8) Uiso 1 1 d DU . . C59A C 1.0501(15) 0.4369(17) 0.0569(10) 0.176(12) Uiso 1 1 d DU . . C60A C 1.0672(17) 0.3685(17) 0.0279(10) 0.160(11) Uiso 1 1 d DU . . C61A C 0.9158(18) 0.5412(18) 0.1107(12) 0.214(14) Uiso 1 1 d DU . . C62A C 0.8244(19) 0.5518(19) 0.1342(11) 0.183(12) Uiso 1 1 d DU . . O1B O 0.9780(17) 0.2460(16) 0.2275(10) 0.105(9) Uiso 0.50 1 d PDU . . C59B C 0.995(2) 0.301(2) 0.1851(12) 0.094(12) Uiso 0.50 1 d PDU . . C60B C 1.055(2) 0.332(2) 0.1961(13) 0.082(11) Uiso 0.50 1 d PDU . . C61B C 0.910(3) 0.213(3) 0.2354(16) 0.144(17) Uiso 0.50 1 d PDU . . C62B C 0.907(3) 0.163(3) 0.2817(15) 0.105(14) Uiso 0.50 1 d PDU . . C63 C 0.875(3) 0.064(3) 0.5495(19) 0.157(9) Uiso 0.50 1 d PDU . . C64 C 0.875(3) 0.113(3) 0.5028(17) 0.157(9) Uiso 0.50 1 d PDU . . C65 C 0.931(3) 0.093(3) 0.4529(18) 0.157(9) Uiso 0.50 1 d PDU . . C66 C 1.023(3) 0.051(3) 0.4265(19) 0.157(9) Uiso 0.50 1 d PDU . . C67 C 1.108(3) 0.022(3) 0.3898(18) 0.157(9) Uiso 0.50 1 d PDU . . C68 C 1.061(3) 0.088(3) 0.358(2) 0.157(9) Uiso 0.50 1 d PDU . . 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 Yb1A 0.0399(4) 0.0374(4) 0.0388(4) 0.0047(3) -0.0112(3) -0.0123(3) Yb2A 0.0456(4) 0.0376(4) 0.0364(4) 0.0035(3) -0.0047(3) -0.0130(3) Si1A 0.054(3) 0.057(3) 0.044(3) 0.011(2) -0.021(2) -0.020(2) Si2A 0.061(3) 0.062(3) 0.038(3) 0.001(2) -0.019(2) -0.017(3) Si3A 0.039(2) 0.055(3) 0.031(2) 0.003(2) -0.0047(19) -0.017(2) Si4A 0.066(3) 0.058(3) 0.038(3) 0.000(2) 0.010(2) -0.023(3) Si5A 0.067(3) 0.041(3) 0.059(3) 0.006(2) -0.020(3) -0.017(2) Si6A 0.041(2) 0.056(3) 0.063(3) -0.012(2) -0.017(2) -0.005(2) Si7A 0.040(2) 0.054(3) 0.049(3) 0.005(2) -0.005(2) -0.019(2) Si8A 0.066(3) 0.045(3) 0.050(3) 0.012(2) -0.019(2) -0.024(2) N1A 0.039(6) 0.038(7) 0.034(7) 0.005(5) -0.010(5) -0.015(6) N2A 0.036(6) 0.044(8) 0.041(7) 0.000(6) -0.012(6) -0.006(6) N3A 0.057(7) 0.048(8) 0.022(6) 0.013(5) -0.016(6) -0.025(6) N4A 0.035(6) 0.029(6) 0.033(6) -0.001(5) -0.008(5) -0.008(5) N5A 0.037(6) 0.037(7) 0.031(7) 0.000(5) -0.007(5) -0.005(5) N6A 0.044(7) 0.043(7) 0.019(6) 0.001(5) -0.004(5) -0.023(6) N7A 0.055(7) 0.036(7) 0.030(7) 0.004(5) 0.005(6) -0.021(6) N8A 0.040(7) 0.046(8) 0.029(7) 0.005(6) 0.001(5) -0.010(6) N9A 0.051(7) 0.039(8) 0.052(8) -0.013(6) -0.011(6) -0.011(6) N10A 0.038(6) 0.040(7) 0.051(8) 0.012(6) -0.016(6) -0.013(6) C1A 0.043(8) 0.043(9) 0.039(9) 0.014(7) -0.015(7) -0.022(7) C2A 0.037(8) 0.028(8) 0.029(7) 0.000(6) -0.001(6) -0.005(6) C3A 0.052(9) 0.059(11) 0.031(8) 0.007(8) -0.016(7) -0.017(8) C4A 0.036(8) 0.030(8) 0.038(8) -0.006(6) -0.011(7) -0.002(6) C5A 0.033(7) 0.049(9) 0.033(8) -0.012(7) -0.015(6) -0.001(7) C6A 0.065(10) 0.036(9) 0.069(11) 0.017(8) -0.036(9) -0.028(8) C7A 0.059(11) 0.085(14) 0.169(18) 0.050(13) -0.056(12) -0.052(10) C8A 0.096(16) 0.098(18) 0.20(2) 0.043(16) -0.075(16) -0.052(14) C9A 0.17(2) 0.074(15) 0.16(2) 0.034(14) -0.139(18) -0.051(16) C10A 0.18(2) 0.072(15) 0.117(18) 0.002(14) -0.089(17) -0.022(16) C11A 0.097(14) 0.078(14) 0.091(14) 0.012(12) -0.049(12) -0.031(12) C12A 0.047(9) 0.034(9) 0.041(9) 0.014(7) -0.014(7) -0.020(7) C13A 0.050(9) 0.033(9) 0.045(9) -0.009(7) -0.006(7) -0.006(7) C14A 0.056(11) 0.079(15) 0.069(13) 0.004(11) -0.015(10) -0.031(11) C15A 0.044(10) 0.076(14) 0.065(12) -0.016(11) -0.010(9) 0.002(10) C16A 0.062(11) 0.052(11) 0.070(12) -0.021(9) -0.021(10) -0.005(9) C17A 0.055(10) 0.044(10) 0.062(11) 0.011(8) -0.019(9) -0.018(8) C18A 0.138(17) 0.057(12) 0.040(10) 0.002(9) -0.030(11) -0.034(12) C19A 0.068(12) 0.106(17) 0.096(16) 0.041(13) -0.044(12) -0.028(12) C20A 0.076(12) 0.046(11) 0.067(12) 0.028(9) -0.034(10) -0.012(9) C21A 0.19(2) 0.14(2) 0.070(14) 0.042(14) -0.073(16) -0.11(2) C22A 0.080(13) 0.133(19) 0.040(10) -0.005(11) -0.023(10) -0.037(13) C23A 0.136(19) 0.098(18) 0.087(16) -0.014(13) -0.074(15) 0.011(14) C24A 0.043(8) 0.030(8) 0.040(9) 0.004(7) -0.009(7) -0.017(7) C25A 0.032(8) 0.048(10) 0.037(8) 0.000(7) -0.008(7) -0.014(7) C26A 0.047(9) 0.068(11) 0.025(8) 0.001(7) -0.002(7) -0.032(8) C27A 0.036(8) 0.056(10) 0.039(9) 0.017(8) -0.015(7) -0.013(7) C28A 0.043(8) 0.029(8) 0.040(8) -0.002(7) 0.000(7) -0.008(7) C29A 0.048(9) 0.054(10) 0.022(7) 0.002(7) -0.010(7) -0.024(8) C30A 0.053(10) 0.069(12) 0.038(9) 0.008(8) -0.008(8) -0.039(9) C31A 0.062(11) 0.096(15) 0.041(10) 0.012(10) -0.023(9) -0.046(11) C32A 0.037(9) 0.075(14) 0.057(11) -0.024(10) 0.004(8) -0.006(9) C33A 0.048(10) 0.063(12) 0.074(13) 0.014(10) -0.020(9) -0.018(9) C34A 0.051(10) 0.048(10) 0.047(10) 0.000(8) -0.014(8) -0.017(8) C35A 0.055(9) 0.052(10) 0.028(8) -0.007(7) 0.003(7) -0.032(8) C36A 0.060(11) 0.058(11) 0.075(12) 0.005(10) 0.016(9) -0.020(9) C37A 0.100(16) 0.069(14) 0.117(19) 0.006(14) 0.018(13) -0.023(13) C38A 0.14(2) 0.079(16) 0.100(18) -0.006(14) 0.039(16) -0.042(15) C39A 0.125(16) 0.086(15) 0.063(12) 0.000(11) -0.008(12) -0.068(13) C40A 0.103(13) 0.072(13) 0.055(11) -0.004(9) -0.010(10) -0.051(11) C41A 0.110(16) 0.20(3) 0.046(11) -0.024(14) -0.001(11) -0.108(18) C42A 0.18(2) 0.049(13) 0.063(13) -0.011(10) -0.016(14) -0.028(14) C43A 0.083(13) 0.126(19) 0.028(9) -0.009(11) -0.018(9) 0.012(12) C44A 0.068(12) 0.080(15) 0.083(15) 0.003(12) 0.042(10) -0.013(11) C45A 0.080(12) 0.063(12) 0.048(10) 0.002(9) 0.007(9) -0.030(10) C46A 0.128(16) 0.103(17) 0.026(9) -0.018(10) -0.003(10) -0.058(14) C47A 0.15(2) 0.046(13) 0.13(2) -0.014(13) 0.018(16) -0.047(14) C48A 0.094(15) 0.054(14) 0.22(3) 0.073(16) -0.061(17) -0.020(12) C49A 0.24(3) 0.20(3) 0.065(14) 0.021(16) -0.033(17) -0.19(2) C50A 0.040(9) 0.064(12) 0.093(14) -0.008(10) 0.004(9) -0.017(9) C51A 0.061(11) 0.088(15) 0.097(16) -0.017(12) -0.037(11) 0.004(10) C52A 0.060(11) 0.079(14) 0.062(12) -0.021(10) -0.017(9) -0.007(10) C53A 0.043(9) 0.067(12) 0.051(10) -0.002(9) -0.012(8) -0.014(8) C54A 0.067(11) 0.061(12) 0.096(15) -0.010(11) -0.041(11) -0.014(10) C55A 0.039(9) 0.091(15) 0.088(14) 0.015(12) -0.005(9) -0.018(10) C56A 0.126(17) 0.058(13) 0.095(16) 0.022(11) -0.078(14) -0.002(12) C57A 0.102(16) 0.074(15) 0.16(2) 0.042(15) -0.020(15) -0.058(14) C58A 0.134(17) 0.036(11) 0.073(13) 0.002(10) -0.034(12) -0.020(11) Yb1B 0.0432(4) 0.0480(4) 0.0401(4) 0.0080(3) -0.0098(3) -0.0161(3) Yb2B 0.0464(4) 0.0366(4) 0.0385(4) 0.0050(3) -0.0118(3) -0.0141(3) Si1B 0.063(3) 0.052(3) 0.063(3) 0.022(3) -0.009(3) -0.029(3) Si2B 0.069(3) 0.046(3) 0.050(3) 0.014(2) -0.016(2) -0.027(2) Si3B 0.055(3) 0.140(6) 0.039(3) 0.015(3) -0.007(2) -0.040(4) Si4B 0.054(3) 0.050(3) 0.040(3) -0.002(2) 0.010(2) -0.019(2) Si5B 0.060(3) 0.055(3) 0.052(3) 0.014(2) -0.019(2) -0.023(2) Si6B 0.052(3) 0.050(3) 0.049(3) -0.002(2) -0.006(2) -0.016(2) Si7B 0.089(4) 0.086(4) 0.092(4) 0.031(4) -0.055(4) -0.040(4) Si8B 0.048(3) 0.046(3) 0.092(4) 0.013(3) -0.006(3) -0.007(2) N1B 0.050(7) 0.047(8) 0.060(9) 0.029(7) -0.014(7) -0.029(7) N2B 0.041(7) 0.051(8) 0.048(8) 0.018(6) -0.012(6) -0.029(6) N3B 0.049(7) 0.058(9) 0.033(7) 0.005(6) -0.019(6) -0.016(6) N4B 0.052(7) 0.025(6) 0.032(6) 0.007(5) -0.010(6) -0.010(6) N5B 0.042(7) 0.077(10) 0.027(7) 0.016(6) -0.010(6) -0.027(7) N6B 0.036(7) 0.056(8) 0.037(7) 0.011(6) -0.006(6) -0.023(6) N7B 0.046(7) 0.057(9) 0.042(7) -0.002(6) -0.002(6) -0.028(7) N8B 0.041(7) 0.047(8) 0.032(7) -0.001(6) 0.001(6) -0.020(6) N9B 0.049(7) 0.040(8) 0.040(7) 0.002(6) -0.017(6) -0.011(6) N10B 0.053(8) 0.053(9) 0.069(10) 0.002(7) -0.021(7) -0.021(7) C1B 0.046(9) 0.050(10) 0.048(10) 0.005(8) -0.005(8) -0.025(8) C2B 0.033(8) 0.041(9) 0.033(8) 0.010(7) -0.010(7) -0.008(7) C3B 0.029(7) 0.032(8) 0.048(9) 0.008(7) 0.003(7) -0.005(6) C4B 0.053(9) 0.049(10) 0.037(8) 0.019(7) -0.014(7) -0.028(8) C5B 0.050(9) 0.040(9) 0.024(7) 0.011(6) 0.002(7) -0.022(7) C6B 0.038(9) 0.035(9) 0.060(11) -0.011(8) -0.003(8) -0.009(7) C7B 0.045(10) 0.051(11) 0.087(14) 0.000(10) -0.015(10) -0.015(9) C8B 0.045(10) 0.044(11) 0.103(16) 0.006(11) -0.024(11) -0.010(9) C9B 0.058(12) 0.019(9) 0.15(2) 0.016(11) -0.009(13) -0.007(8) C10B 0.087(14) 0.050(12) 0.085(14) -0.006(10) -0.028(12) -0.025(11) C11B 0.047(10) 0.043(10) 0.068(12) 0.015(9) -0.019(9) -0.012(8) C12B 0.073(12) 0.044(10) 0.043(10) 0.000(8) -0.017(9) -0.017(9) C13B 0.093(14) 0.056(13) 0.096(16) -0.008(11) -0.052(13) -0.025(11) C14B 0.20(3) 0.038(12) 0.13(2) -0.005(13) -0.11(2) -0.025(17) C15B 0.19(3) 0.11(2) 0.24(4) 0.11(3) -0.18(4) -0.11(3) C16B 0.117(19) 0.16(3) 0.14(3) 0.09(2) -0.10(2) -0.10(2) C17B 0.072(13) 0.085(15) 0.080(14) 0.039(12) -0.034(12) -0.036(12) C18B 0.100(18) 0.070(17) 0.33(4) 0.11(2) -0.04(2) -0.034(14) C19B 0.19(2) 0.12(2) 0.13(2) 0.053(16) -0.082(18) -0.127(19) C20B 0.18(2) 0.113(19) 0.064(14) -0.002(13) 0.053(14) -0.102(18) C21B 0.091(15) 0.111(19) 0.110(18) 0.051(14) -0.014(13) -0.064(14) C22B 0.143(18) 0.025(10) 0.085(14) 0.001(9) -0.021(13) -0.029(11) C23B 0.091(13) 0.065(13) 0.075(13) 0.030(10) -0.034(11) -0.044(11) C24B 0.040(8) 0.046(9) 0.033(8) 0.011(7) -0.003(7) -0.024(7) C25B 0.040(8) 0.031(8) 0.056(10) 0.007(7) -0.022(8) -0.011(7) C26B 0.054(9) 0.053(10) 0.042(9) 0.008(8) -0.032(8) -0.025(8) C27B 0.053(9) 0.023(7) 0.034(8) 0.002(6) -0.001(7) -0.019(7) C28B 0.069(11) 0.042(10) 0.054(10) -0.001(8) -0.016(9) -0.031(9) C29B 0.042(9) 0.054(10) 0.030(8) -0.009(7) 0.003(7) -0.025(8) C30B 0.061(11) 0.058(12) 0.065(12) 0.001(9) -0.016(9) -0.029(10) C31B 0.062(12) 0.054(12) 0.101(16) -0.004(11) -0.033(11) -0.011(10) C32B 0.037(9) 0.055(12) 0.083(13) -0.008(10) -0.025(9) -0.002(8) C33B 0.061(11) 0.075(13) 0.066(12) 0.014(10) -0.032(10) -0.038(10) C34B 0.053(10) 0.029(9) 0.070(11) -0.008(8) -0.020(9) -0.007(7) C35B 0.059(10) 0.030(9) 0.057(11) -0.014(8) 0.006(9) -0.016(8) C36B 0.060(11) 0.036(10) 0.069(12) 0.000(9) -0.004(9) -0.002(8) C37B 0.077(14) 0.041(12) 0.13(2) -0.016(13) 0.003(14) 0.002(10) C38B 0.112(19) 0.051(14) 0.084(17) -0.035(12) 0.051(15) -0.032(14) C39B 0.100(17) 0.069(16) 0.114(19) -0.040(14) 0.018(15) -0.049(14) C40B 0.063(11) 0.081(15) 0.069(13) -0.024(11) 0.011(10) -0.043(11) C41B 0.111(18) 0.19(3) 0.055(14) 0.004(16) -0.016(13) 0.032(18) C42B 0.064(11) 0.122(18) 0.038(10) 0.007(11) -0.003(9) -0.037(12) C43B 0.15(2) 0.39(4) 0.050(13) 0.09(2) -0.038(14) -0.20(3) C44B 0.052(12) 0.14(2) 0.123(19) 0.062(16) -0.010(12) -0.028(13) C45B 0.089(14) 0.039(11) 0.121(18) 0.003(11) 0.051(12) -0.020(10) C46B 0.131(18) 0.16(2) 0.053(13) -0.032(13) 0.053(12) -0.087(18) C47B 0.17(2) 0.12(2) 0.086(16) -0.006(15) -0.091(17) -0.016(17) C48B 0.057(11) 0.097(15) 0.083(14) 0.048(12) -0.044(10) -0.024(11) C49B 0.074(13) 0.055(13) 0.15(2) 0.018(13) -0.032(13) -0.027(11) C50B 0.106(15) 0.061(13) 0.061(12) -0.015(10) -0.002(11) -0.022(11) C51B 0.074(12) 0.060(12) 0.070(13) 0.011(10) 0.004(10) -0.019(10) C52B 0.068(11) 0.051(11) 0.065(12) 0.002(9) -0.026(9) -0.010(9) C53B 0.34(4) 0.14(3) 0.23(3) 0.09(2) -0.25(3) -0.08(3) C54B 0.40(5) 0.36(5) 0.14(3) 0.11(3) -0.16(3) -0.34(4) C55B 0.14(2) 0.29(4) 0.11(2) -0.11(2) -0.032(18) -0.07(3) C56B 0.055(12) 0.107(19) 0.14(2) 0.018(16) -0.010(13) -0.031(12) C57B 0.100(14) 0.048(12) 0.075(13) -0.010(10) -0.008(11) -0.019(11) C58B 0.124(18) 0.039(12) 0.13(2) 0.003(12) 0.001(15) 0.007(12) _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 Yb1A N9A 2.184(11) . ? Yb1A N5A 2.279(10) . ? Yb1A N6A 2.292(10) . ? Yb1A N2A 2.295(12) . ? Yb1A N1A 2.300(10) . ? Yb1A C24A 2.689(13) . ? Yb1A C1A 2.694(14) . ? Yb1A Si6A 3.329(5) . ? Yb1A Si5A 3.346(5) . ? Yb2A N10A 2.194(11) . ? Yb2A N3A 2.260(11) . ? Yb2A N7A 2.301(11) . ? Yb2A N8A 2.310(11) . ? Yb2A N4A 2.314(10) . ? Yb2A C25A 2.699(15) . ? Yb2A C2A 2.709(13) . ? Yb2A Si7A 3.286(4) . ? Yb2A Si8A 3.391(5) . ? Si1A N1A 1.735(11) . ? Si1A C18A 1.843(16) . ? Si1A C20A 1.844(15) . ? Si1A C19A 1.867(16) . ? Si2A N3A 1.730(11) . ? Si2A C22A 1.820(16) . ? Si2A C21A 1.853(17) . ? Si2A C23A 1.868(18) . ? Si3A N5A 1.744(11) . ? Si3A C43A 1.829(15) . ? Si3A C41A 1.853(16) . ? Si3A C42A 1.853(17) . ? Si4A N7A 1.733(11) . ? Si4A C45A 1.857(15) . ? Si4A C46A 1.878(15) . ? Si4A C44A 1.891(17) . ? Si5A N9A 1.713(12) . ? Si5A C49A 1.832(18) . ? Si5A C47A 1.854(19) . ? Si5A C48A 1.880(16) . ? Si6A N9A 1.715(12) . ? Si6A C51A 1.862(16) . ? Si6A C52A 1.882(15) . ? Si6A C50A 1.886(16) . ? Si7A N10A 1.719(11) . ? Si7A C54A 1.847(16) . ? Si7A C55A 1.871(15) . ? Si7A C53A 1.886(15) . ? Si8A N10A 1.697(11) . ? Si8A C58A 1.854(17) . ? Si8A C56A 1.870(16) . ? Si8A C57A 1.883(16) . ? N1A C1A 1.346(15) . ? N2A C1A 1.314(16) . ? N2A C3A 1.477(16) . ? N3A C2A 1.371(15) . ? N4A C2A 1.331(15) . ? N4A C5A 1.443(15) . ? N5A C24A 1.345(16) . ? N6A C24A 1.299(15) . ? N6A C26A 1.458(15) . ? N7A C25A 1.362(16) . ? N8A C25A 1.287(16) . ? N8A C28A 1.458(15) . ? C1A C6A 1.491(19) . ? C2A C12A 1.485(17) . ? C3A C4A 1.527(17) . ? C3A H3A1 0.9900 . ? C3A H3A2 0.9900 . ? C4A C5A 1.523(16) . ? C4A H4A1 0.9900 . ? C4A H4A2 0.9900 . ? C5A H5A1 0.9900 . ? C5A H5A2 0.9900 . ? C6A C11A 1.35(2) . ? C6A C7A 1.39(2) . ? C7A C8A 1.38(3) . ? C7A H7A 0.9500 . ? C8A C9A 1.38(3) . ? C8A H8A 0.9500 . ? C9A C10A 1.40(3) . ? C9A H9A 0.9500 . ? C10A C11A 1.406(16) . ? C10A H10A 0.9500 . ? C11A H11A 0.9500 . ? C12A C17A 1.361(18) . ? C12A C13A 1.388(17) . ? C13A C14A 1.390(19) . ? C13A H13A 0.9500 . ? C14A C15A 1.355(15) . ? C14A H14A 0.9500 . ? C15A C16A 1.37(2) . ? C15A H15A 0.9500 . ? C16A C17A 1.371(19) . ? C16A H16A 0.9500 . ? C17A H17A 0.9500 . ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C20A H20A 0.9800 . ? C20A H20B 0.9800 . ? C20A H20C 0.9800 . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C22A H22A 0.9800 . ? C22A H22B 0.9800 . ? C22A H22C 0.9800 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C24A C29A 1.508(18) . ? C25A C35A 1.512(19) . ? C26A C27A 1.544(16) . ? C26A H26A 0.9900 . ? C26A H26B 0.9900 . ? C27A C28A 1.514(16) . ? C27A H27A 0.9900 . ? C27A H27B 0.9900 . ? C28A H28A 0.9900 . ? C28A H28B 0.9900 . ? C29A C30A 1.377(18) . ? C29A C34A 1.378(18) . ? C30A C31A 1.392(19) . ? C30A H30A 0.9500 . ? C31A C32A 1.36(2) . ? C31A H31A 0.9500 . ? C32A C33A 1.37(2) . ? C32A H32A 0.9500 . ? C33A C34A 1.398(18) . ? C33A H33A 0.9500 . ? C34A H34A 0.9500 . ? C35A C40A 1.33(2) . ? C35A C36A 1.36(2) . ? C36A C37A 1.42(3) . ? C36A H36A 0.9500 . ? C37A C38A 1.40(3) . ? C37A H37A 0.9500 . ? C38A C39A 1.36(3) . ? C38A H38A 0.9500 . ? C39A C40A 1.42(2) . ? C39A H39A 0.9500 . ? C40A H40A 0.9500 . ? C41A H41A 0.9800 . ? C41A H41B 0.9800 . ? C41A H41C 0.9800 . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? C43A H43A 0.9800 . ? C43A H43B 0.9800 . ? C43A H43C 0.9800 . ? C44A H44A 0.9800 . ? C44A H44B 0.9800 . ? C44A H44C 0.9800 . ? C45A H45A 0.9800 . ? C45A H45B 0.9800 . ? C45A H45C 0.9800 . ? C46A H46A 0.9800 . ? C46A H46B 0.9800 . ? C46A H46C 0.9800 . ? C47A H47A 0.9800 . ? C47A H47B 0.9800 . ? C47A H47C 0.9800 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C50A H50A 0.9800 . ? C50A H50B 0.9800 . ? C50A H50C 0.9800 . ? C51A H51A 0.9800 . ? C51A H51B 0.9800 . ? C51A H51C 0.9800 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C54A H54A 0.9800 . ? C54A H54B 0.9800 . ? C54A H54C 0.9800 . ? C55A H55A 0.9800 . ? C55A H55B 0.9800 . ? C55A H55C 0.9800 . ? C56A H56A 0.9800 . ? C56A H56B 0.9800 . ? C56A H56C 0.9800 . ? C57A H57A 0.9800 . ? C57A H57B 0.9800 . ? C57A H57C 0.9800 . ? C58A H58A 0.9800 . ? C58A H58B 0.9800 . ? C58A H58C 0.9800 . ? Yb1B N9B 2.194(11) . ? Yb1B N1B 2.258(13) . ? Yb1B N6B 2.289(11) . ? Yb1B N2B 2.311(11) . ? Yb1B N5B 2.323(10) . ? Yb1B C24B 2.707(13) . ? Yb1B C1B 2.714(16) . ? Yb1B Si6B 3.303(5) . ? Yb1B Si5B 3.381(5) . ? Yb2B N10B 2.191(12) . ? Yb2B N3B 2.274(12) . ? Yb2B N7B 2.277(12) . ? Yb2B N4B 2.287(11) . ? Yb2B N8B 2.289(11) . ? Yb2B C25B 2.707(15) . ? Yb2B C2B 2.709(15) . ? Yb2B Si8B 3.300(5) . ? Yb2B Si7B 3.361(5) . ? Si1B N1B 1.737(11) . ? Si1B C18B 1.84(2) . ? Si1B C20B 1.848(17) . ? Si1B C19B 1.878(18) . ? Si2B N3B 1.748(12) . ? Si2B C22B 1.849(17) . ? Si2B C23B 1.849(15) . ? Si2B C21B 1.860(16) . ? Si3B N5B 1.723(12) . ? Si3B C42B 1.853(16) . ? Si3B C43B 1.86(2) . ? Si3B C41B 1.89(2) . ? Si4B N7B 1.745(11) . ? Si4B C45B 1.830(16) . ? Si4B C46B 1.847(19) . ? Si4B C44B 1.847(17) . ? Si5B N9B 1.726(11) . ? Si5B C48B 1.853(16) . ? Si5B C49B 1.876(16) . ? Si5B C47B 1.890(18) . ? Si6B N9B 1.700(12) . ? Si6B C50B 1.854(16) . ? Si6B C51B 1.866(15) . ? Si6B C52B 1.888(14) . ? Si7B N10B 1.715(13) . ? Si7B C54B 1.789(19) . ? Si7B C55B 1.88(2) . ? Si7B C53B 1.90(2) . ? Si8B N10B 1.685(14) . ? Si8B C57B 1.846(18) . ? Si8B C56B 1.849(16) . ? Si8B C58B 1.897(17) . ? N1B C1B 1.365(16) . ? N2B C1B 1.366(17) . ? N2B C3B 1.458(14) . ? N3B C2B 1.318(15) . ? N4B C2B 1.346(16) . ? N4B C5B 1.451(15) . ? N5B C24B 1.333(16) . ? N6B C24B 1.316(15) . ? N6B C26B 1.468(15) . ? N7B C25B 1.338(16) . ? N8B C25B 1.317(16) . ? N8B C28B 1.478(15) . ? C1B C6B 1.465(19) . ? C2B C12B 1.46(2) . ? C3B C4B 1.516(16) . ? C3B H3B1 0.9900 . ? C3B H3B2 0.9900 . ? C4B C5B 1.503(18) . ? C4B H4B1 0.9900 . ? C4B H4B2 0.9900 . ? C5B H5B1 0.9900 . ? C5B H5B2 0.9900 . ? C6B C11B 1.37(2) . ? C6B C7B 1.379(19) . ? C7B C8B 1.35(2) . ? C7B H7B 0.9500 . ? C8B C9B 1.36(2) . ? C8B H8B 0.9500 . ? C9B C10B 1.39(2) . ? C9B H9B 0.9500 . ? C10B C11B 1.36(2) . ? C10B H10B 0.9500 . ? C11B H11B 0.9500 . ? C12B C17B 1.35(2) . ? C12B C13B 1.38(2) . ? C13B C14B 1.38(3) . ? C13B H13B 0.9500 . ? C14B C15B 1.43(3) . ? C14B H14B 0.9500 . ? C15B C16B 1.370(18) . ? C15B H15B 0.9500 . ? C16B C17B 1.38(2) . ? C16B H16B 0.9500 . ? C17B H17B 0.9500 . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? C20B H20D 0.9800 . ? C20B H20E 0.9800 . ? C20B H20F 0.9800 . ? C21B H21D 0.9800 . ? C21B H21E 0.9800 . ? C21B H21F 0.9800 . ? C22B H22D 0.9800 . ? C22B H22E 0.9800 . ? C22B H22F 0.9800 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24B C29B 1.493(18) . ? C25B C35B 1.501(19) . ? C26B C27B 1.502(17) . ? C26B H26C 0.9900 . ? C26B H26D 0.9900 . ? C27B C28B 1.496(17) . ? C27B H27C 0.9900 . ? C27B H27D 0.9900 . ? C28B H28C 0.9900 . ? C28B H28D 0.9900 . ? C29B C34B 1.367(18) . ? C29B C30B 1.383(19) . ? C30B C31B 1.41(2) . ? C30B H30B 0.9500 . ? C31B C32B 1.36(2) . ? C31B H31B 0.9500 . ? C32B C33B 1.38(2) . ? C32B H32B 0.9500 . ? C33B C34B 1.393(19) . ? C33B H33B 0.9500 . ? C34B H34B 0.9500 . ? C35B C36B 1.33(2) . ? C35B C40B 1.38(2) . ? C36B C37B 1.36(2) . ? C36B H36B 0.9500 . ? C37B C38B 1.38(3) . ? C37B H37B 0.9500 . ? C38B C39B 1.373(17) . ? C38B H38B 0.9500 . ? C39B C40B 1.39(2) . ? C39B H39B 0.9500 . ? C40B H40B 0.9500 . ? C41B H41D 0.9800 . ? C41B H41E 0.9800 . ? C41B H41F 0.9800 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? C43B H43D 0.9800 . ? C43B H43E 0.9800 . ? C43B H43F 0.9800 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C44B H44F 0.9800 . ? C45B H45D 0.9800 . ? C45B H45E 0.9800 . ? C45B H45F 0.9800 . ? C46B H46D 0.9800 . ? C46B H46E 0.9800 . ? C46B H46F 0.9800 . ? C47B H47D 0.9800 . ? C47B H47E 0.9800 . ? C47B H47F 0.9800 . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C50B H50D 0.9800 . ? C50B H50E 0.9800 . ? C50B H50F 0.9800 . ? C51B H51D 0.9800 . ? C51B H51E 0.9800 . ? C51B H51F 0.9800 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C55B H55D 0.9800 . ? C55B H55E 0.9800 . ? C55B H55F 0.9800 . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? C57B H57D 0.9800 . ? C57B H57E 0.9800 . ? C57B H57F 0.9800 . ? C58B H58D 0.9800 . ? C58B H58E 0.9800 . ? C58B H58F 0.9800 . ? O1A C59A 1.511(13) . ? O1A C61A 1.512(13) . ? C59A C60A 1.511(13) . ? C61A C62A 1.513(13) . ? O1B C61B 1.514(13) . ? O1B C59B 1.515(13) . ? C59B C60B 1.514(13) . ? C61B C62B 1.517(13) . ? C63 C64 1.514(13) . ? C64 C65 1.513(13) . ? C65 C66 1.517(13) . ? C66 C67 1.518(13) . ? C66 C68 2.02(7) . ? C67 C68 1.517(13) . ? 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 N9A Yb1A N5A 129.3(4) . . ? N9A Yb1A N6A 101.2(4) . . ? N5A Yb1A N6A 58.8(4) . . ? N9A Yb1A N2A 133.7(4) . . ? N5A Yb1A N2A 96.3(4) . . ? N6A Yb1A N2A 96.0(4) . . ? N9A Yb1A N1A 108.1(4) . . ? N5A Yb1A N1A 104.6(4) . . ? N6A Yb1A N1A 150.1(4) . . ? N2A Yb1A N1A 59.0(4) . . ? N9A Yb1A C24A 117.2(4) . . ? N5A Yb1A C24A 30.0(4) . . ? N6A Yb1A C24A 28.9(4) . . ? N2A Yb1A C24A 98.0(4) . . ? N1A Yb1A C24A 131.0(4) . . ? N9A Yb1A C1A 126.7(4) . . ? N5A Yb1A C1A 100.4(4) . . ? N6A Yb1A C1A 123.0(4) . . ? N2A Yb1A C1A 29.2(4) . . ? N1A Yb1A C1A 30.0(4) . . ? C24A Yb1A C1A 115.7(4) . . ? N9A Yb1A Si6A 27.4(3) . . ? N5A Yb1A Si6A 155.7(3) . . ? N6A Yb1A Si6A 109.1(3) . . ? N2A Yb1A Si6A 106.3(3) . . ? N1A Yb1A Si6A 94.7(3) . . ? C24A Yb1A Si6A 134.3(3) . . ? C1A Yb1A Si6A 103.7(3) . . ? N9A Yb1A Si5A 26.9(3) . . ? N5A Yb1A Si5A 102.7(3) . . ? N6A Yb1A Si5A 90.9(3) . . ? N2A Yb1A Si5A 160.6(3) . . ? N1A Yb1A Si5A 118.1(3) . . ? C24A Yb1A Si5A 96.7(3) . . ? C1A Yb1A Si5A 145.6(3) . . ? Si6A Yb1A Si5A 54.32(12) . . ? N10A Yb2A N3A 124.3(4) . . ? N10A Yb2A N7A 109.6(4) . . ? N3A Yb2A N7A 105.5(4) . . ? N10A Yb2A N8A 137.2(4) . . ? N3A Yb2A N8A 98.0(4) . . ? N7A Yb2A N8A 58.6(4) . . ? N10A Yb2A N4A 99.3(4) . . ? N3A Yb2A N4A 59.7(4) . . ? N7A Yb2A N4A 150.6(4) . . ? N8A Yb2A N4A 96.3(4) . . ? N10A Yb2A C25A 129.7(4) . . ? N3A Yb2A C25A 101.7(4) . . ? N7A Yb2A C25A 30.3(4) . . ? N8A Yb2A C25A 28.4(4) . . ? N4A Yb2A C25A 122.8(4) . . ? N10A Yb2A C2A 114.1(4) . . ? N3A Yb2A C2A 30.3(4) . . ? N7A Yb2A C2A 131.6(4) . . ? N8A Yb2A C2A 98.7(4) . . ? N4A Yb2A C2A 29.4(4) . . ? C25A Yb2A C2A 116.0(4) . . ? N10A Yb2A Si7A 28.6(3) . . ? N3A Yb2A Si7A 151.9(3) . . ? N7A Yb2A Si7A 96.3(3) . . ? N8A Yb2A Si7A 108.6(3) . . ? N4A Yb2A Si7A 107.1(3) . . ? C25A Yb2A Si7A 106.0(3) . . ? C2A Yb2A Si7A 132.1(3) . . ? N10A Yb2A Si8A 25.5(3) . . ? N3A Yb2A Si8A 98.9(3) . . ? N7A Yb2A Si8A 120.1(3) . . ? N8A Yb2A Si8A 162.6(3) . . ? N4A Yb2A Si8A 88.5(3) . . ? C25A Yb2A Si8A 148.3(3) . . ? C2A Yb2A Si8A 93.7(3) . . ? Si7A Yb2A Si8A 54.07(11) . . ? N1A Si1A C18A 115.0(7) . . ? N1A Si1A C20A 105.8(6) . . ? C18A Si1A C20A 107.1(8) . . ? N1A Si1A C19A 111.2(7) . . ? C18A Si1A C19A 109.3(9) . . ? C20A Si1A C19A 108.1(8) . . ? N3A Si2A C22A 105.0(7) . . ? N3A Si2A C21A 110.9(7) . . ? C22A Si2A C21A 108.5(9) . . ? N3A Si2A C23A 115.5(7) . . ? C22A Si2A C23A 108.6(9) . . ? C21A Si2A C23A 108.1(10) . . ? N5A Si3A C43A 106.0(6) . . ? N5A Si3A C41A 114.3(7) . . ? C43A Si3A C41A 106.5(9) . . ? N5A Si3A C42A 110.5(7) . . ? C43A Si3A C42A 107.4(10) . . ? C41A Si3A C42A 111.7(10) . . ? N7A Si4A C45A 104.9(6) . . ? N7A Si4A C46A 115.3(7) . . ? C45A Si4A C46A 106.8(8) . . ? N7A Si4A C44A 110.9(7) . . ? C45A Si4A C44A 108.8(8) . . ? C46A Si4A C44A 109.8(9) . . ? N9A Si5A C49A 113.1(7) . . ? N9A Si5A C47A 108.0(7) . . ? C49A Si5A C47A 108.8(11) . . ? N9A Si5A C48A 113.5(7) . . ? C49A Si5A C48A 107.5(11) . . ? C47A Si5A C48A 105.5(10) . . ? N9A Si5A Yb1A 35.3(4) . . ? C49A Si5A Yb1A 115.1(7) . . ? C47A Si5A Yb1A 74.6(6) . . ? C48A Si5A Yb1A 134.9(7) . . ? N9A Si6A C51A 113.1(7) . . ? N9A Si6A C52A 114.3(7) . . ? C51A Si6A C52A 107.3(8) . . ? N9A Si6A C50A 109.3(6) . . ? C51A Si6A C50A 106.4(8) . . ? C52A Si6A C50A 105.9(8) . . ? N9A Si6A Yb1A 35.9(4) . . ? C51A Si6A Yb1A 123.9(6) . . ? C52A Si6A Yb1A 127.1(5) . . ? C50A Si6A Yb1A 73.5(5) . . ? N10A Si7A C54A 113.7(7) . . ? N10A Si7A C55A 114.1(7) . . ? C54A Si7A C55A 106.2(8) . . ? N10A Si7A C53A 109.0(6) . . ? C54A Si7A C53A 107.8(7) . . ? C55A Si7A C53A 105.5(7) . . ? N10A Si7A Yb2A 37.7(4) . . ? C54A Si7A Yb2A 127.8(5) . . ? C55A Si7A Yb2A 124.8(6) . . ? C53A Si7A Yb2A 71.3(4) . . ? N10A Si8A C58A 112.0(7) . . ? N10A Si8A C56A 109.8(7) . . ? C58A Si8A C56A 106.7(9) . . ? N10A Si8A C57A 114.2(7) . . ? C58A Si8A C57A 107.6(9) . . ? C56A Si8A C57A 106.1(9) . . ? N10A Si8A Yb2A 33.8(4) . . ? C58A Si8A Yb2A 105.4(6) . . ? C56A Si8A Yb2A 81.1(6) . . ? C57A Si8A Yb2A 142.2(7) . . ? C1A N1A Si1A 130.2(10) . . ? C1A N1A Yb1A 91.5(8) . . ? Si1A N1A Yb1A 137.5(6) . . ? C1A N2A C3A 122.3(12) . . ? C1A N2A Yb1A 92.5(9) . . ? C3A N2A Yb1A 144.3(9) . . ? C2A N3A Si2A 128.8(10) . . ? C2A N3A Yb2A 93.3(8) . . ? Si2A N3A Yb2A 137.7(6) . . ? C2A N4A C5A 120.7(11) . . ? C2A N4A Yb2A 92.0(8) . . ? C5A N4A Yb2A 146.7(8) . . ? C24A N5A Si3A 131.1(9) . . ? C24A N5A Yb1A 92.1(8) . . ? Si3A N5A Yb1A 136.8(6) . . ? C24A N6A C26A 121.0(11) . . ? C24A N6A Yb1A 92.8(8) . . ? C26A N6A Yb1A 145.5(9) . . ? C25A N7A Si4A 129.8(10) . . ? C25A N7A Yb2A 91.2(8) . . ? Si4A N7A Yb2A 137.8(6) . . ? C25A N8A C28A 122.6(13) . . ? C25A N8A Yb2A 92.8(9) . . ? C28A N8A Yb2A 143.3(9) . . ? Si5A N9A Si6A 125.4(7) . . ? Si5A N9A Yb1A 117.8(6) . . ? Si6A N9A Yb1A 116.8(6) . . ? Si8A N10A Si7A 125.4(7) . . ? Si8A N10A Yb2A 120.7(5) . . ? Si7A N10A Yb2A 113.6(6) . . ? N2A C1A N1A 116.7(13) . . ? N2A C1A C6A 123.8(13) . . ? N1A C1A C6A 119.5(12) . . ? N2A C1A Yb1A 58.3(7) . . ? N1A C1A Yb1A 58.6(7) . . ? C6A C1A Yb1A 174.3(11) . . ? N4A C2A N3A 114.9(11) . . ? N4A C2A C12A 123.9(12) . . ? N3A C2A C12A 121.2(12) . . ? N4A C2A Yb2A 58.6(7) . . ? N3A C2A Yb2A 56.4(6) . . ? C12A C2A Yb2A 176.6(9) . . ? N2A C3A C4A 110.8(11) . . ? N2A C3A H3A1 109.5 . . ? C4A C3A H3A1 109.5 . . ? N2A C3A H3A2 109.5 . . ? C4A C3A H3A2 109.5 . . ? H3A1 C3A H3A2 108.1 . . ? C5A C4A C3A 113.2(11) . . ? C5A C4A H4A1 108.9 . . ? C3A C4A H4A1 108.9 . . ? C5A C4A H4A2 108.9 . . ? C3A C4A H4A2 108.9 . . ? H4A1 C4A H4A2 107.7 . . ? N4A C5A C4A 111.6(11) . . ? N4A C5A H5A1 109.3 . . ? C4A C5A H5A1 109.3 . . ? N4A C5A H5A2 109.3 . . ? C4A C5A H5A2 109.3 . . ? H5A1 C5A H5A2 108.0 . . ? C11A C6A C7A 119.5(18) . . ? C11A C6A C1A 122.9(16) . . ? C7A C6A C1A 117.6(17) . . ? C8A C7A C6A 121(2) . . ? C8A C7A H7A 119.4 . . ? C6A C7A H7A 119.4 . . ? C7A C8A C9A 116(3) . . ? C7A C8A H8A 121.9 . . ? C9A C8A H8A 121.9 . . ? C8A C9A C10A 126(2) . . ? C8A C9A H9A 117.0 . . ? C10A C9A H9A 117.0 . . ? C9A C10A C11A 113(2) . . ? C9A C10A H10A 123.5 . . ? C11A C10A H10A 123.5 . . ? C6A C11A C10A 124(2) . . ? C6A C11A H11A 118.1 . . ? C10A C11A H11A 118.1 . . ? C17A C12A C13A 117.8(14) . . ? C17A C12A C2A 121.9(13) . . ? C13A C12A C2A 119.8(13) . . ? C12A C13A C14A 120.6(14) . . ? C12A C13A H13A 119.7 . . ? C14A C13A H13A 119.7 . . ? C15A C14A C13A 119.0(16) . . ? C15A C14A H14A 120.5 . . ? C13A C14A H14A 120.5 . . ? C14A C15A C16A 121.7(16) . . ? C14A C15A H15A 119.1 . . ? C16A C15A H15A 119.1 . . ? C15A C16A C17A 118.3(16) . . ? C15A C16A H16A 120.8 . . ? C17A C16A H16A 120.8 . . ? C12A C17A C16A 122.5(15) . . ? C12A C17A H17A 118.8 . . ? C16A C17A H17A 118.8 . . ? Si1A C18A H18A 109.5 . . ? Si1A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? Si1A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? Si1A C19A H19A 109.5 . . ? Si1A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? Si1A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? Si1A C20A H20A 109.5 . . ? Si1A C20A H20B 109.5 . . ? H20A C20A H20B 109.5 . . ? Si1A C20A H20C 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? Si2A C21A H21A 109.5 . . ? Si2A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? Si2A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? Si2A C22A H22A 109.5 . . ? Si2A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? Si2A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? Si2A C23A H23A 109.5 . . ? Si2A C23A H23B 109.5 . . ? H23A C23A H23B 109.5 . . ? Si2A C23A H23C 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? N6A C24A N5A 116.2(12) . . ? N6A C24A C29A 123.7(13) . . ? N5A C24A C29A 120.1(12) . . ? N6A C24A Yb1A 58.4(7) . . ? N5A C24A Yb1A 57.9(6) . . ? C29A C24A Yb1A 176.9(10) . . ? N8A C25A N7A 117.0(14) . . ? N8A C25A C35A 124.6(13) . . ? N7A C25A C35A 118.4(12) . . ? N8A C25A Yb2A 58.7(8) . . ? N7A C25A Yb2A 58.5(7) . . ? C35A C25A Yb2A 174.0(10) . . ? N6A C26A C27A 113.3(11) . . ? N6A C26A H26A 108.9 . . ? C27A C26A H26A 108.9 . . ? N6A C26A H26B 108.9 . . ? C27A C26A H26B 108.9 . . ? H26A C26A H26B 107.7 . . ? C28A C27A C26A 112.8(11) . . ? C28A C27A H27A 109.0 . . ? C26A C27A H27A 109.0 . . ? C28A C27A H27B 109.0 . . ? C26A C27A H27B 109.0 . . ? H27A C27A H27B 107.8 . . ? N8A C28A C27A 113.8(11) . . ? N8A C28A H28A 108.8 . . ? C27A C28A H28A 108.8 . . ? N8A C28A H28B 108.8 . . ? C27A C28A H28B 108.8 . . ? H28A C28A H28B 107.7 . . ? C30A C29A C34A 121.0(14) . . ? C30A C29A C24A 118.6(13) . . ? C34A C29A C24A 119.9(13) . . ? C29A C30A C31A 119.8(16) . . ? C29A C30A H30A 120.1 . . ? C31A C30A H30A 120.1 . . ? C32A C31A C30A 118.7(16) . . ? C32A C31A H31A 120.6 . . ? C30A C31A H31A 120.6 . . ? C31A C32A C33A 122.5(15) . . ? C31A C32A H32A 118.7 . . ? C33A C32A H32A 118.7 . . ? C32A C33A C34A 119.1(16) . . ? C32A C33A H33A 120.5 . . ? C34A C33A H33A 120.5 . . ? C29A C34A C33A 118.8(14) . . ? C29A C34A H34A 120.6 . . ? C33A C34A H34A 120.6 . . ? C40A C35A C36A 119.6(17) . . ? C40A C35A C25A 122.7(16) . . ? C36A C35A C25A 117.6(15) . . ? C35A C36A C37A 123(2) . . ? C35A C36A H36A 118.4 . . ? C37A C36A H36A 118.4 . . ? C38A C37A C36A 112(2) . . ? C38A C37A H37A 124.1 . . ? C36A C37A H37A 124.1 . . ? C39A C38A C37A 128(3) . . ? C39A C38A H38A 115.8 . . ? C37A C38A H38A 115.8 . . ? C38A C39A C40A 113(2) . . ? C38A C39A H39A 123.5 . . ? C40A C39A H39A 123.5 . . ? C35A C40A C39A 123(2) . . ? C35A C40A H40A 118.3 . . ? C39A C40A H40A 118.3 . . ? Si3A C41A H41A 109.5 . . ? Si3A C41A H41B 109.5 . . ? H41A C41A H41B 109.5 . . ? Si3A C41A H41C 109.5 . . ? H41A C41A H41C 109.5 . . ? H41B C41A H41C 109.5 . . ? Si3A C42A H42A 109.5 . . ? Si3A C42A H42B 109.5 . . ? H42A C42A H42B 109.5 . . ? Si3A C42A H42C 109.5 . . ? H42A C42A H42C 109.5 . . ? H42B C42A H42C 109.5 . . ? Si3A C43A H43A 109.5 . . ? Si3A C43A H43B 109.5 . . ? H43A C43A H43B 109.5 . . ? Si3A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? Si4A C44A H44A 109.5 . . ? Si4A C44A H44B 109.5 . . ? H44A C44A H44B 109.5 . . ? Si4A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? Si4A C45A H45A 109.5 . . ? Si4A C45A H45B 109.5 . . ? H45A C45A H45B 109.5 . . ? Si4A C45A H45C 109.5 . . ? H45A C45A H45C 109.5 . . ? H45B C45A H45C 109.5 . . ? Si4A C46A H46A 109.5 . . ? Si4A C46A H46B 109.5 . . ? H46A C46A H46B 109.5 . . ? Si4A C46A H46C 109.5 . . ? H46A C46A H46C 109.5 . . ? H46B C46A H46C 109.5 . . ? Si5A C47A H47A 109.5 . . ? Si5A C47A H47B 109.5 . . ? H47A C47A H47B 109.5 . . ? Si5A C47A H47C 109.5 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.5 . . ? Si5A C48A H48A 109.5 . . ? Si5A C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? Si5A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? Si5A C49A H49A 109.5 . . ? Si5A C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? Si5A C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? Si6A C50A H50A 109.5 . . ? Si6A C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? Si6A C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? Si6A C51A H51A 109.5 . . ? Si6A C51A H51B 109.5 . . ? H51A C51A H51B 109.5 . . ? Si6A C51A H51C 109.5 . . ? H51A C51A H51C 109.5 . . ? H51B C51A H51C 109.5 . . ? Si6A C52A H52A 109.5 . . ? Si6A C52A H52B 109.5 . . ? H52A C52A H52B 109.5 . . ? Si6A C52A H52C 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? Si7A C53A H53A 109.5 . . ? Si7A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? Si7A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? Si7A C54A H54A 109.5 . . ? Si7A C54A H54B 109.5 . . ? H54A C54A H54B 109.5 . . ? Si7A C54A H54C 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? Si7A C55A H55A 109.5 . . ? Si7A C55A H55B 109.5 . . ? H55A C55A H55B 109.5 . . ? Si7A C55A H55C 109.5 . . ? H55A C55A H55C 109.5 . . ? H55B C55A H55C 109.5 . . ? Si8A C56A H56A 109.5 . . ? Si8A C56A H56B 109.5 . . ? H56A C56A H56B 109.5 . . ? Si8A C56A H56C 109.5 . . ? H56A C56A H56C 109.5 . . ? H56B C56A H56C 109.5 . . ? Si8A C57A H57A 109.5 . . ? Si8A C57A H57B 109.5 . . ? H57A C57A H57B 109.5 . . ? Si8A C57A H57C 109.5 . . ? H57A C57A H57C 109.5 . . ? H57B C57A H57C 109.5 . . ? Si8A C58A H58A 109.5 . . ? Si8A C58A H58B 109.5 . . ? H58A C58A H58B 109.5 . . ? Si8A C58A H58C 109.5 . . ? H58A C58A H58C 109.5 . . ? H58B C58A H58C 109.5 . . ? N9B Yb1B N1B 125.3(4) . . ? N9B Yb1B N6B 135.8(4) . . ? N1B Yb1B N6B 98.4(4) . . ? N9B Yb1B N2B 99.5(4) . . ? N1B Yb1B N2B 60.3(4) . . ? N6B Yb1B N2B 96.4(4) . . ? N9B Yb1B N5B 107.7(4) . . ? N1B Yb1B N5B 107.3(4) . . ? N6B Yb1B N5B 58.5(4) . . ? N2B Yb1B N5B 151.7(4) . . ? N9B Yb1B C24B 126.8(4) . . ? N1B Yb1B C24B 103.7(4) . . ? N6B Yb1B C24B 29.0(4) . . ? N2B Yb1B C24B 124.2(4) . . ? N5B Yb1B C24B 29.5(4) . . ? N9B Yb1B C1B 114.1(4) . . ? N1B Yb1B C1B 30.1(4) . . ? N6B Yb1B C1B 100.1(4) . . ? N2B Yb1B C1B 30.2(4) . . ? N5B Yb1B C1B 133.8(4) . . ? C24B Yb1B C1B 118.8(4) . . ? N9B Yb1B Si6B 27.7(3) . . ? N1B Yb1B Si6B 151.8(3) . . ? N6B Yb1B Si6B 108.2(3) . . ? N2B Yb1B Si6B 106.2(3) . . ? N5B Yb1B Si6B 94.9(3) . . ? C24B Yb1B Si6B 104.2(3) . . ? C1B Yb1B Si6B 131.3(3) . . ? N9B Yb1B Si5B 26.6(3) . . ? N1B Yb1B Si5B 98.8(3) . . ? N6B Yb1B Si5B 162.3(3) . . ? N2B Yb1B Si5B 88.7(3) . . ? N5B Yb1B Si5B 119.2(3) . . ? C24B Yb1B Si5B 146.4(3) . . ? C1B Yb1B Si5B 92.9(3) . . ? Si6B Yb1B Si5B 54.17(12) . . ? N10B Yb2B N3B 108.3(4) . . ? N10B Yb2B N7B 127.4(4) . . ? N3B Yb2B N7B 105.1(4) . . ? N10B Yb2B N4B 135.8(4) . . ? N3B Yb2B N4B 58.6(4) . . ? N7B Yb2B N4B 96.2(4) . . ? N10B Yb2B N8B 101.0(4) . . ? N3B Yb2B N8B 150.2(4) . . ? N7B Yb2B N8B 58.6(4) . . ? N4B Yb2B N8B 96.2(4) . . ? N10B Yb2B C25B 116.7(4) . . ? N3B Yb2B C25B 130.8(4) . . ? N7B Yb2B C25B 29.6(4) . . ? N4B Yb2B C25B 97.6(4) . . ? N8B Yb2B C25B 29.0(4) . . ? N10B Yb2B C2B 128.4(4) . . ? N3B Yb2B C2B 29.0(4) . . ? N7B Yb2B C2B 99.6(4) . . ? N4B Yb2B C2B 29.8(3) . . ? N8B Yb2B C2B 123.4(4) . . ? C25B Yb2B C2B 114.8(4) . . ? N10B Yb2B Si8B 27.3(4) . . ? N3B Yb2B Si8B 96.9(3) . . ? N7B Yb2B Si8B 153.0(3) . . ? N4B Yb2B Si8B 108.6(3) . . ? N8B Yb2B Si8B 107.1(3) . . ? C25B Yb2B Si8B 132.3(3) . . ? C2B Yb2B Si8B 107.1(3) . . ? N10B Yb2B Si7B 26.7(4) . . ? N3B Yb2B Si7B 118.3(3) . . ? N7B Yb2B Si7B 101.0(3) . . ? N4B Yb2B Si7B 162.5(3) . . ? N8B Yb2B Si7B 90.5(3) . . ? C25B Yb2B Si7B 96.1(3) . . ? C2B Yb2B Si7B 146.0(3) . . ? Si8B Yb2B Si7B 53.94(16) . . ? N1B Si1B C18B 115.3(8) . . ? N1B Si1B C20B 104.2(8) . . ? C18B Si1B C20B 107.0(12) . . ? N1B Si1B C19B 109.6(7) . . ? C18B Si1B C19B 110.6(12) . . ? C20B Si1B C19B 109.8(10) . . ? N3B Si2B C22B 110.8(7) . . ? N3B Si2B C23B 105.0(6) . . ? C22B Si2B C23B 108.3(9) . . ? N3B Si2B C21B 116.9(7) . . ? C22B Si2B C21B 106.6(9) . . ? C23B Si2B C21B 109.1(8) . . ? N5B Si3B C42B 106.7(6) . . ? N5B Si3B C43B 113.4(9) . . ? C42B Si3B C43B 107.1(8) . . ? N5B Si3B C41B 112.0(8) . . ? C42B Si3B C41B 108.5(10) . . ? C43B Si3B C41B 108.9(12) . . ? N7B Si4B C45B 105.7(7) . . ? N7B Si4B C46B 112.6(7) . . ? C45B Si4B C46B 108.9(10) . . ? N7B Si4B C44B 111.6(7) . . ? C45B Si4B C44B 107.6(10) . . ? C46B Si4B C44B 110.1(11) . . ? N9B Si5B C48B 111.2(6) . . ? N9B Si5B C49B 109.8(7) . . ? C48B Si5B C49B 107.7(8) . . ? N9B Si5B C47B 113.4(8) . . ? C48B Si5B C47B 108.1(10) . . ? C49B Si5B C47B 106.5(10) . . ? N9B Si5B Yb1B 34.7(4) . . ? C48B Si5B Yb1B 106.1(6) . . ? C49B Si5B Yb1B 79.7(6) . . ? C47B Si5B Yb1B 141.2(7) . . ? N9B Si6B C50B 113.4(7) . . ? N9B Si6B C51B 112.1(7) . . ? C50B Si6B C51B 108.0(8) . . ? N9B Si6B C52B 107.7(7) . . ? C50B Si6B C52B 107.5(8) . . ? C51B Si6B C52B 107.9(7) . . ? N9B Si6B Yb1B 36.8(4) . . ? C50B Si6B Yb1B 125.4(6) . . ? C51B Si6B Yb1B 124.7(6) . . ? C52B Si6B Yb1B 70.9(5) . . ? N10B Si7B C54B 112.7(9) . . ? N10B Si7B C55B 109.1(8) . . ? C54B Si7B C55B 112.0(14) . . ? N10B Si7B C53B 113.7(10) . . ? C54B Si7B C53B 106.4(14) . . ? C55B Si7B C53B 102.5(14) . . ? N10B Si7B Yb2B 35.1(4) . . ? C54B Si7B Yb2B 116.2(9) . . ? C55B Si7B Yb2B 76.2(7) . . ? C53B Si7B Yb2B 134.5(8) . . ? N10B Si8B C57B 107.9(7) . . ? N10B Si8B C56B 116.0(9) . . ? C57B Si8B C56B 106.3(9) . . ? N10B Si8B C58B 112.3(8) . . ? C57B Si8B C58B 107.7(9) . . ? C56B Si8B C58B 106.3(9) . . ? N10B Si8B Yb2B 36.6(4) . . ? C57B Si8B Yb2B 71.3(5) . . ? C56B Si8B Yb2B 127.0(7) . . ? C58B Si8B Yb2B 125.3(7) . . ? C1B N1B Si1B 129.6(11) . . ? C1B N1B Yb1B 93.8(9) . . ? Si1B N1B Yb1B 136.4(7) . . ? C1B N2B C3B 120.7(12) . . ? C1B N2B Yb1B 91.4(8) . . ? C3B N2B Yb1B 147.0(9) . . ? C2B N3B Si2B 127.0(10) . . ? C2B N3B Yb2B 94.1(9) . . ? Si2B N3B Yb2B 138.2(6) . . ? C2B N4B C5B 121.7(11) . . ? C2B N4B Yb2B 92.8(8) . . ? C5B N4B Yb2B 143.3(9) . . ? C24B N5B Si3B 131.4(10) . . ? C24B N5B Yb1B 91.4(8) . . ? Si3B N5B Yb1B 136.2(6) . . ? C24B N6B C26B 123.1(11) . . ? C24B N6B Yb1B 93.4(8) . . ? C26B N6B Yb1B 142.8(9) . . ? C25B N7B Si4B 130.8(11) . . ? C25B N7B Yb2B 93.3(9) . . ? Si4B N7B Yb2B 135.9(7) . . ? C25B N8B C28B 119.7(12) . . ? C25B N8B Yb2B 93.4(8) . . ? C28B N8B Yb2B 146.8(9) . . ? Si6B N9B Si5B 125.4(7) . . ? Si6B N9B Yb1B 115.5(6) . . ? Si5B N9B Yb1B 118.8(6) . . ? Si8B N10B Si7B 125.4(7) . . ? Si8B N10B Yb2B 116.2(7) . . ? Si7B N10B Yb2B 118.2(7) . . ? N1B C1B N2B 114.3(13) . . ? N1B C1B C6B 121.7(14) . . ? N2B C1B C6B 124.0(13) . . ? N1B C1B Yb1B 56.1(8) . . ? N2B C1B Yb1B 58.4(8) . . ? C6B C1B Yb1B 174.4(11) . . ? N3B C2B N4B 113.7(13) . . ? N3B C2B C12B 123.0(13) . . ? N4B C2B C12B 123.3(12) . . ? N3B C2B Yb2B 56.8(8) . . ? N4B C2B Yb2B 57.5(7) . . ? C12B C2B Yb2B 172.9(11) . . ? N2B C3B C4B 111.6(10) . . ? N2B C3B H3B1 109.3 . . ? C4B C3B H3B1 109.3 . . ? N2B C3B H3B2 109.3 . . ? C4B C3B H3B2 109.3 . . ? H3B1 C3B H3B2 108.0 . . ? C5B C4B C3B 114.4(12) . . ? C5B C4B H4B1 108.7 . . ? C3B C4B H4B1 108.7 . . ? C5B C4B H4B2 108.7 . . ? C3B C4B H4B2 108.7 . . ? H4B1 C4B H4B2 107.6 . . ? N4B C5B C4B 114.0(11) . . ? N4B C5B H5B1 108.7 . . ? C4B C5B H5B1 108.7 . . ? N4B C5B H5B2 108.7 . . ? C4B C5B H5B2 108.7 . . ? H5B1 C5B H5B2 107.6 . . ? C11B C6B C7B 119.6(15) . . ? C11B C6B C1B 119.6(14) . . ? C7B C6B C1B 120.8(16) . . ? C8B C7B C6B 120.9(18) . . ? C8B C7B H7B 119.5 . . ? C6B C7B H7B 119.5 . . ? C7B C8B C9B 121.3(17) . . ? C7B C8B H8B 119.3 . . ? C9B C8B H8B 119.3 . . ? C8B C9B C10B 117.2(18) . . ? C8B C9B H9B 121.4 . . ? C10B C9B H9B 121.4 . . ? C11B C10B C9B 122.5(18) . . ? C11B C10B H10B 118.8 . . ? C9B C10B H10B 118.8 . . ? C10B C11B C6B 118.4(15) . . ? C10B C11B H11B 120.8 . . ? C6B C11B H11B 120.8 . . ? C17B C12B C13B 119.5(18) . . ? C17B C12B C2B 121.7(16) . . ? C13B C12B C2B 118.7(16) . . ? C12B C13B C14B 119(2) . . ? C12B C13B H13B 120.7 . . ? C14B C13B H13B 120.7 . . ? C13B C14B C15B 121(2) . . ? C13B C14B H14B 119.3 . . ? C15B C14B H14B 119.3 . . ? C16B C15B C14B 118(2) . . ? C16B C15B H15B 121.1 . . ? C14B C15B H15B 121.1 . . ? C15B C16B C17B 119(2) . . ? C15B C16B H16B 120.6 . . ? C17B C16B H16B 120.6 . . ? C12B C17B C16B 123(2) . . ? C12B C17B H17B 118.3 . . ? C16B C17B H17B 118.3 . . ? Si1B C18B H18D 109.5 . . ? Si1B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? Si1B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? Si1B C19B H19D 109.5 . . ? Si1B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? Si1B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? Si1B C20B H20D 109.5 . . ? Si1B C20B H20E 109.5 . . ? H20D C20B H20E 109.5 . . ? Si1B C20B H20F 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? Si2B C21B H21D 109.5 . . ? Si2B C21B H21E 109.5 . . ? H21D C21B H21E 109.5 . . ? Si2B C21B H21F 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? Si2B C22B H22D 109.5 . . ? Si2B C22B H22E 109.5 . . ? H22D C22B H22E 109.5 . . ? Si2B C22B H22F 109.5 . . ? H22D C22B H22F 109.5 . . ? H22E C22B H22F 109.5 . . ? Si2B C23B H23D 109.5 . . ? Si2B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? Si2B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? N6B C24B N5B 116.5(12) . . ? N6B C24B C29B 124.3(12) . . ? N5B C24B C29B 119.1(11) . . ? N6B C24B Yb1B 57.6(7) . . ? N5B C24B Yb1B 59.1(7) . . ? C29B C24B Yb1B 178.1(10) . . ? N8B C25B N7B 114.7(13) . . ? N8B C25B C35B 124.8(13) . . ? N7B C25B C35B 120.3(13) . . ? N8B C25B Yb2B 57.6(7) . . ? N7B C25B Yb2B 57.1(7) . . ? C35B C25B Yb2B 176.7(10) . . ? N6B C26B C27B 114.6(12) . . ? N6B C26B H26C 108.6 . . ? C27B C26B H26C 108.6 . . ? N6B C26B H26D 108.6 . . ? C27B C26B H26D 108.6 . . ? H26C C26B H26D 107.6 . . ? C28B C27B C26B 115.6(12) . . ? C28B C27B H27C 108.4 . . ? C26B C27B H27C 108.4 . . ? C28B C27B H27D 108.4 . . ? C26B C27B H27D 108.4 . . ? H27C C27B H27D 107.4 . . ? N8B C28B C27B 112.8(11) . . ? N8B C28B H28C 109.0 . . ? C27B C28B H28C 109.0 . . ? N8B C28B H28D 109.0 . . ? C27B C28B H28D 109.0 . . ? H28C C28B H28D 107.8 . . ? C34B C29B C30B 119.1(14) . . ? C34B C29B C24B 121.4(14) . . ? C30B C29B C24B 119.4(13) . . ? C29B C30B C31B 120.6(15) . . ? C29B C30B H30B 119.7 . . ? C31B C30B H30B 119.7 . . ? C32B C31B C30B 118.4(16) . . ? C32B C31B H31B 120.8 . . ? C30B C31B H31B 120.8 . . ? C31B C32B C33B 121.6(15) . . ? C31B C32B H32B 119.2 . . ? C33B C32B H32B 119.2 . . ? C32B C33B C34B 119.1(15) . . ? C32B C33B H33B 120.4 . . ? C34B C33B H33B 120.4 . . ? C29B C34B C33B 120.8(14) . . ? C29B C34B H34B 119.6 . . ? C33B C34B H34B 119.6 . . ? C36B C35B C40B 119.1(16) . . ? C36B C35B C25B 121.7(15) . . ? C40B C35B C25B 119.0(16) . . ? C35B C36B C37B 125(2) . . ? C35B C36B H36B 117.7 . . ? C37B C36B H36B 117.7 . . ? C36B C37B C38B 115(2) . . ? C36B C37B H37B 122.5 . . ? C38B C37B H37B 122.5 . . ? C39B C38B C37B 125(2) . . ? C39B C38B H38B 117.7 . . ? C37B C38B H38B 117.7 . . ? C38B C39B C40B 116(2) . . ? C38B C39B H39B 121.9 . . ? C40B C39B H39B 121.9 . . ? C35B C40B C39B 120.2(19) . . ? C35B C40B H40B 119.9 . . ? C39B C40B H40B 119.9 . . ? Si3B C41B H41D 109.5 . . ? Si3B C41B H41E 109.5 . . ? H41D C41B H41E 109.5 . . ? Si3B C41B H41F 109.5 . . ? H41D C41B H41F 109.5 . . ? H41E C41B H41F 109.5 . . ? Si3B C42B H42D 109.5 . . ? Si3B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? Si3B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? Si3B C43B H43D 109.5 . . ? Si3B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? Si3B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? Si4B C44B H44D 109.5 . . ? Si4B C44B H44E 109.5 . . ? H44D C44B H44E 109.5 . . ? Si4B C44B H44F 109.5 . . ? H44D C44B H44F 109.5 . . ? H44E C44B H44F 109.5 . . ? Si4B C45B H45D 109.5 . . ? Si4B C45B H45E 109.5 . . ? H45D C45B H45E 109.5 . . ? Si4B C45B H45F 109.5 . . ? H45D C45B H45F 109.5 . . ? H45E C45B H45F 109.5 . . ? Si4B C46B H46D 109.5 . . ? Si4B C46B H46E 109.5 . . ? H46D C46B H46E 109.5 . . ? Si4B C46B H46F 109.5 . . ? H46D C46B H46F 109.5 . . ? H46E C46B H46F 109.5 . . ? Si5B C47B H47D 109.5 . . ? Si5B C47B H47E 109.5 . . ? H47D C47B H47E 109.5 . . ? Si5B C47B H47F 109.5 . . ? H47D C47B H47F 109.5 . . ? H47E C47B H47F 109.5 . . ? Si5B C48B H48D 109.5 . . ? Si5B C48B H48E 109.5 . . ? H48D C48B H48E 109.5 . . ? Si5B C48B H48F 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? Si5B C49B H49D 109.5 . . ? Si5B C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? Si5B C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? Si6B C50B H50D 109.5 . . ? Si6B C50B H50E 109.5 . . ? H50D C50B H50E 109.5 . . ? Si6B C50B H50F 109.5 . . ? H50D C50B H50F 109.5 . . ? H50E C50B H50F 109.5 . . ? Si6B C51B H51D 109.5 . . ? Si6B C51B H51E 109.5 . . ? H51D C51B H51E 109.5 . . ? Si6B C51B H51F 109.5 . . ? H51D C51B H51F 109.5 . . ? H51E C51B H51F 109.5 . . ? Si6B C52B H52D 109.5 . . ? Si6B C52B H52E 109.5 . . ? H52D C52B H52E 109.5 . . ? Si6B C52B H52F 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? Si7B C53B H53D 109.5 . . ? Si7B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? Si7B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? Si7B C54B H54D 109.5 . . ? Si7B C54B H54E 109.5 . . ? H54D C54B H54E 109.5 . . ? Si7B C54B H54F 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? Si7B C55B H55D 109.5 . . ? Si7B C55B H55E 109.5 . . ? H55D C55B H55E 109.5 . . ? Si7B C55B H55F 109.5 . . ? H55D C55B H55F 109.5 . . ? H55E C55B H55F 109.5 . . ? Si8B C56B H56D 109.5 . . ? Si8B C56B H56E 109.5 . . ? H56D C56B H56E 109.5 . . ? Si8B C56B H56F 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? Si8B C57B H57D 109.5 . . ? Si8B C57B H57E 109.5 . . ? H57D C57B H57E 109.5 . . ? Si8B C57B H57F 109.5 . . ? H57D C57B H57F 109.5 . . ? H57E C57B H57F 109.5 . . ? Si8B C58B H58D 109.5 . . ? Si8B C58B H58E 109.5 . . ? H58D C58B H58E 109.5 . . ? Si8B C58B H58F 109.5 . . ? H58D C58B H58F 109.5 . . ? H58E C58B H58F 109.5 . . ? C59A O1A C61A 121(2) . . ? O1A C59A C60A 107(2) . . ? O1A C61A C62A 108(3) . . ? C61B O1B C59B 122(3) . . ? C60B C59B O1B 105(3) . . ? O1B C61B C62B 109(3) . . ? C65 C64 C63 131(5) . . ? C64 C65 C66 141(5) . . ? C65 C66 C67 166(5) . . ? C65 C66 C68 117(4) . . ? C67 C66 C68 48.3(19) . . ? C68 C67 C66 83(4) . . ? C67 C68 C66 48.4(19) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.683 _refine_diff_density_min -1.167 _refine_diff_density_rms 0.159 #============================================================================== data_complexl _database_code_depnum_ccdc_archive 'CCDC 651215' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C35 H54 N5 O2 Si2 Yb' _chemical_formula_sum 'C35 H54 N5 O2 Si2 Yb' _chemical_formula_weight 806.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.288(2) _cell_length_b 8.6725(7) _cell_length_c 20.4441(19) _cell_angle_alpha 90.00 _cell_angle_beta 111.162(2) _cell_angle_gamma 90.00 _cell_volume 3850.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 11103 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1652 _exptl_absorpt_coefficient_mu 2.526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.264 _exptl_absorpt_correction_T_max 0.469 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36132 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.35 _reflns_number_total 7051 _reflns_number_gt 6010 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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^)+(0.0317P)^2^+9.2846P] 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 7051 _refine_ls_number_parameters 426 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.0997 _refine_ls_wR_factor_gt 0.0945 _refine_ls_goodness_of_fit_ref 1.189 _refine_ls_restrained_S_all 1.199 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.250230(11) 0.72599(3) 0.251106(12) 0.03160(9) Uani 1 1 d . . . Si1 Si 0.09060(8) 0.82938(19) 0.09376(8) 0.0413(4) Uani 1 1 d . . . Si2 Si 0.41197(7) 0.91641(18) 0.35984(8) 0.0387(4) Uani 1 1 d . . . O1 O 0.27064(17) 0.9062(4) 0.17402(19) 0.0394(9) Uani 1 1 d . . . O2 O 0.2373(2) 0.9925(5) 0.2788(2) 0.0501(11) Uani 1 1 d . . . N1 N 0.1408(2) 0.7617(5) 0.1730(2) 0.0361(11) Uani 1 1 d . . . N2 N 0.1676(2) 0.6639(7) 0.2825(2) 0.0537(14) Uani 1 1 d . . . N3 N 0.3508(2) 0.7877(5) 0.3397(2) 0.0383(11) Uani 1 1 d . . . N4 N 0.2918(2) 0.5961(6) 0.3562(2) 0.0442(12) Uani 1 1 d . . . N5 N 0.2481(2) 0.5454(5) 0.1727(2) 0.0398(11) Uani 1 1 d . . . H5 H 0.2094 0.5217 0.1522 0.048 Uiso 1 1 calc R . . C1 C 0.1250(2) 0.6811(7) 0.2201(3) 0.0390(13) Uani 1 1 d . . . C2 C 0.3387(2) 0.6913(6) 0.3844(3) 0.0371(13) Uani 1 1 d . . . C3 C 0.1557(3) 0.5696(11) 0.3363(4) 0.078(3) Uani 1 1 d D . . C4 C 0.2096(5) 0.5500(15) 0.4016(5) 0.051(3) Uani 0.58 1 d P . . C4' C 0.2042(6) 0.4512(16) 0.3640(8) 0.052(4) Uani 0.42 1 d PD . . C5 C 0.2696(3) 0.4948(7) 0.3995(3) 0.0492(16) Uani 1 1 d D . . C6 C 0.0625(3) 0.6066(7) 0.2000(3) 0.0382(13) Uani 1 1 d . . . C7 C 0.0534(3) 0.4536(7) 0.1766(3) 0.0444(14) Uani 1 1 d . . . H7 H 0.0872 0.3946 0.1764 0.053 Uiso 1 1 calc R . . C8 C -0.0041(3) 0.3888(8) 0.1540(3) 0.0506(16) Uani 1 1 d . . . H8 H -0.0096 0.2863 0.1380 0.061 Uiso 1 1 calc R . . C9 C -0.0541(3) 0.4731(8) 0.1547(3) 0.0565(17) Uani 1 1 d . . . H9 H -0.0937 0.4289 0.1385 0.068 Uiso 1 1 calc R . . C10 C -0.0457(3) 0.6228(8) 0.1794(4) 0.0606(18) Uani 1 1 d . . . H10 H -0.0795 0.6799 0.1809 0.073 Uiso 1 1 calc R . . C11 C 0.0122(3) 0.6888(7) 0.2018(3) 0.0474(15) Uani 1 1 d . . . H11 H 0.0174 0.7908 0.2184 0.057 Uiso 1 1 calc R . . C12 C 0.3748(2) 0.6919(6) 0.4616(3) 0.0339(12) Uani 1 1 d . . . C13 C 0.4160(3) 0.5739(7) 0.4926(3) 0.0453(15) Uani 1 1 d . . . H13 H 0.4196 0.4893 0.4656 0.054 Uiso 1 1 calc R . . C14 C 0.4518(3) 0.5813(8) 0.5631(3) 0.0514(16) Uani 1 1 d . . . H14 H 0.4803 0.5026 0.5836 0.062 Uiso 1 1 calc R . . C15 C 0.4460(3) 0.7018(8) 0.6032(3) 0.0516(17) Uani 1 1 d . . . H15 H 0.4704 0.7059 0.6511 0.062 Uiso 1 1 calc R . . C16 C 0.4043(3) 0.8174(8) 0.5733(3) 0.0469(15) Uani 1 1 d . . . H16 H 0.4002 0.9000 0.6010 0.056 Uiso 1 1 calc R . . C17 C 0.3684(3) 0.8127(6) 0.5026(3) 0.0375(13) Uani 1 1 d . . . H17 H 0.3397 0.8915 0.4825 0.045 Uiso 1 1 calc R . . C18 C 0.0351(3) 0.6848(8) 0.0389(3) 0.065(2) Uani 1 1 d . . . H18A H 0.0560 0.5868 0.0415 0.098 Uiso 1 1 calc R . . H18B H 0.0189 0.7198 -0.0094 0.098 Uiso 1 1 calc R . . H18C H 0.0016 0.6722 0.0560 0.098 Uiso 1 1 calc R . . C19 C 0.1360(3) 0.8992(9) 0.0411(3) 0.067(2) Uani 1 1 d . . . H19A H 0.1592 0.9901 0.0632 0.100 Uiso 1 1 calc R . . H19B H 0.1083 0.9249 -0.0059 0.100 Uiso 1 1 calc R . . H19C H 0.1642 0.8190 0.0386 0.100 Uiso 1 1 calc R . . C20 C 0.0470(3) 0.9991(8) 0.1083(4) 0.0620(19) Uani 1 1 d . . . H20A H 0.0160 0.9640 0.1262 0.093 Uiso 1 1 calc R . . H20B H 0.0272 1.0528 0.0642 0.093 Uiso 1 1 calc R . . H20C H 0.0752 1.0686 0.1419 0.093 Uiso 1 1 calc R . . C21 C 0.4843(3) 0.8488(7) 0.4292(3) 0.0514(16) Uani 1 1 d . . . H21A H 0.4791 0.8486 0.4742 0.077 Uiso 1 1 calc R . . H21B H 0.5179 0.9174 0.4313 0.077 Uiso 1 1 calc R . . H21C H 0.4937 0.7452 0.4183 0.077 Uiso 1 1 calc R . . C22 C 0.4337(3) 0.9378(9) 0.2806(3) 0.067(2) Uani 1 1 d . . . H22A H 0.4385 0.8365 0.2631 0.100 Uiso 1 1 calc R . . H22B H 0.4722 0.9939 0.2932 0.100 Uiso 1 1 calc R . . H22C H 0.4017 0.9940 0.2445 0.100 Uiso 1 1 calc R . . C23 C 0.3917(3) 1.1097(7) 0.3851(3) 0.0517(16) Uani 1 1 d . . . H23A H 0.3535 1.1448 0.3499 0.078 Uiso 1 1 calc R . . H23B H 0.4243 1.1823 0.3884 0.078 Uiso 1 1 calc R . . H23C H 0.3868 1.1024 0.4302 0.078 Uiso 1 1 calc R . . C24 C 0.2789(3) 0.4533(6) 0.1411(3) 0.0395(14) Uani 1 1 d . . . C25 C 0.3414(3) 0.4140(6) 0.1772(3) 0.0449(15) Uani 1 1 d . . . C26 C 0.3718(3) 0.3224(7) 0.1443(4) 0.0600(19) Uani 1 1 d . . . H26 H 0.4130 0.2953 0.1691 0.072 Uiso 1 1 calc R . . C27 C 0.3437(4) 0.2703(8) 0.0770(5) 0.066(2) Uani 1 1 d . . . H27 H 0.3655 0.2102 0.0554 0.079 Uiso 1 1 calc R . . C28 C 0.2835(4) 0.3076(7) 0.0419(4) 0.067(2) Uani 1 1 d . . . H28 H 0.2640 0.2717 -0.0043 0.080 Uiso 1 1 calc R . . C29 C 0.2501(3) 0.3969(7) 0.0720(3) 0.0524(17) Uani 1 1 d . . . C30 C 0.3736(3) 0.4715(8) 0.2503(4) 0.065(2) Uani 1 1 d . . . H30A H 0.4153 0.4315 0.2684 0.097 Uiso 1 1 calc R . . H30B H 0.3517 0.4370 0.2800 0.097 Uiso 1 1 calc R . . H30C H 0.3748 0.5833 0.2501 0.097 Uiso 1 1 calc R . . C31 C 0.1828(4) 0.4297(10) 0.0317(4) 0.091(3) Uani 1 1 d . . . H31A H 0.1772 0.5391 0.0215 0.136 Uiso 1 1 calc R . . H31B H 0.1588 0.3989 0.0595 0.136 Uiso 1 1 calc R . . H31C H 0.1693 0.3720 -0.0119 0.136 Uiso 1 1 calc R . . C32 C 0.2708(3) 1.0676(7) 0.1877(4) 0.0561(17) Uani 1 1 d . . . H32A H 0.2579 1.1248 0.1433 0.067 Uiso 1 1 calc R . . H32B H 0.3126 1.1008 0.2163 0.067 Uiso 1 1 calc R . . C33 C 0.2289(3) 1.1005(7) 0.2245(4) 0.0555(17) Uani 1 1 d . . . H33A H 0.2367 1.2047 0.2443 0.067 Uiso 1 1 calc R . . H33B H 0.1863 1.0960 0.1914 0.067 Uiso 1 1 calc R . . C34 C 0.2974(3) 0.8679(8) 0.1227(3) 0.0542(17) Uani 1 1 d . . . H34A H 0.2736 0.9154 0.0782 0.081 Uiso 1 1 calc R . . H34B H 0.2973 0.7569 0.1171 0.081 Uiso 1 1 calc R . . H34C H 0.3394 0.9057 0.1383 0.081 Uiso 1 1 calc R . . C35 C 0.2082(4) 1.0299(9) 0.3257(4) 0.082(3) Uani 1 1 d . . . H35A H 0.2244 1.1266 0.3488 0.124 Uiso 1 1 calc R . . H35B H 0.2156 0.9490 0.3606 0.124 Uiso 1 1 calc R . . H35C H 0.1642 1.0399 0.3003 0.124 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 0.03776(15) 0.03077(14) 0.02931(13) -0.00200(10) 0.01577(10) -0.00769(11) Si1 0.0469(9) 0.0384(9) 0.0353(8) 0.0063(7) 0.0110(7) 0.0044(8) Si2 0.0398(9) 0.0379(9) 0.0401(9) -0.0032(7) 0.0165(7) -0.0122(7) O1 0.049(2) 0.035(2) 0.041(2) 0.0033(17) 0.0245(19) -0.0045(18) O2 0.065(3) 0.041(2) 0.053(3) -0.005(2) 0.032(2) -0.002(2) N1 0.038(3) 0.042(3) 0.031(2) 0.007(2) 0.015(2) 0.005(2) N2 0.038(3) 0.089(4) 0.035(3) 0.020(3) 0.014(2) -0.008(3) N3 0.043(3) 0.040(3) 0.031(2) -0.001(2) 0.012(2) -0.012(2) N4 0.045(3) 0.050(3) 0.032(3) 0.009(2) 0.007(2) -0.016(2) N5 0.046(3) 0.035(3) 0.039(3) -0.006(2) 0.016(2) 0.000(2) C1 0.036(3) 0.045(3) 0.038(3) -0.001(3) 0.017(3) 0.001(3) C2 0.036(3) 0.039(3) 0.038(3) -0.001(3) 0.015(3) -0.004(3) C3 0.057(4) 0.136(8) 0.044(4) 0.038(4) 0.023(3) -0.010(5) C4 0.057(7) 0.068(8) 0.035(6) 0.012(6) 0.024(5) -0.004(6) C4' 0.069(11) 0.037(8) 0.056(10) 0.015(8) 0.030(9) -0.014(8) C5 0.042(3) 0.057(4) 0.041(3) 0.019(3) 0.006(3) -0.019(3) C6 0.038(3) 0.048(3) 0.028(3) 0.004(3) 0.011(2) 0.002(3) C7 0.047(4) 0.044(4) 0.047(3) 0.003(3) 0.022(3) 0.005(3) C8 0.061(4) 0.048(4) 0.045(4) -0.003(3) 0.022(3) -0.010(3) C9 0.044(4) 0.066(5) 0.058(4) -0.007(4) 0.018(3) -0.014(3) C10 0.040(4) 0.068(5) 0.077(5) -0.012(4) 0.024(3) 0.001(3) C11 0.044(4) 0.049(4) 0.054(4) -0.010(3) 0.024(3) -0.001(3) C12 0.036(3) 0.035(3) 0.035(3) -0.002(2) 0.018(2) -0.007(2) C13 0.051(4) 0.034(3) 0.056(4) -0.007(3) 0.026(3) 0.001(3) C14 0.042(4) 0.052(4) 0.054(4) 0.015(3) 0.010(3) 0.005(3) C15 0.052(4) 0.066(4) 0.032(3) 0.003(3) 0.010(3) -0.021(3) C16 0.056(4) 0.054(4) 0.039(3) -0.016(3) 0.028(3) -0.018(3) C17 0.040(3) 0.035(3) 0.043(3) -0.001(3) 0.021(3) 0.000(3) C18 0.087(5) 0.061(4) 0.034(3) 0.002(3) 0.005(3) -0.011(4) C19 0.071(5) 0.075(5) 0.051(4) 0.026(4) 0.018(4) 0.006(4) C20 0.061(4) 0.051(4) 0.062(4) 0.006(3) 0.009(4) 0.023(3) C21 0.044(4) 0.048(4) 0.065(4) -0.001(3) 0.023(3) -0.007(3) C22 0.074(5) 0.081(5) 0.056(4) -0.006(4) 0.035(4) -0.033(4) C23 0.050(4) 0.036(3) 0.065(4) 0.004(3) 0.016(3) -0.006(3) C24 0.064(4) 0.022(3) 0.042(3) 0.002(2) 0.030(3) -0.001(3) C25 0.054(4) 0.030(3) 0.056(4) 0.002(3) 0.026(3) -0.005(3) C26 0.064(4) 0.037(3) 0.097(6) 0.001(4) 0.051(4) -0.005(3) C27 0.093(6) 0.042(4) 0.091(6) -0.003(4) 0.067(5) 0.002(4) C28 0.122(7) 0.038(4) 0.056(4) -0.009(3) 0.050(5) -0.006(4) C29 0.085(5) 0.035(3) 0.043(4) 0.002(3) 0.030(4) 0.005(3) C30 0.047(4) 0.059(4) 0.080(5) -0.008(4) 0.013(4) 0.002(3) C31 0.125(8) 0.075(5) 0.046(4) -0.021(4) -0.001(5) 0.029(5) C32 0.076(5) 0.034(3) 0.067(4) 0.005(3) 0.036(4) -0.008(3) C33 0.065(4) 0.036(3) 0.066(4) 0.001(3) 0.024(4) 0.009(3) C34 0.064(4) 0.065(4) 0.047(4) 0.001(3) 0.036(3) -0.010(3) C35 0.114(7) 0.060(5) 0.108(7) -0.013(5) 0.083(6) 0.010(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 N5 2.229(4) . ? Yb1 N2 2.301(5) . ? Yb1 N4 2.307(4) . ? Yb1 O1 2.386(3) . ? Yb1 O2 2.424(4) . ? Yb1 N3 2.448(5) . ? Yb1 N1 2.491(5) . ? Yb1 C2 2.776(5) . ? Yb1 C1 2.780(5) . ? Si1 N1 1.723(5) . ? Si1 C18 1.858(7) . ? Si1 C19 1.861(7) . ? Si1 C20 1.871(6) . ? Si2 N3 1.738(5) . ? Si2 C23 1.864(6) . ? Si2 C21 1.863(6) . ? Si2 C22 1.872(6) . ? O1 C32 1.427(7) . ? O1 C34 1.439(6) . ? O2 C35 1.399(7) . ? O2 C33 1.410(7) . ? N1 C1 1.343(7) . ? N2 C1 1.312(7) . ? N2 C3 1.475(7) . ? N3 C2 1.341(7) . ? N4 C2 1.324(7) . ? N4 C5 1.467(7) . ? N5 C24 1.379(7) . ? N5 H5 0.8700 . ? C1 C6 1.508(8) . ? C2 C12 1.496(7) . ? C3 C4' 1.479(13) . ? C3 C4 1.475(13) . ? C4 C5 1.493(13) . ? C4' C5 1.481(13) . ? C6 C11 1.384(8) . ? C6 C7 1.400(8) . ? C7 C8 1.370(8) . ? C7 H7 0.9400 . ? C8 C9 1.379(9) . ? C8 H8 0.9400 . ? C9 C10 1.381(9) . ? C9 H9 0.9400 . ? C10 C11 1.382(8) . ? C10 H10 0.9400 . ? C11 H11 0.9400 . ? C12 C17 1.383(7) . ? C12 C13 1.390(8) . ? C13 C14 1.381(8) . ? C13 H13 0.9400 . ? C14 C15 1.365(9) . ? C14 H14 0.9400 . ? C15 C16 1.375(9) . ? C15 H15 0.9400 . ? C16 C17 1.385(8) . ? C16 H16 0.9400 . ? C17 H17 0.9400 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 H18C 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 H19C 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 H21C 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 H23C 0.9700 . ? C24 C25 1.416(8) . ? C24 C29 1.415(8) . ? C25 C26 1.388(8) . ? C25 C30 1.496(9) . ? C26 C27 1.370(10) . ? C26 H26 0.9400 . ? C27 C28 1.363(11) . ? C27 H27 0.9400 . ? C28 C29 1.389(9) . ? C28 H28 0.9400 . ? C29 C31 1.511(10) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 C33 1.461(8) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 H35C 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Yb1 N2 103.43(19) . . ? N5 Yb1 N4 102.72(17) . . ? N2 Yb1 N4 74.79(17) . . ? N5 Yb1 O1 86.74(15) . . ? N2 Yb1 O1 136.35(16) . . ? N4 Yb1 O1 144.93(15) . . ? N5 Yb1 O2 149.91(16) . . ? N2 Yb1 O2 88.38(18) . . ? N4 Yb1 O2 107.09(16) . . ? O1 Yb1 O2 66.45(13) . . ? N5 Yb1 N3 116.95(17) . . ? N2 Yb1 N3 121.18(16) . . ? N4 Yb1 N3 56.62(15) . . ? O1 Yb1 N3 88.85(14) . . ? O2 Yb1 N3 77.57(15) . . ? N5 Yb1 N1 82.79(16) . . ? N2 Yb1 N1 56.11(15) . . ? N4 Yb1 N1 130.21(15) . . ? O1 Yb1 N1 84.10(14) . . ? O2 Yb1 N1 81.17(15) . . ? N3 Yb1 N1 158.69(15) . . ? N5 Yb1 C2 116.47(17) . . ? N2 Yb1 C2 95.74(16) . . ? N4 Yb1 C2 28.31(15) . . ? O1 Yb1 C2 117.71(15) . . ? O2 Yb1 C2 89.15(15) . . ? N3 Yb1 C2 28.88(15) . . ? N1 Yb1 C2 150.19(15) . . ? N5 Yb1 C1 89.33(17) . . ? N2 Yb1 C1 27.96(16) . . ? N4 Yb1 C1 101.36(16) . . ? O1 Yb1 C1 112.57(15) . . ? O2 Yb1 C1 88.77(16) . . ? N3 Yb1 C1 147.62(16) . . ? N1 Yb1 C1 28.86(15) . . ? C2 Yb1 C1 123.69(16) . . ? N1 Si1 C18 115.2(3) . . ? N1 Si1 C19 108.7(3) . . ? C18 Si1 C19 106.7(3) . . ? N1 Si1 C20 110.0(3) . . ? C18 Si1 C20 109.1(3) . . ? C19 Si1 C20 106.8(3) . . ? N3 Si2 C23 112.0(3) . . ? N3 Si2 C21 114.6(3) . . ? C23 Si2 C21 108.8(3) . . ? N3 Si2 C22 108.3(3) . . ? C23 Si2 C22 109.0(3) . . ? C21 Si2 C22 103.7(3) . . ? C32 O1 C34 113.4(4) . . ? C32 O1 Yb1 120.1(3) . . ? C34 O1 Yb1 124.9(3) . . ? C35 O2 C33 114.9(5) . . ? C35 O2 Yb1 120.8(4) . . ? C33 O2 Yb1 116.4(3) . . ? C1 N1 Si1 125.7(4) . . ? C1 N1 Yb1 87.6(3) . . ? Si1 N1 Yb1 146.6(2) . . ? C1 N2 C3 120.5(5) . . ? C1 N2 Yb1 96.8(3) . . ? C3 N2 Yb1 137.6(4) . . ? C2 N3 Si2 126.5(4) . . ? C2 N3 Yb1 89.3(3) . . ? Si2 N3 Yb1 143.1(2) . . ? C2 N4 C5 121.8(5) . . ? C2 N4 Yb1 96.0(3) . . ? C5 N4 Yb1 137.2(4) . . ? C24 N5 Yb1 149.6(4) . . ? C24 N5 H5 105.2 . . ? Yb1 N5 H5 105.2 . . ? N2 C1 N1 116.7(5) . . ? N2 C1 C6 122.3(5) . . ? N1 C1 C6 121.0(5) . . ? N2 C1 Yb1 55.3(3) . . ? N1 C1 Yb1 63.6(3) . . ? C6 C1 Yb1 162.2(4) . . ? N4 C2 N3 115.9(5) . . ? N4 C2 C12 121.5(5) . . ? N3 C2 C12 122.7(5) . . ? N4 C2 Yb1 55.7(3) . . ? N3 C2 Yb1 61.8(3) . . ? C12 C2 Yb1 165.9(4) . . ? C4' C3 C4 44.8(7) . . ? C4' C3 N2 110.4(7) . . ? C4 C3 N2 114.3(6) . . ? C3 C4 C5 120.7(8) . . ? C3 C4' C5 121.2(10) . . ? N4 C5 C4' 112.4(7) . . ? N4 C5 C4 111.3(6) . . ? C4' C5 C4 44.5(7) . . ? C11 C6 C7 118.2(5) . . ? C11 C6 C1 121.0(5) . . ? C7 C6 C1 120.8(5) . . ? C8 C7 C6 120.9(6) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 120.4(6) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C8 C9 C10 119.6(6) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? C9 C10 C11 120.2(6) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C10 C11 C6 120.8(6) . . ? C10 C11 H11 119.6 . . ? C6 C11 H11 119.6 . . ? C17 C12 C13 119.3(5) . . ? C17 C12 C2 120.0(5) . . ? C13 C12 C2 120.7(5) . . ? C14 C13 C12 119.9(6) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C15 C14 C13 120.7(6) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 119.9(6) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C15 C16 C17 120.4(6) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C12 C17 C16 119.9(6) . . ? C12 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? Si1 C18 H18A 109.5 . . ? Si1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si1 C19 H19A 109.5 . . ? Si1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si1 C20 H20A 109.5 . . ? Si1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si2 C21 H21A 109.5 . . ? Si2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si2 C22 H22A 109.5 . . ? Si2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si2 C23 H23A 109.5 . . ? Si2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N5 C24 C25 120.4(5) . . ? N5 C24 C29 121.9(6) . . ? C25 C24 C29 117.6(5) . . ? C26 C25 C24 119.6(6) . . ? C26 C25 C30 121.0(6) . . ? C24 C25 C30 119.4(5) . . ? C27 C26 C25 122.3(7) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C28 C27 C26 118.5(7) . . ? C28 C27 H27 120.7 . . ? C26 C27 H27 120.7 . . ? C27 C28 C29 122.2(7) . . ? C27 C28 H28 118.9 . . ? C29 C28 H28 118.9 . . ? C28 C29 C24 119.8(7) . . ? C28 C29 C31 120.0(6) . . ? C24 C29 C31 120.2(6) . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O1 C32 C33 109.7(5) . . ? O1 C32 H32A 109.7 . . ? C33 C32 H32A 109.7 . . ? O1 C32 H32B 109.7 . . ? C33 C32 H32B 109.7 . . ? H32A C32 H32B 108.2 . . ? O2 C33 C32 110.3(5) . . ? O2 C33 H33A 109.6 . . ? C32 C33 H33A 109.6 . . ? O2 C33 H33B 109.6 . . ? C32 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? O1 C34 H34A 109.5 . . ? O1 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O1 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O2 C35 H35A 109.5 . . ? O2 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O2 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 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 N5 Yb1 O1 C32 172.1(4) . . . . ? N2 Yb1 O1 C32 66.0(5) . . . . ? N4 Yb1 O1 C32 -80.3(5) . . . . ? O2 Yb1 O1 C32 6.1(4) . . . . ? N3 Yb1 O1 C32 -70.8(4) . . . . ? N1 Yb1 O1 C32 89.0(4) . . . . ? C2 Yb1 O1 C32 -69.6(5) . . . . ? C1 Yb1 O1 C32 84.2(4) . . . . ? N5 Yb1 O1 C34 -23.5(4) . . . . ? N2 Yb1 O1 C34 -129.7(4) . . . . ? N4 Yb1 O1 C34 84.1(5) . . . . ? O2 Yb1 O1 C34 170.5(4) . . . . ? N3 Yb1 O1 C34 93.5(4) . . . . ? N1 Yb1 O1 C34 -106.6(4) . . . . ? C2 Yb1 O1 C34 94.8(4) . . . . ? C1 Yb1 O1 C34 -111.5(4) . . . . ? N5 Yb1 O2 C35 138.5(6) . . . . ? N2 Yb1 O2 C35 24.0(5) . . . . ? N4 Yb1 O2 C35 -49.6(6) . . . . ? O1 Yb1 O2 C35 167.3(6) . . . . ? N3 Yb1 O2 C35 -98.5(5) . . . . ? N1 Yb1 O2 C35 79.9(5) . . . . ? C2 Yb1 O2 C35 -71.8(5) . . . . ? C1 Yb1 O2 C35 51.9(5) . . . . ? N5 Yb1 O2 C33 -9.0(6) . . . . ? N2 Yb1 O2 C33 -123.5(4) . . . . ? N4 Yb1 O2 C33 162.9(4) . . . . ? O1 Yb1 O2 C33 19.8(4) . . . . ? N3 Yb1 O2 C33 114.0(4) . . . . ? N1 Yb1 O2 C33 -67.6(4) . . . . ? C2 Yb1 O2 C33 140.7(4) . . . . ? C1 Yb1 O2 C33 -95.6(4) . . . . ? C18 Si1 N1 C1 -49.5(6) . . . . ? C19 Si1 N1 C1 -169.1(5) . . . . ? C20 Si1 N1 C1 74.2(5) . . . . ? C18 Si1 N1 Yb1 123.5(5) . . . . ? C19 Si1 N1 Yb1 4.0(6) . . . . ? C20 Si1 N1 Yb1 -112.7(5) . . . . ? N5 Yb1 N1 C1 101.8(3) . . . . ? N2 Yb1 N1 C1 -9.7(3) . . . . ? N4 Yb1 N1 C1 1.3(4) . . . . ? O1 Yb1 N1 C1 -170.7(3) . . . . ? O2 Yb1 N1 C1 -103.7(3) . . . . ? N3 Yb1 N1 C1 -99.4(5) . . . . ? C2 Yb1 N1 C1 -31.2(5) . . . . ? N5 Yb1 N1 Si1 -72.5(5) . . . . ? N2 Yb1 N1 Si1 175.9(5) . . . . ? N4 Yb1 N1 Si1 -173.1(4) . . . . ? O1 Yb1 N1 Si1 14.9(4) . . . . ? O2 Yb1 N1 Si1 81.9(5) . . . . ? N3 Yb1 N1 Si1 86.2(6) . . . . ? C2 Yb1 N1 Si1 154.4(4) . . . . ? C1 Yb1 N1 Si1 -174.4(7) . . . . ? N5 Yb1 N2 C1 -61.6(4) . . . . ? N4 Yb1 N2 C1 -161.4(4) . . . . ? O1 Yb1 N2 C1 37.9(5) . . . . ? O2 Yb1 N2 C1 90.4(4) . . . . ? N3 Yb1 N2 C1 164.8(4) . . . . ? N1 Yb1 N2 C1 10.0(3) . . . . ? C2 Yb1 N2 C1 179.4(4) . . . . ? N5 Yb1 N2 C3 91.2(7) . . . . ? N4 Yb1 N2 C3 -8.6(7) . . . . ? O1 Yb1 N2 C3 -169.3(7) . . . . ? O2 Yb1 N2 C3 -116.8(7) . . . . ? N3 Yb1 N2 C3 -42.4(8) . . . . ? N1 Yb1 N2 C3 162.8(8) . . . . ? C2 Yb1 N2 C3 -27.8(8) . . . . ? C1 Yb1 N2 C3 152.8(10) . . . . ? C23 Si2 N3 C2 -91.0(5) . . . . ? C21 Si2 N3 C2 33.6(6) . . . . ? C22 Si2 N3 C2 148.8(5) . . . . ? C23 Si2 N3 Yb1 72.4(5) . . . . ? C21 Si2 N3 Yb1 -163.0(4) . . . . ? C22 Si2 N3 Yb1 -47.8(5) . . . . ? N5 Yb1 N3 C2 -96.5(3) . . . . ? N2 Yb1 N3 C2 31.2(4) . . . . ? N4 Yb1 N3 C2 -8.8(3) . . . . ? O1 Yb1 N3 C2 177.7(3) . . . . ? O2 Yb1 N3 C2 111.6(3) . . . . ? N1 Yb1 N3 C2 107.2(5) . . . . ? C1 Yb1 N3 C2 44.5(5) . . . . ? N5 Yb1 N3 Si2 96.7(4) . . . . ? N2 Yb1 N3 Si2 -135.5(4) . . . . ? N4 Yb1 N3 Si2 -175.5(5) . . . . ? O1 Yb1 N3 Si2 11.0(4) . . . . ? O2 Yb1 N3 Si2 -55.1(4) . . . . ? N1 Yb1 N3 Si2 -59.5(6) . . . . ? C2 Yb1 N3 Si2 -166.7(7) . . . . ? C1 Yb1 N3 Si2 -122.3(4) . . . . ? N5 Yb1 N4 C2 123.0(4) . . . . ? N2 Yb1 N4 C2 -136.3(4) . . . . ? O1 Yb1 N4 C2 20.3(5) . . . . ? O2 Yb1 N4 C2 -52.9(4) . . . . ? N3 Yb1 N4 C2 8.9(3) . . . . ? N1 Yb1 N4 C2 -145.7(3) . . . . ? C1 Yb1 N4 C2 -145.1(3) . . . . ? N5 Yb1 N4 C5 -83.9(6) . . . . ? N2 Yb1 N4 C5 16.7(6) . . . . ? O1 Yb1 N4 C5 173.3(5) . . . . ? O2 Yb1 N4 C5 100.2(6) . . . . ? N3 Yb1 N4 C5 162.0(7) . . . . ? N1 Yb1 N4 C5 7.3(7) . . . . ? C2 Yb1 N4 C5 153.1(8) . . . . ? C1 Yb1 N4 C5 7.9(6) . . . . ? N2 Yb1 N5 C24 -149.3(7) . . . . ? N4 Yb1 N5 C24 -72.2(7) . . . . ? O1 Yb1 N5 C24 73.7(7) . . . . ? O2 Yb1 N5 C24 99.9(7) . . . . ? N3 Yb1 N5 C24 -13.4(8) . . . . ? N1 Yb1 N5 C24 158.1(7) . . . . ? C2 Yb1 N5 C24 -45.8(8) . . . . ? C1 Yb1 N5 C24 -173.7(7) . . . . ? C3 N2 C1 N1 -176.4(6) . . . . ? Yb1 N2 C1 N1 -17.4(6) . . . . ? C3 N2 C1 C6 -0.2(10) . . . . ? Yb1 N2 C1 C6 158.9(5) . . . . ? C3 N2 C1 Yb1 -159.0(8) . . . . ? Si1 N1 C1 N2 -167.9(5) . . . . ? Yb1 N1 C1 N2 15.9(5) . . . . ? Si1 N1 C1 C6 15.8(8) . . . . ? Yb1 N1 C1 C6 -160.4(5) . . . . ? Si1 N1 C1 Yb1 176.2(5) . . . . ? N5 Yb1 C1 N2 121.2(4) . . . . ? N4 Yb1 C1 N2 18.3(4) . . . . ? O1 Yb1 C1 N2 -152.6(4) . . . . ? O2 Yb1 C1 N2 -88.9(4) . . . . ? N3 Yb1 C1 N2 -24.7(6) . . . . ? N1 Yb1 C1 N2 -162.7(6) . . . . ? C2 Yb1 C1 N2 -0.7(5) . . . . ? N5 Yb1 C1 N1 -76.2(3) . . . . ? N2 Yb1 C1 N1 162.7(6) . . . . ? N4 Yb1 C1 N1 -179.0(3) . . . . ? O1 Yb1 C1 N1 10.0(4) . . . . ? O2 Yb1 C1 N1 73.8(3) . . . . ? N3 Yb1 C1 N1 138.0(3) . . . . ? C2 Yb1 C1 N1 162.0(3) . . . . ? N5 Yb1 C1 C6 33.2(12) . . . . ? N2 Yb1 C1 C6 -88.0(13) . . . . ? N4 Yb1 C1 C6 -69.7(12) . . . . ? O1 Yb1 C1 C6 119.3(12) . . . . ? O2 Yb1 C1 C6 -176.9(12) . . . . ? N3 Yb1 C1 C6 -112.7(12) . . . . ? N1 Yb1 C1 C6 109.3(13) . . . . ? C2 Yb1 C1 C6 -88.7(12) . . . . ? C5 N4 C2 N3 -174.0(5) . . . . ? Yb1 N4 C2 N3 -15.3(5) . . . . ? C5 N4 C2 C12 4.7(9) . . . . ? Yb1 N4 C2 C12 163.5(4) . . . . ? C5 N4 C2 Yb1 -158.8(6) . . . . ? Si2 N3 C2 N4 -175.6(4) . . . . ? Yb1 N3 C2 N4 14.3(5) . . . . ? Si2 N3 C2 C12 5.6(8) . . . . ? Yb1 N3 C2 C12 -164.5(5) . . . . ? Si2 N3 C2 Yb1 170.1(5) . . . . ? N5 Yb1 C2 N4 -66.1(4) . . . . ? N2 Yb1 C2 N4 42.1(4) . . . . ? O1 Yb1 C2 N4 -167.0(3) . . . . ? O2 Yb1 C2 N4 130.3(4) . . . . ? N3 Yb1 C2 N4 -164.4(6) . . . . ? N1 Yb1 C2 N4 59.9(5) . . . . ? C1 Yb1 C2 N4 42.4(4) . . . . ? N5 Yb1 C2 N3 98.4(3) . . . . ? N2 Yb1 C2 N3 -153.5(3) . . . . ? N4 Yb1 C2 N3 164.4(6) . . . . ? O1 Yb1 C2 N3 -2.6(4) . . . . ? O2 Yb1 C2 N3 -65.2(3) . . . . ? N1 Yb1 C2 N3 -135.7(4) . . . . ? C1 Yb1 C2 N3 -153.2(3) . . . . ? N5 Yb1 C2 C12 -149.2(15) . . . . ? N2 Yb1 C2 C12 -41.1(16) . . . . ? N4 Yb1 C2 C12 -83.2(16) . . . . ? O1 Yb1 C2 C12 109.8(16) . . . . ? O2 Yb1 C2 C12 47.2(16) . . . . ? N3 Yb1 C2 C12 112.4(17) . . . . ? N1 Yb1 C2 C12 -23.3(17) . . . . ? C1 Yb1 C2 C12 -40.8(16) . . . . ? C1 N2 C3 C4' 126.5(9) . . . . ? Yb1 N2 C3 C4' -21.7(12) . . . . ? C1 N2 C3 C4 175.0(8) . . . . ? Yb1 N2 C3 C4 26.9(13) . . . . ? C4' C3 C4 C5 43.2(10) . . . . ? N2 C3 C4 C5 -51.9(13) . . . . ? C4 C3 C4' C5 -43.9(10) . . . . ? N2 C3 C4' C5 60.5(15) . . . . ? C2 N4 C5 C4' 155.2(8) . . . . ? Yb1 N4 C5 C4' 7.2(11) . . . . ? C2 N4 C5 C4 107.0(8) . . . . ? Yb1 N4 C5 C4 -41.0(9) . . . . ? C3 C4' C5 N4 -54.5(15) . . . . ? C3 C4' C5 C4 43.5(10) . . . . ? C3 C4 C5 N4 57.5(12) . . . . ? C3 C4 C5 C4' -43.4(10) . . . . ? N2 C1 C6 C11 98.6(7) . . . . ? N1 C1 C6 C11 -85.3(7) . . . . ? Yb1 C1 C6 C11 174.9(10) . . . . ? N2 C1 C6 C7 -83.6(7) . . . . ? N1 C1 C6 C7 92.5(7) . . . . ? Yb1 C1 C6 C7 -7.3(15) . . . . ? C11 C6 C7 C8 2.0(8) . . . . ? C1 C6 C7 C8 -175.8(5) . . . . ? C6 C7 C8 C9 -0.7(9) . . . . ? C7 C8 C9 C10 -1.1(10) . . . . ? C8 C9 C10 C11 1.5(11) . . . . ? C9 C10 C11 C6 -0.1(10) . . . . ? C7 C6 C11 C10 -1.7(9) . . . . ? C1 C6 C11 C10 176.2(6) . . . . ? N4 C2 C12 C17 -107.4(6) . . . . ? N3 C2 C12 C17 71.3(7) . . . . ? Yb1 C2 C12 C17 -33.3(18) . . . . ? N4 C2 C12 C13 74.1(7) . . . . ? N3 C2 C12 C13 -107.2(7) . . . . ? Yb1 C2 C12 C13 148.3(14) . . . . ? C17 C12 C13 C14 -2.5(8) . . . . ? C2 C12 C13 C14 175.9(5) . . . . ? C12 C13 C14 C15 1.5(9) . . . . ? C13 C14 C15 C16 -0.1(9) . . . . ? C14 C15 C16 C17 -0.4(9) . . . . ? C13 C12 C17 C16 2.0(8) . . . . ? C2 C12 C17 C16 -176.4(5) . . . . ? C15 C16 C17 C12 -0.6(8) . . . . ? Yb1 N5 C24 C25 25.3(10) . . . . ? Yb1 N5 C24 C29 -153.7(6) . . . . ? N5 C24 C25 C26 -179.4(5) . . . . ? C29 C24 C25 C26 -0.3(8) . . . . ? N5 C24 C25 C30 0.8(8) . . . . ? C29 C24 C25 C30 179.8(5) . . . . ? C24 C25 C26 C27 1.3(9) . . . . ? C30 C25 C26 C27 -178.8(6) . . . . ? C25 C26 C27 C28 -1.3(10) . . . . ? C26 C27 C28 C29 0.4(10) . . . . ? C27 C28 C29 C24 0.6(10) . . . . ? C27 C28 C29 C31 -177.6(7) . . . . ? N5 C24 C29 C28 178.5(5) . . . . ? C25 C24 C29 C28 -0.6(8) . . . . ? N5 C24 C29 C31 -3.3(9) . . . . ? C25 C24 C29 C31 177.6(6) . . . . ? C34 O1 C32 C33 164.7(5) . . . . ? Yb1 O1 C32 C33 -29.2(7) . . . . ? C35 O2 C33 C32 168.4(6) . . . . ? Yb1 O2 C33 C32 -42.2(7) . . . . ? O1 C32 C33 O2 44.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.953 _refine_diff_density_min -0.967 _refine_diff_density_rms 0.079 #===========================================================================END data_complex2 _database_code_depnum_ccdc_archive 'CCDC 651216' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H62 N5 O2 Si2 Yb' _chemical_formula_sum 'C39 H62 N5 O2 Si2 Yb' _chemical_formula_weight 862.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.670(3) _cell_length_b 8.9342(11) _cell_length_c 19.672(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.525(3) _cell_angle_gamma 90.00 _cell_volume 4197.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 14126 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1780 _exptl_absorpt_coefficient_mu 2.323 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3269 _exptl_absorpt_correction_T_max 0.6935 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39439 _diffrn_reflns_av_R_equivalents 0.0481 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 25.35 _reflns_number_total 7639 _reflns_number_gt 6833 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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^)+(0.0161P)^2^+8.7030P] 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 7639 _refine_ls_number_parameters 464 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.0789 _refine_ls_wR_factor_gt 0.0746 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.170 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.261886(7) 0.740599(19) 0.278924(9) 0.02142(7) Uani 1 1 d . . . Si1 Si 0.40537(6) 0.56320(16) 0.26513(8) 0.0403(3) Uani 1 1 d . . . Si2 Si 0.10278(5) 0.61286(14) 0.27265(7) 0.0302(3) Uani 1 1 d . . . O1 O 0.23684(13) 0.5520(3) 0.18949(14) 0.0281(7) Uani 1 1 d . . . O2 O 0.27249(13) 0.4849(3) 0.32381(16) 0.0344(8) Uani 1 1 d . . . N1 N 0.36022(15) 0.6932(4) 0.28591(19) 0.0285(8) Uani 1 1 d . . . N2 N 0.33345(15) 0.8945(4) 0.33941(19) 0.0291(8) Uani 1 1 d . . . N3 N 0.16787(15) 0.6948(4) 0.30293(18) 0.0274(8) Uani 1 1 d . . . N4 N 0.23862(17) 0.8070(5) 0.3803(2) 0.0489(12) Uani 1 1 d . . . N5 N 0.21626(15) 0.8977(4) 0.19742(18) 0.0277(8) Uani 1 1 d . . . H5 H 0.1824 0.8974 0.2044 0.033 Uiso 1 1 calc R . . C1 C 0.37298(18) 0.7972(5) 0.3368(2) 0.0286(10) Uani 1 1 d . . . C2 C 0.1849(2) 0.7737(5) 0.3620(2) 0.0319(11) Uani 1 1 d . . . C3 C 0.3416(2) 1.0067(5) 0.3951(3) 0.0380(12) Uani 1 1 d D . . C4 C 0.2878(3) 1.0342(8) 0.4195(4) 0.0391(18) Uani 0.65 1 d PD . . C4' C 0.3197(6) 0.9556(16) 0.4546(6) 0.041(4) Uani 0.35 1 d PD . . C5 C 0.2606(3) 0.9039(8) 0.4414(3) 0.070(2) Uani 1 1 d D . . C6 C 0.42833(19) 0.7967(5) 0.3914(2) 0.0330(11) Uani 1 1 d . . . C7 C 0.4702(2) 0.8980(6) 0.3890(3) 0.0459(13) Uani 1 1 d . . . H7 H 0.4645 0.9723 0.3533 0.055 Uiso 1 1 calc R . . C8 C 0.5218(2) 0.8892(8) 0.4405(3) 0.0629(18) Uani 1 1 d . . . H8 H 0.5517 0.9544 0.4383 0.075 Uiso 1 1 calc R . . C9 C 0.5284(3) 0.7851(8) 0.4940(4) 0.069(2) Uani 1 1 d . . . H9 H 0.5628 0.7798 0.5288 0.083 Uiso 1 1 calc R . . C10 C 0.4864(3) 0.6911(7) 0.4972(3) 0.0663(19) Uani 1 1 d . . . H10 H 0.4910 0.6221 0.5350 0.080 Uiso 1 1 calc R . . C11 C 0.4367(2) 0.6946(6) 0.4461(3) 0.0509(15) Uani 1 1 d . . . H11 H 0.4078 0.6260 0.4484 0.061 Uiso 1 1 calc R . . C12 C 0.14543(19) 0.8239(5) 0.4051(2) 0.0314(11) Uani 1 1 d . . . C13 C 0.1352(2) 0.7315(6) 0.4570(2) 0.0355(11) Uani 1 1 d . . . H13 H 0.1534 0.6372 0.4661 0.043 Uiso 1 1 calc R . . C14 C 0.0984(2) 0.7775(7) 0.4955(3) 0.0484(14) Uani 1 1 d . . . H14 H 0.0909 0.7134 0.5307 0.058 Uiso 1 1 calc R . . C15 C 0.0724(2) 0.9146(7) 0.4837(3) 0.0549(16) Uani 1 1 d . . . H15 H 0.0471 0.9451 0.5105 0.066 Uiso 1 1 calc R . . C16 C 0.0832(2) 1.0075(7) 0.4328(3) 0.0552(16) Uani 1 1 d . . . H16 H 0.0654 1.1024 0.4243 0.066 Uiso 1 1 calc R . . C17 C 0.1200(2) 0.9628(6) 0.3938(3) 0.0433(13) Uani 1 1 d . . . H17 H 0.1278 1.0277 0.3592 0.052 Uiso 1 1 calc R . . C18 C 0.3796(3) 0.5168(6) 0.1705(3) 0.0548(15) Uani 1 1 d . . . H18A H 0.3411 0.4795 0.1613 0.082 Uiso 1 1 calc R . . H18B H 0.4037 0.4396 0.1579 0.082 Uiso 1 1 calc R . . H18C H 0.3806 0.6068 0.1423 0.082 Uiso 1 1 calc R . . C19 C 0.4080(2) 0.3871(6) 0.3177(3) 0.0555(16) Uani 1 1 d . . . H19A H 0.4228 0.4096 0.3677 0.083 Uiso 1 1 calc R . . H19B H 0.4323 0.3140 0.3029 0.083 Uiso 1 1 calc R . . H19C H 0.3701 0.3455 0.3101 0.083 Uiso 1 1 calc R . . C20 C 0.4791(2) 0.6274(8) 0.2766(4) 0.086(3) Uani 1 1 d . . . H20A H 0.4794 0.7227 0.2520 0.129 Uiso 1 1 calc R . . H20B H 0.5000 0.5522 0.2571 0.129 Uiso 1 1 calc R . . H20C H 0.4968 0.6409 0.3267 0.129 Uiso 1 1 calc R . . C21 C 0.0414(2) 0.7386(6) 0.2695(3) 0.0499(14) Uani 1 1 d . . . H21A H 0.0377 0.7560 0.3173 0.075 Uiso 1 1 calc R . . H21B H 0.0072 0.6911 0.2415 0.075 Uiso 1 1 calc R . . H21C H 0.0472 0.8343 0.2480 0.075 Uiso 1 1 calc R . . C22 C 0.0946(2) 0.4454(5) 0.3266(3) 0.0397(12) Uani 1 1 d . . . H22A H 0.1265 0.3780 0.3303 0.059 Uiso 1 1 calc R . . H22B H 0.0598 0.3928 0.3041 0.059 Uiso 1 1 calc R . . H22C H 0.0930 0.4780 0.3737 0.059 Uiso 1 1 calc R . . C23 C 0.0965(2) 0.5545(6) 0.1798(2) 0.0416(12) Uani 1 1 d . . . H23A H 0.1011 0.6422 0.1519 0.062 Uiso 1 1 calc R . . H23B H 0.0595 0.5101 0.1605 0.062 Uiso 1 1 calc R . . H23C H 0.1256 0.4807 0.1784 0.062 Uiso 1 1 calc R . . C24 C 0.21065(18) 0.9958(4) 0.1419(2) 0.0254(10) Uani 1 1 d . . . C25 C 0.15802(19) 1.0652(5) 0.1100(2) 0.0302(10) Uani 1 1 d . . . C26 C 0.1551(2) 1.1644(5) 0.0547(2) 0.0390(12) Uani 1 1 d . . . H26 H 0.1201 1.2099 0.0337 0.047 Uiso 1 1 calc R . . C27 C 0.2004(2) 1.1994(6) 0.0294(3) 0.0436(13) Uani 1 1 d . . . H27 H 0.1970 1.2681 -0.0084 0.052 Uiso 1 1 calc R . . C28 C 0.2509(2) 1.1325(5) 0.0599(2) 0.0382(12) Uani 1 1 d . . . H28 H 0.2826 1.1570 0.0428 0.046 Uiso 1 1 calc R . . C29 C 0.25748(19) 1.0300(4) 0.1150(2) 0.0264(10) Uani 1 1 d . . . C30 C 0.10762(19) 1.0362(5) 0.1389(3) 0.0349(11) Uani 1 1 d . . . H30 H 0.1071 0.9264 0.1485 0.042 Uiso 1 1 calc R . . C31 C 0.1133(2) 1.1165(5) 0.2093(3) 0.0407(12) Uani 1 1 d . . . H31A H 0.1490 1.0890 0.2417 0.061 Uiso 1 1 calc R . . H31B H 0.0823 1.0867 0.2293 0.061 Uiso 1 1 calc R . . H31C H 0.1121 1.2250 0.2017 0.061 Uiso 1 1 calc R . . C32 C 0.0508(2) 1.0754(7) 0.0893(3) 0.0597(16) Uani 1 1 d . . . H32A H 0.0471 1.1844 0.0847 0.090 Uiso 1 1 calc R . . H32B H 0.0206 1.0357 0.1084 0.090 Uiso 1 1 calc R . . H32C H 0.0483 1.0310 0.0430 0.090 Uiso 1 1 calc R . . C33 C 0.31450(19) 0.9641(5) 0.1469(2) 0.0321(11) Uani 1 1 d . . . H33 H 0.3089 0.8715 0.1728 0.039 Uiso 1 1 calc R . . C34 C 0.3500(2) 1.0719(5) 0.2001(3) 0.0448(13) Uani 1 1 d . . . H34A H 0.3567 1.1636 0.1760 0.067 Uiso 1 1 calc R . . H34B H 0.3859 1.0246 0.2223 0.067 Uiso 1 1 calc R . . H34C H 0.3302 1.0967 0.2360 0.067 Uiso 1 1 calc R . . C35 C 0.3466(2) 0.9196(7) 0.0931(3) 0.0573(16) Uani 1 1 d . . . H35A H 0.3244 0.8482 0.0597 0.086 Uiso 1 1 calc R . . H35B H 0.3823 0.8732 0.1172 0.086 Uiso 1 1 calc R . . H35C H 0.3539 1.0089 0.0678 0.086 Uiso 1 1 calc R . . C36 C 0.2450(2) 0.3975(5) 0.2062(2) 0.0361(11) Uani 1 1 d . . . H36A H 0.2825 0.3658 0.2021 0.043 Uiso 1 1 calc R . . H36B H 0.2165 0.3371 0.1731 0.043 Uiso 1 1 calc R . . C37 C 0.2401(2) 0.3739(5) 0.2795(2) 0.0363(11) Uani 1 1 d . . . H37A H 0.2004 0.3815 0.2810 0.044 Uiso 1 1 calc R . . H37B H 0.2539 0.2728 0.2959 0.044 Uiso 1 1 calc R . . C38 C 0.2246(2) 0.5795(5) 0.1151(2) 0.0387(12) Uani 1 1 d . . . H38A H 0.2548 0.5391 0.0964 0.058 Uiso 1 1 calc R . . H38B H 0.2214 0.6876 0.1064 0.058 Uiso 1 1 calc R . . H38C H 0.1892 0.5308 0.0919 0.058 Uiso 1 1 calc R . . C39 C 0.2764(2) 0.4581(6) 0.3966(2) 0.0484(14) Uani 1 1 d . . . H39A H 0.2389 0.4611 0.4049 0.073 Uiso 1 1 calc R . . H39B H 0.2998 0.5354 0.4249 0.073 Uiso 1 1 calc R . . H39C H 0.2931 0.3595 0.4098 0.073 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 0.02232(11) 0.02350(11) 0.01773(11) -0.00128(7) 0.00371(8) -0.00001(8) Si1 0.0286(7) 0.0397(8) 0.0541(9) -0.0108(7) 0.0130(7) 0.0029(6) Si2 0.0262(7) 0.0313(7) 0.0323(7) -0.0029(5) 0.0058(6) -0.0050(5) O1 0.0421(19) 0.0208(15) 0.0184(15) -0.0037(12) 0.0020(14) -0.0009(13) O2 0.0411(19) 0.0322(17) 0.0270(18) 0.0069(14) 0.0030(15) -0.0014(15) N1 0.025(2) 0.028(2) 0.033(2) -0.0040(16) 0.0075(17) -0.0001(16) N2 0.028(2) 0.0221(19) 0.036(2) -0.0067(16) 0.0062(17) -0.0065(16) N3 0.028(2) 0.0286(19) 0.027(2) -0.0084(16) 0.0083(16) -0.0052(16) N4 0.038(2) 0.080(3) 0.035(2) -0.032(2) 0.020(2) -0.027(2) N5 0.027(2) 0.0274(19) 0.027(2) 0.0054(16) 0.0050(16) 0.0051(16) C1 0.027(2) 0.028(2) 0.030(3) 0.0032(19) 0.007(2) -0.005(2) C2 0.038(3) 0.035(3) 0.026(2) -0.001(2) 0.015(2) -0.004(2) C3 0.035(3) 0.036(3) 0.043(3) -0.016(2) 0.010(2) -0.005(2) C4 0.042(5) 0.031(4) 0.044(5) -0.011(4) 0.009(4) 0.000(4) C4' 0.057(10) 0.035(8) 0.028(8) -0.023(6) 0.006(7) -0.024(8) C5 0.061(4) 0.106(5) 0.049(4) -0.051(4) 0.026(3) -0.045(4) C6 0.025(2) 0.037(3) 0.035(3) -0.006(2) 0.005(2) 0.000(2) C7 0.035(3) 0.057(3) 0.046(3) -0.010(3) 0.011(3) -0.012(3) C8 0.032(3) 0.082(5) 0.074(5) -0.035(4) 0.013(3) -0.021(3) C9 0.042(4) 0.066(4) 0.080(5) -0.010(4) -0.019(3) 0.011(3) C10 0.066(4) 0.047(4) 0.066(4) 0.002(3) -0.022(3) 0.005(3) C11 0.045(3) 0.041(3) 0.052(3) 0.000(3) -0.015(3) -0.001(3) C12 0.034(3) 0.037(3) 0.024(2) -0.0106(19) 0.009(2) -0.008(2) C13 0.038(3) 0.044(3) 0.028(3) -0.004(2) 0.013(2) -0.009(2) C14 0.048(3) 0.072(4) 0.031(3) -0.006(3) 0.020(3) -0.011(3) C15 0.036(3) 0.091(5) 0.042(3) -0.020(3) 0.018(3) 0.005(3) C16 0.056(4) 0.064(4) 0.043(3) -0.014(3) 0.007(3) 0.022(3) C17 0.055(3) 0.042(3) 0.032(3) -0.002(2) 0.009(3) 0.001(3) C18 0.070(4) 0.046(3) 0.057(4) -0.008(3) 0.032(3) 0.001(3) C19 0.054(4) 0.044(3) 0.057(4) -0.011(3) -0.007(3) 0.018(3) C20 0.045(4) 0.089(5) 0.137(7) -0.057(5) 0.045(4) -0.012(4) C21 0.029(3) 0.050(3) 0.068(4) -0.006(3) 0.007(3) -0.003(2) C22 0.042(3) 0.038(3) 0.041(3) -0.003(2) 0.013(2) -0.011(2) C23 0.043(3) 0.045(3) 0.033(3) 0.001(2) 0.001(2) -0.008(2) C24 0.033(3) 0.017(2) 0.023(2) -0.0038(17) 0.002(2) -0.0002(18) C25 0.033(3) 0.028(2) 0.026(2) -0.0037(19) 0.000(2) 0.001(2) C26 0.046(3) 0.032(3) 0.032(3) 0.000(2) -0.004(2) 0.009(2) C27 0.066(4) 0.038(3) 0.025(3) 0.008(2) 0.010(3) 0.008(3) C28 0.055(3) 0.032(3) 0.032(3) 0.001(2) 0.019(2) -0.001(2) C29 0.037(3) 0.016(2) 0.023(2) -0.0030(17) 0.002(2) 0.0006(18) C30 0.030(3) 0.027(2) 0.043(3) 0.000(2) 0.000(2) 0.002(2) C31 0.040(3) 0.037(3) 0.048(3) -0.001(2) 0.016(3) 0.004(2) C32 0.037(3) 0.069(4) 0.064(4) 0.003(3) -0.006(3) 0.008(3) C33 0.035(3) 0.028(2) 0.035(3) 0.002(2) 0.011(2) -0.001(2) C34 0.040(3) 0.036(3) 0.052(3) 0.004(2) 0.000(3) -0.003(2) C35 0.061(4) 0.062(4) 0.056(4) 0.000(3) 0.029(3) 0.020(3) C36 0.051(3) 0.020(2) 0.034(3) -0.0026(19) 0.005(2) 0.004(2) C37 0.046(3) 0.020(2) 0.040(3) 0.000(2) 0.006(2) -0.004(2) C38 0.052(3) 0.039(3) 0.022(2) -0.001(2) 0.003(2) 0.006(2) C39 0.062(4) 0.049(3) 0.029(3) 0.015(2) 0.003(3) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 N5 2.214(3) . ? Yb1 N4 2.287(4) . ? Yb1 N2 2.317(3) . ? Yb1 O1 2.402(3) . ? Yb1 N1 2.432(4) . ? Yb1 O2 2.439(3) . ? Yb1 N3 2.514(4) . ? Yb1 C1 2.738(4) . ? Yb1 C2 2.814(4) . ? Si1 N1 1.728(4) . ? Si1 C18 1.857(6) . ? Si1 C20 1.867(6) . ? Si1 C19 1.876(6) . ? Si2 N3 1.729(4) . ? Si2 C23 1.867(5) . ? Si2 C21 1.874(5) . ? Si2 C22 1.874(5) . ? O1 C36 1.421(5) . ? O1 C38 1.439(5) . ? O2 C37 1.426(5) . ? O2 C39 1.431(5) . ? N1 C1 1.344(6) . ? N2 C1 1.317(6) . ? N2 C3 1.461(5) . ? N3 C2 1.333(5) . ? N4 C2 1.317(6) . ? N4 C5 1.470(6) . ? N5 C24 1.381(5) . ? N5 H5 0.8800 . ? C1 C6 1.511(6) . ? C2 C12 1.511(6) . ? C3 C4' 1.481(12) . ? C3 C4 1.540(8) . ? C4 C4' 1.147(16) . ? C4 C5 1.461(9) . ? C4' C5 1.488(12) . ? C6 C7 1.383(7) . ? C6 C11 1.387(7) . ? C7 C8 1.416(8) . ? C7 H7 0.9500 . ? C8 C9 1.383(9) . ? C8 H8 0.9500 . ? C9 C10 1.347(9) . ? C9 H9 0.9500 . ? C10 C11 1.376(7) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C17 1.383(7) . ? C12 C13 1.385(6) . ? C13 C14 1.383(7) . ? C13 H13 0.9500 . ? C14 C15 1.376(8) . ? C14 H14 0.9500 . ? C15 C16 1.378(8) . ? C15 H15 0.9500 . ? C16 C17 1.387(7) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 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 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C29 1.419(6) . ? C24 C25 1.433(6) . ? C25 C26 1.390(6) . ? C25 C30 1.514(7) . ? C26 C27 1.369(7) . ? C26 H26 0.9500 . ? C27 C28 1.378(7) . ? C27 H27 0.9500 . ? C28 C29 1.397(6) . ? C28 H28 0.9500 . ? C29 C33 1.508(6) . ? C30 C31 1.534(6) . ? C30 C32 1.535(7) . ? C30 H30 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C35 1.525(7) . ? C33 C34 1.526(6) . ? C33 H33 1.0000 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.492(6) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 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 N5 Yb1 N4 105.89(16) . . ? N5 Yb1 N2 100.33(13) . . ? N4 Yb1 N2 73.97(13) . . ? N5 Yb1 O1 85.62(11) . . ? N4 Yb1 O1 138.22(13) . . ? N2 Yb1 O1 144.60(12) . . ? N5 Yb1 N1 118.03(13) . . ? N4 Yb1 N1 117.44(14) . . ? N2 Yb1 N1 56.88(12) . . ? O1 Yb1 N1 89.37(11) . . ? N5 Yb1 O2 147.63(12) . . ? N4 Yb1 O2 87.42(15) . . ? N2 Yb1 O2 111.78(12) . . ? O1 Yb1 O2 65.96(10) . . ? N1 Yb1 O2 78.56(11) . . ? N5 Yb1 N3 85.06(13) . . ? N4 Yb1 N3 55.48(12) . . ? N2 Yb1 N3 128.33(12) . . ? O1 Yb1 N3 86.76(11) . . ? N1 Yb1 N3 156.24(12) . . ? O2 Yb1 N3 78.45(11) . . ? N5 Yb1 C1 117.25(13) . . ? N4 Yb1 C1 91.92(14) . . ? N2 Yb1 C1 28.67(12) . . ? O1 Yb1 C1 118.74(12) . . ? N1 Yb1 C1 29.38(12) . . ? O2 Yb1 C1 90.99(12) . . ? N3 Yb1 C1 145.73(12) . . ? N5 Yb1 C2 93.40(14) . . ? N4 Yb1 C2 27.52(13) . . ? N2 Yb1 C2 100.23(13) . . ? O1 Yb1 C2 114.32(12) . . ? N1 Yb1 C2 142.59(13) . . ? O2 Yb1 C2 85.13(12) . . ? N3 Yb1 C2 28.27(12) . . ? C1 Yb1 C2 119.34(13) . . ? N1 Si1 C18 108.0(2) . . ? N1 Si1 C20 115.6(2) . . ? C18 Si1 C20 105.5(3) . . ? N1 Si1 C19 111.6(2) . . ? C18 Si1 C19 108.8(3) . . ? C20 Si1 C19 107.1(3) . . ? N3 Si2 C23 107.3(2) . . ? N3 Si2 C21 115.5(2) . . ? C23 Si2 C21 105.5(3) . . ? N3 Si2 C22 111.5(2) . . ? C23 Si2 C22 109.7(2) . . ? C21 Si2 C22 107.2(2) . . ? C36 O1 C38 112.5(3) . . ? C36 O1 Yb1 121.1(2) . . ? C38 O1 Yb1 125.1(2) . . ? C37 O2 C39 112.5(4) . . ? C37 O2 Yb1 115.9(2) . . ? C39 O2 Yb1 119.5(3) . . ? C1 N1 Si1 126.6(3) . . ? C1 N1 Yb1 88.0(3) . . ? Si1 N1 Yb1 142.82(19) . . ? C1 N2 C3 121.2(4) . . ? C1 N2 Yb1 93.7(3) . . ? C3 N2 Yb1 137.4(3) . . ? C2 N3 Si2 125.9(3) . . ? C2 N3 Yb1 88.5(3) . . ? Si2 N3 Yb1 145.60(19) . . ? C2 N4 C5 119.7(4) . . ? C2 N4 Yb1 99.1(3) . . ? C5 N4 Yb1 138.0(3) . . ? C24 N5 Yb1 155.2(3) . . ? C24 N5 H5 102.4 . . ? Yb1 N5 H5 102.4 . . ? N2 C1 N1 116.6(4) . . ? N2 C1 C6 121.4(4) . . ? N1 C1 C6 121.9(4) . . ? N2 C1 Yb1 57.6(2) . . ? N1 C1 Yb1 62.6(2) . . ? C6 C1 Yb1 158.0(3) . . ? N4 C2 N3 115.7(4) . . ? N4 C2 C12 121.7(4) . . ? N3 C2 C12 122.6(4) . . ? N4 C2 Yb1 53.4(2) . . ? N3 C2 Yb1 63.3(2) . . ? C12 C2 Yb1 168.8(3) . . ? N2 C3 C4' 111.9(6) . . ? N2 C3 C4 112.0(4) . . ? C4' C3 C4 44.6(6) . . ? C4' C4 C5 68.4(7) . . ? C4' C4 C3 65.0(7) . . ? C5 C4 C3 117.4(6) . . ? C4 C4' C3 70.5(8) . . ? C4 C4' C5 65.9(8) . . ? C3 C4' C5 119.6(9) . . ? C4 C5 N4 109.3(5) . . ? C4 C5 C4' 45.8(6) . . ? N4 C5 C4' 118.1(6) . . ? C7 C6 C11 119.3(5) . . ? C7 C6 C1 121.5(4) . . ? C11 C6 C1 119.1(4) . . ? C6 C7 C8 118.9(6) . . ? C6 C7 H7 120.6 . . ? C8 C7 H7 120.6 . . ? C9 C8 C7 119.7(6) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C10 C9 C8 120.6(6) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C6 120.9(6) . . ? C10 C11 H11 119.5 . . ? C6 C11 H11 119.5 . . ? C17 C12 C13 119.6(4) . . ? C17 C12 C2 120.4(4) . . ? C13 C12 C2 120.0(4) . . ? C14 C13 C12 119.5(5) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? C15 C14 C13 121.0(5) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 119.5(5) . . ? C14 C15 H15 120.3 . . ? C16 C15 H15 120.3 . . ? C15 C16 C17 120.1(5) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C12 C17 C16 120.2(5) . . ? C12 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? Si1 C18 H18A 109.5 . . ? Si1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si1 C19 H19A 109.5 . . ? Si1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si1 C20 H20A 109.5 . . ? Si1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si2 C21 H21A 109.5 . . ? Si2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si2 C22 H22A 109.5 . . ? Si2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? Si2 C23 H23A 109.5 . . ? Si2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N5 C24 C29 120.1(4) . . ? N5 C24 C25 121.4(4) . . ? C29 C24 C25 118.5(4) . . ? C26 C25 C24 118.8(4) . . ? C26 C25 C30 121.1(4) . . ? C24 C25 C30 120.0(4) . . ? C27 C26 C25 122.9(5) . . ? C27 C26 H26 118.5 . . ? C25 C26 H26 118.5 . . ? C26 C27 C28 118.2(5) . . ? C26 C27 H27 120.9 . . ? C28 C27 H27 120.9 . . ? C27 C28 C29 122.7(5) . . ? C27 C28 H28 118.7 . . ? C29 C28 H28 118.7 . . ? C28 C29 C24 118.9(4) . . ? C28 C29 C33 119.5(4) . . ? C24 C29 C33 121.6(4) . . ? C25 C30 C31 111.2(4) . . ? C25 C30 C32 115.3(4) . . ? C31 C30 C32 109.2(4) . . ? C25 C30 H30 106.9 . . ? C31 C30 H30 106.9 . . ? C32 C30 H30 106.9 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C29 C33 C35 114.0(4) . . ? C29 C33 C34 110.7(4) . . ? C35 C33 C34 109.4(4) . . ? C29 C33 H33 107.5 . . ? C35 C33 H33 107.5 . . ? C34 C33 H33 107.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O1 C36 C37 108.6(4) . . ? O1 C36 H36A 110.0 . . ? C37 C36 H36A 110.0 . . ? O1 C36 H36B 110.0 . . ? C37 C36 H36B 110.0 . . ? H36A C36 H36B 108.3 . . ? O2 C37 C36 108.9(4) . . ? O2 C37 H37A 109.9 . . ? C36 C37 H37A 109.9 . . ? O2 C37 H37B 109.9 . . ? C36 C37 H37B 109.9 . . ? H37A C37 H37B 108.3 . . ? O1 C38 H38A 109.5 . . ? O1 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? O1 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O2 C39 H39A 109.5 . . ? O2 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O2 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 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 N5 Yb1 O1 C36 -169.4(3) . . . . ? N4 Yb1 O1 C36 -60.3(4) . . . . ? N2 Yb1 O1 C36 88.9(4) . . . . ? N1 Yb1 O1 C36 72.4(3) . . . . ? O2 Yb1 O1 C36 -5.3(3) . . . . ? N3 Yb1 O1 C36 -84.1(3) . . . . ? C1 Yb1 O1 C36 71.8(3) . . . . ? C2 Yb1 O1 C36 -77.6(3) . . . . ? N5 Yb1 O1 C38 24.9(3) . . . . ? N4 Yb1 O1 C38 134.0(4) . . . . ? N2 Yb1 O1 C38 -76.8(4) . . . . ? N1 Yb1 O1 C38 -93.2(3) . . . . ? O2 Yb1 O1 C38 -171.0(4) . . . . ? N3 Yb1 O1 C38 110.2(3) . . . . ? C1 Yb1 O1 C38 -93.9(3) . . . . ? C2 Yb1 O1 C38 116.7(3) . . . . ? N5 Yb1 O2 C37 8.3(4) . . . . ? N4 Yb1 O2 C37 124.5(3) . . . . ? N2 Yb1 O2 C37 -163.9(3) . . . . ? O1 Yb1 O2 C37 -22.4(3) . . . . ? N1 Yb1 O2 C37 -116.9(3) . . . . ? N3 Yb1 O2 C37 69.2(3) . . . . ? C1 Yb1 O2 C37 -143.6(3) . . . . ? C2 Yb1 O2 C37 97.0(3) . . . . ? N5 Yb1 O2 C39 -131.5(4) . . . . ? N4 Yb1 O2 C39 -15.4(3) . . . . ? N2 Yb1 O2 C39 56.2(4) . . . . ? O1 Yb1 O2 C39 -162.2(4) . . . . ? N1 Yb1 O2 C39 103.3(3) . . . . ? N3 Yb1 O2 C39 -70.6(3) . . . . ? C1 Yb1 O2 C39 76.5(3) . . . . ? C2 Yb1 O2 C39 -42.9(3) . . . . ? C18 Si1 N1 C1 -152.0(4) . . . . ? C20 Si1 N1 C1 -34.2(5) . . . . ? C19 Si1 N1 C1 88.5(4) . . . . ? C18 Si1 N1 Yb1 52.6(4) . . . . ? C20 Si1 N1 Yb1 170.4(4) . . . . ? C19 Si1 N1 Yb1 -66.9(4) . . . . ? N5 Yb1 N1 C1 96.4(3) . . . . ? N4 Yb1 N1 C1 -32.3(3) . . . . ? N2 Yb1 N1 C1 12.4(2) . . . . ? O1 Yb1 N1 C1 -178.9(3) . . . . ? O2 Yb1 N1 C1 -113.3(3) . . . . ? N3 Yb1 N1 C1 -98.4(3) . . . . ? C2 Yb1 N1 C1 -47.3(3) . . . . ? N5 Yb1 N1 Si1 -103.1(3) . . . . ? N4 Yb1 N1 Si1 128.1(3) . . . . ? N2 Yb1 N1 Si1 172.9(4) . . . . ? O1 Yb1 N1 Si1 -18.4(3) . . . . ? O2 Yb1 N1 Si1 47.1(3) . . . . ? N3 Yb1 N1 Si1 62.0(5) . . . . ? C1 Yb1 N1 Si1 160.4(5) . . . . ? C2 Yb1 N1 Si1 113.1(3) . . . . ? N5 Yb1 N2 C1 -129.6(3) . . . . ? N4 Yb1 N2 C1 126.7(3) . . . . ? O1 Yb1 N2 C1 -32.5(4) . . . . ? N1 Yb1 N2 C1 -12.7(2) . . . . ? O2 Yb1 N2 C1 46.2(3) . . . . ? N3 Yb1 N2 C1 138.6(3) . . . . ? C2 Yb1 N2 C1 135.0(3) . . . . ? N5 Yb1 N2 C3 83.6(5) . . . . ? N4 Yb1 N2 C3 -20.1(4) . . . . ? O1 Yb1 N2 C3 -179.4(4) . . . . ? N1 Yb1 N2 C3 -159.6(5) . . . . ? O2 Yb1 N2 C3 -100.6(4) . . . . ? N3 Yb1 N2 C3 -8.3(5) . . . . ? C1 Yb1 N2 C3 -146.9(6) . . . . ? C2 Yb1 N2 C3 -11.8(5) . . . . ? C23 Si2 N3 C2 167.7(4) . . . . ? C21 Si2 N3 C2 50.5(5) . . . . ? C22 Si2 N3 C2 -72.2(4) . . . . ? C23 Si2 N3 Yb1 -11.2(4) . . . . ? C21 Si2 N3 Yb1 -128.4(4) . . . . ? C22 Si2 N3 Yb1 108.9(4) . . . . ? N5 Yb1 N3 C2 -106.6(3) . . . . ? N4 Yb1 N3 C2 6.5(3) . . . . ? N2 Yb1 N3 C2 -7.4(3) . . . . ? O1 Yb1 N3 C2 167.5(3) . . . . ? N1 Yb1 N3 C2 86.5(4) . . . . ? O2 Yb1 N3 C2 101.4(3) . . . . ? C1 Yb1 N3 C2 26.9(4) . . . . ? N5 Yb1 N3 Si2 72.5(4) . . . . ? N4 Yb1 N3 Si2 -174.4(4) . . . . ? N2 Yb1 N3 Si2 171.7(3) . . . . ? O1 Yb1 N3 Si2 -13.4(3) . . . . ? N1 Yb1 N3 Si2 -94.4(4) . . . . ? O2 Yb1 N3 Si2 -79.5(3) . . . . ? C1 Yb1 N3 Si2 -153.9(3) . . . . ? C2 Yb1 N3 Si2 179.1(5) . . . . ? N5 Yb1 N4 C2 65.6(3) . . . . ? N2 Yb1 N4 C2 162.1(4) . . . . ? O1 Yb1 N4 C2 -35.9(4) . . . . ? N1 Yb1 N4 C2 -160.1(3) . . . . ? O2 Yb1 N4 C2 -84.4(3) . . . . ? N3 Yb1 N4 C2 -6.7(3) . . . . ? C1 Yb1 N4 C2 -175.3(3) . . . . ? N5 Yb1 N4 C5 -92.8(6) . . . . ? N2 Yb1 N4 C5 3.6(6) . . . . ? O1 Yb1 N4 C5 165.7(6) . . . . ? N1 Yb1 N4 C5 41.5(7) . . . . ? O2 Yb1 N4 C5 117.2(7) . . . . ? N3 Yb1 N4 C5 -165.1(7) . . . . ? C1 Yb1 N4 C5 26.3(7) . . . . ? C2 Yb1 N4 C5 -158.4(9) . . . . ? N4 Yb1 N5 C24 133.8(7) . . . . ? N2 Yb1 N5 C24 57.7(7) . . . . ? O1 Yb1 N5 C24 -87.1(7) . . . . ? N1 Yb1 N5 C24 -0.2(7) . . . . ? O2 Yb1 N5 C24 -115.0(7) . . . . ? N3 Yb1 N5 C24 -174.2(7) . . . . ? C1 Yb1 N5 C24 33.1(7) . . . . ? C2 Yb1 N5 C24 158.7(7) . . . . ? C3 N2 C1 N1 176.3(4) . . . . ? Yb1 N2 C1 N1 21.9(4) . . . . ? C3 N2 C1 C6 0.4(6) . . . . ? Yb1 N2 C1 C6 -154.0(4) . . . . ? C3 N2 C1 Yb1 154.4(4) . . . . ? Si1 N1 C1 N2 173.8(3) . . . . ? Yb1 N1 C1 N2 -20.8(4) . . . . ? Si1 N1 C1 C6 -10.3(6) . . . . ? Yb1 N1 C1 C6 155.1(4) . . . . ? Si1 N1 C1 Yb1 -165.4(4) . . . . ? N5 Yb1 C1 N2 58.6(3) . . . . ? N4 Yb1 C1 N2 -50.4(3) . . . . ? O1 Yb1 C1 N2 159.2(2) . . . . ? N1 Yb1 C1 N2 157.9(4) . . . . ? O2 Yb1 C1 N2 -137.9(3) . . . . ? N3 Yb1 C1 N2 -67.1(3) . . . . ? C2 Yb1 C1 N2 -52.9(3) . . . . ? N5 Yb1 C1 N1 -99.4(3) . . . . ? N4 Yb1 C1 N1 151.7(3) . . . . ? N2 Yb1 C1 N1 -157.9(4) . . . . ? O1 Yb1 C1 N1 1.3(3) . . . . ? O2 Yb1 C1 N1 64.2(3) . . . . ? N3 Yb1 C1 N1 134.9(3) . . . . ? C2 Yb1 C1 N1 149.2(2) . . . . ? N5 Yb1 C1 C6 152.9(8) . . . . ? N4 Yb1 C1 C6 43.9(9) . . . . ? N2 Yb1 C1 C6 94.3(9) . . . . ? O1 Yb1 C1 C6 -106.5(8) . . . . ? N1 Yb1 C1 C6 -107.7(9) . . . . ? O2 Yb1 C1 C6 -43.5(9) . . . . ? N3 Yb1 C1 C6 27.2(10) . . . . ? C2 Yb1 C1 C6 41.4(9) . . . . ? C5 N4 C2 N3 175.1(5) . . . . ? Yb1 N4 C2 N3 11.5(5) . . . . ? C5 N4 C2 C12 -4.3(8) . . . . ? Yb1 N4 C2 C12 -167.8(4) . . . . ? C5 N4 C2 Yb1 163.5(6) . . . . ? Si2 N3 C2 N4 170.3(4) . . . . ? Yb1 N3 C2 N4 -10.3(4) . . . . ? Si2 N3 C2 C12 -10.4(6) . . . . ? Yb1 N3 C2 C12 169.0(4) . . . . ? Si2 N3 C2 Yb1 -179.4(4) . . . . ? N5 Yb1 C2 N4 -118.7(3) . . . . ? N2 Yb1 C2 N4 -17.5(4) . . . . ? O1 Yb1 C2 N4 154.6(3) . . . . ? N1 Yb1 C2 N4 29.8(4) . . . . ? O2 Yb1 C2 N4 93.8(3) . . . . ? N3 Yb1 C2 N4 168.4(5) . . . . ? C1 Yb1 C2 N4 5.4(4) . . . . ? N5 Yb1 C2 N3 73.0(3) . . . . ? N4 Yb1 C2 N3 -168.4(5) . . . . ? N2 Yb1 C2 N3 174.1(3) . . . . ? O1 Yb1 C2 N3 -13.7(3) . . . . ? N1 Yb1 C2 N3 -138.6(3) . . . . ? O2 Yb1 C2 N3 -74.6(3) . . . . ? C1 Yb1 C2 N3 -163.0(2) . . . . ? N5 Yb1 C2 C12 -51.2(17) . . . . ? N4 Yb1 C2 C12 67.5(16) . . . . ? N2 Yb1 C2 C12 50.0(17) . . . . ? O1 Yb1 C2 C12 -137.9(16) . . . . ? N1 Yb1 C2 C12 97.3(17) . . . . ? O2 Yb1 C2 C12 161.3(17) . . . . ? N3 Yb1 C2 C12 -124.1(18) . . . . ? C1 Yb1 C2 C12 72.9(17) . . . . ? C1 N2 C3 C4' -94.1(8) . . . . ? Yb1 N2 C3 C4' 46.3(9) . . . . ? C1 N2 C3 C4 -142.4(5) . . . . ? Yb1 N2 C3 C4 -1.9(7) . . . . ? N2 C3 C4 C4' 99.3(8) . . . . ? N2 C3 C4 C5 53.8(8) . . . . ? C4' C3 C4 C5 -45.5(8) . . . . ? C5 C4 C4' C3 137.1(6) . . . . ? C3 C4 C4' C5 -137.1(6) . . . . ? N2 C3 C4' C4 -99.7(8) . . . . ? N2 C3 C4' C5 -54.1(13) . . . . ? C4 C3 C4' C5 45.6(9) . . . . ? C4' C4 C5 N4 -110.8(9) . . . . ? C3 C4 C5 N4 -66.7(8) . . . . ? C3 C4 C5 C4' 44.0(8) . . . . ? C2 N4 C5 C4 -122.5(6) . . . . ? Yb1 N4 C5 C4 32.8(9) . . . . ? C2 N4 C5 C4' -171.9(8) . . . . ? Yb1 N4 C5 C4' -16.6(12) . . . . ? C3 C4' C5 C4 -47.5(9) . . . . ? C4 C4' C5 N4 90.2(9) . . . . ? C3 C4' C5 N4 42.7(15) . . . . ? N2 C1 C6 C7 -79.3(6) . . . . ? N1 C1 C6 C7 105.0(5) . . . . ? Yb1 C1 C6 C7 -159.7(7) . . . . ? N2 C1 C6 C11 99.1(6) . . . . ? N1 C1 C6 C11 -76.6(6) . . . . ? Yb1 C1 C6 C11 18.7(11) . . . . ? C11 C6 C7 C8 3.4(8) . . . . ? C1 C6 C7 C8 -178.2(5) . . . . ? C6 C7 C8 C9 -3.2(8) . . . . ? C7 C8 C9 C10 0.6(10) . . . . ? C8 C9 C10 C11 1.8(10) . . . . ? C9 C10 C11 C6 -1.6(10) . . . . ? C7 C6 C11 C10 -1.0(8) . . . . ? C1 C6 C11 C10 -179.5(5) . . . . ? N4 C2 C12 C17 86.9(6) . . . . ? N3 C2 C12 C17 -92.4(6) . . . . ? Yb1 C2 C12 C17 26.3(19) . . . . ? N4 C2 C12 C13 -92.1(6) . . . . ? N3 C2 C12 C13 88.6(6) . . . . ? Yb1 C2 C12 C13 -152.7(15) . . . . ? C17 C12 C13 C14 1.9(7) . . . . ? C2 C12 C13 C14 -179.1(4) . . . . ? C12 C13 C14 C15 -1.0(8) . . . . ? C13 C14 C15 C16 0.0(8) . . . . ? C14 C15 C16 C17 0.0(9) . . . . ? C13 C12 C17 C16 -1.9(7) . . . . ? C2 C12 C17 C16 179.1(5) . . . . ? C15 C16 C17 C12 1.0(8) . . . . ? Yb1 N5 C24 C29 -1.3(9) . . . . ? Yb1 N5 C24 C25 178.7(5) . . . . ? N5 C24 C25 C26 179.3(4) . . . . ? C29 C24 C25 C26 -0.8(6) . . . . ? N5 C24 C25 C30 2.4(6) . . . . ? C29 C24 C25 C30 -177.7(4) . . . . ? C24 C25 C26 C27 -0.2(7) . . . . ? C30 C25 C26 C27 176.7(4) . . . . ? C25 C26 C27 C28 0.3(7) . . . . ? C26 C27 C28 C29 0.6(7) . . . . ? C27 C28 C29 C24 -1.5(7) . . . . ? C27 C28 C29 C33 -178.6(4) . . . . ? N5 C24 C29 C28 -178.5(4) . . . . ? C25 C24 C29 C28 1.6(6) . . . . ? N5 C24 C29 C33 -1.4(6) . . . . ? C25 C24 C29 C33 178.6(4) . . . . ? C26 C25 C30 C31 -104.2(5) . . . . ? C24 C25 C30 C31 72.6(5) . . . . ? C26 C25 C30 C32 20.8(6) . . . . ? C24 C25 C30 C32 -162.3(4) . . . . ? C28 C29 C33 C35 -42.3(6) . . . . ? C24 C29 C33 C35 140.7(4) . . . . ? C28 C29 C33 C34 81.5(5) . . . . ? C24 C29 C33 C34 -95.5(5) . . . . ? C38 O1 C36 C37 -163.0(4) . . . . ? Yb1 O1 C36 C37 29.7(5) . . . . ? C39 O2 C37 C36 -171.9(4) . . . . ? Yb1 O2 C37 C36 45.5(4) . . . . ? O1 C36 C37 O2 -47.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.236 _refine_diff_density_min -1.266 _refine_diff_density_rms 0.093