# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Schulz, Emmanuelle' _publ_contact_author_email emmaschulz@icmo.u-psud.fr _publ_section_title ; Well-defined and easily accessible yttrium complexes for enantioselective cyclisation of amines tethered to 1,2-di-substituted alkenes ; loop_ _publ_author_name E.Schulz Yu.Chapurina J.Hannedouche J.Collin R.Guillot ; A.Trifonov ; # Attachment '- Supporting Information for Publication.cif' data_955GuillotICMMO _database_code_depnum_ccdc_archive 'CCDC 779900' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C76 H96 Li2 N4 O2 Si2 Y2, 2(C6 H6)' _chemical_formula_sum 'C88 H108 Li2 N4 O2 Si2 Y2' _chemical_properties_physical 'air-sensitive, oxygen-sensitive' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour yellow _diffrn_ambient_temperature 100(1) _chemical_formula_weight 1501.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0031 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' Li Li 0.0003 0.0001 '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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0826 0.0707 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.8803 3.5812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_int_tables_number 19 _chemical_absolute_configuration ad loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.1174(5) _cell_length_b 25.9601(12) _cell_length_c 27.1473(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7834.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 8809 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 29.91 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.190 _exptl_crystal_size_min 0.170 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.273 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3160 _exptl_absorpt_coefficient_mu 1.554 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.712 _exptl_absorpt_correction_T_max 0.73 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'kappa X8 APEX II Bruker ICMMO' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 98880 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0763 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.09 _diffrn_reflns_theta_max 30.54 _reflns_number_total 23780 _reflns_number_gt 18913 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. A cyclopentyl group is disordered over two sites with occupancies 0.71:0.29. ; _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^)+(0.0333P)^2^+1.7953P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.013(3) _refine_ls_number_reflns 23780 _refine_ls_number_parameters 984 _refine_ls_number_restraints 177 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.0997 _refine_ls_wR_factor_gt 0.0920 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.003 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 C69B C 0.2712(9) 0.9694(4) 0.2999(3) 0.029(2) Uani 0.29 1 d P A 1 H69C H 0.2776 0.9454 0.3271 0.035 Uiso 0.29 1 calc PR A 1 H69D H 0.3164 0.9561 0.2722 0.035 Uiso 0.29 1 calc PR A 1 C72B C 0.1117(9) 1.0347(4) 0.2967(4) 0.032(2) Uani 0.29 1 d P A 1 H72C H 0.0531 1.0486 0.2738 0.039 Uiso 0.29 1 calc PR A 1 H72D H 0.0819 1.0389 0.3300 0.039 Uiso 0.29 1 calc PR A 1 C70B C 0.3176(8) 1.0232(4) 0.3150(4) 0.030(2) Uani 0.29 1 d P A 1 H70C H 0.3153 1.0273 0.3505 0.035 Uiso 0.29 1 calc PR A 1 H70D H 0.3996 1.0283 0.3037 0.035 Uiso 0.29 1 calc PR A 1 C68B C 0.1372(10) 0.9783(4) 0.2856(4) 0.030(2) Uani 0.29 1 d P A 1 H68B H 0.1221 0.9699 0.2509 0.036 Uiso 0.29 1 calc PR A 1 C71B C 0.2338(12) 1.0610(4) 0.2903(4) 0.030(2) Uani 0.29 1 d P A 1 H71C H 0.2356 1.0942 0.3066 0.036 Uiso 0.29 1 calc PR A 1 H71D H 0.2537 1.0654 0.2558 0.036 Uiso 0.29 1 calc PR A 1 C68A C 0.1853(4) 0.97295(16) 0.31156(15) 0.0279(8) Uani 0.71 1 d P A 2 H68A H 0.2558 0.9520 0.3199 0.033 Uiso 0.71 1 calc PR A 2 C69A C 0.1847(3) 1.02420(15) 0.34049(14) 0.0295(8) Uani 0.71 1 d P A 2 H69B H 0.1188 1.0246 0.3639 0.035 Uiso 0.71 1 calc PR A 2 H69A H 0.2595 1.0282 0.3585 0.035 Uiso 0.71 1 calc PR A 2 C70A C 0.1700(5) 1.06807(18) 0.30303(18) 0.0356(11) Uani 0.71 1 d P A 2 H70A H 0.1146 1.0940 0.3151 0.043 Uiso 0.71 1 calc PR A 2 H70B H 0.2467 1.0843 0.2960 0.043 Uiso 0.71 1 calc PR A 2 C72A C 0.1889(4) 0.99075(16) 0.25728(15) 0.0335(9) Uani 0.71 1 d P A 2 H72B H 0.2711 0.9958 0.2463 0.040 Uiso 0.71 1 calc PR A 2 H72A H 0.1500 0.9658 0.2359 0.040 Uiso 0.71 1 calc PR A 2 C71A C 0.1202(4) 1.04159(15) 0.25768(14) 0.0306(8) Uani 0.71 1 d P A 2 H71B H 0.1362 1.0615 0.2282 0.037 Uiso 0.71 1 calc PR A 2 H71A H 0.0342 1.0359 0.2606 0.037 Uiso 0.71 1 calc PR A 2 Y1 Y 0.029497(19) 1.031326(8) 0.470687(8) 0.01754(5) Uani 1 1 d . A . Y2 Y -0.01252(2) 0.920038(9) 0.393862(9) 0.02187(6) Uani 1 1 d . A . Si1 Si -0.19330(6) 0.98307(3) 0.52073(3) 0.02188(14) Uani 1 1 d D A . C8 C -0.3608(3) 0.98790(15) 0.51867(18) 0.0682(14) Uani 1 1 d . . . H8A H -0.3906 0.9969 0.5507 0.102 Uiso 1 1 calc R . . H8B H -0.3941 0.9554 0.5088 0.102 Uiso 1 1 calc R . . H8C H -0.3839 1.0139 0.4954 0.102 Uiso 1 1 calc R . . C7 C -0.1581(5) 0.92839(14) 0.56286(15) 0.0724(14) Uani 1 1 d . . . H7B H -0.0727 0.9229 0.5636 0.109 Uiso 1 1 calc R . . H7C H -0.1973 0.8978 0.5512 0.109 Uiso 1 1 calc R . . H7A H -0.1862 0.9363 0.5954 0.109 Uiso 1 1 calc R . . C19 C -0.0112(2) 1.20582(8) 0.53505(8) 0.0206(5) Uani 1 1 d . . . C22 C 0.2093(2) 1.21996(10) 0.58206(9) 0.0257(5) Uani 1 1 d . . . H22 H 0.2827 1.2247 0.5979 0.031 Uiso 1 1 calc R . . C20 C 0.0009(2) 1.24264(9) 0.57281(9) 0.0248(5) Uani 1 1 d . . . H20 H -0.0650 1.2626 0.5819 0.030 Uiso 1 1 calc R . . C21 C 0.1085(3) 1.24943(10) 0.59631(10) 0.0287(6) Uani 1 1 d . . . H21 H 0.1152 1.2734 0.6216 0.034 Uiso 1 1 calc R . . C24 C 0.0886(2) 1.17588(9) 0.52008(9) 0.0190(5) Uani 1 1 d . A . C18 C -0.1224(2) 1.19963(9) 0.50961(9) 0.0220(5) Uani 1 1 d . . . H18 H -0.1884 1.2194 0.5188 0.026 Uiso 1 1 calc R . . C23 C 0.1995(2) 1.18422(9) 0.54485(9) 0.0221(5) Uani 1 1 d . . . H23 H 0.2667 1.1652 0.5357 0.027 Uiso 1 1 calc R . . C4 C -0.0358(2) 1.13321(8) 0.45682(8) 0.0196(5) Uani 1 1 d . . . C9 C 0.3644(2) 1.05838(10) 0.47309(10) 0.0247(5) Uani 1 1 d . . . H9 H 0.4033 1.0326 0.4908 0.030 Uiso 1 1 calc R . . C10 C 0.4188(2) 1.07883(11) 0.43282(10) 0.0285(6) Uani 1 1 d . . . H10 H 0.4940 1.0666 0.4236 0.034 Uiso 1 1 calc R . . C16 C 0.2490(2) 1.13667(10) 0.41917(9) 0.0210(5) Uani 1 1 d . . . C15 C 0.2002(2) 1.17819(10) 0.39292(10) 0.0253(5) Uani 1 1 d . . . H15 H 0.1263 1.1916 0.4026 0.030 Uiso 1 1 calc R . . C1 C 0.2474(2) 1.07583(9) 0.48891(9) 0.0212(5) Uani 1 1 d . . . C3 C 0.0771(2) 1.13947(9) 0.48033(9) 0.0180(5) Uani 1 1 d . A . C17 C -0.1337(2) 1.16549(9) 0.47234(10) 0.0225(5) Uani 1 1 d . . . H17 H -0.2072 1.1628 0.4562 0.027 Uiso 1 1 calc R . . C2 C 0.1903(2) 1.11412(9) 0.46119(9) 0.0195(5) Uani 1 1 d . . . C14 C 0.2589(3) 1.19983(11) 0.35304(9) 0.0299(6) Uani 1 1 d . . . H14 H 0.2246 1.2276 0.3365 0.036 Uiso 1 1 calc R . . C13 C 0.3696(3) 1.18014(12) 0.33752(10) 0.0348(7) Uani 1 1 d . . . H13 H 0.4080 1.1941 0.3102 0.042 Uiso 1 1 calc R . . C11 C 0.3645(2) 1.11817(10) 0.40452(9) 0.0252(5) Uani 1 1 d . . . C12 C 0.4211(2) 1.14033(12) 0.36265(10) 0.0323(6) Uani 1 1 d . . . H12 H 0.4948 1.1274 0.3522 0.039 Uiso 1 1 calc R . . N1 N 0.18482(17) 1.05409(8) 0.52810(8) 0.0203(4) Uani 1 1 d . A . N2 N -0.04851(17) 1.09475(8) 0.42200(7) 0.0215(4) Uani 1 1 d . . . C25 C 0.2503(2) 1.01827(10) 0.55934(10) 0.0244(5) Uani 1 1 d . . . H25 H 0.2885 0.9921 0.5385 0.029 Uiso 1 1 calc R . . C26 C 0.1694(2) 0.99141(10) 0.59691(10) 0.0280(6) Uani 1 1 d . . . H26A H 0.1218 0.9646 0.5814 0.034 Uiso 1 1 calc R . . H26B H 0.1157 1.0158 0.6127 0.034 Uiso 1 1 calc R . . C29 C 0.3461(2) 1.04248(11) 0.59299(10) 0.0287(6) Uani 1 1 d . . . H29A H 0.4164 1.0528 0.5743 0.034 Uiso 1 1 calc R . . H29B H 0.3143 1.0722 0.6102 0.034 Uiso 1 1 calc R . . C28 C 0.3763(3) 0.99966(13) 0.62843(13) 0.0439(8) Uani 1 1 d . . . H28B H 0.4019 1.0135 0.6599 0.053 Uiso 1 1 calc R . . H28A H 0.4399 0.9781 0.6153 0.053 Uiso 1 1 calc R . . C27 C 0.2579(3) 0.96835(14) 0.63426(13) 0.0466(8) Uani 1 1 d . . . H27A H 0.2718 0.9322 0.6273 0.056 Uiso 1 1 calc R . . H27B H 0.2267 0.9716 0.6675 0.056 Uiso 1 1 calc R . . C64 C -0.1557(3) 0.81069(10) 0.47357(11) 0.0322(6) Uani 1 1 d . . . H64B H -0.1069 0.8351 0.4918 0.039 Uiso 1 1 calc R . . H64A H -0.1033 0.7860 0.4574 0.039 Uiso 1 1 calc R . . C63 C -0.2362(2) 0.83828(10) 0.43617(11) 0.0307(6) Uani 1 1 d . . . H63 H -0.2732 0.8681 0.4524 0.037 Uiso 1 1 calc R . . C65 C -0.2461(4) 0.78335(13) 0.50767(13) 0.0537(10) Uani 1 1 d . . . H65A H -0.2159 0.7497 0.5172 0.064 Uiso 1 1 calc R . . H65B H -0.2595 0.8035 0.5372 0.064 Uiso 1 1 calc R . . C67 C -0.3338(3) 0.79796(11) 0.42664(14) 0.0447(8) Uani 1 1 d . . . H67A H -0.3042 0.7705 0.4056 0.054 Uiso 1 1 calc R . . H67B H -0.4041 0.8134 0.4115 0.054 Uiso 1 1 calc R . . C66 C -0.3625(3) 0.77793(14) 0.47864(17) 0.0645(12) Uani 1 1 d . . . H66B H -0.4261 0.7982 0.4936 0.077 Uiso 1 1 calc R . . H66A H -0.3878 0.7422 0.4774 0.077 Uiso 1 1 calc R . . N3 N -0.16997(18) 0.85639(8) 0.39294(8) 0.0237(4) Uani 1 1 d . . . C47 C -0.3481(3) 0.90932(11) 0.36846(15) 0.0451(8) Uani 1 1 d . . . H47 H -0.3892 0.9024 0.3976 0.054 Uiso 1 1 calc R . . C48 C -0.3989(3) 0.94051(12) 0.33298(19) 0.0632(13) Uani 1 1 d . . . H48 H -0.4754 0.9537 0.3388 0.076 Uiso 1 1 calc R . . C39 C -0.2304(3) 0.88749(10) 0.35988(12) 0.0319(6) Uani 1 1 d . . . C40 C -0.1707(3) 0.90065(10) 0.31563(11) 0.0354(7) Uani 1 1 d . A . C54 C -0.2268(4) 0.93398(11) 0.28023(13) 0.0491(10) Uani 1 1 d . . . C49 C -0.3414(4) 0.95342(13) 0.28855(17) 0.0593(12) Uani 1 1 d . . . C51 C -0.3393(7) 0.99629(16) 0.2081(2) 0.095(2) Uani 1 1 d . . . H51 H -0.3760 1.0162 0.1839 0.114 Uiso 1 1 calc R . . C52 C -0.2277(7) 0.97816(14) 0.20128(16) 0.093(2) Uani 1 1 d . . . H52 H -0.1885 0.9866 0.1721 0.112 Uiso 1 1 calc R . . C50 C -0.3998(5) 0.98510(14) 0.2515(2) 0.0852(19) Uani 1 1 d . . . H50 H -0.4769 0.9978 0.2568 0.102 Uiso 1 1 calc R . . O2 O -0.00082(18) 0.73364(6) 0.37639(7) 0.0315(4) Uani 1 1 d . . . C76 C 0.1187(3) 0.71638(11) 0.36250(11) 0.0372(7) Uani 1 1 d . . . H76A H 0.1759 0.7242 0.3884 0.045 Uiso 1 1 calc R . . H76B H 0.1445 0.7336 0.3326 0.045 Uiso 1 1 calc R . . C75 C 0.1123(4) 0.65938(15) 0.35440(18) 0.0694(13) Uani 1 1 d . . . H75B H 0.0930 0.6513 0.3204 0.083 Uiso 1 1 calc R . . H75A H 0.1872 0.6427 0.3633 0.083 Uiso 1 1 calc R . . C73 C -0.0756(3) 0.68980(12) 0.38740(16) 0.0551(10) Uani 1 1 d . . . H73A H -0.1369 0.6850 0.3624 0.066 Uiso 1 1 calc R . . H73B H -0.1141 0.6935 0.4193 0.066 Uiso 1 1 calc R . . C74 C 0.0148(5) 0.64432(13) 0.3875(2) 0.0850(15) Uani 1 1 d . . . H74A H 0.0454 0.6384 0.4205 0.102 Uiso 1 1 calc R . . H74B H -0.0236 0.6130 0.3759 0.102 Uiso 1 1 calc R . . N4 N 0.0690(3) 0.94328(9) 0.31969(10) 0.0403(6) Uani 1 1 d . . . C41 C -0.0592(3) 0.87200(10) 0.30039(10) 0.0359(7) Uani 1 1 d . . . C42 C 0.0531(3) 0.89626(11) 0.29707(11) 0.0430(8) Uani 1 1 d . A . C57 C 0.0231(4) 0.79378(11) 0.26083(10) 0.0506(10) Uani 1 1 d . . . C61 C -0.1856(4) 0.79301(12) 0.28795(12) 0.0492(10) Uani 1 1 d . . . H61 H -0.2520 0.8095 0.3015 0.059 Uiso 1 1 calc R A . C56 C 0.1346(5) 0.82092(13) 0.25484(12) 0.0613(12) Uani 1 1 d . A . H56 H 0.1977 0.8046 0.2386 0.074 Uiso 1 1 calc R . . C62 C -0.0759(3) 0.81998(11) 0.28363(10) 0.0416(8) Uani 1 1 d . A . C55 C 0.1515(4) 0.86940(13) 0.27194(14) 0.0590(11) Uani 1 1 d . . . H55 H 0.2253 0.8856 0.2677 0.071 Uiso 1 1 calc R A . C58 C 0.0072(5) 0.74209(12) 0.24517(11) 0.0624(13) Uani 1 1 d . A . H58 H 0.0714 0.7250 0.2305 0.075 Uiso 1 1 calc R . . C59 C -0.0987(5) 0.71677(13) 0.25101(13) 0.0651(14) Uani 1 1 d . . . H59 H -0.1061 0.6827 0.2409 0.078 Uiso 1 1 calc R A . C60 C -0.1965(4) 0.74222(13) 0.27229(14) 0.0633(13) Uani 1 1 d . A . H60 H -0.2694 0.7251 0.2760 0.076 Uiso 1 1 calc R . . C5 C -0.1103(2) 1.04079(9) 0.54124(9) 0.0200(5) Uani 1 1 d D A . H5B H -0.160(2) 1.0707(7) 0.5346(8) 0.030 Uiso 1 1 d D . . H5A H -0.107(2) 1.0398(9) 0.57691(13) 0.030 Uiso 1 1 d D . . C6 C -0.1384(3) 0.96686(14) 0.45808(12) 0.0451(9) Uani 1 1 d D . . H6B H -0.184(2) 0.9890(8) 0.43626(10) 0.068 Uiso 1 1 d D . . H6A H -0.171(2) 0.9329(4) 0.4515(4) 0.068 Uiso 1 1 d D . . C53 C -0.1672(5) 0.94766(12) 0.23489(13) 0.0639(13) Uani 1 1 d . . . H53 H -0.0895 0.9362 0.2284 0.077 Uiso 1 1 calc R . . C43 C 0.1235(2) 0.84586(11) 0.41154(11) 0.0304(6) Uani 1 1 d D . . H43B H 0.1699(15) 0.8378(10) 0.3823(5) 0.046 Uiso 1 1 d D . . H43A H 0.0601(16) 0.8680(7) 0.3991(8) 0.046 Uiso 1 1 d D . . C44 C 0.1618(3) 0.95547(12) 0.44396(16) 0.0536(11) Uani 1 1 d D . . H44A H 0.170(3) 0.9686(15) 0.4107(5) 0.080 Uiso 1 1 d D . . H44B H 0.217(3) 0.9769(12) 0.4627(10) 0.080 Uiso 1 1 d D . . C45 C 0.1857(6) 0.87065(19) 0.51663(16) 0.102(2) Uani 1 1 d . . . H45B H 0.2333 0.8412 0.5253 0.153 Uiso 1 1 calc R A . H45A H 0.1020 0.8627 0.5207 0.153 Uiso 1 1 calc R . . H45C H 0.2068 0.8991 0.5376 0.153 Uiso 1 1 calc R . . C46 C 0.3785(3) 0.8845(2) 0.4378(3) 0.103(3) Uani 1 1 d . . . H46A H 0.4087 0.8517 0.4487 0.154 Uiso 1 1 calc R A . H46B H 0.4194 0.9115 0.4553 0.154 Uiso 1 1 calc R . . H46C H 0.3921 0.8883 0.4032 0.154 Uiso 1 1 calc R . . C30 C -0.1514(2) 1.09876(10) 0.38917(10) 0.0292(6) Uani 1 1 d . D . H30 H -0.2251 1.1002 0.4090 0.035 Uiso 1 1 calc R . . C34 C -0.1606(3) 1.05319(14) 0.35300(13) 0.0487(9) Uani 1 1 d . D . H34B H -0.0814 1.0403 0.3446 0.058 Uiso 1 1 calc R . . H34A H -0.2075 1.0254 0.3672 0.058 Uiso 1 1 calc R . . C33 C -0.2225(4) 1.07506(15) 0.30821(14) 0.0606(11) Uani 1 1 d . . . H33A H -0.3076 1.0808 0.3137 0.073 Uiso 1 1 calc R B 3 H33B H -0.2112 1.0537 0.2793 0.073 Uiso 1 1 calc R B 3 C31 C -0.1461(4) 1.14661(12) 0.35570(12) 0.0464(8) Uani 1 1 d . . . H31A H -0.2136 1.1693 0.3621 0.056 Uiso 1 1 calc R C 3 H31B H -0.0720 1.1655 0.3608 0.056 Uiso 1 1 calc R C 3 Li2 Li -0.0356(4) 0.80696(16) 0.37536(16) 0.0269(9) Uani 1 1 d . A . O1 O 0.02424(16) 1.11541(7) 0.63129(6) 0.0249(4) Uani 1 1 d . A . C35 C -0.0944(2) 1.13333(12) 0.64534(11) 0.0326(6) Uani 1 1 d . . . H35A H -0.1460 1.1045 0.6538 0.039 Uiso 1 1 calc R . . H35B H -0.1313 1.1525 0.6186 0.039 Uiso 1 1 calc R . . C38 C 0.1065(3) 1.12259(12) 0.67191(10) 0.0344(6) Uani 1 1 d . . . H38B H 0.1715 1.1455 0.6625 0.041 Uiso 1 1 calc R . . H38A H 0.1406 1.0899 0.6820 0.041 Uiso 1 1 calc R . . C36 C -0.0748(3) 1.16753(14) 0.68937(12) 0.0476(8) Uani 1 1 d . . . H36B H -0.0614 1.2029 0.6793 0.057 Uiso 1 1 calc R . . H36A H -0.1433 1.1663 0.7115 0.057 Uiso 1 1 calc R . . Li1 Li 0.0497(4) 1.09041(17) 0.56529(16) 0.0249(9) Uani 1 1 d . . . C37 C 0.0341(4) 1.14576(16) 0.71315(13) 0.0578(10) Uani 1 1 d . . . H37A H 0.0122 1.1196 0.7371 0.069 Uiso 1 1 calc R . . H37B H 0.0795 1.1726 0.7297 0.069 Uiso 1 1 calc R . . C32B C -0.2178(7) 1.1382(3) 0.3113(3) 0.0413(16) Uani 0.50 1 d P D 4 H32A H -0.1791 1.1529 0.2825 0.050 Uiso 0.50 1 calc PR D 4 H32B H -0.2977 1.1528 0.3147 0.050 Uiso 0.50 1 calc PR D 4 C32A C -0.1519(8) 1.1256(2) 0.3050(3) 0.0392(16) Uani 0.50 1 d P D 3 H32C H -0.0715 1.1194 0.2924 0.047 Uiso 0.50 1 calc PR D 3 H32D H -0.1923 1.1497 0.2832 0.047 Uiso 0.50 1 calc PR D 3 Si2 Si 0.21535(7) 0.88833(3) 0.45074(4) 0.0375(2) Uani 1 1 d D A . C81 C 0.5224(3) 0.20996(10) 0.57165(10) 0.0337(6) Uani 1 1 d U . . H81 H 0.4900 0.2414 0.5619 0.040 Uiso 1 1 calc R . . C80 C 0.5358(3) 0.19892(12) 0.62108(11) 0.0394(7) Uani 1 1 d U . . H80 H 0.5124 0.2229 0.6447 0.047 Uiso 1 1 calc R . . C82 C 0.5572(2) 0.17435(11) 0.53659(11) 0.0303(6) Uani 1 1 d U . . H82 H 0.5483 0.1820 0.5033 0.036 Uiso 1 1 calc R . . C78 C 0.6186(3) 0.11677(12) 0.60030(13) 0.0405(7) Uani 1 1 d U . . H78 H 0.6515 0.0854 0.6099 0.049 Uiso 1 1 calc R . . C77 C 0.6048(2) 0.12777(11) 0.55062(12) 0.0339(6) Uani 1 1 d U . . H77 H 0.6276 0.1038 0.5270 0.041 Uiso 1 1 calc R . . C79 C 0.5842(3) 0.15194(12) 0.63548(12) 0.0398(7) Uani 1 1 d U . . H79 H 0.5932 0.1443 0.6687 0.048 Uiso 1 1 calc R . . C83 C 0.5431(5) 0.1562(2) 0.2196(2) 0.0917(15) Uani 1 1 d DU E 6 H83 H 0.5483 0.1346 0.2468 0.110 Uiso 1 1 calc R E 6 C84 C 0.5860(5) 0.2065(2) 0.2210(2) 0.0874(15) Uani 1 1 d DU E 6 H84 H 0.6171 0.2185 0.2507 0.105 Uiso 1 1 calc R E 6 C85 C 0.5855(6) 0.2396(3) 0.1817(2) 0.1072(18) Uani 1 1 d DU E 6 H85 H 0.6115 0.2735 0.1846 0.129 Uiso 1 1 calc R E 6 C86 C 0.5480(7) 0.2216(3) 0.1415(3) 0.097(2) Uani 1 1 d DU E 6 H86 H 0.5575 0.2415 0.1133 0.116 Uiso 1 1 calc R E 6 C87 C 0.4947(7) 0.1751(4) 0.1372(3) 0.103(2) Uani 1 1 d DU E 6 H87 H 0.4584 0.1663 0.1075 0.125 Uiso 1 1 calc R E 6 C88 C 0.4924(7) 0.1400(3) 0.1758(3) 0.095(2) Uani 1 1 d DU E 6 H88 H 0.4587 0.1074 0.1724 0.113 Uiso 1 1 calc R E 6 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 C69B 0.031(5) 0.028(5) 0.027(5) -0.016(4) 0.011(4) -0.007(4) C72B 0.037(5) 0.025(5) 0.034(5) 0.006(4) -0.009(4) -0.008(4) C70B 0.026(4) 0.030(5) 0.033(5) -0.016(4) 0.007(4) -0.008(4) C68B 0.052(6) 0.022(5) 0.015(4) -0.005(4) -0.007(5) -0.007(4) C71B 0.053(7) 0.012(4) 0.026(5) 0.004(4) -0.005(5) -0.019(5) C68A 0.027(2) 0.029(2) 0.028(2) -0.0007(17) -0.0003(17) 0.0045(16) C69A 0.0273(18) 0.031(2) 0.0303(19) -0.0036(16) -0.0044(15) -0.0050(16) C70A 0.041(3) 0.030(2) 0.036(3) -0.0043(18) 0.000(2) -0.009(2) C72A 0.042(2) 0.031(2) 0.027(2) -0.0008(17) 0.0096(18) 0.0034(18) C71A 0.039(2) 0.029(2) 0.0241(19) -0.0010(15) 0.0042(16) -0.0008(16) Y1 0.01315(10) 0.01646(10) 0.02302(11) -0.00508(9) 0.00242(9) -0.00213(8) Y2 0.01873(11) 0.01728(10) 0.02959(12) -0.00778(9) 0.00256(9) -0.00264(9) Si1 0.0146(3) 0.0189(3) 0.0321(4) -0.0039(3) 0.0045(3) -0.0025(2) C8 0.0163(13) 0.057(2) 0.131(4) -0.059(2) 0.0116(18) -0.0044(14) C7 0.110(4) 0.037(2) 0.070(3) 0.0188(19) -0.038(3) -0.032(2) C19 0.0229(11) 0.0163(10) 0.0227(11) 0.0007(8) 0.0061(9) -0.0023(9) C22 0.0281(13) 0.0250(13) 0.0241(13) -0.0034(10) 0.0010(10) -0.0080(11) C20 0.0267(13) 0.0223(11) 0.0254(12) -0.0046(9) 0.0066(10) 0.0014(10) C21 0.0382(15) 0.0232(13) 0.0247(13) -0.0080(10) 0.0053(11) -0.0034(11) C24 0.0212(11) 0.0159(11) 0.0198(12) -0.0015(9) 0.0059(9) -0.0051(9) C18 0.0191(11) 0.0178(12) 0.0292(13) 0.0024(10) 0.0050(10) 0.0009(9) C23 0.0194(11) 0.0194(12) 0.0275(13) -0.0030(10) 0.0039(10) -0.0041(9) C4 0.0207(11) 0.0137(10) 0.0244(11) 0.0001(8) 0.0031(9) -0.0030(9) C9 0.0141(10) 0.0280(13) 0.0320(13) -0.0102(11) 0.0014(10) -0.0019(9) C10 0.0161(11) 0.0335(14) 0.0358(14) -0.0153(12) 0.0088(10) -0.0039(11) C16 0.0168(11) 0.0249(12) 0.0214(12) -0.0104(10) 0.0044(9) -0.0099(9) C15 0.0232(12) 0.0266(13) 0.0261(13) -0.0079(11) 0.0036(11) -0.0080(10) C1 0.0152(10) 0.0198(11) 0.0286(12) -0.0126(10) 0.0022(9) -0.0055(9) C3 0.0160(10) 0.0160(11) 0.0221(12) -0.0023(9) 0.0055(9) -0.0021(8) C17 0.0169(11) 0.0212(12) 0.0294(13) 0.0014(10) 0.0000(10) -0.0008(9) C2 0.0148(10) 0.0199(11) 0.0239(12) -0.0084(9) 0.0034(9) -0.0054(9) C14 0.0344(15) 0.0324(14) 0.0228(13) -0.0040(11) 0.0011(11) -0.0134(12) C13 0.0376(16) 0.0441(17) 0.0227(13) -0.0107(12) 0.0102(12) -0.0220(14) C11 0.0178(11) 0.0317(14) 0.0262(13) -0.0138(11) 0.0061(10) -0.0091(10) C12 0.0234(13) 0.0423(17) 0.0313(14) -0.0171(13) 0.0107(11) -0.0132(12) N1 0.0136(9) 0.0202(10) 0.0270(10) -0.0016(9) 0.0017(8) -0.0005(7) N2 0.0179(10) 0.0193(10) 0.0271(10) -0.0081(8) -0.0018(8) -0.0019(8) C25 0.0173(11) 0.0219(12) 0.0339(14) -0.0043(10) 0.0005(10) 0.0017(9) C26 0.0240(12) 0.0223(13) 0.0376(15) 0.0046(11) -0.0033(11) -0.0010(10) C29 0.0191(11) 0.0339(15) 0.0331(14) -0.0052(11) -0.0017(10) 0.0007(10) C28 0.0303(16) 0.050(2) 0.0509(19) 0.0118(16) -0.0108(14) -0.0001(14) C27 0.0380(17) 0.0464(19) 0.055(2) 0.0186(17) -0.0093(15) 0.0007(16) C64 0.0380(15) 0.0238(13) 0.0346(15) -0.0039(12) 0.0125(13) 0.0010(11) C63 0.0217(12) 0.0220(13) 0.0485(17) -0.0088(12) 0.0098(12) -0.0035(10) C65 0.076(3) 0.0370(18) 0.048(2) -0.0030(15) 0.0357(19) -0.0115(18) C67 0.0227(14) 0.0239(14) 0.087(3) -0.0053(16) 0.0129(16) -0.0048(11) C66 0.048(2) 0.0389(19) 0.106(3) 0.002(2) 0.043(2) -0.0081(16) N3 0.0185(10) 0.0185(10) 0.0340(12) -0.0029(9) -0.0014(9) -0.0025(8) C47 0.0249(14) 0.0240(15) 0.086(3) -0.0072(15) -0.0203(15) -0.0034(11) C48 0.0310(17) 0.0249(16) 0.134(4) -0.012(2) -0.047(2) 0.0013(13) C39 0.0280(14) 0.0158(12) 0.0519(18) -0.0063(12) -0.0155(13) -0.0042(10) C40 0.0509(18) 0.0179(13) 0.0372(16) -0.0049(11) -0.0183(14) 0.0002(12) C54 0.080(3) 0.0154(13) 0.051(2) -0.0102(13) -0.0397(19) 0.0016(15) C49 0.072(3) 0.0252(17) 0.081(3) -0.0061(17) -0.052(2) -0.0080(17) C51 0.177(6) 0.031(2) 0.078(3) 0.003(2) -0.092(4) -0.002(3) C52 0.200(6) 0.028(2) 0.051(2) -0.0071(17) -0.066(3) 0.018(3) C50 0.100(4) 0.0261(18) 0.130(5) -0.013(2) -0.088(4) 0.001(2) O2 0.0384(11) 0.0172(8) 0.0389(10) -0.0005(7) -0.0064(9) 0.0019(8) C76 0.0437(17) 0.0314(15) 0.0365(16) -0.0067(13) -0.0112(13) 0.0150(13) C75 0.078(3) 0.038(2) 0.092(3) -0.017(2) -0.033(3) 0.016(2) C73 0.057(2) 0.0269(16) 0.082(3) 0.0112(17) -0.017(2) -0.0094(15) C74 0.117(4) 0.0222(16) 0.116(4) 0.009(2) -0.022(4) 0.003(2) N4 0.0545(16) 0.0176(11) 0.0487(15) -0.0052(11) 0.0249(13) -0.0032(11) C41 0.068(2) 0.0196(13) 0.0202(13) -0.0026(10) 0.0006(13) 0.0046(13) C42 0.074(3) 0.0209(14) 0.0340(16) 0.0006(12) 0.0218(16) 0.0031(14) C57 0.109(3) 0.0237(14) 0.0193(12) -0.0008(10) -0.0075(17) 0.0166(19) C61 0.079(3) 0.0241(15) 0.0446(19) -0.0085(13) -0.0402(18) 0.0077(16) C56 0.115(4) 0.0287(18) 0.040(2) 0.0003(14) 0.030(2) 0.017(2) C62 0.081(2) 0.0213(14) 0.0224(14) -0.0028(11) -0.0219(15) 0.0094(15) C55 0.095(3) 0.0281(17) 0.055(2) 0.0007(15) 0.042(2) 0.0096(18) C58 0.133(4) 0.0277(15) 0.0268(15) -0.0103(12) -0.032(2) 0.030(2) C59 0.119(4) 0.0201(16) 0.056(2) -0.0155(15) -0.059(2) 0.020(2) C60 0.097(3) 0.0255(16) 0.067(2) -0.0094(16) -0.063(2) 0.0092(19) C5 0.0147(10) 0.0199(12) 0.0253(12) -0.0057(9) 0.0035(9) -0.0028(8) C6 0.0384(16) 0.053(2) 0.0441(18) -0.0256(16) 0.0188(13) -0.0274(16) C53 0.130(4) 0.0229(16) 0.0393(19) -0.0070(14) -0.035(2) 0.007(2) C43 0.0182(12) 0.0278(14) 0.0452(16) -0.0194(12) -0.0018(11) 0.0044(10) C44 0.0320(16) 0.0296(17) 0.099(3) -0.0343(18) -0.0258(18) 0.0068(13) C45 0.174(6) 0.067(3) 0.065(3) -0.025(2) -0.047(3) -0.026(4) C46 0.0138(17) 0.080(4) 0.215(9) -0.099(5) 0.008(3) -0.004(2) C30 0.0258(13) 0.0285(13) 0.0333(14) -0.0104(11) -0.0066(11) 0.0020(10) C34 0.0391(18) 0.0453(19) 0.062(2) -0.0254(17) -0.0234(16) 0.0063(15) C33 0.079(3) 0.050(2) 0.053(2) -0.0132(18) -0.029(2) -0.015(2) C31 0.071(2) 0.0321(17) 0.0367(17) -0.0045(13) -0.0183(16) 0.0105(16) Li2 0.031(2) 0.021(2) 0.029(2) -0.0025(17) 0.0016(19) -0.0013(19) O1 0.0210(8) 0.0306(9) 0.0230(8) -0.0046(7) 0.0020(7) -0.0012(8) C35 0.0223(13) 0.0377(16) 0.0377(16) 0.0016(13) 0.0090(11) 0.0014(12) C38 0.0359(16) 0.0408(17) 0.0265(14) -0.0064(12) -0.0042(12) 0.0014(13) C36 0.055(2) 0.049(2) 0.0390(18) -0.0153(15) 0.0165(16) 0.0074(17) Li1 0.019(2) 0.026(2) 0.030(2) -0.0053(17) 0.0027(16) 0.0000(16) C37 0.061(2) 0.071(3) 0.0414(18) -0.0233(17) 0.0047(18) 0.000(2) C32B 0.048(4) 0.044(4) 0.033(3) 0.000(3) -0.004(3) -0.013(3) C32A 0.053(4) 0.023(3) 0.042(4) -0.009(3) 0.003(3) 0.005(3) Si2 0.0162(3) 0.0329(4) 0.0634(6) -0.0254(4) -0.0062(4) 0.0038(3) C81 0.0350(15) 0.0278(13) 0.0384(14) 0.0019(11) -0.0052(13) 0.0062(12) C80 0.0439(17) 0.0362(15) 0.0380(15) -0.0080(12) -0.0039(14) 0.0052(14) C82 0.0258(13) 0.0317(14) 0.0334(15) 0.0004(11) 0.0011(11) -0.0043(11) C78 0.0307(15) 0.0266(14) 0.064(2) 0.0057(14) -0.0169(15) -0.0016(12) C77 0.0217(13) 0.0307(15) 0.0493(17) -0.0052(13) -0.0015(12) 0.0007(11) C79 0.0398(17) 0.0403(17) 0.0392(17) 0.0063(14) -0.0136(13) -0.0029(14) C83 0.079(3) 0.115(4) 0.081(3) 0.001(3) 0.025(3) 0.025(3) C84 0.070(3) 0.125(4) 0.068(3) -0.020(3) -0.005(2) -0.015(3) C85 0.089(4) 0.138(4) 0.094(4) -0.004(3) 0.018(3) 0.032(3) C86 0.095(5) 0.122(5) 0.074(4) -0.007(4) -0.002(4) 0.066(4) C87 0.095(5) 0.139(5) 0.076(4) -0.049(4) -0.041(4) 0.059(4) C88 0.087(4) 0.078(4) 0.119(5) -0.058(3) -0.017(4) 0.024(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C69B C70B 1.544(12) . ? C69B C68B 1.556(15) . ? C69B H69C 0.9700 . ? C69B H69D 0.9700 . ? C72B C71B 1.529(15) . ? C72B C68B 1.522(13) . ? C72B H72C 0.9700 . ? C72B H72D 0.9700 . ? C70B C71B 1.509(15) . ? C70B H70C 0.9700 . ? C70B H70D 0.9700 . ? C68B N4 1.503(10) . ? C68B H68B 0.9800 . ? C71B H71C 0.9700 . ? C71B H71D 0.9700 . ? C68A N4 1.521(5) . ? C68A C72A 1.545(5) . ? C68A C69A 1.545(5) . ? C68A H68A 0.9800 . ? C69A C70A 1.536(6) . ? C69A H69B 0.9700 . ? C69A H69A 0.9700 . ? C70A C71A 1.515(6) . ? C70A H70A 0.9700 . ? C70A H70B 0.9700 . ? C72A C71A 1.525(6) . ? C72A H72B 0.9700 . ? C72A H72A 0.9700 . ? C71A H71B 0.9700 . ? C71A H71A 0.9700 . ? Y1 N2 2.283(2) . ? Y1 N1 2.400(2) . ? Y1 C5 2.479(2) . ? Y1 C6 2.530(3) . ? Y1 C44 2.563(3) . ? Y1 C1 2.729(2) . ? Y1 C4 2.769(2) . ? Y1 C2 2.807(2) . ? Y1 C3 2.869(2) . ? Y1 Li1 3.000(4) . ? Y1 Si1 3.0904(7) . ? Y1 Y2 3.5937(3) . ? Y1 H44B 2.52(4) . ? Y2 N4 2.289(2) . ? Y2 N3 2.407(2) . ? Y2 C43 2.495(3) . ? Y2 C44 2.540(3) . ? Y2 C6 2.545(3) . ? Y2 C39 2.726(3) . ? Y2 C42 2.796(3) . ? Y2 C40 2.803(3) . ? Y2 C41 2.875(3) . ? Y2 Li2 2.989(4) . ? Y2 Si2 3.0788(9) . ? Y2 H6A 2.381(14) . ? Y2 H43A 1.581(9) . ? Y2 H44A 2.43(3) . ? Si1 C5 1.846(2) . ? Si1 C6 1.855(3) . ? Si1 C7 1.864(4) . ? Si1 C8 1.868(3) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C7 H7A 0.9600 . ? C19 C20 1.408(3) . ? C19 C24 1.414(3) . ? C19 C18 1.426(3) . ? C22 C23 1.376(3) . ? C22 C21 1.411(4) . ? C22 H22 0.9300 . ? C20 C21 1.367(4) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C24 C23 1.421(3) . ? C24 C3 1.440(3) . ? C24 Li1 2.572(5) . ? C18 C17 1.351(4) . ? C18 H18 0.9300 . ? C23 H23 0.9300 . ? C4 N2 1.382(3) . ? C4 C3 1.417(3) . ? C4 C17 1.436(3) . ? C9 C10 1.357(4) . ? C9 C1 1.443(3) . ? C9 H9 0.9300 . ? C10 C11 1.413(4) . ? C10 H10 0.9300 . ? C16 C15 1.401(4) . ? C16 C11 1.428(3) . ? C16 C2 1.439(3) . ? C15 C14 1.383(4) . ? C15 H15 0.9300 . ? C1 N1 1.391(3) . ? C1 C2 1.399(4) . ? C3 C2 1.512(3) . ? C3 Li1 2.652(5) . ? C17 H17 0.9300 . ? C14 C13 1.398(4) . ? C14 H14 0.9300 . ? C13 C12 1.364(4) . ? C13 H13 0.9300 . ? C11 C12 1.421(4) . ? C12 H12 0.9300 . ? N1 C25 1.454(3) . ? N1 Li1 2.041(5) . ? N2 C30 1.454(3) . ? C25 C26 1.528(4) . ? C25 C29 1.538(4) . ? C25 H25 0.9800 . ? C26 C27 1.535(4) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C29 C28 1.508(4) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C28 C27 1.555(5) . ? C28 H28B 0.9700 . ? C28 H28A 0.9700 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C64 C63 1.531(4) . ? C64 C65 1.540(4) . ? C64 H64B 0.9700 . ? C64 H64A 0.9700 . ? C63 N3 1.463(4) . ? C63 C67 1.530(4) . ? C63 H63 0.9800 . ? C65 C66 1.522(6) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C67 C66 1.538(5) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C66 H66B 0.9700 . ? C66 H66A 0.9700 . ? N3 C39 1.381(4) . ? N3 Li2 2.026(5) . ? C47 C48 1.379(5) . ? C47 C39 1.446(4) . ? C47 H47 0.9300 . ? C48 C49 1.405(6) . ? C48 H48 0.9300 . ? C39 C40 1.414(4) . ? C40 C54 1.436(4) . ? C40 C41 1.503(4) . ? C54 C49 1.389(6) . ? C54 C53 1.443(6) . ? C49 C50 1.452(5) . ? C51 C52 1.340(9) . ? C51 C50 1.388(8) . ? C51 H51 0.9300 . ? C52 C53 1.383(5) . ? C52 H52 0.9300 . ? C50 H50 0.9300 . ? O2 C73 1.441(4) . ? O2 C76 1.453(4) . ? O2 Li2 1.943(5) . ? C76 C75 1.497(5) . ? C76 H76A 0.9700 . ? C76 H76B 0.9700 . ? C75 C74 1.461(7) . ? C75 H75B 0.9700 . ? C75 H75A 0.9700 . ? C73 C74 1.551(6) . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? N4 C42 1.378(4) . ? C41 C42 1.401(5) . ? C41 C62 1.437(4) . ? C41 Li2 2.657(5) . ? C42 C55 1.465(5) . ? C57 C58 1.418(4) . ? C57 C62 1.434(5) . ? C57 C56 1.436(6) . ? C61 C60 1.391(4) . ? C61 C62 1.411(5) . ? C61 H61 0.9300 . ? C56 C55 1.355(5) . ? C56 H56 0.9300 . ? C62 Li2 2.553(5) . ? C55 H55 0.9300 . ? C58 C59 1.358(7) . ? C58 H58 0.9300 . ? C59 C60 1.397(6) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C5 Li1 2.291(5) . ? C53 H53 0.9300 . ? C43 Si2 1.841(3) . ? C43 Li2 2.261(5) . ? C44 Si2 1.851(3) . ? C45 Si2 1.876(5) . ? C45 H45B 0.9600 . ? C45 H45A 0.9600 . ? C45 H45C 0.9600 . ? C46 Si2 1.850(4) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C30 C31 1.540(4) . ? C30 C34 1.541(4) . ? C30 H30 0.9800 . ? C34 C33 1.508(5) . ? C34 H34B 0.9700 . ? C34 H34A 0.9700 . ? C33 C32A 1.531(8) . ? C33 C32B 1.643(8) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C31 C32B 1.460(7) . ? C31 C32A 1.483(7) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? Li2 H43A 2.01(2) . ? O1 C38 1.444(3) . ? O1 C35 1.450(3) . ? O1 Li1 1.927(5) . ? C35 C36 1.505(4) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C38 C37 1.504(4) . ? C38 H38B 0.9700 . ? C38 H38A 0.9700 . ? C36 C37 1.484(5) . ? C36 H36B 0.9700 . ? C36 H36A 0.9700 . ? Li1 H5A 2.20(3) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C32B H32A 0.9700 . ? C32B H32B 0.9700 . ? C32A H32C 0.9700 . ? C32A H32D 0.9700 . ? C81 C80 1.380(4) . ? C81 C82 1.382(4) . ? C81 H81 0.9300 . ? C80 C79 1.389(4) . ? C80 H80 0.9300 . ? C82 C77 1.374(4) . ? C82 H82 0.9300 . ? C78 C79 1.376(5) . ? C78 C77 1.387(5) . ? C78 H78 0.9300 . ? C77 H77 0.9300 . ? C79 H79 0.9300 . ? C83 C84 1.390(7) . ? C83 C88 1.380(7) . ? C83 H83 0.9300 . ? C84 C85 1.370(8) . ? C84 H84 0.9300 . ? C85 C86 1.257(8) . ? C85 H85 0.9300 . ? C86 C87 1.350(10) . ? C86 H86 0.9300 . ? C87 C88 1.390(9) . ? C87 H87 0.9300 . ? C88 H88 0.9300 . ? 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 C70B C69B C68B 104.6(8) . . ? C70B C69B H69C 110.8 . . ? C68B C69B H69C 110.8 . . ? C70B C69B H69D 110.8 . . ? C68B C69B H69D 110.8 . . ? H69C C69B H69D 108.9 . . ? C71B C72B C68B 104.0(9) . . ? C71B C72B H72C 111.0 . . ? C68B C72B H72C 111.0 . . ? C71B C72B H72D 111.0 . . ? C68B C72B H72D 111.0 . . ? H72C C72B H72D 109.0 . . ? C71B C70B C69B 105.3(8) . . ? C71B C70B H70C 110.7 . . ? C69B C70B H70C 110.7 . . ? C71B C70B H70D 110.7 . . ? C69B C70B H70D 110.7 . . ? H70C C70B H70D 108.8 . . ? N4 C68B C72B 111.5(8) . . ? N4 C68B C69B 103.9(8) . . ? C72B C68B C69B 105.7(8) . . ? N4 C68B H68B 111.8 . . ? C72B C68B H68B 111.8 . . ? C69B C68B H68B 111.8 . . ? C72B C71B C70B 102.0(7) . . ? C72B C71B H71C 111.4 . . ? C70B C71B H71C 111.4 . . ? C72B C71B H71D 111.4 . . ? C70B C71B H71D 111.4 . . ? H71C C71B H71D 109.2 . . ? N4 C68A C72A 108.2(3) . . ? N4 C68A C69A 111.0(3) . . ? C72A C68A C69A 103.1(3) . . ? N4 C68A H68A 111.4 . . ? C72A C68A H68A 111.4 . . ? C69A C68A H68A 111.4 . . ? C70A C69A C68A 107.6(3) . . ? C70A C69A H69B 110.2 . . ? C68A C69A H69B 110.2 . . ? C70A C69A H69A 110.2 . . ? C68A C69A H69A 110.2 . . ? H69B C69A H69A 108.5 . . ? C71A C70A C69A 103.9(3) . . ? C71A C70A H70A 111.0 . . ? C69A C70A H70A 111.0 . . ? C71A C70A H70B 111.0 . . ? C69A C70A H70B 111.0 . . ? H70A C70A H70B 109.0 . . ? C71A C72A C68A 103.8(3) . . ? C71A C72A H72B 111.0 . . ? C68A C72A H72B 111.0 . . ? C71A C72A H72A 111.0 . . ? C68A C72A H72A 111.0 . . ? H72B C72A H72A 109.0 . . ? C70A C71A C72A 102.4(4) . . ? C70A C71A H71B 111.3 . . ? C72A C71A H71B 111.3 . . ? C70A C71A H71A 111.3 . . ? C72A C71A H71A 111.3 . . ? H71B C71A H71A 109.2 . . ? N2 Y1 N1 118.15(7) . . ? N2 Y1 C5 97.91(8) . . ? N1 Y1 C5 85.70(7) . . ? N2 Y1 C6 96.81(11) . . ? N1 Y1 C6 141.39(10) . . ? C5 Y1 C6 72.99(8) . . ? N2 Y1 C44 127.47(11) . . ? N1 Y1 C44 87.72(9) . . ? C5 Y1 C44 130.91(12) . . ? C6 Y1 C44 82.92(11) . . ? N2 Y1 C1 97.86(7) . . ? N1 Y1 C1 30.61(7) . . ? C5 Y1 C1 112.00(7) . . ? C6 Y1 C1 163.61(11) . . ? C44 Y1 C1 82.37(9) . . ? N2 Y1 C4 29.83(7) . . ? N1 Y1 C4 92.39(7) . . ? C5 Y1 C4 81.13(7) . . ? C6 Y1 C4 114.84(11) . . ? C44 Y1 C4 147.80(11) . . ? C1 Y1 C4 81.55(7) . . ? N2 Y1 C2 68.68(7) . . ? N1 Y1 C2 54.06(7) . . ? C5 Y1 C2 113.22(7) . . ? C6 Y1 C2 164.51(10) . . ? C44 Y1 C2 101.36(9) . . ? C1 Y1 C2 29.23(7) . . ? C4 Y1 C2 54.76(7) . . ? N2 Y1 C3 54.33(7) . . ? N1 Y1 C3 64.35(7) . . ? C5 Y1 C3 87.03(7) . . ? C6 Y1 C3 142.72(10) . . ? C44 Y1 C3 132.23(9) . . ? C1 Y1 C3 53.52(7) . . ? C4 Y1 C3 29.05(7) . . ? C2 Y1 C3 30.88(6) . . ? N2 Y1 Li1 98.94(10) . . ? N1 Y1 Li1 42.63(9) . . ? C5 Y1 Li1 48.30(9) . . ? C6 Y1 Li1 120.61(10) . . ? C44 Y1 Li1 126.33(12) . . ? C1 Y1 Li1 64.02(9) . . ? C4 Y1 Li1 69.36(10) . . ? C2 Y1 Li1 68.87(9) . . ? C3 Y1 Li1 53.68(10) . . ? N2 Y1 Si1 104.03(5) . . ? N1 Y1 Si1 113.02(5) . . ? C5 Y1 Si1 36.67(5) . . ? C6 Y1 Si1 36.88(7) . . ? C44 Y1 Si1 105.84(9) . . ? C1 Y1 Si1 143.45(5) . . ? C4 Y1 Si1 103.70(5) . . ? C2 Y1 Si1 149.43(5) . . ? C3 Y1 Si1 120.29(5) . . ? Li1 Y1 Si1 83.73(8) . . ? N2 Y1 Y2 101.22(5) . . ? N1 Y1 Y2 131.94(5) . . ? C5 Y1 Y2 116.52(5) . . ? C6 Y1 Y2 45.08(7) . . ? C44 Y1 Y2 44.97(7) . . ? C1 Y1 Y2 124.12(5) . . ? C4 Y1 Y2 130.92(5) . . ? C2 Y1 Y2 130.16(5) . . ? C3 Y1 Y2 149.73(5) . . ? Li1 Y1 Y2 156.58(9) . . ? Si1 Y1 Y2 79.926(14) . . ? N4 Y2 N3 117.37(9) . . ? N4 Y2 C43 97.63(10) . . ? N3 Y2 C43 85.00(8) . . ? N4 Y2 C44 94.22(13) . . ? N3 Y2 C44 143.99(12) . . ? C43 Y2 C44 73.39(9) . . ? N4 Y2 C6 133.98(11) . . ? N3 Y2 C6 86.28(8) . . ? C43 Y2 C6 124.76(11) . . ? C44 Y2 C6 83.09(11) . . ? N4 Y2 C39 97.80(10) . . ? N3 Y2 C39 30.42(8) . . ? C43 Y2 C39 111.36(8) . . ? C44 Y2 C39 166.25(12) . . ? C6 Y2 C39 83.77(9) . . ? N4 Y2 C42 29.33(8) . . ? N3 Y2 C42 91.63(9) . . ? C43 Y2 C42 81.51(10) . . ? C44 Y2 C42 112.59(13) . . ? C6 Y2 C42 153.23(12) . . ? C39 Y2 C42 81.10(11) . . ? N4 Y2 C40 68.23(10) . . ? N3 Y2 C40 54.03(8) . . ? C43 Y2 C40 112.79(8) . . ? C44 Y2 C40 161.70(13) . . ? C6 Y2 C40 105.07(10) . . ? C39 Y2 C40 29.60(9) . . ? C42 Y2 C40 53.98(11) . . ? N4 Y2 C41 53.80(9) . . ? N3 Y2 C41 64.01(8) . . ? C43 Y2 C41 86.82(9) . . ? C44 Y2 C41 140.14(12) . . ? C6 Y2 C41 135.45(10) . . ? C39 Y2 C41 53.58(10) . . ? C42 Y2 C41 28.57(10) . . ? C40 Y2 C41 30.67(9) . . ? N4 Y2 Li2 98.34(10) . . ? N3 Y2 Li2 42.41(10) . . ? C43 Y2 Li2 47.66(11) . . ? C44 Y2 Li2 120.75(12) . . ? C6 Y2 Li2 122.48(11) . . ? C39 Y2 Li2 64.04(11) . . ? C42 Y2 Li2 69.37(10) . . ? C40 Y2 Li2 69.04(10) . . ? C41 Y2 Li2 53.85(10) . . ? N4 Y2 Si2 100.71(8) . . ? N3 Y2 Si2 114.83(5) . . ? C43 Y2 Si2 36.73(6) . . ? C44 Y2 Si2 36.92(8) . . ? C6 Y2 Si2 103.68(9) . . ? C39 Y2 Si2 144.88(6) . . ? C42 Y2 Si2 101.40(8) . . ? C40 Y2 Si2 148.02(6) . . ? C41 Y2 Si2 118.38(7) . . ? Li2 Y2 Si2 83.83(9) . . ? N4 Y2 Y1 104.31(6) . . ? N3 Y2 Y1 130.72(5) . . ? C43 Y2 Y1 115.47(6) . . ? C44 Y2 Y1 45.49(7) . . ? C6 Y2 Y1 44.75(6) . . ? C39 Y2 Y1 124.13(6) . . ? C42 Y2 Y1 133.55(6) . . ? C40 Y2 Y1 131.73(6) . . ? C41 Y2 Y1 152.19(6) . . ? Li2 Y2 Y1 153.92(8) . . ? Si2 Y2 Y1 79.453(15) . . ? C5 Si1 C6 107.23(12) . . ? C5 Si1 C7 109.17(15) . . ? C6 Si1 C7 108.7(2) . . ? C5 Si1 C8 116.93(13) . . ? C6 Si1 C8 108.42(18) . . ? C7 Si1 C8 106.2(2) . . ? C5 Si1 Y1 53.34(7) . . ? C6 Si1 Y1 54.91(9) . . ? C7 Si1 Y1 114.21(17) . . ? C8 Si1 Y1 139.37(16) . . ? Si1 C8 H8A 109.5 . . ? Si1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Si1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si1 C7 H7B 109.5 . . ? Si1 C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Si1 C7 H7A 109.5 . . ? H7B C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? C20 C19 C24 120.5(2) . . ? C20 C19 C18 120.8(2) . . ? C24 C19 C18 118.6(2) . . ? C23 C22 C21 120.2(2) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C21 C20 C19 120.7(2) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C20 C21 C22 119.8(2) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C19 C24 C23 117.4(2) . . ? C19 C24 C3 120.4(2) . . ? C23 C24 C3 122.1(2) . . ? C19 C24 Li1 101.84(17) . . ? C23 C24 Li1 92.95(18) . . ? C3 C24 Li1 77.08(16) . . ? C17 C18 C19 121.1(2) . . ? C17 C18 H18 119.4 . . ? C19 C18 H18 119.4 . . ? C22 C23 C24 121.3(2) . . ? C22 C23 H23 119.4 . . ? C24 C23 H23 119.4 . . ? N2 C4 C3 118.7(2) . . ? N2 C4 C17 123.0(2) . . ? C3 C4 C17 118.2(2) . . ? N2 C4 Y1 55.23(12) . . ? C3 C4 Y1 79.39(14) . . ? C17 C4 Y1 135.74(16) . . ? C10 C9 C1 121.2(3) . . ? C10 C9 H9 119.4 . . ? C1 C9 H9 119.4 . . ? C9 C10 C11 122.0(2) . . ? C9 C10 H10 119.0 . . ? C11 C10 H10 119.0 . . ? C15 C16 C11 117.7(2) . . ? C15 C16 C2 122.7(2) . . ? C11 C16 C2 119.5(2) . . ? C14 C15 C16 121.9(2) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.1 . . ? N1 C1 C2 118.2(2) . . ? N1 C1 C9 123.5(2) . . ? C2 C1 C9 118.2(2) . . ? N1 C1 Y1 61.51(11) . . ? C2 C1 Y1 78.48(13) . . ? C9 C1 Y1 127.84(15) . . ? C4 C3 C24 119.4(2) . . ? C4 C3 C2 122.2(2) . . ? C24 C3 C2 118.0(2) . . ? C4 C3 Li1 103.59(17) . . ? C24 C3 Li1 70.96(16) . . ? C2 C3 Li1 100.68(17) . . ? C4 C3 Y1 71.55(13) . . ? C24 C3 Y1 136.64(16) . . ? C2 C3 Y1 72.31(12) . . ? Li1 C3 Y1 65.69(10) . . ? C18 C17 C4 122.2(2) . . ? C18 C17 H17 118.9 . . ? C4 C17 H17 118.9 . . ? C1 C2 C16 120.6(2) . . ? C1 C2 C3 120.1(2) . . ? C16 C2 C3 118.2(2) . . ? C1 C2 Y1 72.28(13) . . ? C16 C2 Y1 132.32(15) . . ? C3 C2 Y1 76.81(12) . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C12 C13 C14 119.7(3) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C10 C11 C12 122.6(2) . . ? C10 C11 C16 118.4(2) . . ? C12 C11 C16 119.0(3) . . ? C13 C12 C11 121.4(3) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C1 N1 C25 117.11(19) . . ? C1 N1 Li1 124.0(2) . . ? C25 N1 Li1 112.0(2) . . ? C1 N1 Y1 87.88(14) . . ? C25 N1 Y1 125.55(15) . . ? Li1 N1 Y1 84.57(14) . . ? C4 N2 C30 116.6(2) . . ? C4 N2 Y1 94.95(14) . . ? C30 N2 Y1 134.87(16) . . ? N1 C25 C26 112.8(2) . . ? N1 C25 C29 115.6(2) . . ? C26 C25 C29 101.4(2) . . ? N1 C25 H25 108.9 . . ? C26 C25 H25 108.9 . . ? C29 C25 H25 108.9 . . ? C25 C26 C27 104.0(2) . . ? C25 C26 H26A 111.0 . . ? C27 C26 H26A 111.0 . . ? C25 C26 H26B 111.0 . . ? C27 C26 H26B 111.0 . . ? H26A C26 H26B 109.0 . . ? C28 C29 C25 103.4(2) . . ? C28 C29 H29A 111.1 . . ? C25 C29 H29A 111.1 . . ? C28 C29 H29B 111.1 . . ? C25 C29 H29B 111.1 . . ? H29A C29 H29B 109.0 . . ? C29 C28 C27 105.2(2) . . ? C29 C28 H28B 110.7 . . ? C27 C28 H28B 110.7 . . ? C29 C28 H28A 110.7 . . ? C27 C28 H28A 110.7 . . ? H28B C28 H28A 108.8 . . ? C26 C27 C28 105.8(2) . . ? C26 C27 H27A 110.6 . . ? C28 C27 H27A 110.6 . . ? C26 C27 H27B 110.6 . . ? C28 C27 H27B 110.6 . . ? H27A C27 H27B 108.7 . . ? C63 C64 C65 103.4(3) . . ? C63 C64 H64B 111.1 . . ? C65 C64 H64B 111.1 . . ? C63 C64 H64A 111.1 . . ? C65 C64 H64A 111.1 . . ? H64B C64 H64A 109.0 . . ? N3 C63 C67 116.2(3) . . ? N3 C63 C64 112.8(2) . . ? C67 C63 C64 101.9(2) . . ? N3 C63 H63 108.5 . . ? C67 C63 H63 108.5 . . ? C64 C63 H63 108.5 . . ? C66 C65 C64 106.7(3) . . ? C66 C65 H65A 110.4 . . ? C64 C65 H65A 110.4 . . ? C66 C65 H65B 110.4 . . ? C64 C65 H65B 110.4 . . ? H65A C65 H65B 108.6 . . ? C63 C67 C66 102.9(3) . . ? C63 C67 H67A 111.2 . . ? C66 C67 H67A 111.2 . . ? C63 C67 H67B 111.2 . . ? C66 C67 H67B 111.2 . . ? H67A C67 H67B 109.1 . . ? C65 C66 C67 105.5(3) . . ? C65 C66 H66B 110.6 . . ? C67 C66 H66B 110.6 . . ? C65 C66 H66A 110.6 . . ? C67 C66 H66A 110.6 . . ? H66B C66 H66A 108.8 . . ? C39 N3 C63 117.7(2) . . ? C39 N3 Li2 125.1(2) . . ? C63 N3 Li2 110.9(2) . . ? C39 N3 Y2 87.64(15) . . ? C63 N3 Y2 125.32(16) . . ? Li2 N3 Y2 84.33(14) . . ? C48 C47 C39 119.2(4) . . ? C48 C47 H47 120.4 . . ? C39 C47 H47 120.4 . . ? C47 C48 C49 123.6(4) . . ? C47 C48 H48 118.2 . . ? C49 C48 H48 118.2 . . ? N3 C39 C40 117.7(3) . . ? N3 C39 C47 124.4(3) . . ? C40 C39 C47 117.9(3) . . ? N3 C39 Y2 61.93(13) . . ? C40 C39 Y2 78.23(16) . . ? C47 C39 Y2 128.95(18) . . ? C39 C40 C54 120.7(3) . . ? C39 C40 C41 120.1(2) . . ? C54 C40 C41 118.2(3) . . ? C39 C40 Y2 72.18(15) . . ? C54 C40 Y2 132.19(19) . . ? C41 C40 Y2 77.30(16) . . ? C49 C54 C40 120.6(4) . . ? C49 C54 C53 118.1(3) . . ? C40 C54 C53 121.3(4) . . ? C54 C49 C48 118.0(3) . . ? C54 C49 C50 120.2(5) . . ? C48 C49 C50 121.8(5) . . ? C52 C51 C50 119.4(4) . . ? C52 C51 H51 120.3 . . ? C50 C51 H51 120.3 . . ? C51 C52 C53 124.2(6) . . ? C51 C52 H52 117.9 . . ? C53 C52 H52 117.9 . . ? C51 C50 C49 119.4(5) . . ? C51 C50 H50 120.3 . . ? C49 C50 H50 120.3 . . ? C73 O2 C76 109.8(2) . . ? C73 O2 Li2 131.5(2) . . ? C76 O2 Li2 118.7(2) . . ? O2 C76 C75 107.4(3) . . ? O2 C76 H76A 110.2 . . ? C75 C76 H76A 110.2 . . ? O2 C76 H76B 110.2 . . ? C75 C76 H76B 110.2 . . ? H76A C76 H76B 108.5 . . ? C74 C75 C76 102.1(3) . . ? C74 C75 H75B 111.4 . . ? C76 C75 H75B 111.3 . . ? C74 C75 H75A 111.3 . . ? C76 C75 H75A 111.3 . . ? H75B C75 H75A 109.2 . . ? O2 C73 C74 103.2(3) . . ? O2 C73 H73A 111.1 . . ? C74 C73 H73A 111.1 . . ? O2 C73 H73B 111.1 . . ? C74 C73 H73B 111.1 . . ? H73A C73 H73B 109.1 . . ? C75 C74 C73 106.0(3) . . ? C75 C74 H74A 110.5 . . ? C73 C74 H74A 110.5 . . ? C75 C74 H74B 110.5 . . ? C73 C74 H74B 110.5 . . ? H74A C74 H74B 108.7 . . ? C42 N4 C68B 109.0(4) . . ? C42 N4 C68A 119.5(3) . . ? C42 N4 Y2 96.19(17) . . ? C68B N4 Y2 154.3(4) . . ? C68A N4 Y2 126.7(2) . . ? C42 C41 C62 121.1(3) . . ? C42 C41 C40 122.0(2) . . ? C62 C41 C40 116.4(3) . . ? C42 C41 Li2 104.3(2) . . ? C62 C41 Li2 70.00(17) . . ? C40 C41 Li2 100.7(2) . . ? C42 C41 Y2 72.60(17) . . ? C62 C41 Y2 135.26(19) . . ? C40 C41 Y2 72.03(14) . . ? Li2 C41 Y2 65.28(11) . . ? N4 C42 C41 118.9(3) . . ? N4 C42 C55 122.2(3) . . ? C41 C42 C55 118.8(3) . . ? N4 C42 Y2 54.48(14) . . ? C41 C42 Y2 78.83(17) . . ? C55 C42 Y2 137.5(3) . . ? C58 C57 C62 118.9(4) . . ? C58 C57 C56 122.5(4) . . ? C62 C57 C56 118.6(3) . . ? C60 C61 C62 121.4(4) . . ? C60 C61 H61 119.3 . . ? C62 C61 H61 119.3 . . ? C55 C56 C57 122.4(4) . . ? C55 C56 H56 118.8 . . ? C57 C56 H56 118.8 . . ? C61 C62 C57 117.6(3) . . ? C61 C62 C41 123.5(3) . . ? C57 C62 C41 118.9(3) . . ? C61 C62 Li2 90.3(2) . . ? C57 C62 Li2 102.9(2) . . ? C41 C62 Li2 78.05(18) . . ? C56 C55 C42 119.9(4) . . ? C56 C55 H55 120.0 . . ? C42 C55 H55 120.0 . . ? C59 C58 C57 122.0(4) . . ? C59 C58 H58 119.0 . . ? C57 C58 H58 119.0 . . ? C58 C59 C60 119.6(3) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C59 C60 C61 120.4(4) . . ? C59 C60 H60 119.8 . . ? C61 C60 H60 119.8 . . ? Si1 C5 Li1 158.49(17) . . ? Si1 C5 Y1 89.99(9) . . ? Li1 C5 Y1 77.81(13) . . ? Si1 C5 H5B 108.1(17) . . ? Li1 C5 H5B 92.5(17) . . ? Y1 C5 H5B 106.9(14) . . ? Si1 C5 H5A 107.6(17) . . ? Li1 C5 H5A 72.4(18) . . ? Y1 C5 H5A 138.0(15) . . ? Si1 C6 Y1 88.21(11) . . ? Si1 C6 Y2 156.5(2) . . ? Y1 C6 Y2 90.17(9) . . ? C52 C53 C54 118.7(5) . . ? C52 C53 H53 120.7 . . ? C54 C53 H53 120.7 . . ? Si2 C43 Li2 162.22(19) . . ? Si2 C43 Y2 89.15(11) . . ? Li2 C43 Y2 77.70(14) . . ? Si2 C43 H43B 107.9(13) . . ? Li2 C43 H43B 87.9(12) . . ? Y2 C43 H43B 109.3(15) . . ? Si2 C43 H43A 104.5(12) . . ? Li2 C43 H43A 62.9(13) . . ? Si2 C44 Y2 87.58(11) . . ? Si2 C44 Y1 151.6(2) . . ? Y2 C44 Y1 89.55(10) . . ? Si2 C44 H44A 113(3) . . ? Y2 C44 H44A 72.7(19) . . ? Y1 C44 H44A 93(3) . . ? Si2 C44 H44B 107(2) . . ? Y2 C44 H44B 166(2) . . ? Y1 C44 H44B 77(3) . . ? Si2 C45 H45B 109.5 . . ? Si2 C45 H45A 109.5 . . ? H45B C45 H45A 109.5 . . ? Si2 C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? Si2 C46 H46A 109.5 . . ? Si2 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? Si2 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? N2 C30 C31 112.9(2) . . ? N2 C30 C34 112.8(2) . . ? C31 C30 C34 104.2(2) . . ? N2 C30 H30 108.9 . . ? C31 C30 H30 108.9 . . ? C34 C30 H30 108.9 . . ? C33 C34 C30 104.8(3) . . ? C33 C34 H34B 110.8 . . ? C30 C34 H34B 110.8 . . ? C33 C34 H34A 110.8 . . ? C30 C34 H34A 110.8 . . ? H34B C34 H34A 108.9 . . ? C34 C33 C32A 97.8(4) . . ? C34 C33 C32B 108.7(3) . . ? C34 C33 H33A 112.2 . . ? C32A C33 H33A 112.2 . . ? C32B C33 H33A 82.5 . . ? C34 C33 H33B 112.2 . . ? C32A C33 H33B 112.2 . . ? C32B C33 H33B 127.6 . . ? H33A C33 H33B 109.8 . . ? C32B C31 C30 110.2(4) . . ? C32A C31 C30 104.5(3) . . ? C32B C31 H31A 79.4 . . ? C32A C31 H31A 110.9 . . ? C30 C31 H31A 110.9 . . ? C32B C31 H31B 131.1 . . ? C32A C31 H31B 110.9 . . ? C30 C31 H31B 110.9 . . ? H31A C31 H31B 108.9 . . ? O2 Li2 N3 139.8(3) . . ? O2 Li2 C43 106.0(2) . . ? N3 Li2 C43 101.04(19) . . ? O2 Li2 C62 100.30(19) . . ? N3 Li2 C62 90.95(19) . . ? C43 Li2 C62 120.1(2) . . ? O2 Li2 C41 130.8(2) . . ? N3 Li2 C41 72.86(16) . . ? C43 Li2 C41 97.25(19) . . ? C62 Li2 C41 31.94(10) . . ? O2 Li2 Y2 160.5(2) . . ? N3 Li2 Y2 53.26(11) . . ? C43 Li2 Y2 54.64(11) . . ? C62 Li2 Y2 92.81(14) . . ? C41 Li2 Y2 60.87(10) . . ? O2 Li2 H43A 131.3(3) . . ? N3 Li2 H43A 79.4(4) . . ? C62 Li2 H43A 107.5(6) . . ? C41 Li2 H43A 78.3(5) . . ? C38 O1 C35 109.5(2) . . ? C38 O1 Li1 131.3(2) . . ? C35 O1 Li1 119.1(2) . . ? O1 C35 C36 105.5(2) . . ? O1 C35 H35A 110.7 . . ? C36 C35 H35A 110.7 . . ? O1 C35 H35B 110.7 . . ? C36 C35 H35B 110.6 . . ? H35A C35 H35B 108.8 . . ? O1 C38 C37 106.3(3) . . ? O1 C38 H38B 110.5 . . ? C37 C38 H38B 110.5 . . ? O1 C38 H38A 110.5 . . ? C37 C38 H38A 110.5 . . ? H38B C38 H38A 108.7 . . ? C37 C36 C35 103.8(3) . . ? C37 C36 H36B 111.0 . . ? C35 C36 H36B 111.0 . . ? C37 C36 H36A 111.0 . . ? C35 C36 H36A 111.0 . . ? H36B C36 H36A 109.0 . . ? O1 Li1 N1 136.4(2) . . ? O1 Li1 C5 109.9(2) . . ? N1 Li1 C5 99.84(19) . . ? O1 Li1 C24 100.24(19) . . ? N1 Li1 C24 92.22(17) . . ? C5 Li1 C24 118.7(2) . . ? O1 Li1 C3 131.6(2) . . ? N1 Li1 C3 72.97(15) . . ? C5 Li1 C3 96.39(17) . . ? C24 Li1 C3 31.96(9) . . ? O1 Li1 Y1 163.2(2) . . ? N1 Li1 Y1 52.80(11) . . ? C5 Li1 Y1 53.88(10) . . ? C24 Li1 Y1 92.59(14) . . ? C3 Li1 Y1 60.63(10) . . ? O1 Li1 H5A 87.2(3) . . ? N1 Li1 H5A 112.1(5) . . ? C5 Li1 H5A 24.82(12) . . ? C24 Li1 H5A 135.7(5) . . ? C3 Li1 H5A 120.1(3) . . ? Y1 Li1 H5A 76.0(3) . . ? C36 C37 C38 105.4(3) . . ? C36 C37 H37A 110.7 . . ? C38 C37 H37A 110.7 . . ? C36 C37 H37B 110.7 . . ? C38 C37 H37B 110.7 . . ? H37A C37 H37B 108.8 . . ? C31 C32B C33 102.0(5) . . ? C31 C32B H32A 111.4 . . ? C33 C32B H32A 111.3 . . ? C31 C32B H32B 111.4 . . ? C33 C32B H32B 111.4 . . ? H32A C32B H32B 109.2 . . ? C31 C32A C33 106.5(5) . . ? C31 C32A H32C 110.4 . . ? C33 C32A H32C 110.4 . . ? C31 C32A H32D 110.4 . . ? C33 C32A H32D 110.4 . . ? H32C C32A H32D 108.6 . . ? C43 Si2 C44 109.14(14) . . ? C43 Si2 C46 113.74(18) . . ? C44 Si2 C46 110.3(2) . . ? C43 Si2 C45 107.89(19) . . ? C44 Si2 C45 105.6(2) . . ? C46 Si2 C45 109.8(3) . . ? C43 Si2 Y2 54.12(9) . . ? C44 Si2 Y2 55.50(10) . . ? C46 Si2 Y2 136.6(3) . . ? C45 Si2 Y2 113.5(2) . . ? C80 C81 C82 120.0(3) . . ? C80 C81 H81 120.0 . . ? C82 C81 H81 120.0 . . ? C81 C80 C79 119.9(3) . . ? C81 C80 H80 120.1 . . ? C79 C80 H80 120.1 . . ? C77 C82 C81 120.4(3) . . ? C77 C82 H82 119.8 . . ? C81 C82 H82 119.8 . . ? C79 C78 C77 120.5(3) . . ? C79 C78 H78 119.8 . . ? C77 C78 H78 119.8 . . ? C82 C77 C78 119.6(3) . . ? C82 C77 H77 120.2 . . ? C78 C77 H77 120.2 . . ? C78 C79 C80 119.7(3) . . ? C78 C79 H79 120.2 . . ? C80 C79 H79 120.2 . . ? C84 C83 C88 116.8(6) . . ? C84 C83 H83 121.6 . . ? C88 C83 H83 121.6 . . ? C85 C84 C83 124.4(6) . . ? C85 C84 H84 117.8 . . ? C83 C84 H84 117.8 . . ? C86 C85 C84 116.5(8) . . ? C86 C85 H85 121.8 . . ? C84 C85 H85 121.8 . . ? C85 C86 C87 123.5(8) . . ? C85 C86 H86 118.2 . . ? C87 C86 H86 118.3 . . ? C86 C87 C88 122.0(6) . . ? C86 C87 H87 119.0 . . ? C88 C87 H87 119.0 . . ? C83 C88 C87 116.2(6) . . ? C83 C88 H88 121.9 . . ? C87 C88 H88 121.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C68B C69B C70B C71B -22.2(10) . . . . ? C71B C72B C68B N4 140.7(8) . . . . ? C71B C72B C68B C69B 28.5(10) . . . . ? C70B C69B C68B N4 -121.6(7) . . . . ? C70B C69B C68B C72B -4.1(10) . . . . ? C68B C72B C71B C70B -42.2(10) . . . . ? C69B C70B C71B C72B 39.7(10) . . . . ? N4 C68A C69A C70A -107.8(4) . . . . ? C72A C68A C69A C70A 7.8(4) . . . . ? C68A C69A C70A C71A 18.9(5) . . . . ? N4 C68A C72A C71A 86.1(4) . . . . ? C69A C68A C72A C71A -31.6(4) . . . . ? C69A C70A C71A C72A -38.4(5) . . . . ? C68A C72A C71A C70A 44.1(4) . . . . ? N2 Y1 Y2 N4 51.07(9) . . . . ? N1 Y1 Y2 N4 -94.48(10) . . . . ? C5 Y1 Y2 N4 155.89(10) . . . . ? C6 Y1 Y2 N4 139.53(15) . . . . ? C44 Y1 Y2 N4 -81.70(17) . . . . ? C1 Y1 Y2 N4 -56.55(10) . . . . ? C4 Y1 Y2 N4 54.08(10) . . . . ? C2 Y1 Y2 N4 -20.40(10) . . . . ? C3 Y1 Y2 N4 18.16(12) . . . . ? Li1 Y1 Y2 N4 -160.0(2) . . . . ? Si1 Y1 Y2 N4 153.54(8) . . . . ? N2 Y1 Y2 N3 -96.64(9) . . . . ? N1 Y1 Y2 N3 117.80(10) . . . . ? C5 Y1 Y2 N3 8.18(10) . . . . ? C6 Y1 Y2 N3 -8.19(15) . . . . ? C44 Y1 Y2 N3 130.58(16) . . . . ? C1 Y1 Y2 N3 155.73(10) . . . . ? C4 Y1 Y2 N3 -93.63(9) . . . . ? C2 Y1 Y2 N3 -168.12(10) . . . . ? C3 Y1 Y2 N3 -129.56(11) . . . . ? Li1 Y1 Y2 N3 52.3(2) . . . . ? Si1 Y1 Y2 N3 5.82(7) . . . . ? N2 Y1 Y2 C43 156.94(9) . . . . ? N1 Y1 Y2 C43 11.38(10) . . . . ? C5 Y1 Y2 C43 -98.25(10) . . . . ? C6 Y1 Y2 C43 -114.61(15) . . . . ? C44 Y1 Y2 C43 24.16(16) . . . . ? C1 Y1 Y2 C43 49.31(10) . . . . ? C4 Y1 Y2 C43 159.95(10) . . . . ? C2 Y1 Y2 C43 85.46(10) . . . . ? C3 Y1 Y2 C43 124.02(12) . . . . ? Li1 Y1 Y2 C43 -54.2(2) . . . . ? Si1 Y1 Y2 C43 -100.60(8) . . . . ? N2 Y1 Y2 C44 132.78(16) . . . . ? N1 Y1 Y2 C44 -12.78(16) . . . . ? C5 Y1 Y2 C44 -122.41(16) . . . . ? C6 Y1 Y2 C44 -138.77(19) . . . . ? C1 Y1 Y2 C44 25.15(16) . . . . ? C4 Y1 Y2 C44 135.79(16) . . . . ? C2 Y1 Y2 C44 61.30(16) . . . . ? C3 Y1 Y2 C44 99.86(17) . . . . ? Li1 Y1 Y2 C44 -78.3(2) . . . . ? Si1 Y1 Y2 C44 -124.76(15) . . . . ? N2 Y1 Y2 C6 -88.45(14) . . . . ? N1 Y1 Y2 C6 125.99(15) . . . . ? C5 Y1 Y2 C6 16.36(15) . . . . ? C44 Y1 Y2 C6 138.77(19) . . . . ? C1 Y1 Y2 C6 163.92(15) . . . . ? C4 Y1 Y2 C6 -85.44(15) . . . . ? C2 Y1 Y2 C6 -159.93(15) . . . . ? C3 Y1 Y2 C6 -121.37(16) . . . . ? Li1 Y1 Y2 C6 60.4(2) . . . . ? Si1 Y1 Y2 C6 14.01(13) . . . . ? N2 Y1 Y2 C39 -58.93(9) . . . . ? N1 Y1 Y2 C39 155.52(10) . . . . ? C5 Y1 Y2 C39 45.89(10) . . . . ? C6 Y1 Y2 C39 29.53(15) . . . . ? C44 Y1 Y2 C39 168.30(17) . . . . ? C1 Y1 Y2 C39 -166.55(10) . . . . ? C4 Y1 Y2 C39 -55.92(10) . . . . ? C2 Y1 Y2 C39 -130.40(10) . . . . ? C3 Y1 Y2 C39 -91.84(12) . . . . ? Li1 Y1 Y2 C39 90.0(2) . . . . ? Si1 Y1 Y2 C39 43.54(8) . . . . ? N2 Y1 Y2 C42 53.80(12) . . . . ? N1 Y1 Y2 C42 -91.75(13) . . . . ? C5 Y1 Y2 C42 158.62(13) . . . . ? C6 Y1 Y2 C42 142.26(17) . . . . ? C44 Y1 Y2 C42 -78.97(18) . . . . ? C1 Y1 Y2 C42 -53.82(13) . . . . ? C4 Y1 Y2 C42 56.81(13) . . . . ? C2 Y1 Y2 C42 -17.67(13) . . . . ? C3 Y1 Y2 C42 20.89(14) . . . . ? Li1 Y1 Y2 C42 -157.3(2) . . . . ? Si1 Y1 Y2 C42 156.27(11) . . . . ? N2 Y1 Y2 C40 -22.34(11) . . . . ? N1 Y1 Y2 C40 -167.90(12) . . . . ? C5 Y1 Y2 C40 82.47(12) . . . . ? C6 Y1 Y2 C40 66.11(16) . . . . ? C44 Y1 Y2 C40 -155.12(18) . . . . ? C1 Y1 Y2 C40 -129.97(12) . . . . ? C4 Y1 Y2 C40 -19.33(12) . . . . ? C2 Y1 Y2 C40 -93.82(12) . . . . ? C3 Y1 Y2 C40 -55.26(13) . . . . ? Li1 Y1 Y2 C40 126.6(2) . . . . ? Si1 Y1 Y2 C40 80.12(10) . . . . ? N2 Y1 Y2 C41 16.46(16) . . . . ? N1 Y1 Y2 C41 -129.10(16) . . . . ? C5 Y1 Y2 C41 121.28(16) . . . . ? C6 Y1 Y2 C41 104.9(2) . . . . ? C44 Y1 Y2 C41 -116.3(2) . . . . ? C1 Y1 Y2 C41 -91.17(16) . . . . ? C4 Y1 Y2 C41 19.47(16) . . . . ? C2 Y1 Y2 C41 -55.02(16) . . . . ? C3 Y1 Y2 C41 -16.46(18) . . . . ? Li1 Y1 Y2 C41 165.4(2) . . . . ? Si1 Y1 Y2 C41 118.92(15) . . . . ? N2 Y1 Y2 Li2 -159.4(2) . . . . ? N1 Y1 Y2 Li2 55.0(2) . . . . ? C5 Y1 Y2 Li2 -54.6(2) . . . . ? C6 Y1 Y2 Li2 -71.0(2) . . . . ? C44 Y1 Y2 Li2 67.8(3) . . . . ? C1 Y1 Y2 Li2 93.0(2) . . . . ? C4 Y1 Y2 Li2 -156.4(2) . . . . ? C2 Y1 Y2 Li2 129.1(2) . . . . ? C3 Y1 Y2 Li2 167.7(2) . . . . ? Li1 Y1 Y2 Li2 -10.5(3) . . . . ? Si1 Y1 Y2 Li2 -57.0(2) . . . . ? N2 Y1 Y2 Si2 149.57(5) . . . . ? N1 Y1 Y2 Si2 4.01(7) . . . . ? C5 Y1 Y2 Si2 -105.62(7) . . . . ? C6 Y1 Y2 Si2 -121.98(13) . . . . ? C44 Y1 Y2 Si2 16.79(15) . . . . ? C1 Y1 Y2 Si2 41.94(7) . . . . ? C4 Y1 Y2 Si2 152.58(7) . . . . ? C2 Y1 Y2 Si2 78.09(7) . . . . ? C3 Y1 Y2 Si2 116.65(9) . . . . ? Li1 Y1 Y2 Si2 -61.5(2) . . . . ? Si1 Y1 Y2 Si2 -107.97(2) . . . . ? N2 Y1 Si1 C5 -84.36(11) . . . . ? N1 Y1 Si1 C5 45.02(11) . . . . ? C6 Y1 Si1 C5 -166.93(19) . . . . ? C44 Y1 Si1 C5 139.35(13) . . . . ? C1 Y1 Si1 C5 40.67(14) . . . . ? C4 Y1 Si1 C5 -53.62(11) . . . . ? C2 Y1 Si1 C5 -12.65(15) . . . . ? C3 Y1 Si1 C5 -27.73(11) . . . . ? Li1 Y1 Si1 C5 13.32(13) . . . . ? Y2 Y1 Si1 C5 176.48(10) . . . . ? N2 Y1 Si1 C6 82.56(17) . . . . ? N1 Y1 Si1 C6 -148.06(17) . . . . ? C5 Y1 Si1 C6 166.93(19) . . . . ? C44 Y1 Si1 C6 -53.72(19) . . . . ? C1 Y1 Si1 C6 -152.41(18) . . . . ? C4 Y1 Si1 C6 113.30(17) . . . . ? C2 Y1 Si1 C6 154.27(19) . . . . ? C3 Y1 Si1 C6 139.19(17) . . . . ? Li1 Y1 Si1 C6 -179.76(18) . . . . ? Y2 Y1 Si1 C6 -16.60(16) . . . . ? N2 Y1 Si1 C7 179.08(15) . . . . ? N1 Y1 Si1 C7 -51.53(15) . . . . ? C5 Y1 Si1 C7 -96.55(18) . . . . ? C6 Y1 Si1 C7 96.5(2) . . . . ? C44 Y1 Si1 C7 42.80(17) . . . . ? C1 Y1 Si1 C7 -55.89(17) . . . . ? C4 Y1 Si1 C7 -150.18(15) . . . . ? C2 Y1 Si1 C7 -109.21(18) . . . . ? C3 Y1 Si1 C7 -124.29(16) . . . . ? Li1 Y1 Si1 C7 -83.24(17) . . . . ? Y2 Y1 Si1 C7 79.92(14) . . . . ? N2 Y1 Si1 C8 5.61(18) . . . . ? N1 Y1 Si1 C8 134.99(18) . . . . ? C5 Y1 Si1 C8 90.0(2) . . . . ? C6 Y1 Si1 C8 -77.0(2) . . . . ? C44 Y1 Si1 C8 -130.67(19) . . . . ? C1 Y1 Si1 C8 130.64(19) . . . . ? C4 Y1 Si1 C8 36.35(18) . . . . ? C2 Y1 Si1 C8 77.3(2) . . . . ? C3 Y1 Si1 C8 62.24(18) . . . . ? Li1 Y1 Si1 C8 103.29(19) . . . . ? Y2 Y1 Si1 C8 -93.55(17) . . . . ? C24 C19 C20 C21 -1.3(4) . . . . ? C18 C19 C20 C21 -178.3(2) . . . . ? C19 C20 C21 C22 1.2(4) . . . . ? C23 C22 C21 C20 -0.4(4) . . . . ? C20 C19 C24 C23 0.6(3) . . . . ? C18 C19 C24 C23 177.7(2) . . . . ? C20 C19 C24 C3 -177.9(2) . . . . ? C18 C19 C24 C3 -0.8(3) . . . . ? C20 C19 C24 Li1 100.3(2) . . . . ? C18 C19 C24 Li1 -82.6(2) . . . . ? C20 C19 C18 C17 178.0(2) . . . . ? C24 C19 C18 C17 0.8(4) . . . . ? C21 C22 C23 C24 -0.2(4) . . . . ? C19 C24 C23 C22 0.2(4) . . . . ? C3 C24 C23 C22 178.6(2) . . . . ? Li1 C24 C23 C22 -104.8(2) . . . . ? N1 Y1 C4 N2 151.21(14) . . . . ? C5 Y1 C4 N2 -123.52(15) . . . . ? C6 Y1 C4 N2 -57.00(16) . . . . ? C44 Y1 C4 N2 61.7(2) . . . . ? C1 Y1 C4 N2 122.50(15) . . . . ? C2 Y1 C4 N2 109.69(15) . . . . ? C3 Y1 C4 N2 136.5(2) . . . . ? Li1 Y1 C4 N2 -172.17(17) . . . . ? Si1 Y1 C4 N2 -94.40(13) . . . . ? Y2 Y1 C4 N2 -5.94(16) . . . . ? N2 Y1 C4 C3 -136.5(2) . . . . ? N1 Y1 C4 C3 14.67(13) . . . . ? C5 Y1 C4 C3 99.95(14) . . . . ? C6 Y1 C4 C3 166.46(13) . . . . ? C44 Y1 C4 C3 -74.8(2) . . . . ? C1 Y1 C4 C3 -14.04(13) . . . . ? C2 Y1 C4 C3 -26.84(12) . . . . ? Li1 Y1 C4 C3 51.30(14) . . . . ? Si1 Y1 C4 C3 129.07(12) . . . . ? Y2 Y1 C4 C3 -142.48(11) . . . . ? N2 Y1 C4 C17 103.7(3) . . . . ? N1 Y1 C4 C17 -105.0(2) . . . . ? C5 Y1 C4 C17 -19.8(2) . . . . ? C6 Y1 C4 C17 46.7(3) . . . . ? C44 Y1 C4 C17 165.4(2) . . . . ? C1 Y1 C4 C17 -133.8(2) . . . . ? C2 Y1 C4 C17 -146.6(3) . . . . ? C3 Y1 C4 C17 -119.7(3) . . . . ? Li1 Y1 C4 C17 -68.4(2) . . . . ? Si1 Y1 C4 C17 9.3(2) . . . . ? Y2 Y1 C4 C17 97.8(2) . . . . ? C1 C9 C10 C11 0.3(4) . . . . ? C11 C16 C15 C14 2.2(3) . . . . ? C2 C16 C15 C14 179.1(2) . . . . ? C10 C9 C1 N1 176.1(2) . . . . ? C10 C9 C1 C2 0.8(3) . . . . ? C10 C9 C1 Y1 98.2(3) . . . . ? N2 Y1 C1 N1 134.57(13) . . . . ? C5 Y1 C1 N1 32.70(15) . . . . ? C6 Y1 C1 N1 -72.1(3) . . . . ? C44 Y1 C1 N1 -98.48(16) . . . . ? C4 Y1 C1 N1 109.51(13) . . . . ? C2 Y1 C1 N1 131.3(2) . . . . ? C3 Y1 C1 N1 101.09(14) . . . . ? Li1 Y1 C1 N1 38.42(15) . . . . ? Si1 Y1 C1 N1 7.88(18) . . . . ? Y2 Y1 C1 N1 -116.12(12) . . . . ? N2 Y1 C1 C2 3.31(14) . . . . ? N1 Y1 C1 C2 -131.3(2) . . . . ? C5 Y1 C1 C2 -98.56(14) . . . . ? C6 Y1 C1 C2 156.6(3) . . . . ? C44 Y1 C1 C2 130.26(17) . . . . ? C4 Y1 C1 C2 -21.75(13) . . . . ? C3 Y1 C1 C2 -30.17(12) . . . . ? Li1 Y1 C1 C2 -92.84(16) . . . . ? Si1 Y1 C1 C2 -123.38(13) . . . . ? Y2 Y1 C1 C2 112.62(12) . . . . ? N2 Y1 C1 C9 -113.6(2) . . . . ? N1 Y1 C1 C9 111.9(3) . . . . ? C5 Y1 C1 C9 144.6(2) . . . . ? C6 Y1 C1 C9 39.8(4) . . . . ? C44 Y1 C1 C9 13.4(2) . . . . ? C4 Y1 C1 C9 -138.6(2) . . . . ? C2 Y1 C1 C9 -116.9(3) . . . . ? C3 Y1 C1 C9 -147.0(3) . . . . ? Li1 Y1 C1 C9 150.3(3) . . . . ? Si1 Y1 C1 C9 119.8(2) . . . . ? Y2 Y1 C1 C9 -4.2(3) . . . . ? N2 C4 C3 C24 -173.9(2) . . . . ? C17 C4 C3 C24 2.8(3) . . . . ? Y1 C4 C3 C24 -133.8(2) . . . . ? N2 C4 C3 C2 13.8(3) . . . . ? C17 C4 C3 C2 -169.5(2) . . . . ? Y1 C4 C3 C2 54.0(2) . . . . ? N2 C4 C3 Li1 -98.3(2) . . . . ? C17 C4 C3 Li1 78.4(2) . . . . ? Y1 C4 C3 Li1 -58.19(12) . . . . ? N2 C4 C3 Y1 -40.13(18) . . . . ? C17 C4 C3 Y1 136.6(2) . . . . ? C19 C24 C3 C4 -1.1(3) . . . . ? C23 C24 C3 C4 -179.5(2) . . . . ? Li1 C24 C3 C4 95.2(2) . . . . ? C19 C24 C3 C2 171.5(2) . . . . ? C23 C24 C3 C2 -6.9(3) . . . . ? Li1 C24 C3 C2 -92.2(2) . . . . ? C19 C24 C3 Li1 -96.3(2) . . . . ? C23 C24 C3 Li1 85.3(2) . . . . ? C19 C24 C3 Y1 -95.0(3) . . . . ? C23 C24 C3 Y1 86.6(3) . . . . ? Li1 C24 C3 Y1 1.3(2) . . . . ? N2 Y1 C3 C4 24.91(13) . . . . ? N1 Y1 C3 C4 -163.69(15) . . . . ? C5 Y1 C3 C4 -77.03(14) . . . . ? C6 Y1 C3 C4 -20.5(2) . . . . ? C44 Y1 C3 C4 136.00(17) . . . . ? C1 Y1 C3 C4 162.64(16) . . . . ? C2 Y1 C3 C4 134.1(2) . . . . ? Li1 Y1 C3 C4 -114.99(17) . . . . ? Si1 Y1 C3 C4 -60.88(14) . . . . ? Y2 Y1 C3 C4 65.91(16) . . . . ? N2 Y1 C3 C24 138.6(3) . . . . ? N1 Y1 C3 C24 -50.0(2) . . . . ? C5 Y1 C3 C24 36.6(2) . . . . ? C6 Y1 C3 C24 93.1(3) . . . . ? C44 Y1 C3 C24 -110.4(3) . . . . ? C1 Y1 C3 C24 -83.7(2) . . . . ? C4 Y1 C3 C24 113.6(3) . . . . ? C2 Y1 C3 C24 -112.3(3) . . . . ? Li1 Y1 C3 C24 -1.3(2) . . . . ? Si1 Y1 C3 C24 52.8(2) . . . . ? Y2 Y1 C3 C24 179.55(17) . . . . ? N2 Y1 C3 C2 -109.16(15) . . . . ? N1 Y1 C3 C2 62.24(13) . . . . ? C5 Y1 C3 C2 148.90(14) . . . . ? C6 Y1 C3 C2 -154.59(16) . . . . ? C44 Y1 C3 C2 1.9(2) . . . . ? C1 Y1 C3 C2 28.57(13) . . . . ? C4 Y1 C3 C2 -134.1(2) . . . . ? Li1 Y1 C3 C2 110.95(17) . . . . ? Si1 Y1 C3 C2 165.06(11) . . . . ? Y2 Y1 C3 C2 -68.15(17) . . . . ? N2 Y1 C3 Li1 139.89(13) . . . . ? N1 Y1 C3 Li1 -48.71(11) . . . . ? C5 Y1 C3 Li1 37.95(12) . . . . ? C6 Y1 C3 Li1 94.46(17) . . . . ? C44 Y1 C3 Li1 -109.01(17) . . . . ? C1 Y1 C3 Li1 -82.38(12) . . . . ? C4 Y1 C3 Li1 114.99(17) . . . . ? C2 Y1 C3 Li1 -110.95(17) . . . . ? Si1 Y1 C3 Li1 54.11(11) . . . . ? Y2 Y1 C3 Li1 -179.10(11) . . . . ? C19 C18 C17 C4 1.0(4) . . . . ? N2 C4 C17 C18 173.7(2) . . . . ? C3 C4 C17 C18 -2.8(4) . . . . ? Y1 C4 C17 C18 101.7(3) . . . . ? N1 C1 C2 C16 -177.8(2) . . . . ? C9 C1 C2 C16 -2.3(3) . . . . ? Y1 C1 C2 C16 -129.2(2) . . . . ? N1 C1 C2 C3 13.9(3) . . . . ? C9 C1 C2 C3 -170.6(2) . . . . ? Y1 C1 C2 C3 62.45(19) . . . . ? N1 C1 C2 Y1 -48.57(18) . . . . ? C9 C1 C2 Y1 127.0(2) . . . . ? C15 C16 C2 C1 -174.2(2) . . . . ? C11 C16 C2 C1 2.7(3) . . . . ? C15 C16 C2 C3 -5.6(3) . . . . ? C11 C16 C2 C3 171.2(2) . . . . ? C15 C16 C2 Y1 92.3(3) . . . . ? C11 C16 C2 Y1 -90.8(3) . . . . ? C4 C3 C2 C1 -113.8(3) . . . . ? C24 C3 C2 C1 73.8(3) . . . . ? Li1 C3 C2 C1 -0.2(2) . . . . ? Y1 C3 C2 C1 -60.16(19) . . . . ? C4 C3 C2 C16 77.6(3) . . . . ? C24 C3 C2 C16 -94.8(3) . . . . ? Li1 C3 C2 C16 -168.76(19) . . . . ? Y1 C3 C2 C16 131.2(2) . . . . ? C4 C3 C2 Y1 -53.6(2) . . . . ? C24 C3 C2 Y1 134.0(2) . . . . ? Li1 C3 C2 Y1 60.00(12) . . . . ? N2 Y1 C2 C1 -176.48(15) . . . . ? N1 Y1 C2 C1 28.22(13) . . . . ? C5 Y1 C2 C1 93.90(14) . . . . ? C6 Y1 C2 C1 -155.2(3) . . . . ? C44 Y1 C2 C1 -50.49(16) . . . . ? C4 Y1 C2 C1 153.34(16) . . . . ? C3 Y1 C2 C1 128.0(2) . . . . ? Li1 Y1 C2 C1 74.27(15) . . . . ? Si1 Y1 C2 C1 102.09(15) . . . . ? Y2 Y1 C2 C1 -89.71(14) . . . . ? N2 Y1 C2 C16 -60.9(2) . . . . ? N1 Y1 C2 C16 143.8(3) . . . . ? C5 Y1 C2 C16 -150.5(2) . . . . ? C6 Y1 C2 C16 -39.6(4) . . . . ? C44 Y1 C2 C16 65.1(2) . . . . ? C1 Y1 C2 C16 115.6(3) . . . . ? C4 Y1 C2 C16 -91.1(2) . . . . ? C3 Y1 C2 C16 -116.3(3) . . . . ? Li1 Y1 C2 C16 -170.1(3) . . . . ? Si1 Y1 C2 C16 -142.30(18) . . . . ? Y2 Y1 C2 C16 25.9(3) . . . . ? N2 Y1 C2 C3 55.47(13) . . . . ? N1 Y1 C2 C3 -99.83(14) . . . . ? C5 Y1 C2 C3 -34.14(15) . . . . ? C6 Y1 C2 C3 76.7(4) . . . . ? C44 Y1 C2 C3 -178.53(15) . . . . ? C1 Y1 C2 C3 -128.0(2) . . . . ? C4 Y1 C2 C3 25.29(12) . . . . ? Li1 Y1 C2 C3 -53.77(15) . . . . ? Si1 Y1 C2 C3 -25.96(19) . . . . ? Y2 Y1 C2 C3 142.25(11) . . . . ? C16 C15 C14 C13 0.5(4) . . . . ? C15 C14 C13 C12 -1.7(4) . . . . ? C9 C10 C11 C12 179.2(2) . . . . ? C9 C10 C11 C16 0.1(4) . . . . ? C15 C16 C11 C10 175.5(2) . . . . ? C2 C16 C11 C10 -1.5(3) . . . . ? C15 C16 C11 C12 -3.7(3) . . . . ? C2 C16 C11 C12 179.3(2) . . . . ? C14 C13 C12 C11 0.1(4) . . . . ? C10 C11 C12 C13 -176.5(2) . . . . ? C16 C11 C12 C13 2.7(4) . . . . ? C2 C1 N1 C25 -173.9(2) . . . . ? C9 C1 N1 C25 10.8(3) . . . . ? Y1 C1 N1 C25 129.4(2) . . . . ? C2 C1 N1 Li1 -25.3(3) . . . . ? C9 C1 N1 Li1 159.4(2) . . . . ? Y1 C1 N1 Li1 -82.0(2) . . . . ? C2 C1 N1 Y1 56.7(2) . . . . ? C9 C1 N1 Y1 -118.6(2) . . . . ? N2 Y1 N1 C1 -53.17(15) . . . . ? C5 Y1 N1 C1 -149.85(14) . . . . ? C6 Y1 N1 C1 154.50(16) . . . . ? C44 Y1 N1 C1 78.84(16) . . . . ? C4 Y1 N1 C1 -68.93(14) . . . . ? C2 Y1 N1 C1 -26.97(13) . . . . ? C3 Y1 N1 C1 -61.09(13) . . . . ? Li1 Y1 N1 C1 -124.4(2) . . . . ? Si1 Y1 N1 C1 -174.91(12) . . . . ? Y2 Y1 N1 C1 87.84(14) . . . . ? N2 Y1 N1 C25 -175.44(17) . . . . ? C5 Y1 N1 C25 87.88(19) . . . . ? C6 Y1 N1 C25 32.2(3) . . . . ? C44 Y1 N1 C25 -43.4(2) . . . . ? C1 Y1 N1 C25 -122.3(2) . . . . ? C4 Y1 N1 C25 168.80(18) . . . . ? C2 Y1 N1 C25 -149.2(2) . . . . ? C3 Y1 N1 C25 176.6(2) . . . . ? Li1 Y1 N1 C25 113.3(2) . . . . ? Si1 Y1 N1 C25 62.82(19) . . . . ? Y2 Y1 N1 C25 -34.4(2) . . . . ? N2 Y1 N1 Li1 71.27(15) . . . . ? C5 Y1 N1 Li1 -25.40(15) . . . . ? C6 Y1 N1 Li1 -81.05(19) . . . . ? C44 Y1 N1 Li1 -156.72(17) . . . . ? C1 Y1 N1 Li1 124.4(2) . . . . ? C4 Y1 N1 Li1 55.51(14) . . . . ? C2 Y1 N1 Li1 97.48(15) . . . . ? C3 Y1 N1 Li1 63.35(14) . . . . ? Si1 Y1 N1 Li1 -50.47(14) . . . . ? Y2 Y1 N1 Li1 -147.72(13) . . . . ? C3 C4 N2 C30 -162.9(2) . . . . ? C17 C4 N2 C30 20.6(3) . . . . ? Y1 C4 N2 C30 146.6(2) . . . . ? C3 C4 N2 Y1 50.5(2) . . . . ? C17 C4 N2 Y1 -126.1(2) . . . . ? N1 Y1 N2 C4 -33.07(16) . . . . ? C5 Y1 N2 C4 56.27(15) . . . . ? C6 Y1 N2 C4 129.96(15) . . . . ? C44 Y1 N2 C4 -143.76(15) . . . . ? C1 Y1 N2 C4 -57.37(14) . . . . ? C2 Y1 N2 C4 -55.64(14) . . . . ? C3 Y1 N2 C4 -24.28(13) . . . . ? Li1 Y1 N2 C4 7.42(16) . . . . ? Si1 Y1 N2 C4 93.14(13) . . . . ? Y2 Y1 N2 C4 175.42(13) . . . . ? N1 Y1 N2 C30 -169.2(2) . . . . ? C5 Y1 N2 C30 -79.8(2) . . . . ? C6 Y1 N2 C30 -6.1(2) . . . . ? C44 Y1 N2 C30 80.2(3) . . . . ? C1 Y1 N2 C30 166.5(2) . . . . ? C4 Y1 N2 C30 -136.1(3) . . . . ? C2 Y1 N2 C30 168.3(2) . . . . ? C3 Y1 N2 C30 -160.4(3) . . . . ? Li1 Y1 N2 C30 -128.7(2) . . . . ? Si1 Y1 N2 C30 -42.9(2) . . . . ? Y2 Y1 N2 C30 39.3(2) . . . . ? C1 N1 C25 C26 -172.5(2) . . . . ? Li1 N1 C25 C26 35.3(3) . . . . ? Y1 N1 C25 C26 -64.1(3) . . . . ? C1 N1 C25 C29 71.5(3) . . . . ? Li1 N1 C25 C29 -80.7(3) . . . . ? Y1 N1 C25 C29 179.83(16) . . . . ? N1 C25 C26 C27 -164.5(2) . . . . ? C29 C25 C26 C27 -40.3(3) . . . . ? N1 C25 C29 C28 167.0(2) . . . . ? C26 C25 C29 C28 44.7(3) . . . . ? C25 C29 C28 C27 -31.5(3) . . . . ? C25 C26 C27 C28 21.3(3) . . . . ? C29 C28 C27 C26 6.4(4) . . . . ? C65 C64 C63 N3 -165.7(2) . . . . ? C65 C64 C63 C67 -40.4(3) . . . . ? C63 C64 C65 C66 22.0(3) . . . . ? N3 C63 C67 C66 166.6(2) . . . . ? C64 C63 C67 C66 43.5(3) . . . . ? C64 C65 C66 C67 4.9(4) . . . . ? C63 C67 C66 C65 -29.9(3) . . . . ? C67 C63 N3 C39 70.9(3) . . . . ? C64 C63 N3 C39 -171.9(2) . . . . ? C67 C63 N3 Li2 -82.6(3) . . . . ? C64 C63 N3 Li2 34.6(3) . . . . ? C67 C63 N3 Y2 179.28(18) . . . . ? C64 C63 N3 Y2 -63.5(3) . . . . ? N4 Y2 N3 C39 -54.57(18) . . . . ? C43 Y2 N3 C39 -150.59(17) . . . . ? C44 Y2 N3 C39 156.89(18) . . . . ? C6 Y2 N3 C39 84.02(18) . . . . ? C42 Y2 N3 C39 -69.26(17) . . . . ? C40 Y2 N3 C39 -27.64(16) . . . . ? C41 Y2 N3 C39 -61.69(17) . . . . ? Li2 Y2 N3 C39 -125.6(2) . . . . ? Si2 Y2 N3 C39 -172.61(15) . . . . ? Y1 Y2 N3 C39 89.79(17) . . . . ? N4 Y2 N3 C63 -177.31(19) . . . . ? C43 Y2 N3 C63 86.7(2) . . . . ? C44 Y2 N3 C63 34.1(3) . . . . ? C6 Y2 N3 C63 -38.7(2) . . . . ? C39 Y2 N3 C63 -122.7(3) . . . . ? C42 Y2 N3 C63 168.0(2) . . . . ? C40 Y2 N3 C63 -150.4(2) . . . . ? C41 Y2 N3 C63 175.6(2) . . . . ? Li2 Y2 N3 C63 111.6(2) . . . . ? Si2 Y2 N3 C63 64.6(2) . . . . ? Y1 Y2 N3 C63 -33.0(2) . . . . ? N4 Y2 N3 Li2 71.07(16) . . . . ? C43 Y2 N3 Li2 -24.95(15) . . . . ? C44 Y2 N3 Li2 -77.5(2) . . . . ? C6 Y2 N3 Li2 -150.34(17) . . . . ? C39 Y2 N3 Li2 125.6(2) . . . . ? C42 Y2 N3 Li2 56.38(15) . . . . ? C40 Y2 N3 Li2 98.00(16) . . . . ? C41 Y2 N3 Li2 63.94(15) . . . . ? Si2 Y2 N3 Li2 -46.98(15) . . . . ? Y1 Y2 N3 Li2 -144.57(13) . . . . ? C39 C47 C48 C49 -1.2(5) . . . . ? C63 N3 C39 C40 -173.6(2) . . . . ? Li2 N3 C39 C40 -24.2(3) . . . . ? Y2 N3 C39 C40 57.2(2) . . . . ? C63 N3 C39 C47 9.3(4) . . . . ? Li2 N3 C39 C47 158.7(3) . . . . ? Y2 N3 C39 C47 -119.9(2) . . . . ? C63 N3 C39 Y2 129.2(2) . . . . ? Li2 N3 C39 Y2 -81.4(2) . . . . ? C48 C47 C39 N3 179.1(3) . . . . ? C48 C47 C39 C40 1.9(4) . . . . ? C48 C47 C39 Y2 99.4(3) . . . . ? N4 Y2 C39 N3 133.08(16) . . . . ? C43 Y2 C39 N3 31.69(19) . . . . ? C44 Y2 C39 N3 -76.2(5) . . . . ? C6 Y2 C39 N3 -93.27(18) . . . . ? C42 Y2 C39 N3 108.88(17) . . . . ? C40 Y2 C39 N3 130.5(2) . . . . ? C41 Y2 C39 N3 100.43(17) . . . . ? Li2 Y2 C39 N3 37.56(16) . . . . ? Si2 Y2 C39 N3 11.7(2) . . . . ? Y1 Y2 C39 N3 -113.70(14) . . . . ? N4 Y2 C39 C40 2.56(17) . . . . ? N3 Y2 C39 C40 -130.5(2) . . . . ? C43 Y2 C39 C40 -98.83(17) . . . . ? C44 Y2 C39 C40 153.3(4) . . . . ? C6 Y2 C39 C40 136.20(18) . . . . ? C42 Y2 C39 C40 -21.64(16) . . . . ? C41 Y2 C39 C40 -30.10(15) . . . . ? Li2 Y2 C39 C40 -92.96(18) . . . . ? Si2 Y2 C39 C40 -118.82(16) . . . . ? Y1 Y2 C39 C40 115.78(15) . . . . ? N4 Y2 C39 C47 -113.9(3) . . . . ? N3 Y2 C39 C47 113.0(4) . . . . ? C43 Y2 C39 C47 144.7(3) . . . . ? C44 Y2 C39 C47 36.8(6) . . . . ? C6 Y2 C39 C47 19.8(3) . . . . ? C42 Y2 C39 C47 -138.1(3) . . . . ? C40 Y2 C39 C47 -116.4(4) . . . . ? C41 Y2 C39 C47 -146.5(3) . . . . ? Li2 Y2 C39 C47 150.6(3) . . . . ? Si2 Y2 C39 C47 124.7(3) . . . . ? Y1 Y2 C39 C47 -0.7(3) . . . . ? N3 C39 C40 C54 -178.3(2) . . . . ? C47 C39 C40 C54 -1.0(4) . . . . ? Y2 C39 C40 C54 -129.0(2) . . . . ? N3 C39 C40 C41 13.8(4) . . . . ? C47 C39 C40 C41 -168.9(2) . . . . ? Y2 C39 C40 C41 63.1(2) . . . . ? N3 C39 C40 Y2 -49.27(19) . . . . ? C47 C39 C40 Y2 128.0(2) . . . . ? N4 Y2 C40 C39 -177.27(18) . . . . ? N3 Y2 C40 C39 28.40(15) . . . . ? C43 Y2 C40 C39 93.46(17) . . . . ? C44 Y2 C40 C39 -160.1(3) . . . . ? C6 Y2 C40 C39 -45.44(18) . . . . ? C42 Y2 C40 C39 153.2(2) . . . . ? C41 Y2 C40 C39 127.7(2) . . . . ? Li2 Y2 C40 C39 74.06(18) . . . . ? Si2 Y2 C40 C39 107.89(18) . . . . ? Y1 Y2 C40 C39 -87.24(16) . . . . ? N4 Y2 C40 C54 -61.7(3) . . . . ? N3 Y2 C40 C54 144.0(4) . . . . ? C43 Y2 C40 C54 -151.0(3) . . . . ? C44 Y2 C40 C54 -44.5(5) . . . . ? C6 Y2 C40 C54 70.1(4) . . . . ? C39 Y2 C40 C54 115.6(4) . . . . ? C42 Y2 C40 C54 -91.2(4) . . . . ? C41 Y2 C40 C54 -116.7(4) . . . . ? Li2 Y2 C40 C54 -170.4(4) . . . . ? Si2 Y2 C40 C54 -136.5(3) . . . . ? Y1 Y2 C40 C54 28.3(4) . . . . ? N4 Y2 C40 C41 55.01(16) . . . . ? N3 Y2 C40 C41 -99.33(17) . . . . ? C43 Y2 C40 C41 -34.26(19) . . . . ? C44 Y2 C40 C41 72.2(3) . . . . ? C6 Y2 C40 C41 -173.16(17) . . . . ? C39 Y2 C40 C41 -127.7(2) . . . . ? C42 Y2 C40 C41 25.50(15) . . . . ? Li2 Y2 C40 C41 -53.67(17) . . . . ? Si2 Y2 C40 C41 -19.8(2) . . . . ? Y1 Y2 C40 C41 145.03(13) . . . . ? C39 C40 C54 C49 -0.8(4) . . . . ? C41 C40 C54 C49 167.4(3) . . . . ? Y2 C40 C54 C49 -94.1(4) . . . . ? C39 C40 C54 C53 -179.9(3) . . . . ? C41 C40 C54 C53 -11.7(4) . . . . ? Y2 C40 C54 C53 86.8(4) . . . . ? C40 C54 C49 C48 1.5(4) . . . . ? C53 C54 C49 C48 -179.3(3) . . . . ? C40 C54 C49 C50 -177.1(3) . . . . ? C53 C54 C49 C50 2.1(4) . . . . ? C47 C48 C49 C54 -0.5(5) . . . . ? C47 C48 C49 C50 178.0(3) . . . . ? C50 C51 C52 C53 1.0(6) . . . . ? C52 C51 C50 C49 -0.7(6) . . . . ? C54 C49 C50 C51 -0.8(5) . . . . ? C48 C49 C50 C51 -179.4(3) . . . . ? C73 O2 C76 C75 11.9(4) . . . . ? Li2 O2 C76 C75 -166.2(3) . . . . ? O2 C76 C75 C74 -28.7(4) . . . . ? C76 O2 C73 C74 9.2(4) . . . . ? Li2 O2 C73 C74 -173.0(3) . . . . ? C76 C75 C74 C73 34.1(4) . . . . ? O2 C73 C74 C75 -27.6(4) . . . . ? C72B C68B N4 C42 155.0(7) . . . . ? C69B C68B N4 C42 -91.5(6) . . . . ? C69B C68B N4 C68A 23.2(5) . . . . ? C72B C68B N4 Y2 -36.6(16) . . . . ? C69B C68B N4 Y2 76.9(12) . . . . ? C72A C68A N4 C42 67.9(4) . . . . ? C69A C68A N4 C42 -179.6(3) . . . . ? C72A C68A N4 C68B -12.7(7) . . . . ? C69A C68A N4 C68B 99.8(8) . . . . ? C72A C68A N4 Y2 -166.9(2) . . . . ? C69A C68A N4 Y2 -54.4(4) . . . . ? N3 Y2 N4 C42 -31.2(2) . . . . ? C43 Y2 N4 C42 57.1(2) . . . . ? C44 Y2 N4 C42 130.9(2) . . . . ? C6 Y2 N4 C42 -144.6(2) . . . . ? C39 Y2 N4 C42 -55.8(2) . . . . ? C40 Y2 N4 C42 -54.4(2) . . . . ? C41 Y2 N4 C42 -23.2(2) . . . . ? Li2 Y2 N4 C42 9.0(2) . . . . ? Si2 Y2 N4 C42 94.2(2) . . . . ? Y1 Y2 N4 C42 176.0(2) . . . . ? N3 Y2 N4 C68B 159.9(11) . . . . ? C43 Y2 N4 C68B -111.8(11) . . . . ? C44 Y2 N4 C68B -38.0(11) . . . . ? C6 Y2 N4 C68B 46.4(11) . . . . ? C39 Y2 N4 C68B 135.3(11) . . . . ? C42 Y2 N4 C68B -169.0(12) . . . . ? C40 Y2 N4 C68B 136.6(11) . . . . ? C41 Y2 N4 C68B 167.8(11) . . . . ? Li2 Y2 N4 C68B -160.0(11) . . . . ? Si2 Y2 N4 C68B -74.7(11) . . . . ? Y1 Y2 N4 C68B 7.0(11) . . . . ? N3 Y2 N4 C68A -165.5(2) . . . . ? C43 Y2 N4 C68A -77.2(3) . . . . ? C44 Y2 N4 C68A -3.4(3) . . . . ? C6 Y2 N4 C68A 81.0(3) . . . . ? C39 Y2 N4 C68A 169.9(2) . . . . ? C42 Y2 N4 C68A -134.4(4) . . . . ? C40 Y2 N4 C68A 171.2(3) . . . . ? C41 Y2 N4 C68A -157.6(3) . . . . ? Li2 Y2 N4 C68A -125.4(3) . . . . ? Si2 Y2 N4 C68A -40.1(3) . . . . ? Y1 Y2 N4 C68A 41.6(3) . . . . ? C39 C40 C41 C42 -115.5(3) . . . . ? C54 C40 C41 C42 76.3(4) . . . . ? Y2 C40 C41 C42 -55.0(3) . . . . ? C39 C40 C41 C62 71.8(3) . . . . ? C54 C40 C41 C62 -96.4(3) . . . . ? Y2 C40 C41 C62 132.3(2) . . . . ? C39 C40 C41 Li2 -1.0(3) . . . . ? C54 C40 C41 Li2 -169.2(2) . . . . ? Y2 C40 C41 Li2 59.44(13) . . . . ? C39 C40 C41 Y2 -60.5(2) . . . . ? C54 C40 C41 Y2 131.3(3) . . . . ? N4 Y2 C41 C42 23.82(17) . . . . ? N3 Y2 C41 C42 -164.03(19) . . . . ? C43 Y2 C41 C42 -78.05(18) . . . . ? C44 Y2 C41 C42 -18.9(2) . . . . ? C6 Y2 C41 C42 142.7(2) . . . . ? C39 Y2 C41 C42 162.3(2) . . . . ? C40 Y2 C41 C42 133.3(2) . . . . ? Li2 Y2 C41 C42 -115.4(2) . . . . ? Si2 Y2 C41 C42 -58.51(18) . . . . ? Y1 Y2 C41 C42 66.8(2) . . . . ? N4 Y2 C41 C62 140.8(4) . . . . ? N3 Y2 C41 C62 -47.1(3) . . . . ? C43 Y2 C41 C62 38.9(4) . . . . ? C44 Y2 C41 C62 98.1(4) . . . . ? C6 Y2 C41 C62 -100.3(4) . . . . ? C39 Y2 C41 C62 -80.7(4) . . . . ? C42 Y2 C41 C62 117.0(4) . . . . ? C40 Y2 C41 C62 -109.7(4) . . . . ? Li2 Y2 C41 C62 1.6(3) . . . . ? Si2 Y2 C41 C62 58.5(4) . . . . ? Y1 Y2 C41 C62 -176.2(3) . . . . ? N4 Y2 C41 C40 -109.46(19) . . . . ? N3 Y2 C41 C40 62.69(16) . . . . ? C43 Y2 C41 C40 148.68(17) . . . . ? C44 Y2 C41 C40 -152.20(19) . . . . ? C6 Y2 C41 C40 9.4(2) . . . . ? C39 Y2 C41 C40 29.04(15) . . . . ? C42 Y2 C41 C40 -133.3(2) . . . . ? Li2 Y2 C41 C40 111.3(2) . . . . ? Si2 Y2 C41 C40 168.22(14) . . . . ? Y1 Y2 C41 C40 -66.5(2) . . . . ? N4 Y2 C41 Li2 139.23(17) . . . . ? N3 Y2 C41 Li2 -48.62(13) . . . . ? C43 Y2 C41 Li2 37.37(14) . . . . ? C44 Y2 C41 Li2 96.49(19) . . . . ? C6 Y2 C41 Li2 -101.87(18) . . . . ? C39 Y2 C41 Li2 -82.26(15) . . . . ? C42 Y2 C41 Li2 115.4(2) . . . . ? C40 Y2 C41 Li2 -111.3(2) . . . . ? Si2 Y2 C41 Li2 56.91(14) . . . . ? Y1 Y2 C41 Li2 -177.76(14) . . . . ? C68B N4 C42 C41 -136.8(5) . . . . ? C68A N4 C42 C41 -173.0(3) . . . . ? Y2 N4 C42 C41 48.2(3) . . . . ? C68B N4 C42 C55 46.6(6) . . . . ? C68A N4 C42 C55 10.4(5) . . . . ? Y2 N4 C42 C55 -128.4(3) . . . . ? C68B N4 C42 Y2 175.0(5) . . . . ? C68A N4 C42 Y2 138.8(3) . . . . ? C62 C41 C42 N4 -171.1(3) . . . . ? C40 C41 C42 N4 16.5(4) . . . . ? Li2 C41 C42 N4 -96.1(3) . . . . ? Y2 C41 C42 N4 -38.2(2) . . . . ? C62 C41 C42 C55 5.6(5) . . . . ? C40 C41 C42 C55 -166.8(3) . . . . ? Li2 C41 C42 C55 80.6(3) . . . . ? Y2 C41 C42 C55 138.5(3) . . . . ? C62 C41 C42 Y2 -132.9(3) . . . . ? C40 C41 C42 Y2 54.7(3) . . . . ? Li2 C41 C42 Y2 -57.85(13) . . . . ? N3 Y2 C42 N4 152.6(2) . . . . ? C43 Y2 C42 N4 -122.7(2) . . . . ? C44 Y2 C42 N4 -54.7(2) . . . . ? C6 Y2 C42 N4 67.7(3) . . . . ? C39 Y2 C42 N4 124.0(2) . . . . ? C40 Y2 C42 N4 111.0(2) . . . . ? C41 Y2 C42 N4 138.3(3) . . . . ? Li2 Y2 C42 N4 -170.5(2) . . . . ? Si2 Y2 C42 N4 -91.6(2) . . . . ? Y1 Y2 C42 N4 -5.4(3) . . . . ? N4 Y2 C42 C41 -138.3(3) . . . . ? N3 Y2 C42 C41 14.32(17) . . . . ? C43 Y2 C42 C41 99.02(17) . . . . ? C44 Y2 C42 C41 166.99(17) . . . . ? C6 Y2 C42 C41 -70.6(3) . . . . ? C39 Y2 C42 C41 -14.32(17) . . . . ? C40 Y2 C42 C41 -27.34(16) . . . . ? Li2 Y2 C42 C41 51.20(18) . . . . ? Si2 Y2 C42 C41 130.07(16) . . . . ? Y1 Y2 C42 C41 -143.72(13) . . . . ? N4 Y2 C42 C55 101.0(4) . . . . ? N3 Y2 C42 C55 -106.4(3) . . . . ? C43 Y2 C42 C55 -21.7(3) . . . . ? C44 Y2 C42 C55 46.3(4) . . . . ? C6 Y2 C42 C55 168.7(3) . . . . ? C39 Y2 C42 C55 -135.0(4) . . . . ? C40 Y2 C42 C55 -148.0(4) . . . . ? C41 Y2 C42 C55 -120.7(4) . . . . ? Li2 Y2 C42 C55 -69.5(3) . . . . ? Si2 Y2 C42 C55 9.4(4) . . . . ? Y1 Y2 C42 C55 95.6(3) . . . . ? C58 C57 C56 C55 -176.7(3) . . . . ? C62 C57 C56 C55 3.1(5) . . . . ? C60 C61 C62 C57 2.2(4) . . . . ? C60 C61 C62 C41 -178.4(3) . . . . ? C60 C61 C62 Li2 -102.5(3) . . . . ? C58 C57 C62 C61 -1.8(4) . . . . ? C56 C57 C62 C61 178.4(3) . . . . ? C58 C57 C62 C41 178.8(3) . . . . ? C56 C57 C62 C41 -1.1(4) . . . . ? C58 C57 C62 Li2 95.4(3) . . . . ? C56 C57 C62 Li2 -84.4(3) . . . . ? C42 C41 C62 C61 177.3(3) . . . . ? C40 C41 C62 C61 -9.9(4) . . . . ? Li2 C41 C62 C61 82.3(3) . . . . ? Y2 C41 C62 C61 80.8(4) . . . . ? C42 C41 C62 C57 -3.3(4) . . . . ? C40 C41 C62 C57 169.5(2) . . . . ? Li2 C41 C62 C57 -98.3(3) . . . . ? Y2 C41 C62 C57 -99.8(4) . . . . ? C42 C41 C62 Li2 95.0(3) . . . . ? C40 C41 C62 Li2 -92.2(2) . . . . ? Y2 C41 C62 Li2 -1.5(3) . . . . ? C57 C56 C55 C42 -0.8(6) . . . . ? N4 C42 C55 C56 173.0(3) . . . . ? C41 C42 C55 C56 -3.6(5) . . . . ? Y2 C42 C55 C56 102.2(5) . . . . ? C62 C57 C58 C59 0.2(4) . . . . ? C56 C57 C58 C59 180.0(3) . . . . ? C57 C58 C59 C60 1.1(5) . . . . ? C58 C59 C60 C61 -0.7(5) . . . . ? C62 C61 C60 C59 -1.0(5) . . . . ? C6 Si1 C5 Li1 -66.0(5) . . . . ? C7 Si1 C5 Li1 51.6(5) . . . . ? C8 Si1 C5 Li1 172.1(5) . . . . ? Y1 Si1 C5 Li1 -54.8(4) . . . . ? C6 Si1 C5 Y1 -11.18(16) . . . . ? C7 Si1 C5 Y1 106.41(19) . . . . ? C8 Si1 C5 Y1 -133.08(19) . . . . ? N2 Y1 C5 Si1 102.91(9) . . . . ? N1 Y1 C5 Si1 -139.24(10) . . . . ? C6 Y1 C5 Si1 8.16(12) . . . . ? C44 Y1 C5 Si1 -56.01(14) . . . . ? C1 Y1 C5 Si1 -155.26(9) . . . . ? C4 Y1 C5 Si1 127.66(10) . . . . ? C2 Y1 C5 Si1 173.04(8) . . . . ? C3 Y1 C5 Si1 156.27(10) . . . . ? Li1 Y1 C5 Si1 -162.14(17) . . . . ? Y2 Y1 C5 Si1 -3.88(11) . . . . ? N2 Y1 C5 Li1 -94.95(13) . . . . ? N1 Y1 C5 Li1 22.90(13) . . . . ? C6 Y1 C5 Li1 170.31(17) . . . . ? C44 Y1 C5 Li1 106.13(16) . . . . ? C1 Y1 C5 Li1 6.89(15) . . . . ? C4 Y1 C5 Li1 -70.20(13) . . . . ? C2 Y1 C5 Li1 -24.82(15) . . . . ? C3 Y1 C5 Li1 -41.58(13) . . . . ? Si1 Y1 C5 Li1 162.14(17) . . . . ? Y2 Y1 C5 Li1 158.27(12) . . . . ? C5 Si1 C6 Y1 10.95(16) . . . . ? C7 Si1 C6 Y1 -106.95(17) . . . . ? C8 Si1 C6 Y1 138.04(15) . . . . ? C5 Si1 C6 Y2 97.3(4) . . . . ? C7 Si1 C6 Y2 -20.6(4) . . . . ? C8 Si1 C6 Y2 -135.7(4) . . . . ? Y1 Si1 C6 Y2 86.3(4) . . . . ? N2 Y1 C6 Si1 -104.34(14) . . . . ? N1 Y1 C6 Si1 51.3(2) . . . . ? C5 Y1 C6 Si1 -8.12(12) . . . . ? C44 Y1 C6 Si1 128.60(18) . . . . ? C1 Y1 C6 Si1 102.3(3) . . . . ? C4 Y1 C6 Si1 -79.50(15) . . . . ? C2 Y1 C6 Si1 -124.2(3) . . . . ? C3 Y1 C6 Si1 -68.7(2) . . . . ? Li1 Y1 C6 Si1 0.3(2) . . . . ? Y2 Y1 C6 Si1 156.6(2) . . . . ? N2 Y1 C6 Y2 99.06(11) . . . . ? N1 Y1 C6 Y2 -105.29(12) . . . . ? C5 Y1 C6 Y2 -164.72(14) . . . . ? C44 Y1 C6 Y2 -27.99(13) . . . . ? C1 Y1 C6 Y2 -54.3(3) . . . . ? C4 Y1 C6 Y2 123.90(9) . . . . ? C2 Y1 C6 Y2 79.2(4) . . . . ? C3 Y1 C6 Y2 134.72(10) . . . . ? Li1 Y1 C6 Y2 -156.32(11) . . . . ? Si1 Y1 C6 Y2 -156.6(2) . . . . ? N4 Y2 C6 Si1 -146.8(3) . . . . ? N3 Y2 C6 Si1 87.9(4) . . . . ? C43 Y2 C6 Si1 6.6(4) . . . . ? C44 Y2 C6 Si1 -57.6(4) . . . . ? C39 Y2 C6 Si1 118.3(4) . . . . ? C42 Y2 C6 Si1 174.1(3) . . . . ? C40 Y2 C6 Si1 139.1(4) . . . . ? C41 Y2 C6 Si1 134.1(3) . . . . ? Li2 Y2 C6 Si1 64.6(4) . . . . ? Si2 Y2 C6 Si1 -26.8(4) . . . . ? Y1 Y2 C6 Si1 -85.9(4) . . . . ? N4 Y2 C6 Y1 -60.94(18) . . . . ? N3 Y2 C6 Y1 173.79(11) . . . . ? C43 Y2 C6 Y1 92.50(13) . . . . ? C44 Y2 C6 Y1 28.26(12) . . . . ? C39 Y2 C6 Y1 -155.77(12) . . . . ? C42 Y2 C6 Y1 -100.0(2) . . . . ? C40 Y2 C6 Y1 -135.04(10) . . . . ? C41 Y2 C6 Y1 -140.01(9) . . . . ? Li2 Y2 C6 Y1 150.49(11) . . . . ? Si2 Y2 C6 Y1 59.12(11) . . . . ? C51 C52 C53 C54 0.3(6) . . . . ? C49 C54 C53 C52 -1.8(5) . . . . ? C40 C54 C53 C52 177.3(3) . . . . ? N4 Y2 C43 Si2 97.70(12) . . . . ? N3 Y2 C43 Si2 -145.31(12) . . . . ? C44 Y2 C43 Si2 5.56(13) . . . . ? C6 Y2 C43 Si2 -63.35(14) . . . . ? C39 Y2 C43 Si2 -160.79(10) . . . . ? C42 Y2 C43 Si2 122.29(13) . . . . ? C40 Y2 C43 Si2 167.24(11) . . . . ? C41 Y2 C43 Si2 150.53(12) . . . . ? Li2 Y2 C43 Si2 -167.94(19) . . . . ? Y1 Y2 C43 Si2 -12.17(13) . . . . ? N4 Y2 C43 Li2 -94.36(15) . . . . ? N3 Y2 C43 Li2 22.63(14) . . . . ? C44 Y2 C43 Li2 173.50(18) . . . . ? C6 Y2 C43 Li2 104.59(15) . . . . ? C39 Y2 C43 Li2 7.15(16) . . . . ? C42 Y2 C43 Li2 -69.77(15) . . . . ? C40 Y2 C43 Li2 -24.82(16) . . . . ? C41 Y2 C43 Li2 -41.53(14) . . . . ? Si2 Y2 C43 Li2 167.94(19) . . . . ? Y1 Y2 C43 Li2 155.77(12) . . . . ? N4 Y2 C44 Si2 -102.25(15) . . . . ? N3 Y2 C44 Si2 50.1(2) . . . . ? C43 Y2 C44 Si2 -5.53(13) . . . . ? C6 Y2 C44 Si2 123.92(18) . . . . ? C39 Y2 C44 Si2 106.8(4) . . . . ? C42 Y2 C44 Si2 -78.61(17) . . . . ? C40 Y2 C44 Si2 -118.2(3) . . . . ? C41 Y2 C44 Si2 -68.9(2) . . . . ? Li2 Y2 C44 Si2 0.1(2) . . . . ? Y1 Y2 C44 Si2 151.8(2) . . . . ? N4 Y2 C44 Y1 105.96(12) . . . . ? N3 Y2 C44 Y1 -101.73(14) . . . . ? C43 Y2 C44 Y1 -157.32(15) . . . . ? C6 Y2 C44 Y1 -27.87(12) . . . . ? C39 Y2 C44 Y1 -45.0(5) . . . . ? C42 Y2 C44 Y1 129.60(10) . . . . ? C40 Y2 C44 Y1 90.0(3) . . . . ? C41 Y2 C44 Y1 139.27(10) . . . . ? Li2 Y2 C44 Y1 -151.73(11) . . . . ? Si2 Y2 C44 Y1 -151.8(2) . . . . ? N2 Y1 C44 Si2 -149.2(3) . . . . ? N1 Y1 C44 Si2 86.5(3) . . . . ? C5 Y1 C44 Si2 4.2(4) . . . . ? C6 Y1 C44 Si2 -56.0(3) . . . . ? C1 Y1 C44 Si2 116.7(4) . . . . ? C4 Y1 C44 Si2 177.3(2) . . . . ? C2 Y1 C44 Si2 139.1(3) . . . . ? C3 Y1 C44 Si2 138.1(3) . . . . ? Li1 Y1 C44 Si2 67.1(4) . . . . ? Si1 Y1 C44 Si2 -26.8(4) . . . . ? Y2 Y1 C44 Si2 -84.0(3) . . . . ? N2 Y1 C44 Y2 -65.12(15) . . . . ? N1 Y1 C44 Y2 170.52(12) . . . . ? C5 Y1 C44 Y2 88.20(15) . . . . ? C6 Y1 C44 Y2 28.05(12) . . . . ? C1 Y1 C44 Y2 -159.21(13) . . . . ? C4 Y1 C44 Y2 -98.61(15) . . . . ? C2 Y1 C44 Y2 -136.86(10) . . . . ? C3 Y1 C44 Y2 -137.88(8) . . . . ? Li1 Y1 C44 Y2 151.11(11) . . . . ? Si1 Y1 C44 Y2 57.23(12) . . . . ? C4 N2 C30 C31 64.3(3) . . . . ? Y1 N2 C30 C31 -166.31(19) . . . . ? C4 N2 C30 C34 -177.8(3) . . . . ? Y1 N2 C30 C34 -48.5(4) . . . . ? N2 C30 C34 C33 -151.2(3) . . . . ? C31 C30 C34 C33 -28.4(4) . . . . ? C30 C34 C33 C32A 44.0(4) . . . . ? C30 C34 C33 C32B 15.5(5) . . . . ? N2 C30 C31 C32B 156.0(4) . . . . ? C34 C30 C31 C32B 33.2(5) . . . . ? N2 C30 C31 C32A 122.5(4) . . . . ? C34 C30 C31 C32A -0.3(5) . . . . ? C73 O2 Li2 N3 7.2(6) . . . . ? C76 O2 Li2 N3 -175.2(3) . . . . ? C73 O2 Li2 C43 137.6(3) . . . . ? C76 O2 Li2 C43 -44.8(3) . . . . ? C73 O2 Li2 C62 -96.8(3) . . . . ? C76 O2 Li2 C62 80.8(3) . . . . ? C73 O2 Li2 C41 -107.6(4) . . . . ? C76 O2 Li2 C41 70.0(4) . . . . ? C73 O2 Li2 Y2 131.7(6) . . . . ? C76 O2 Li2 Y2 -50.7(7) . . . . ? C39 N3 Li2 O2 -117.0(4) . . . . ? C63 N3 Li2 O2 34.2(4) . . . . ? Y2 N3 Li2 O2 159.9(4) . . . . ? C39 N3 Li2 C43 111.3(2) . . . . ? C63 N3 Li2 C43 -97.5(2) . . . . ? Y2 N3 Li2 C43 28.18(16) . . . . ? C39 N3 Li2 C62 -9.7(3) . . . . ? C63 N3 Li2 C62 141.48(19) . . . . ? Y2 N3 Li2 C62 -92.79(14) . . . . ? C39 N3 Li2 C41 17.0(2) . . . . ? C63 N3 Li2 C41 168.20(19) . . . . ? Y2 N3 Li2 C41 -66.08(10) . . . . ? C39 N3 Li2 Y2 83.1(2) . . . . ? C63 N3 Li2 Y2 -125.72(19) . . . . ? Si2 C43 Li2 O2 -134.5(6) . . . . ? Y2 C43 Li2 O2 -177.6(2) . . . . ? Si2 C43 Li2 N3 15.5(8) . . . . ? Y2 C43 Li2 N3 -27.65(16) . . . . ? Si2 C43 Li2 C62 113.1(7) . . . . ? Y2 C43 Li2 C62 70.0(2) . . . . ? Si2 C43 Li2 C41 89.4(7) . . . . ? Y2 C43 Li2 C41 46.21(13) . . . . ? Si2 C43 Li2 Y2 43.2(7) . . . . ? C61 C62 Li2 O2 71.3(3) . . . . ? C57 C62 Li2 O2 -47.2(3) . . . . ? C41 C62 Li2 O2 -164.5(3) . . . . ? C61 C62 Li2 N3 -70.0(2) . . . . ? C57 C62 Li2 N3 171.5(2) . . . . ? C41 C62 Li2 N3 54.3(2) . . . . ? C61 C62 Li2 C43 -173.3(3) . . . . ? C57 C62 Li2 C43 68.2(3) . . . . ? C41 C62 Li2 C43 -49.1(3) . . . . ? C61 C62 Li2 C41 -124.3(3) . . . . ? C57 C62 Li2 C41 117.3(3) . . . . ? C61 C62 Li2 Y2 -123.2(2) . . . . ? C57 C62 Li2 Y2 118.3(2) . . . . ? C41 C62 Li2 Y2 1.0(2) . . . . ? C42 C41 Li2 O2 -98.0(3) . . . . ? C62 C41 Li2 O2 20.4(4) . . . . ? C40 C41 Li2 O2 134.8(3) . . . . ? Y2 C41 Li2 O2 -160.8(3) . . . . ? C42 C41 Li2 N3 119.8(2) . . . . ? C62 C41 Li2 N3 -121.8(3) . . . . ? C40 C41 Li2 N3 -7.4(2) . . . . ? Y2 C41 Li2 N3 56.99(11) . . . . ? C42 C41 Li2 C43 20.4(2) . . . . ? C62 C41 Li2 C43 138.8(3) . . . . ? C40 C41 Li2 C43 -106.8(2) . . . . ? Y2 C41 Li2 C43 -42.37(12) . . . . ? C42 C41 Li2 C62 -118.4(3) . . . . ? C40 C41 Li2 C62 114.4(3) . . . . ? Y2 C41 Li2 C62 178.8(3) . . . . ? C42 C41 Li2 Y2 62.80(18) . . . . ? C62 C41 Li2 Y2 -178.8(3) . . . . ? C40 C41 Li2 Y2 -64.39(16) . . . . ? N4 Y2 Li2 O2 99.6(7) . . . . ? N3 Y2 Li2 O2 -138.5(7) . . . . ? C43 Y2 Li2 O2 6.9(6) . . . . ? C44 Y2 Li2 O2 -0.4(7) . . . . ? C6 Y2 Li2 O2 -102.6(7) . . . . ? C39 Y2 Li2 O2 -165.7(7) . . . . ? C42 Y2 Li2 O2 104.3(7) . . . . ? C40 Y2 Li2 O2 162.4(7) . . . . ? C41 Y2 Li2 O2 131.8(7) . . . . ? Si2 Y2 Li2 O2 -0.3(6) . . . . ? Y1 Y2 Li2 O2 -50.6(8) . . . . ? N4 Y2 Li2 N3 -121.89(14) . . . . ? C43 Y2 Li2 N3 145.4(2) . . . . ? C44 Y2 Li2 N3 138.10(16) . . . . ? C6 Y2 Li2 N3 35.83(19) . . . . ? C39 Y2 Li2 N3 -27.24(13) . . . . ? C42 Y2 Li2 N3 -117.20(16) . . . . ? C40 Y2 Li2 N3 -59.12(14) . . . . ? C41 Y2 Li2 N3 -89.71(16) . . . . ? Si2 Y2 Li2 N3 138.14(13) . . . . ? Y1 Y2 Li2 N3 87.9(2) . . . . ? N4 Y2 Li2 C43 92.75(14) . . . . ? N3 Y2 Li2 C43 -145.4(2) . . . . ? C44 Y2 Li2 C43 -7.3(2) . . . . ? C6 Y2 Li2 C43 -109.53(16) . . . . ? C39 Y2 Li2 C43 -172.60(17) . . . . ? C42 Y2 Li2 C43 97.44(16) . . . . ? C40 Y2 Li2 C43 155.52(16) . . . . ? C41 Y2 Li2 C43 124.93(18) . . . . ? Si2 Y2 Li2 C43 -7.22(12) . . . . ? Y1 Y2 Li2 C43 -57.5(3) . . . . ? N4 Y2 Li2 C62 -32.80(17) . . . . ? N3 Y2 Li2 C62 89.09(19) . . . . ? C43 Y2 Li2 C62 -125.5(2) . . . . ? C44 Y2 Li2 C62 -132.80(17) . . . . ? C6 Y2 Li2 C62 124.92(16) . . . . ? C39 Y2 Li2 C62 61.85(15) . . . . ? C42 Y2 Li2 C62 -28.11(15) . . . . ? C40 Y2 Li2 C62 29.97(14) . . . . ? C41 Y2 Li2 C62 -0.62(13) . . . . ? Si2 Y2 Li2 C62 -132.77(15) . . . . ? Y1 Y2 Li2 C62 177.00(12) . . . . ? N4 Y2 Li2 C41 -32.18(14) . . . . ? N3 Y2 Li2 C41 89.71(17) . . . . ? C43 Y2 Li2 C41 -124.93(18) . . . . ? C44 Y2 Li2 C41 -132.18(16) . . . . ? C6 Y2 Li2 C41 125.54(14) . . . . ? C39 Y2 Li2 C41 62.47(13) . . . . ? C42 Y2 Li2 C41 -27.49(12) . . . . ? C40 Y2 Li2 C41 30.59(12) . . . . ? Si2 Y2 Li2 C41 -132.15(11) . . . . ? Y1 Y2 Li2 C41 177.62(15) . . . . ? C38 O1 C35 C36 18.2(3) . . . . ? Li1 O1 C35 C36 -159.1(2) . . . . ? C35 O1 C38 C37 0.5(3) . . . . ? Li1 O1 C38 C37 177.3(3) . . . . ? O1 C35 C36 C37 -29.6(3) . . . . ? C38 O1 Li1 N1 12.0(5) . . . . ? C35 O1 Li1 N1 -171.4(3) . . . . ? C38 O1 Li1 C5 142.0(2) . . . . ? C35 O1 Li1 C5 -41.4(3) . . . . ? C38 O1 Li1 C24 -92.3(3) . . . . ? C35 O1 Li1 C24 84.3(2) . . . . ? C38 O1 Li1 C3 -99.3(3) . . . . ? C35 O1 Li1 C3 77.3(3) . . . . ? C38 O1 Li1 Y1 128.4(7) . . . . ? C35 O1 Li1 Y1 -55.0(8) . . . . ? C1 N1 Li1 O1 -115.2(3) . . . . ? C25 N1 Li1 O1 34.8(4) . . . . ? Y1 N1 Li1 O1 161.1(3) . . . . ? C1 N1 Li1 C5 111.8(2) . . . . ? C25 N1 Li1 C5 -98.3(2) . . . . ? Y1 N1 Li1 C5 28.02(15) . . . . ? C1 N1 Li1 C24 -7.8(3) . . . . ? C25 N1 Li1 C24 142.16(17) . . . . ? Y1 N1 Li1 C24 -91.57(12) . . . . ? C1 N1 Li1 C3 18.0(2) . . . . ? C25 N1 Li1 C3 168.02(17) . . . . ? Y1 N1 Li1 C3 -65.71(9) . . . . ? C1 N1 Li1 Y1 83.7(2) . . . . ? C25 N1 Li1 Y1 -126.27(17) . . . . ? Si1 C5 Li1 O1 -118.4(4) . . . . ? Y1 C5 Li1 O1 -175.2(2) . . . . ? Si1 C5 Li1 N1 29.2(6) . . . . ? Y1 C5 Li1 N1 -27.59(15) . . . . ? Si1 C5 Li1 C24 127.2(4) . . . . ? Y1 C5 Li1 C24 70.43(18) . . . . ? Si1 C5 Li1 C3 102.9(5) . . . . ? Y1 C5 Li1 C3 46.17(11) . . . . ? Si1 C5 Li1 Y1 56.7(5) . . . . ? C19 C24 Li1 O1 -51.2(2) . . . . ? C23 C24 Li1 O1 67.7(2) . . . . ? C3 C24 Li1 O1 -170.0(2) . . . . ? C19 C24 Li1 N1 170.86(19) . . . . ? C23 C24 Li1 N1 -70.31(19) . . . . ? C3 C24 Li1 N1 52.00(18) . . . . ? C19 C24 Li1 C5 68.4(2) . . . . ? C23 C24 Li1 C5 -172.8(2) . . . . ? C3 C24 Li1 C5 -50.5(2) . . . . ? C19 C24 Li1 C3 118.9(2) . . . . ? C23 C24 Li1 C3 -122.3(2) . . . . ? C19 C24 Li1 Y1 118.01(16) . . . . ? C23 C24 Li1 Y1 -123.16(16) . . . . ? C3 C24 Li1 Y1 -0.85(14) . . . . ? C4 C3 Li1 O1 -103.6(3) . . . . ? C24 C3 Li1 O1 13.2(3) . . . . ? C2 C3 Li1 O1 129.3(3) . . . . ? Y1 C3 Li1 O1 -165.8(3) . . . . ? C4 C3 Li1 N1 118.61(18) . . . . ? C24 C3 Li1 N1 -124.56(18) . . . . ? C2 C3 Li1 N1 -8.47(17) . . . . ? Y1 C3 Li1 N1 56.41(10) . . . . ? C4 C3 Li1 C5 20.2(2) . . . . ? C24 C3 Li1 C5 137.06(19) . . . . ? C2 C3 Li1 C5 -106.85(18) . . . . ? Y1 C3 Li1 C5 -41.96(11) . . . . ? C4 C3 Li1 C24 -116.8(2) . . . . ? C2 C3 Li1 C24 116.1(2) . . . . ? Y1 C3 Li1 C24 -179.03(16) . . . . ? C4 C3 Li1 Y1 62.20(14) . . . . ? C24 C3 Li1 Y1 179.03(16) . . . . ? C2 C3 Li1 Y1 -64.88(13) . . . . ? N2 Y1 Li1 O1 108.6(7) . . . . ? N1 Y1 Li1 O1 -129.1(8) . . . . ? C5 Y1 Li1 O1 16.0(7) . . . . ? C6 Y1 Li1 O1 5.2(8) . . . . ? C44 Y1 Li1 O1 -99.7(7) . . . . ? C1 Y1 Li1 O1 -156.9(8) . . . . ? C4 Y1 Li1 O1 112.6(8) . . . . ? C2 Y1 Li1 O1 171.5(8) . . . . ? C3 Y1 Li1 O1 140.6(8) . . . . ? Si1 Y1 Li1 O1 5.4(7) . . . . ? Y2 Y1 Li1 O1 -40.5(9) . . . . ? N2 Y1 Li1 N1 -122.29(12) . . . . ? C5 Y1 Li1 N1 145.0(2) . . . . ? C6 Y1 Li1 N1 134.26(15) . . . . ? C44 Y1 Li1 N1 29.4(2) . . . . ? C1 Y1 Li1 N1 -27.85(11) . . . . ? C4 Y1 Li1 N1 -118.36(14) . . . . ? C2 Y1 Li1 N1 -59.38(12) . . . . ? C3 Y1 Li1 N1 -90.30(14) . . . . ? Si1 Y1 Li1 N1 134.43(12) . . . . ? Y2 Y1 Li1 N1 88.6(2) . . . . ? N2 Y1 Li1 C5 92.66(12) . . . . ? N1 Y1 Li1 C5 -145.04(19) . . . . ? C6 Y1 Li1 C5 -10.78(18) . . . . ? C44 Y1 Li1 C5 -115.69(15) . . . . ? C1 Y1 Li1 C5 -172.90(15) . . . . ? C4 Y1 Li1 C5 96.60(13) . . . . ? C2 Y1 Li1 C5 155.57(14) . . . . ? C3 Y1 Li1 C5 124.66(15) . . . . ? Si1 Y1 Li1 C5 -10.61(10) . . . . ? Y2 Y1 Li1 C5 -56.5(2) . . . . ? N2 Y1 Li1 C24 -31.48(13) . . . . ? N1 Y1 Li1 C24 90.82(16) . . . . ? C5 Y1 Li1 C24 -124.14(18) . . . . ? C6 Y1 Li1 C24 -134.92(14) . . . . ? C44 Y1 Li1 C24 120.17(15) . . . . ? C1 Y1 Li1 C24 62.96(12) . . . . ? C4 Y1 Li1 C24 -27.54(10) . . . . ? C2 Y1 Li1 C24 31.43(10) . . . . ? C3 Y1 Li1 C24 0.52(9) . . . . ? Si1 Y1 Li1 C24 -134.75(11) . . . . ? Y2 Y1 Li1 C24 179.38(10) . . . . ? N2 Y1 Li1 C3 -31.99(10) . . . . ? N1 Y1 Li1 C3 90.30(14) . . . . ? C5 Y1 Li1 C3 -124.66(15) . . . . ? C6 Y1 Li1 C3 -135.44(13) . . . . ? C44 Y1 Li1 C3 119.66(14) . . . . ? C1 Y1 Li1 C3 62.45(10) . . . . ? C4 Y1 Li1 C3 -28.06(9) . . . . ? C2 Y1 Li1 C3 30.92(9) . . . . ? Si1 Y1 Li1 C3 -135.27(9) . . . . ? Y2 Y1 Li1 C3 178.86(14) . . . . ? C35 C36 C37 C38 29.8(4) . . . . ? O1 C38 C37 C36 -19.2(4) . . . . ? C32A C31 C32B C33 62.7(8) . . . . ? C30 C31 C32B C33 -22.5(6) . . . . ? C34 C33 C32B C31 4.0(6) . . . . ? C32A C33 C32B C31 -68.4(8) . . . . ? C32B C31 C32A C33 -76.5(9) . . . . ? C30 C31 C32A C33 28.6(6) . . . . ? C34 C33 C32A C31 -45.3(6) . . . . ? C32B C33 C32A C31 69.0(7) . . . . ? Li2 C43 Si2 C44 -49.7(7) . . . . ? Y2 C43 Si2 C44 -7.75(18) . . . . ? Li2 C43 Si2 C46 -173.3(7) . . . . ? Y2 C43 Si2 C46 -131.4(3) . . . . ? Li2 C43 Si2 C45 64.6(7) . . . . ? Y2 C43 Si2 C45 106.5(2) . . . . ? Li2 C43 Si2 Y2 -41.9(6) . . . . ? Y2 C44 Si2 C43 7.61(18) . . . . ? Y1 C44 Si2 C43 92.2(4) . . . . ? Y2 C44 Si2 C46 133.3(3) . . . . ? Y1 C44 Si2 C46 -142.2(4) . . . . ? Y2 C44 Si2 C45 -108.1(2) . . . . ? Y1 C44 Si2 C45 -23.6(4) . . . . ? Y1 C44 Si2 Y2 84.5(3) . . . . ? N4 Y2 Si2 C43 -88.42(13) . . . . ? N3 Y2 Si2 C43 38.67(13) . . . . ? C44 Y2 Si2 C43 -171.1(2) . . . . ? C6 Y2 Si2 C43 130.91(14) . . . . ? C39 Y2 Si2 C43 32.17(17) . . . . ? C42 Y2 Si2 C43 -58.53(14) . . . . ? C40 Y2 Si2 C43 -22.60(18) . . . . ? C41 Y2 Si2 C43 -33.94(14) . . . . ? Li2 Y2 Si2 C43 8.94(14) . . . . ? Y1 Y2 Si2 C43 168.83(12) . . . . ? N4 Y2 Si2 C44 82.69(18) . . . . ? N3 Y2 Si2 C44 -150.22(18) . . . . ? C43 Y2 Si2 C44 171.1(2) . . . . ? C6 Y2 Si2 C44 -58.0(2) . . . . ? C39 Y2 Si2 C44 -156.7(2) . . . . ? C42 Y2 Si2 C44 112.59(18) . . . . ? C40 Y2 Si2 C44 148.5(2) . . . . ? C41 Y2 Si2 C44 137.17(19) . . . . ? Li2 Y2 Si2 C44 -179.95(19) . . . . ? Y1 Y2 Si2 C44 -20.05(17) . . . . ? N4 Y2 Si2 C46 -0.8(2) . . . . ? N3 Y2 Si2 C46 126.3(2) . . . . ? C43 Y2 Si2 C46 87.6(2) . . . . ? C44 Y2 Si2 C46 -83.5(3) . . . . ? C6 Y2 Si2 C46 -141.5(2) . . . . ? C39 Y2 Si2 C46 119.8(2) . . . . ? C42 Y2 Si2 C46 29.1(2) . . . . ? C40 Y2 Si2 C46 65.0(2) . . . . ? C41 Y2 Si2 C46 53.7(2) . . . . ? Li2 Y2 Si2 C46 96.6(2) . . . . ? Y1 Y2 Si2 C46 -103.5(2) . . . . ? N4 Y2 Si2 C45 175.92(16) . . . . ? N3 Y2 Si2 C45 -56.99(16) . . . . ? C43 Y2 Si2 C45 -95.66(19) . . . . ? C44 Y2 Si2 C45 93.2(2) . . . . ? C6 Y2 Si2 C45 35.25(17) . . . . ? C39 Y2 Si2 C45 -63.48(19) . . . . ? C42 Y2 Si2 C45 -154.18(16) . . . . ? C40 Y2 Si2 C45 -118.3(2) . . . . ? C41 Y2 Si2 C45 -129.60(17) . . . . ? Li2 Y2 Si2 C45 -86.72(17) . . . . ? Y1 Y2 Si2 C45 73.18(15) . . . . ? C82 C81 C80 C79 0.0(5) . . . . ? C80 C81 C82 C77 0.2(4) . . . . ? C81 C82 C77 C78 -0.5(4) . . . . ? C79 C78 C77 C82 0.5(4) . . . . ? C77 C78 C79 C80 -0.4(5) . . . . ? C81 C80 C79 C78 0.1(5) . . . . ? C88 C83 C84 C85 -2.8(9) . . . . ? C83 C84 C85 C86 -3.1(9) . . . . ? C84 C85 C86 C87 9.2(10) . . . . ? C85 C86 C87 C88 -9.5(12) . . . . ? C84 C83 C88 C87 2.7(9) . . . . ? C86 C87 C88 C83 2.8(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.686 _refine_diff_density_min -0.528 _refine_diff_density_rms 0.071