# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email MARCUS@AURUM.CHEM.WITS.AC.ZA _publ_contact_author_name 'Dr Marcus Layh' _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name M.Layh M.A.Fernandes M.Lappert B.Omondi data_ml1_s _database_code_CSD 199140 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H65 Li2 N7 Si2' _chemical_formula_sum 'C40 H65 Li2 N7 Si2' _chemical_formula_weight 714.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4532(17) _cell_length_b 12.4730(17) _cell_length_c 16.775(2) _cell_angle_alpha 88.096(3) _cell_angle_beta 80.581(3) _cell_angle_gamma 61.552(2) _cell_volume 2257.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Irregular _exptl_crystal_colour 'light brown' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.051 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 0.112 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9566 _exptl_absorpt_correction_T_max 0.9726 _exptl_absorpt_process_details 'Sheldrick, G. M. (1996). SADABS. University of Gottingen, Germany.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 15741 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0721 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 28.30 _reflns_number_total 10885 _reflns_number_gt 5878 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1495P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10885 _refine_ls_number_parameters 498 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1473 _refine_ls_R_factor_gt 0.0834 _refine_ls_wR_factor_ref 0.2775 _refine_ls_wR_factor_gt 0.2412 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.15195(9) 0.13847(8) 0.91036(6) 0.0406(3) Uani 1 1 d . . . Si2 Si -0.00832(10) 0.35836(10) 0.63658(7) 0.0544(3) Uani 1 1 d . . . N1 N 0.3527(2) 0.2719(2) 0.83468(15) 0.0330(6) Uani 1 1 d . A . N2 N 0.3957(2) 0.3044(2) 0.68255(14) 0.0304(5) Uani 1 1 d . A . N3 N 0.1483(2) 0.2426(2) 0.63396(15) 0.0353(6) Uani 1 1 d . A . N30 N 0.5687(3) -0.0091(3) 0.7306(2) 0.0521(8) Uani 1 1 d . . . N31 N 0.7095(3) 0.1139(3) 0.7500(2) 0.0681(10) Uani 1 1 d . . . N40 N 0.1976(3) 0.5933(2) 0.76098(19) 0.0467(7) Uani 1 1 d . . . N41 N 0.4185(3) 0.5349(3) 0.8242(2) 0.0548(8) Uani 1 1 d . . . C1 C 0.1979(3) 0.2031(3) 0.81879(18) 0.0353(7) Uani 1 1 d . A . H1 H 0.1537 0.2044 0.7774 0.042 Uiso 1 1 calc R . . C2 C 0.2772(3) 0.2502(2) 0.79231(17) 0.0304(6) Uani 1 1 d . . . C3 C 0.3006(3) 0.2737(3) 0.70462(17) 0.0303(6) Uani 1 1 d . A . C4 C 0.2465(3) 0.2714(3) 0.63818(18) 0.0316(7) Uani 1 1 d . . . C5 C 0.3099(3) 0.3028(3) 0.57055(18) 0.0333(7) Uani 1 1 d . A . C6 C 0.3994(3) 0.3226(3) 0.60050(18) 0.0339(7) Uani 1 1 d . . . C7 C 0.4733(3) 0.3618(3) 0.5483(2) 0.0433(8) Uani 1 1 d . A . H7 H 0.5307 0.3767 0.5681 0.041(9) Uiso 1 1 d R . . C8 C 0.4588(4) 0.3772(3) 0.4692(2) 0.0495(9) Uani 1 1 d . . . H8 H 0.5081 0.4024 0.4347 0.058(11) Uiso 1 1 d R A . C9 C 0.3734(4) 0.3537(3) 0.4382(2) 0.0492(9) Uani 1 1 d . A . H9 H 0.3652 0.3640 0.3840 0.070(13) Uiso 1 1 d R . . C10 C 0.2987(3) 0.3166(3) 0.48819(19) 0.0411(8) Uani 1 1 d . . . H10 H 0.2413 0.3017 0.4684 0.041(9) Uiso 1 1 d R A . C11 C 0.3261(3) 0.2916(3) 0.91853(18) 0.0338(7) Uani 1 1 d . . . C12 C 0.4253(3) 0.2443(3) 0.9623(2) 0.0436(8) Uani 1 1 d . A . H12 H 0.5045 0.1935 0.9346 0.029(8) Uiso 1 1 d R . . C13 C 0.4057(4) 0.2734(4) 1.0446(2) 0.0536(10) Uani 1 1 d . . . H13 H 0.4729 0.2412 1.0719 0.054(11) Uiso 1 1 d R A . C14 C 0.2885(4) 0.3490(4) 1.0864(2) 0.0554(10) Uani 1 1 d . A . H14 H 0.2765 0.3676 1.1414 0.049(10) Uiso 1 1 d R . . C15 C 0.1903(4) 0.3957(3) 1.0448(2) 0.0471(9) Uani 1 1 d . . . H15 H 0.1110 0.4465 1.0725 0.050(10) Uiso 1 1 d R A . C16 C 0.2066(3) 0.3674(3) 0.96241(19) 0.0378(7) Uani 1 1 d . A . H16 H 0.1395 0.3997 0.9351 0.052(11) Uiso 1 1 d R . . C17 C 0.1817(2) 0.1135(3) 0.6042(2) 0.0370(8) Uani 1 1 d . . . C18 C 0.2907(4) 0.0468(3) 0.5582(2) 0.0525(9) Uani 1 1 d . A . H18 H 0.3422 0.0789 0.5363 0.073(13) Uiso 1 1 d R . . C19 C 0.3203(4) -0.0697(4) 0.5382(3) 0.0603(11) Uani 1 1 d . . . H19 H 0.3930 -0.1177 0.5027 0.074(13) Uiso 1 1 d R A . C20 C 0.2433(4) -0.1193(4) 0.5688(3) 0.0656(12) Uani 1 1 d . A . H20 H 0.2646 -0.1994 0.5552 0.086(15) Uiso 1 1 d R . . C21 C 0.1355(4) -0.0455(4) 0.6227(3) 0.0671(12) Uani 1 1 d . . . H21 H 0.0841 -0.0777 0.6446 0.071(13) Uiso 1 1 d R A . C22 C 0.1056(4) 0.0692(4) 0.6444(2) 0.0554(10) Uani 1 1 d . A . H22 H 0.0329 0.1173 0.6799 0.052(10) Uiso 1 1 d R . . C23 C 0.2586(4) 0.0733(4) 0.9866(2) 0.0591(11) Uani 1 1 d . . . H23A H 0.3437 0.0234 0.9586 0.089 Uiso 1 1 calc R . . H23B H 0.2336 0.0226 1.0225 0.089 Uiso 1 1 calc R . . H23C H 0.2541 0.1400 1.0187 0.089 Uiso 1 1 calc R . . C25 C -0.0049(4) 0.2455(4) 0.9670(3) 0.0659(12) Uani 1 1 d . . . H25A H -0.0010 0.3117 0.9941 0.099 Uiso 1 1 calc R . . H25B H -0.0321 0.2012 1.0074 0.099 Uiso 1 1 calc R . . H25C H -0.0638 0.2798 0.9291 0.099 Uiso 1 1 calc R . . C24 C 0.1369(5) 0.0078(4) 0.8715(3) 0.0642(12) Uani 1 1 d . . . H24A H 0.0753 0.0380 0.8353 0.096 Uiso 1 1 calc R . . H24B H 0.1105 -0.0302 0.9171 0.096 Uiso 1 1 calc R . . H24C H 0.2172 -0.0527 0.8417 0.096 Uiso 1 1 calc R . . C26 C -0.1101(5) 0.3814(5) 0.7370(3) 0.0777(14) Uani 1 1 d . . . H26A H -0.1272 0.3125 0.7452 0.117 Uiso 1 1 calc R . . H26B H -0.1883 0.4573 0.7380 0.117 Uiso 1 1 calc R . . H26C H -0.0682 0.3866 0.7801 0.117 Uiso 1 1 calc R . . C28 C -0.0150(4) 0.5061(4) 0.6169(3) 0.0751(13) Uani 1 1 d . . . H28A H 0.0294 0.5224 0.6540 0.113 Uiso 1 1 calc R . . H28B H -0.1017 0.5704 0.6252 0.113 Uiso 1 1 calc R . . H28C H 0.0237 0.5050 0.5609 0.113 Uiso 1 1 calc R . . C27 C -0.0739(4) 0.3193(4) 0.5559(3) 0.0740(13) Uani 1 1 d . . . H27A H -0.0156 0.2980 0.5047 0.111 Uiso 1 1 calc R . . H27B H -0.1529 0.3898 0.5490 0.111 Uiso 1 1 calc R . . H27C H -0.0874 0.2497 0.5717 0.111 Uiso 1 1 calc R . . C30 C 0.7024(4) -0.0666(4) 0.7024(3) 0.0844(16) Uani 1 1 d . . . H30A H 0.7382 -0.1560 0.7070 0.101 Uiso 1 1 calc R . . H30B H 0.7179 -0.0510 0.6445 0.101 Uiso 1 1 calc R . . C31 C 0.7644(4) -0.0223(5) 0.7475(4) 0.0890(17) Uani 1 1 d . . . H31A H 0.8529 -0.0592 0.7226 0.107 Uiso 1 1 calc R . . H31B H 0.7600 -0.0492 0.8035 0.107 Uiso 1 1 calc R . . C32 C 0.5083(5) -0.0277(4) 0.6683(3) 0.0760(14) Uani 1 1 d . . . H32A H 0.5443 -0.1153 0.6551 0.114 Uiso 1 1 calc R . . H32B H 0.5207 0.0134 0.6197 0.114 Uiso 1 1 calc R . . H32C H 0.4194 0.0064 0.6886 0.114 Uiso 1 1 calc R . . C33 C 0.5372(5) -0.0581(4) 0.8055(3) 0.0797(14) Uani 1 1 d . . . H33A H 0.5678 -0.1459 0.7968 0.120 Uiso 1 1 calc R . . H33B H 0.4470 -0.0170 0.8221 0.120 Uiso 1 1 calc R . . H33C H 0.5755 -0.0444 0.8479 0.120 Uiso 1 1 calc R . . C34 C 0.7387(4) 0.1622(6) 0.6732(3) 0.0872(16) Uani 1 1 d . . . H34A H 0.7010 0.2513 0.6794 0.131 Uiso 1 1 calc R . . H34B H 0.7059 0.1404 0.6308 0.131 Uiso 1 1 calc R . . H34C H 0.8288 0.1271 0.6580 0.131 Uiso 1 1 calc R . . C35 C 0.7577(5) 0.1482(6) 0.8120(3) 0.0887(16) Uani 1 1 d . . . H35A H 0.7415 0.1140 0.8632 0.133 Uiso 1 1 calc R . . H35B H 0.7170 0.2374 0.8190 0.133 Uiso 1 1 calc R . . H35C H 0.8472 0.1164 0.7957 0.133 Uiso 1 1 calc R . . C40 C 0.2150(4) 0.6892(3) 0.7979(3) 0.0666(15) Uani 0.455(8) 1 d P A 1 H40A H 0.2482 0.7262 0.7542 0.080 Uiso 0.455(8) 1 calc PR A 1 H40B H 0.1331 0.7542 0.8240 0.080 Uiso 0.455(8) 1 calc PR A 1 C41 C 0.2950(9) 0.6479(7) 0.8557(6) 0.053(3) Uani 0.455(8) 1 d P A 1 H41A H 0.2537 0.6280 0.9050 0.064 Uiso 0.455(8) 1 calc PR A 1 H41B H 0.3113 0.7142 0.8708 0.064 Uiso 0.455(8) 1 calc PR A 1 C40B C 0.2150(4) 0.6892(3) 0.7979(3) 0.0666(15) Uani 0.55 1 d P A 2 H40C H 0.1703 0.7668 0.7716 0.080 Uiso 0.545(8) 1 calc PR A 2 H40D H 0.1779 0.7021 0.8559 0.080 Uiso 0.545(8) 1 calc PR A 2 C41B C 0.3393(8) 0.6603(6) 0.7908(5) 0.060(3) Uani 0.545(8) 1 d P A 2 H41C H 0.3449 0.7243 0.8205 0.072 Uiso 0.545(8) 1 calc PR A 2 H41D H 0.3733 0.6598 0.7330 0.072 Uiso 0.545(8) 1 calc PR A 2 C42 C 0.0832(4) 0.5940(4) 0.8026(2) 0.0585(10) Uani 1 1 d . A . H42A H 0.0111 0.6697 0.7922 0.088 Uiso 1 1 calc R . . H42B H 0.0840 0.5891 0.8609 0.088 Uiso 1 1 calc R . . H42C H 0.0787 0.5238 0.7823 0.088 Uiso 1 1 calc R . . C43 C 0.1937(4) 0.6097(3) 0.6744(2) 0.0538(9) Uani 1 1 d . A . H43A H 0.1199 0.6860 0.6671 0.081 Uiso 1 1 calc R . . H43B H 0.1903 0.5410 0.6504 0.081 Uiso 1 1 calc R . . H43C H 0.2681 0.6131 0.6478 0.081 Uiso 1 1 calc R . . C44 C 0.4402(8) 0.5127(7) 0.9042(3) 0.133(3) Uani 1 1 d . A . H44A H 0.5075 0.4294 0.9064 0.200 Uiso 1 1 calc R . . H44B H 0.3648 0.5220 0.9391 0.200 Uiso 1 1 calc R . . H44C H 0.4636 0.5711 0.9228 0.200 Uiso 1 1 calc R . . C45 C 0.5247(7) 0.5314(7) 0.7748(3) 0.120(3) Uani 1 1 d . A . H45A H 0.5999 0.4646 0.7903 0.180 Uiso 1 1 calc R . . H45B H 0.5247 0.6090 0.7821 0.180 Uiso 1 1 calc R . . H45C H 0.5227 0.5182 0.7179 0.180 Uiso 1 1 calc R . . Li1 Li 0.5116(5) 0.1768(5) 0.7546(3) 0.0416(13) Uani 1 1 d . A . Li2 Li 0.3532(5) 0.4229(5) 0.7767(3) 0.0351(11) Uani 1 1 d . A . 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 Si1 0.0522(6) 0.0347(5) 0.0363(5) 0.0032(4) 0.0054(4) -0.0258(4) Si2 0.0390(6) 0.0506(6) 0.0675(7) -0.0061(5) -0.0109(5) -0.0154(5) N1 0.0333(13) 0.0378(14) 0.0311(14) 0.0049(10) -0.0048(10) -0.0200(12) N2 0.0316(13) 0.0312(13) 0.0309(13) 0.0010(10) 0.0006(10) -0.0188(11) N3 0.0328(13) 0.0395(14) 0.0377(15) -0.0030(11) -0.0026(11) -0.0212(12) N30 0.0466(17) 0.0383(16) 0.061(2) 0.0051(14) -0.0063(15) -0.0129(14) N31 0.0381(17) 0.071(2) 0.093(3) 0.012(2) -0.0101(18) -0.0244(17) N40 0.0473(17) 0.0349(15) 0.0583(19) -0.0037(13) -0.0177(14) -0.0169(13) N41 0.0533(19) 0.0498(18) 0.073(2) -0.0027(16) -0.0221(16) -0.0298(16) C1 0.0411(17) 0.0368(16) 0.0318(16) 0.0024(13) 0.0002(13) -0.0238(14) C2 0.0326(15) 0.0254(14) 0.0306(15) 0.0022(11) -0.0004(12) -0.0133(12) C3 0.0334(15) 0.0268(14) 0.0308(16) 0.0005(11) 0.0011(12) -0.0163(12) C4 0.0334(15) 0.0333(15) 0.0313(16) 0.0018(12) -0.0017(12) -0.0196(13) C5 0.0366(16) 0.0319(15) 0.0315(16) 0.0018(12) -0.0019(12) -0.0175(13) C6 0.0392(16) 0.0292(15) 0.0326(16) 0.0008(12) 0.0014(13) -0.0180(13) C7 0.0481(19) 0.0436(18) 0.0411(19) -0.0011(15) 0.0060(15) -0.0283(16) C8 0.065(2) 0.047(2) 0.0374(19) 0.0019(15) 0.0106(17) -0.0338(19) C9 0.064(2) 0.045(2) 0.0331(19) 0.0065(15) -0.0004(16) -0.0249(18) C10 0.0470(19) 0.0416(18) 0.0331(17) 0.0022(14) -0.0064(14) -0.0200(16) C11 0.0410(17) 0.0319(15) 0.0335(17) 0.0057(12) -0.0086(13) -0.0209(14) C12 0.0416(18) 0.0462(19) 0.042(2) 0.0108(15) -0.0115(15) -0.0196(16) C13 0.067(3) 0.059(2) 0.046(2) 0.0134(18) -0.0307(19) -0.034(2) C14 0.081(3) 0.058(2) 0.034(2) 0.0029(17) -0.0143(19) -0.037(2) C15 0.058(2) 0.0411(19) 0.0372(19) -0.0015(15) -0.0006(16) -0.0212(17) C16 0.0418(18) 0.0344(16) 0.0340(17) 0.0030(13) -0.0054(14) -0.0162(14) C17 0.0122(12) 0.0324(15) 0.060(2) 0.0317(14) -0.0047(12) -0.0081(11) C18 0.063(2) 0.052(2) 0.059(2) 0.0120(18) -0.0209(19) -0.038(2) C19 0.054(2) 0.052(2) 0.068(3) -0.0063(19) 0.004(2) -0.0229(19) C20 0.062(3) 0.049(2) 0.088(3) -0.003(2) -0.004(2) -0.031(2) C21 0.054(2) 0.054(2) 0.093(3) 0.009(2) 0.003(2) -0.031(2) C22 0.042(2) 0.061(2) 0.063(3) -0.0056(19) 0.0020(18) -0.0275(19) C23 0.079(3) 0.051(2) 0.049(2) 0.0226(18) -0.012(2) -0.033(2) C25 0.067(3) 0.065(3) 0.059(3) -0.002(2) 0.021(2) -0.036(2) C24 0.089(3) 0.055(2) 0.063(3) 0.0044(19) 0.001(2) -0.050(2) C26 0.079(3) 0.101(4) 0.071(3) 0.002(3) -0.012(2) -0.058(3) C28 0.068(3) 0.070(3) 0.093(4) -0.011(2) -0.036(3) -0.030(2) C27 0.061(3) 0.062(3) 0.103(4) 0.003(2) -0.042(3) -0.024(2) C30 0.046(2) 0.059(3) 0.111(4) -0.017(3) -0.001(3) 0.002(2) C31 0.042(2) 0.074(3) 0.123(5) 0.012(3) -0.013(3) -0.006(2) C32 0.086(3) 0.052(2) 0.084(3) -0.010(2) -0.019(3) -0.026(2) C33 0.087(3) 0.060(3) 0.075(3) 0.020(2) -0.009(3) -0.024(3) C34 0.048(3) 0.125(5) 0.081(4) 0.009(3) -0.005(2) -0.037(3) C35 0.060(3) 0.117(4) 0.095(4) 0.032(3) -0.027(3) -0.044(3) C40 0.069(3) 0.037(2) 0.094(4) -0.010(2) -0.028(2) -0.020(2) C41 0.076(6) 0.040(4) 0.049(6) -0.004(4) -0.020(5) -0.029(4) C40B 0.069(3) 0.037(2) 0.094(4) -0.010(2) -0.028(2) -0.020(2) C41B 0.071(5) 0.041(4) 0.073(6) -0.003(4) -0.003(4) -0.034(4) C42 0.059(2) 0.055(2) 0.055(2) 0.0057(18) -0.0095(19) -0.022(2) C43 0.054(2) 0.049(2) 0.057(2) 0.0004(17) -0.0041(18) -0.0244(18) C44 0.269(10) 0.175(7) 0.057(3) 0.003(4) -0.023(4) -0.189(7) C45 0.168(7) 0.186(7) 0.085(4) -0.009(4) 0.002(4) -0.153(6) Li1 0.037(3) 0.036(3) 0.047(3) 0.006(2) -0.007(2) -0.014(2) Li2 0.037(3) 0.037(3) 0.037(3) 0.002(2) -0.006(2) -0.022(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C1 1.846(3) . ? Si1 C25 1.868(4) . ? Si1 C24 1.875(4) . ? Si1 C23 1.876(4) . ? Si2 N3 1.785(3) . ? Si2 C28 1.827(5) . ? Si2 C26 1.874(5) . ? Si2 C27 1.877(4) . ? N1 C2 1.392(4) . ? N1 C11 1.393(4) . ? N1 Li1 2.032(6) . ? N1 Li2 2.093(6) . ? N2 C6 1.384(4) . ? N2 C3 1.402(4) . ? N2 Li2 2.024(6) . ? N2 Li1 2.081(6) . ? N3 C4 1.441(4) . ? N3 C17 1.537(4) . ? N30 C33 1.456(5) . ? N30 C30 1.462(5) . ? N30 C32 1.466(6) . ? N30 Li1 2.108(6) . ? N31 C35 1.450(6) . ? N31 C34 1.470(6) . ? N31 C31 1.498(6) . ? N31 Li1 2.190(6) . ? N40 C43 1.465(5) . ? N40 C42 1.477(5) . ? N40 C40 1.483(5) . ? N40 Li2 2.133(6) . ? N41 C44 1.404(6) . ? N41 C45 1.424(6) . ? N41 C41 1.533(9) . ? N41 C41B 1.545(8) . ? N41 Li2 2.148(6) . ? C1 C2 1.381(4) . ? C1 H1 0.9500 . ? C2 C3 1.499(4) . ? C2 Li1 2.579(6) . ? C2 Li2 2.727(6) . ? C3 C4 1.401(4) . ? C3 Li1 2.588(6) . ? C3 Li2 2.632(6) . ? C4 C5 1.427(4) . ? C5 C10 1.408(4) . ? C5 C6 1.418(4) . ? C6 C7 1.410(4) . ? C7 C8 1.364(5) . ? C7 H7 0.9301 . ? C8 C9 1.405(6) . ? C8 H8 0.9300 . ? C9 C10 1.382(5) . ? C9 H9 0.9300 . ? C10 H10 0.9299 . ? C11 C12 1.409(5) . ? C11 C16 1.413(4) . ? C12 C13 1.391(5) . ? C12 H12 0.9298 . ? C13 C14 1.382(6) . ? C13 H13 0.9300 . ? C14 C15 1.377(6) . ? C14 H14 0.9299 . ? C15 C16 1.396(5) . ? C15 H15 0.9299 . ? C16 H16 0.9299 . ? C17 C18 1.325(5) . ? C17 C22 1.387(4) . ? C18 C19 1.356(5) . ? C18 H18 0.9292 . ? C19 C20 1.395(6) . ? C19 H19 0.9294 . ? C20 C21 1.396(6) . ? C20 H20 0.9300 . ? C21 C22 1.343(6) . ? C21 H21 0.9293 . ? C22 H22 0.9293 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C30 C31 1.449(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C40 C41 1.412(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? Li1 Li2 2.742(7) . ? 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 C1 Si1 C25 113.03(17) . . ? C1 Si1 C24 104.77(16) . . ? C25 Si1 C24 105.5(2) . . ? C1 Si1 C23 119.58(17) . . ? C25 Si1 C23 107.2(2) . . ? C24 Si1 C23 105.7(2) . . ? N3 Si2 C28 110.28(18) . . ? N3 Si2 C26 114.0(2) . . ? C28 Si2 C26 105.2(2) . . ? N3 Si2 C27 108.85(17) . . ? C28 Si2 C27 108.6(2) . . ? C26 Si2 C27 109.7(2) . . ? C2 N1 C11 121.6(2) . . ? C2 N1 Li1 95.9(2) . . ? C11 N1 Li1 133.7(3) . . ? C2 N1 Li2 101.0(2) . . ? C11 N1 Li2 111.5(2) . . ? Li1 N1 Li2 83.3(2) . . ? C6 N2 C3 104.8(2) . . ? C6 N2 Li2 130.3(2) . . ? C3 N2 Li2 98.8(2) . . ? C6 N2 Li1 135.9(2) . . ? C3 N2 Li1 93.9(2) . . ? Li2 N2 Li1 83.8(2) . . ? C4 N3 C17 119.1(2) . . ? C4 N3 Si2 122.1(2) . . ? C17 N3 Si2 116.83(18) . . ? C33 N30 C30 112.3(4) . . ? C33 N30 C32 108.8(4) . . ? C30 N30 C32 109.5(4) . . ? C33 N30 Li1 107.9(3) . . ? C30 N30 Li1 105.7(3) . . ? C32 N30 Li1 112.6(3) . . ? C35 N31 C34 108.6(4) . . ? C35 N31 C31 107.5(4) . . ? C34 N31 C31 113.9(4) . . ? C35 N31 Li1 122.9(3) . . ? C34 N31 Li1 100.7(3) . . ? C31 N31 Li1 103.2(3) . . ? C43 N40 C42 110.1(3) . . ? C43 N40 C40 111.1(3) . . ? C42 N40 C40 110.5(3) . . ? C43 N40 Li2 109.3(3) . . ? C42 N40 Li2 109.2(3) . . ? C40 N40 Li2 106.6(3) . . ? C44 N41 C45 109.4(5) . . ? C44 N41 C41 89.2(5) . . ? C45 N41 C41 127.6(5) . . ? C44 N41 C41B 126.4(5) . . ? C45 N41 C41B 88.2(5) . . ? C41 N41 C41B 45.0(4) . . ? C44 N41 Li2 114.3(3) . . ? C45 N41 Li2 113.9(3) . . ? C41 N41 Li2 100.3(4) . . ? C41B N41 Li2 102.1(4) . . ? C2 C1 Si1 139.2(3) . . ? C2 C1 H1 110.4 . . ? Si1 C1 H1 110.4 . . ? C1 C2 N1 129.3(3) . . ? C1 C2 C3 120.2(3) . . ? N1 C2 C3 110.2(2) . . ? C1 C2 Li1 139.3(2) . . ? N1 C2 Li1 51.59(19) . . ? C3 C2 Li1 73.4(2) . . ? C1 C2 Li2 156.2(2) . . ? N1 C2 Li2 48.89(17) . . ? C3 C2 Li2 70.31(19) . . ? Li1 C2 Li2 62.16(18) . . ? C4 C3 N2 111.6(2) . . ? C4 C3 C2 133.1(3) . . ? N2 C3 C2 115.2(3) . . ? C4 C3 Li1 141.7(2) . . ? N2 C3 Li1 53.34(19) . . ? C2 C3 Li1 72.8(2) . . ? C4 C3 Li2 138.7(2) . . ? N2 C3 Li2 49.46(17) . . ? C2 C3 Li2 77.3(2) . . ? Li1 C3 Li2 63.37(18) . . ? C3 C4 C5 106.0(3) . . ? C3 C4 N3 129.7(3) . . ? C5 C4 N3 124.3(3) . . ? C10 C5 C6 120.2(3) . . ? C10 C5 C4 133.6(3) . . ? C6 C5 C4 106.2(3) . . ? N2 C6 C7 128.9(3) . . ? N2 C6 C5 111.3(2) . . ? C7 C6 C5 119.7(3) . . ? C8 C7 C6 118.9(3) . . ? C8 C7 H7 121.1 . . ? C6 C7 H7 119.9 . . ? C7 C8 C9 121.7(3) . . ? C7 C8 H8 118.9 . . ? C9 C8 H8 119.4 . . ? C10 C9 C8 120.6(3) . . ? C10 C9 H9 118.8 . . ? C8 C9 H9 120.6 . . ? C9 C10 C5 118.7(3) . . ? C9 C10 H10 121.2 . . ? C5 C10 H10 120.1 . . ? N1 C11 C12 118.5(3) . . ? N1 C11 C16 124.2(3) . . ? C12 C11 C16 116.9(3) . . ? C13 C12 C11 121.1(3) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 118.2 . . ? C14 C13 C12 121.3(4) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.3 . . ? C15 C14 C13 118.5(3) . . ? C15 C14 H14 120.9 . . ? C13 C14 H14 120.6 . . ? C14 C15 C16 121.6(3) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.3 . . ? C15 C16 C11 120.6(3) . . ? C15 C16 H16 120.7 . . ? C11 C16 H16 118.7 . . ? C18 C17 C22 125.4(3) . . ? C18 C17 N3 118.6(3) . . ? C22 C17 N3 114.2(3) . . ? C17 C18 C19 116.7(4) . . ? C17 C18 H18 122.5 . . ? C19 C18 H18 120.5 . . ? C18 C19 C20 121.7(4) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 118.8 . . ? C19 C20 C21 117.5(4) . . ? C19 C20 H20 121.2 . . ? C21 C20 H20 121.3 . . ? C22 C21 C20 121.7(4) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 118.7 . . ? C21 C22 C17 115.9(4) . . ? C21 C22 H22 120.5 . . ? C17 C22 H22 123.3 . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si1 C25 H25A 109.5 . . ? Si1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si1 C24 H24A 109.5 . . ? Si1 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si1 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si2 C28 H28A 109.5 . . ? Si2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Si2 C27 H27A 109.5 . . ? Si2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C31 C30 N30 112.9(4) . . ? C31 C30 H30A 109.0 . . ? N30 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? N30 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C30 C31 N31 113.1(4) . . ? C30 C31 H31A 109.0 . . ? N31 C31 H31A 109.0 . . ? C30 C31 H31B 109.0 . . ? N31 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? N30 C32 H32A 109.5 . . ? N30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N30 C33 H33A 109.5 . . ? N30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N31 C34 H34A 109.5 . . ? N31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? N31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N31 C35 H35A 109.5 . . ? N31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C41 C40 N40 114.7(4) . . ? C41 C40 H40A 108.6 . . ? N40 C40 H40A 108.6 . . ? C41 C40 H40B 108.6 . . ? N40 C40 H40B 108.6 . . ? H40A C40 H40B 107.6 . . ? C40 C41 N41 112.3(6) . . ? C40 C41 H41A 109.1 . . ? N41 C41 H41A 109.1 . . ? C40 C41 H41B 109.1 . . ? N41 C41 H41B 109.1 . . ? H41A C41 H41B 107.9 . . ? N41 C41B H41C 109.1 . . ? N41 C41B H41D 109.1 . . ? H41C C41B H41D 107.9 . . ? N40 C42 H42A 109.5 . . ? N40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N40 C43 H43A 109.5 . . ? N40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N41 C44 H44A 109.5 . . ? N41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? N41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N41 C45 H45A 109.5 . . ? N41 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? N41 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? N1 Li1 N2 77.7(2) . . ? N1 Li1 N30 116.9(3) . . ? N2 Li1 N30 118.2(3) . . ? N1 Li1 N31 136.9(3) . . ? N2 Li1 N31 127.1(3) . . ? N30 Li1 N31 84.3(2) . . ? N1 Li1 C2 32.48(13) . . ? N2 Li1 C2 62.39(17) . . ? N30 Li1 C2 97.5(2) . . ? N31 Li1 C2 168.0(3) . . ? N1 Li1 C3 60.38(17) . . ? N2 Li1 C3 32.73(12) . . ? N30 Li1 C3 99.5(2) . . ? N31 Li1 C3 157.8(3) . . ? C2 Li1 C3 33.73(11) . . ? N1 Li1 Li2 49.30(17) . . ? N2 Li1 Li2 47.21(17) . . ? N30 Li1 Li2 157.7(3) . . ? N31 Li1 Li2 117.8(3) . . ? C2 Li1 Li2 61.56(17) . . ? C3 Li1 Li2 59.11(17) . . ? N2 Li2 N1 77.6(2) . . ? N2 Li2 N40 109.9(3) . . ? N1 Li2 N40 127.9(3) . . ? N2 Li2 N41 140.7(3) . . ? N1 Li2 N41 123.3(3) . . ? N40 Li2 N41 84.1(2) . . ? N2 Li2 C3 31.77(12) . . ? N1 Li2 C3 58.96(15) . . ? N40 Li2 C3 99.9(2) . . ? N41 Li2 C3 172.4(3) . . ? N2 Li2 C2 59.96(15) . . ? N1 Li2 C2 30.08(12) . . ? N40 Li2 C2 107.9(2) . . ? N41 Li2 C2 152.0(3) . . ? C3 Li2 C2 32.43(10) . . ? N2 Li2 Li1 48.98(18) . . ? N1 Li2 Li1 47.39(17) . . ? N40 Li2 Li1 157.0(3) . . ? N41 Li2 Li1 117.8(3) . . ? C3 Li2 Li1 57.52(17) . . ? C2 Li2 Li1 56.28(17) . . ? 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 C28 Si2 N3 C4 15.6(3) . . . . ? C26 Si2 N3 C4 -102.5(3) . . . . ? C27 Si2 N3 C4 134.7(3) . . . . ? C28 Si2 N3 C17 -148.2(2) . . . . ? C26 Si2 N3 C17 93.7(3) . . . . ? C27 Si2 N3 C17 -29.1(3) . . . . ? C25 Si1 C1 C2 105.9(4) . . . . ? C24 Si1 C1 C2 -139.8(4) . . . . ? C23 Si1 C1 C2 -21.7(4) . . . . ? Si1 C1 C2 N1 -4.3(6) . . . . ? Si1 C1 C2 C3 169.3(3) . . . . ? Si1 C1 C2 Li1 69.4(5) . . . . ? Si1 C1 C2 Li2 -79.9(7) . . . . ? C11 N1 C2 C1 -24.8(5) . . . . ? Li1 N1 C2 C1 126.9(3) . . . . ? Li2 N1 C2 C1 -148.8(3) . . . . ? C11 N1 C2 C3 161.1(2) . . . . ? Li1 N1 C2 C3 -47.2(3) . . . . ? Li2 N1 C2 C3 37.1(3) . . . . ? C11 N1 C2 Li1 -151.7(3) . . . . ? Li2 N1 C2 Li1 84.3(2) . . . . ? C11 N1 C2 Li2 124.0(3) . . . . ? Li1 N1 C2 Li2 -84.3(2) . . . . ? C6 N2 C3 C4 0.6(3) . . . . ? Li2 N2 C3 C4 136.5(3) . . . . ? Li1 N2 C3 C4 -139.2(3) . . . . ? C6 N2 C3 C2 -179.5(2) . . . . ? Li2 N2 C3 C2 -43.6(3) . . . . ? Li1 N2 C3 C2 40.7(3) . . . . ? C6 N2 C3 Li1 139.8(3) . . . . ? Li2 N2 C3 Li1 -84.3(2) . . . . ? C6 N2 C3 Li2 -135.9(3) . . . . ? Li1 N2 C3 Li2 84.3(2) . . . . ? C1 C2 C3 C4 8.8(5) . . . . ? N1 C2 C3 C4 -176.4(3) . . . . ? Li1 C2 C3 C4 146.7(4) . . . . ? Li2 C2 C3 C4 -147.6(4) . . . . ? C1 C2 C3 N2 -171.1(3) . . . . ? N1 C2 C3 N2 3.7(3) . . . . ? Li1 C2 C3 N2 -33.2(2) . . . . ? Li2 C2 C3 N2 32.5(2) . . . . ? C1 C2 C3 Li1 -137.9(3) . . . . ? N1 C2 C3 Li1 36.9(2) . . . . ? Li2 C2 C3 Li1 65.73(18) . . . . ? C1 C2 C3 Li2 156.4(3) . . . . ? N1 C2 C3 Li2 -28.9(2) . . . . ? Li1 C2 C3 Li2 -65.73(18) . . . . ? N2 C3 C4 C5 -0.3(3) . . . . ? C2 C3 C4 C5 179.8(3) . . . . ? Li1 C3 C4 C5 -58.1(4) . . . . ? Li2 C3 C4 C5 52.2(4) . . . . ? N2 C3 C4 N3 178.9(3) . . . . ? C2 C3 C4 N3 -1.0(5) . . . . ? Li1 C3 C4 N3 121.2(4) . . . . ? Li2 C3 C4 N3 -128.5(3) . . . . ? C17 N3 C4 C3 -98.2(4) . . . . ? Si2 N3 C4 C3 98.3(3) . . . . ? C17 N3 C4 C5 81.0(4) . . . . ? Si2 N3 C4 C5 -82.5(3) . . . . ? C3 C4 C5 C10 -179.6(3) . . . . ? N3 C4 C5 C10 1.0(5) . . . . ? C3 C4 C5 C6 0.0(3) . . . . ? N3 C4 C5 C6 -179.4(3) . . . . ? C3 N2 C6 C7 176.2(3) . . . . ? Li2 N2 C6 C7 60.6(5) . . . . ? Li1 N2 C6 C7 -71.8(5) . . . . ? C3 N2 C6 C5 -0.6(3) . . . . ? Li2 N2 C6 C5 -116.2(3) . . . . ? Li1 N2 C6 C5 111.5(4) . . . . ? C10 C5 C6 N2 -179.9(3) . . . . ? C4 C5 C6 N2 0.4(3) . . . . ? C10 C5 C6 C7 3.0(4) . . . . ? C4 C5 C6 C7 -176.7(3) . . . . ? N2 C6 C7 C8 -178.0(3) . . . . ? C5 C6 C7 C8 -1.5(5) . . . . ? C6 C7 C8 C9 -0.7(5) . . . . ? C7 C8 C9 C10 1.5(5) . . . . ? C8 C9 C10 C5 0.1(5) . . . . ? C6 C5 C10 C9 -2.2(5) . . . . ? C4 C5 C10 C9 177.3(3) . . . . ? C2 N1 C11 C12 143.3(3) . . . . ? Li1 N1 C11 C12 4.0(5) . . . . ? Li2 N1 C11 C12 -97.7(3) . . . . ? C2 N1 C11 C16 -43.9(4) . . . . ? Li1 N1 C11 C16 176.8(3) . . . . ? Li2 N1 C11 C16 75.1(4) . . . . ? N1 C11 C12 C13 172.2(3) . . . . ? C16 C11 C12 C13 -1.2(5) . . . . ? C11 C12 C13 C14 0.3(6) . . . . ? C12 C13 C14 C15 0.0(6) . . . . ? C13 C14 C15 C16 0.6(6) . . . . ? C14 C15 C16 C11 -1.5(5) . . . . ? N1 C11 C16 C15 -171.2(3) . . . . ? C12 C11 C16 C15 1.7(4) . . . . ? C4 N3 C17 C18 -22.9(4) . . . . ? Si2 N3 C17 C18 141.5(3) . . . . ? C4 N3 C17 C22 142.5(3) . . . . ? Si2 N3 C17 C22 -53.1(4) . . . . ? C22 C17 C18 C19 11.7(6) . . . . ? N3 C17 C18 C19 175.2(3) . . . . ? C17 C18 C19 C20 -4.0(6) . . . . ? C18 C19 C20 C21 -1.6(7) . . . . ? C19 C20 C21 C22 0.4(7) . . . . ? C20 C21 C22 C17 6.1(7) . . . . ? C18 C17 C22 C21 -12.8(6) . . . . ? N3 C17 C22 C21 -177.0(3) . . . . ? C33 N30 C30 C31 -76.8(5) . . . . ? C32 N30 C30 C31 162.2(5) . . . . ? Li1 N30 C30 C31 40.6(5) . . . . ? N30 C30 C31 N31 -53.9(6) . . . . ? C35 N31 C31 C30 166.1(4) . . . . ? C34 N31 C31 C30 -73.4(5) . . . . ? Li1 N31 C31 C30 34.8(5) . . . . ? C43 N40 C40 C41 -140.7(6) . . . . ? C42 N40 C40 C41 96.8(6) . . . . ? Li2 N40 C40 C41 -21.7(6) . . . . ? N40 C40 C41 N41 50.2(8) . . . . ? C44 N41 C41 C40 -163.3(7) . . . . ? C45 N41 C41 C40 82.6(8) . . . . ? C41B N41 C41 C40 48.2(6) . . . . ? Li2 N41 C41 C40 -48.7(7) . . . . ? C2 N1 Li1 N2 57.3(2) . . . . ? C11 N1 Li1 N2 -156.7(3) . . . . ? Li2 N1 Li1 N2 -43.2(2) . . . . ? C2 N1 Li1 N30 -58.3(3) . . . . ? C11 N1 Li1 N30 87.8(4) . . . . ? Li2 N1 Li1 N30 -158.7(3) . . . . ? C2 N1 Li1 N31 -170.6(4) . . . . ? C11 N1 Li1 N31 -24.6(6) . . . . ? Li2 N1 Li1 N31 88.9(4) . . . . ? C11 N1 Li1 C2 146.0(4) . . . . ? Li2 N1 Li1 C2 -100.5(2) . . . . ? C2 N1 Li1 C3 27.32(17) . . . . ? C11 N1 Li1 C3 173.4(3) . . . . ? Li2 N1 Li1 C3 -73.14(18) . . . . ? C2 N1 Li1 Li2 100.5(2) . . . . ? C11 N1 Li1 Li2 -113.5(4) . . . . ? C6 N2 Li1 N1 -169.6(3) . . . . ? C3 N2 Li1 N1 -53.4(2) . . . . ? Li2 N2 Li1 N1 45.0(2) . . . . ? C6 N2 Li1 N30 -55.4(5) . . . . ? C3 N2 Li1 N30 60.7(3) . . . . ? Li2 N2 Li1 N30 159.1(3) . . . . ? C6 N2 Li1 N31 49.9(6) . . . . ? C3 N2 Li1 N31 166.0(4) . . . . ? Li2 N2 Li1 N31 -95.6(4) . . . . ? C6 N2 Li1 C2 -138.9(3) . . . . ? C3 N2 Li1 C2 -22.77(17) . . . . ? Li2 N2 Li1 C2 75.63(18) . . . . ? C6 N2 Li1 C3 -116.1(4) . . . . ? Li2 N2 Li1 C3 98.4(2) . . . . ? C6 N2 Li1 Li2 145.5(4) . . . . ? C3 N2 Li1 Li2 -98.4(2) . . . . ? C33 N30 Li1 N1 -35.8(4) . . . . ? C30 N30 Li1 N1 -156.2(4) . . . . ? C32 N30 Li1 N1 84.3(4) . . . . ? C33 N30 Li1 N2 -125.8(4) . . . . ? C30 N30 Li1 N2 113.8(4) . . . . ? C32 N30 Li1 N2 -5.7(5) . . . . ? C33 N30 Li1 N31 104.8(3) . . . . ? C30 N30 Li1 N31 -15.6(4) . . . . ? C32 N30 Li1 N31 -135.1(3) . . . . ? C33 N30 Li1 C2 -63.2(3) . . . . ? C30 N30 Li1 C2 176.4(3) . . . . ? C32 N30 Li1 C2 56.9(4) . . . . ? C33 N30 Li1 C3 -97.3(3) . . . . ? C30 N30 Li1 C3 142.4(3) . . . . ? C32 N30 Li1 C3 22.8(4) . . . . ? C33 N30 Li1 Li2 -82.3(9) . . . . ? C30 N30 Li1 Li2 157.4(8) . . . . ? C32 N30 Li1 Li2 37.8(9) . . . . ? C35 N31 Li1 N1 -6.8(7) . . . . ? C34 N31 Li1 N1 -127.5(5) . . . . ? C31 N31 Li1 N1 114.6(5) . . . . ? C35 N31 Li1 N2 107.8(5) . . . . ? C34 N31 Li1 N2 -12.9(5) . . . . ? C31 N31 Li1 N2 -130.8(4) . . . . ? C35 N31 Li1 N30 -130.9(4) . . . . ? C34 N31 Li1 N30 108.4(3) . . . . ? C31 N31 Li1 N30 -9.5(4) . . . . ? C35 N31 Li1 C2 -31.6(16) . . . . ? C34 N31 Li1 C2 -152.3(13) . . . . ? C31 N31 Li1 C2 89.8(14) . . . . ? C35 N31 Li1 C3 128.0(8) . . . . ? C34 N31 Li1 C3 7.3(9) . . . . ? C31 N31 Li1 C3 -110.6(8) . . . . ? C35 N31 Li1 Li2 52.2(5) . . . . ? C34 N31 Li1 Li2 -68.5(4) . . . . ? C31 N31 Li1 Li2 173.5(4) . . . . ? C1 C2 Li1 N1 -108.6(4) . . . . ? C3 C2 Li1 N1 134.1(3) . . . . ? Li2 C2 Li1 N1 58.0(2) . . . . ? C1 C2 Li1 N2 139.5(4) . . . . ? N1 C2 Li1 N2 -111.9(3) . . . . ? C3 C2 Li1 N2 22.14(17) . . . . ? Li2 C2 Li1 N2 -53.94(17) . . . . ? C1 C2 Li1 N30 21.5(5) . . . . ? N1 C2 Li1 N30 130.1(3) . . . . ? C3 C2 Li1 N30 -95.8(3) . . . . ? Li2 C2 Li1 N30 -171.9(3) . . . . ? C1 C2 Li1 N31 -76.3(15) . . . . ? N1 C2 Li1 N31 32.3(13) . . . . ? C3 C2 Li1 N31 166.3(14) . . . . ? Li2 C2 Li1 N31 90.2(14) . . . . ? C1 C2 Li1 C3 117.3(4) . . . . ? N1 C2 Li1 C3 -134.1(3) . . . . ? Li2 C2 Li1 C3 -76.1(2) . . . . ? C1 C2 Li1 Li2 -166.6(4) . . . . ? N1 C2 Li1 Li2 -58.0(2) . . . . ? C3 C2 Li1 Li2 76.1(2) . . . . ? C4 C3 Li1 N1 -166.1(4) . . . . ? N2 C3 Li1 N1 115.5(3) . . . . ? C2 C3 Li1 N1 -26.35(17) . . . . ? Li2 C3 Li1 N1 57.73(18) . . . . ? C4 C3 Li1 N2 78.4(4) . . . . ? C2 C3 Li1 N2 -141.9(3) . . . . ? Li2 C3 Li1 N2 -57.8(2) . . . . ? C4 C3 Li1 N30 -50.3(4) . . . . ? N2 C3 Li1 N30 -128.8(3) . . . . ? C2 C3 Li1 N30 89.4(2) . . . . ? Li2 C3 Li1 N30 173.4(3) . . . . ? C4 C3 Li1 N31 47.8(10) . . . . ? N2 C3 Li1 N31 -30.6(7) . . . . ? C2 C3 Li1 N31 -172.5(8) . . . . ? Li2 C3 Li1 N31 -88.4(8) . . . . ? C4 C3 Li1 C2 -139.7(4) . . . . ? N2 C3 Li1 C2 141.9(3) . . . . ? Li2 C3 Li1 C2 84.1(2) . . . . ? C4 C3 Li1 Li2 136.2(4) . . . . ? N2 C3 Li1 Li2 57.8(2) . . . . ? C2 C3 Li1 Li2 -84.1(2) . . . . ? C6 N2 Li2 N1 167.8(3) . . . . ? C3 N2 Li2 N1 49.7(2) . . . . ? Li1 N2 Li2 N1 -43.3(2) . . . . ? C6 N2 Li2 N40 41.7(4) . . . . ? C3 N2 Li2 N40 -76.4(3) . . . . ? Li1 N2 Li2 N40 -169.4(3) . . . . ? C6 N2 Li2 N41 -63.9(6) . . . . ? C3 N2 Li2 N41 178.0(4) . . . . ? Li1 N2 Li2 N41 84.9(5) . . . . ? C6 N2 Li2 C3 118.1(4) . . . . ? Li1 N2 Li2 C3 -93.0(2) . . . . ? C6 N2 Li2 C2 141.4(3) . . . . ? C3 N2 Li2 C2 23.34(17) . . . . ? Li1 N2 Li2 C2 -69.70(18) . . . . ? C6 N2 Li2 Li1 -148.9(3) . . . . ? C3 N2 Li2 Li1 93.0(2) . . . . ? C2 N1 Li2 N2 -50.0(2) . . . . ? C11 N1 Li2 N2 179.3(2) . . . . ? Li1 N1 Li2 N2 44.7(2) . . . . ? C2 N1 Li2 N40 55.6(4) . . . . ? C11 N1 Li2 N40 -75.0(4) . . . . ? Li1 N1 Li2 N40 150.4(4) . . . . ? C2 N1 Li2 N41 166.4(3) . . . . ? C11 N1 Li2 N41 35.8(4) . . . . ? Li1 N1 Li2 N41 -98.8(3) . . . . ? C2 N1 Li2 C3 -22.10(17) . . . . ? C11 N1 Li2 C3 -152.7(2) . . . . ? Li1 N1 Li2 C3 72.7(2) . . . . ? C11 N1 Li2 C2 -130.6(3) . . . . ? Li1 N1 Li2 C2 94.8(2) . . . . ? C2 N1 Li2 Li1 -94.8(2) . . . . ? C11 N1 Li2 Li1 134.6(3) . . . . ? C43 N40 Li2 N2 -27.5(3) . . . . ? C42 N40 Li2 N2 92.9(3) . . . . ? C40 N40 Li2 N2 -147.7(3) . . . . ? C43 N40 Li2 N1 -117.0(4) . . . . ? C42 N40 Li2 N1 3.4(4) . . . . ? C40 N40 Li2 N1 122.8(4) . . . . ? C43 N40 Li2 N41 114.7(3) . . . . ? C42 N40 Li2 N41 -124.8(3) . . . . ? C40 N40 Li2 N41 -5.4(3) . . . . ? C43 N40 Li2 C3 -58.8(3) . . . . ? C42 N40 Li2 C3 61.6(3) . . . . ? C40 N40 Li2 C3 -179.0(3) . . . . ? C43 N40 Li2 C2 -91.3(3) . . . . ? C42 N40 Li2 C2 29.2(3) . . . . ? C40 N40 Li2 C2 148.6(3) . . . . ? C43 N40 Li2 Li1 -48.4(8) . . . . ? C42 N40 Li2 Li1 72.1(8) . . . . ? C40 N40 Li2 Li1 -168.5(7) . . . . ? C44 N41 Li2 N2 -124.4(6) . . . . ? C45 N41 Li2 N2 2.4(7) . . . . ? C41 N41 Li2 N2 141.8(5) . . . . ? C41B N41 Li2 N2 95.9(6) . . . . ? C44 N41 Li2 N1 -10.9(6) . . . . ? C45 N41 Li2 N1 115.9(5) . . . . ? C41 N41 Li2 N1 -104.7(5) . . . . ? C41B N41 Li2 N1 -150.7(4) . . . . ? C44 N41 Li2 N40 121.2(5) . . . . ? C45 N41 Li2 N40 -112.0(4) . . . . ? C41 N41 Li2 N40 27.3(4) . . . . ? C41B N41 Li2 N40 -18.6(4) . . . . ? C44 N41 Li2 C2 3.6(8) . . . . ? C45 N41 Li2 C2 130.4(6) . . . . ? C41 N41 Li2 C2 -90.3(7) . . . . ? C41B N41 Li2 C2 -136.2(6) . . . . ? C44 N41 Li2 Li1 -66.2(5) . . . . ? C45 N41 Li2 Li1 60.6(5) . . . . ? C41 N41 Li2 Li1 -160.0(4) . . . . ? C41B N41 Li2 Li1 154.0(4) . . . . ? C4 C3 Li2 N2 -76.2(4) . . . . ? C2 C3 Li2 N2 140.2(3) . . . . ? Li1 C3 Li2 N2 63.3(2) . . . . ? C4 C3 Li2 N1 164.2(3) . . . . ? N2 C3 Li2 N1 -119.6(3) . . . . ? C2 C3 Li2 N1 20.59(17) . . . . ? Li1 C3 Li2 N1 -56.39(18) . . . . ? C4 C3 Li2 N40 35.8(4) . . . . ? N2 C3 Li2 N40 111.9(3) . . . . ? C2 C3 Li2 N40 -107.8(2) . . . . ? Li1 C3 Li2 N40 175.2(3) . . . . ? C4 C3 Li2 C2 143.6(4) . . . . ? N2 C3 Li2 C2 -140.2(3) . . . . ? Li1 C3 Li2 C2 -77.0(2) . . . . ? C4 C3 Li2 Li1 -139.4(4) . . . . ? N2 C3 Li2 Li1 -63.3(2) . . . . ? C2 C3 Li2 Li1 77.0(2) . . . . ? C1 C2 Li2 N2 -143.8(6) . . . . ? N1 C2 Li2 N2 120.1(3) . . . . ? C3 C2 Li2 N2 -22.90(17) . . . . ? Li1 C2 Li2 N2 58.29(19) . . . . ? C1 C2 Li2 N1 96.1(7) . . . . ? C3 C2 Li2 N1 -143.0(3) . . . . ? Li1 C2 Li2 N1 -61.9(2) . . . . ? C1 C2 Li2 N40 -40.7(7) . . . . ? N1 C2 Li2 N40 -136.8(3) . . . . ? C3 C2 Li2 N40 80.2(3) . . . . ? Li1 C2 Li2 N40 161.4(3) . . . . ? C1 C2 Li2 N41 71.4(9) . . . . ? N1 C2 Li2 N41 -24.6(5) . . . . ? C3 C2 Li2 N41 -167.7(6) . . . . ? Li1 C2 Li2 N41 -86.5(6) . . . . ? C1 C2 Li2 C3 -120.9(7) . . . . ? N1 C2 Li2 C3 143.0(3) . . . . ? Li1 C2 Li2 C3 81.2(2) . . . . ? C1 C2 Li2 Li1 157.9(7) . . . . ? N1 C2 Li2 Li1 61.9(2) . . . . ? C3 C2 Li2 Li1 -81.2(2) . . . . ? N1 Li1 Li2 N2 -114.4(3) . . . . ? N30 Li1 Li2 N2 -55.9(8) . . . . ? N31 Li1 Li2 N2 116.2(3) . . . . ? C2 Li1 Li2 N2 -77.47(19) . . . . ? C3 Li1 Li2 N2 -38.56(14) . . . . ? N2 Li1 Li2 N1 114.4(3) . . . . ? N30 Li1 Li2 N1 58.5(8) . . . . ? N31 Li1 Li2 N1 -129.4(4) . . . . ? C2 Li1 Li2 N1 36.91(15) . . . . ? C3 Li1 Li2 N1 75.82(19) . . . . ? N1 Li1 Li2 N40 -88.1(7) . . . . ? N2 Li1 Li2 N40 26.3(7) . . . . ? N30 Li1 Li2 N40 -29.5(13) . . . . ? N31 Li1 Li2 N40 142.5(6) . . . . ? C2 Li1 Li2 N40 -51.1(7) . . . . ? C3 Li1 Li2 N40 -12.2(7) . . . . ? N1 Li1 Li2 N41 111.1(3) . . . . ? N2 Li1 Li2 N41 -134.6(3) . . . . ? N30 Li1 Li2 N41 169.6(7) . . . . ? N31 Li1 Li2 N41 -18.4(4) . . . . ? C2 Li1 Li2 N41 148.0(3) . . . . ? C3 Li1 Li2 N41 -173.1(3) . . . . ? N1 Li1 Li2 C3 -75.82(19) . . . . ? N2 Li1 Li2 C3 38.56(14) . . . . ? N30 Li1 Li2 C3 -17.3(8) . . . . ? N31 Li1 Li2 C3 154.7(3) . . . . ? C2 Li1 Li2 C3 -38.91(12) . . . . ? N1 Li1 Li2 C2 -36.91(15) . . . . ? N2 Li1 Li2 C2 77.47(19) . . . . ? N30 Li1 Li2 C2 21.6(8) . . . . ? N31 Li1 Li2 C2 -166.4(3) . . . . ? C3 Li1 Li2 C2 38.91(12) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.830 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.069 data_2mml7_s _database_code_CSD 199141 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C40 H65 Li2 N7 Si2), 0.5(C6 H14)' _chemical_formula_sum 'C83 H137 Li4 N14 Si4' _chemical_formula_weight 1471.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 34.405(5) _cell_length_b 13.594(2) _cell_length_c 19.865(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.106(2) _cell_angle_gamma 90.00 _cell_volume 9285(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Blocky _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.38 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.052 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3204 _exptl_absorpt_coefficient_mu 0.110 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9530 _exptl_absorpt_correction_T_max 0.9592 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '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 44272 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16216 _reflns_number_gt 10839 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+7.2344P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16216 _refine_ls_number_parameters 974 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0948 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1492 _refine_ls_wR_factor_gt 0.1280 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1 Li 0.33492(12) 0.6972(3) 0.1118(2) 0.0349(10) Uani 1 1 d . . . Li2 Li 0.40833(12) 0.6725(3) 0.1647(2) 0.0364(10) Uani 1 1 d . . . Li3 Li 0.16343(13) 0.1704(3) 0.3336(2) 0.0389(11) Uani 1 1 d . . . Li4 Li 0.08624(13) 0.1604(3) 0.3607(2) 0.0398(11) Uani 1 1 d . . . N1 N 0.38265(6) 0.63378(15) 0.07243(10) 0.0295(5) Uani 1 1 d . . . N2 N 0.35741(6) 0.61350(15) 0.19327(10) 0.0275(5) Uani 1 1 d . . . N3 N 0.34641(6) 0.34247(15) 0.17686(10) 0.0354(5) Uani 1 1 d . . . N4 N 0.11622(6) 0.13253(15) 0.27322(10) 0.0315(5) Uani 1 1 d . . . N5 N 0.13315(6) 0.07636(15) 0.39631(10) 0.0319(5) Uani 1 1 d . . . N6 N 0.13192(6) -0.18885(15) 0.35021(10) 0.0319(5) Uani 1 1 d . . . N30 N 0.28204(6) 0.65617(17) 0.06414(11) 0.0406(6) Uani 1 1 d . . . N31 N 0.31015(7) 0.84536(18) 0.11082(14) 0.0509(7) Uani 1 1 d . . . N40 N 0.45797(6) 0.60100(17) 0.20538(11) 0.0404(6) Uani 1 1 d . . . N41 N 0.43852(7) 0.80517(18) 0.19368(12) 0.0469(6) Uani 1 1 d . . . N80 N 0.03276(7) 0.09019(19) 0.37789(13) 0.0521(7) Uani 1 1 d . . . N81 N 0.05418(7) 0.29366(19) 0.39228(13) 0.0519(7) Uani 1 1 d . . . N90 N 0.22013(7) 0.11668(18) 0.31760(13) 0.0483(6) Uani 1 1 d . . . N91 N 0.19235(7) 0.30996(19) 0.35801(13) 0.0512(6) Uani 1 1 d . . . Si1 Si 0.37998(2) 0.43014(6) -0.04660(4) 0.03682(19) Uani 1 1 d . . . Si2 Si 0.38389(3) 0.26157(6) 0.20127(4) 0.0460(2) Uani 1 1 d . . . Si3 Si 0.12768(2) -0.03284(6) 0.13416(4) 0.03753(19) Uani 1 1 d . . . Si4 Si 0.08998(2) -0.26104(6) 0.35527(4) 0.0445(2) Uani 1 1 d . . . C1 C 0.37324(7) 0.45685(19) 0.04368(12) 0.0309(6) Uani 1 1 d . . . H1 H 0.3680 0.3982 0.0676 0.037 Uiso 1 1 calc R . . C2 C 0.37366(7) 0.53603(18) 0.08576(12) 0.0268(5) Uani 1 1 d . . . C3 C 0.35984(7) 0.52646(18) 0.15666(11) 0.0264(5) Uani 1 1 d . . . C4 C 0.34867(7) 0.44572(18) 0.19512(12) 0.0288(6) Uani 1 1 d . . . C5 C 0.33869(7) 0.48331(19) 0.25918(12) 0.0301(6) Uani 1 1 d . . . C6 C 0.34486(7) 0.58661(18) 0.25574(12) 0.0280(6) Uani 1 1 d . . . C7 C 0.33937(7) 0.6459(2) 0.31241(12) 0.0340(6) Uani 1 1 d . . . H7 H 0.3441 0.7147 0.3109 0.041 Uiso 1 1 calc R . . C8 C 0.32695(8) 0.6017(2) 0.37053(13) 0.0394(7) Uani 1 1 d . . . H8 H 0.3233 0.6409 0.4094 0.047 Uiso 1 1 calc R . . C9 C 0.31970(8) 0.5005(2) 0.37330(13) 0.0406(7) Uani 1 1 d . . . H9 H 0.3106 0.4725 0.4136 0.049 Uiso 1 1 calc R . . C10 C 0.32549(7) 0.4408(2) 0.31877(13) 0.0359(6) Uani 1 1 d . . . H10 H 0.3207 0.3721 0.3212 0.043 Uiso 1 1 calc R . . C11 C 0.40727(7) 0.65866(18) 0.02048(12) 0.0297(6) Uani 1 1 d . . . C12 C 0.40000(8) 0.7449(2) -0.01664(13) 0.0378(6) Uani 1 1 d . . . H12 H 0.3766 0.7800 -0.0102 0.045 Uiso 1 1 calc R . . C13 C 0.42587(10) 0.7801(2) -0.06217(14) 0.0502(8) Uani 1 1 d . . . H13 H 0.4200 0.8387 -0.0865 0.060 Uiso 1 1 calc R . . C14 C 0.46022(10) 0.7308(3) -0.07262(14) 0.0544(9) Uani 1 1 d . . . H14 H 0.4783 0.7555 -0.1035 0.065 Uiso 1 1 calc R . . C15 C 0.46788(8) 0.6451(2) -0.03730(14) 0.0481(8) Uani 1 1 d . . . H15 H 0.4914 0.6105 -0.0443 0.058 Uiso 1 1 calc R . . C16 C 0.44191(7) 0.6086(2) 0.00814(12) 0.0359(6) Uani 1 1 d . . . H16 H 0.4476 0.5489 0.0312 0.043 Uiso 1 1 calc R . . C17 C 0.31087(9) 0.3103(2) 0.14578(13) 0.0404(7) Uani 1 1 d . . . C18 C 0.27569(9) 0.3495(2) 0.16174(15) 0.0497(8) Uani 1 1 d . . . H18 H 0.2751 0.4000 0.1948 0.060 Uiso 1 1 calc R . . C19 C 0.24102(10) 0.3182(3) 0.13140(17) 0.0658(10) Uani 1 1 d . . . H19 H 0.2171 0.3478 0.1428 0.079 Uiso 1 1 calc R . . C20 C 0.24148(13) 0.2429(3) 0.08399(19) 0.0774(12) Uani 1 1 d . . . H20 H 0.2179 0.2196 0.0635 0.093 Uiso 1 1 calc R . . C21 C 0.27639(14) 0.2027(3) 0.06712(18) 0.0751(12) Uani 1 1 d . . . H21 H 0.2768 0.1518 0.0344 0.090 Uiso 1 1 calc R . . C22 C 0.31102(11) 0.2356(2) 0.09710(16) 0.0576(9) Uani 1 1 d . . . H22 H 0.3350 0.2073 0.0846 0.069 Uiso 1 1 calc R . . C23 C 0.36816(11) 0.5296(2) -0.10923(14) 0.0559(9) Uani 1 1 d . . . H23A H 0.3731 0.5058 -0.1547 0.084 Uiso 1 1 calc R . . H23B H 0.3845 0.5872 -0.0992 0.084 Uiso 1 1 calc R . . H23C H 0.3407 0.5478 -0.1066 0.084 Uiso 1 1 calc R . . C24 C 0.34564(9) 0.3260(2) -0.06654(15) 0.0520(8) Uani 1 1 d . . . H24A H 0.3469 0.3088 -0.1143 0.078 Uiso 1 1 calc R . . H24B H 0.3191 0.3460 -0.0568 0.078 Uiso 1 1 calc R . . H24C H 0.3530 0.2688 -0.0389 0.078 Uiso 1 1 calc R . . C25 C 0.42961(9) 0.3819(3) -0.06505(17) 0.0651(10) Uani 1 1 d . . . H25A H 0.4291 0.3534 -0.1104 0.098 Uiso 1 1 calc R . . H25B H 0.4371 0.3313 -0.0319 0.098 Uiso 1 1 calc R . . H25C H 0.4485 0.4360 -0.0625 0.098 Uiso 1 1 calc R . . C26 C 0.42017(12) 0.2444(3) 0.13403(18) 0.0840(13) Uani 1 1 d . . . H26A H 0.4075 0.2128 0.0947 0.126 Uiso 1 1 calc R . . H26B H 0.4416 0.2027 0.1513 0.126 Uiso 1 1 calc R . . H26C H 0.4304 0.3085 0.1210 0.126 Uiso 1 1 calc R . . C27 C 0.36261(13) 0.1398(2) 0.22278(18) 0.0775(12) Uani 1 1 d . . . H27A H 0.3517 0.1087 0.1818 0.116 Uiso 1 1 calc R . . H27B H 0.3420 0.1492 0.2549 0.116 Uiso 1 1 calc R . . H27C H 0.3829 0.0976 0.2430 0.116 Uiso 1 1 calc R . . C28 C 0.41039(9) 0.3081(2) 0.27743(15) 0.0501(8) Uani 1 1 d . . . H28A H 0.4250 0.3674 0.2660 0.075 Uiso 1 1 calc R . . H28B H 0.4285 0.2576 0.2947 0.075 Uiso 1 1 calc R . . H28C H 0.3918 0.3241 0.3120 0.075 Uiso 1 1 calc R . . C30 C 0.25521(9) 0.7390(2) 0.07113(18) 0.0586(9) Uani 1 1 d . . . H30A H 0.2436 0.7362 0.1160 0.070 Uiso 1 1 calc R . . H30B H 0.2339 0.7337 0.0365 0.070 Uiso 1 1 calc R . . C31 C 0.27515(9) 0.8337(2) 0.06354(19) 0.0603(9) Uani 1 1 d . . . H31A H 0.2566 0.8876 0.0718 0.072 Uiso 1 1 calc R . . H31B H 0.2835 0.8400 0.0166 0.072 Uiso 1 1 calc R . . C32 C 0.26484(10) 0.5669(3) 0.09231(19) 0.0666(10) Uani 1 1 d . . . H32A H 0.2824 0.5111 0.0862 0.100 Uiso 1 1 calc R . . H32B H 0.2398 0.5535 0.0691 0.100 Uiso 1 1 calc R . . H32C H 0.2609 0.5765 0.1405 0.100 Uiso 1 1 calc R . . C33 C 0.29048(9) 0.6372(2) -0.00654(14) 0.0524(8) Uani 1 1 d . . . H33A H 0.3074 0.5794 -0.0093 0.079 Uiso 1 1 calc R . . H33B H 0.3036 0.6945 -0.0252 0.079 Uiso 1 1 calc R . . H33C H 0.2661 0.6251 -0.0323 0.079 Uiso 1 1 calc R . . C34 C 0.29939(13) 0.8598(3) 0.1798(2) 0.0868(13) Uani 1 1 d . . . H34A H 0.2851 0.8022 0.1950 0.130 Uiso 1 1 calc R . . H34B H 0.2829 0.9184 0.1826 0.130 Uiso 1 1 calc R . . H34C H 0.3229 0.8688 0.2085 0.130 Uiso 1 1 calc R . . C35 C 0.33166(10) 0.9311(2) 0.08802(19) 0.0642(9) Uani 1 1 d . . . H35A H 0.3393 0.9207 0.0415 0.096 Uiso 1 1 calc R . . H35B H 0.3550 0.9404 0.1171 0.096 Uiso 1 1 calc R . . H35C H 0.3152 0.9897 0.0902 0.096 Uiso 1 1 calc R . . C40 C 0.48871(8) 0.6761(2) 0.20574(17) 0.0549(8) Uani 1 1 d . . . H40A H 0.4983 0.6836 0.1596 0.066 Uiso 1 1 calc R . . H40B H 0.5108 0.6541 0.2354 0.066 Uiso 1 1 calc R . . C41 C 0.47440(9) 0.7736(2) 0.22993(17) 0.0558(8) Uani 1 1 d . . . H41A H 0.4695 0.7691 0.2786 0.067 Uiso 1 1 calc R . . H41B H 0.4948 0.8238 0.2240 0.067 Uiso 1 1 calc R . . C42 C 0.47186(10) 0.5108(2) 0.17388(16) 0.0584(9) Uani 1 1 d . . . H42A H 0.4503 0.4639 0.1685 0.088 Uiso 1 1 calc R . . H42B H 0.4927 0.4817 0.2024 0.088 Uiso 1 1 calc R . . H42C H 0.4819 0.5264 0.1296 0.088 Uiso 1 1 calc R . . C43 C 0.44572(10) 0.5781(3) 0.27346(15) 0.0617(9) Uani 1 1 d . . . H43A H 0.4264 0.5251 0.2713 0.092 Uiso 1 1 calc R . . H43B H 0.4342 0.6368 0.2934 0.092 Uiso 1 1 calc R . . H43C H 0.4683 0.5571 0.3013 0.092 Uiso 1 1 calc R . . C44 C 0.44758(12) 0.8494(3) 0.12903(19) 0.0773(12) Uani 1 1 d . . . H44A H 0.4234 0.8646 0.1037 0.116 Uiso 1 1 calc R . . H44B H 0.4630 0.8031 0.1032 0.116 Uiso 1 1 calc R . . H44C H 0.4625 0.9100 0.1369 0.116 Uiso 1 1 calc R . . C45 C 0.41829(11) 0.8763(3) 0.2354(2) 0.0778(12) Uani 1 1 d . . . H45A H 0.3939 0.8961 0.2123 0.117 Uiso 1 1 calc R . . H45B H 0.4348 0.9343 0.2430 0.117 Uiso 1 1 calc R . . H45C H 0.4127 0.8461 0.2788 0.117 Uiso 1 1 calc R . . C51 C 0.12410(7) -0.03638(19) 0.22659(12) 0.0321(6) Uani 1 1 d . . . H51 H 0.1239 -0.1020 0.2431 0.038 Uiso 1 1 calc R . . C52 C 0.12169(7) 0.03070(19) 0.27747(12) 0.0289(6) Uani 1 1 d . . . C53 C 0.12936(7) 0.00042(18) 0.34928(12) 0.0286(6) Uani 1 1 d . . . C54 C 0.13410(7) -0.09239(19) 0.38011(12) 0.0306(6) Uani 1 1 d . . . C55 C 0.14141(7) -0.07356(19) 0.45004(12) 0.0324(6) Uani 1 1 d . . . C56 C 0.14056(7) 0.0307(2) 0.45754(12) 0.0330(6) Uani 1 1 d . . . C57 C 0.14591(8) 0.0735(2) 0.52128(13) 0.0419(7) Uani 1 1 d . . . H57 H 0.1455 0.1429 0.5265 0.050 Uiso 1 1 calc R . . C58 C 0.15179(9) 0.0125(2) 0.57640(14) 0.0471(8) Uani 1 1 d . . . H58 H 0.1552 0.0406 0.6200 0.057 Uiso 1 1 calc R . . C59 C 0.15280(8) -0.0900(2) 0.56911(14) 0.0454(7) Uani 1 1 d . . . H59 H 0.1570 -0.1301 0.6079 0.054 Uiso 1 1 calc R . . C60 C 0.14783(8) -0.1338(2) 0.50700(13) 0.0399(7) Uani 1 1 d . . . H60 H 0.1487 -0.2033 0.5026 0.048 Uiso 1 1 calc R . . C61 C 0.09470(7) 0.17411(19) 0.21939(12) 0.0333(6) Uani 1 1 d . . . C62 C 0.06230(7) 0.1292(2) 0.18718(13) 0.0368(6) Uani 1 1 d . . . H62 H 0.0559 0.0635 0.1986 0.044 Uiso 1 1 calc R . . C63 C 0.03952(8) 0.1785(2) 0.13921(14) 0.0466(8) Uani 1 1 d . . . H63 H 0.0179 0.1461 0.1181 0.056 Uiso 1 1 calc R . . C64 C 0.04789(9) 0.2746(2) 0.12163(14) 0.0506(8) Uani 1 1 d . . . H64 H 0.0320 0.3085 0.0891 0.061 Uiso 1 1 calc R . . C65 C 0.07976(9) 0.3201(2) 0.15223(15) 0.0496(8) Uani 1 1 d . . . H65 H 0.0860 0.3859 0.1404 0.060 Uiso 1 1 calc R . . C66 C 0.10285(9) 0.2708(2) 0.20010(14) 0.0419(7) Uani 1 1 d . . . H66 H 0.1247 0.3035 0.2203 0.050 Uiso 1 1 calc R . . C67 C 0.16682(7) -0.23151(19) 0.32744(13) 0.0326(6) Uani 1 1 d . . . C68 C 0.16597(8) -0.2930(2) 0.27139(13) 0.0393(7) Uani 1 1 d . . . H68 H 0.1422 -0.3021 0.2462 0.047 Uiso 1 1 calc R . . C69 C 0.19934(8) -0.3414(2) 0.25157(14) 0.0438(7) Uani 1 1 d . . . H69 H 0.1979 -0.3845 0.2139 0.053 Uiso 1 1 calc R . . C70 C 0.23422(9) -0.3276(2) 0.28584(15) 0.0492(8) Uani 1 1 d . . . H70 H 0.2569 -0.3610 0.2725 0.059 Uiso 1 1 calc R . . C71 C 0.23570(9) -0.2640(2) 0.34004(16) 0.0530(8) Uani 1 1 d . . . H71 H 0.2599 -0.2524 0.3634 0.064 Uiso 1 1 calc R . . C72 C 0.20265(8) -0.2168(2) 0.36098(14) 0.0430(7) Uani 1 1 d . . . H72 H 0.2044 -0.1738 0.3987 0.052 Uiso 1 1 calc R . . C73 C 0.08243(10) -0.0778(3) 0.08787(16) 0.0654(10) Uani 1 1 d . . . H73A H 0.0876 -0.0854 0.0400 0.098 Uiso 1 1 calc R . . H73B H 0.0614 -0.0301 0.0931 0.098 Uiso 1 1 calc R . . H73C H 0.0747 -0.1414 0.1064 0.098 Uiso 1 1 calc R . . C74 C 0.16692(11) -0.1237(3) 0.11557(16) 0.0663(10) Uani 1 1 d . . . H74A H 0.1710 -0.1247 0.0670 0.099 Uiso 1 1 calc R . . H74B H 0.1591 -0.1893 0.1304 0.099 Uiso 1 1 calc R . . H74C H 0.1911 -0.1044 0.1396 0.099 Uiso 1 1 calc R . . C75 C 0.14306(9) 0.0861(2) 0.09580(15) 0.0517(8) Uani 1 1 d . . . H75A H 0.1524 0.0738 0.0506 0.078 Uiso 1 1 calc R . . H75B H 0.1640 0.1155 0.1239 0.078 Uiso 1 1 calc R . . H75C H 0.1208 0.1312 0.0928 0.078 Uiso 1 1 calc R . . C76 C 0.05838(10) -0.2515(4) 0.27730(18) 0.0836(13) Uani 1 1 d . . . H76A H 0.0705 -0.2870 0.2406 0.125 Uiso 1 1 calc R . . H76B H 0.0552 -0.1821 0.2648 0.125 Uiso 1 1 calc R . . H76C H 0.0329 -0.2803 0.2855 0.125 Uiso 1 1 calc R . . C77 C 0.06103(9) -0.2245(2) 0.42857(15) 0.0521(8) Uani 1 1 d . . . H77A H 0.0786 -0.2106 0.4673 0.078 Uiso 1 1 calc R . . H77B H 0.0434 -0.2782 0.4399 0.078 Uiso 1 1 calc R . . H77C H 0.0458 -0.1655 0.4171 0.078 Uiso 1 1 calc R . . C78 C 0.10441(13) -0.3917(3) 0.3701(2) 0.0934(15) Uani 1 1 d . . . H78A H 0.1148 -0.4191 0.3288 0.140 Uiso 1 1 calc R . . H78B H 0.0816 -0.4298 0.3828 0.140 Uiso 1 1 calc R . . H78C H 0.1244 -0.3948 0.4065 0.140 Uiso 1 1 calc R . . C80 C 0.00322(10) 0.1669(3) 0.3858(2) 0.0681(10) Uani 1 1 d . . . H80A H -0.0070 0.1875 0.3407 0.082 Uiso 1 1 calc R . . H80B H -0.0187 0.1394 0.4106 0.082 Uiso 1 1 calc R . . C81 C 0.01858(10) 0.2531(3) 0.42185(19) 0.0694(10) Uani 1 1 d . . . H81A H 0.0246 0.2348 0.4693 0.083 Uiso 1 1 calc R . . H81B H -0.0017 0.3048 0.4216 0.083 Uiso 1 1 calc R . . C82 C 0.01881(12) 0.0162(3) 0.3304(2) 0.0814(12) Uani 1 1 d . . . H82A H 0.0401 -0.0286 0.3202 0.122 Uiso 1 1 calc R . . H82B H 0.0092 0.0483 0.2888 0.122 Uiso 1 1 calc R . . H82C H -0.0024 -0.0211 0.3500 0.122 Uiso 1 1 calc R . . C83 C 0.04305(10) 0.0426(3) 0.44225(18) 0.0754(12) Uani 1 1 d . . . H83A H 0.0534 0.0919 0.4741 0.113 Uiso 1 1 calc R . . H83B H 0.0628 -0.0080 0.4353 0.113 Uiso 1 1 calc R . . H83C H 0.0198 0.0121 0.4604 0.113 Uiso 1 1 calc R . . C84 C 0.07214(13) 0.3587(3) 0.4430(2) 0.0861(12) Uani 1 1 d . . . H84A H 0.0802 0.3201 0.4829 0.129 Uiso 1 1 calc R . . H84B H 0.0533 0.4089 0.4558 0.129 Uiso 1 1 calc R . . H84C H 0.0950 0.3906 0.4246 0.129 Uiso 1 1 calc R . . C85 C 0.04513(12) 0.3496(3) 0.33134(18) 0.0771(12) Uani 1 1 d . . . H85A H 0.0689 0.3802 0.3155 0.116 Uiso 1 1 calc R . . H85B H 0.0261 0.4008 0.3410 0.116 Uiso 1 1 calc R . . H85C H 0.0343 0.3054 0.2964 0.116 Uiso 1 1 calc R . . C90 C 0.24530(10) 0.2019(3) 0.3260(2) 0.0700(10) Uani 1 1 d . . . H90A H 0.2698 0.1794 0.3488 0.084 Uiso 1 1 calc R . . H90B H 0.2520 0.2243 0.2804 0.084 Uiso 1 1 calc R . . C91 C 0.23300(12) 0.2809(4) 0.3596(4) 0.152(3) Uani 1 1 d . . . H91A H 0.2479 0.3380 0.3435 0.183 Uiso 1 1 calc R . . H91B H 0.2410 0.2711 0.4075 0.183 Uiso 1 1 calc R . . C92 C 0.22399(13) 0.0789(5) 0.2506(3) 0.146(3) Uani 1 1 d . . . H92A H 0.2091 0.0179 0.2455 0.219 Uiso 1 1 calc R . . H92B H 0.2515 0.0657 0.2429 0.219 Uiso 1 1 calc R . . H92C H 0.2141 0.1275 0.2178 0.219 Uiso 1 1 calc R . . C93 C 0.23041(12) 0.0441(4) 0.3679(3) 0.148(3) Uani 1 1 d . . . H93A H 0.2154 -0.0161 0.3590 0.222 Uiso 1 1 calc R . . H93B H 0.2246 0.0696 0.4125 0.222 Uiso 1 1 calc R . . H93C H 0.2583 0.0295 0.3663 0.222 Uiso 1 1 calc R . . C94 C 0.18537(18) 0.3907(3) 0.3138(3) 0.139(2) Uani 1 1 d . . . H94A H 0.1582 0.4113 0.3161 0.208 Uiso 1 1 calc R . . H94B H 0.1907 0.3709 0.2676 0.208 Uiso 1 1 calc R . . H94C H 0.2024 0.4455 0.3273 0.208 Uiso 1 1 calc R . . C95 C 0.18415(16) 0.3389(5) 0.4253(2) 0.143(3) Uani 1 1 d . . . H95A H 0.1912 0.2853 0.4565 0.215 Uiso 1 1 calc R . . H95B H 0.1564 0.3535 0.4281 0.215 Uiso 1 1 calc R . . H95C H 0.1993 0.3977 0.4375 0.215 Uiso 1 1 calc R . . C100 C 0.48047(11) 0.4984(3) 0.4889(2) 0.0851(12) Uani 1 1 d . . . H10A H 0.4679 0.5494 0.5164 0.102 Uiso 1 1 calc R . . H10B H 0.4807 0.5260 0.4428 0.102 Uiso 1 1 calc R . . C101 C 0.45348(15) 0.4258(4) 0.4840(4) 0.157(3) Uani 1 1 d . . . H10C H 0.4545 0.3937 0.5287 0.188 Uiso 1 1 calc R . . H10D H 0.4643 0.3774 0.4525 0.188 Uiso 1 1 calc R . . C102 C 0.41321(13) 0.4311(3) 0.4653(3) 0.1000(15) Uani 1 1 d . . . H10E H 0.4001 0.3718 0.4810 0.150 Uiso 1 1 calc R . . H10F H 0.4101 0.4358 0.4162 0.150 Uiso 1 1 calc R . . H10G H 0.4018 0.4892 0.4860 0.150 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Li1 0.034(2) 0.036(2) 0.035(2) 0.001(2) 0.0050(19) 0.0061(19) Li2 0.031(2) 0.044(3) 0.035(2) -0.003(2) 0.0047(19) -0.002(2) Li3 0.038(3) 0.039(3) 0.039(2) 0.001(2) 0.001(2) -0.002(2) Li4 0.040(3) 0.042(3) 0.038(2) 0.004(2) 0.006(2) 0.006(2) N1 0.0326(12) 0.0298(12) 0.0266(11) 0.0012(9) 0.0073(9) 0.0017(9) N2 0.0264(11) 0.0301(12) 0.0263(11) -0.0017(9) 0.0041(9) 0.0006(9) N3 0.0437(13) 0.0299(12) 0.0328(12) 0.0012(10) 0.0027(10) -0.0038(10) N4 0.0347(12) 0.0316(12) 0.0281(11) 0.0049(9) 0.0004(9) 0.0027(10) N5 0.0341(12) 0.0331(12) 0.0284(11) 0.0024(10) 0.0023(9) 0.0013(10) N6 0.0289(12) 0.0306(12) 0.0360(12) 0.0034(10) -0.0005(9) 0.0014(9) N30 0.0324(13) 0.0452(14) 0.0441(13) -0.0002(11) 0.0002(10) 0.0057(11) N31 0.0443(15) 0.0411(15) 0.0676(17) -0.0071(13) 0.0044(13) 0.0037(12) N40 0.0357(13) 0.0494(15) 0.0362(13) -0.0009(11) 0.0028(10) 0.0030(11) N41 0.0435(15) 0.0493(15) 0.0476(14) -0.0064(12) -0.0029(12) -0.0055(12) N80 0.0429(15) 0.0542(17) 0.0603(17) 0.0110(14) 0.0156(13) 0.0031(13) N81 0.0513(16) 0.0520(16) 0.0528(16) -0.0006(13) 0.0054(13) 0.0073(13) N90 0.0367(14) 0.0462(15) 0.0620(17) -0.0002(13) 0.0012(12) 0.0006(11) N91 0.0527(16) 0.0487(16) 0.0527(15) -0.0036(13) 0.0090(13) -0.0037(13) Si1 0.0389(4) 0.0436(5) 0.0283(4) -0.0095(3) 0.0050(3) 0.0011(4) Si2 0.0609(6) 0.0389(5) 0.0384(4) 0.0036(4) 0.0038(4) 0.0143(4) Si3 0.0412(4) 0.0441(5) 0.0273(4) -0.0014(3) 0.0020(3) 0.0022(4) Si4 0.0408(5) 0.0426(5) 0.0502(5) 0.0011(4) 0.0041(4) -0.0108(4) C1 0.0344(14) 0.0312(14) 0.0270(13) -0.0006(11) 0.0024(11) 0.0005(11) C2 0.0244(13) 0.0295(14) 0.0267(12) 0.0012(11) 0.0027(10) 0.0048(11) C3 0.0223(13) 0.0302(14) 0.0268(12) -0.0025(11) 0.0013(10) 0.0021(10) C4 0.0302(14) 0.0299(14) 0.0265(13) 0.0002(11) 0.0045(11) -0.0002(11) C5 0.0249(13) 0.0371(15) 0.0283(13) 0.0028(11) 0.0020(10) 0.0013(11) C6 0.0228(13) 0.0349(15) 0.0266(13) -0.0016(11) 0.0030(10) 0.0022(11) C7 0.0304(14) 0.0384(16) 0.0332(14) -0.0066(12) 0.0014(11) 0.0033(12) C8 0.0336(15) 0.0571(19) 0.0278(14) -0.0071(13) 0.0043(12) 0.0037(13) C9 0.0352(16) 0.061(2) 0.0264(14) 0.0056(13) 0.0069(12) 0.0000(14) C10 0.0314(15) 0.0410(16) 0.0355(15) 0.0057(12) 0.0047(12) -0.0005(12) C11 0.0314(14) 0.0344(15) 0.0232(12) -0.0037(11) 0.0004(11) -0.0036(11) C12 0.0419(16) 0.0393(16) 0.0324(14) 0.0024(12) 0.0022(12) -0.0006(13) C13 0.063(2) 0.053(2) 0.0344(16) 0.0091(14) 0.0045(15) -0.0121(16) C14 0.054(2) 0.077(2) 0.0332(16) 0.0008(16) 0.0126(14) -0.0246(18) C15 0.0349(16) 0.073(2) 0.0371(16) -0.0078(16) 0.0086(13) -0.0045(15) C16 0.0339(15) 0.0474(17) 0.0265(13) -0.0013(12) 0.0022(11) 0.0000(13) C17 0.0538(19) 0.0350(16) 0.0323(14) 0.0095(13) 0.0005(13) -0.0077(14) C18 0.0436(18) 0.054(2) 0.0510(18) 0.0189(15) -0.0085(15) -0.0160(15) C19 0.050(2) 0.089(3) 0.058(2) 0.017(2) -0.0065(17) -0.0228(19) C20 0.079(3) 0.093(3) 0.059(2) 0.016(2) -0.021(2) -0.048(3) C21 0.105(3) 0.063(2) 0.056(2) -0.0021(19) -0.017(2) -0.035(2) C22 0.081(2) 0.0431(19) 0.0477(18) -0.0033(15) -0.0072(17) -0.0109(17) C23 0.083(2) 0.057(2) 0.0280(15) -0.0033(14) 0.0031(15) -0.0046(18) C24 0.060(2) 0.055(2) 0.0414(17) -0.0143(15) -0.0021(15) -0.0082(16) C25 0.049(2) 0.084(3) 0.063(2) -0.0379(19) 0.0095(17) 0.0048(18) C26 0.085(3) 0.113(3) 0.054(2) 0.002(2) 0.012(2) 0.053(3) C27 0.131(4) 0.0353(19) 0.064(2) 0.0051(17) -0.022(2) 0.005(2) C28 0.0447(18) 0.0510(19) 0.0542(19) 0.0120(15) -0.0028(15) 0.0092(15) C30 0.0414(18) 0.056(2) 0.077(2) -0.0060(18) -0.0042(17) 0.0111(16) C31 0.0438(19) 0.055(2) 0.082(2) 0.0057(18) -0.0032(17) 0.0156(16) C32 0.044(2) 0.067(2) 0.090(3) 0.019(2) 0.0091(18) -0.0052(17) C33 0.054(2) 0.058(2) 0.0440(17) -0.0033(15) -0.0102(15) 0.0040(16) C34 0.097(3) 0.077(3) 0.088(3) -0.007(2) 0.027(3) 0.021(2) C35 0.064(2) 0.045(2) 0.083(3) -0.0015(18) -0.0048(19) 0.0009(17) C40 0.0302(16) 0.070(2) 0.064(2) -0.0050(18) -0.0039(15) -0.0048(15) C41 0.0422(18) 0.064(2) 0.061(2) -0.0137(17) -0.0085(15) -0.0079(16) C42 0.058(2) 0.061(2) 0.056(2) 0.0041(17) -0.0031(16) 0.0146(17) C43 0.056(2) 0.088(3) 0.0414(18) 0.0122(18) 0.0044(15) 0.0110(19) C44 0.091(3) 0.068(3) 0.073(3) 0.011(2) -0.002(2) -0.033(2) C45 0.073(3) 0.071(3) 0.089(3) -0.033(2) -0.009(2) 0.011(2) C51 0.0332(14) 0.0325(14) 0.0305(13) 0.0030(12) 0.0017(11) -0.0012(12) C52 0.0220(13) 0.0355(15) 0.0291(13) 0.0047(12) 0.0020(10) -0.0011(11) C53 0.0248(13) 0.0330(14) 0.0281(13) 0.0026(11) 0.0022(10) 0.0003(11) C54 0.0246(13) 0.0357(15) 0.0315(14) 0.0022(12) 0.0019(11) -0.0008(11) C55 0.0258(14) 0.0402(16) 0.0312(14) 0.0064(12) 0.0017(11) 0.0015(11) C56 0.0303(14) 0.0400(16) 0.0288(13) 0.0037(12) 0.0043(11) 0.0028(12) C57 0.0467(17) 0.0466(17) 0.0324(15) -0.0006(13) 0.0013(13) 0.0018(14) C58 0.0483(18) 0.065(2) 0.0277(14) -0.0010(14) -0.0024(13) 0.0023(15) C59 0.0426(17) 0.061(2) 0.0319(15) 0.0118(14) -0.0046(13) -0.0008(15) C60 0.0354(15) 0.0456(17) 0.0387(16) 0.0106(13) -0.0018(12) 0.0005(13) C61 0.0347(15) 0.0387(16) 0.0268(13) 0.0027(12) 0.0066(11) 0.0069(12) C62 0.0325(15) 0.0422(16) 0.0359(15) 0.0046(13) 0.0046(12) 0.0040(12) C63 0.0359(16) 0.064(2) 0.0393(16) 0.0052(15) -0.0014(13) 0.0121(15) C64 0.0512(19) 0.065(2) 0.0360(16) 0.0125(15) 0.0030(14) 0.0224(17) C65 0.064(2) 0.0421(18) 0.0437(17) 0.0133(14) 0.0100(16) 0.0108(16) C66 0.0485(18) 0.0382(16) 0.0393(16) 0.0056(13) 0.0034(13) 0.0028(13) C67 0.0341(15) 0.0306(14) 0.0329(14) 0.0053(12) -0.0010(11) 0.0016(11) C68 0.0346(15) 0.0436(17) 0.0393(15) 0.0007(13) -0.0067(12) 0.0027(13) C69 0.0437(17) 0.0478(18) 0.0396(16) -0.0071(14) -0.0025(13) 0.0051(14) C70 0.0375(17) 0.057(2) 0.0535(18) -0.0106(16) -0.0004(14) 0.0122(15) C71 0.0344(17) 0.066(2) 0.0582(19) -0.0184(17) -0.0077(14) 0.0089(15) C72 0.0358(16) 0.0515(18) 0.0412(16) -0.0093(14) -0.0060(13) 0.0082(14) C73 0.073(2) 0.077(3) 0.0451(19) -0.0124(18) -0.0105(17) -0.011(2) C74 0.084(3) 0.072(2) 0.0441(19) -0.0076(17) 0.0106(18) 0.028(2) C75 0.056(2) 0.061(2) 0.0388(16) 0.0097(15) 0.0141(15) 0.0014(16) C76 0.046(2) 0.144(4) 0.060(2) -0.014(2) -0.0012(17) -0.036(2) C77 0.0409(17) 0.058(2) 0.0572(19) 0.0104(16) 0.0040(15) -0.0109(15) C78 0.110(3) 0.040(2) 0.134(4) 0.006(2) 0.052(3) -0.014(2) C80 0.0424(19) 0.076(3) 0.087(3) 0.013(2) 0.0127(18) 0.0088(18) C81 0.053(2) 0.079(3) 0.078(3) 0.001(2) 0.0191(19) 0.018(2) C82 0.073(3) 0.079(3) 0.094(3) 0.003(2) 0.020(2) -0.024(2) C83 0.057(2) 0.094(3) 0.077(3) 0.037(2) 0.027(2) 0.015(2) C84 0.104(3) 0.084(3) 0.070(3) -0.018(2) 0.001(2) -0.002(3) C85 0.096(3) 0.074(3) 0.062(2) 0.008(2) 0.011(2) 0.031(2) C90 0.0405(19) 0.074(3) 0.096(3) -0.012(2) 0.0040(19) -0.0053(18) C91 0.048(3) 0.086(3) 0.325(9) -0.088(5) 0.042(4) -0.026(2) C92 0.059(3) 0.231(7) 0.149(5) -0.129(5) 0.023(3) -0.018(4) C93 0.050(3) 0.125(4) 0.268(7) 0.131(5) -0.002(3) 0.015(3) C94 0.199(6) 0.069(3) 0.141(5) 0.043(3) -0.084(4) -0.058(4) C95 0.131(5) 0.234(7) 0.065(3) -0.044(4) 0.011(3) -0.070(5) C100 0.067(3) 0.073(3) 0.115(3) -0.010(2) -0.005(3) 0.006(2) C101 0.077(4) 0.103(4) 0.286(9) 0.033(5) -0.047(4) -0.028(3) C102 0.086(3) 0.094(3) 0.118(4) 0.011(3) -0.017(3) -0.011(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Li1 N1 2.036(5) . ? Li1 N30 2.096(5) . ? Li1 N2 2.102(5) . ? Li1 N31 2.187(5) . ? Li1 C3 2.619(5) . ? Li1 C2 2.626(5) . ? Li1 Li2 2.720(6) . ? Li2 N2 2.027(5) . ? Li2 N1 2.074(5) . ? Li2 N40 2.101(5) . ? Li2 N41 2.149(5) . ? Li2 C3 2.595(5) . ? Li2 C2 2.681(5) . ? Li3 N4 2.049(5) . ? Li3 N5 2.090(5) . ? Li3 N90 2.118(5) . ? Li3 N91 2.188(5) . ? Li3 C52 2.607(5) . ? Li3 C53 2.615(5) . ? Li3 Li4 2.732(6) . ? Li4 N5 2.080(5) . ? Li4 N4 2.088(5) . ? Li4 N80 2.112(5) . ? Li4 N81 2.224(5) . ? Li4 C53 2.647(5) . ? Li4 C52 2.734(5) . ? N1 C2 1.392(3) . ? N1 C11 1.400(3) . ? N2 C6 1.378(3) . ? N2 C3 1.393(3) . ? N3 C17 1.419(4) . ? N3 C4 1.451(3) . ? N3 Si2 1.750(2) . ? N4 C61 1.397(3) . ? N4 C52 1.399(3) . ? N5 C56 1.381(3) . ? N5 C53 1.395(3) . ? N6 C67 1.422(3) . ? N6 C54 1.440(3) . ? N6 Si4 1.751(2) . ? N30 C30 1.466(4) . ? N30 C33 1.467(4) . ? N30 C32 1.470(4) . ? N31 C34 1.446(4) . ? N31 C35 1.462(4) . ? N31 C31 1.508(4) . ? N40 C42 1.465(4) . ? N40 C43 1.465(4) . ? N40 C40 1.470(4) . ? N41 C44 1.462(4) . ? N41 C45 1.466(4) . ? N41 C41 1.470(4) . ? N80 C82 1.449(4) . ? N80 C83 1.464(4) . ? N80 C80 1.469(4) . ? N81 C85 1.453(4) . ? N81 C84 1.461(4) . ? N81 C81 1.484(4) . ? N90 C92 1.437(5) . ? N90 C93 1.438(5) . ? N90 C90 1.453(4) . ? N91 C94 1.420(5) . ? N91 C95 1.432(5) . ? N91 C91 1.452(5) . ? Si1 C1 1.853(2) . ? Si1 C23 1.872(3) . ? Si1 C24 1.877(3) . ? Si1 C25 1.878(3) . ? Si2 C28 1.849(3) . ? Si2 C27 1.866(4) . ? Si2 C26 1.876(3) . ? Si3 C51 1.845(3) . ? Si3 C75 1.871(3) . ? Si3 C74 1.876(3) . ? Si3 C73 1.881(3) . ? Si4 C77 1.862(3) . ? Si4 C76 1.864(4) . ? Si4 C78 1.865(4) . ? C1 C2 1.363(3) . ? C1 H1 0.9500 . ? C2 C3 1.509(3) . ? C3 C4 1.399(3) . ? C4 C5 1.425(3) . ? C5 C10 1.408(3) . ? C5 C6 1.422(4) . ? C6 C7 1.403(3) . ? C7 C8 1.383(4) . ? C7 H7 0.9500 . ? C8 C9 1.401(4) . ? C8 H8 0.9500 . ? C9 C10 1.374(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C16 1.402(4) . ? C11 C12 1.402(4) . ? C12 C13 1.378(4) . ? C12 H12 0.9500 . ? C13 C14 1.381(4) . ? C13 H13 0.9500 . ? C14 C15 1.381(4) . ? C14 H14 0.9500 . ? C15 C16 1.385(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.370(4) . ? C17 C22 1.403(4) . ? C18 C19 1.384(4) . ? C18 H18 0.9500 . ? C19 C20 1.391(5) . ? C19 H19 0.9500 . ? C20 C21 1.372(6) . ? C20 H20 0.9500 . ? C21 C22 1.386(5) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C30 C31 1.469(4) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C40 C41 1.499(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C51 C52 1.366(3) . ? C51 H51 0.9500 . ? C52 C53 1.499(3) . ? C53 C54 1.409(3) . ? C54 C55 1.426(3) . ? C55 C60 1.408(4) . ? C55 C56 1.425(4) . ? C56 C57 1.399(4) . ? C57 C58 1.382(4) . ? C57 H57 0.9500 . ? C58 C59 1.402(4) . ? C58 H58 0.9500 . ? C59 C60 1.375(4) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.401(4) . ? C61 C62 1.404(4) . ? C62 C63 1.385(4) . ? C62 H62 0.9500 . ? C63 C64 1.385(4) . ? C63 H63 0.9500 . ? C64 C65 1.381(4) . ? C64 H64 0.9500 . ? C65 C66 1.389(4) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.392(4) . ? C67 C72 1.394(4) . ? C68 C69 1.393(4) . ? C68 H68 0.9500 . ? C69 C70 1.371(4) . ? C69 H69 0.9500 . ? C70 C71 1.380(4) . ? C70 H70 0.9500 . ? C71 C72 1.383(4) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C80 C81 1.462(5) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C90 C91 1.340(5) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C100 C101 1.356(6) . ? C100 C100 1.400(7) 3_666 ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 C102 1.423(6) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C102 H10G 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Li1 N30 114.4(2) . . ? N1 Li1 N2 77.74(17) . . ? N30 Li1 N2 119.5(2) . . ? N1 Li1 N31 134.9(2) . . ? N30 Li1 N31 84.79(18) . . ? N2 Li1 N31 129.6(2) . . ? N1 Li1 C3 59.81(13) . . ? N30 Li1 C3 100.72(19) . . ? N2 Li1 C3 32.01(10) . . ? N31 Li1 C3 160.4(2) . . ? N1 Li1 C2 31.65(10) . . ? N30 Li1 C2 97.33(18) . . ? N2 Li1 C2 61.65(13) . . ? N31 Li1 C2 165.3(2) . . ? C3 Li1 C2 33.44(9) . . ? N1 Li1 Li2 49.15(14) . . ? N30 Li1 Li2 157.0(2) . . ? N2 Li1 Li2 47.61(14) . . ? N31 Li1 Li2 118.2(2) . . ? C3 Li1 Li2 58.13(14) . . ? C2 Li1 Li2 60.18(14) . . ? N2 Li2 N1 78.59(17) . . ? N2 Li2 N40 114.1(2) . . ? N1 Li2 N40 122.4(2) . . ? N2 Li2 N41 132.2(2) . . ? N1 Li2 N41 129.5(2) . . ? N40 Li2 N41 84.68(18) . . ? N2 Li2 C3 32.20(10) . . ? N1 Li2 C3 59.92(13) . . ? N40 Li2 C3 100.44(19) . . ? N41 Li2 C3 164.2(2) . . ? N2 Li2 C2 61.26(13) . . ? N1 Li2 C2 30.80(10) . . ? N40 Li2 C2 104.03(19) . . ? N41 Li2 C2 159.7(2) . . ? C3 Li2 C2 33.18(9) . . ? N2 Li2 Li1 49.99(14) . . ? N1 Li2 Li1 47.96(14) . . ? N40 Li2 Li1 159.3(2) . . ? N41 Li2 Li1 115.7(2) . . ? C3 Li2 Li1 58.97(14) . . ? C2 Li2 Li1 58.16(14) . . ? N4 Li3 N5 78.07(17) . . ? N4 Li3 N90 122.7(2) . . ? N5 Li3 N90 111.1(2) . . ? N4 Li3 N91 133.8(2) . . ? N5 Li3 N91 129.1(2) . . ? N90 Li3 N91 85.32(19) . . ? N4 Li3 C52 32.23(10) . . ? N5 Li3 C52 61.98(14) . . ? N90 Li3 C52 100.38(19) . . ? N91 Li3 C52 164.9(2) . . ? N4 Li3 C53 59.89(14) . . ? N5 Li3 C53 32.09(10) . . ? N90 Li3 C53 97.60(19) . . ? N91 Li3 C53 160.4(2) . . ? C52 Li3 C53 33.36(9) . . ? N4 Li3 Li4 49.27(15) . . ? N5 Li3 Li4 48.90(14) . . ? N90 Li3 Li4 156.8(2) . . ? N91 Li3 Li4 115.9(2) . . ? C52 Li3 Li4 61.55(15) . . ? C53 Li3 Li4 59.28(14) . . ? N5 Li4 N4 77.45(17) . . ? N5 Li4 N80 111.5(2) . . ? N4 Li4 N80 120.9(2) . . ? N5 Li4 N81 137.6(2) . . ? N4 Li4 N81 130.4(2) . . ? N80 Li4 N81 83.00(18) . . ? N5 Li4 C53 31.53(10) . . ? N4 Li4 C53 58.95(13) . . ? N80 Li4 C53 97.89(19) . . ? N81 Li4 C53 168.2(2) . . ? N5 Li4 Li3 49.22(15) . . ? N4 Li4 Li3 48.06(14) . . ? N80 Li4 Li3 156.0(2) . . ? N81 Li4 Li3 120.7(2) . . ? C53 Li4 Li3 58.16(14) . . ? N5 Li4 C52 59.60(13) . . ? N4 Li4 C52 30.10(10) . . ? N80 Li4 C52 102.6(2) . . ? N81 Li4 C52 158.9(2) . . ? C53 Li4 C52 32.30(9) . . ? Li3 Li4 C52 56.97(14) . . ? C2 N1 C11 121.0(2) . . ? C2 N1 Li1 98.23(19) . . ? C11 N1 Li1 134.4(2) . . ? C2 N1 Li2 99.49(19) . . ? C11 N1 Li2 109.90(19) . . ? Li1 N1 Li2 82.88(18) . . ? C6 N2 C3 105.76(19) . . ? C6 N2 Li2 131.3(2) . . ? C3 N2 Li2 96.97(18) . . ? C6 N2 Li1 135.88(19) . . ? C3 N2 Li1 94.88(18) . . ? Li2 N2 Li1 82.40(19) . . ? C17 N3 C4 116.4(2) . . ? C17 N3 Si2 122.80(18) . . ? C4 N3 Si2 120.43(17) . . ? C61 N4 C52 120.8(2) . . ? C61 N4 Li3 137.1(2) . . ? C52 N4 Li3 96.41(19) . . ? C61 N4 Li4 107.4(2) . . ? C52 N4 Li4 101.45(19) . . ? Li3 N4 Li4 82.67(19) . . ? C56 N5 C53 105.5(2) . . ? C56 N5 Li4 131.5(2) . . ? C53 N5 Li4 97.2(2) . . ? C56 N5 Li3 136.1(2) . . ? C53 N5 Li3 95.17(19) . . ? Li4 N5 Li3 81.88(19) . . ? C67 N6 C54 118.1(2) . . ? C67 N6 Si4 119.79(17) . . ? C54 N6 Si4 121.14(16) . . ? C30 N30 C33 111.9(2) . . ? C30 N30 C32 109.6(2) . . ? C33 N30 C32 108.4(3) . . ? C30 N30 Li1 107.0(2) . . ? C33 N30 Li1 106.3(2) . . ? C32 N30 Li1 113.7(2) . . ? C34 N31 C35 109.6(3) . . ? C34 N31 C31 112.2(3) . . ? C35 N31 C31 107.0(3) . . ? C34 N31 Li1 103.3(2) . . ? C35 N31 Li1 122.4(2) . . ? C31 N31 Li1 102.2(2) . . ? C42 N40 C43 109.0(2) . . ? C42 N40 C40 109.7(2) . . ? C43 N40 C40 112.0(2) . . ? C42 N40 Li2 119.8(2) . . ? C43 N40 Li2 101.3(2) . . ? C40 N40 Li2 104.8(2) . . ? C44 N41 C45 110.3(3) . . ? C44 N41 C41 110.4(3) . . ? C45 N41 C41 108.9(2) . . ? C44 N41 Li2 103.1(2) . . ? C45 N41 Li2 118.0(2) . . ? C41 N41 Li2 106.0(2) . . ? C82 N80 C83 109.0(3) . . ? C82 N80 C80 110.4(3) . . ? C83 N80 C80 111.5(3) . . ? C82 N80 Li4 118.6(2) . . ? C83 N80 Li4 99.0(2) . . ? C80 N80 Li4 107.9(2) . . ? C85 N81 C84 109.3(3) . . ? C85 N81 C81 111.7(3) . . ? C84 N81 C81 106.6(3) . . ? C85 N81 Li4 106.5(2) . . ? C84 N81 Li4 119.1(3) . . ? C81 N81 Li4 103.5(2) . . ? C92 N90 C93 111.7(4) . . ? C92 N90 C90 108.4(3) . . ? C93 N90 C90 109.7(3) . . ? C92 N90 Li3 112.3(3) . . ? C93 N90 Li3 109.7(3) . . ? C90 N90 Li3 104.8(2) . . ? C94 N91 C95 109.3(4) . . ? C94 N91 C91 111.4(4) . . ? C95 N91 C91 106.1(4) . . ? C94 N91 Li3 117.9(3) . . ? C95 N91 Li3 110.0(3) . . ? C91 N91 Li3 101.4(2) . . ? C1 Si1 C23 118.04(13) . . ? C1 Si1 C24 104.60(13) . . ? C23 Si1 C24 106.55(15) . . ? C1 Si1 C25 113.84(14) . . ? C23 Si1 C25 107.41(17) . . ? C24 Si1 C25 105.39(15) . . ? N3 Si2 C28 110.35(12) . . ? N3 Si2 C27 109.23(15) . . ? C28 Si2 C27 107.59(15) . . ? N3 Si2 C26 112.58(14) . . ? C28 Si2 C26 107.72(17) . . ? C27 Si2 C26 109.24(19) . . ? C51 Si3 C75 117.25(13) . . ? C51 Si3 C74 104.68(13) . . ? C75 Si3 C74 105.79(16) . . ? C51 Si3 C73 113.18(14) . . ? C75 Si3 C73 108.84(16) . . ? C74 Si3 C73 106.17(17) . . ? N6 Si4 C77 111.17(12) . . ? N6 Si4 C76 111.72(14) . . ? C77 Si4 C76 108.60(16) . . ? N6 Si4 C78 109.14(16) . . ? C77 Si4 C78 106.10(17) . . ? C76 Si4 C78 110.0(2) . . ? C2 C1 Si1 138.6(2) . . ? C2 C1 H1 110.7 . . ? Si1 C1 H1 110.7 . . ? C1 C2 N1 129.4(2) . . ? C1 C2 C3 120.5(2) . . ? N1 C2 C3 109.86(19) . . ? C1 C2 Li1 141.8(2) . . ? N1 C2 Li1 50.13(14) . . ? C3 C2 Li1 73.03(15) . . ? C1 C2 Li2 154.2(2) . . ? N1 C2 Li2 49.71(15) . . ? C3 C2 Li2 70.27(16) . . ? Li1 C2 Li2 61.66(15) . . ? N2 C3 C4 111.0(2) . . ? N2 C3 C2 116.2(2) . . ? C4 C3 C2 132.8(2) . . ? N2 C3 Li2 50.84(14) . . ? C4 C3 Li2 139.1(2) . . ? C2 C3 Li2 76.56(16) . . ? N2 C3 Li1 53.11(15) . . ? C4 C3 Li1 141.98(19) . . ? C2 C3 Li1 73.53(16) . . ? Li2 C3 Li1 62.90(15) . . ? C3 C4 C5 106.6(2) . . ? C3 C4 N3 129.5(2) . . ? C5 C4 N3 123.9(2) . . ? C10 C5 C6 119.9(2) . . ? C10 C5 C4 134.4(2) . . ? C6 C5 C4 105.7(2) . . ? N2 C6 C7 128.8(2) . . ? N2 C6 C5 110.9(2) . . ? C7 C6 C5 120.3(2) . . ? C8 C7 C6 118.4(3) . . ? C8 C7 H7 120.8 . . ? C6 C7 H7 120.8 . . ? C7 C8 C9 121.4(2) . . ? C7 C8 H8 119.3 . . ? C9 C8 H8 119.3 . . ? C10 C9 C8 121.2(2) . . ? C10 C9 H9 119.4 . . ? C8 C9 H9 119.4 . . ? C9 C10 C5 118.8(3) . . ? C9 C10 H10 120.6 . . ? C5 C10 H10 120.6 . . ? N1 C11 C16 123.6(2) . . ? N1 C11 C12 119.2(2) . . ? C16 C11 C12 116.7(2) . . ? C13 C12 C11 121.9(3) . . ? C13 C12 H12 119.0 . . ? C11 C12 H12 119.0 . . ? C12 C13 C14 120.5(3) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C15 118.8(3) . . ? C13 C14 H14 120.6 . . ? C15 C14 H14 120.6 . . ? C14 C15 C16 121.2(3) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C15 C16 C11 120.9(3) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C18 C17 C22 117.9(3) . . ? C18 C17 N3 122.3(3) . . ? C22 C17 N3 119.9(3) . . ? C17 C18 C19 122.3(3) . . ? C17 C18 H18 118.9 . . ? C19 C18 H18 118.9 . . ? C18 C19 C20 119.4(4) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C21 C20 C19 119.3(3) . . ? C21 C20 H20 120.3 . . ? C19 C20 H20 120.3 . . ? C20 C21 C22 120.9(4) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C21 C22 C17 120.3(4) . . ? C21 C22 H22 119.9 . . ? C17 C22 H22 119.9 . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si1 C24 H24A 109.5 . . ? Si1 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si1 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si1 C25 H25A 109.5 . . ? Si1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si2 C27 H27A 109.5 . . ? Si2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si2 C28 H28A 109.5 . . ? Si2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N30 C30 C31 111.5(3) . . ? N30 C30 H30A 109.3 . . ? C31 C30 H30A 109.3 . . ? N30 C30 H30B 109.3 . . ? C31 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C30 C31 N31 113.1(3) . . ? C30 C31 H31A 108.9 . . ? N31 C31 H31A 108.9 . . ? C30 C31 H31B 108.9 . . ? N31 C31 H31B 108.9 . . ? H31A C31 H31B 107.8 . . ? N30 C32 H32A 109.5 . . ? N30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N30 C33 H33A 109.5 . . ? N30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? N30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N31 C34 H34A 109.5 . . ? N31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? N31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N31 C35 H35A 109.5 . . ? N31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N40 C40 C41 111.8(2) . . ? N40 C40 H40A 109.3 . . ? C41 C40 H40A 109.3 . . ? N40 C40 H40B 109.3 . . ? C41 C40 H40B 109.3 . . ? H40A C40 H40B 107.9 . . ? N41 C41 C40 112.4(2) . . ? N41 C41 H41A 109.1 . . ? C40 C41 H41A 109.1 . . ? N41 C41 H41B 109.1 . . ? C40 C41 H41B 109.1 . . ? H41A C41 H41B 107.9 . . ? N40 C42 H42A 109.5 . . ? N40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? N40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N40 C43 H43A 109.5 . . ? N40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? N40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N41 C44 H44A 109.5 . . ? N41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? N41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N41 C45 H45A 109.5 . . ? N41 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? N41 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C52 C51 Si3 136.6(2) . . ? C52 C51 H51 111.7 . . ? Si3 C51 H51 111.7 . . ? C51 C52 N4 128.9(2) . . ? C51 C52 C53 120.5(2) . . ? N4 C52 C53 110.3(2) . . ? C51 C52 Li3 139.1(2) . . ? N4 C52 Li3 51.36(16) . . ? C53 C52 Li3 73.62(17) . . ? C51 C52 Li4 156.7(2) . . ? N4 C52 Li4 48.45(15) . . ? C53 C52 Li4 70.64(16) . . ? Li3 C52 Li4 61.48(15) . . ? N5 C53 C54 111.4(2) . . ? N5 C53 C52 116.3(2) . . ? C54 C53 C52 132.3(2) . . ? N5 C53 Li3 52.74(15) . . ? C54 C53 Li3 142.9(2) . . ? C52 C53 Li3 73.02(17) . . ? N5 C53 Li4 51.23(15) . . ? C54 C53 Li4 138.99(19) . . ? C52 C53 Li4 77.07(17) . . ? Li3 C53 Li4 62.56(15) . . ? C53 C54 C55 106.0(2) . . ? C53 C54 N6 129.2(2) . . ? C55 C54 N6 124.7(2) . . ? C60 C55 C56 119.8(2) . . ? C60 C55 C54 134.1(3) . . ? C56 C55 C54 106.1(2) . . ? N5 C56 C57 128.6(2) . . ? N5 C56 C55 111.0(2) . . ? C57 C56 C55 120.4(2) . . ? C58 C57 C56 118.6(3) . . ? C58 C57 H57 120.7 . . ? C56 C57 H57 120.7 . . ? C57 C58 C59 121.2(3) . . ? C57 C58 H58 119.4 . . ? C59 C58 H58 119.4 . . ? C60 C59 C58 121.4(3) . . ? C60 C59 H59 119.3 . . ? C58 C59 H59 119.3 . . ? C59 C60 C55 118.7(3) . . ? C59 C60 H60 120.7 . . ? C55 C60 H60 120.7 . . ? N4 C61 C66 118.9(2) . . ? N4 C61 C62 124.2(2) . . ? C66 C61 C62 116.5(2) . . ? C63 C62 C61 121.5(3) . . ? C63 C62 H62 119.2 . . ? C61 C62 H62 119.2 . . ? C62 C63 C64 120.8(3) . . ? C62 C63 H63 119.6 . . ? C64 C63 H63 119.6 . . ? C65 C64 C63 118.7(3) . . ? C65 C64 H64 120.6 . . ? C63 C64 H64 120.6 . . ? C64 C65 C66 120.7(3) . . ? C64 C65 H65 119.7 . . ? C66 C65 H65 119.7 . . ? C65 C66 C61 121.7(3) . . ? C65 C66 H66 119.2 . . ? C61 C66 H66 119.2 . . ? C68 C67 C72 117.5(2) . . ? C68 C67 N6 120.4(2) . . ? C72 C67 N6 122.1(2) . . ? C67 C68 C69 121.1(3) . . ? C67 C68 H68 119.4 . . ? C69 C68 H68 119.4 . . ? C70 C69 C68 120.7(3) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 118.7(3) . . ? C69 C70 H70 120.7 . . ? C71 C70 H70 120.7 . . ? C70 C71 C72 121.2(3) . . ? C70 C71 H71 119.4 . . ? C72 C71 H71 119.4 . . ? C71 C72 C67 120.8(3) . . ? C71 C72 H72 119.6 . . ? C67 C72 H72 119.6 . . ? Si3 C73 H73A 109.5 . . ? Si3 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? Si3 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? Si3 C74 H74A 109.5 . . ? Si3 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? Si3 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? Si3 C75 H75A 109.5 . . ? Si3 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? Si3 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? Si4 C76 H76A 109.5 . . ? Si4 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? Si4 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? Si4 C77 H77A 109.5 . . ? Si4 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? Si4 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? Si4 C78 H78A 109.5 . . ? Si4 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? Si4 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C81 C80 N80 112.5(3) . . ? C81 C80 H80A 109.1 . . ? N80 C80 H80A 109.1 . . ? C81 C80 H80B 109.1 . . ? N80 C80 H80B 109.1 . . ? H80A C80 H80B 107.8 . . ? C80 C81 N81 113.1(3) . . ? C80 C81 H81A 109.0 . . ? N81 C81 H81A 109.0 . . ? C80 C81 H81B 109.0 . . ? N81 C81 H81B 109.0 . . ? H81A C81 H81B 107.8 . . ? N80 C82 H82A 109.5 . . ? N80 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? N80 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N80 C83 H83A 109.5 . . ? N80 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? N80 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? N81 C84 H84A 109.5 . . ? N81 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? N81 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N81 C85 H85A 109.5 . . ? N81 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? N81 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C91 C90 N90 119.9(3) . . ? C91 C90 H90A 107.4 . . ? N90 C90 H90A 107.4 . . ? C91 C90 H90B 107.4 . . ? N90 C90 H90B 107.4 . . ? H90A C90 H90B 106.9 . . ? C90 C91 N91 121.9(4) . . ? C90 C91 H91A 106.8 . . ? N91 C91 H91A 106.8 . . ? C90 C91 H91B 106.8 . . ? N91 C91 H91B 106.8 . . ? H91A C91 H91B 106.7 . . ? N90 C92 H92A 109.5 . . ? N90 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? N90 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? N90 C93 H93A 109.5 . . ? N90 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? N90 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? N91 C94 H94A 109.5 . . ? N91 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? N91 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? N91 C95 H95A 109.5 . . ? N91 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? N91 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C101 C100 C100 133.8(5) . 3_666 ? C101 C100 H10A 103.8 . . ? C100 C100 H10A 103.8 3_666 . ? C101 C100 H10B 103.8 . . ? C100 C100 H10B 103.8 3_666 . ? H10A C100 H10B 105.4 . . ? C100 C101 C102 129.8(5) . . ? C100 C101 H10C 104.8 . . ? C102 C101 H10C 104.8 . . ? C100 C101 H10D 104.8 . . ? C102 C101 H10D 104.8 . . ? H10C C101 H10D 105.8 . . ? C101 C102 H10E 109.5 . . ? C101 C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C101 C102 H10G 109.5 . . ? H10E C102 H10G 109.5 . . ? H10F C102 H10G 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Li1 Li2 N2 -114.1(2) . . . . ? N30 Li1 Li2 N2 -63.8(6) . . . . ? N31 Li1 Li2 N2 119.4(3) . . . . ? C3 Li1 Li2 N2 -38.34(12) . . . . ? C2 Li1 Li2 N2 -77.42(16) . . . . ? N30 Li1 Li2 N1 50.3(5) . . . . ? N2 Li1 Li2 N1 114.1(2) . . . . ? N31 Li1 Li2 N1 -126.5(3) . . . . ? C3 Li1 Li2 N1 75.81(16) . . . . ? C2 Li1 Li2 N1 36.72(12) . . . . ? N1 Li1 Li2 N40 -69.9(6) . . . . ? N30 Li1 Li2 N40 -19.6(11) . . . . ? N2 Li1 Li2 N40 44.3(6) . . . . ? N31 Li1 Li2 N40 163.6(5) . . . . ? C3 Li1 Li2 N40 5.9(6) . . . . ? C2 Li1 Li2 N40 -33.2(6) . . . . ? N1 Li1 Li2 N41 121.1(2) . . . . ? N30 Li1 Li2 N41 171.4(5) . . . . ? N2 Li1 Li2 N41 -124.7(2) . . . . ? N31 Li1 Li2 N41 -5.4(3) . . . . ? C3 Li1 Li2 N41 -163.1(2) . . . . ? C2 Li1 Li2 N41 157.9(2) . . . . ? N1 Li1 Li2 C3 -75.81(16) . . . . ? N30 Li1 Li2 C3 -25.5(5) . . . . ? N2 Li1 Li2 C3 38.34(12) . . . . ? N31 Li1 Li2 C3 157.7(2) . . . . ? C2 Li1 Li2 C3 -39.08(10) . . . . ? N1 Li1 Li2 C2 -36.72(12) . . . . ? N30 Li1 Li2 C2 13.6(5) . . . . ? N2 Li1 Li2 C2 77.42(16) . . . . ? N31 Li1 Li2 C2 -163.2(2) . . . . ? C3 Li1 Li2 C2 39.08(10) . . . . ? N4 Li3 Li4 N5 112.9(2) . . . . ? N90 Li3 Li4 N5 34.5(6) . . . . ? N91 Li3 Li4 N5 -120.5(3) . . . . ? C52 Li3 Li4 N5 76.33(16) . . . . ? C53 Li3 Li4 N5 37.88(12) . . . . ? N5 Li3 Li4 N4 -112.9(2) . . . . ? N90 Li3 Li4 N4 -78.4(6) . . . . ? N91 Li3 Li4 N4 126.6(3) . . . . ? C52 Li3 Li4 N4 -36.57(12) . . . . ? C53 Li3 Li4 N4 -75.03(16) . . . . ? N4 Li3 Li4 N80 71.2(6) . . . . ? N5 Li3 Li4 N80 -41.7(6) . . . . ? N90 Li3 Li4 N80 -7.2(11) . . . . ? N91 Li3 Li4 N80 -162.2(5) . . . . ? C52 Li3 Li4 N80 34.6(6) . . . . ? C53 Li3 Li4 N80 -3.8(6) . . . . ? N4 Li3 Li4 N81 -118.7(3) . . . . ? N5 Li3 Li4 N81 128.4(3) . . . . ? N90 Li3 Li4 N81 163.0(5) . . . . ? N91 Li3 Li4 N81 8.0(3) . . . . ? C52 Li3 Li4 N81 -155.2(3) . . . . ? C53 Li3 Li4 N81 166.3(3) . . . . ? N4 Li3 Li4 C53 75.03(16) . . . . ? N5 Li3 Li4 C53 -37.88(12) . . . . ? N90 Li3 Li4 C53 -3.3(6) . . . . ? N91 Li3 Li4 C53 -158.3(3) . . . . ? C52 Li3 Li4 C53 38.46(10) . . . . ? N4 Li3 Li4 C52 36.57(12) . . . . ? N5 Li3 Li4 C52 -76.33(16) . . . . ? N90 Li3 Li4 C52 -41.8(6) . . . . ? N91 Li3 Li4 C52 163.2(3) . . . . ? C53 Li3 Li4 C52 -38.46(10) . . . . ? N30 Li1 N1 C2 -62.1(2) . . . . ? N2 Li1 N1 C2 55.01(18) . . . . ? N31 Li1 N1 C2 -170.2(3) . . . . ? C3 Li1 N1 C2 26.35(14) . . . . ? Li2 Li1 N1 C2 98.62(19) . . . . ? N30 Li1 N1 C11 88.3(3) . . . . ? N2 Li1 N1 C11 -154.6(2) . . . . ? N31 Li1 N1 C11 -19.8(5) . . . . ? C3 Li1 N1 C11 176.8(3) . . . . ? C2 Li1 N1 C11 150.4(3) . . . . ? Li2 Li1 N1 C11 -111.0(3) . . . . ? N30 Li1 N1 Li2 -160.7(2) . . . . ? N2 Li1 N1 Li2 -43.61(17) . . . . ? N31 Li1 N1 Li2 91.2(3) . . . . ? C3 Li1 N1 Li2 -72.27(15) . . . . ? C2 Li1 N1 Li2 -98.62(19) . . . . ? N2 Li2 N1 C2 -51.72(18) . . . . ? N40 Li2 N1 C2 59.7(3) . . . . ? N41 Li2 N1 C2 172.1(3) . . . . ? C3 Li2 N1 C2 -23.45(14) . . . . ? Li1 Li2 N1 C2 -97.20(19) . . . . ? N2 Li2 N1 C11 -179.75(18) . . . . ? N40 Li2 N1 C11 -68.4(3) . . . . ? N41 Li2 N1 C11 44.1(3) . . . . ? C3 Li2 N1 C11 -151.48(19) . . . . ? C2 Li2 N1 C11 -128.0(2) . . . . ? Li1 Li2 N1 C11 134.8(2) . . . . ? N2 Li2 N1 Li1 45.48(17) . . . . ? N40 Li2 N1 Li1 156.9(3) . . . . ? N41 Li2 N1 Li1 -90.7(3) . . . . ? C3 Li2 N1 Li1 73.75(15) . . . . ? C2 Li2 N1 Li1 97.20(19) . . . . ? N1 Li2 N2 C6 168.4(2) . . . . ? N40 Li2 N2 C6 47.8(4) . . . . ? N41 Li2 N2 C6 -57.7(4) . . . . ? C3 Li2 N2 C6 118.1(3) . . . . ? C2 Li2 N2 C6 141.1(2) . . . . ? Li1 Li2 N2 C6 -147.8(3) . . . . ? N1 Li2 N2 C3 50.29(18) . . . . ? N40 Li2 N2 C3 -70.3(2) . . . . ? N41 Li2 N2 C3 -175.9(3) . . . . ? C2 Li2 N2 C3 23.00(14) . . . . ? Li1 Li2 N2 C3 94.03(19) . . . . ? N1 Li2 N2 Li1 -43.74(16) . . . . ? N40 Li2 N2 Li1 -164.3(2) . . . . ? N41 Li2 N2 Li1 90.1(3) . . . . ? C3 Li2 N2 Li1 -94.03(19) . . . . ? C2 Li2 N2 Li1 -71.02(14) . . . . ? N1 Li1 N2 C6 -170.1(2) . . . . ? N30 Li1 N2 C6 -58.9(4) . . . . ? N31 Li1 N2 C6 50.6(4) . . . . ? C3 Li1 N2 C6 -118.7(3) . . . . ? C2 Li1 N2 C6 -140.9(3) . . . . ? Li2 Li1 N2 C6 144.9(3) . . . . ? N1 Li1 N2 C3 -51.45(17) . . . . ? N30 Li1 N2 C3 59.8(3) . . . . ? N31 Li1 N2 C3 169.3(3) . . . . ? C2 Li1 N2 C3 -22.22(14) . . . . ? Li2 Li1 N2 C3 -96.40(18) . . . . ? N1 Li1 N2 Li2 44.94(17) . . . . ? N30 Li1 N2 Li2 156.2(3) . . . . ? N31 Li1 N2 Li2 -94.3(3) . . . . ? C3 Li1 N2 Li2 96.40(18) . . . . ? C2 Li1 N2 Li2 74.18(15) . . . . ? N5 Li3 N4 C61 153.0(3) . . . . ? N90 Li3 N4 C61 -99.5(3) . . . . ? N91 Li3 N4 C61 19.3(5) . . . . ? C52 Li3 N4 C61 -151.5(3) . . . . ? C53 Li3 N4 C61 -178.5(3) . . . . ? Li4 Li3 N4 C61 107.8(3) . . . . ? N5 Li3 N4 C52 -55.58(18) . . . . ? N90 Li3 N4 C52 52.0(3) . . . . ? N91 Li3 N4 C52 170.7(3) . . . . ? C53 Li3 N4 C52 -27.04(14) . . . . ? Li4 Li3 N4 C52 -100.78(19) . . . . ? N5 Li3 N4 Li4 45.19(17) . . . . ? N90 Li3 N4 Li4 152.8(3) . . . . ? N91 Li3 N4 Li4 -88.5(3) . . . . ? C52 Li3 N4 Li4 100.78(19) . . . . ? C53 Li3 N4 Li4 73.74(15) . . . . ? N5 Li4 N4 C61 177.20(19) . . . . ? N80 Li4 N4 C61 69.5(3) . . . . ? N81 Li4 N4 C61 -39.3(4) . . . . ? C53 Li4 N4 C61 149.49(19) . . . . ? Li3 Li4 N4 C61 -137.2(2) . . . . ? C52 Li4 N4 C61 127.7(3) . . . . ? N5 Li4 N4 C52 49.48(19) . . . . ? N80 Li4 N4 C52 -58.3(3) . . . . ? N81 Li4 N4 C52 -167.1(3) . . . . ? C53 Li4 N4 C52 21.77(15) . . . . ? Li3 Li4 N4 C52 95.1(2) . . . . ? N5 Li4 N4 Li3 -45.61(18) . . . . ? N80 Li4 N4 Li3 -153.4(3) . . . . ? N81 Li4 N4 Li3 97.9(3) . . . . ? C53 Li4 N4 Li3 -73.32(16) . . . . ? C52 Li4 N4 Li3 -95.1(2) . . . . ? N4 Li4 N5 C56 -167.8(2) . . . . ? N80 Li4 N5 C56 -49.2(4) . . . . ? N81 Li4 N5 C56 54.5(5) . . . . ? C53 Li4 N5 C56 -118.1(3) . . . . ? Li3 Li4 N5 C56 147.7(3) . . . . ? C52 Li4 N5 C56 -141.5(3) . . . . ? N4 Li4 N5 C53 -49.64(18) . . . . ? N80 Li4 N5 C53 68.9(2) . . . . ? N81 Li4 N5 C53 172.6(3) . . . . ? Li3 Li4 N5 C53 -94.22(19) . . . . ? C52 Li4 N5 C53 -23.40(14) . . . . ? N4 Li4 N5 Li3 44.59(17) . . . . ? N80 Li4 N5 Li3 163.1(3) . . . . ? N81 Li4 N5 Li3 -93.2(4) . . . . ? C53 Li4 N5 Li3 94.22(19) . . . . ? C52 Li4 N5 Li3 70.82(15) . . . . ? N4 Li3 N5 C56 169.8(3) . . . . ? N90 Li3 N5 C56 49.1(4) . . . . ? N91 Li3 N5 C56 -52.5(4) . . . . ? C52 Li3 N5 C56 139.9(3) . . . . ? C53 Li3 N5 C56 118.7(3) . . . . ? Li4 Li3 N5 C56 -144.7(3) . . . . ? N4 Li3 N5 C53 51.09(18) . . . . ? N90 Li3 N5 C53 -69.6(2) . . . . ? N91 Li3 N5 C53 -171.2(3) . . . . ? C52 Li3 N5 C53 21.20(14) . . . . ? Li4 Li3 N5 C53 96.6(2) . . . . ? N4 Li3 N5 Li4 -45.51(18) . . . . ? N90 Li3 N5 Li4 -166.2(3) . . . . ? N91 Li3 N5 Li4 92.2(3) . . . . ? C52 Li3 N5 Li4 -75.40(16) . . . . ? C53 Li3 N5 Li4 -96.6(2) . . . . ? N1 Li1 N30 C30 -150.8(2) . . . . ? N2 Li1 N30 C30 119.9(3) . . . . ? N31 Li1 N30 C30 -13.3(2) . . . . ? C3 Li1 N30 C30 147.6(2) . . . . ? C2 Li1 N30 C30 -178.7(2) . . . . ? Li2 Li1 N30 C30 169.5(5) . . . . ? N1 Li1 N30 C33 -31.1(3) . . . . ? N2 Li1 N30 C33 -120.5(3) . . . . ? N31 Li1 N30 C33 106.3(2) . . . . ? C3 Li1 N30 C33 -92.7(2) . . . . ? C2 Li1 N30 C33 -59.0(2) . . . . ? Li2 Li1 N30 C33 -70.8(6) . . . . ? N1 Li1 N30 C32 88.1(3) . . . . ? N2 Li1 N30 C32 -1.3(3) . . . . ? N31 Li1 N30 C32 -134.5(2) . . . . ? C3 Li1 N30 C32 26.5(3) . . . . ? C2 Li1 N30 C32 60.2(2) . . . . ? Li2 Li1 N30 C32 48.4(6) . . . . ? N1 Li1 N31 C34 -136.2(4) . . . . ? N30 Li1 N31 C34 104.2(3) . . . . ? N2 Li1 N31 C34 -20.4(4) . . . . ? C3 Li1 N31 C34 -3.3(7) . . . . ? C2 Li1 N31 C34 -156.8(9) . . . . ? Li2 Li1 N31 C34 -77.1(3) . . . . ? N1 Li1 N31 C35 -12.3(5) . . . . ? N30 Li1 N31 C35 -131.9(3) . . . . ? N2 Li1 N31 C35 103.5(3) . . . . ? C3 Li1 N31 C35 120.6(6) . . . . ? C2 Li1 N31 C35 -32.9(10) . . . . ? Li2 Li1 N31 C35 46.8(4) . . . . ? N1 Li1 N31 C31 107.1(3) . . . . ? N30 Li1 N31 C31 -12.5(2) . . . . ? N2 Li1 N31 C31 -137.0(3) . . . . ? C3 Li1 N31 C31 -120.0(7) . . . . ? C2 Li1 N31 C31 86.5(9) . . . . ? Li2 Li1 N31 C31 166.3(2) . . . . ? N2 Li2 N40 C42 81.6(3) . . . . ? N1 Li2 N40 C42 -9.9(4) . . . . ? N41 Li2 N40 C42 -144.2(2) . . . . ? C3 Li2 N40 C42 50.9(3) . . . . ? C2 Li2 N40 C42 17.2(3) . . . . ? Li1 Li2 N40 C42 45.8(7) . . . . ? N2 Li2 N40 C43 -38.2(3) . . . . ? N1 Li2 N40 C43 -129.8(3) . . . . ? N41 Li2 N40 C43 96.0(2) . . . . ? C3 Li2 N40 C43 -68.9(2) . . . . ? C2 Li2 N40 C43 -102.7(2) . . . . ? Li1 Li2 N40 C43 -74.0(7) . . . . ? N2 Li2 N40 C40 -154.8(2) . . . . ? N1 Li2 N40 C40 113.6(3) . . . . ? N41 Li2 N40 C40 -20.6(2) . . . . ? C3 Li2 N40 C40 174.51(19) . . . . ? C2 Li2 N40 C40 140.7(2) . . . . ? Li1 Li2 N40 C40 169.4(6) . . . . ? N2 Li2 N41 C44 -130.8(3) . . . . ? N1 Li2 N41 C44 -17.1(4) . . . . ? N40 Li2 N41 C44 111.3(2) . . . . ? C3 Li2 N41 C44 -138.9(8) . . . . ? C2 Li2 N41 C44 -5.4(7) . . . . ? Li1 Li2 N41 C44 -72.6(3) . . . . ? N2 Li2 N41 C45 -9.0(4) . . . . ? N1 Li2 N41 C45 104.7(3) . . . . ? N40 Li2 N41 C45 -126.9(3) . . . . ? C3 Li2 N41 C45 -17.1(10) . . . . ? C2 Li2 N41 C45 116.4(6) . . . . ? Li1 Li2 N41 C45 49.2(3) . . . . ? N2 Li2 N41 C41 113.3(3) . . . . ? N1 Li2 N41 C41 -133.1(3) . . . . ? N40 Li2 N41 C41 -4.7(2) . . . . ? C3 Li2 N41 C41 105.1(9) . . . . ? C2 Li2 N41 C41 -121.4(6) . . . . ? Li1 Li2 N41 C41 171.4(2) . . . . ? N5 Li4 N80 C82 -82.9(3) . . . . ? N4 Li4 N80 C82 5.0(4) . . . . ? N81 Li4 N80 C82 138.4(3) . . . . ? C53 Li4 N80 C82 -53.4(3) . . . . ? Li3 Li4 N80 C82 -50.1(7) . . . . ? C52 Li4 N80 C82 -20.9(3) . . . . ? N5 Li4 N80 C83 34.6(3) . . . . ? N4 Li4 N80 C83 122.5(3) . . . . ? N81 Li4 N80 C83 -104.1(2) . . . . ? C53 Li4 N80 C83 64.1(2) . . . . ? Li3 Li4 N80 C83 67.4(6) . . . . ? C52 Li4 N80 C83 96.6(2) . . . . ? N5 Li4 N80 C80 150.8(3) . . . . ? N4 Li4 N80 C80 -121.3(3) . . . . ? N81 Li4 N80 C80 12.1(3) . . . . ? C53 Li4 N80 C80 -179.7(2) . . . . ? Li3 Li4 N80 C80 -176.5(6) . . . . ? C52 Li4 N80 C80 -147.2(2) . . . . ? N5 Li4 N81 C85 140.7(4) . . . . ? N4 Li4 N81 C85 20.2(4) . . . . ? N80 Li4 N81 C85 -104.9(3) . . . . ? C53 Li4 N81 C85 160.0(11) . . . . ? Li3 Li4 N81 C85 79.1(3) . . . . ? C52 Li4 N81 C85 2.0(7) . . . . ? N5 Li4 N81 C84 16.6(5) . . . . ? N4 Li4 N81 C84 -103.9(4) . . . . ? N80 Li4 N81 C84 131.1(3) . . . . ? C53 Li4 N81 C84 35.9(12) . . . . ? Li3 Li4 N81 C84 -44.9(4) . . . . ? C52 Li4 N81 C84 -122.1(6) . . . . ? N5 Li4 N81 C81 -101.4(4) . . . . ? N4 Li4 N81 C81 138.0(3) . . . . ? N80 Li4 N81 C81 13.0(2) . . . . ? C53 Li4 N81 C81 -82.1(12) . . . . ? Li3 Li4 N81 C81 -163.0(3) . . . . ? C52 Li4 N81 C81 119.9(6) . . . . ? N4 Li3 N90 C92 18.5(4) . . . . ? N5 Li3 N90 C92 107.7(4) . . . . ? N91 Li3 N90 C92 -122.0(3) . . . . ? C52 Li3 N90 C92 43.8(4) . . . . ? C53 Li3 N90 C92 77.5(4) . . . . ? Li4 Li3 N90 C92 80.4(7) . . . . ? N4 Li3 N90 C93 -106.2(4) . . . . ? N5 Li3 N90 C93 -17.1(4) . . . . ? N91 Li3 N90 C93 113.2(3) . . . . ? C52 Li3 N90 C93 -80.9(4) . . . . ? C53 Li3 N90 C93 -47.3(4) . . . . ? Li4 Li3 N90 C93 -44.4(7) . . . . ? N4 Li3 N90 C90 136.0(3) . . . . ? N5 Li3 N90 C90 -134.8(3) . . . . ? N91 Li3 N90 C90 -4.5(3) . . . . ? C52 Li3 N90 C90 161.3(2) . . . . ? C53 Li3 N90 C90 -165.0(2) . . . . ? Li4 Li3 N90 C90 -162.1(6) . . . . ? N4 Li3 N91 C94 -19.0(5) . . . . ? N5 Li3 N91 C94 -133.2(4) . . . . ? N90 Li3 N91 C94 113.2(4) . . . . ? C52 Li3 N91 C94 0.3(10) . . . . ? C53 Li3 N91 C94 -147.2(7) . . . . ? Li4 Li3 N91 C94 -76.3(4) . . . . ? N4 Li3 N91 C95 107.2(4) . . . . ? N5 Li3 N91 C95 -7.1(5) . . . . ? N90 Li3 N91 C95 -120.6(3) . . . . ? C52 Li3 N91 C95 126.4(9) . . . . ? C53 Li3 N91 C95 -21.1(8) . . . . ? Li4 Li3 N91 C95 49.8(4) . . . . ? N4 Li3 N91 C91 -140.8(4) . . . . ? N5 Li3 N91 C91 104.9(4) . . . . ? N90 Li3 N91 C91 -8.6(4) . . . . ? C52 Li3 N91 C91 -121.5(9) . . . . ? C53 Li3 N91 C91 90.9(7) . . . . ? Li4 Li3 N91 C91 161.8(4) . . . . ? C17 N3 Si2 C28 -147.5(2) . . . . ? C4 N3 Si2 C28 25.1(2) . . . . ? C17 N3 Si2 C27 -29.4(2) . . . . ? C4 N3 Si2 C27 143.2(2) . . . . ? C17 N3 Si2 C26 92.1(3) . . . . ? C4 N3 Si2 C26 -95.3(2) . . . . ? C67 N6 Si4 C77 144.7(2) . . . . ? C54 N6 Si4 C77 -23.7(2) . . . . ? C67 N6 Si4 C76 -93.8(2) . . . . ? C54 N6 Si4 C76 97.8(2) . . . . ? C67 N6 Si4 C78 28.0(3) . . . . ? C54 N6 Si4 C78 -140.4(2) . . . . ? C23 Si1 C1 C2 -27.5(4) . . . . ? C24 Si1 C1 C2 -145.7(3) . . . . ? C25 Si1 C1 C2 99.8(3) . . . . ? Si1 C1 C2 N1 -4.6(5) . . . . ? Si1 C1 C2 C3 169.7(2) . . . . ? Si1 C1 C2 Li1 68.1(4) . . . . ? Si1 C1 C2 Li2 -81.7(5) . . . . ? C11 N1 C2 C1 -26.0(4) . . . . ? Li1 N1 C2 C1 129.7(3) . . . . ? Li2 N1 C2 C1 -146.2(3) . . . . ? C11 N1 C2 C3 159.2(2) . . . . ? Li1 N1 C2 C3 -45.1(2) . . . . ? Li2 N1 C2 C3 39.0(2) . . . . ? C11 N1 C2 Li1 -155.7(3) . . . . ? Li2 N1 C2 Li1 84.10(19) . . . . ? C11 N1 C2 Li2 120.2(3) . . . . ? Li1 N1 C2 Li2 -84.10(19) . . . . ? N1 Li1 C2 C1 -106.0(3) . . . . ? N30 Li1 C2 C1 19.7(4) . . . . ? N2 Li1 C2 C1 139.4(3) . . . . ? N31 Li1 C2 C1 -77.7(10) . . . . ? C3 Li1 C2 C1 118.1(3) . . . . ? Li2 Li1 C2 C1 -165.6(3) . . . . ? N30 Li1 C2 N1 125.8(2) . . . . ? N2 Li1 C2 N1 -114.5(2) . . . . ? N31 Li1 C2 N1 28.3(9) . . . . ? C3 Li1 C2 N1 -135.9(2) . . . . ? Li2 Li1 C2 N1 -59.55(18) . . . . ? N1 Li1 C2 C3 135.9(2) . . . . ? N30 Li1 C2 C3 -98.36(19) . . . . ? N2 Li1 C2 C3 21.33(14) . . . . ? N31 Li1 C2 C3 164.2(9) . . . . ? Li2 Li1 C2 C3 76.32(17) . . . . ? N1 Li1 C2 Li2 59.55(18) . . . . ? N30 Li1 C2 Li2 -174.7(2) . . . . ? N2 Li1 C2 Li2 -54.99(14) . . . . ? N31 Li1 C2 Li2 87.9(9) . . . . ? C3 Li1 C2 Li2 -76.32(17) . . . . ? N2 Li2 C2 C1 -142.2(4) . . . . ? N1 Li2 C2 C1 99.2(5) . . . . ? N40 Li2 C2 C1 -32.2(5) . . . . ? N41 Li2 C2 C1 81.4(8) . . . . ? C3 Li2 C2 C1 -119.8(5) . . . . ? Li1 Li2 C2 C1 159.3(5) . . . . ? N2 Li2 C2 N1 118.6(2) . . . . ? N40 Li2 C2 N1 -131.3(2) . . . . ? N41 Li2 C2 N1 -17.8(6) . . . . ? C3 Li2 C2 N1 141.0(2) . . . . ? Li1 Li2 C2 N1 60.15(18) . . . . ? N2 Li2 C2 C3 -22.36(14) . . . . ? N1 Li2 C2 C3 -141.0(2) . . . . ? N40 Li2 C2 C3 87.7(2) . . . . ? N41 Li2 C2 C3 -158.8(7) . . . . ? Li1 Li2 C2 C3 -80.86(17) . . . . ? N2 Li2 C2 Li1 58.49(15) . . . . ? N1 Li2 C2 Li1 -60.15(18) . . . . ? N40 Li2 C2 Li1 168.5(2) . . . . ? N41 Li2 C2 Li1 -78.0(6) . . . . ? C3 Li2 C2 Li1 80.86(17) . . . . ? C6 N2 C3 C4 0.5(3) . . . . ? Li2 N2 C3 C4 137.0(2) . . . . ? Li1 N2 C3 C4 -140.1(2) . . . . ? C6 N2 C3 C2 -179.2(2) . . . . ? Li2 N2 C3 C2 -42.7(2) . . . . ? Li1 N2 C3 C2 40.2(2) . . . . ? C6 N2 C3 Li2 -136.5(2) . . . . ? Li1 N2 C3 Li2 82.92(19) . . . . ? C6 N2 C3 Li1 140.6(2) . . . . ? Li2 N2 C3 Li1 -82.92(19) . . . . ? C1 C2 C3 N2 -173.3(2) . . . . ? N1 C2 C3 N2 2.1(3) . . . . ? Li1 C2 C3 N2 -32.6(2) . . . . ? Li2 C2 C3 N2 32.75(19) . . . . ? C1 C2 C3 C4 7.1(4) . . . . ? N1 C2 C3 C4 -177.6(2) . . . . ? Li1 C2 C3 C4 147.8(3) . . . . ? Li2 C2 C3 C4 -146.9(3) . . . . ? C1 C2 C3 Li2 154.0(2) . . . . ? N1 C2 C3 Li2 -30.69(19) . . . . ? Li1 C2 C3 Li2 -65.31(15) . . . . ? C1 C2 C3 Li1 -140.7(3) . . . . ? N1 C2 C3 Li1 34.62(19) . . . . ? Li2 C2 C3 Li1 65.31(15) . . . . ? N1 Li2 C3 N2 -119.4(2) . . . . ? N40 Li2 C3 N2 119.1(2) . . . . ? N41 Li2 C3 N2 11.3(8) . . . . ? C2 Li2 C3 N2 -141.2(2) . . . . ? Li1 Li2 C3 N2 -63.07(18) . . . . ? N2 Li2 C3 C4 -76.5(3) . . . . ? N1 Li2 C3 C4 164.2(3) . . . . ? N40 Li2 C3 C4 42.6(3) . . . . ? N41 Li2 C3 C4 -65.1(10) . . . . ? C2 Li2 C3 C4 142.3(3) . . . . ? Li1 Li2 C3 C4 -139.5(3) . . . . ? N2 Li2 C3 C2 141.2(2) . . . . ? N1 Li2 C3 C2 21.86(14) . . . . ? N40 Li2 C3 C2 -99.71(19) . . . . ? N41 Li2 C3 C2 152.6(9) . . . . ? Li1 Li2 C3 C2 78.17(16) . . . . ? N2 Li2 C3 Li1 63.07(18) . . . . ? N1 Li2 C3 Li1 -56.31(14) . . . . ? N40 Li2 C3 Li1 -177.9(2) . . . . ? N41 Li2 C3 Li1 74.4(9) . . . . ? C2 Li2 C3 Li1 -78.17(16) . . . . ? N1 Li1 C3 N2 117.9(2) . . . . ? N30 Li1 C3 N2 -130.1(2) . . . . ? N31 Li1 C3 N2 -25.3(6) . . . . ? C2 Li1 C3 N2 142.9(2) . . . . ? Li2 Li1 C3 N2 59.81(17) . . . . ? N1 Li1 C3 C4 -165.6(3) . . . . ? N30 Li1 C3 C4 -53.5(4) . . . . ? N2 Li1 C3 C4 76.5(3) . . . . ? N31 Li1 C3 C4 51.3(8) . . . . ? C2 Li1 C3 C4 -140.6(4) . . . . ? Li2 Li1 C3 C4 136.3(3) . . . . ? N1 Li1 C3 C2 -25.00(14) . . . . ? N30 Li1 C3 C2 87.08(19) . . . . ? N2 Li1 C3 C2 -142.9(2) . . . . ? N31 Li1 C3 C2 -168.1(7) . . . . ? Li2 Li1 C3 C2 -83.05(17) . . . . ? N1 Li1 C3 Li2 58.05(15) . . . . ? N30 Li1 C3 Li2 170.1(2) . . . . ? N2 Li1 C3 Li2 -59.81(17) . . . . ? N31 Li1 C3 Li2 -85.1(7) . . . . ? C2 Li1 C3 Li2 83.05(17) . . . . ? N2 C3 C4 C5 0.0(3) . . . . ? C2 C3 C4 C5 179.6(2) . . . . ? Li2 C3 C4 C5 53.8(3) . . . . ? Li1 C3 C4 C5 -56.4(4) . . . . ? N2 C3 C4 N3 179.2(2) . . . . ? C2 C3 C4 N3 -1.1(5) . . . . ? Li2 C3 C4 N3 -126.9(3) . . . . ? Li1 C3 C4 N3 122.8(3) . . . . ? C17 N3 C4 C3 -87.6(3) . . . . ? Si2 N3 C4 C3 99.3(3) . . . . ? C17 N3 C4 C5 91.5(3) . . . . ? Si2 N3 C4 C5 -81.6(3) . . . . ? C3 C4 C5 C10 179.9(3) . . . . ? N3 C4 C5 C10 0.6(5) . . . . ? C3 C4 C5 C6 -0.5(3) . . . . ? N3 C4 C5 C6 -179.8(2) . . . . ? C3 N2 C6 C7 176.8(2) . . . . ? Li2 N2 C6 C7 62.3(4) . . . . ? Li1 N2 C6 C7 -68.5(4) . . . . ? C3 N2 C6 C5 -0.8(3) . . . . ? Li2 N2 C6 C5 -115.4(3) . . . . ? Li1 N2 C6 C5 113.9(3) . . . . ? C10 C5 C6 N2 -179.5(2) . . . . ? C4 C5 C6 N2 0.8(3) . . . . ? C10 C5 C6 C7 2.6(4) . . . . ? C4 C5 C6 C7 -177.0(2) . . . . ? N2 C6 C7 C8 -179.1(2) . . . . ? C5 C6 C7 C8 -1.6(4) . . . . ? C6 C7 C8 C9 -0.4(4) . . . . ? C7 C8 C9 C10 1.4(4) . . . . ? C8 C9 C10 C5 -0.4(4) . . . . ? C6 C5 C10 C9 -1.6(4) . . . . ? C4 C5 C10 C9 178.0(3) . . . . ? C2 N1 C11 C16 -43.4(3) . . . . ? Li1 N1 C11 C16 171.4(3) . . . . ? Li2 N1 C11 C16 71.6(3) . . . . ? C2 N1 C11 C12 144.6(2) . . . . ? Li1 N1 C11 C12 -0.6(4) . . . . ? Li2 N1 C11 C12 -100.4(3) . . . . ? N1 C11 C12 C13 171.3(2) . . . . ? C16 C11 C12 C13 -1.2(4) . . . . ? C11 C12 C13 C14 -0.1(4) . . . . ? C12 C13 C14 C15 0.8(5) . . . . ? C13 C14 C15 C16 -0.3(4) . . . . ? C14 C15 C16 C11 -1.1(4) . . . . ? N1 C11 C16 C15 -170.4(2) . . . . ? C12 C11 C16 C15 1.8(4) . . . . ? C4 N3 C17 C18 -33.5(3) . . . . ? Si2 N3 C17 C18 139.4(2) . . . . ? C4 N3 C17 C22 146.8(2) . . . . ? Si2 N3 C17 C22 -40.3(3) . . . . ? C22 C17 C18 C19 -0.3(4) . . . . ? N3 C17 C18 C19 180.0(3) . . . . ? C17 C18 C19 C20 1.3(5) . . . . ? C18 C19 C20 C21 -1.5(5) . . . . ? C19 C20 C21 C22 0.6(6) . . . . ? C20 C21 C22 C17 0.4(5) . . . . ? C18 C17 C22 C21 -0.6(4) . . . . ? N3 C17 C22 C21 179.1(3) . . . . ? C33 N30 C30 C31 -77.3(3) . . . . ? C32 N30 C30 C31 162.5(3) . . . . ? Li1 N30 C30 C31 38.7(3) . . . . ? N30 C30 C31 N31 -54.6(4) . . . . ? C34 N31 C31 C30 -72.0(4) . . . . ? C35 N31 C31 C30 167.8(3) . . . . ? Li1 N31 C31 C30 38.0(3) . . . . ? C42 N40 C40 C41 173.2(3) . . . . ? C43 N40 C40 C41 -65.6(3) . . . . ? Li2 N40 C40 C41 43.4(3) . . . . ? C44 N41 C41 C40 -81.1(3) . . . . ? C45 N41 C41 C40 157.7(3) . . . . ? Li2 N41 C41 C40 29.8(3) . . . . ? N40 C40 C41 N41 -51.7(4) . . . . ? C75 Si3 C51 C52 17.5(3) . . . . ? C74 Si3 C51 C52 134.4(3) . . . . ? C73 Si3 C51 C52 -110.5(3) . . . . ? Si3 C51 C52 N4 9.0(4) . . . . ? Si3 C51 C52 C53 -164.2(2) . . . . ? Si3 C51 C52 Li3 -63.9(4) . . . . ? Si3 C51 C52 Li4 82.6(6) . . . . ? C61 N4 C52 C51 31.0(4) . . . . ? Li3 N4 C52 C51 -126.7(3) . . . . ? Li4 N4 C52 C51 149.5(3) . . . . ? C61 N4 C52 C53 -155.2(2) . . . . ? Li3 N4 C52 C53 47.0(2) . . . . ? Li4 N4 C52 C53 -36.7(2) . . . . ? C61 N4 C52 Li3 157.7(3) . . . . ? Li4 N4 C52 Li3 -83.8(2) . . . . ? C61 N4 C52 Li4 -118.5(3) . . . . ? Li3 N4 C52 Li4 83.8(2) . . . . ? N4 Li3 C52 C51 107.7(3) . . . . ? N5 Li3 C52 C51 -138.4(3) . . . . ? N90 Li3 C52 C51 -29.9(4) . . . . ? N91 Li3 C52 C51 81.2(9) . . . . ? C53 Li3 C52 C51 -117.9(3) . . . . ? Li4 Li3 C52 C51 165.6(3) . . . . ? N5 Li3 C52 N4 113.9(2) . . . . ? N90 Li3 C52 N4 -137.6(3) . . . . ? N91 Li3 C52 N4 -26.5(8) . . . . ? C53 Li3 C52 N4 134.3(2) . . . . ? Li4 Li3 C52 N4 57.85(18) . . . . ? N4 Li3 C52 C53 -134.3(2) . . . . ? N5 Li3 C52 C53 -20.45(14) . . . . ? N90 Li3 C52 C53 88.1(2) . . . . ? N91 Li3 C52 C53 -160.9(9) . . . . ? Li4 Li3 C52 C53 -76.49(17) . . . . ? N4 Li3 C52 Li4 -57.85(18) . . . . ? N5 Li3 C52 Li4 56.04(15) . . . . ? N90 Li3 C52 Li4 164.5(2) . . . . ? N91 Li3 C52 Li4 -84.4(9) . . . . ? C53 Li3 C52 Li4 76.49(17) . . . . ? N5 Li4 C52 C51 145.8(5) . . . . ? N4 Li4 C52 C51 -93.6(5) . . . . ? N80 Li4 C52 C51 38.0(6) . . . . ? N81 Li4 C52 C51 -65.3(9) . . . . ? C53 Li4 C52 C51 122.9(5) . . . . ? Li3 Li4 C52 C51 -155.7(5) . . . . ? N5 Li4 C52 N4 -120.6(2) . . . . ? N80 Li4 C52 N4 131.6(3) . . . . ? N81 Li4 C52 N4 28.3(6) . . . . ? C53 Li4 C52 N4 -143.5(2) . . . . ? Li3 Li4 C52 N4 -62.10(19) . . . . ? N5 Li4 C52 C53 22.87(14) . . . . ? N4 Li4 C52 C53 143.5(2) . . . . ? N80 Li4 C52 C53 -84.9(2) . . . . ? N81 Li4 C52 C53 171.8(7) . . . . ? Li3 Li4 C52 C53 81.42(18) . . . . ? N5 Li4 C52 Li3 -58.54(16) . . . . ? N4 Li4 C52 Li3 62.10(19) . . . . ? N80 Li4 C52 Li3 -166.3(2) . . . . ? N81 Li4 C52 Li3 90.4(7) . . . . ? C53 Li4 C52 Li3 -81.42(18) . . . . ? C56 N5 C53 C54 0.3(3) . . . . ? Li4 N5 C53 C54 -136.4(2) . . . . ? Li3 N5 C53 C54 141.1(2) . . . . ? C56 N5 C53 C52 -179.1(2) . . . . ? Li4 N5 C53 C52 44.2(2) . . . . ? Li3 N5 C53 C52 -38.3(2) . . . . ? C56 N5 C53 Li3 -140.8(2) . . . . ? Li4 N5 C53 Li3 82.4(2) . . . . ? C56 N5 C53 Li4 136.7(2) . . . . ? Li3 N5 C53 Li4 -82.4(2) . . . . ? C51 C52 C53 N5 168.8(2) . . . . ? N4 C52 C53 N5 -5.6(3) . . . . ? Li3 C52 C53 N5 31.0(2) . . . . ? Li4 C52 C53 N5 -33.9(2) . . . . ? C51 C52 C53 C54 -10.4(4) . . . . ? N4 C52 C53 C54 175.2(2) . . . . ? Li3 C52 C53 C54 -148.2(3) . . . . ? Li4 C52 C53 C54 146.9(3) . . . . ? C51 C52 C53 Li3 137.8(2) . . . . ? N4 C52 C53 Li3 -36.57(19) . . . . ? Li4 C52 C53 Li3 -64.90(15) . . . . ? C51 C52 C53 Li4 -157.3(2) . . . . ? N4 C52 C53 Li4 28.33(19) . . . . ? Li3 C52 C53 Li4 64.90(15) . . . . ? N4 Li3 C53 N5 -118.4(2) . . . . ? N90 Li3 C53 N5 118.1(2) . . . . ? N91 Li3 C53 N5 20.7(6) . . . . ? C52 Li3 C53 N5 -144.5(2) . . . . ? Li4 Li3 C53 N5 -60.55(18) . . . . ? N4 Li3 C53 C54 165.9(3) . . . . ? N5 Li3 C53 C54 -75.8(3) . . . . ? N90 Li3 C53 C54 42.4(4) . . . . ? N91 Li3 C53 C54 -55.0(8) . . . . ? C52 Li3 C53 C54 139.7(4) . . . . ? Li4 Li3 C53 C54 -136.3(3) . . . . ? N4 Li3 C53 C52 26.16(14) . . . . ? N5 Li3 C53 C52 144.5(2) . . . . ? N90 Li3 C53 C52 -97.4(2) . . . . ? N91 Li3 C53 C52 165.2(7) . . . . ? Li4 Li3 C53 C52 83.96(18) . . . . ? N4 Li3 C53 Li4 -57.80(15) . . . . ? N5 Li3 C53 Li4 60.55(18) . . . . ? N90 Li3 C53 Li4 178.7(2) . . . . ? N91 Li3 C53 Li4 81.3(7) . . . . ? C52 Li3 C53 Li4 -83.96(18) . . . . ? N4 Li4 C53 N5 119.8(2) . . . . ? N80 Li4 C53 N5 -118.8(2) . . . . ? N81 Li4 C53 N5 -25.3(11) . . . . ? Li3 Li4 C53 N5 62.74(19) . . . . ? C52 Li4 C53 N5 140.1(2) . . . . ? N5 Li4 C53 C54 77.9(3) . . . . ? N4 Li4 C53 C54 -162.4(3) . . . . ? N80 Li4 C53 C54 -41.0(4) . . . . ? N81 Li4 C53 C54 52.6(13) . . . . ? Li3 Li4 C53 C54 140.6(3) . . . . ? C52 Li4 C53 C54 -142.0(4) . . . . ? N5 Li4 C53 C52 -140.1(2) . . . . ? N4 Li4 C53 C52 -20.37(15) . . . . ? N80 Li4 C53 C52 101.0(2) . . . . ? N81 Li4 C53 C52 -165.4(12) . . . . ? Li3 Li4 C53 C52 -77.39(17) . . . . ? N5 Li4 C53 Li3 -62.74(19) . . . . ? N4 Li4 C53 Li3 57.02(15) . . . . ? N80 Li4 C53 Li3 178.4(2) . . . . ? N81 Li4 C53 Li3 -88.0(12) . . . . ? C52 Li4 C53 Li3 77.39(17) . . . . ? N5 C53 C54 C55 -0.3(3) . . . . ? C52 C53 C54 C55 179.0(2) . . . . ? Li3 C53 C54 C55 55.7(4) . . . . ? Li4 C53 C54 C55 -55.2(4) . . . . ? N5 C53 C54 N6 179.1(2) . . . . ? C52 C53 C54 N6 -1.7(4) . . . . ? Li3 C53 C54 N6 -125.0(3) . . . . ? Li4 C53 C54 N6 124.1(3) . . . . ? C67 N6 C54 C53 91.2(3) . . . . ? Si4 N6 C54 C53 -100.2(3) . . . . ? C67 N6 C54 C55 -89.5(3) . . . . ? Si4 N6 C54 C55 79.0(3) . . . . ? C53 C54 C55 C60 178.7(3) . . . . ? N6 C54 C55 C60 -0.7(4) . . . . ? C53 C54 C55 C56 0.1(3) . . . . ? N6 C54 C55 C56 -179.2(2) . . . . ? C53 N5 C56 C57 -178.5(3) . . . . ? Li4 N5 C56 C57 -63.7(4) . . . . ? Li3 N5 C56 C57 66.5(4) . . . . ? C53 N5 C56 C55 -0.2(3) . . . . ? Li4 N5 C56 C55 114.6(3) . . . . ? Li3 N5 C56 C55 -115.2(3) . . . . ? C60 C55 C56 N5 -178.8(2) . . . . ? C54 C55 C56 N5 0.0(3) . . . . ? C60 C55 C56 C57 -0.3(4) . . . . ? C54 C55 C56 C57 178.5(2) . . . . ? N5 C56 C57 C58 177.9(3) . . . . ? C55 C56 C57 C58 -0.3(4) . . . . ? C56 C57 C58 C59 0.6(4) . . . . ? C57 C58 C59 C60 -0.3(5) . . . . ? C58 C59 C60 C55 -0.4(4) . . . . ? C56 C55 C60 C59 0.6(4) . . . . ? C54 C55 C60 C59 -177.8(3) . . . . ? C52 N4 C61 C66 -153.0(2) . . . . ? Li3 N4 C61 C66 -6.6(4) . . . . ? Li4 N4 C61 C66 91.6(3) . . . . ? C52 N4 C61 C62 34.1(4) . . . . ? Li3 N4 C61 C62 -179.5(3) . . . . ? Li4 N4 C61 C62 -81.3(3) . . . . ? N4 C61 C62 C63 172.6(2) . . . . ? C66 C61 C62 C63 -0.4(4) . . . . ? C61 C62 C63 C64 -0.4(4) . . . . ? C62 C63 C64 C65 0.8(4) . . . . ? C63 C64 C65 C66 -0.4(4) . . . . ? C64 C65 C66 C61 -0.4(4) . . . . ? N4 C61 C66 C65 -172.6(2) . . . . ? C62 C61 C66 C65 0.8(4) . . . . ? C54 N6 C67 C68 -146.9(2) . . . . ? Si4 N6 C67 C68 44.3(3) . . . . ? C54 N6 C67 C72 35.3(3) . . . . ? Si4 N6 C67 C72 -133.4(2) . . . . ? C72 C67 C68 C69 2.9(4) . . . . ? N6 C67 C68 C69 -174.9(2) . . . . ? C67 C68 C69 C70 -1.8(4) . . . . ? C68 C69 C70 C71 -0.6(5) . . . . ? C69 C70 C71 C72 1.7(5) . . . . ? C70 C71 C72 C67 -0.5(5) . . . . ? C68 C67 C72 C71 -1.7(4) . . . . ? N6 C67 C72 C71 176.0(3) . . . . ? C82 N80 C80 C81 -168.1(3) . . . . ? C83 N80 C80 C81 70.6(4) . . . . ? Li4 N80 C80 C81 -37.1(4) . . . . ? N80 C80 C81 N81 52.9(4) . . . . ? C85 N81 C81 C80 76.7(4) . . . . ? C84 N81 C81 C80 -164.0(3) . . . . ? Li4 N81 C81 C80 -37.6(4) . . . . ? C92 N90 C90 C91 140.1(5) . . . . ? C93 N90 C90 C91 -97.7(6) . . . . ? Li3 N90 C90 C91 20.0(6) . . . . ? N90 C90 C91 N91 -32.9(9) . . . . ? C94 N91 C91 C90 -102.2(6) . . . . ? C95 N91 C91 C90 138.9(6) . . . . ? Li3 N91 C91 C90 24.0(7) . . . . ? C100 C100 C101 C102 174.6(7) 3_666 . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.545 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.044