data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_requested_category FM _publ_contact_author_name 'Andrew Wheatley' _publ_contact_author_email AEHW2@CAM.AC.UK _publ_section_title ;Encapsulation of hydride by molecular main group metal clusters: manipulating the source and coordination sphere of the interstitial ion ; loop_ _publ_author_name 'Sally R. Boss' 'Martyn P. Coles' 'Vicki Eyre-Brook' 'Felipe Garcia' 'Robert Haigh' ; P.B.Hitchcock ; 'Mary McPartlin' 'James V. Morey' 'Hiroshi Naka' 'Paul R. Raithby' 'Hazel A. Sparkes' ; C.W.Tate ; 'Andrew E. H. Wheatley' # Attachment 'compound5.cif' data_c:\docume~1\hazel\mydocu~1\crystals\prr-fo~1\aw0134r2 _database_code_depnum_ccdc_archive 'CCDC 288589' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C95 H118.50 Al2 Li9 N12' _chemical_formula_weight 1544.94 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.288(3) _cell_length_b 17.861(4) _cell_length_c 18.576(4) _cell_angle_alpha 89.91(3) _cell_angle_beta 79.01(3) _cell_angle_gamma 71.23(3) _cell_volume 4704.8(17) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 53192 _cell_measurement_theta_min 3.52 _cell_measurement_theta_max 25.04 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.091 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1651 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.924 _exptl_absorpt_correction_T_max 0.976 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Nonius CCD diffractometer' _diffrn_measurement_method ' omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53192 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0310 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 25.04 _reflns_number_total 16488 _reflns_number_gt 13943 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius control software' _computing_cell_refinement DENZO _computing_data_reduction DENZO _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0764P)^2^+3.7789P] 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 16488 _refine_ls_number_parameters 1090 _refine_ls_number_restraints 26 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1745 _refine_ls_wR_factor_gt 0.1654 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.20646(13) -0.02125(11) -0.00036(10) 0.0310(4) Uani 1 1 d . . . C1 C 0.27080(17) -0.04492(15) 0.04326(13) 0.0379(5) Uani 1 1 d . . . H1 H 0.2537 -0.0679 0.0876 0.046 Uiso 1 1 calc R . . Li1 Li 0.1248(3) -0.0873(2) -0.0211(2) 0.0342(8) Uani 1 1 d . . . N2 N 0.16244(12) 0.03557(11) -0.10559(9) 0.0294(4) Uani 1 1 d . . . C2 C 0.3582(2) -0.03785(19) 0.02756(15) 0.0531(7) Uani 1 1 d . . . H2 H 0.4011 -0.0554 0.0597 0.064 Uiso 1 1 calc R . . Li2 Li 0.0940(3) -0.0287(2) -0.1510(2) 0.0363(8) Uani 1 1 d . . . Al1 Al -0.60408(5) -0.08704(4) 0.33262(4) 0.03522(17) Uani 1 1 d . . . N5 N 0.02941(13) 0.14884(11) 0.05426(10) 0.0307(4) Uani 1 1 d . . . C3 C 0.3825(2) -0.0037(2) -0.03780(16) 0.0577(8) Uani 1 1 d . . . H3 H 0.4429 0.0025 -0.0504 0.069 Uiso 1 1 calc R . . Li3 Li 0.0326(3) 0.0919(2) -0.0482(2) 0.0334(8) Uani 1 1 d . . . Al2 Al -0.41293(6) -0.31780(4) 0.12473(4) 0.04296(19) Uani 1 1 d . . . N6 N -0.11454(13) 0.14048(11) 0.11272(10) 0.0307(4) Uani 1 1 d . . . C4 C 0.32049(17) 0.02059(16) -0.08332(14) 0.0421(6) Uani 1 1 d . . . H4 H 0.3375 0.0438 -0.1276 0.050 Uiso 1 1 calc R . . Li4 Li 0.0714(3) 0.0302(2) 0.0689(2) 0.0338(8) Uani 1 1 d . . . C5 C 0.23030(15) 0.01144(12) -0.06486(11) 0.0285(4) Uani 1 1 d . . . C6 C 0.19128(15) 0.06002(13) -0.17750(11) 0.0285(4) Uani 1 1 d . . . C7 C 0.25021(16) 0.00486(14) -0.23315(12) 0.0355(5) Uani 1 1 d . . . H7 H 0.2748 -0.0491 -0.2225 0.043 Uiso 1 1 calc R . . C8 C 0.27390(17) 0.02689(15) -0.30384(13) 0.0390(5) Uani 1 1 d . . . H8 H 0.3141 -0.0121 -0.3409 0.047 Uiso 1 1 calc R . . C9 C 0.23981(17) 0.10497(16) -0.32121(13) 0.0392(5) Uani 1 1 d . . . C10 C 0.18040(19) 0.15993(16) -0.26613(14) 0.0459(6) Uani 1 1 d . . . H10 H 0.1558 0.2138 -0.2770 0.055 Uiso 1 1 calc R . . Li8 Li -0.0510(3) -0.4340(2) 0.4219(2) 0.0334(8) Uani 1 1 d . . . N3 N -0.09593(14) 0.14729(11) -0.07521(10) 0.0325(4) Uani 1 1 d . . . C11 C 0.15581(18) 0.13805(15) -0.19508(13) 0.0404(5) Uani 1 1 d . . . H11 H 0.1144 0.1769 -0.1583 0.049 Uiso 1 1 calc R . . Li7 Li 0.1151(3) -0.5369(2) 0.3513(2) 0.0358(8) Uani 1 1 d . . . N4 N -0.04343(13) 0.03472(11) -0.15384(9) 0.0298(4) Uani 1 1 d . . . C12 C 0.2690(2) 0.1286(2) -0.39820(15) 0.0558(8) Uani 1 1 d . . . H12A H 0.3379 0.1079 -0.4133 0.084 Uiso 1 1 calc R . . H12B H 0.2475 0.1865 -0.3988 0.084 Uiso 1 1 calc R . . H12C H 0.2405 0.1066 -0.4323 0.084 Uiso 1 1 calc R . . Li6 Li 0.1275(3) -0.4896(2) 0.4886(2) 0.0325(8) Uani 1 1 d . . . N11 N -0.00148(13) -0.34323(10) 0.43608(10) 0.0306(4) Uani 1 1 d . . . C25 C 0.08931(17) 0.19118(14) 0.03749(13) 0.0371(5) Uani 1 1 d . . . H25 H 0.1489 0.1657 0.0065 0.044 Uiso 1 1 calc R . . N12 N 0.14069(13) -0.44104(11) 0.39203(10) 0.0316(4) Uani 1 1 d . . . C26 C 0.0698(2) 0.26752(15) 0.06203(14) 0.0453(6) Uani 1 1 d . . . H26 H 0.1144 0.2945 0.0492 0.054 Uiso 1 1 calc R . . Li5 Li 0.0312(3) -0.6112(2) 0.4582(2) 0.0326(8) Uani 1 1 d . . . N7 N 0.19187(13) -0.60174(11) 0.51539(10) 0.0308(4) Uani 1 1 d . . . C27 C -0.0181(2) 0.30484(15) 0.10678(14) 0.0464(6) Uani 1 1 d . . . H27 H -0.0347 0.3586 0.1241 0.056 Uiso 1 1 calc R . . N8 N 0.16409(13) -0.63742(10) 0.40447(9) 0.0295(4) Uani 1 1 d . . . C28 C -0.08044(18) 0.26459(14) 0.12583(13) 0.0402(6) Uani 1 1 d . . . H28 H -0.1400 0.2901 0.1568 0.048 Uiso 1 1 calc R . . C29 C -0.05615(16) 0.18470(13) 0.09929(11) 0.0294(5) Uani 1 1 d . . . C30 C -0.19999(16) 0.17235(12) 0.16681(12) 0.0319(5) Uani 1 1 d . . . Li9 Li -0.5112(4) -0.1986(3) 0.2250(3) 0.0517(11) Uani 1 1 d . . . C35 C -0.28708(17) 0.19047(14) 0.14695(14) 0.0407(5) Uani 1 1 d . . . H35 H -0.2903 0.1879 0.0965 0.049 Uiso 1 1 calc R . . C34 C -0.36977(18) 0.21236(15) 0.20010(16) 0.0479(6) Uani 1 1 d . . . H34 H -0.4287 0.2244 0.1853 0.058 Uiso 1 1 calc R . . N9 N -0.08659(13) -0.59130(11) 0.41584(10) 0.0312(4) Uani 1 1 d . . . C33 C -0.36796(18) 0.21690(15) 0.27430(15) 0.0450(6) Uani 1 1 d . . . N10 N -0.02216(13) -0.51324(10) 0.33826(9) 0.0300(4) Uani 1 1 d . . . C32 C -0.28078(19) 0.19941(15) 0.29386(13) 0.0423(6) Uani 1 1 d . . . H32 H -0.2779 0.2027 0.3443 0.051 Uiso 1 1 calc R . . C31 C -0.19754(17) 0.17718(14) 0.24140(12) 0.0364(5) Uani 1 1 d . . . H31 H -0.1387 0.1652 0.2563 0.044 Uiso 1 1 calc R . . C36 C -0.4579(2) 0.2399(2) 0.33198(19) 0.0670(9) Uani 1 1 d . . . H36A H -0.4465 0.2105 0.3757 0.101 Uiso 1 1 calc R . . H36B H -0.5070 0.2272 0.3125 0.101 Uiso 1 1 calc R . . H36C H -0.4785 0.2969 0.3451 0.101 Uiso 1 1 calc R . . C13 C -0.14750(19) 0.22495(14) -0.05927(14) 0.0423(6) Uani 1 1 d . . . H13 H -0.1479 0.2484 -0.0133 0.051 Uiso 1 1 calc R . . C14 C -0.1987(2) 0.27143(16) -0.10496(15) 0.0527(7) Uani 1 1 d . . . H14 H -0.2337 0.3256 -0.0914 0.063 Uiso 1 1 calc R . . C15 C -0.1979(2) 0.23678(16) -0.17224(15) 0.0499(7) Uani 1 1 d . . . H15 H -0.2335 0.2673 -0.2052 0.060 Uiso 1 1 calc R . . C16 C -0.14624(17) 0.15917(15) -0.19104(13) 0.0380(5) Uani 1 1 d . . . H16 H -0.1454 0.1359 -0.2372 0.046 Uiso 1 1 calc R . . C17 C -0.09381(15) 0.11309(13) -0.14176(11) 0.0284(4) Uani 1 1 d . . . C18 C -0.03175(15) -0.00021(13) -0.22592(11) 0.0300(5) Uani 1 1 d . . . C19 C 0.02721(17) 0.01679(14) -0.28618(12) 0.0362(5) Uani 1 1 d . . . H19 H 0.0565 0.0554 -0.2805 0.043 Uiso 1 1 calc R . . C20 C 0.04338(18) -0.02226(16) -0.35438(13) 0.0412(6) Uani 1 1 d . . . H20 H 0.0842 -0.0102 -0.3946 0.049 Uiso 1 1 calc R . . C21 C 0.00157(19) -0.07822(16) -0.36522(13) 0.0425(6) Uani 1 1 d . . . C22 C -0.0567(2) -0.09449(17) -0.30521(14) 0.0474(6) Uani 1 1 d . . . H22 H -0.0859 -0.1330 -0.3111 0.057 Uiso 1 1 calc R . . C23 C -0.07371(18) -0.05630(15) -0.23665(13) 0.0400(6) Uani 1 1 d . . . H23 H -0.1145 -0.0687 -0.1966 0.048 Uiso 1 1 calc R . . C24 C 0.0170(3) -0.1199(2) -0.43957(15) 0.0645(9) Uani 1 1 d . . . H24A H -0.0236 -0.1529 -0.4369 0.097 Uiso 1 1 calc R . . H24B H 0.0832 -0.1533 -0.4542 0.097 Uiso 1 1 calc R . . H24C H 0.0015 -0.0804 -0.4759 0.097 Uiso 1 1 calc R . . C61 C -0.05712(17) -0.26587(13) 0.44239(13) 0.0358(5) Uani 1 1 d . . . H61 H -0.1200 -0.2527 0.4695 0.043 Uiso 1 1 calc R . . C62 C -0.02829(19) -0.20614(14) 0.41221(13) 0.0408(6) Uani 1 1 d . . . H62 H -0.0701 -0.1531 0.4169 0.049 Uiso 1 1 calc R . . C63 C 0.0645(2) -0.22538(15) 0.37421(14) 0.0451(6) Uani 1 1 d . . . H63 H 0.0874 -0.1848 0.3538 0.054 Uiso 1 1 calc R . . C64 C 0.12279(19) -0.30205(14) 0.36607(13) 0.0400(5) Uani 1 1 d . . . H64 H 0.1861 -0.3147 0.3401 0.048 Uiso 1 1 calc R . . C65 C 0.08909(16) -0.36305(13) 0.39626(11) 0.0302(5) Uani 1 1 d . . . C66 C 0.23248(16) -0.46600(13) 0.34517(12) 0.0338(5) Uani 1 1 d . . . C71 C 0.24350(18) -0.46505(15) 0.26885(13) 0.0413(6) Uani 1 1 d . . . H71 H 0.1899 -0.4429 0.2474 0.050 Uiso 1 1 calc R . . C70 C 0.3324(2) -0.49625(16) 0.22395(15) 0.0479(6) Uani 1 1 d . . . H70 H 0.3386 -0.4945 0.1722 0.057 Uiso 1 1 calc R . . C69 C 0.41172(19) -0.52979(15) 0.25321(16) 0.0475(6) Uani 1 1 d . . . C68 C 0.40041(18) -0.53045(16) 0.32918(16) 0.0471(6) Uani 1 1 d . . . H68 H 0.4541 -0.5529 0.3505 0.057 Uiso 1 1 calc R . . C67 C 0.31192(18) -0.49883(15) 0.37453(14) 0.0412(6) Uani 1 1 d . . . H67 H 0.3060 -0.4998 0.4263 0.049 Uiso 1 1 calc R . . C72 C 0.5081(2) -0.5652(2) 0.2040(2) 0.0695(9) Uani 1 1 d . . . H72A H 0.5127 -0.6159 0.1807 0.104 Uiso 1 1 calc R . . H72B H 0.5569 -0.5739 0.2334 0.104 Uiso 1 1 calc R . . H72C H 0.5172 -0.5287 0.1660 0.104 Uiso 1 1 calc R . . C37 C 0.24458(17) -0.61590(14) 0.56837(13) 0.0373(5) Uani 1 1 d . . . H37 H 0.2236 -0.5800 0.6106 0.045 Uiso 1 1 calc R . . C38 C 0.32536(18) -0.67809(16) 0.56473(14) 0.0449(6) Uani 1 1 d . . . H38 H 0.3596 -0.6857 0.6033 0.054 Uiso 1 1 calc R . . C39 C 0.35614(17) -0.73039(15) 0.50247(13) 0.0426(6) Uani 1 1 d . . . H39 H 0.4123 -0.7744 0.4981 0.051 Uiso 1 1 calc R . . C40 C 0.30567(16) -0.71845(14) 0.44771(12) 0.0354(5) Uani 1 1 d . . . H40 H 0.3268 -0.7543 0.4055 0.043 Uiso 1 1 calc R . . C41 C 0.22198(15) -0.65277(12) 0.45377(11) 0.0274(4) Uani 1 1 d . . . C42 C 0.19874(15) -0.68157(12) 0.33476(12) 0.0300(5) Uani 1 1 d . . . C47 C 0.28139(17) -0.67977(14) 0.28821(12) 0.0355(5) Uani 1 1 d . . . H47 H 0.3165 -0.6496 0.3033 0.043 Uiso 1 1 calc R . . C46 C 0.31260(18) -0.72142(15) 0.22030(13) 0.0409(6) Uani 1 1 d . . . H46 H 0.3698 -0.7203 0.1902 0.049 Uiso 1 1 calc R . . C45 C 0.26241(19) -0.76480(15) 0.19511(13) 0.0413(6) Uani 1 1 d . . . C44 C 0.17751(18) -0.76263(14) 0.23946(13) 0.0383(5) Uani 1 1 d . . . H44 H 0.1398 -0.7891 0.2223 0.046 Uiso 1 1 calc R . . C43 C 0.14638(17) -0.72250(13) 0.30855(12) 0.0343(5) Uani 1 1 d . . . H43 H 0.0886 -0.7230 0.3382 0.041 Uiso 1 1 calc R . . C48 C 0.3008(2) -0.81567(19) 0.12354(15) 0.0599(8) Uani 1 1 d . . . H48A H 0.2734 -0.7863 0.0842 0.090 Uiso 1 1 calc R . . H48B H 0.2842 -0.8643 0.1289 0.090 Uiso 1 1 calc R . . H48C H 0.3695 -0.8293 0.1113 0.090 Uiso 1 1 calc R . . C49 C -0.13683(19) -0.64175(16) 0.42853(14) 0.0444(6) Uani 1 1 d . . . H49 H -0.1431 -0.6627 0.4756 0.053 Uiso 1 1 calc R . . C50 C -0.1789(3) -0.6643(2) 0.37819(16) 0.0654(9) Uani 1 1 d . . . H50 H -0.2116 -0.7014 0.3888 0.078 Uiso 1 1 calc R . . C51 C -0.1720(2) -0.6309(2) 0.31022(16) 0.0648(9) Uani 1 1 d . . . H51 H -0.2035 -0.6430 0.2747 0.078 Uiso 1 1 calc R . . C52 C -0.12081(19) -0.58115(17) 0.29431(13) 0.0454(6) Uani 1 1 d . . . H52 H -0.1160 -0.5592 0.2477 0.054 Uiso 1 1 calc R . . C53 C -0.07439(15) -0.56211(12) 0.34765(11) 0.0300(5) Uani 1 1 d . . . C54 C 0.00237(15) -0.48934(13) 0.26557(12) 0.0307(5) Uani 1 1 d . . . C59 C -0.02108(18) -0.40943(14) 0.25186(13) 0.0380(5) Uani 1 1 d . . . H59 H -0.0572 -0.3706 0.2904 0.046 Uiso 1 1 calc R . . C58 C 0.0076(2) -0.38571(15) 0.18266(14) 0.0455(6) Uani 1 1 d . . . H58 H -0.0089 -0.3307 0.1749 0.055 Uiso 1 1 calc R . . C57 C 0.0596(2) -0.44006(16) 0.12474(13) 0.0443(6) Uani 1 1 d . . . C56 C 0.0854(2) -0.51981(16) 0.13908(13) 0.0449(6) Uani 1 1 d . . . H56 H 0.1226 -0.5584 0.1007 0.054 Uiso 1 1 calc R . . C55 C 0.05805(18) -0.54426(14) 0.20805(12) 0.0379(5) Uani 1 1 d . . . H55 H 0.0775 -0.5992 0.2163 0.045 Uiso 1 1 calc R . . C60 C 0.0858(3) -0.4147(2) 0.04856(16) 0.0680(9) Uani 1 1 d . . . H60A H 0.1547 -0.4312 0.0337 0.102 Uiso 1 1 calc R . . H60B H 0.0594 -0.3570 0.0483 0.102 Uiso 1 1 calc R . . H60C H 0.0606 -0.4396 0.0141 0.102 Uiso 1 1 calc R . . C77 C -0.58837(19) 0.02044(15) 0.33165(16) 0.0473(6) Uani 1 1 d . . . C80 C -0.5178(3) 0.0233(2) 0.26130(19) 0.0782(11) Uani 1 1 d . . . H80A H -0.5435 0.0166 0.2182 0.117 Uiso 1 1 calc R . . H80B H -0.4580 -0.0194 0.2598 0.117 Uiso 1 1 calc R . . H80C H -0.5071 0.0745 0.2612 0.117 Uiso 1 1 calc R . . C79 C -0.6810(3) 0.08684(19) 0.3314(3) 0.0855(12) Uani 1 1 d . . . H79A H -0.6690 0.1374 0.3257 0.128 Uiso 1 1 calc R . . H79B H -0.7252 0.0896 0.3778 0.128 Uiso 1 1 calc R . . H79C H -0.7082 0.0761 0.2904 0.128 Uiso 1 1 calc R . . C78 C -0.5483(2) 0.03783(19) 0.39714(18) 0.0624(8) Uani 1 1 d . . . H78A H -0.5428 0.0910 0.3947 0.094 Uiso 1 1 calc R . . H78B H -0.4860 -0.0014 0.3955 0.094 Uiso 1 1 calc R . . H78C H -0.5907 0.0350 0.4431 0.094 Uiso 1 1 calc R . . C73 C -0.6930(2) -0.1095(2) 0.41832(18) 0.0651(8) Uani 1 1 d . . . C76 C -0.7904(4) -0.0458(4) 0.4284(4) 0.168(3) Uani 1 1 d . . . H76A H -0.8137 -0.0429 0.3825 0.252 Uiso 1 1 calc R . . H76B H -0.7856 0.0056 0.4415 0.252 Uiso 1 1 calc R . . H76C H -0.8344 -0.0594 0.4677 0.252 Uiso 1 1 calc R . . C74 C -0.6586(5) -0.1112(4) 0.4897(2) 0.138(2) Uani 1 1 d . . . H74A H -0.7055 -0.1195 0.5300 0.208 Uiso 1 1 calc R . . H74B H -0.6491 -0.0608 0.4994 0.208 Uiso 1 1 calc R . . H74C H -0.5988 -0.1546 0.4859 0.208 Uiso 1 1 calc R . . C75 C -0.7042(4) -0.1892(3) 0.4035(3) 0.1181(18) Uani 1 1 d . . . H75A H -0.7523 -0.1976 0.4428 0.177 Uiso 1 1 calc R . . H75B H -0.6439 -0.2314 0.4020 0.177 Uiso 1 1 calc R . . H75C H -0.7235 -0.1901 0.3563 0.177 Uiso 1 1 calc R . . C81 C -0.6510(2) -0.10027(18) 0.23898(17) 0.0560(7) Uani 1 1 d . . . H81A H -0.7137 -0.0612 0.2413 0.084 Uiso 1 1 calc R . . H81B H -0.6546 -0.1538 0.2345 0.084 Uiso 1 1 calc R . . H81C H -0.6072 -0.0921 0.1962 0.084 Uiso 1 1 calc R . . C82 C -0.4748(2) -0.16847(17) 0.33019(16) 0.0519(7) Uani 1 1 d . . . H82A H -0.4311 -0.1641 0.2856 0.078 Uiso 1 1 calc R . . H82B H -0.4798 -0.2218 0.3302 0.078 Uiso 1 1 calc R . . H82C H -0.4512 -0.1588 0.3736 0.078 Uiso 1 1 calc R . . C83 C -0.5152(2) -0.32254(17) 0.21120(16) 0.0535(7) Uani 1 1 d . . . H83A H -0.5160 -0.3771 0.2145 0.080 Uiso 1 1 calc R . . H83B H -0.5767 -0.2878 0.2039 0.080 Uiso 1 1 calc R . . H83C H -0.5021 -0.3050 0.2568 0.080 Uiso 1 1 calc R . . C84 C -0.4028(3) -0.20641(18) 0.12162(17) 0.0636(8) Uani 1 1 d . . . H84A H -0.3777 -0.1958 0.1638 0.095 Uiso 1 1 calc R . . H84B H -0.4655 -0.1675 0.1236 0.095 Uiso 1 1 calc R . . H84C H -0.3605 -0.2026 0.0760 0.095 Uiso 1 1 calc R . . C89 C -0.4548(3) -0.34022(18) 0.03292(17) 0.0654(9) Uani 1 1 d . . . C91 C -0.5005(4) -0.4051(3) 0.0428(2) 0.0992(15) Uani 1 1 d . . . H91A H -0.5519 -0.3907 0.0861 0.149 Uiso 1 1 calc R . . H91B H -0.4533 -0.4554 0.0494 0.149 Uiso 1 1 calc R . . H91C H -0.5257 -0.4107 -0.0009 0.149 Uiso 1 1 calc R . . C90 C -0.5280(4) -0.2653(3) 0.0146(3) 0.1008(15) Uani 1 1 d . . . H90A H -0.5516 -0.2772 -0.0280 0.151 Uiso 1 1 calc R . . H90B H -0.4989 -0.2241 0.0033 0.151 Uiso 1 1 calc R . . H90C H -0.5806 -0.2466 0.0569 0.151 Uiso 1 1 calc R . . C92 C -0.3715(4) -0.3664(3) -0.03387(19) 0.1023(16) Uani 1 1 d . . . H92A H -0.3955 -0.3703 -0.0785 0.153 Uiso 1 1 calc R . . H92B H -0.3277 -0.4182 -0.0262 0.153 Uiso 1 1 calc R . . H92C H -0.3384 -0.3273 -0.0392 0.153 Uiso 1 1 calc R . . C85 C -0.2877(2) -0.39053(18) 0.14185(16) 0.0539(7) Uani 1 1 d . . . C86 C -0.2765(3) -0.3728(2) 0.2201(2) 0.0755(10) Uani 1 1 d . . . H86A H -0.3272 -0.3822 0.2560 0.113 Uiso 1 1 calc R . . H86B H -0.2799 -0.3174 0.2259 0.113 Uiso 1 1 calc R . . H86C H -0.2154 -0.4076 0.2281 0.113 Uiso 1 1 calc R . . C88 C -0.2040(3) -0.3789(3) 0.0877(2) 0.0866(12) Uani 1 1 d . . . H88A H -0.1452 -0.4188 0.0944 0.130 Uiso 1 1 calc R . . H88B H -0.2012 -0.3258 0.0971 0.130 Uiso 1 1 calc R . . H88C H -0.2122 -0.3847 0.0372 0.130 Uiso 1 1 calc R . . C87 C -0.2790(2) -0.4785(2) 0.1348(2) 0.0700(9) Uani 1 1 d . . . H87A H -0.2863 -0.4916 0.0856 0.105 Uiso 1 1 calc R . . H87B H -0.3283 -0.4886 0.1717 0.105 Uiso 1 1 calc R . . H87C H -0.2169 -0.5113 0.1427 0.105 Uiso 1 1 calc R . . C96 C -0.4267(3) -0.5367(3) 0.4609(3) 0.0819(17) Uiso 0.50 1 d PDU . . H96 H -0.3754 -0.5851 0.4532 0.098 Uiso 0.50 1 calc PRD . . C94 C -0.4984(5) -0.4148(5) 0.4249(4) 0.120(2) Uiso 0.50 1 d PDU . . H94 H -0.5041 -0.3721 0.3936 0.144 Uiso 0.50 1 calc PRD . . C95 C -0.4206(6) -0.4829(4) 0.4086(4) 0.108(2) Uiso 0.50 1 d PDU . . H95 H -0.3705 -0.4913 0.3672 0.130 Uiso 0.50 1 calc PRD . . C97 C -0.4953(3) -0.5316(4) 0.5229(3) 0.102(2) Uiso 0.50 1 d PDU . . C93 C -0.5681(4) -0.4084(4) 0.4870(3) 0.117(3) Uiso 0.50 1 d PDU . . H1A H 0.0000 0.0000 0.0000 0.025(8) Uiso 1 2 d S . . H2A H 0.0000 -0.5000 0.5000 0.031(8) Uiso 1 2 d S . . C98 C -0.4805(8) -0.6020(5) 0.5696(5) 0.160(4) Uiso 0.50 1 d PDU . . H98A H -0.4882 -0.6462 0.5433 0.239 Uiso 0.50 1 calc PR . . H98B H -0.5269 -0.5878 0.6160 0.239 Uiso 0.50 1 calc PR . . H98C H -0.4168 -0.6176 0.5800 0.239 Uiso 0.50 1 calc PR . . H93 H -0.6190(6) -0.3598(5) 0.4944(7) 0.10(3) Uiso 0.50 1 d PD . . 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 N1 0.0312(10) 0.0342(10) 0.0288(9) 0.0054(7) -0.0054(7) -0.0127(8) C1 0.0394(13) 0.0466(14) 0.0334(12) 0.0118(10) -0.0115(10) -0.0195(11) Li1 0.039(2) 0.038(2) 0.0290(18) 0.0000(15) -0.0046(15) -0.0181(17) N2 0.0288(9) 0.0336(10) 0.0271(9) 0.0035(7) -0.0045(7) -0.0123(8) C2 0.0440(15) 0.080(2) 0.0484(15) 0.0243(14) -0.0224(12) -0.0298(14) Li2 0.036(2) 0.035(2) 0.040(2) 0.0017(16) -0.0091(16) -0.0132(16) Al1 0.0339(4) 0.0347(4) 0.0361(4) 0.0013(3) -0.0097(3) -0.0084(3) N5 0.0351(10) 0.0304(9) 0.0283(9) -0.0004(7) -0.0037(8) -0.0144(8) C3 0.0426(15) 0.093(2) 0.0551(17) 0.0284(16) -0.0199(13) -0.0410(16) Li3 0.0306(19) 0.037(2) 0.0300(18) -0.0010(15) -0.0026(15) -0.0091(16) Al2 0.0548(5) 0.0381(4) 0.0361(4) -0.0010(3) -0.0028(3) -0.0191(3) N6 0.0333(10) 0.0294(9) 0.0277(9) -0.0026(7) -0.0003(7) -0.0114(8) C4 0.0387(13) 0.0580(16) 0.0379(13) 0.0151(11) -0.0088(10) -0.0267(12) Li4 0.040(2) 0.0337(19) 0.0287(18) 0.0051(15) -0.0036(15) -0.0157(16) C5 0.0309(11) 0.0280(11) 0.0274(10) 0.0009(8) -0.0031(9) -0.0123(9) C6 0.0267(11) 0.0350(11) 0.0270(10) 0.0043(9) -0.0057(8) -0.0142(9) C7 0.0362(12) 0.0355(12) 0.0342(12) 0.0045(9) -0.0030(10) -0.0134(10) C8 0.0346(12) 0.0488(14) 0.0316(12) -0.0008(10) 0.0011(10) -0.0153(11) C9 0.0334(12) 0.0558(15) 0.0329(12) 0.0136(11) -0.0081(10) -0.0201(11) C10 0.0501(15) 0.0407(14) 0.0446(14) 0.0172(11) -0.0076(12) -0.0128(12) Li8 0.039(2) 0.0316(19) 0.0289(18) -0.0021(14) -0.0032(15) -0.0129(16) N3 0.0391(10) 0.0321(10) 0.0288(9) 0.0037(7) -0.0085(8) -0.0142(8) C11 0.0451(14) 0.0365(13) 0.0349(12) 0.0031(10) -0.0016(10) -0.0105(11) Li7 0.037(2) 0.0320(19) 0.038(2) 0.0031(15) -0.0091(16) -0.0112(16) N4 0.0347(10) 0.0344(10) 0.0224(9) 0.0044(7) -0.0071(7) -0.0133(8) C12 0.0445(15) 0.083(2) 0.0386(14) 0.0250(14) -0.0056(12) -0.0212(15) Li6 0.037(2) 0.0293(18) 0.0307(18) 0.0054(14) -0.0057(15) -0.0102(15) N11 0.0358(10) 0.0279(9) 0.0295(9) 0.0037(7) -0.0070(8) -0.0122(8) C25 0.0374(13) 0.0405(13) 0.0353(12) 0.0011(10) -0.0029(10) -0.0180(10) N12 0.0336(10) 0.0329(10) 0.0291(9) 0.0030(7) -0.0021(8) -0.0141(8) C26 0.0534(16) 0.0441(14) 0.0454(14) -0.0012(11) -0.0027(12) -0.0297(12) Li5 0.0311(19) 0.0322(19) 0.0328(19) 0.0014(15) -0.0039(15) -0.0096(15) N7 0.0302(10) 0.0294(9) 0.0310(9) 0.0000(7) -0.0065(8) -0.0072(8) C27 0.0642(17) 0.0333(13) 0.0432(14) -0.0044(10) -0.0011(12) -0.0236(12) N8 0.0302(9) 0.0282(9) 0.0277(9) -0.0014(7) -0.0046(7) -0.0072(7) C28 0.0471(14) 0.0339(12) 0.0358(12) -0.0053(10) 0.0031(10) -0.0145(11) C29 0.0355(12) 0.0314(11) 0.0223(10) 0.0013(8) -0.0053(9) -0.0126(9) C30 0.0345(12) 0.0260(10) 0.0328(11) -0.0007(9) 0.0001(9) -0.0106(9) Li9 0.061(3) 0.044(2) 0.049(3) -0.0015(19) -0.012(2) -0.014(2) C35 0.0402(13) 0.0379(13) 0.0397(13) 0.0035(10) -0.0059(10) -0.0083(11) C34 0.0328(13) 0.0412(14) 0.0625(17) 0.0022(12) -0.0043(12) -0.0051(11) N9 0.0348(10) 0.0311(9) 0.0291(9) 0.0002(7) -0.0057(8) -0.0129(8) C33 0.0409(14) 0.0347(13) 0.0519(15) -0.0043(11) 0.0099(12) -0.0130(11) N10 0.0362(10) 0.0300(9) 0.0239(9) 0.0009(7) -0.0065(7) -0.0110(8) C32 0.0528(16) 0.0390(13) 0.0330(12) -0.0059(10) 0.0053(11) -0.0202(12) C31 0.0395(13) 0.0375(12) 0.0328(12) -0.0034(9) -0.0015(10) -0.0165(10) C36 0.0470(17) 0.0619(19) 0.077(2) -0.0087(16) 0.0213(15) -0.0165(15) C13 0.0524(15) 0.0359(13) 0.0370(13) 0.0003(10) -0.0091(11) -0.0124(11) C14 0.0637(18) 0.0367(14) 0.0513(16) 0.0043(12) -0.0183(13) -0.0039(13) C15 0.0550(16) 0.0452(15) 0.0461(15) 0.0121(12) -0.0194(12) -0.0066(13) C16 0.0415(13) 0.0434(13) 0.0305(12) 0.0064(10) -0.0108(10) -0.0139(11) C17 0.0296(11) 0.0341(11) 0.0243(10) 0.0049(8) -0.0033(8) -0.0153(9) C18 0.0302(11) 0.0356(12) 0.0250(10) 0.0029(9) -0.0074(8) -0.0109(9) C19 0.0389(13) 0.0436(13) 0.0312(12) 0.0042(10) -0.0052(10) -0.0216(11) C20 0.0445(14) 0.0527(15) 0.0267(11) 0.0018(10) -0.0003(10) -0.0205(12) C21 0.0513(15) 0.0476(14) 0.0287(12) -0.0045(10) -0.0063(10) -0.0175(12) C22 0.0626(17) 0.0541(16) 0.0374(13) 0.0001(11) -0.0097(12) -0.0355(14) C23 0.0479(14) 0.0512(15) 0.0298(12) 0.0053(10) -0.0053(10) -0.0298(12) C24 0.089(2) 0.073(2) 0.0353(15) -0.0150(14) -0.0030(14) -0.0360(18) C61 0.0404(13) 0.0324(12) 0.0351(12) 0.0025(9) -0.0090(10) -0.0117(10) C62 0.0520(15) 0.0275(12) 0.0424(13) 0.0055(10) -0.0107(11) -0.0118(11) C63 0.0597(17) 0.0343(13) 0.0460(14) 0.0100(11) -0.0054(12) -0.0247(12) C64 0.0466(14) 0.0387(13) 0.0372(13) 0.0041(10) -0.0009(10) -0.0218(11) C65 0.0381(12) 0.0339(12) 0.0224(10) 0.0043(8) -0.0070(9) -0.0162(10) C66 0.0375(12) 0.0318(11) 0.0349(12) 0.0015(9) -0.0016(9) -0.0185(10) C71 0.0430(14) 0.0461(14) 0.0336(12) 0.0040(10) -0.0021(10) -0.0160(11) C70 0.0548(16) 0.0459(15) 0.0386(14) 0.0032(11) 0.0062(12) -0.0196(13) C69 0.0424(14) 0.0376(13) 0.0583(17) -0.0004(12) 0.0078(12) -0.0178(11) C68 0.0337(13) 0.0447(14) 0.0651(18) 0.0035(12) -0.0098(12) -0.0158(11) C67 0.0397(13) 0.0477(14) 0.0410(13) 0.0022(11) -0.0084(11) -0.0206(11) C72 0.0495(17) 0.0574(18) 0.087(2) 0.0019(16) 0.0195(16) -0.0170(15) C37 0.0401(13) 0.0386(13) 0.0322(12) 0.0001(9) -0.0108(10) -0.0096(10) C38 0.0401(14) 0.0514(15) 0.0385(13) 0.0037(11) -0.0142(11) -0.0050(12) C39 0.0335(13) 0.0418(14) 0.0410(13) 0.0047(11) -0.0051(10) 0.0019(10) C40 0.0340(12) 0.0331(12) 0.0319(12) 0.0028(9) -0.0015(9) -0.0041(10) C41 0.0280(11) 0.0267(10) 0.0273(10) 0.0034(8) -0.0025(8) -0.0101(9) C42 0.0334(11) 0.0249(10) 0.0288(11) 0.0005(8) -0.0049(9) -0.0062(9) C47 0.0379(13) 0.0366(12) 0.0338(12) 0.0015(9) -0.0052(10) -0.0156(10) C46 0.0411(13) 0.0463(14) 0.0316(12) 0.0019(10) 0.0019(10) -0.0144(11) C45 0.0508(15) 0.0383(13) 0.0303(12) -0.0015(10) -0.0055(11) -0.0099(11) C44 0.0478(14) 0.0324(12) 0.0374(12) -0.0010(10) -0.0123(11) -0.0148(11) C43 0.0361(12) 0.0310(11) 0.0359(12) 0.0011(9) -0.0039(10) -0.0129(10) C48 0.071(2) 0.0625(18) 0.0402(15) -0.0150(13) -0.0009(14) -0.0193(16) C49 0.0556(16) 0.0496(15) 0.0361(13) -0.0006(11) -0.0058(11) -0.0300(13) C50 0.089(2) 0.087(2) 0.0454(16) -0.0036(15) -0.0072(15) -0.067(2) C51 0.078(2) 0.100(3) 0.0393(15) -0.0097(15) -0.0102(14) -0.061(2) C52 0.0520(15) 0.0620(17) 0.0285(12) -0.0037(11) -0.0085(11) -0.0272(13) C53 0.0303(11) 0.0289(11) 0.0268(11) -0.0042(8) -0.0036(8) -0.0056(9) C54 0.0321(11) 0.0324(11) 0.0279(11) 0.0033(9) -0.0088(9) -0.0095(9) C59 0.0442(14) 0.0332(12) 0.0316(12) 0.0002(9) -0.0061(10) -0.0070(10) C58 0.0605(17) 0.0354(13) 0.0405(14) 0.0102(10) -0.0120(12) -0.0148(12) C57 0.0563(16) 0.0485(15) 0.0324(13) 0.0078(11) -0.0079(11) -0.0234(13) C56 0.0555(16) 0.0441(14) 0.0314(12) -0.0038(10) 0.0019(11) -0.0173(12) C55 0.0469(14) 0.0303(12) 0.0319(12) 0.0001(9) -0.0042(10) -0.0087(10) C60 0.105(3) 0.0637(19) 0.0395(15) 0.0130(14) -0.0049(16) -0.0386(19) C77 0.0483(15) 0.0387(14) 0.0556(16) 0.0001(11) -0.0153(12) -0.0123(12) C80 0.101(3) 0.087(3) 0.065(2) 0.0150(18) -0.0100(19) -0.060(2) C79 0.079(2) 0.0363(16) 0.144(4) 0.0039(19) -0.053(2) -0.0061(16) C78 0.065(2) 0.0599(19) 0.069(2) -0.0113(15) -0.0178(16) -0.0271(16) C73 0.0615(19) 0.066(2) 0.0618(19) 0.0173(15) 0.0032(15) -0.0218(16) C76 0.077(3) 0.166(6) 0.183(6) 0.074(5) 0.071(4) 0.009(3) C74 0.191(6) 0.204(6) 0.050(2) 0.039(3) -0.009(3) -0.113(5) C75 0.126(4) 0.113(4) 0.130(4) 0.018(3) 0.013(3) -0.081(3) C81 0.0542(17) 0.0526(16) 0.0615(18) -0.0046(13) -0.0291(14) -0.0079(13) C82 0.0474(15) 0.0510(16) 0.0524(16) -0.0041(12) -0.0231(13) -0.0019(12) C83 0.0552(17) 0.0431(15) 0.0596(17) -0.0028(12) 0.0023(13) -0.0206(13) C84 0.090(2) 0.0519(17) 0.0504(17) -0.0016(13) 0.0040(16) -0.0357(17) C89 0.106(3) 0.0502(17) 0.0503(17) 0.0069(13) -0.0300(17) -0.0307(17) C91 0.169(5) 0.081(3) 0.090(3) 0.017(2) -0.073(3) -0.073(3) C90 0.147(4) 0.078(3) 0.098(3) 0.019(2) -0.077(3) -0.034(3) C92 0.173(5) 0.089(3) 0.0427(19) -0.0019(18) -0.018(2) -0.041(3) C85 0.0463(15) 0.0616(18) 0.0494(16) -0.0068(13) 0.0024(12) -0.0185(13) C86 0.062(2) 0.088(3) 0.070(2) -0.0101(18) -0.0213(17) -0.0104(18) C88 0.059(2) 0.098(3) 0.095(3) -0.012(2) 0.0172(19) -0.034(2) C87 0.0589(19) 0.0576(19) 0.083(2) -0.0007(17) -0.0106(17) -0.0071(15) _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 N1 C1 1.356(3) . ? N1 C5 1.370(3) . ? N1 Li1 2.058(4) . ? N1 Li4 2.129(4) . ? C1 C2 1.359(4) . ? Li1 N6 2.005(4) 2 ? Li1 N3 2.131(4) 2 ? Li1 Li4 2.502(5) . ? Li1 Li3 2.530(5) 2 ? Li1 Li2 2.691(5) . ? Li1 Li3 3.138(6) . ? Li1 Li4 3.141(6) 2 ? N2 C5 1.358(3) . ? N2 C6 1.438(3) . ? N2 Li3 2.000(4) . ? N2 Li2 2.058(4) . ? C2 C3 1.398(4) . ? Li2 N4 2.053(4) . ? Li2 N6 2.065(4) 2 ? Li2 Li3 2.682(5) . ? Li2 Li4 2.700(5) 2 ? Al1 C77 2.009(3) . ? Al1 C73 2.017(3) . ? Al1 C82 2.035(3) . ? Al1 C81 2.045(3) . ? Al1 Li9 2.663(5) . ? N5 C25 1.358(3) . ? N5 C29 1.366(3) . ? N5 Li4 2.042(4) . ? N5 Li3 2.144(4) . ? C3 C4 1.357(4) . ? Li3 N3 2.053(4) . ? Li3 Li4 2.522(5) . ? Li3 Li1 2.530(5) 2 ? Li3 Li4 3.146(5) 2 ? Al2 C89 2.016(3) . ? Al2 C85 2.021(3) . ? Al2 C83 2.040(3) . ? Al2 C84 2.044(3) . ? Al2 Li9 2.673(5) . ? N6 C29 1.361(3) . ? N6 C30 1.436(3) . ? N6 Li1 2.005(4) 2 ? N6 Li2 2.065(4) 2 ? C4 C5 1.418(3) . ? Li4 N4 2.018(4) 2 ? Li4 Li2 2.700(5) 2 ? Li4 Li1 3.141(6) 2 ? Li4 Li3 3.146(5) 2 ? C6 C11 1.387(3) . ? C6 C7 1.389(3) . ? C7 C8 1.385(3) . ? C8 C9 1.384(4) . ? C9 C10 1.382(4) . ? C9 C12 1.516(3) . ? C10 C11 1.393(3) . ? Li8 N10 1.989(4) . ? Li8 N11 2.034(4) . ? Li8 N7 2.137(4) 2_546 ? Li8 Li5 2.475(5) 2_546 ? Li8 Li6 2.504(5) 2_546 ? Li8 Li7 2.697(5) . ? Li8 C37 2.772(5) 2_546 ? Li8 Li6 3.085(6) . ? Li8 Li5 3.133(5) . ? N3 C13 1.357(3) . ? N3 C17 1.370(3) . ? N3 Li1 2.131(4) 2 ? Li7 N8 2.043(4) . ? Li7 N12 2.051(4) . ? Li7 N10 2.064(4) . ? Li7 Li5 2.732(5) . ? Li7 Li6 2.748(5) . ? N4 C17 1.358(3) . ? N4 C18 1.433(3) . ? N4 Li4 2.018(4) 2 ? Li6 N12 1.996(4) . ? Li6 N7 2.034(4) . ? Li6 N9 2.152(4) 2_546 ? Li6 Li8 2.504(5) 2_546 ? Li6 Li5 2.528(5) 2_546 ? Li6 Li5 3.096(5) . ? N11 C61 1.361(3) . ? N11 C65 1.373(3) . ? N11 Li5 2.149(4) 2_546 ? C25 C26 1.358(3) . ? N12 C65 1.356(3) . ? N12 C66 1.435(3) . ? C26 C27 1.393(4) . ? Li5 N8 1.989(4) . ? Li5 N9 2.029(4) . ? Li5 N11 2.149(4) 2_546 ? Li5 Li8 2.475(5) 2_546 ? Li5 Li6 2.528(5) 2_546 ? N7 C37 1.361(3) . ? N7 C41 1.373(3) . ? N7 Li8 2.137(4) 2_546 ? C27 C28 1.365(4) . ? N8 C41 1.360(3) . ? N8 C42 1.433(3) . ? C28 C29 1.417(3) . ? C30 C35 1.387(3) . ? C30 C31 1.397(3) . ? C30 Li2 2.537(4) 2 ? C35 C34 1.390(4) . ? C34 C33 1.387(4) . ? N9 C49 1.354(3) . ? N9 C53 1.372(3) . ? N9 Li6 2.152(4) 2_546 ? C33 C32 1.387(4) . ? C33 C36 1.511(4) . ? N10 C53 1.351(3) . ? N10 C54 1.433(3) . ? C32 C31 1.389(3) . ? C13 C14 1.362(4) . ? C14 C15 1.392(4) . ? C15 C16 1.364(4) . ? C16 C17 1.418(3) . ? C18 C23 1.385(3) . ? C18 C19 1.396(3) . ? C19 C20 1.387(3) . ? C20 C21 1.382(4) . ? C21 C22 1.381(4) . ? C21 C24 1.511(3) . ? C22 C23 1.385(3) . ? C61 C62 1.361(3) . ? C62 C63 1.391(4) . ? C63 C64 1.362(4) . ? C64 C65 1.420(3) . ? C66 C67 1.382(4) . ? C66 C71 1.396(3) . ? C71 C70 1.391(4) . ? C70 C69 1.382(4) . ? C69 C68 1.389(4) . ? C69 C72 1.516(4) . ? C68 C67 1.391(4) . ? C37 C38 1.360(4) . ? C37 Li8 2.772(5) 2_546 ? C38 C39 1.394(4) . ? C39 C40 1.367(3) . ? C40 C41 1.416(3) . ? C42 C43 1.392(3) . ? C42 C47 1.398(3) . ? C47 C46 1.385(3) . ? C46 C45 1.389(4) . ? C45 C44 1.387(4) . ? C45 C48 1.517(3) . ? C44 C43 1.392(3) . ? C49 C50 1.359(4) . ? C50 C51 1.396(4) . ? C51 C52 1.359(4) . ? C52 C53 1.423(3) . ? C54 C59 1.391(3) . ? C54 C55 1.396(3) . ? C59 C58 1.388(3) . ? C58 C57 1.383(4) . ? C57 C56 1.390(4) . ? C57 C60 1.506(4) . ? C56 C55 1.385(3) . ? C77 C79 1.528(4) . ? C77 C78 1.536(4) . ? C77 C80 1.540(4) . ? C73 C74 1.514(6) . ? C73 C75 1.519(6) . ? C73 C76 1.533(6) . ? C89 C91 1.528(5) . ? C89 C90 1.529(5) . ? C89 C92 1.548(6) . ? C85 C87 1.537(5) . ? C85 C86 1.540(4) . ? C85 C88 1.541(4) . ? C96 C95 1.379(3) . ? C96 C97 1.383(3) . ? C94 C95 1.385(3) . ? C94 C93 1.391(3) . ? C97 C97 1.400(14) 2_446 ? C97 C98 1.507(3) . ? C93 C98 1.219(11) 2_446 ? C93 C96 1.385(3) 2_446 ? 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 N1 C5 118.66(19) . . ? C1 N1 Li1 122.82(19) . . ? C5 N1 Li1 106.36(17) . . ? C1 N1 Li4 107.80(18) . . ? C5 N1 Li4 120.43(18) . . ? Li1 N1 Li4 73.35(16) . . ? N1 C1 C2 124.2(2) . . ? N6 Li1 N1 133.4(2) 2 . ? N6 Li1 N3 113.16(18) 2 2 ? N1 Li1 N3 107.59(18) . 2 ? N6 Li1 Li4 150.3(2) 2 . ? N1 Li1 Li4 54.63(13) . . ? N3 Li1 Li4 82.74(15) 2 . ? N6 Li1 Li3 92.91(17) 2 2 ? N1 Li1 Li3 131.02(19) . 2 ? N3 Li1 Li3 51.41(13) 2 2 ? Li4 Li1 Li3 77.39(16) . 2 ? N6 Li1 Li2 49.57(13) 2 . ? N1 Li1 Li2 96.78(17) . . ? N3 Li1 Li2 154.3(2) 2 . ? Li4 Li1 Li2 105.73(18) . . ? Li3 Li1 Li2 105.88(18) 2 . ? N6 Li1 Li3 101.26(17) 2 . ? N1 Li1 Li3 68.62(14) . . ? N3 Li1 Li3 127.84(18) 2 . ? Li4 Li1 Li3 51.64(13) . . ? Li3 Li1 Li3 90.48(16) 2 . ? Li2 Li1 Li3 54.14(13) . . ? N6 Li1 Li4 62.87(13) 2 2 ? N1 Li1 Li4 128.72(18) . 2 ? N3 Li1 Li4 102.19(16) 2 2 ? Li4 Li1 Li4 90.03(16) . 2 ? Li3 Li1 Li4 51.44(13) 2 2 ? Li2 Li1 Li4 54.50(13) . 2 ? Li3 Li1 Li4 60.13(12) . 2 ? C5 N2 C6 116.00(17) . . ? C5 N2 Li3 115.04(17) . . ? C6 N2 Li3 119.19(18) . . ? C5 N2 Li2 129.67(18) . . ? C6 N2 Li2 89.03(16) . . ? Li3 N2 Li2 82.73(17) . . ? C1 C2 C3 117.4(2) . . ? N4 Li2 N2 113.48(19) . . ? N4 Li2 N6 114.9(2) . 2 ? N2 Li2 N6 114.0(2) . 2 ? N4 Li2 Li3 71.35(15) . . ? N2 Li2 Li3 47.69(12) . . ? N6 Li2 Li3 116.08(19) 2 . ? N4 Li2 Li1 115.66(19) . . ? N2 Li2 Li1 72.09(15) . . ? N6 Li2 Li1 47.67(12) 2 . ? Li3 Li2 Li1 71.47(15) . . ? N4 Li2 Li4 47.89(13) . 2 ? N2 Li2 Li4 115.96(19) . 2 ? N6 Li2 Li4 72.19(15) 2 2 ? Li3 Li2 Li4 71.53(15) . 2 ? Li1 Li2 Li4 71.29(15) . 2 ? C77 Al1 C73 118.17(14) . . ? C77 Al1 C82 107.32(13) . . ? C73 Al1 C82 106.81(14) . . ? C77 Al1 C81 106.09(13) . . ? C73 Al1 C81 107.92(15) . . ? C82 Al1 C81 110.47(12) . . ? C77 Al1 Li9 121.88(14) . . ? C73 Al1 Li9 119.95(15) . . ? C82 Al1 Li9 55.08(13) . . ? C81 Al1 Li9 55.43(14) . . ? C25 N5 C29 118.29(19) . . ? C25 N5 Li4 124.18(19) . . ? C29 N5 Li4 109.12(17) . . ? C25 N5 Li3 105.05(17) . . ? C29 N5 Li3 118.34(17) . . ? Li4 N5 Li3 74.06(16) . . ? C4 C3 C2 120.5(2) . . ? N2 Li3 N3 134.6(2) . . ? N2 Li3 N5 114.22(19) . . ? N3 Li3 N5 106.03(17) . . ? N2 Li3 Li4 92.60(18) . . ? N3 Li3 Li4 129.99(19) . . ? N5 Li3 Li4 51.10(13) . . ? N2 Li3 Li1 149.7(2) . 2 ? N3 Li3 Li1 54.21(13) . 2 ? N5 Li3 Li1 81.33(15) . 2 ? Li4 Li3 Li1 76.89(16) . 2 ? N2 Li3 Li2 49.57(13) . . ? N3 Li3 Li2 97.66(17) . . ? N5 Li3 Li2 154.3(2) . . ? Li4 Li3 Li2 105.39(18) . . ? Li1 Li3 Li2 105.36(18) 2 . ? N2 Li3 Li1 62.59(13) . . ? N3 Li3 Li1 128.79(18) . . ? N5 Li3 Li1 101.66(16) . . ? Li4 Li3 Li1 51.05(13) . . ? Li1 Li3 Li1 89.52(16) 2 . ? Li2 Li3 Li1 54.39(13) . . ? N2 Li3 Li4 101.46(16) . 2 ? N3 Li3 Li4 68.85(14) . 2 ? N5 Li3 Li4 125.72(17) . 2 ? Li4 Li3 Li4 89.56(16) . 2 ? Li1 Li3 Li4 50.90(13) 2 2 ? Li2 Li3 Li4 54.50(13) . 2 ? Li1 Li3 Li4 59.99(12) . 2 ? C89 Al2 C85 117.57(14) . . ? C89 Al2 C83 106.57(15) . . ? C85 Al2 C83 108.14(13) . . ? C89 Al2 C84 108.03(14) . . ? C85 Al2 C84 106.27(15) . . ? C83 Al2 C84 110.19(13) . . ? C89 Al2 Li9 124.57(16) . . ? C85 Al2 Li9 117.86(14) . . ? C83 Al2 Li9 55.10(13) . . ? C84 Al2 Li9 55.21(14) . . ? C29 N6 C30 117.47(17) . . ? C29 N6 Li1 112.90(17) . 2 ? C30 N6 Li1 116.47(18) . 2 ? C29 N6 Li2 131.44(19) . 2 ? C30 N6 Li2 91.07(17) . 2 ? Li1 N6 Li2 82.75(17) 2 2 ? C3 C4 C5 120.1(2) . . ? N4 Li4 N5 133.4(2) 2 . ? N4 Li4 N1 114.28(19) 2 . ? N5 Li4 N1 107.10(17) . . ? N4 Li4 Li1 92.18(17) 2 . ? N5 Li4 Li1 131.29(19) . . ? N1 Li4 Li1 52.02(13) . . ? N4 Li4 Li3 149.4(2) 2 . ? N5 Li4 Li3 54.84(13) . . ? N1 Li4 Li3 81.86(15) . . ? Li1 Li4 Li3 77.31(16) . . ? N4 Li4 Li2 49.00(13) 2 2 ? N5 Li4 Li2 96.40(18) . 2 ? N1 Li4 Li2 155.0(2) . 2 ? Li1 Li4 Li2 105.64(18) . 2 ? Li3 Li4 Li2 105.83(18) . 2 ? N4 Li4 Li1 100.44(16) 2 2 ? N5 Li4 Li1 68.64(14) . 2 ? N1 Li4 Li1 127.16(17) . 2 ? Li1 Li4 Li1 89.97(16) . 2 ? Li3 Li4 Li1 51.67(13) . 2 ? Li2 Li4 Li1 54.22(13) 2 2 ? N4 Li4 Li3 61.37(13) 2 2 ? N5 Li4 Li3 128.52(19) . 2 ? N1 Li4 Li3 103.14(16) . 2 ? Li1 Li4 Li3 51.71(13) . 2 ? Li3 Li4 Li3 90.44(16) . 2 ? Li2 Li4 Li3 53.97(12) 2 2 ? Li1 Li4 Li3 59.88(12) 2 2 ? N2 C5 N1 116.10(18) . . ? N2 C5 C4 124.66(19) . . ? N1 C5 C4 119.2(2) . . ? C11 C6 C7 117.8(2) . . ? C11 C6 N2 121.3(2) . . ? C7 C6 N2 120.72(19) . . ? C8 C7 C6 121.3(2) . . ? C9 C8 C7 120.9(2) . . ? C10 C9 C8 117.9(2) . . ? C10 C9 C12 121.8(2) . . ? C8 C9 C12 120.3(2) . . ? C9 C10 C11 121.4(2) . . ? N10 Li8 N11 131.7(2) . . ? N10 Li8 N7 115.95(19) . 2_546 ? N11 Li8 N7 105.94(17) . 2_546 ? N10 Li8 Li5 153.4(2) . 2_546 ? N11 Li8 Li5 55.90(13) . 2_546 ? N7 Li8 Li5 77.77(15) 2_546 2_546 ? N10 Li8 Li6 93.93(17) . 2_546 ? N11 Li8 Li6 132.12(19) . 2_546 ? N7 Li8 Li6 51.25(13) 2_546 2_546 ? Li5 Li8 Li6 76.88(16) 2_546 2_546 ? N10 Li8 Li7 49.48(13) . . ? N11 Li8 Li7 96.21(17) . . ? N7 Li8 Li7 156.2(2) 2_546 . ? Li5 Li8 Li7 108.91(19) 2_546 . ? Li6 Li8 Li7 106.95(18) 2_546 . ? N10 Li8 C37 95.03(16) . 2_546 ? N11 Li8 C37 112.93(17) . 2_546 ? N7 Li8 C37 28.63(9) 2_546 2_546 ? Li5 Li8 C37 104.31(16) 2_546 2_546 ? Li6 Li8 C37 68.57(14) 2_546 2_546 ? Li7 Li8 C37 144.45(17) . 2_546 ? N10 Li8 Li6 103.24(17) . . ? N11 Li8 Li6 68.68(14) . . ? N7 Li8 Li6 124.38(17) 2_546 . ? Li5 Li8 Li6 52.72(13) 2_546 . ? Li6 Li8 Li6 90.13(16) 2_546 . ? Li7 Li8 Li6 56.28(13) . . ? C37 Li8 Li6 152.91(16) 2_546 . ? N10 Li8 Li5 64.76(13) . . ? N11 Li8 Li5 128.39(19) . . ? N7 Li8 Li5 102.88(16) 2_546 . ? Li5 Li8 Li5 90.69(16) 2_546 . ? Li6 Li8 Li5 51.84(13) 2_546 . ? Li7 Li8 Li5 55.28(13) . . ? C37 Li8 Li5 112.91(15) 2_546 . ? Li6 Li8 Li5 59.71(12) . . ? C13 N3 C17 118.4(2) . . ? C13 N3 Li3 125.28(19) . . ? C17 N3 Li3 106.68(18) . . ? C13 N3 Li1 106.53(18) . 2 ? C17 N3 Li1 118.25(17) . 2 ? Li3 N3 Li1 74.38(16) . 2 ? C6 C11 C10 120.6(2) . . ? N8 Li7 N12 113.40(19) . . ? N8 Li7 N10 113.55(19) . . ? N12 Li7 N10 113.76(19) . . ? N8 Li7 Li8 114.55(19) . . ? N12 Li7 Li8 71.94(15) . . ? N10 Li7 Li8 47.09(12) . . ? N8 Li7 Li5 46.52(12) . . ? N12 Li7 Li5 112.89(18) . . ? N10 Li7 Li5 73.15(15) . . ? Li8 Li7 Li5 70.47(15) . . ? N8 Li7 Li6 73.06(15) . . ? N12 Li7 Li6 46.39(12) . . ? N10 Li7 Li6 113.18(18) . . ? Li8 Li7 Li6 69.00(15) . . ? Li5 Li7 Li6 68.78(14) . . ? C17 N4 C18 116.72(17) . . ? C17 N4 Li4 113.47(17) . 2 ? C18 N4 Li4 116.34(17) . 2 ? C17 N4 Li2 132.52(18) . . ? C18 N4 Li2 90.17(17) . . ? Li4 N4 Li2 83.11(17) 2 . ? N12 Li6 N7 129.8(2) . . ? N12 Li6 N9 115.59(18) . 2_546 ? N7 Li6 N9 110.02(18) . 2_546 ? N12 Li6 Li8 150.4(2) . 2_546 ? N7 Li6 Li8 55.00(13) . 2_546 ? N9 Li6 Li8 80.97(15) 2_546 2_546 ? N12 Li6 Li5 94.47(17) . 2_546 ? N7 Li6 Li5 131.63(19) . 2_546 ? N9 Li6 Li5 50.61(13) 2_546 2_546 ? Li8 Li6 Li5 77.00(16) 2_546 2_546 ? N12 Li6 Li7 48.07(12) . . ? N7 Li6 Li7 94.09(16) . . ? N9 Li6 Li7 153.95(19) 2_546 . ? Li8 Li6 Li7 106.48(17) 2_546 . ? Li5 Li6 Li7 105.80(18) 2_546 . ? N12 Li6 Li8 63.75(13) . . ? N7 Li6 Li8 126.18(18) . . ? N9 Li6 Li8 101.29(16) 2_546 . ? Li8 Li6 Li8 89.87(16) 2_546 . ? Li5 Li6 Li8 51.16(13) 2_546 . ? Li7 Li6 Li8 54.72(13) . . ? N12 Li6 Li5 101.49(16) . . ? N7 Li6 Li5 65.26(13) . . ? N9 Li6 Li5 125.91(17) 2_546 . ? Li8 Li6 Li5 51.14(13) 2_546 . ? Li5 Li6 Li5 90.56(15) 2_546 . ? Li7 Li6 Li5 55.36(13) . . ? Li8 Li6 Li5 60.92(12) . . ? C61 N11 C65 118.52(19) . . ? C61 N11 Li8 122.68(19) . . ? C65 N11 Li8 108.28(17) . . ? C61 N11 Li5 106.09(17) . 2_546 ? C65 N11 Li5 121.08(17) . 2_546 ? Li8 N11 Li5 72.49(15) . 2_546 ? N5 C25 C26 124.4(2) . . ? C65 N12 C66 117.69(18) . . ? C65 N12 Li6 112.79(17) . . ? C66 N12 Li6 117.16(18) . . ? C65 N12 Li7 129.54(19) . . ? C66 N12 Li7 89.60(17) . . ? Li6 N12 Li7 85.54(17) . . ? C25 C26 C27 117.5(2) . . ? N8 Li5 N9 128.2(2) . . ? N8 Li5 N11 119.73(19) . 2_546 ? N9 Li5 N11 105.97(18) . 2_546 ? N8 Li5 Li8 98.22(18) . 2_546 ? N9 Li5 Li8 130.4(2) . 2_546 ? N11 Li5 Li8 51.60(13) 2_546 2_546 ? N8 Li5 Li6 150.4(2) . 2_546 ? N9 Li5 Li6 55.06(13) . 2_546 ? N11 Li5 Li6 79.82(15) 2_546 2_546 ? Li8 Li5 Li6 76.12(16) 2_546 2_546 ? N8 Li5 Li7 48.17(13) . . ? N9 Li5 Li7 94.23(17) . . ? N11 Li5 Li7 157.7(2) 2_546 . ? Li8 Li5 Li7 107.83(18) 2_546 . ? Li6 Li5 Li7 105.24(17) 2_546 . ? N8 Li5 Li6 65.61(13) . . ? N9 Li5 Li6 127.58(18) . . ? N11 Li5 Li6 103.21(16) 2_546 . ? Li8 Li5 Li6 51.99(13) 2_546 . ? Li6 Li5 Li6 89.44(15) 2_546 . ? Li7 Li5 Li6 55.86(13) . . ? N8 Li5 Li8 100.43(16) . . ? N9 Li5 Li8 68.21(14) . . ? N11 Li5 Li8 125.02(17) 2_546 . ? Li8 Li5 Li8 89.31(16) 2_546 . ? Li6 Li5 Li8 51.16(13) 2_546 . ? Li7 Li5 Li8 54.25(13) . . ? Li6 Li5 Li8 59.37(12) . . ? C37 N7 C41 118.41(19) . . ? C37 N7 Li6 121.49(18) . . ? C41 N7 Li6 110.01(17) . . ? C37 N7 Li8 102.59(17) . 2_546 ? C41 N7 Li8 123.32(17) . 2_546 ? Li6 N7 Li8 73.75(16) . 2_546 ? C28 C27 C26 120.3(2) . . ? C41 N8 C42 117.48(17) . . ? C41 N8 Li5 109.10(17) . . ? C42 N8 Li5 122.76(18) . . ? C41 N8 Li7 129.78(18) . . ? C42 N8 Li7 89.12(16) . . ? Li5 N8 Li7 85.31(17) . . ? C27 C28 C29 119.9(2) . . ? N6 C29 N5 115.95(18) . . ? N6 C29 C28 124.4(2) . . ? N5 C29 C28 119.6(2) . . ? C35 C30 C31 118.4(2) . . ? C35 C30 N6 120.5(2) . . ? C31 C30 N6 120.8(2) . . ? C35 C30 Li2 117.94(18) . 2 ? C31 C30 Li2 92.17(17) . 2 ? N6 C30 Li2 54.46(14) . 2 ? Al1 Li9 Al2 175.6(2) . . ? C30 C35 C34 120.7(2) . . ? C33 C34 C35 121.3(3) . . ? C49 N9 C53 118.95(19) . . ? C49 N9 Li5 119.4(2) . . ? C53 N9 Li5 110.41(18) . . ? C49 N9 Li6 107.36(18) . 2_546 ? C53 N9 Li6 118.66(17) . 2_546 ? Li5 N9 Li6 74.33(16) . 2_546 ? C32 C33 C34 117.8(2) . . ? C32 C33 C36 121.0(3) . . ? C34 C33 C36 121.2(3) . . ? C53 N10 C54 117.79(17) . . ? C53 N10 Li8 114.30(17) . . ? C54 N10 Li8 117.71(17) . . ? C53 N10 Li7 127.88(18) . . ? C54 N10 Li7 90.10(17) . . ? Li8 N10 Li7 83.43(17) . . ? C33 C32 C31 121.6(2) . . ? C32 C31 C30 120.3(2) . . ? N3 C13 C14 124.2(2) . . ? C13 C14 C15 117.7(2) . . ? C16 C15 C14 120.2(2) . . ? C15 C16 C17 120.1(2) . . ? N4 C17 N3 115.86(19) . . ? N4 C17 C16 124.7(2) . . ? N3 C17 C16 119.3(2) . . ? C23 C18 C19 118.0(2) . . ? C23 C18 N4 120.51(19) . . ? C19 C18 N4 121.3(2) . . ? C20 C19 C18 120.4(2) . . ? C21 C20 C19 121.6(2) . . ? C22 C21 C20 117.4(2) . . ? C22 C21 C24 120.5(2) . . ? C20 C21 C24 122.1(2) . . ? C21 C22 C23 122.0(2) . . ? C22 C23 C18 120.5(2) . . ? N11 C61 C62 124.0(2) . . ? C61 C62 C63 117.7(2) . . ? C64 C63 C62 120.4(2) . . ? C63 C64 C65 120.2(2) . . ? N12 C65 N11 115.54(18) . . ? N12 C65 C64 125.3(2) . . ? N11 C65 C64 119.1(2) . . ? C67 C66 C71 118.3(2) . . ? C67 C66 N12 120.2(2) . . ? C71 C66 N12 121.3(2) . . ? C70 C71 C66 120.5(3) . . ? C69 C70 C71 121.3(2) . . ? C70 C69 C68 118.0(2) . . ? C70 C69 C72 121.1(3) . . ? C68 C69 C72 121.0(3) . . ? C69 C68 C67 121.2(3) . . ? C66 C67 C68 120.8(2) . . ? C38 C37 N7 124.2(2) . . ? C38 C37 Li8 147.1(2) . 2_546 ? N7 C37 Li8 48.78(13) . 2_546 ? C37 C38 C39 117.7(2) . . ? C40 C39 C38 120.2(2) . . ? C39 C40 C41 120.2(2) . . ? N8 C41 N7 115.53(18) . . ? N8 C41 C40 125.1(2) . . ? N7 C41 C40 119.3(2) . . ? C43 C42 C47 117.7(2) . . ? C43 C42 N8 120.5(2) . . ? C47 C42 N8 121.6(2) . . ? C46 C47 C42 120.8(2) . . ? C47 C46 C45 121.7(2) . . ? C44 C45 C46 117.5(2) . . ? C44 C45 C48 121.1(2) . . ? C46 C45 C48 121.4(2) . . ? C45 C44 C43 121.4(2) . . ? C44 C43 C42 120.9(2) . . ? N9 C49 C50 124.1(2) . . ? C49 C50 C51 117.3(3) . . ? C52 C51 C50 120.7(3) . . ? C51 C52 C53 119.8(2) . . ? N10 C53 N9 115.95(18) . . ? N10 C53 C52 125.1(2) . . ? N9 C53 C52 118.8(2) . . ? C59 C54 C55 117.6(2) . . ? C59 C54 N10 120.52(19) . . ? C55 C54 N10 121.6(2) . . ? C58 C59 C54 120.9(2) . . ? C57 C58 C59 121.7(2) . . ? C58 C57 C56 117.4(2) . . ? C58 C57 C60 121.8(3) . . ? C56 C57 C60 120.8(2) . . ? C55 C56 C57 121.5(2) . . ? C56 C55 C54 120.9(2) . . ? C79 C77 C78 108.4(3) . . ? C79 C77 C80 107.9(3) . . ? C78 C77 C80 107.2(3) . . ? C79 C77 Al1 112.2(2) . . ? C78 C77 Al1 112.5(2) . . ? C80 C77 Al1 108.5(2) . . ? C74 C73 C75 108.3(4) . . ? C74 C73 C76 108.0(5) . . ? C75 C73 C76 108.2(5) . . ? C74 C73 Al1 112.5(3) . . ? C75 C73 Al1 109.6(3) . . ? C76 C73 Al1 110.1(3) . . ? C91 C89 C90 107.6(4) . . ? C91 C89 C92 108.1(3) . . ? C90 C89 C92 108.1(3) . . ? C91 C89 Al2 111.6(2) . . ? C90 C89 Al2 109.5(2) . . ? C92 C89 Al2 111.8(3) . . ? C87 C85 C86 107.4(3) . . ? C87 C85 C88 107.7(3) . . ? C86 C85 C88 107.5(3) . . ? C87 C85 Al2 112.5(2) . . ? C86 C85 Al2 109.5(2) . . ? C88 C85 Al2 112.0(3) . . ? C95 C96 C97 130.4(7) . . ? C95 C94 C93 120.4(8) . . ? C96 C95 C94 110.1(8) . . ? C96 C97 C97 59.9(4) . 2_446 ? C96 C97 C98 117.2(6) . . ? C97 C97 C98 177.1(6) 2_446 . ? C98 C93 C96 142.7(7) 2_446 2_446 ? C98 C93 C94 13.9(6) 2_446 . ? C96 C93 C94 128.8(7) 2_446 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 0.5(4) . . . . ? Li1 N1 C1 C2 137.8(3) . . . . ? Li4 N1 C1 C2 -140.9(3) . . . . ? C1 N1 Li1 N6 -116.5(3) . . . 2 ? C5 N1 Li1 N6 25.1(3) . . . 2 ? Li4 N1 Li1 N6 142.7(3) . . . 2 ? C1 N1 Li1 N3 33.6(3) . . . 2 ? C5 N1 Li1 N3 175.23(17) . . . 2 ? Li4 N1 Li1 N3 -67.18(18) . . . 2 ? C1 N1 Li1 Li4 100.8(2) . . . . ? C5 N1 Li1 Li4 -117.59(19) . . . . ? C1 N1 Li1 Li3 87.3(3) . . . 2 ? C5 N1 Li1 Li3 -131.0(3) . . . 2 ? Li4 N1 Li1 Li3 -13.4(3) . . . 2 ? C1 N1 Li1 Li2 -154.7(2) . . . . ? C5 N1 Li1 Li2 -13.1(2) . . . . ? Li4 N1 Li1 Li2 104.51(18) . . . . ? C1 N1 Li1 Li3 158.1(2) . . . . ? C5 N1 Li1 Li3 -60.23(16) . . . . ? Li4 N1 Li1 Li3 57.36(13) . . . . ? C1 N1 Li1 Li4 156.1(2) . . . 2 ? C5 N1 Li1 Li4 -62.2(3) . . . 2 ? Li4 N1 Li1 Li4 55.4(2) . . . 2 ? N1 C1 C2 C3 0.2(5) . . . . ? C5 N2 Li2 N4 146.5(2) . . . . ? C6 N2 Li2 N4 -89.7(2) . . . . ? Li3 N2 Li2 N4 29.9(2) . . . . ? C5 N2 Li2 N6 12.5(3) . . . 2 ? C6 N2 Li2 N6 136.2(2) . . . 2 ? Li3 N2 Li2 N6 -104.2(2) . . . 2 ? C5 N2 Li2 Li3 116.7(2) . . . . ? C6 N2 Li2 Li3 -119.60(18) . . . . ? C5 N2 Li2 Li1 35.7(2) . . . . ? C6 N2 Li2 Li1 159.45(16) . . . . ? Li3 N2 Li2 Li1 -80.95(16) . . . . ? C5 N2 Li2 Li4 93.5(3) . . . 2 ? C6 N2 Li2 Li4 -142.7(2) . . . 2 ? Li3 N2 Li2 Li4 -23.1(2) . . . 2 ? N6 Li1 Li2 N4 101.2(2) 2 . . . ? N1 Li1 Li2 N4 -115.0(2) . . . . ? N3 Li1 Li2 N4 46.5(5) 2 . . . ? Li4 Li1 Li2 N4 -59.9(2) . . . . ? Li3 Li1 Li2 N4 21.1(3) 2 . . . ? Li3 Li1 Li2 N4 -57.64(18) . . . . ? Li4 Li1 Li2 N4 18.52(16) 2 . . . ? N6 Li1 Li2 N2 -150.8(2) 2 . . . ? N1 Li1 Li2 N2 -7.01(15) . . . . ? N3 Li1 Li2 N2 154.5(5) 2 . . . ? Li4 Li1 Li2 N2 48.09(18) . . . . ? Li3 Li1 Li2 N2 129.13(18) 2 . . . ? Li3 Li1 Li2 N2 50.38(12) . . . . ? Li4 Li1 Li2 N2 126.53(17) 2 . . . ? N1 Li1 Li2 N6 143.8(2) . . . 2 ? N3 Li1 Li2 N6 -54.7(4) 2 . . 2 ? Li4 Li1 Li2 N6 -161.1(2) . . . 2 ? Li3 Li1 Li2 N6 -80.04(18) 2 . . 2 ? Li3 Li1 Li2 N6 -158.79(19) . . . 2 ? Li4 Li1 Li2 N6 -82.63(16) 2 . . 2 ? N6 Li1 Li2 Li3 158.79(19) 2 . . . ? N1 Li1 Li2 Li3 -57.39(16) . . . . ? N3 Li1 Li2 Li3 104.1(5) 2 . . . ? Li4 Li1 Li2 Li3 -2.29(17) . . . . ? Li3 Li1 Li2 Li3 78.75(19) 2 . . . ? Li4 Li1 Li2 Li3 76.16(15) 2 . . . ? N6 Li1 Li2 Li4 82.63(16) 2 . . 2 ? N1 Li1 Li2 Li4 -133.55(18) . . . 2 ? N3 Li1 Li2 Li4 27.9(5) 2 . . 2 ? Li4 Li1 Li2 Li4 -78.45(19) . . . 2 ? Li3 Li1 Li2 Li4 2.60(16) 2 . . 2 ? Li3 Li1 Li2 Li4 -76.16(15) . . . 2 ? C1 C2 C3 C4 -0.4(5) . . . . ? C5 N2 Li3 N3 175.9(2) . . . . ? C6 N2 Li3 N3 31.3(4) . . . . ? Li2 N2 Li3 N3 -53.5(3) . . . . ? C5 N2 Li3 N5 25.5(3) . . . . ? C6 N2 Li3 N5 -119.1(2) . . . . ? Li2 N2 Li3 N5 156.1(2) . . . . ? C5 N2 Li3 Li4 -22.5(2) . . . . ? C6 N2 Li3 Li4 -167.13(17) . . . . ? Li2 N2 Li3 Li4 108.08(17) . . . . ? C5 N2 Li3 Li1 -90.7(4) . . . 2 ? C6 N2 Li3 Li1 124.7(4) . . . 2 ? Li2 N2 Li3 Li1 39.9(4) . . . 2 ? C5 N2 Li3 Li2 -130.6(2) . . . . ? C6 N2 Li3 Li2 84.8(2) . . . . ? C5 N2 Li3 Li1 -65.43(17) . . . . ? C6 N2 Li3 Li1 149.96(18) . . . . ? Li2 N2 Li3 Li1 65.17(14) . . . . ? C5 N2 Li3 Li4 -112.58(18) . . . 2 ? C6 N2 Li3 Li4 102.80(19) . . . 2 ? Li2 N2 Li3 Li4 18.01(16) . . . 2 ? C25 N5 Li3 N2 49.3(2) . . . . ? C29 N5 Li3 N2 -176.07(18) . . . . ? Li4 N5 Li3 N2 -72.6(2) . . . . ? C25 N5 Li3 N3 -109.3(2) . . . . ? C29 N5 Li3 N3 25.4(3) . . . . ? Li4 N5 Li3 N3 128.9(2) . . . . ? C25 N5 Li3 Li4 121.9(2) . . . . ? C29 N5 Li3 Li4 -103.5(2) . . . . ? C25 N5 Li3 Li1 -158.01(18) . . . 2 ? C29 N5 Li3 Li1 -23.4(2) . . . 2 ? Li4 N5 Li3 Li1 80.11(17) . . . 2 ? C25 N5 Li3 Li2 94.5(5) . . . . ? C29 N5 Li3 Li2 -130.9(4) . . . . ? Li4 N5 Li3 Li2 -27.4(4) . . . . ? C25 N5 Li3 Li1 114.28(18) . . . . ? C29 N5 Li3 Li1 -111.07(19) . . . . ? Li4 N5 Li3 Li1 -7.60(15) . . . . ? C25 N5 Li3 Li4 175.6(2) . . . 2 ? C29 N5 Li3 Li4 -49.8(3) . . . 2 ? Li4 N5 Li3 Li4 53.7(2) . . . 2 ? N4 Li2 Li3 N2 -151.2(2) . . . . ? N6 Li2 Li3 N2 99.6(2) 2 . . . ? Li1 Li2 Li3 N2 82.32(16) . . . . ? Li4 Li2 Li3 N2 158.15(19) 2 . . . ? N4 Li2 Li3 N3 -6.41(15) . . . . ? N2 Li2 Li3 N3 144.7(2) . . . . ? N6 Li2 Li3 N3 -115.6(2) 2 . . . ? Li1 Li2 Li3 N3 -132.94(18) . . . . ? Li4 Li2 Li3 N3 -57.11(16) 2 . . . ? N4 Li2 Li3 N5 150.6(4) . . . . ? N2 Li2 Li3 N5 -58.3(4) . . . . ? N6 Li2 Li3 N5 41.4(5) 2 . . . ? Li1 Li2 Li3 N5 24.1(5) . . . . ? Li4 Li2 Li3 N5 99.9(5) 2 . . . ? N4 Li2 Li3 Li4 128.80(18) . . . . ? N2 Li2 Li3 Li4 -80.05(18) . . . . ? N6 Li2 Li3 Li4 19.6(3) 2 . . . ? Li1 Li2 Li3 Li4 2.27(17) . . . . ? Li4 Li2 Li3 Li4 78.10(19) 2 . . . ? N4 Li2 Li3 Li1 48.49(18) . . . 2 ? N2 Li2 Li3 Li1 -160.4(2) . . . 2 ? N6 Li2 Li3 Li1 -60.7(2) 2 . . 2 ? Li1 Li2 Li3 Li1 -78.04(19) . . . 2 ? Li4 Li2 Li3 Li1 -2.21(17) 2 . . 2 ? N4 Li2 Li3 Li1 126.53(17) . . . . ? N2 Li2 Li3 Li1 -82.32(16) . . . . ? N6 Li2 Li3 Li1 17.32(16) 2 . . . ? Li4 Li2 Li3 Li1 75.83(15) 2 . . . ? N4 Li2 Li3 Li4 50.70(12) . . . 2 ? N2 Li2 Li3 Li4 -158.15(19) . . . 2 ? N6 Li2 Li3 Li4 -58.50(18) 2 . . 2 ? Li1 Li2 Li3 Li4 -75.83(15) . . . 2 ? N6 Li1 Li3 N2 -74.50(17) 2 . . . ? N1 Li1 Li3 N2 57.88(13) . . . . ? N3 Li1 Li3 N2 154.0(2) 2 . . . ? Li4 Li1 Li3 N2 119.00(19) . . . . ? Li3 Li1 Li3 N2 -167.6(2) 2 . . . ? Li2 Li1 Li3 N2 -58.19(14) . . . . ? Li4 Li1 Li3 N2 -123.91(16) 2 . . . ? N6 Li1 Li3 N3 52.3(3) 2 . . . ? N1 Li1 Li3 N3 -175.4(2) . . . . ? N3 Li1 Li3 N3 -79.2(3) 2 . . . ? Li4 Li1 Li3 N3 -114.2(2) . . . . ? Li3 Li1 Li3 N3 -40.80(19) 2 . . . ? Li2 Li1 Li3 N3 68.6(2) . . . . ? Li4 Li1 Li3 N3 2.8(2) 2 . . . ? N6 Li1 Li3 N5 174.11(16) 2 . . . ? N1 Li1 Li3 N5 -53.51(16) . . . . ? N3 Li1 Li3 N5 42.6(3) 2 . . . ? Li4 Li1 Li3 N5 7.60(15) . . . . ? Li3 Li1 Li3 N5 81.04(16) 2 . . . ? Li2 Li1 Li3 N5 -169.6(2) . . . . ? Li4 Li1 Li3 N5 124.69(17) 2 . . . ? N6 Li1 Li3 Li4 166.5(2) 2 . . . ? N1 Li1 Li3 Li4 -61.12(15) . . . . ? N3 Li1 Li3 Li4 35.0(2) 2 . . . ? Li3 Li1 Li3 Li4 73.44(16) 2 . . . ? Li2 Li1 Li3 Li4 -177.2(2) . . . . ? Li4 Li1 Li3 Li4 117.09(15) 2 . . . ? N6 Li1 Li3 Li1 93.06(18) 2 . . 2 ? N1 Li1 Li3 Li1 -134.56(19) . . . 2 ? N3 Li1 Li3 Li1 -38.42(19) 2 . . 2 ? Li4 Li1 Li3 Li1 -73.44(16) . . . 2 ? Li3 Li1 Li3 Li1 0.0 2 . . 2 ? Li2 Li1 Li3 Li1 109.37(19) . . . 2 ? Li4 Li1 Li3 Li1 43.65(12) 2 . . 2 ? N6 Li1 Li3 Li2 -16.31(15) 2 . . . ? N1 Li1 Li3 Li2 116.07(17) . . . . ? N3 Li1 Li3 Li2 -147.8(3) 2 . . . ? Li4 Li1 Li3 Li2 177.2(2) . . . . ? Li3 Li1 Li3 Li2 -109.37(19) 2 . . . ? Li4 Li1 Li3 Li2 -65.72(15) 2 . . . ? N6 Li1 Li3 Li4 49.41(15) 2 . . 2 ? N1 Li1 Li3 Li4 -178.21(16) . . . 2 ? N3 Li1 Li3 Li4 -82.1(2) 2 . . 2 ? Li4 Li1 Li3 Li4 -117.09(15) . . . 2 ? Li3 Li1 Li3 Li4 -43.65(12) 2 . . 2 ? Li2 Li1 Li3 Li4 65.72(15) . . . 2 ? C2 C3 C4 C5 -0.1(5) . . . . ? C25 N5 Li4 N4 120.8(3) . . . 2 ? C29 N5 Li4 N4 -26.5(3) . . . 2 ? Li3 N5 Li4 N4 -141.5(3) . . . 2 ? C25 N5 Li4 N1 -31.1(3) . . . . ? C29 N5 Li4 N1 -178.39(17) . . . . ? Li3 N5 Li4 N1 66.56(18) . . . . ? C25 N5 Li4 Li1 -85.1(3) . . . . ? C29 N5 Li4 Li1 127.5(3) . . . . ? Li3 N5 Li4 Li1 12.5(3) . . . . ? C25 N5 Li4 Li3 -97.6(2) . . . . ? C29 N5 Li4 Li3 115.06(19) . . . . ? C25 N5 Li4 Li2 157.51(19) . . . 2 ? C29 N5 Li4 Li2 10.2(2) . . . 2 ? Li3 N5 Li4 Li2 -104.87(17) . . . 2 ? C25 N5 Li4 Li1 -155.0(2) . . . 2 ? C29 N5 Li4 Li1 57.68(16) . . . 2 ? Li3 N5 Li4 Li1 -57.38(13) . . . 2 ? C25 N5 Li4 Li3 -154.3(2) . . . 2 ? C29 N5 Li4 Li3 58.3(3) . . . 2 ? Li3 N5 Li4 Li3 -56.7(2) . . . 2 ? C1 N1 Li4 N4 -47.3(2) . . . 2 ? C5 N1 Li4 N4 172.10(18) . . . 2 ? Li1 N1 Li4 N4 72.6(2) . . . 2 ? C1 N1 Li4 N5 110.7(2) . . . . ? C5 N1 Li4 N5 -30.0(3) . . . . ? Li1 N1 Li4 N5 -129.5(2) . . . . ? C1 N1 Li4 Li1 -119.9(2) . . . . ? C5 N1 Li4 Li1 99.5(2) . . . . ? C1 N1 Li4 Li3 159.91(18) . . . . ? C5 N1 Li4 Li3 19.3(2) . . . . ? Li1 N1 Li4 Li3 -80.22(16) . . . . ? C1 N1 Li4 Li2 -89.9(5) . . . 2 ? C5 N1 Li4 Li2 129.5(4) . . . 2 ? Li1 N1 Li4 Li2 30.0(5) . . . 2 ? C1 N1 Li4 Li1 -173.5(2) . . . 2 ? C5 N1 Li4 Li1 45.9(3) . . . 2 ? Li1 N1 Li4 Li1 -53.7(2) . . . 2 ? C1 N1 Li4 Li3 -111.54(18) . . . 2 ? C5 N1 Li4 Li3 107.85(19) . . . 2 ? Li1 N1 Li4 Li3 8.33(15) . . . 2 ? N6 Li1 Li4 N4 123.4(4) 2 . . 2 ? N1 Li1 Li4 N4 -119.50(19) . . . 2 ? N3 Li1 Li4 N4 -1.84(16) 2 . . 2 ? Li3 Li1 Li4 N4 50.15(16) 2 . . 2 ? Li2 Li1 Li4 N4 153.34(17) . . . 2 ? Li3 Li1 Li4 N4 151.0(2) . . . 2 ? Li4 Li1 Li4 N4 100.44(17) 2 . . 2 ? N6 Li1 Li4 N5 -38.0(6) 2 . . . ? N1 Li1 Li4 N5 79.1(3) . . . . ? N3 Li1 Li4 N5 -163.3(3) 2 . . . ? Li3 Li1 Li4 N5 -111.3(3) 2 . . . ? Li2 Li1 Li4 N5 -8.1(3) . . . . ? Li3 Li1 Li4 N5 -10.4(2) . . . . ? Li4 Li1 Li4 N5 -61.0(2) 2 . . . ? N6 Li1 Li4 N1 -117.1(4) 2 . . . ? N3 Li1 Li4 N1 117.66(18) 2 . . . ? Li3 Li1 Li4 N1 169.64(19) 2 . . . ? Li2 Li1 Li4 N1 -87.16(18) . . . . ? Li3 Li1 Li4 N1 -89.53(15) . . . . ? Li4 Li1 Li4 N1 -140.06(18) 2 . . . ? N6 Li1 Li4 Li3 -27.6(4) 2 . . . ? N1 Li1 Li4 Li3 89.53(15) . . . . ? N3 Li1 Li4 Li3 -152.82(17) 2 . . . ? Li3 Li1 Li4 Li3 -100.83(16) 2 . . . ? Li2 Li1 Li4 Li3 2.37(18) . . . . ? Li4 Li1 Li4 Li3 -50.53(12) 2 . . . ? N6 Li1 Li4 Li2 75.6(4) 2 . . 2 ? N1 Li1 Li4 Li2 -167.3(2) . . . 2 ? N3 Li1 Li4 Li2 -49.68(18) 2 . . 2 ? Li3 Li1 Li4 Li2 2.30(18) 2 . . 2 ? Li2 Li1 Li4 Li2 105.50(18) . . . 2 ? Li3 Li1 Li4 Li2 103.14(19) . . . 2 ? Li4 Li1 Li4 Li2 52.60(15) 2 . . 2 ? N6 Li1 Li4 Li1 23.0(4) 2 . . 2 ? N1 Li1 Li4 Li1 140.06(18) . . . 2 ? N3 Li1 Li4 Li1 -102.28(15) 2 . . 2 ? Li3 Li1 Li4 Li1 -50.30(12) 2 . . 2 ? Li2 Li1 Li4 Li1 52.90(15) . . . 2 ? Li3 Li1 Li4 Li1 50.53(12) . . . 2 ? Li4 Li1 Li4 Li1 0.0 2 . . 2 ? N6 Li1 Li4 Li3 73.3(4) 2 . . 2 ? N1 Li1 Li4 Li3 -169.64(19) . . . 2 ? N3 Li1 Li4 Li3 -51.99(13) 2 . . 2 ? Li2 Li1 Li4 Li3 103.20(19) . . . 2 ? Li3 Li1 Li4 Li3 100.83(16) . . . 2 ? Li4 Li1 Li4 Li3 50.30(12) 2 . . 2 ? N2 Li3 Li4 N4 -123.3(4) . . . 2 ? N3 Li3 Li4 N4 39.6(5) . . . 2 ? N5 Li3 Li4 N4 117.3(4) . . . 2 ? Li1 Li3 Li4 N4 27.9(4) 2 . . 2 ? Li2 Li3 Li4 N4 -74.7(4) . . . 2 ? Li1 Li3 Li4 N4 -72.3(4) . . . 2 ? Li4 Li3 Li4 N4 -21.8(4) 2 . . 2 ? N2 Li3 Li4 N5 119.40(19) . . . . ? N3 Li3 Li4 N5 -77.7(2) . . . . ? Li1 Li3 Li4 N5 -89.37(16) 2 . . . ? Li2 Li3 Li4 N5 168.0(2) . . . . ? Li1 Li3 Li4 N5 170.42(19) . . . . ? Li4 Li3 Li4 N5 -139.14(19) 2 . . . ? N2 Li3 Li4 N1 1.76(15) . . . . ? N3 Li3 Li4 N1 164.7(2) . . . . ? N5 Li3 Li4 N1 -117.65(17) . . . . ? Li1 Li3 Li4 N1 152.98(17) 2 . . . ? Li2 Li3 Li4 N1 50.40(17) . . . . ? Li1 Li3 Li4 N1 52.77(13) . . . . ? Li4 Li3 Li4 N1 103.21(15) 2 . . . ? N2 Li3 Li4 Li1 -51.01(16) . . . . ? N3 Li3 Li4 Li1 111.9(3) . . . . ? N5 Li3 Li4 Li1 -170.42(19) . . . . ? Li1 Li3 Li4 Li1 100.21(16) 2 . . . ? Li2 Li3 Li4 Li1 -2.37(18) . . . . ? Li4 Li3 Li4 Li1 50.44(12) 2 . . . ? N2 Li3 Li4 Li2 -153.92(17) . . . 2 ? N3 Li3 Li4 Li2 9.0(3) . . . 2 ? N5 Li3 Li4 Li2 86.68(18) . . . 2 ? Li1 Li3 Li4 Li2 -2.69(17) 2 . . 2 ? Li2 Li3 Li4 Li2 -105.28(18) . . . 2 ? Li1 Li3 Li4 Li2 -102.91(19) . . . 2 ? Li4 Li3 Li4 Li2 -52.47(14) 2 . . 2 ? N2 Li3 Li4 Li1 -151.2(2) . . . 2 ? N3 Li3 Li4 Li1 11.7(2) . . . 2 ? N5 Li3 Li4 Li1 89.37(16) . . . 2 ? Li2 Li3 Li4 Li1 -102.59(19) . . . 2 ? Li1 Li3 Li4 Li1 -100.21(16) . . . 2 ? Li4 Li3 Li4 Li1 -49.77(12) 2 . . 2 ? N2 Li3 Li4 Li3 -101.45(17) . . . 2 ? N3 Li3 Li4 Li3 61.5(2) . . . 2 ? N5 Li3 Li4 Li3 139.14(19) . . . 2 ? Li1 Li3 Li4 Li3 49.77(12) 2 . . 2 ? Li2 Li3 Li4 Li3 -52.81(15) . . . 2 ? Li1 Li3 Li4 Li3 -50.44(12) . . . 2 ? Li4 Li3 Li4 Li3 0.0 2 . . 2 ? C6 N2 C5 N1 -172.03(18) . . . . ? Li3 N2 C5 N1 42.2(3) . . . . ? Li2 N2 C5 N1 -59.7(3) . . . . ? C6 N2 C5 C4 10.4(3) . . . . ? Li3 N2 C5 C4 -135.4(2) . . . . ? Li2 N2 C5 C4 122.7(3) . . . . ? C1 N1 C5 N2 -178.7(2) . . . . ? Li1 N1 C5 N2 37.8(2) . . . . ? Li4 N1 C5 N2 -42.2(3) . . . . ? C1 N1 C5 C4 -1.0(3) . . . . ? Li1 N1 C5 C4 -144.5(2) . . . . ? Li4 N1 C5 C4 135.5(2) . . . . ? C3 C4 C5 N2 178.3(3) . . . . ? C3 C4 C5 N1 0.8(4) . . . . ? C5 N2 C6 C11 -113.7(2) . . . . ? Li3 N2 C6 C11 30.6(3) . . . . ? Li2 N2 C6 C11 111.7(2) . . . . ? C5 N2 C6 C7 71.2(3) . . . . ? Li3 N2 C6 C7 -144.5(2) . . . . ? Li2 N2 C6 C7 -63.4(2) . . . . ? C11 C6 C7 C8 0.7(3) . . . . ? N2 C6 C7 C8 176.0(2) . . . . ? C6 C7 C8 C9 0.3(4) . . . . ? C7 C8 C9 C10 -0.9(4) . . . . ? C7 C8 C9 C12 178.0(2) . . . . ? C8 C9 C10 C11 0.5(4) . . . . ? C12 C9 C10 C11 -178.4(2) . . . . ? N2 Li3 N3 C13 -119.0(3) . . . . ? N5 Li3 N3 C13 33.1(3) . . . . ? Li4 Li3 N3 C13 85.4(3) . . . . ? Li1 Li3 N3 C13 99.4(2) 2 . . . ? Li2 Li3 N3 C13 -157.1(2) . . . . ? Li1 Li3 N3 C13 153.1(2) . . . . ? Li4 Li3 N3 C13 155.8(2) 2 . . . ? N2 Li3 N3 C17 26.1(3) . . . . ? N5 Li3 N3 C17 178.19(16) . . . . ? Li4 Li3 N3 C17 -129.5(2) . . . . ? Li1 Li3 N3 C17 -115.43(18) 2 . . . ? Li2 Li3 N3 C17 -12.0(2) . . . . ? Li1 Li3 N3 C17 -61.8(2) . . . . ? Li4 Li3 N3 C17 -59.12(15) 2 . . . ? N2 Li3 N3 Li1 141.6(3) . . . 2 ? N5 Li3 N3 Li1 -66.39(18) . . . 2 ? Li4 Li3 N3 Li1 -14.1(2) . . . 2 ? Li2 Li3 N3 Li1 103.44(17) . . . 2 ? Li1 Li3 N3 Li1 53.7(2) . . . 2 ? Li4 Li3 N3 Li1 56.31(13) 2 . . 2 ? C7 C6 C11 C10 -1.2(4) . . . . ? N2 C6 C11 C10 -176.4(2) . . . . ? C9 C10 C11 C6 0.6(4) . . . . ? N10 Li8 Li7 N8 -100.1(2) . . . . ? N11 Li8 Li7 N8 117.9(2) . . . . ? N7 Li8 Li7 N8 -41.0(6) 2_546 . . . ? Li5 Li8 Li7 N8 61.9(2) 2_546 . . . ? Li6 Li8 Li7 N8 -19.7(3) 2_546 . . . ? C37 Li8 Li7 N8 -96.3(3) 2_546 . . . ? Li6 Li8 Li7 N8 58.76(18) . . . . ? Li5 Li8 Li7 N8 -15.26(15) . . . . ? N10 Li8 Li7 N12 151.8(2) . . . . ? N11 Li8 Li7 N12 9.86(15) . . . . ? N7 Li8 Li7 N12 -149.0(5) 2_546 . . . ? Li5 Li8 Li7 N12 -46.16(18) 2_546 . . . ? Li6 Li8 Li7 N12 -127.74(18) 2_546 . . . ? C37 Li8 Li7 N12 155.6(3) 2_546 . . . ? Li6 Li8 Li7 N12 -49.32(12) . . . . ? Li5 Li8 Li7 N12 -123.34(17) . . . . ? N11 Li8 Li7 N10 -142.0(2) . . . . ? N7 Li8 Li7 N10 59.1(5) 2_546 . . . ? Li5 Li8 Li7 N10 162.0(2) 2_546 . . . ? Li6 Li8 Li7 N10 80.42(18) 2_546 . . . ? C37 Li8 Li7 N10 3.7(3) 2_546 . . . ? Li6 Li8 Li7 N10 158.85(19) . . . . ? Li5 Li8 Li7 N10 84.82(16) . . . . ? N10 Li8 Li7 Li5 -84.82(16) . . . . ? N11 Li8 Li7 Li5 133.21(17) . . . . ? N7 Li8 Li7 Li5 -25.7(5) 2_546 . . . ? Li5 Li8 Li7 Li5 77.18(19) 2_546 . . . ? Li6 Li8 Li7 Li5 -4.40(17) 2_546 . . . ? C37 Li8 Li7 Li5 -81.1(3) 2_546 . . . ? Li6 Li8 Li7 Li5 74.03(14) . . . . ? N10 Li8 Li7 Li6 -158.85(19) . . . . ? N11 Li8 Li7 Li6 59.18(15) . . . . ? N7 Li8 Li7 Li6 -99.7(5) 2_546 . . . ? Li5 Li8 Li7 Li6 3.15(17) 2_546 . . . ? Li6 Li8 Li7 Li6 -78.42(19) 2_546 . . . ? C37 Li8 Li7 Li6 -155.1(3) 2_546 . . . ? Li5 Li8 Li7 Li6 -74.03(14) . . . . ? N2 Li2 N4 C17 11.2(3) . . . . ? N6 Li2 N4 C17 144.8(2) 2 . . . ? Li3 Li2 N4 C17 34.1(2) . . . . ? Li1 Li2 N4 C17 91.8(3) . . . . ? Li4 Li2 N4 C17 115.7(2) 2 . . . ? N2 Li2 N4 C18 139.0(2) . . . . ? N6 Li2 N4 C18 -87.4(2) 2 . . . ? Li3 Li2 N4 C18 161.85(16) . . . . ? Li1 Li2 N4 C18 -140.45(19) . . . . ? Li4 Li2 N4 C18 -116.53(17) 2 . . . ? N2 Li2 N4 Li4 -104.5(2) . . . 2 ? N6 Li2 N4 Li4 29.2(2) 2 . . 2 ? Li3 Li2 N4 Li4 -81.63(15) . . . 2 ? Li1 Li2 N4 Li4 -23.9(2) . . . 2 ? N8 Li7 Li6 N12 149.7(2) . . . . ? N10 Li7 Li6 N12 -101.4(2) . . . . ? Li8 Li7 Li6 N12 -84.67(16) . . . . ? Li5 Li7 Li6 N12 -161.1(2) . . . . ? N8 Li7 Li6 N7 6.79(15) . . . . ? N12 Li7 Li6 N7 -142.9(2) . . . . ? N10 Li7 Li6 N7 115.69(19) . . . . ? Li8 Li7 Li6 N7 132.40(17) . . . . ? Li5 Li7 Li6 N7 55.99(15) . . . . ? N8 Li7 Li6 N9 -151.3(4) . . . 2_546 ? N12 Li7 Li6 N9 59.0(4) . . . 2_546 ? N10 Li7 Li6 N9 -42.4(5) . . . 2_546 ? Li8 Li7 Li6 N9 -25.7(4) . . . 2_546 ? Li5 Li7 Li6 N9 -102.1(4) . . . 2_546 ? N8 Li7 Li6 Li8 -47.86(18) . . . 2_546 ? N12 Li7 Li6 Li8 162.4(2) . . . 2_546 ? N10 Li7 Li6 Li8 61.0(2) . . . 2_546 ? Li8 Li7 Li6 Li8 77.75(19) . . . 2_546 ? Li5 Li7 Li6 Li8 1.34(17) . . . 2_546 ? N8 Li7 Li6 Li5 -128.65(18) . . . 2_546 ? N12 Li7 Li6 Li5 81.64(18) . . . 2_546 ? N10 Li7 Li6 Li5 -19.7(2) . . . 2_546 ? Li8 Li7 Li6 Li5 -3.04(16) . . . 2_546 ? Li5 Li7 Li6 Li5 -79.44(18) . . . 2_546 ? N8 Li7 Li6 Li8 -125.61(17) . . . . ? N12 Li7 Li6 Li8 84.67(16) . . . . ? N10 Li7 Li6 Li8 -16.71(15) . . . . ? Li5 Li7 Li6 Li8 -76.41(14) . . . . ? N8 Li7 Li6 Li5 -49.20(12) . . . . ? N12 Li7 Li6 Li5 161.1(2) . . . . ? N10 Li7 Li6 Li5 59.70(17) . . . . ? Li8 Li7 Li6 Li5 76.41(14) . . . . ? N10 Li8 Li6 N12 72.05(17) . . . . ? N11 Li8 Li6 N12 -57.90(13) . . . . ? N7 Li8 Li6 N12 -153.1(2) 2_546 . . . ? Li5 Li8 Li6 N12 -120.57(19) 2_546 . . . ? Li6 Li8 Li6 N12 166.1(2) 2_546 . . . ? Li7 Li8 Li6 N12 55.68(14) . . . . ? C37 Li8 Li6 N12 -156.8(4) 2_546 . . . ? Li5 Li8 Li6 N12 121.90(16) . . . . ? N10 Li8 Li6 N7 -49.5(3) . . . . ? N11 Li8 Li6 N7 -179.4(2) . . . . ? N7 Li8 Li6 N7 85.4(3) 2_546 . . . ? Li5 Li8 Li6 N7 117.9(2) 2_546 . . . ? Li6 Li8 Li6 N7 44.58(19) 2_546 . . . ? Li7 Li8 Li6 N7 -65.9(2) . . . . ? C37 Li8 Li6 N7 81.6(4) 2_546 . . . ? Li5 Li8 Li6 N7 0.37(19) . . . . ? N10 Li8 Li6 N9 -174.83(16) . . . 2_546 ? N11 Li8 Li6 N9 55.22(15) . . . 2_546 ? N7 Li8 Li6 N9 -40.0(2) 2_546 . . 2_546 ? Li5 Li8 Li6 N9 -7.45(15) 2_546 . . 2_546 ? Li6 Li8 Li6 N9 -80.77(16) 2_546 . . 2_546 ? Li7 Li8 Li6 N9 168.80(19) . . . 2_546 ? C37 Li8 Li6 N9 -43.7(4) 2_546 . . 2_546 ? Li5 Li8 Li6 N9 -124.98(17) . . . 2_546 ? N10 Li8 Li6 Li8 -94.06(18) . . . 2_546 ? N11 Li8 Li6 Li8 135.98(19) . . . 2_546 ? N7 Li8 Li6 Li8 40.81(18) 2_546 . . 2_546 ? Li5 Li8 Li6 Li8 73.32(16) 2_546 . . 2_546 ? Li6 Li8 Li6 Li8 0.0 2_546 . . 2_546 ? Li7 Li8 Li6 Li8 -110.43(18) . . . 2_546 ? C37 Li8 Li6 Li8 37.1(3) 2_546 . . 2_546 ? Li5 Li8 Li6 Li8 -44.21(12) . . . 2_546 ? N10 Li8 Li6 Li5 -167.4(2) . . . 2_546 ? N11 Li8 Li6 Li5 62.67(15) . . . 2_546 ? N7 Li8 Li6 Li5 -32.51(19) 2_546 . . 2_546 ? Li6 Li8 Li6 Li5 -73.32(16) 2_546 . . 2_546 ? Li7 Li8 Li6 Li5 176.2(2) . . . 2_546 ? C37 Li8 Li6 Li5 -36.3(3) 2_546 . . 2_546 ? Li5 Li8 Li6 Li5 -117.53(15) . . . 2_546 ? N10 Li8 Li6 Li7 16.37(15) . . . . ? N11 Li8 Li6 Li7 -113.58(17) . . . . ? N7 Li8 Li6 Li7 151.2(2) 2_546 . . . ? Li5 Li8 Li6 Li7 -176.2(2) 2_546 . . . ? Li6 Li8 Li6 Li7 110.43(18) 2_546 . . . ? C37 Li8 Li6 Li7 147.5(4) 2_546 . . . ? Li5 Li8 Li6 Li7 66.22(14) . . . . ? N10 Li8 Li6 Li5 -49.85(15) . . . . ? N11 Li8 Li6 Li5 -179.81(16) . . . . ? N7 Li8 Li6 Li5 85.0(2) 2_546 . . . ? Li5 Li8 Li6 Li5 117.53(15) 2_546 . . . ? Li6 Li8 Li6 Li5 44.21(12) 2_546 . . . ? Li7 Li8 Li6 Li5 -66.22(14) . . . . ? C37 Li8 Li6 Li5 81.3(4) 2_546 . . . ? N10 Li8 N11 C61 114.3(3) . . . . ? N7 Li8 N11 C61 -35.6(3) 2_546 . . . ? Li5 Li8 N11 C61 -98.2(2) 2_546 . . . ? Li6 Li8 N11 C61 -87.3(3) 2_546 . . . ? Li7 Li8 N11 C61 153.12(19) . . . . ? C37 Li8 N11 C61 -6.1(3) 2_546 . . . ? Li6 Li8 N11 C61 -156.8(2) . . . . ? Li5 Li8 N11 C61 -157.0(2) . . . . ? N10 Li8 N11 C65 -29.8(3) . . . . ? N7 Li8 N11 C65 -179.58(17) 2_546 . . . ? Li5 Li8 N11 C65 117.77(19) 2_546 . . . ? Li6 Li8 N11 C65 128.7(3) 2_546 . . . ? Li7 Li8 N11 C65 9.1(2) . . . . ? C37 Li8 N11 C65 -150.07(16) 2_546 . . . ? Li6 Li8 N11 C65 59.17(16) . . . . ? Li5 Li8 N11 C65 59.0(3) . . . . ? N10 Li8 N11 Li5 -147.5(3) . . . 2_546 ? N7 Li8 N11 Li5 62.66(17) 2_546 . . 2_546 ? Li6 Li8 N11 Li5 10.9(3) 2_546 . . 2_546 ? Li7 Li8 N11 Li5 -108.67(18) . . . 2_546 ? C37 Li8 N11 Li5 92.16(18) 2_546 . . 2_546 ? Li6 Li8 N11 Li5 -58.60(14) . . . 2_546 ? Li5 Li8 N11 Li5 -58.8(2) . . . 2_546 ? C29 N5 C25 C26 -0.6(4) . . . . ? Li4 N5 C25 C26 -145.2(2) . . . . ? Li3 N5 C25 C26 134.1(3) . . . . ? N7 Li6 N12 C65 -177.2(2) . . . . ? N9 Li6 N12 C65 -24.1(3) 2_546 . . . ? Li8 Li6 N12 C65 95.4(4) 2_546 . . . ? Li5 Li6 N12 C65 24.0(2) 2_546 . . . ? Li7 Li6 N12 C65 131.3(2) . . . . ? Li8 Li6 N12 C65 66.29(17) . . . . ? Li5 Li6 N12 C65 115.49(18) . . . . ? N7 Li6 N12 C66 -35.8(3) . . . . ? N9 Li6 N12 C66 117.4(2) 2_546 . . . ? Li8 Li6 N12 C66 -123.2(4) 2_546 . . . ? Li5 Li6 N12 C66 165.46(17) 2_546 . . . ? Li7 Li6 N12 C66 -87.26(19) . . . . ? Li8 Li6 N12 C66 -152.26(18) . . . . ? Li5 Li6 N12 C66 -103.05(19) . . . . ? N7 Li6 N12 Li7 51.5(3) . . . . ? N9 Li6 N12 Li7 -155.3(2) 2_546 . . . ? Li8 Li6 N12 Li7 -35.9(4) 2_546 . . . ? Li5 Li6 N12 Li7 -107.28(18) 2_546 . . . ? Li8 Li6 N12 Li7 -65.00(14) . . . . ? Li5 Li6 N12 Li7 -15.80(16) . . . . ? N8 Li7 N12 C65 -147.8(2) . . . . ? N10 Li7 N12 C65 -16.0(3) . . . . ? Li8 Li7 N12 C65 -38.2(2) . . . . ? Li5 Li7 N12 C65 -96.9(2) . . . . ? Li6 Li7 N12 C65 -116.1(2) . . . . ? N8 Li7 N12 C66 85.6(2) . . . . ? N10 Li7 N12 C66 -142.7(2) . . . . ? Li8 Li7 N12 C66 -164.85(16) . . . . ? Li5 Li7 N12 C66 136.43(19) . . . . ? Li6 Li7 N12 C66 117.28(18) . . . . ? N8 Li7 N12 Li6 -31.7(2) . . . . ? N10 Li7 N12 Li6 100.1(2) . . . . ? Li8 Li7 N12 Li6 77.87(16) . . . . ? Li5 Li7 N12 Li6 19.2(2) . . . . ? N5 C25 C26 C27 -0.7(4) . . . . ? N12 Li7 Li5 N8 -101.2(2) . . . . ? N10 Li7 Li5 N8 149.6(2) . . . . ? Li8 Li7 Li5 N8 -160.73(19) . . . . ? Li6 Li7 Li5 N8 -86.41(16) . . . . ? N8 Li7 Li5 N9 -140.1(2) . . . . ? N12 Li7 Li5 N9 118.8(2) . . . . ? N10 Li7 Li5 N9 9.56(14) . . . . ? Li8 Li7 Li5 N9 59.21(15) . . . . ? Li6 Li7 Li5 N9 133.53(17) . . . . ? N8 Li7 Li5 N11 64.5(5) . . . 2_546 ? N12 Li7 Li5 N11 -36.6(6) . . . 2_546 ? N10 Li7 Li5 N11 -145.8(5) . . . 2_546 ? Li8 Li7 Li5 N11 -96.2(5) . . . 2_546 ? Li6 Li7 Li5 N11 -21.9(5) . . . 2_546 ? N8 Li7 Li5 Li8 85.04(19) . . . 2_546 ? N12 Li7 Li5 Li8 -16.1(3) . . . 2_546 ? N10 Li7 Li5 Li8 -125.35(18) . . . 2_546 ? Li8 Li7 Li5 Li8 -75.7(2) . . . 2_546 ? Li6 Li7 Li5 Li8 -1.37(17) . . . 2_546 ? N8 Li7 Li5 Li6 165.0(2) . . . 2_546 ? N12 Li7 Li5 Li6 63.9(2) . . . 2_546 ? N10 Li7 Li5 Li6 -45.34(17) . . . 2_546 ? Li8 Li7 Li5 Li6 4.32(16) . . . 2_546 ? Li6 Li7 Li5 Li6 78.64(18) . . . 2_546 ? N8 Li7 Li5 Li6 86.41(16) . . . . ? N12 Li7 Li5 Li6 -14.76(15) . . . . ? N10 Li7 Li5 Li6 -123.98(17) . . . . ? Li8 Li7 Li5 Li6 -74.32(14) . . . . ? N8 Li7 Li5 Li8 160.73(19) . . . . ? N12 Li7 Li5 Li8 59.56(18) . . . . ? N10 Li7 Li5 Li8 -49.66(12) . . . . ? Li6 Li7 Li5 Li8 74.32(14) . . . . ? N12 Li6 Li5 N8 68.99(17) . . . . ? N7 Li6 Li5 N8 -59.70(13) . . . . ? N9 Li6 Li5 N8 -157.3(2) 2_546 . . . ? Li8 Li6 Li5 N8 -123.61(19) 2_546 . . . ? Li5 Li6 Li5 N8 163.7(2) 2_546 . . . ? Li7 Li6 Li5 N8 54.74(14) . . . . ? Li8 Li6 Li5 N8 119.97(16) . . . . ? N12 Li6 Li5 N9 -51.6(3) . . . . ? N7 Li6 Li5 N9 179.7(2) . . . . ? N9 Li6 Li5 N9 82.2(3) 2_546 . . . ? Li8 Li6 Li5 N9 115.8(3) 2_546 . . . ? Li5 Li6 Li5 N9 43.09(19) 2_546 . . . ? Li7 Li6 Li5 N9 -65.8(2) . . . . ? Li8 Li6 Li5 N9 -0.6(2) . . . . ? N12 Li6 Li5 N11 -174.08(16) . . . 2_546 ? N7 Li6 Li5 N11 57.23(16) . . . 2_546 ? N9 Li6 Li5 N11 -40.3(3) 2_546 . . 2_546 ? Li8 Li6 Li5 N11 -6.67(15) 2_546 . . 2_546 ? Li5 Li6 Li5 N11 -79.41(16) 2_546 . . 2_546 ? Li7 Li6 Li5 N11 171.7(2) . . . 2_546 ? Li8 Li6 Li5 N11 -123.10(17) . . . 2_546 ? N12 Li6 Li5 Li8 -167.4(2) . . . 2_546 ? N7 Li6 Li5 Li8 63.90(16) . . . 2_546 ? N9 Li6 Li5 Li8 -33.7(2) 2_546 . . 2_546 ? Li5 Li6 Li5 Li8 -72.73(17) 2_546 . . 2_546 ? Li7 Li6 Li5 Li8 178.3(2) . . . 2_546 ? Li8 Li6 Li5 Li8 -116.42(16) . . . 2_546 ? N12 Li6 Li5 Li6 -94.67(19) . . . 2_546 ? N7 Li6 Li5 Li6 136.64(19) . . . 2_546 ? N9 Li6 Li5 Li6 39.07(18) 2_546 . . 2_546 ? Li8 Li6 Li5 Li6 72.73(17) 2_546 . . 2_546 ? Li5 Li6 Li5 Li6 0.0 2_546 . . 2_546 ? Li7 Li6 Li5 Li6 -108.92(18) . . . 2_546 ? Li8 Li6 Li5 Li6 -43.69(12) . . . 2_546 ? N12 Li6 Li5 Li7 14.25(15) . . . . ? N7 Li6 Li5 Li7 -114.44(17) . . . . ? N9 Li6 Li5 Li7 148.0(2) 2_546 . . . ? Li8 Li6 Li5 Li7 -178.3(2) 2_546 . . . ? Li5 Li6 Li5 Li7 108.92(18) 2_546 . . . ? Li8 Li6 Li5 Li7 65.23(14) . . . . ? N12 Li6 Li5 Li8 -50.98(15) . . . . ? N7 Li6 Li5 Li8 -179.67(17) . . . . ? N9 Li6 Li5 Li8 82.8(2) 2_546 . . . ? Li8 Li6 Li5 Li8 116.42(16) 2_546 . . . ? Li5 Li6 Li5 Li8 43.69(12) 2_546 . . . ? Li7 Li6 Li5 Li8 -65.23(14) . . . . ? N10 Li8 Li5 N8 71.30(17) . . . . ? N11 Li8 Li5 N8 -53.1(3) . . . . ? N7 Li8 Li5 N8 -175.84(16) 2_546 . . . ? Li5 Li8 Li5 N8 -98.23(19) 2_546 . . . ? Li6 Li8 Li5 N8 -170.9(2) 2_546 . . . ? Li7 Li8 Li5 N8 14.48(15) . . . . ? C37 Li8 Li5 N8 155.91(15) 2_546 . . . ? Li6 Li8 Li5 N8 -53.35(15) . . . . ? N10 Li8 Li5 N9 -55.86(13) . . . . ? N11 Li8 Li5 N9 179.7(2) . . . . ? N7 Li8 Li5 N9 57.00(16) 2_546 . . . ? Li5 Li8 Li5 N9 134.6(2) 2_546 . . . ? Li6 Li8 Li5 N9 61.96(15) 2_546 . . . ? Li7 Li8 Li5 N9 -112.68(17) . . . . ? C37 Li8 Li5 N9 28.74(16) 2_546 . . . ? Li6 Li8 Li5 N9 179.49(17) . . . . ? N10 Li8 Li5 N11 -150.5(2) . . . 2_546 ? N11 Li8 Li5 N11 85.0(3) . . . 2_546 ? N7 Li8 Li5 N11 -37.7(3) 2_546 . . 2_546 ? Li5 Li8 Li5 N11 39.92(19) 2_546 . . 2_546 ? Li6 Li8 Li5 N11 -32.7(2) 2_546 . . 2_546 ? Li7 Li8 Li5 N11 152.6(2) . . . 2_546 ? C37 Li8 Li5 N11 -65.9(2) 2_546 . . 2_546 ? Li6 Li8 Li5 N11 84.8(2) . . . 2_546 ? N10 Li8 Li5 Li8 169.5(2) . . . 2_546 ? N11 Li8 Li5 Li8 45.11(19) . . . 2_546 ? N7 Li8 Li5 Li8 -77.61(16) 2_546 . . 2_546 ? Li5 Li8 Li5 Li8 0.0 2_546 . . 2_546 ? Li6 Li8 Li5 Li8 -72.65(16) 2_546 . . 2_546 ? Li7 Li8 Li5 Li8 112.71(19) . . . 2_546 ? C37 Li8 Li5 Li8 -105.87(18) 2_546 . . 2_546 ? Li6 Li8 Li5 Li8 44.88(12) . . . 2_546 ? N10 Li8 Li5 Li6 -117.83(19) . . . 2_546 ? N11 Li8 Li5 Li6 117.8(2) . . . 2_546 ? N7 Li8 Li5 Li6 -4.97(15) 2_546 . . 2_546 ? Li5 Li8 Li5 Li6 72.65(16) 2_546 . . 2_546 ? Li7 Li8 Li5 Li6 -174.6(2) . . . 2_546 ? C37 Li8 Li5 Li6 -33.22(16) 2_546 . . 2_546 ? Li6 Li8 Li5 Li6 117.53(15) . . . 2_546 ? N10 Li8 Li5 Li7 56.82(14) . . . . ? N11 Li8 Li5 Li7 -67.6(2) . . . . ? N7 Li8 Li5 Li7 169.7(2) 2_546 . . . ? Li5 Li8 Li5 Li7 -112.71(19) 2_546 . . . ? Li6 Li8 Li5 Li7 174.6(2) 2_546 . . . ? C37 Li8 Li5 Li7 141.43(19) 2_546 . . . ? Li6 Li8 Li5 Li7 -67.83(15) . . . . ? N10 Li8 Li5 Li6 124.65(16) . . . . ? N11 Li8 Li5 Li6 0.23(19) . . . . ? N7 Li8 Li5 Li6 -122.49(17) 2_546 . . . ? Li5 Li8 Li5 Li6 -44.88(12) 2_546 . . . ? Li6 Li8 Li5 Li6 -117.53(15) 2_546 . . . ? Li7 Li8 Li5 Li6 67.83(15) . . . . ? C37 Li8 Li5 Li6 -150.75(17) 2_546 . . . ? N12 Li6 N7 C37 122.0(3) . . . . ? N9 Li6 N7 C37 -32.4(3) 2_546 . . . ? Li8 Li6 N7 C37 -95.0(2) 2_546 . . . ? Li5 Li6 N7 C37 -86.9(3) 2_546 . . . ? Li7 Li6 N7 C37 157.68(19) . . . . ? Li8 Li6 N7 C37 -154.0(2) . . . . ? Li5 Li6 N7 C37 -153.6(2) . . . . ? N12 Li6 N7 C41 -22.8(3) . . . . ? N9 Li6 N7 C41 -177.14(17) 2_546 . . . ? Li8 Li6 N7 C41 120.18(19) 2_546 . . . ? Li5 Li6 N7 C41 128.3(2) 2_546 . . . ? Li7 Li6 N7 C41 12.9(2) . . . . ? Li8 Li6 N7 C41 61.2(2) . . . . ? Li5 Li6 N7 C41 61.57(16) . . . . ? N12 Li6 N7 Li8 -143.0(3) . . . 2_546 ? N9 Li6 N7 Li8 62.68(18) 2_546 . . 2_546 ? Li5 Li6 N7 Li8 8.1(2) 2_546 . . 2_546 ? Li7 Li6 N7 Li8 -107.29(17) . . . 2_546 ? Li8 Li6 N7 Li8 -59.0(2) . . . 2_546 ? Li5 Li6 N7 Li8 -58.61(13) . . . 2_546 ? C25 C26 C27 C28 1.3(4) . . . . ? N9 Li5 N8 C41 -174.8(2) . . . . ? N11 Li5 N8 C41 -26.2(3) 2_546 . . . ? Li8 Li5 N8 C41 24.0(2) 2_546 . . . ? Li6 Li5 N8 C41 100.3(4) 2_546 . . . ? Li7 Li5 N8 C41 130.62(19) . . . . ? Li6 Li5 N8 C41 65.53(16) . . . . ? Li8 Li5 N8 C41 114.82(17) . . . . ? N9 Li5 N8 C42 -31.3(3) . . . . ? N11 Li5 N8 C42 117.3(2) 2_546 . . . ? Li8 Li5 N8 C42 167.47(18) 2_546 . . . ? Li6 Li5 N8 C42 -116.2(4) 2_546 . . . ? Li7 Li5 N8 C42 -85.9(2) . . . . ? Li6 Li5 N8 C42 -151.00(19) . . . . ? Li8 Li5 N8 C42 -101.7(2) . . . . ? N9 Li5 N8 Li7 54.6(3) . . . . ? N11 Li5 N8 Li7 -156.8(2) 2_546 . . . ? Li8 Li5 N8 Li7 -106.62(18) 2_546 . . . ? Li6 Li5 N8 Li7 -30.3(4) 2_546 . . . ? Li6 Li5 N8 Li7 -65.09(14) . . . . ? Li8 Li5 N8 Li7 -15.80(16) . . . . ? N12 Li7 N8 C41 -11.0(3) . . . . ? N10 Li7 N8 C41 -142.9(2) . . . . ? Li8 Li7 N8 C41 -91.0(3) . . . . ? Li5 Li7 N8 C41 -111.0(2) . . . . ? Li6 Li7 N8 C41 -34.5(2) . . . . ? N12 Li7 N8 C42 -137.0(2) . . . . ? N10 Li7 N8 C42 91.1(2) . . . . ? Li8 Li7 N8 C42 143.0(2) . . . . ? Li5 Li7 N8 C42 122.97(18) . . . . ? Li6 Li7 N8 C42 -160.48(16) . . . . ? N12 Li7 N8 Li5 100.0(2) . . . . ? N10 Li7 N8 Li5 -31.9(2) . . . . ? Li8 Li7 N8 Li5 20.0(2) . . . . ? Li6 Li7 N8 Li5 76.55(15) . . . . ? C26 C27 C28 C29 -0.7(4) . . . . ? C30 N6 C29 N5 172.46(18) . . . . ? Li1 N6 C29 N5 -47.6(3) 2 . . . ? Li2 N6 C29 N5 53.3(3) 2 . . . ? C30 N6 C29 C28 -10.6(3) . . . . ? Li1 N6 C29 C28 129.3(2) 2 . . . ? Li2 N6 C29 C28 -129.8(3) 2 . . . ? C25 N5 C29 N6 178.23(19) . . . . ? Li4 N5 C29 N6 -32.2(2) . . . . ? Li3 N5 C29 N6 49.5(3) . . . . ? C25 N5 C29 C28 1.2(3) . . . . ? Li4 N5 C29 C28 150.7(2) . . . . ? Li3 N5 C29 C28 -127.6(2) . . . . ? C27 C28 C29 N6 -177.3(2) . . . . ? C27 C28 C29 N5 -0.5(4) . . . . ? C29 N6 C30 C35 116.6(2) . . . . ? Li1 N6 C30 C35 -21.9(3) 2 . . . ? Li2 N6 C30 C35 -104.4(2) 2 . . . ? C29 N6 C30 C31 -70.9(3) . . . . ? Li1 N6 C30 C31 150.6(2) 2 . . . ? Li2 N6 C30 C31 68.2(2) 2 . . . ? C29 N6 C30 Li2 -139.1(2) . . . 2 ? Li1 N6 C30 Li2 82.4(2) 2 . . 2 ? C77 Al1 Li9 Al2 125(3) . . . . ? C73 Al1 Li9 Al2 -55(3) . . . . ? C82 Al1 Li9 Al2 35(3) . . . . ? C81 Al1 Li9 Al2 -147(3) . . . . ? C89 Al2 Li9 Al1 146(3) . . . . ? C85 Al2 Li9 Al1 -35(3) . . . . ? C83 Al2 Li9 Al1 59(3) . . . . ? C84 Al2 Li9 Al1 -126(3) . . . . ? C31 C30 C35 C34 -0.4(3) . . . . ? N6 C30 C35 C34 172.3(2) . . . . ? Li2 C30 C35 C34 109.1(3) 2 . . . ? C30 C35 C34 C33 0.1(4) . . . . ? N8 Li5 N9 C49 115.4(3) . . . . ? N11 Li5 N9 C49 -36.5(3) 2_546 . . . ? Li8 Li5 N9 C49 -89.3(3) 2_546 . . . ? Li6 Li5 N9 C49 -101.4(2) 2_546 . . . ? Li7 Li5 N9 C49 152.93(19) . . . . ? Li6 Li5 N9 C49 -157.9(2) . . . . ? Li8 Li5 N9 C49 -158.4(2) . . . . ? N8 Li5 N9 C53 -27.9(3) . . . . ? N11 Li5 N9 C53 -179.82(16) 2_546 . . . ? Li8 Li5 N9 C53 127.4(2) 2_546 . . . ? Li6 Li5 N9 C53 115.28(18) 2_546 . . . ? Li7 Li5 N9 C53 9.6(2) . . . . ? Li6 Li5 N9 C53 58.8(3) . . . . ? Li8 Li5 N9 C53 58.28(16) . . . . ? N8 Li5 N9 Li6 -143.2(3) . . . 2_546 ? N11 Li5 N9 Li6 64.90(17) 2_546 . . 2_546 ? Li8 Li5 N9 Li6 12.1(2) 2_546 . . 2_546 ? Li7 Li5 N9 Li6 -105.66(16) . . . 2_546 ? Li6 Li5 N9 Li6 -56.4(2) . . . 2_546 ? Li8 Li5 N9 Li6 -57.00(13) . . . 2_546 ? C35 C34 C33 C32 0.5(4) . . . . ? C35 C34 C33 C36 -179.3(3) . . . . ? N11 Li8 N10 C53 -176.1(2) . . . . ? N7 Li8 N10 C53 -28.6(3) 2_546 . . . ? Li5 Li8 N10 C53 87.9(5) 2_546 . . . ? Li6 Li8 N10 C53 19.8(2) 2_546 . . . ? Li7 Li8 N10 C53 128.8(2) . . . . ? C37 Li8 N10 C53 -49.0(2) 2_546 . . . ? Li6 Li8 N10 C53 110.81(19) . . . . ? Li5 Li8 N10 C53 63.94(17) . . . . ? N11 Li8 N10 C54 -31.5(4) . . . . ? N7 Li8 N10 C54 116.0(2) 2_546 . . . ? Li5 Li8 N10 C54 -127.5(4) 2_546 . . . ? Li6 Li8 N10 C54 164.34(17) 2_546 . . . ? Li7 Li8 N10 C54 -86.6(2) . . . . ? C37 Li8 N10 C54 95.53(19) 2_546 . . . ? Li6 Li8 N10 C54 -104.61(19) . . . . ? Li5 Li8 N10 C54 -151.48(19) . . . . ? N11 Li8 N10 Li7 55.1(3) . . . . ? N7 Li8 N10 Li7 -157.4(2) 2_546 . . . ? Li5 Li8 N10 Li7 -40.8(5) 2_546 . . . ? Li6 Li8 N10 Li7 -109.02(18) 2_546 . . . ? C37 Li8 N10 Li7 -177.82(16) 2_546 . . . ? Li6 Li8 N10 Li7 -17.96(16) . . . . ? Li5 Li8 N10 Li7 -64.83(14) . . . . ? N8 Li7 N10 C53 -13.5(3) . . . . ? N12 Li7 N10 C53 -145.2(2) . . . . ? Li8 Li7 N10 C53 -115.8(2) . . . . ? Li5 Li7 N10 C53 -37.1(2) . . . . ? Li6 Li7 N10 C53 -94.3(2) . . . . ? N8 Li7 N10 C54 -139.8(2) . . . . ? N12 Li7 N10 C54 88.5(2) . . . . ? Li8 Li7 N10 C54 117.90(17) . . . . ? Li5 Li7 N10 C54 -163.36(15) . . . . ? Li6 Li7 N10 C54 139.40(18) . . . . ? N8 Li7 N10 Li8 102.3(2) . . . . ? N12 Li7 N10 Li8 -29.4(2) . . . . ? Li5 Li7 N10 Li8 78.74(15) . . . . ? Li6 Li7 N10 Li8 21.50(19) . . . . ? C34 C33 C32 C31 -0.7(4) . . . . ? C36 C33 C32 C31 179.1(2) . . . . ? C33 C32 C31 C30 0.4(4) . . . . ? C35 C30 C31 C32 0.2(3) . . . . ? N6 C30 C31 C32 -172.5(2) . . . . ? Li2 C30 C31 C32 -123.4(2) 2 . . . ? C17 N3 C13 C14 0.8(4) . . . . ? Li3 N3 C13 C14 142.3(3) . . . . ? Li1 N3 C13 C14 -135.4(3) 2 . . . ? N3 C13 C14 C15 0.1(4) . . . . ? C13 C14 C15 C16 -0.8(4) . . . . ? C14 C15 C16 C17 0.7(4) . . . . ? C18 N4 C17 N3 -173.43(18) . . . . ? Li4 N4 C17 N3 47.1(2) 2 . . . ? Li2 N4 C17 N3 -55.7(3) . . . . ? C18 N4 C17 C16 9.6(3) . . . . ? Li4 N4 C17 C16 -129.9(2) 2 . . . ? Li2 N4 C17 C16 127.4(3) . . . . ? C13 N3 C17 N4 -178.1(2) . . . . ? Li3 N3 C17 N4 34.0(2) . . . . ? Li1 N3 C17 N4 -46.9(3) 2 . . . ? C13 N3 C17 C16 -0.9(3) . . . . ? Li3 N3 C17 C16 -148.9(2) . . . . ? Li1 N3 C17 C16 130.2(2) 2 . . . ? C15 C16 C17 N4 177.1(2) . . . . ? C15 C16 C17 N3 0.2(3) . . . . ? C17 N4 C18 C23 -112.9(2) . . . . ? Li4 N4 C18 C23 25.4(3) 2 . . . ? Li2 N4 C18 C23 107.8(2) . . . . ? C17 N4 C18 C19 71.7(3) . . . . ? Li4 N4 C18 C19 -150.0(2) 2 . . . ? Li2 N4 C18 C19 -67.6(2) . . . . ? C23 C18 C19 C20 -0.5(4) . . . . ? N4 C18 C19 C20 174.9(2) . . . . ? C18 C19 C20 C21 0.6(4) . . . . ? C19 C20 C21 C22 -0.5(4) . . . . ? C19 C20 C21 C24 178.7(3) . . . . ? C20 C21 C22 C23 0.5(4) . . . . ? C24 C21 C22 C23 -178.8(3) . . . . ? C21 C22 C23 C18 -0.5(4) . . . . ? C19 C18 C23 C22 0.5(4) . . . . ? N4 C18 C23 C22 -175.0(2) . . . . ? C65 N11 C61 C62 -0.8(3) . . . . ? Li8 N11 C61 C62 -141.4(2) . . . . ? Li5 N11 C61 C62 139.4(2) 2_546 . . . ? N11 C61 C62 C63 -1.7(4) . . . . ? C61 C62 C63 C64 2.0(4) . . . . ? C62 C63 C64 C65 0.1(4) . . . . ? C66 N12 C65 N11 173.99(18) . . . . ? Li6 N12 C65 N11 -44.8(3) . . . . ? Li7 N12 C65 N11 59.0(3) . . . . ? C66 N12 C65 C64 -9.0(3) . . . . ? Li6 N12 C65 C64 132.3(2) . . . . ? Li7 N12 C65 C64 -124.0(3) . . . . ? C61 N11 C65 N12 -179.90(19) . . . . ? Li8 N11 C65 N12 -34.2(2) . . . . ? Li5 N11 C65 N12 46.0(3) 2_546 . . . ? C61 N11 C65 C64 2.9(3) . . . . ? Li8 N11 C65 C64 148.6(2) . . . . ? Li5 N11 C65 C64 -131.2(2) 2_546 . . . ? C63 C64 C65 N12 -179.5(2) . . . . ? C63 C64 C65 N11 -2.6(3) . . . . ? C65 N12 C66 C67 117.6(2) . . . . ? Li6 N12 C66 C67 -22.0(3) . . . . ? Li7 N12 C66 C67 -106.8(2) . . . . ? C65 N12 C66 C71 -68.7(3) . . . . ? Li6 N12 C66 C71 151.7(2) . . . . ? Li7 N12 C66 C71 67.0(2) . . . . ? C67 C66 C71 C70 -0.2(4) . . . . ? N12 C66 C71 C70 -174.0(2) . . . . ? C66 C71 C70 C69 0.8(4) . . . . ? C71 C70 C69 C68 -0.9(4) . . . . ? C71 C70 C69 C72 178.8(3) . . . . ? C70 C69 C68 C67 0.4(4) . . . . ? C72 C69 C68 C67 -179.3(2) . . . . ? C71 C66 C67 C68 -0.3(4) . . . . ? N12 C66 C67 C68 173.6(2) . . . . ? C69 C68 C67 C66 0.2(4) . . . . ? C41 N7 C37 C38 -0.6(4) . . . . ? Li6 N7 C37 C38 -142.6(3) . . . . ? Li8 N7 C37 C38 138.9(3) 2_546 . . . ? C41 N7 C37 Li8 -139.5(2) . . . 2_546 ? Li6 N7 C37 Li8 78.5(2) . . . 2_546 ? N7 C37 C38 C39 0.3(4) . . . . ? Li8 C37 C38 C39 65.7(4) 2_546 . . . ? C37 C38 C39 C40 -0.1(4) . . . . ? C38 C39 C40 C41 0.2(4) . . . . ? C42 N8 C41 N7 171.07(18) . . . . ? Li5 N8 C41 N7 -43.3(2) . . . . ? Li7 N8 C41 N7 56.8(3) . . . . ? C42 N8 C41 C40 -12.7(3) . . . . ? Li5 N8 C41 C40 133.0(2) . . . . ? Li7 N8 C41 C40 -126.9(2) . . . . ? C37 N7 C41 N8 177.18(19) . . . . ? Li6 N7 C41 N8 -36.8(2) . . . . ? Li8 N7 C41 N8 46.5(3) 2_546 . . . ? C37 N7 C41 C40 0.7(3) . . . . ? Li6 N7 C41 C40 146.7(2) . . . . ? Li8 N7 C41 C40 -130.0(2) 2_546 . . . ? C39 C40 C41 N8 -176.6(2) . . . . ? C39 C40 C41 N7 -0.5(3) . . . . ? C41 N8 C42 C43 127.0(2) . . . . ? Li5 N8 C42 C43 -13.6(3) . . . . ? Li7 N8 C42 C43 -97.5(2) . . . . ? C41 N8 C42 C47 -58.5(3) . . . . ? Li5 N8 C42 C47 160.8(2) . . . . ? Li7 N8 C42 C47 77.0(2) . . . . ? C43 C42 C47 C46 -3.9(3) . . . . ? N8 C42 C47 C46 -178.5(2) . . . . ? C42 C47 C46 C45 1.5(4) . . . . ? C47 C46 C45 C44 2.3(4) . . . . ? C47 C46 C45 C48 -175.0(3) . . . . ? C46 C45 C44 C43 -3.8(4) . . . . ? C48 C45 C44 C43 173.5(2) . . . . ? C45 C44 C43 C42 1.5(4) . . . . ? C47 C42 C43 C44 2.4(3) . . . . ? N8 C42 C43 C44 177.1(2) . . . . ? C53 N9 C49 C50 -1.8(4) . . . . ? Li5 N9 C49 C50 -142.0(3) . . . . ? Li6 N9 C49 C50 136.5(3) 2_546 . . . ? N9 C49 C50 C51 -2.3(5) . . . . ? C49 C50 C51 C52 3.5(5) . . . . ? C50 C51 C52 C53 -0.7(5) . . . . ? C54 N10 C53 N9 172.31(18) . . . . ? Li8 N10 C53 N9 -43.1(3) . . . . ? Li7 N10 C53 N9 57.9(3) . . . . ? C54 N10 C53 C52 -11.4(3) . . . . ? Li8 N10 C53 C52 133.1(2) . . . . ? Li7 N10 C53 C52 -125.8(3) . . . . ? C49 N9 C53 N10 -178.8(2) . . . . ? Li5 N9 C53 N10 -35.4(2) . . . . ? Li6 N9 C53 N10 47.5(3) 2_546 . . . ? C49 N9 C53 C52 4.6(3) . . . . ? Li5 N9 C53 C52 148.1(2) . . . . ? Li6 N9 C53 C52 -129.1(2) 2_546 . . . ? C51 C52 C53 N10 -179.6(3) . . . . ? C51 C52 C53 N9 -3.4(4) . . . . ? C53 N10 C54 C59 123.8(2) . . . . ? Li8 N10 C54 C59 -19.5(3) . . . . ? Li7 N10 C54 C59 -102.1(2) . . . . ? C53 N10 C54 C55 -62.5(3) . . . . ? Li8 N10 C54 C55 154.1(2) . . . . ? Li7 N10 C54 C55 71.5(2) . . . . ? C55 C54 C59 C58 2.0(4) . . . . ? N10 C54 C59 C58 175.9(2) . . . . ? C54 C59 C58 C57 0.6(4) . . . . ? C59 C58 C57 C56 -2.4(4) . . . . ? C59 C58 C57 C60 176.3(3) . . . . ? C58 C57 C56 C55 1.7(4) . . . . ? C60 C57 C56 C55 -177.0(3) . . . . ? C57 C56 C55 C54 0.8(4) . . . . ? C59 C54 C55 C56 -2.7(4) . . . . ? N10 C54 C55 C56 -176.5(2) . . . . ? C73 Al1 C77 C79 -60.7(3) . . . . ? C82 Al1 C77 C79 178.5(2) . . . . ? C81 Al1 C77 C79 60.4(3) . . . . ? Li9 Al1 C77 C79 119.4(3) . . . . ? C73 Al1 C77 C78 61.7(3) . . . . ? C82 Al1 C77 C78 -59.0(2) . . . . ? C81 Al1 C77 C78 -177.1(2) . . . . ? Li9 Al1 C77 C78 -118.2(2) . . . . ? C73 Al1 C77 C80 -179.8(2) . . . . ? C82 Al1 C77 C80 59.5(2) . . . . ? C81 Al1 C77 C80 -58.7(2) . . . . ? Li9 Al1 C77 C80 0.3(3) . . . . ? C77 Al1 C73 C74 -66.7(4) . . . . ? C82 Al1 C73 C74 54.2(4) . . . . ? C81 Al1 C73 C74 173.0(3) . . . . ? Li9 Al1 C73 C74 113.2(4) . . . . ? C77 Al1 C73 C75 172.7(3) . . . . ? C82 Al1 C73 C75 -66.3(3) . . . . ? C81 Al1 C73 C75 52.5(3) . . . . ? Li9 Al1 C73 C75 -7.4(4) . . . . ? C77 Al1 C73 C76 53.8(5) . . . . ? C82 Al1 C73 C76 174.8(4) . . . . ? C81 Al1 C73 C76 -66.4(4) . . . . ? Li9 Al1 C73 C76 -126.3(4) . . . . ? C85 Al2 C89 C91 82.0(3) . . . . ? C83 Al2 C89 C91 -39.5(3) . . . . ? C84 Al2 C89 C91 -157.9(3) . . . . ? Li9 Al2 C89 C91 -98.1(3) . . . . ? C85 Al2 C89 C90 -158.9(3) . . . . ? C83 Al2 C89 C90 79.6(3) . . . . ? C84 Al2 C89 C90 -38.8(3) . . . . ? Li9 Al2 C89 C90 20.9(4) . . . . ? C85 Al2 C89 C92 -39.2(3) . . . . ? C83 Al2 C89 C92 -160.6(2) . . . . ? C84 Al2 C89 C92 81.0(3) . . . . ? Li9 Al2 C89 C92 140.7(3) . . . . ? C89 Al2 C85 C87 -50.9(3) . . . . ? C83 Al2 C85 C87 69.7(2) . . . . ? C84 Al2 C85 C87 -172.0(2) . . . . ? Li9 Al2 C85 C87 129.2(2) . . . . ? C89 Al2 C85 C86 -170.3(2) . . . . ? C83 Al2 C85 C86 -49.6(3) . . . . ? C84 Al2 C85 C86 68.6(3) . . . . ? Li9 Al2 C85 C86 9.8(3) . . . . ? C89 Al2 C85 C88 70.6(3) . . . . ? C83 Al2 C85 C88 -168.8(2) . . . . ? C84 Al2 C85 C88 -50.5(3) . . . . ? Li9 Al2 C85 C88 -109.3(3) . . . . ? C97 C96 C95 C94 0.1(5) . . . . ? C93 C94 C95 C96 0.00(18) . . . . ? C95 C96 C97 C97 0.2(7) . . . 2_446 ? C95 C96 C97 C98 -179.9(4) . . . . ? C95 C94 C93 C98 -178.6(16) . . . 2_446 ? C95 C94 C93 C96 -0.3(2) . . . 2_446 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.982 _refine_diff_density_min -0.513 _refine_diff_density_rms 0.054 data_rs9920 _database_code_depnum_ccdc_archive 'CCDC 288590' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H26 Al Li N2 O' _chemical_formula_weight 320.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.276(1) _cell_length_b 9.607(1) _cell_length_c 15.981(1) _cell_angle_alpha 90.00 _cell_angle_beta 97.55(1) _cell_angle_gamma 90.00 _cell_volume 1868.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 7017 _cell_measurement_theta_min 1.97 _cell_measurement_theta_max 27.52 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.139 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.975 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'Sortav (Blessing, 1995)' _exptl_special_details ; The THF group in the molecule exhibited positional disorder and was refined with a model with two sites for the disorder refined with partial occupancies summed to unity. The X-C-H angles on the bridging methyl group are flagged as A alerts in cifcheck but are considered to be correct because the carbon of the methyl group is formally 5 coordinate. ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7017 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 27.52 _reflns_number_total 4288 _reflns_number_gt 2959 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius collect software' _computing_cell_refinement 'Denzo (x and y)' _computing_data_reduction 'Denzo (x and y)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL (Sheldrick, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0991P)^2^+0.3075P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4288 _refine_ls_number_parameters 248 _refine_ls_number_restraints 122 _refine_ls_R_factor_all 0.0821 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1750 _refine_ls_wR_factor_gt 0.1508 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.106 _refine_ls_shift/su_mean 0.006 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 Al1 Al 1.04021(5) 0.08777(6) 0.35037(3) 0.0343(2) Uani 1 1 d . . . Li1 Li 0.8315(3) 0.0963(4) 0.3326(2) 0.0454(8) Uani 1 1 d . A . N1 N 1.03929(12) 0.09502(16) 0.22975(10) 0.0337(4) Uani 1 1 d . . . C1 C 1.14068(15) 0.08716(19) 0.19500(11) 0.0317(4) Uani 1 1 d . . . N2 N 0.84891(13) 0.10550(17) 0.21083(10) 0.0367(4) Uani 1 1 d . . . C2 C 1.20652(16) -0.0298(2) 0.21005(12) 0.0374(4) Uani 1 1 d . . . H2A H 1.1817 -0.1058 0.2406 0.045 Uiso 1 1 calc R . . C3 C 1.30795(16) -0.0374(2) 0.18121(14) 0.0445(5) Uani 1 1 d . . . H3A H 1.3528 -0.1174 0.1931 0.053 Uiso 1 1 calc R . . C4 C 1.34400(17) 0.0709(2) 0.13524(14) 0.0462(5) Uani 1 1 d . . . H4A H 1.4133 0.0654 0.1151 0.055 Uiso 1 1 calc R . . C5 C 1.27915(17) 0.1868(2) 0.11868(14) 0.0458(5) Uani 1 1 d . . . H5A H 1.3034 0.2611 0.0865 0.055 Uiso 1 1 calc R . . C6 C 1.17789(16) 0.1957(2) 0.14889(12) 0.0386(5) Uani 1 1 d . . . H6A H 1.1340 0.2768 0.1379 0.046 Uiso 1 1 calc R . . C7 C 0.94360(15) 0.09936(18) 0.17508(12) 0.0317(4) Uani 1 1 d . . . C8 C 0.93892(17) 0.0944(2) 0.08601(12) 0.0368(4) Uani 1 1 d . . . H8A H 1.0047 0.0896 0.0608 0.044 Uiso 1 1 calc R . . C9 C 0.83880(18) 0.0967(2) 0.03652(13) 0.0430(5) Uani 1 1 d . . . H9A H 0.8353 0.0927 -0.0232 0.052 Uiso 1 1 calc R . . C10 C 0.74232(18) 0.1047(2) 0.07323(14) 0.0487(6) Uani 1 1 d . . . H10A H 0.6723 0.1073 0.0399 0.058 Uiso 1 1 calc R . . C11 C 0.75285(17) 0.1088(2) 0.15944(14) 0.0436(5) Uani 1 1 d . . . H11A H 0.6874 0.1143 0.1850 0.052 Uiso 1 1 calc R . . C12 C 0.95888(16) 0.2564(2) 0.38625(13) 0.0443(5) Uani 1 1 d . . . H12A H 1.0101 0.3163 0.4221 0.066 Uiso 1 1 calc R . . H12B H 0.9000 0.2261 0.4179 0.066 Uiso 1 1 calc R . . H12C H 0.9272 0.3084 0.3361 0.066 Uiso 1 1 calc R . . C13 C 0.95711(18) -0.0854(2) 0.37491(14) 0.0453(5) Uani 1 1 d . . . H13A H 0.9817 -0.1637 0.3428 0.068 Uiso 1 1 calc R . . H13B H 0.8783 -0.0704 0.3584 0.068 Uiso 1 1 calc R . . H13C H 0.9710 -0.1063 0.4354 0.068 Uiso 1 1 calc R . . C14 C 1.19314(17) 0.0878(2) 0.40643(13) 0.0448(5) Uani 1 1 d . . . H14A H 1.2293 0.0010 0.3933 0.067 Uiso 1 1 calc R . . H14B H 1.1935 0.0954 0.4676 0.067 Uiso 1 1 calc R . . H14C H 1.2326 0.1671 0.3862 0.067 Uiso 1 1 calc R . . O1 O 0.68883(12) 0.10526(14) 0.36224(11) 0.0490(4) Uani 1 1 d D . . C15 C 0.6164(10) -0.0073(12) 0.3767(18) 0.057(4) Uani 0.484(19) 1 d PDU A 1 H15A H 0.6011 -0.0657 0.3254 0.069 Uiso 0.484(19) 1 calc PR A 1 H15B H 0.6502 -0.0664 0.4238 0.069 Uiso 0.484(19) 1 calc PR A 1 C16 C 0.5172(9) 0.0546(14) 0.3971(12) 0.104(4) Uani 0.484(19) 1 d PDU A 1 H16A H 0.4562 0.0341 0.3519 0.124 Uiso 0.484(19) 1 calc PR A 1 H16B H 0.4984 0.0146 0.4504 0.124 Uiso 0.484(19) 1 calc PR A 1 C17 C 0.5303(9) 0.1957(13) 0.4055(11) 0.082(3) Uani 0.484(19) 1 d PDU A 1 H17A H 0.5233 0.2244 0.4641 0.099 Uiso 0.484(19) 1 calc PR A 1 H17B H 0.4732 0.2447 0.3668 0.099 Uiso 0.484(19) 1 calc PR A 1 C18 C 0.6376(9) 0.2301(10) 0.3853(12) 0.063(4) Uani 0.484(19) 1 d PDU A 1 H18A H 0.6315 0.2972 0.3379 0.076 Uiso 0.484(19) 1 calc PR A 1 H18B H 0.6821 0.2732 0.4347 0.076 Uiso 0.484(19) 1 calc PR A 1 C15' C 0.6093(10) -0.0049(10) 0.3612(18) 0.068(5) Uani 0.516(19) 1 d PDU A 2 H15C H 0.6095 -0.0630 0.3100 0.081 Uiso 0.516(19) 1 calc PR A 2 H15D H 0.6263 -0.0650 0.4115 0.081 Uiso 0.516(19) 1 calc PR A 2 C16' C 0.5050(8) 0.0602(12) 0.3613(9) 0.093(4) Uani 0.516(19) 1 d PDU A 2 H16C H 0.4544 0.0294 0.3113 0.112 Uiso 0.516(19) 1 calc PR A 2 H16D H 0.4731 0.0325 0.4125 0.112 Uiso 0.516(19) 1 calc PR A 2 C17' C 0.5169(7) 0.2043(11) 0.3595(10) 0.075(3) Uani 0.516(19) 1 d PDU A 2 H17C H 0.4855 0.2468 0.4075 0.090 Uiso 0.516(19) 1 calc PR A 2 H17D H 0.4773 0.2422 0.3065 0.090 Uiso 0.516(19) 1 calc PR A 2 C18' C 0.6313(9) 0.2368(10) 0.3651(12) 0.063(3) Uani 0.516(19) 1 d PDU A 2 H18C H 0.6562 0.2862 0.4185 0.076 Uiso 0.516(19) 1 calc PR A 2 H18D H 0.6454 0.2968 0.3173 0.076 Uiso 0.516(19) 1 calc PR A 2 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 Al1 0.0287(3) 0.0412(4) 0.0335(3) -0.0011(2) 0.0059(2) -0.0010(2) Li1 0.0333(17) 0.057(2) 0.0480(19) -0.0030(17) 0.0125(15) 0.0041(16) N1 0.0259(8) 0.0410(9) 0.0346(8) -0.0009(7) 0.0057(6) 0.0016(7) C1 0.0266(9) 0.0371(10) 0.0316(9) -0.0046(8) 0.0040(7) -0.0008(7) N2 0.0283(8) 0.0407(10) 0.0412(9) 0.0002(7) 0.0048(7) 0.0039(7) C2 0.0358(10) 0.0377(11) 0.0390(10) 0.0000(8) 0.0065(8) 0.0021(9) C3 0.0334(10) 0.0470(12) 0.0533(12) -0.0051(10) 0.0065(9) 0.0070(9) C4 0.0297(10) 0.0549(13) 0.0559(13) -0.0130(11) 0.0123(9) -0.0043(9) C5 0.0423(11) 0.0431(12) 0.0540(13) -0.0040(10) 0.0142(10) -0.0106(10) C6 0.0363(10) 0.0351(10) 0.0453(11) -0.0024(9) 0.0086(8) -0.0005(9) C7 0.0298(9) 0.0292(10) 0.0361(9) 0.0003(8) 0.0046(8) 0.0031(7) C8 0.0347(10) 0.0375(11) 0.0385(10) 0.0014(8) 0.0058(8) 0.0031(8) C9 0.0430(12) 0.0472(13) 0.0373(10) 0.0014(9) -0.0002(9) 0.0026(9) C10 0.0319(11) 0.0599(15) 0.0516(13) 0.0022(11) -0.0048(9) 0.0039(10) C11 0.0283(10) 0.0504(13) 0.0518(12) 0.0008(10) 0.0041(9) 0.0055(9) C12 0.0387(11) 0.0467(12) 0.0487(12) -0.0067(10) 0.0105(9) -0.0023(9) C13 0.0405(11) 0.0472(13) 0.0492(12) 0.0074(10) 0.0090(10) 0.0005(9) C14 0.0382(11) 0.0537(13) 0.0413(11) -0.0066(10) 0.0006(9) 0.0027(9) O1 0.0365(8) 0.0414(9) 0.0730(10) -0.0018(7) 0.0225(8) 0.0010(6) C15 0.035(5) 0.057(7) 0.079(7) 0.013(5) 0.006(4) -0.005(4) C16 0.053(6) 0.123(8) 0.146(10) 0.015(7) 0.053(6) -0.021(6) C17 0.045(4) 0.087(6) 0.121(8) -0.040(7) 0.033(5) 0.008(4) C18 0.044(4) 0.059(6) 0.090(9) -0.029(6) 0.016(4) -0.004(4) C15' 0.064(8) 0.044(6) 0.098(10) -0.011(5) 0.017(6) -0.019(5) C16' 0.039(4) 0.096(6) 0.133(9) -0.008(6) -0.027(5) -0.003(4) C17' 0.042(3) 0.067(4) 0.113(7) -0.008(5) 0.005(5) 0.015(3) C18' 0.074(6) 0.045(5) 0.076(7) 0.011(4) 0.026(4) 0.025(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 N1 1.9273(16) . ? Al1 C14 1.971(2) . ? Al1 C13 2.017(2) . ? Al1 C12 2.025(2) . ? Al1 Li1 2.542(4) . ? Li1 O1 1.875(4) . ? Li1 N2 1.987(4) . ? N1 C7 1.369(2) . ? N1 C1 1.430(2) . ? C1 C2 1.387(3) . ? C1 C6 1.389(3) . ? N2 C11 1.346(3) . ? N2 C7 1.362(2) . ? C2 C3 1.385(3) . ? C3 C4 1.380(3) . ? C4 C5 1.374(3) . ? C5 C6 1.394(3) . ? C7 C8 1.418(3) . ? C8 C9 1.372(3) . ? C9 C10 1.391(3) . ? C10 C11 1.367(3) . ? O1 C18 1.424(10) . ? O1 C15 1.437(10) . ? O1 C15' 1.439(9) . ? O1 C18' 1.451(9) . ? C15 C16 1.431(10) . ? C16 C17 1.370(11) . ? C17 C18 1.436(10) . ? C15' C16' 1.425(10) . ? C16' C17' 1.393(10) . ? C17' C18' 1.429(10) . ? 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 Al1 C14 109.56(8) . . ? N1 Al1 C13 106.72(8) . . ? C14 Al1 C13 112.81(10) . . ? N1 Al1 C12 108.42(8) . . ? C14 Al1 C12 110.28(9) . . ? C13 Al1 C12 108.91(9) . . ? N1 Al1 Li1 90.78(10) . . ? C14 Al1 Li1 159.50(11) . . ? C13 Al1 Li1 61.32(11) . . ? C12 Al1 Li1 58.57(10) . . ? O1 Li1 N2 118.0(2) . . ? O1 Li1 Al1 159.1(2) . . ? N2 Li1 Al1 82.77(12) . . ? C7 N1 C1 118.11(14) . . ? C7 N1 Al1 122.07(12) . . ? C1 N1 Al1 119.70(12) . . ? C2 C1 C6 118.42(17) . . ? C2 C1 N1 119.52(16) . . ? C6 C1 N1 122.02(17) . . ? C11 N2 C7 118.21(16) . . ? C11 N2 Li1 113.58(17) . . ? C7 N2 Li1 128.05(16) . . ? C3 C2 C1 120.91(19) . . ? C4 C3 C2 120.2(2) . . ? C5 C4 C3 119.70(19) . . ? C4 C5 C6 120.2(2) . . ? C1 C6 C5 120.54(19) . . ? N2 C7 N1 116.20(16) . . ? N2 C7 C8 119.89(17) . . ? N1 C7 C8 123.90(17) . . ? C9 C8 C7 119.57(19) . . ? C8 C9 C10 120.37(19) . . ? C11 C10 C9 116.97(19) . . ? N2 C11 C10 124.99(19) . . ? C18 O1 C15 106.8(7) . . ? C18 O1 C15' 107.5(7) . . ? C15 O1 C15' 10(2) . . ? C18 O1 C18' 13.0(14) . . ? C15 O1 C18' 109.6(7) . . ? C15' O1 C18' 108.0(6) . . ? C18 O1 Li1 124.2(4) . . ? C15 O1 Li1 128.6(5) . . ? C15' O1 Li1 128.2(6) . . ? C18' O1 Li1 121.5(5) . . ? C16 C15 O1 106.7(8) . . ? C17 C16 C15 110.0(8) . . ? C16 C17 C18 107.7(7) . . ? O1 C18 C17 108.3(7) . . ? C16' C15' O1 106.6(7) . . ? C17' C16' C15' 109.9(8) . . ? C16' C17' C18' 108.7(7) . . ? C17' C18' O1 106.7(7) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.315 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.102 # Attachment 'compound6.CIF' data_s92 _database_code_depnum_ccdc_archive 'CCDC 288591' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H139 Al2 Li9 N12' _chemical_formula_weight 1457.51 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.584(7) _cell_length_b 18.681(4) _cell_length_c 16.545(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.96(3) _cell_angle_gamma 90.00 _cell_volume 9683(3) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 7496 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 17.38 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.000 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3168 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.951 _exptl_absorpt_correction_T_max 0.993 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Kappa CCD' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10100 _diffrn_reflns_av_R_equivalents 0.0840 _diffrn_reflns_av_sigmaI/netI 0.0767 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 17.43 _reflns_number_total 3000 _reflns_number_gt 2175 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1418P)^2^+10.7387P] 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 SHELXL _refine_ls_extinction_coef 0.0022(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3000 _refine_ls_number_parameters 502 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1082 _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.2195 _refine_ls_wR_factor_gt 0.1950 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 H01 H 0.2500 -0.2500 1.0000 0.06(3) Uiso 1 2 d S . . Al1 Al 0.44020(7) -0.72836(12) 1.10180(14) 0.0567(9) Uani 1 1 d . . . N1 N 0.29984(18) -0.1454(4) 1.1270(4) 0.0397(16) Uani 1 1 d . . . N2 N 0.26966(19) -0.0813(3) 1.0044(4) 0.0436(16) Uani 1 1 d . . . N3 N 0.30963(19) -0.3340(4) 0.9263(3) 0.0380(16) Uani 1 1 d . . . N4 N 0.34106(18) -0.2222(4) 0.9629(3) 0.0425(17) Uani 1 1 d . . . N5 N 0.2584(2) -0.3005(3) 1.1758(4) 0.0387(16) Uani 1 1 d . . . N6 N 0.3233(2) -0.3259(3) 1.1465(4) 0.0428(16) Uani 1 1 d . . . Li1 Li 0.2867(4) -0.3621(7) 1.0313(7) 0.057(4) Uani 1 1 d . . . Li2 Li 0.3223(4) -0.2367(6) 1.0739(8) 0.063(4) Uani 1 1 d . . . Li3 Li 0.2487(4) -0.2123(6) 1.1020(7) 0.045(3) Uani 1 1 d . . . Li4 Li 0.2854(4) -0.1643(6) 0.9366(7) 0.062(4) Uani 1 1 d . . . Li5 Li 0.5000 -0.7324(10) 1.2500 0.066(5) Uani 1 2 d S . . C1 C 0.3249(3) -0.1471(5) 1.2069(6) 0.053(2) Uani 1 1 d . . . H1 H 0.3278 -0.1912 1.2340 0.063 Uiso 1 1 calc R . . C2 C 0.3464(3) -0.0916(6) 1.2518(5) 0.059(2) Uani 1 1 d . . . H2 H 0.3646 -0.0974 1.3057 0.070 Uiso 1 1 calc R . . C3 C 0.3396(3) -0.0268(5) 1.2126(6) 0.063(2) Uani 1 1 d . . . H3 H 0.3528 0.0136 1.2412 0.075 Uiso 1 1 calc R . . C4 C 0.3142(3) -0.0196(4) 1.1330(6) 0.055(2) Uani 1 1 d . . . H4 H 0.3101 0.0255 1.1083 0.067 Uiso 1 1 calc R . . C5 C 0.2938(3) -0.0799(5) 1.0867(6) 0.047(2) Uani 1 1 d . . . C6 C 0.2670(2) -0.0102(4) 0.9633(5) 0.047(2) Uani 1 1 d . . . H6 H 0.2951 0.0128 0.9822 0.057 Uiso 1 1 calc R . . C7 C 0.2345(2) 0.0388(4) 0.9843(5) 0.060(2) Uani 1 1 d . . . H7A H 0.2415 0.0453 1.0448 0.072 Uiso 1 1 calc R . . H7B H 0.2065 0.0167 0.9662 0.072 Uiso 1 1 calc R . . C8 C 0.2330(3) 0.1124(4) 0.9417(6) 0.079(3) Uani 1 1 d . . . H8A H 0.2116 0.1423 0.9556 0.095 Uiso 1 1 calc R . . H8B H 0.2605 0.1360 0.9619 0.095 Uiso 1 1 calc R . . C9 C 0.2224(3) 0.1026(4) 0.8472(5) 0.076(3) Uani 1 1 d . . . H9A H 0.1938 0.0830 0.8268 0.092 Uiso 1 1 calc R . . H9B H 0.2227 0.1489 0.8207 0.092 Uiso 1 1 calc R . . C10 C 0.2534(3) 0.0538(4) 0.8230(5) 0.065(2) Uani 1 1 d . . . H10A H 0.2815 0.0757 0.8383 0.079 Uiso 1 1 calc R . . H10B H 0.2448 0.0470 0.7625 0.079 Uiso 1 1 calc R . . C11 C 0.2557(2) -0.0193(4) 0.8666(4) 0.052(2) Uani 1 1 d . . . H11A H 0.2772 -0.0487 0.8522 0.062 Uiso 1 1 calc R . . H11B H 0.2285 -0.0435 0.8469 0.062 Uiso 1 1 calc R . . C12 C 0.3118(3) -0.4007(5) 0.8977(4) 0.052(2) Uani 1 1 d . . . H12 H 0.2886 -0.4306 0.8942 0.062 Uiso 1 1 calc R . . C13 C 0.3458(3) -0.4289(5) 0.8731(5) 0.061(2) Uani 1 1 d . . . H13 H 0.3463 -0.4764 0.8567 0.073 Uiso 1 1 calc R . . C14 C 0.3791(3) -0.3824(6) 0.8741(5) 0.059(2) Uani 1 1 d . . . H14 H 0.4021 -0.3983 0.8559 0.071 Uiso 1 1 calc R . . C15 C 0.3786(3) -0.3140(5) 0.9012(5) 0.053(2) Uani 1 1 d . . . H15 H 0.4012 -0.2837 0.9011 0.063 Uiso 1 1 calc R . . C16 C 0.3438(3) -0.2877(5) 0.9302(4) 0.045(2) Uani 1 1 d . . . C17 C 0.3780(2) -0.1754(4) 0.9668(5) 0.047(2) Uani 1 1 d . . . H17 H 0.4040 -0.2044 0.9845 0.056 Uiso 1 1 calc R . . C18 C 0.3769(2) -0.1404(4) 0.8847(5) 0.060(2) Uani 1 1 d . . . H18A H 0.3508 -0.1130 0.8657 0.072 Uiso 1 1 calc R . . H18B H 0.3765 -0.1773 0.8432 0.072 Uiso 1 1 calc R . . C19 C 0.4144(3) -0.0916(4) 0.8900(5) 0.066(2) Uani 1 1 d . . . H19A H 0.4405 -0.1194 0.9044 0.080 Uiso 1 1 calc R . . H19B H 0.4115 -0.0696 0.8356 0.080 Uiso 1 1 calc R . . C20 C 0.4170(3) -0.0342(5) 0.9549(6) 0.081(3) Uani 1 1 d . . . H20A H 0.4419 -0.0047 0.9588 0.097 Uiso 1 1 calc R . . H20B H 0.3919 -0.0039 0.9380 0.097 Uiso 1 1 calc R . . C21 C 0.4197(3) -0.0666(4) 1.0391(6) 0.074(3) Uani 1 1 d . . . H21A H 0.4204 -0.0290 1.0798 0.089 Uiso 1 1 calc R . . H21B H 0.4457 -0.0944 1.0580 0.089 Uiso 1 1 calc R . . C22 C 0.3805(2) -0.1156(4) 1.0326(5) 0.061(2) Uani 1 1 d . . . H22A H 0.3825 -0.1369 1.0870 0.074 Uiso 1 1 calc R . . H22B H 0.3546 -0.0871 1.0167 0.074 Uiso 1 1 calc R . . C23 C 0.2345(3) -0.2987(4) 1.2310(6) 0.050(2) Uani 1 1 d . . . H23 H 0.2069 -0.2808 1.2117 0.060 Uiso 1 1 calc R . . C24 C 0.2478(3) -0.3212(4) 1.3135(6) 0.059(2) Uani 1 1 d . . . H24 H 0.2304 -0.3175 1.3495 0.071 Uiso 1 1 calc R . . C25 C 0.2887(4) -0.3497(4) 1.3397(5) 0.064(2) Uani 1 1 d . . . H25 H 0.2989 -0.3671 1.3942 0.077 Uiso 1 1 calc R . . C26 C 0.3145(3) -0.3526(4) 1.2867(6) 0.052(2) Uani 1 1 d . . . H26 H 0.3419 -0.3715 1.3058 0.062 Uiso 1 1 calc R . . C27 C 0.2997(3) -0.3271(4) 1.2025(6) 0.042(2) Uani 1 1 d . . . C28 C 0.3675(3) -0.3526(4) 1.1783(4) 0.049(2) Uani 1 1 d . . . H28 H 0.3774 -0.3403 1.2381 0.058 Uiso 1 1 calc R . . C29 C 0.3971(3) -0.3163(5) 1.1350(6) 0.083(3) Uani 1 1 d . . . H29A H 0.3973 -0.2652 1.1454 0.100 Uiso 1 1 calc R . . H29B H 0.3865 -0.3238 1.0748 0.100 Uiso 1 1 calc R . . C30 C 0.4436(3) -0.3456(6) 1.1663(6) 0.093(3) Uani 1 1 d . . . H30A H 0.4613 -0.3226 1.1353 0.111 Uiso 1 1 calc R . . H30B H 0.4553 -0.3341 1.2254 0.111 Uiso 1 1 calc R . . C31 C 0.4448(3) -0.4228(7) 1.1550(6) 0.104(4) Uani 1 1 d . . . H31A H 0.4739 -0.4400 1.1756 0.125 Uiso 1 1 calc R . . H31B H 0.4345 -0.4345 1.0958 0.125 Uiso 1 1 calc R . . C32 C 0.4169(3) -0.4586(5) 1.2032(7) 0.105(3) Uani 1 1 d . . . H32A H 0.4279 -0.4481 1.2626 0.126 Uiso 1 1 calc R . . H32B H 0.4176 -0.5101 1.1960 0.126 Uiso 1 1 calc R . . C33 C 0.3701(3) -0.4319(5) 1.1716(6) 0.083(3) Uani 1 1 d . . . H33A H 0.3583 -0.4461 1.1135 0.099 Uiso 1 1 calc R . . H33B H 0.3532 -0.4541 1.2046 0.099 Uiso 1 1 calc R . . C34 C 0.3901(3) -0.7965(5) 1.0734(5) 0.070(2) Uani 1 1 d . . . C35 C 0.3976(5) -0.8524(7) 1.1403(10) 0.197(7) Uani 1 1 d . . . H35A H 0.3771 -0.8902 1.1228 0.295 Uiso 1 1 calc R . . H35B H 0.3946 -0.8315 1.1914 0.295 Uiso 1 1 calc R . . H35C H 0.4259 -0.8714 1.1497 0.295 Uiso 1 1 calc R . . C36 C 0.3846(4) -0.8336(6) 0.9888(8) 0.153(5) Uani 1 1 d . . . H36A H 0.3756 -0.7992 0.9443 0.229 Uiso 1 1 calc R . . H36B H 0.3634 -0.8705 0.9819 0.229 Uiso 1 1 calc R . . H36C H 0.4112 -0.8544 0.9869 0.229 Uiso 1 1 calc R . . C37 C 0.3484(3) -0.7579(6) 1.0689(8) 0.137(4) Uani 1 1 d . . . H37A H 0.3508 -0.7330 1.1208 0.205 Uiso 1 1 calc R . . H37B H 0.3256 -0.7921 1.0596 0.205 Uiso 1 1 calc R . . H37C H 0.3425 -0.7241 1.0234 0.205 Uiso 1 1 calc R . . C38 C 0.4434(3) -0.6538(6) 1.0144(6) 0.093(3) Uani 1 1 d . . . C39 C 0.4485(5) -0.6886(7) 0.9345(7) 0.165(5) Uani 1 1 d . . . H39A H 0.4225 -0.7125 0.9060 0.247 Uiso 1 1 calc R . . H39B H 0.4714 -0.7227 0.9488 0.247 Uiso 1 1 calc R . . H39C H 0.4549 -0.6525 0.8985 0.247 Uiso 1 1 calc R . . C40 C 0.4060(4) -0.6042(6) 0.9911(7) 0.139(5) Uani 1 1 d . . . H40A H 0.4126 -0.5640 0.9608 0.209 Uiso 1 1 calc R . . H40B H 0.3996 -0.5876 1.0412 0.209 Uiso 1 1 calc R . . H40C H 0.3817 -0.6291 0.9564 0.209 Uiso 1 1 calc R . . C41 C 0.4829(4) -0.6058(7) 1.0525(8) 0.157(5) Uani 1 1 d . . . H41A H 0.5084 -0.6337 1.0608 0.236 Uiso 1 1 calc R . . H41B H 0.4812 -0.5870 1.1055 0.236 Uiso 1 1 calc R . . H41C H 0.4834 -0.5670 1.0147 0.236 Uiso 1 1 calc R . . C42 C 0.4373(3) -0.6743(4) 1.2061(5) 0.083(3) Uani 1 1 d . . . H42A H 0.4629 -0.6469 1.2270 0.125 Uiso 1 1 calc R . . H42B H 0.4345 -0.7077 1.2484 0.125 Uiso 1 1 calc R . . H42C H 0.4131 -0.6428 1.1925 0.125 Uiso 1 1 calc R . . C43 C 0.4940(3) -0.7881(5) 1.1260(5) 0.090(3) Uani 1 1 d . . . H43A H 0.5184 -0.7571 1.1356 0.136 Uiso 1 1 calc R . . H43B H 0.4930 -0.8186 1.0788 0.136 Uiso 1 1 calc R . . H43C H 0.4961 -0.8169 1.1751 0.136 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 Al1 0.0538(17) 0.0640(17) 0.0509(16) -0.0023(12) 0.0122(12) 0.0046(12) N1 0.037(4) 0.051(6) 0.028(5) -0.006(4) 0.005(4) 0.002(3) N2 0.056(4) 0.040(5) 0.035(5) 0.006(4) 0.013(4) 0.002(3) N3 0.048(5) 0.029(4) 0.038(4) -0.008(3) 0.013(3) 0.004(4) N4 0.046(5) 0.035(4) 0.047(4) 0.000(3) 0.014(3) -0.003(4) N5 0.030(5) 0.048(4) 0.040(4) 0.002(3) 0.013(4) 0.006(3) N6 0.040(5) 0.052(4) 0.038(4) 0.004(3) 0.015(4) 0.007(3) Li1 0.034(8) 0.088(10) 0.051(8) 0.007(7) 0.015(6) -0.008(7) Li2 0.083(10) 0.050(8) 0.064(9) 0.002(7) 0.034(7) 0.003(7) Li3 0.048(8) 0.052(8) 0.039(7) -0.009(6) 0.018(6) -0.005(6) Li4 0.072(10) 0.048(8) 0.054(8) 0.003(7) 0.000(7) 0.017(7) Li5 0.090(15) 0.070(13) 0.041(11) 0.000 0.022(10) 0.000 C1 0.057(6) 0.052(7) 0.047(7) 0.001(6) 0.010(5) -0.004(5) C2 0.070(6) 0.060(7) 0.039(5) 0.000(7) 0.002(5) -0.011(6) C3 0.075(7) 0.069(9) 0.036(7) -0.019(6) 0.003(6) -0.015(5) C4 0.069(6) 0.041(6) 0.055(7) -0.009(5) 0.013(5) -0.012(5) C5 0.046(6) 0.045(7) 0.055(8) 0.002(7) 0.022(5) 0.008(5) C6 0.038(5) 0.051(6) 0.053(6) -0.004(5) 0.013(4) -0.005(4) C7 0.073(6) 0.050(6) 0.061(5) 0.005(5) 0.028(5) 0.018(5) C8 0.113(8) 0.050(6) 0.073(8) 0.009(5) 0.024(5) 0.023(5) C9 0.105(8) 0.053(6) 0.068(8) 0.026(5) 0.018(6) 0.013(5) C10 0.081(7) 0.055(6) 0.059(6) 0.014(5) 0.018(5) 0.002(5) C11 0.072(6) 0.050(6) 0.036(6) 0.001(4) 0.019(4) -0.002(4) C12 0.050(7) 0.061(8) 0.044(5) 0.000(5) 0.013(5) 0.001(5) C13 0.060(6) 0.060(6) 0.070(6) -0.016(5) 0.029(5) 0.004(7) C14 0.059(7) 0.066(7) 0.063(6) -0.002(5) 0.033(5) 0.012(6) C15 0.045(6) 0.058(8) 0.061(6) -0.007(5) 0.024(5) 0.009(5) C16 0.046(7) 0.049(7) 0.036(5) 0.010(5) 0.004(5) 0.000(7) C17 0.048(6) 0.035(5) 0.060(6) 0.003(5) 0.017(4) 0.003(5) C18 0.060(6) 0.057(5) 0.063(6) 0.014(5) 0.016(4) -0.003(5) C19 0.068(7) 0.066(6) 0.073(6) 0.013(5) 0.031(5) -0.003(5) C20 0.087(7) 0.062(6) 0.108(8) 0.011(7) 0.053(6) -0.013(5) C21 0.067(6) 0.069(6) 0.088(8) -0.022(5) 0.023(5) -0.030(5) C22 0.056(6) 0.056(5) 0.074(6) -0.001(5) 0.020(4) -0.003(5) C23 0.055(6) 0.048(5) 0.050(7) -0.006(5) 0.017(6) 0.002(4) C24 0.070(8) 0.077(6) 0.035(7) 0.013(5) 0.021(5) 0.012(5) C25 0.070(8) 0.079(6) 0.040(6) 0.014(5) 0.008(7) -0.002(6) C26 0.049(6) 0.067(6) 0.039(6) 0.009(5) 0.010(6) -0.001(4) C27 0.055(8) 0.034(5) 0.034(7) 0.001(4) 0.008(6) -0.006(4) C28 0.055(7) 0.053(6) 0.040(5) 0.003(4) 0.017(5) 0.019(5) C29 0.050(7) 0.113(7) 0.083(7) 0.025(6) 0.012(5) 0.009(6) C30 0.037(7) 0.141(10) 0.094(7) 0.025(7) 0.008(5) 0.005(6) C31 0.092(9) 0.131(11) 0.092(8) -0.031(7) 0.029(7) 0.045(8) C32 0.089(9) 0.072(7) 0.142(10) -0.024(7) 0.010(8) 0.020(6) C33 0.051(7) 0.094(9) 0.093(7) -0.008(6) 0.001(5) 0.014(5) C34 0.067(7) 0.072(6) 0.067(6) 0.007(6) 0.015(5) 0.003(5) C35 0.196(15) 0.146(12) 0.225(16) 0.060(12) 0.019(12) -0.095(10) C36 0.128(10) 0.162(11) 0.163(12) -0.091(10) 0.031(8) -0.059(8) C37 0.063(8) 0.156(10) 0.188(13) -0.044(9) 0.027(7) -0.014(7) C38 0.088(8) 0.106(8) 0.080(8) 0.012(6) 0.014(6) -0.025(7) C39 0.216(15) 0.204(14) 0.086(9) 0.013(9) 0.061(9) -0.015(11) C40 0.145(11) 0.102(8) 0.132(10) 0.048(7) -0.028(8) 0.015(8) C41 0.144(11) 0.172(12) 0.138(10) 0.077(9) 0.009(9) -0.054(10) C42 0.075(6) 0.085(6) 0.076(6) -0.006(5) -0.001(5) 0.002(5) C43 0.073(6) 0.118(8) 0.072(6) -0.032(5) 0.007(5) 0.017(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 C34 2.021(9) . ? Al1 C43 2.023(8) . ? Al1 C42 2.024(8) . ? Al1 C38 2.031(10) . ? Al1 Li5 2.681(3) . ? N1 C1 1.349(9) . ? N1 C5 1.381(9) . ? N1 Li3 2.033(12) . ? N1 Li2 2.139(13) . ? N2 C5 1.374(9) . ? N2 C6 1.484(8) . ? N2 Li1 2.060(13) 7_547 ? N2 Li4 2.060(13) . ? N3 C12 1.341(9) . ? N3 C16 1.396(9) . ? N3 Li3 2.022(13) 7_547 ? N3 Li1 2.137(13) . ? N4 C16 1.352(9) . ? N4 C17 1.475(8) . ? N4 Li4 2.053(13) . ? N4 Li2 2.105(13) . ? N5 C23 1.355(9) . ? N5 C27 1.386(9) . ? N5 Li3 2.024(13) . ? N5 Li4 2.113(13) 7_547 ? N6 C27 1.357(9) . ? N6 C28 1.477(8) . ? N6 Li2 2.050(14) . ? N6 Li1 2.065(13) . ? Li1 N2 2.060(13) 7_547 ? Li1 Li3 2.594(16) 7_547 ? Li1 Li4 2.594(17) 7_547 ? Li1 Li2 2.623(17) . ? Li1 C12 2.660(15) . ? Li1 Li3 3.395(17) . ? Li2 Li3 2.608(16) . ? Li2 Li4 2.633(17) . ? Li2 C1 2.748(16) . ? Li2 Li3 3.320(17) 7_547 ? Li3 N3 2.022(13) 7_547 ? Li3 Li4 2.561(16) 7_547 ? Li3 Li1 2.594(16) 7_547 ? Li3 Li2 3.320(17) 7_547 ? Li3 Li4 3.395(17) . ? Li4 N5 2.113(13) 7_547 ? Li4 Li3 2.561(16) 7_547 ? Li4 Li1 2.594(17) 7_547 ? Li4 C23 2.756(16) 7_547 ? Li5 C42 2.250(12) 2_657 ? Li5 C43 2.260(11) 2_657 ? Li5 Al1 2.681(3) 2_657 ? C1 C2 1.353(10) . ? C2 C3 1.363(10) . ? C3 C4 1.355(10) . ? C4 C5 1.421(10) . ? C6 C7 1.512(9) . ? C6 C11 1.549(9) . ? C7 C8 1.540(10) . ? C8 C9 1.516(11) . ? C9 C10 1.496(10) . ? C10 C11 1.537(9) . ? C12 C13 1.384(10) . ? C13 C14 1.386(10) . ? C14 C15 1.355(10) . ? C15 C16 1.435(10) . ? C17 C18 1.499(9) . ? C17 C22 1.547(9) . ? C18 C19 1.507(10) . ? C19 C20 1.504(10) . ? C20 C21 1.499(11) . ? C21 C22 1.550(10) . ? C23 C24 1.379(9) . ? C23 Li4 2.756(16) 7_547 ? C24 C25 1.390(10) . ? C25 C26 1.372(10) . ? C26 C27 1.425(10) . ? C28 C33 1.490(10) . ? C28 C29 1.511(10) . ? C29 C30 1.561(11) . ? C30 C31 1.455(12) . ? C31 C32 1.519(13) . ? C32 C33 1.552(11) . ? C34 C35 1.492(14) . ? C34 C37 1.522(12) . ? C34 C36 1.529(13) . ? C38 C40 1.496(13) . ? C38 C39 1.522(14) . ? C38 C41 1.552(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C34 Al1 C43 107.4(4) . . ? C34 Al1 C42 106.7(4) . . ? C43 Al1 C42 110.3(3) . . ? C34 Al1 C38 117.6(4) . . ? C43 Al1 C38 107.9(4) . . ? C42 Al1 C38 106.8(4) . . ? C34 Al1 Li5 122.1(4) . . ? C43 Al1 Li5 55.3(3) . . ? C42 Al1 Li5 55.0(3) . . ? C38 Al1 Li5 120.3(4) . . ? C1 N1 C5 117.5(7) . . ? C1 N1 Li3 115.3(7) . . ? C5 N1 Li3 116.5(6) . . ? C1 N1 Li2 101.5(6) . . ? C5 N1 Li2 121.8(6) . . ? Li3 N1 Li2 77.3(5) . . ? C5 N2 C6 112.5(6) . . ? C5 N2 Li1 121.1(6) . 7_547 ? C6 N2 Li1 113.1(6) . 7_547 ? C5 N2 Li4 113.2(6) . . ? C6 N2 Li4 114.6(6) . . ? Li1 N2 Li4 78.0(5) 7_547 . ? C12 N3 C16 118.2(6) . . ? C12 N3 Li3 117.0(6) . 7_547 ? C16 N3 Li3 115.5(6) . 7_547 ? C12 N3 Li1 97.1(6) . . ? C16 N3 Li1 124.5(6) . . ? Li3 N3 Li1 77.1(5) 7_547 . ? C16 N4 C17 114.3(6) . . ? C16 N4 Li4 122.9(6) . . ? C17 N4 Li4 111.2(6) . . ? C16 N4 Li2 107.4(6) . . ? C17 N4 Li2 117.9(6) . . ? Li4 N4 Li2 78.6(5) . . ? C23 N5 C27 118.8(6) . . ? C23 N5 Li3 111.2(6) . . ? C27 N5 Li3 117.5(6) . . ? C23 N5 Li4 103.1(6) . 7_547 ? C27 N5 Li4 122.0(6) . 7_547 ? Li3 N5 Li4 76.4(5) . 7_547 ? C27 N6 C28 115.6(6) . . ? C27 N6 Li2 119.6(6) . . ? C28 N6 Li2 109.8(6) . . ? C27 N6 Li1 109.4(6) . . ? C28 N6 Li1 118.5(6) . . ? Li2 N6 Li1 79.2(5) . . ? N2 Li1 N6 132.5(6) 7_547 . ? N2 Li1 N3 112.1(6) 7_547 . ? N6 Li1 N3 115.4(6) . . ? N2 Li1 Li3 83.0(5) 7_547 7_547 ? N6 Li1 Li3 128.2(6) . 7_547 ? N3 Li1 Li3 49.5(4) . 7_547 ? N2 Li1 Li4 51.0(4) 7_547 7_547 ? N6 Li1 Li4 94.3(6) . 7_547 ? N3 Li1 Li4 131.2(6) . 7_547 ? Li3 Li1 Li4 81.7(5) 7_547 7_547 ? N2 Li1 Li2 146.0(7) 7_547 . ? N6 Li1 Li2 50.1(4) . . ? N3 Li1 Li2 76.8(5) . . ? Li3 Li1 Li2 79.0(5) 7_547 . ? Li4 Li1 Li2 97.7(6) 7_547 . ? N2 Li1 C12 94.4(5) 7_547 . ? N6 Li1 C12 128.6(6) . . ? N3 Li1 C12 30.0(3) . . ? Li3 Li1 C12 66.8(4) 7_547 . ? Li4 Li1 C12 136.5(6) 7_547 . ? Li2 Li1 C12 104.5(5) . . ? N2 Li1 Li3 98.1(5) 7_547 . ? N6 Li1 Li3 65.5(4) . . ? N3 Li1 Li3 108.7(5) . . ? Li3 Li1 Li3 74.5(4) 7_547 . ? Li4 Li1 Li3 48.4(4) 7_547 . ? Li2 Li1 Li3 49.3(4) . . ? C12 Li1 Li3 137.3(5) . . ? N6 Li2 N4 130.9(7) . . ? N6 Li2 N1 111.0(6) . . ? N4 Li2 N1 118.0(6) . . ? N6 Li2 Li3 84.5(5) . . ? N4 Li2 Li3 129.4(6) . . ? N1 Li2 Li3 49.5(4) . . ? N6 Li2 Li1 50.6(4) . . ? N4 Li2 Li1 95.4(6) . . ? N1 Li2 Li1 130.2(6) . . ? Li3 Li2 Li1 80.9(5) . . ? N6 Li2 Li4 148.5(7) . . ? N4 Li2 Li4 49.8(4) . . ? N1 Li2 Li4 79.5(5) . . ? Li3 Li2 Li4 80.7(5) . . ? Li1 Li2 Li4 99.4(6) . . ? N6 Li2 C1 91.9(5) . . ? N4 Li2 C1 131.9(6) . . ? N1 Li2 C1 28.8(3) . . ? Li3 Li2 C1 65.0(4) . . ? Li1 Li2 C1 132.3(6) . . ? Li4 Li2 C1 106.5(5) . . ? N6 Li2 Li3 100.1(5) . 7_547 ? N4 Li2 Li3 64.7(4) . 7_547 ? N1 Li2 Li3 110.7(6) . 7_547 ? Li3 Li2 Li3 75.7(5) . 7_547 ? Li1 Li2 Li3 50.1(4) . 7_547 ? Li4 Li2 Li3 49.3(4) . 7_547 ? C1 Li2 Li3 137.5(5) . 7_547 ? N3 Li3 N5 118.0(6) 7_547 . ? N3 Li3 N1 116.7(6) 7_547 . ? N5 Li3 N1 113.2(6) . . ? N3 Li3 Li4 90.7(5) 7_547 7_547 ? N5 Li3 Li4 53.4(4) . 7_547 ? N1 Li3 Li4 151.5(6) . 7_547 ? N3 Li3 Li1 53.4(4) 7_547 7_547 ? N5 Li3 Li1 155.4(6) . 7_547 ? N1 Li3 Li1 89.5(5) . 7_547 ? Li4 Li3 Li1 102.1(5) 7_547 7_547 ? N3 Li3 Li2 152.4(6) 7_547 . ? N5 Li3 Li2 88.0(5) . . ? N1 Li3 Li2 53.2(4) . . ? Li4 Li3 Li2 99.0(5) 7_547 . ? Li1 Li3 Li2 99.1(5) 7_547 . ? N3 Li3 Li2 62.4(4) 7_547 7_547 ? N5 Li3 Li2 104.6(5) . 7_547 ? N1 Li3 Li2 133.6(5) . 7_547 ? Li4 Li3 Li2 51.2(4) 7_547 7_547 ? Li1 Li3 Li2 50.9(4) 7_547 7_547 ? Li2 Li3 Li2 104.3(5) . 7_547 ? N3 Li3 Li1 133.0(5) 7_547 . ? N5 Li3 Li1 61.7(4) . . ? N1 Li3 Li1 102.7(5) . . ? Li4 Li3 Li1 49.2(4) 7_547 . ? Li1 Li3 Li1 105.5(4) 7_547 . ? Li2 Li3 Li1 49.7(4) . . ? Li2 Li3 Li1 72.2(4) 7_547 . ? N3 Li3 Li4 102.6(5) 7_547 . ? N5 Li3 Li4 132.1(5) . . ? N1 Li3 Li4 63.3(4) . . ? Li4 Li3 Li4 105.2(4) 7_547 . ? Li1 Li3 Li4 49.1(4) 7_547 . ? Li2 Li3 Li4 50.0(4) . . ? Li2 Li3 Li4 71.6(4) 7_547 . ? Li1 Li3 Li4 72.4(3) . . ? N4 Li4 N2 128.2(7) . . ? N4 Li4 N5 111.6(6) . 7_547 ? N2 Li4 N5 120.3(6) . 7_547 ? N4 Li4 Li3 82.9(5) . 7_547 ? N2 Li4 Li3 131.1(7) . 7_547 ? N5 Li4 Li3 50.2(4) 7_547 7_547 ? N4 Li4 Li1 148.6(7) . 7_547 ? N2 Li4 Li1 51.0(4) . 7_547 ? N5 Li4 Li1 79.0(5) 7_547 7_547 ? Li3 Li4 Li1 82.4(5) 7_547 7_547 ? N4 Li4 Li2 51.6(4) . . ? N2 Li4 Li2 92.3(5) . . ? N5 Li4 Li2 129.6(6) 7_547 . ? Li3 Li4 Li2 79.5(5) 7_547 . ? Li1 Li4 Li2 98.4(6) 7_547 . ? N4 Li4 C23 91.8(5) . 7_547 ? N2 Li4 C23 135.4(6) . 7_547 ? N5 Li4 C23 28.6(3) 7_547 7_547 ? Li3 Li4 C23 63.8(4) 7_547 7_547 ? Li1 Li4 C23 106.2(5) 7_547 7_547 ? Li2 Li4 C23 131.6(5) . 7_547 ? N4 Li4 Li3 100.2(5) . . ? N2 Li4 Li3 64.2(4) . . ? N5 Li4 Li3 108.9(6) 7_547 . ? Li3 Li4 Li3 74.8(4) 7_547 . ? Li1 Li4 Li3 49.1(4) 7_547 . ? Li2 Li4 Li3 49.3(4) . . ? C23 Li4 Li3 135.0(5) 7_547 . ? C42 Li5 C43 94.9(3) 2_657 2_657 ? C42 Li5 Al1 130.4(5) 2_657 . ? C43 Li5 Al1 134.7(5) 2_657 . ? C42 Li5 Al1 47.5(2) 2_657 2_657 ? C43 Li5 Al1 47.4(2) 2_657 2_657 ? Al1 Li5 Al1 176.7(8) . 2_657 ? N1 C1 C2 127.1(7) . . ? N1 C1 Li2 49.7(5) . . ? C2 C1 Li2 143.5(6) . . ? C1 C2 C3 115.3(7) . . ? C4 C3 C2 121.8(7) . . ? C3 C4 C5 121.0(8) . . ? N2 C5 N1 115.4(8) . . ? N2 C5 C4 127.2(9) . . ? N1 C5 C4 117.3(8) . . ? N2 C6 C7 113.1(6) . . ? N2 C6 C11 110.0(6) . . ? C7 C6 C11 108.8(6) . . ? C6 C7 C8 111.7(6) . . ? C9 C8 C7 109.5(7) . . ? C10 C9 C8 111.7(7) . . ? C9 C10 C11 111.4(6) . . ? C10 C11 C6 110.8(6) . . ? N3 C12 C13 125.5(7) . . ? N3 C12 Li1 52.9(5) . . ? C13 C12 Li1 143.3(6) . . ? C12 C13 C14 116.4(7) . . ? C15 C14 C13 120.9(7) . . ? C14 C15 C16 121.1(7) . . ? N4 C16 N3 116.2(8) . . ? N4 C16 C15 126.1(8) . . ? N3 C16 C15 117.8(8) . . ? N4 C17 C18 113.7(6) . . ? N4 C17 C22 110.0(6) . . ? C18 C17 C22 107.8(6) . . ? C17 C18 C19 113.2(6) . . ? C20 C19 C18 111.0(6) . . ? C21 C20 C19 110.7(6) . . ? C20 C21 C22 109.7(7) . . ? C17 C22 C21 111.0(6) . . ? N5 C23 C24 125.2(7) . . ? N5 C23 Li4 48.3(5) . 7_547 ? C24 C23 Li4 147.4(6) . 7_547 ? C23 C24 C25 116.0(7) . . ? C26 C25 C24 121.3(7) . . ? C25 C26 C27 120.6(7) . . ? N6 C27 N5 117.3(7) . . ? N6 C27 C26 124.7(8) . . ? N5 C27 C26 118.0(7) . . ? N6 C28 C33 112.2(6) . . ? N6 C28 C29 111.6(6) . . ? C33 C28 C29 110.7(7) . . ? C28 C29 C30 112.0(7) . . ? C31 C30 C29 111.2(8) . . ? C30 C31 C32 109.2(7) . . ? C31 C32 C33 110.9(9) . . ? C28 C33 C32 111.4(7) . . ? C35 C34 C37 109.3(10) . . ? C35 C34 C36 108.4(9) . . ? C37 C34 C36 106.9(8) . . ? C35 C34 Al1 108.1(7) . . ? C37 C34 Al1 111.5(6) . . ? C36 C34 Al1 112.5(6) . . ? C40 C38 C39 108.5(9) . . ? C40 C38 C41 105.8(9) . . ? C39 C38 C41 108.9(10) . . ? C40 C38 Al1 114.2(7) . . ? C39 C38 Al1 111.4(8) . . ? C41 C38 Al1 107.8(7) . . ? 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 C27 N6 Li1 N2 -16.7(11) . . . 7_547 ? C28 N6 Li1 N2 118.8(9) . . . 7_547 ? Li2 N6 Li1 N2 -134.4(10) . . . 7_547 ? C27 N6 Li1 N3 161.2(6) . . . . ? C28 N6 Li1 N3 -63.3(8) . . . . ? Li2 N6 Li1 N3 43.5(7) . . . . ? C27 N6 Li1 Li3 104.1(8) . . . 7_547 ? C28 N6 Li1 Li3 -120.4(7) . . . 7_547 ? Li2 N6 Li1 Li3 -13.7(8) . . . 7_547 ? C27 N6 Li1 Li4 21.2(7) . . . 7_547 ? C28 N6 Li1 Li4 156.7(6) . . . 7_547 ? Li2 N6 Li1 Li4 -96.5(6) . . . 7_547 ? C27 N6 Li1 Li2 117.7(6) . . . . ? C28 N6 Li1 Li2 -106.8(7) . . . . ? C27 N6 Li1 C12 -166.7(7) . . . . ? C28 N6 Li1 C12 -31.2(10) . . . . ? Li2 N6 Li1 C12 75.5(8) . . . . ? C27 N6 Li1 Li3 61.2(5) . . . . ? C28 N6 Li1 Li3 -163.3(6) . . . . ? Li2 N6 Li1 Li3 -56.5(4) . . . . ? C12 N3 Li1 N2 -57.5(7) . . . 7_547 ? C16 N3 Li1 N2 171.0(6) . . . 7_547 ? Li3 N3 Li1 N2 58.7(7) 7_547 . . 7_547 ? C12 N3 Li1 N6 124.1(7) . . . . ? C16 N3 Li1 N6 -7.4(10) . . . . ? Li3 N3 Li1 N6 -119.7(7) 7_547 . . . ? C12 N3 Li1 Li3 -116.2(6) . . . 7_547 ? C16 N3 Li1 Li3 112.3(8) . . . 7_547 ? C12 N3 Li1 Li4 -114.3(8) . . . 7_547 ? C16 N3 Li1 Li4 114.2(9) . . . 7_547 ? Li3 N3 Li1 Li4 1.9(9) 7_547 . . 7_547 ? C12 N3 Li1 Li2 157.0(6) . . . . ? C16 N3 Li1 Li2 25.5(8) . . . . ? Li3 N3 Li1 Li2 -86.8(5) 7_547 . . . ? C16 N3 Li1 C12 -131.5(8) . . . . ? Li3 N3 Li1 C12 116.2(6) 7_547 . . . ? C12 N3 Li1 Li3 -164.8(5) . . . . ? C16 N3 Li1 Li3 63.7(8) . . . . ? Li3 N3 Li1 Li3 -48.6(6) 7_547 . . . ? C27 N6 Li2 N4 -163.0(8) . . . . ? C28 N6 Li2 N4 59.9(10) . . . . ? Li1 N6 Li2 N4 -56.7(9) . . . . ? C27 N6 Li2 N1 19.1(9) . . . . ? C28 N6 Li2 N1 -118.0(6) . . . . ? Li1 N6 Li2 N1 125.4(7) . . . . ? C27 N6 Li2 Li3 -23.6(7) . . . . ? C28 N6 Li2 Li3 -160.6(5) . . . . ? Li1 N6 Li2 Li3 82.8(5) . . . . ? C27 N6 Li2 Li1 -106.4(7) . . . . ? C28 N6 Li2 Li1 116.6(6) . . . . ? C27 N6 Li2 Li4 -85.7(14) . . . . ? C28 N6 Li2 Li4 137.3(12) . . . . ? Li1 N6 Li2 Li4 20.7(13) . . . . ? C27 N6 Li2 C1 41.1(7) . . . . ? C28 N6 Li2 C1 -95.9(5) . . . . ? Li1 N6 Li2 C1 147.5(5) . . . . ? C27 N6 Li2 Li3 -97.9(6) . . . 7_547 ? C28 N6 Li2 Li3 125.1(5) . . . 7_547 ? Li1 N6 Li2 Li3 8.5(5) . . . 7_547 ? C16 N4 Li2 N6 17.0(11) . . . . ? C17 N4 Li2 N6 -113.7(9) . . . . ? Li4 N4 Li2 N6 138.2(10) . . . . ? C16 N4 Li2 N1 -165.2(7) . . . . ? C17 N4 Li2 N1 64.0(9) . . . . ? Li4 N4 Li2 N1 -44.0(7) . . . . ? C16 N4 Li2 Li3 -106.1(8) . . . . ? C17 N4 Li2 Li3 123.1(8) . . . . ? Li4 N4 Li2 Li3 15.0(8) . . . . ? C16 N4 Li2 Li1 -23.4(7) . . . . ? C17 N4 Li2 Li1 -154.2(5) . . . . ? Li4 N4 Li2 Li1 97.7(6) . . . . ? C16 N4 Li2 Li4 -121.2(6) . . . . ? C17 N4 Li2 Li4 108.1(7) . . . . ? C16 N4 Li2 C1 163.7(7) . . . . ? C17 N4 Li2 C1 33.0(10) . . . . ? Li4 N4 Li2 C1 -75.1(8) . . . . ? C16 N4 Li2 Li3 -64.1(5) . . . 7_547 ? C17 N4 Li2 Li3 165.1(6) . . . 7_547 ? Li4 N4 Li2 Li3 57.0(4) . . . 7_547 ? C1 N1 Li2 N6 51.3(8) . . . . ? C5 N1 Li2 N6 -175.9(6) . . . . ? Li3 N1 Li2 N6 -62.4(7) . . . . ? C1 N1 Li2 N4 -127.0(8) . . . . ? C5 N1 Li2 N4 5.9(11) . . . . ? Li3 N1 Li2 N4 119.4(8) . . . . ? C1 N1 Li2 Li3 113.6(7) . . . . ? C5 N1 Li2 Li3 -113.5(7) . . . . ? C1 N1 Li2 Li1 106.8(8) . . . . ? C5 N1 Li2 Li1 -120.3(8) . . . . ? Li3 N1 Li2 Li1 -6.8(8) . . . . ? C1 N1 Li2 Li4 -159.7(6) . . . . ? C5 N1 Li2 Li4 -26.8(8) . . . . ? Li3 N1 Li2 Li4 86.7(5) . . . . ? C5 N1 Li2 C1 132.9(8) . . . . ? Li3 N1 Li2 C1 -113.6(6) . . . . ? C1 N1 Li2 Li3 161.5(5) . . . 7_547 ? C5 N1 Li2 Li3 -65.6(8) . . . 7_547 ? Li3 N1 Li2 Li3 47.9(6) . . . 7_547 ? N2 Li1 Li2 N6 109.7(12) 7_547 . . . ? N3 Li1 Li2 N6 -140.3(6) . . . . ? Li3 Li1 Li2 N6 169.1(6) 7_547 . . . ? Li4 Li1 Li2 N6 89.1(6) 7_547 . . . ? C12 Li1 Li2 N6 -128.6(6) . . . . ? Li3 Li1 Li2 N6 90.3(5) . . . . ? N2 Li1 Li2 N4 -109.7(11) 7_547 . . . ? N6 Li1 Li2 N4 140.7(7) . . . . ? N3 Li1 Li2 N4 0.4(5) . . . . ? Li3 Li1 Li2 N4 -50.2(5) 7_547 . . . ? Li4 Li1 Li2 N4 -130.2(6) 7_547 . . . ? C12 Li1 Li2 N4 12.0(6) . . . . ? Li3 Li1 Li2 N4 -129.1(6) . . . . ? N2 Li1 Li2 N1 24.6(16) 7_547 . . . ? N6 Li1 Li2 N1 -85.0(9) . . . . ? N3 Li1 Li2 N1 134.7(8) . . . . ? Li3 Li1 Li2 N1 84.1(8) 7_547 . . . ? Li4 Li1 Li2 N1 4.1(10) 7_547 . . . ? C12 Li1 Li2 N1 146.3(7) . . . . ? Li3 Li1 Li2 N1 5.2(6) . . . . ? N2 Li1 Li2 Li3 19.4(12) 7_547 . . . ? N6 Li1 Li2 Li3 -90.3(5) . . . . ? N3 Li1 Li2 Li3 129.5(5) . . . . ? Li3 Li1 Li2 Li3 78.8(5) 7_547 . . . ? Li4 Li1 Li2 Li3 -1.1(5) 7_547 . . . ? C12 Li1 Li2 Li3 141.1(5) . . . . ? N2 Li1 Li2 Li4 -59.6(12) 7_547 . . . ? N6 Li1 Li2 Li4 -169.2(7) . . . . ? N3 Li1 Li2 Li4 50.5(5) . . . . ? Li3 Li1 Li2 Li4 -0.1(5) 7_547 . . . ? Li4 Li1 Li2 Li4 -80.1(6) 7_547 . . . ? C12 Li1 Li2 Li4 62.2(6) . . . . ? Li3 Li1 Li2 Li4 -79.0(5) . . . . ? N2 Li1 Li2 C1 63.1(15) 7_547 . . . ? N6 Li1 Li2 C1 -46.5(7) . . . . ? N3 Li1 Li2 C1 173.2(8) . . . . ? Li3 Li1 Li2 C1 122.6(8) 7_547 . . . ? Li4 Li1 Li2 C1 42.6(9) 7_547 . . . ? C12 Li1 Li2 C1 -175.2(6) . . . . ? Li3 Li1 Li2 C1 43.7(7) . . . . ? N2 Li1 Li2 Li3 -59.4(11) 7_547 . . 7_547 ? N6 Li1 Li2 Li3 -169.1(6) . . . 7_547 ? N3 Li1 Li2 Li3 50.6(4) . . . 7_547 ? Li4 Li1 Li2 Li3 -80.0(5) 7_547 . . 7_547 ? C12 Li1 Li2 Li3 62.3(4) . . . 7_547 ? Li3 Li1 Li2 Li3 -78.8(5) . . . 7_547 ? C23 N5 Li3 N3 -31.2(8) . . . 7_547 ? C27 N5 Li3 N3 -172.9(6) . . . 7_547 ? Li4 N5 Li3 N3 67.8(7) 7_547 . . 7_547 ? C23 N5 Li3 N1 110.2(6) . . . . ? C27 N5 Li3 N1 -31.5(8) . . . . ? Li4 N5 Li3 N1 -150.8(6) 7_547 . . . ? C23 N5 Li3 Li4 -99.0(7) . . . 7_547 ? C27 N5 Li3 Li4 119.3(7) . . . 7_547 ? C23 N5 Li3 Li1 -93.9(15) . . . 7_547 ? C27 N5 Li3 Li1 124.3(14) . . . 7_547 ? Li4 N5 Li3 Li1 5.0(15) 7_547 . . 7_547 ? C23 N5 Li3 Li2 158.4(6) . . . . ? C27 N5 Li3 Li2 16.6(7) . . . . ? Li4 N5 Li3 Li2 -102.7(5) 7_547 . . . ? C23 N5 Li3 Li2 -97.3(6) . . . 7_547 ? C27 N5 Li3 Li2 121.0(6) . . . 7_547 ? Li4 N5 Li3 Li2 1.6(5) 7_547 . . 7_547 ? C23 N5 Li3 Li1 -157.4(6) . . . . ? C27 N5 Li3 Li1 60.9(6) . . . . ? Li4 N5 Li3 Li1 -58.4(4) 7_547 . . . ? C23 N5 Li3 Li4 -175.5(6) . . . . ? C27 N5 Li3 Li4 42.8(9) . . . . ? Li4 N5 Li3 Li4 -76.6(8) 7_547 . . . ? C1 N1 Li3 N3 113.5(7) . . . 7_547 ? C5 N1 Li3 N3 -30.2(8) . . . 7_547 ? Li2 N1 Li3 N3 -149.6(7) . . . 7_547 ? C1 N1 Li3 N5 -28.5(8) . . . . ? C5 N1 Li3 N5 -172.1(6) . . . . ? Li2 N1 Li3 N5 68.5(6) . . . . ? C1 N1 Li3 Li4 -83.5(13) . . . 7_547 ? C5 N1 Li3 Li4 132.8(12) . . . 7_547 ? Li2 N1 Li3 Li4 13.4(13) . . . 7_547 ? C1 N1 Li3 Li1 161.4(6) . . . 7_547 ? C5 N1 Li3 Li1 17.7(7) . . . 7_547 ? Li2 N1 Li3 Li1 -101.7(5) . . . 7_547 ? C1 N1 Li3 Li2 -96.9(7) . . . . ? C5 N1 Li3 Li2 119.4(7) . . . . ? C1 N1 Li3 Li2 -170.3(7) . . . 7_547 ? C5 N1 Li3 Li2 46.1(9) . . . 7_547 ? Li2 N1 Li3 Li2 -73.3(8) . . . 7_547 ? C1 N1 Li3 Li1 -92.8(6) . . . . ? C5 N1 Li3 Li1 123.5(6) . . . . ? Li2 N1 Li3 Li1 4.1(5) . . . . ? C1 N1 Li3 Li4 -155.4(6) . . . . ? C5 N1 Li3 Li4 61.0(6) . . . . ? Li2 N1 Li3 Li4 -58.5(4) . . . . ? N6 Li2 Li3 N3 -159.0(13) . . . 7_547 ? N4 Li2 Li3 N3 -18.5(18) . . . 7_547 ? N1 Li2 Li3 N3 77.2(14) . . . 7_547 ? Li1 Li2 Li3 N3 -108.0(13) . . . 7_547 ? Li4 Li2 Li3 N3 -6.9(14) . . . 7_547 ? C1 Li2 Li3 N3 106.3(14) . . . 7_547 ? Li3 Li2 Li3 N3 -57.1(12) 7_547 . . 7_547 ? N6 Li2 Li3 N5 2.6(5) . . . . ? N4 Li2 Li3 N5 143.2(8) . . . . ? N1 Li2 Li3 N5 -121.2(6) . . . . ? Li1 Li2 Li3 N5 53.6(5) . . . . ? Li4 Li2 Li3 N5 154.7(5) . . . . ? C1 Li2 Li3 N5 -92.1(4) . . . . ? Li3 Li2 Li3 N5 104.5(5) 7_547 . . . ? N6 Li2 Li3 N1 123.8(6) . . . . ? N4 Li2 Li3 N1 -95.7(8) . . . . ? Li1 Li2 Li3 N1 174.7(6) . . . . ? Li4 Li2 Li3 N1 -84.1(5) . . . . ? C1 Li2 Li3 N1 29.1(3) . . . . ? Li3 Li2 Li3 N1 -134.3(6) 7_547 . . . ? N6 Li2 Li3 Li4 -49.8(5) . . . 7_547 ? N4 Li2 Li3 Li4 90.7(8) . . . 7_547 ? N1 Li2 Li3 Li4 -173.6(6) . . . 7_547 ? Li1 Li2 Li3 Li4 1.2(5) . . . 7_547 ? Li4 Li2 Li3 Li4 102.3(5) . . . 7_547 ? C1 Li2 Li3 Li4 -144.5(5) . . . 7_547 ? Li3 Li2 Li3 Li4 52.1(4) 7_547 . . 7_547 ? N6 Li2 Li3 Li1 -153.7(5) . . . 7_547 ? N4 Li2 Li3 Li1 -13.2(9) . . . 7_547 ? N1 Li2 Li3 Li1 82.5(6) . . . 7_547 ? Li1 Li2 Li3 Li1 -102.7(5) . . . 7_547 ? Li4 Li2 Li3 Li1 -1.6(5) . . . 7_547 ? C1 Li2 Li3 Li1 111.6(5) . . . 7_547 ? Li3 Li2 Li3 Li1 -51.8(4) 7_547 . . 7_547 ? N6 Li2 Li3 Li2 -101.9(5) . . . 7_547 ? N4 Li2 Li3 Li2 38.6(7) . . . 7_547 ? N1 Li2 Li3 Li2 134.3(6) . . . 7_547 ? Li1 Li2 Li3 Li2 -51.0(4) . . . 7_547 ? Li4 Li2 Li3 Li2 50.2(4) . . . 7_547 ? C1 Li2 Li3 Li2 163.4(5) . . . 7_547 ? Li3 Li2 Li3 Li2 0.0 7_547 . . 7_547 ? N6 Li2 Li3 Li1 -51.0(4) . . . . ? N4 Li2 Li3 Li1 89.6(8) . . . . ? N1 Li2 Li3 Li1 -174.7(6) . . . . ? Li4 Li2 Li3 Li1 101.2(5) . . . . ? C1 Li2 Li3 Li1 -145.7(5) . . . . ? Li3 Li2 Li3 Li1 51.0(4) 7_547 . . . ? N6 Li2 Li3 Li4 -152.1(6) . . . . ? N4 Li2 Li3 Li4 -11.6(6) . . . . ? N1 Li2 Li3 Li4 84.1(5) . . . . ? Li1 Li2 Li3 Li4 -101.2(5) . . . . ? C1 Li2 Li3 Li4 113.2(5) . . . . ? Li3 Li2 Li3 Li4 -50.2(4) 7_547 . . . ? N2 Li1 Li3 N3 -26.3(9) 7_547 . . 7_547 ? N6 Li1 Li3 N3 -159.6(8) . . . 7_547 ? N3 Li1 Li3 N3 90.4(8) . . . 7_547 ? Li3 Li1 Li3 N3 54.1(6) 7_547 . . 7_547 ? Li4 Li1 Li3 N3 -38.6(7) 7_547 . . 7_547 ? Li2 Li1 Li3 N3 142.9(8) . . . 7_547 ? C12 Li1 Li3 N3 79.3(10) . . . 7_547 ? N2 Li1 Li3 N5 76.8(5) 7_547 . . . ? N6 Li1 Li3 N5 -56.4(4) . . . . ? N3 Li1 Li3 N5 -166.5(6) . . . . ? Li3 Li1 Li3 N5 157.3(7) 7_547 . . . ? Li4 Li1 Li3 N5 64.5(5) 7_547 . . . ? Li2 Li1 Li3 N5 -114.0(6) . . . . ? C12 Li1 Li3 N5 -177.6(8) . . . . ? N2 Li1 Li3 N1 -173.5(5) 7_547 . . . ? N6 Li1 Li3 N1 53.2(5) . . . . ? N3 Li1 Li3 N1 -56.8(7) . . . . ? Li3 Li1 Li3 N1 -93.1(6) 7_547 . . . ? Li4 Li1 Li3 N1 174.2(7) 7_547 . . . ? Li2 Li1 Li3 N1 -4.3(5) . . . . ? C12 Li1 Li3 N1 -68.0(8) . . . . ? N2 Li1 Li3 Li4 12.3(5) 7_547 . . 7_547 ? N6 Li1 Li3 Li4 -120.9(6) . . . 7_547 ? N3 Li1 Li3 Li4 129.0(7) . . . 7_547 ? Li3 Li1 Li3 Li4 92.7(6) 7_547 . . 7_547 ? Li2 Li1 Li3 Li4 -178.5(7) . . . 7_547 ? C12 Li1 Li3 Li4 117.9(8) . . . 7_547 ? N2 Li1 Li3 Li1 -80.4(5) 7_547 . . 7_547 ? N6 Li1 Li3 Li1 146.3(6) . . . 7_547 ? N3 Li1 Li3 Li1 36.3(5) . . . 7_547 ? Li3 Li1 Li3 Li1 0.0 7_547 . . 7_547 ? Li4 Li1 Li3 Li1 -92.7(6) 7_547 . . 7_547 ? Li2 Li1 Li3 Li1 88.8(5) . . . 7_547 ? C12 Li1 Li3 Li1 25.1(7) . . . 7_547 ? N2 Li1 Li3 Li2 -169.2(7) 7_547 . . . ? N6 Li1 Li3 Li2 57.5(5) . . . . ? N3 Li1 Li3 Li2 -52.5(6) . . . . ? Li3 Li1 Li3 Li2 -88.8(5) 7_547 . . . ? Li4 Li1 Li3 Li2 178.5(7) 7_547 . . . ? C12 Li1 Li3 Li2 -63.6(7) . . . . ? N2 Li1 Li3 Li2 -41.4(5) 7_547 . . 7_547 ? N6 Li1 Li3 Li2 -174.7(5) . . . 7_547 ? N3 Li1 Li3 Li2 75.3(5) . . . 7_547 ? Li3 Li1 Li3 Li2 39.0(3) 7_547 . . 7_547 ? Li4 Li1 Li3 Li2 -53.7(5) 7_547 . . 7_547 ? Li2 Li1 Li3 Li2 127.8(5) . . . 7_547 ? C12 Li1 Li3 Li2 64.1(7) . . . 7_547 ? N2 Li1 Li3 Li4 -117.2(5) 7_547 . . . ? N6 Li1 Li3 Li4 109.6(5) . . . . ? N3 Li1 Li3 Li4 -0.5(5) . . . . ? Li3 Li1 Li3 Li4 -36.8(3) 7_547 . . . ? Li4 Li1 Li3 Li4 -129.5(4) 7_547 . . . ? Li2 Li1 Li3 Li4 52.0(5) . . . . ? C12 Li1 Li3 Li4 -11.6(7) . . . . ? C16 N4 Li4 N2 159.5(7) . . . . ? C17 N4 Li4 N2 -59.6(10) . . . . ? Li2 N4 Li4 N2 56.0(8) . . . . ? C16 N4 Li4 N5 -20.8(9) . . . 7_547 ? C17 N4 Li4 N5 120.2(6) . . . 7_547 ? Li2 N4 Li4 N5 -124.2(7) . . . 7_547 ? C16 N4 Li4 Li3 21.3(7) . . . 7_547 ? C17 N4 Li4 Li3 162.2(5) . . . 7_547 ? Li2 N4 Li4 Li3 -82.1(5) . . . 7_547 ? C16 N4 Li4 Li1 83.9(14) . . . 7_547 ? C17 N4 Li4 Li1 -135.2(12) . . . 7_547 ? Li2 N4 Li4 Li1 -19.5(13) . . . 7_547 ? C16 N4 Li4 Li2 103.4(7) . . . . ? C17 N4 Li4 Li2 -115.7(6) . . . . ? C16 N4 Li4 C23 -42.0(7) . . . 7_547 ? C17 N4 Li4 C23 98.9(5) . . . 7_547 ? Li2 N4 Li4 C23 -145.4(5) . . . 7_547 ? C16 N4 Li4 Li3 94.4(6) . . . . ? C17 N4 Li4 Li3 -124.7(5) . . . . ? Li2 N4 Li4 Li3 -9.0(5) . . . . ? C5 N2 Li4 N4 -20.6(11) . . . . ? C6 N2 Li4 N4 110.3(8) . . . . ? Li1 N2 Li4 N4 -139.5(9) 7_547 . . . ? C5 N2 Li4 N5 159.6(7) . . . 7_547 ? C6 N2 Li4 N5 -69.5(9) . . . 7_547 ? Li1 N2 Li4 N5 40.7(7) 7_547 . . 7_547 ? C5 N2 Li4 Li3 97.9(9) . . . 7_547 ? C6 N2 Li4 Li3 -131.2(7) . . . 7_547 ? Li1 N2 Li4 Li3 -21.0(8) 7_547 . . 7_547 ? C5 N2 Li4 Li1 118.9(7) . . . 7_547 ? C6 N2 Li4 Li1 -110.2(7) . . . 7_547 ? C5 N2 Li4 Li2 19.9(7) . . . . ? C6 N2 Li4 Li2 150.9(6) . . . . ? Li1 N2 Li4 Li2 -99.0(6) 7_547 . . . ? C5 N2 Li4 C23 -169.2(8) . . . 7_547 ? C6 N2 Li4 C23 -38.3(11) . . . 7_547 ? Li1 N2 Li4 C23 71.9(9) 7_547 . . 7_547 ? C5 N2 Li4 Li3 61.8(6) . . . . ? C6 N2 Li4 Li3 -167.3(6) . . . . ? Li1 N2 Li4 Li3 -57.1(4) 7_547 . . . ? N6 Li2 Li4 N4 -105.3(13) . . . . ? N1 Li2 Li4 N4 141.4(6) . . . . ? Li3 Li2 Li4 N4 -168.3(6) . . . . ? Li1 Li2 Li4 N4 -89.2(6) . . . . ? C1 Li2 Li4 N4 131.4(7) . . . . ? Li3 Li2 Li4 N4 -89.3(5) 7_547 . . . ? N6 Li2 Li4 N2 115.5(12) . . . . ? N4 Li2 Li4 N2 -139.3(7) . . . . ? N1 Li2 Li4 N2 2.1(5) . . . . ? Li3 Li2 Li4 N2 52.4(5) . . . . ? Li1 Li2 Li4 N2 131.6(5) . . . . ? C1 Li2 Li4 N2 -7.9(6) . . . . ? Li3 Li2 Li4 N2 131.5(6) 7_547 . . . ? N6 Li2 Li4 N5 -18.0(18) . . . 7_547 ? N4 Li2 Li4 N5 87.3(9) . . . 7_547 ? N1 Li2 Li4 N5 -131.3(8) . . . 7_547 ? Li3 Li2 Li4 N5 -81.0(9) . . . 7_547 ? Li1 Li2 Li4 N5 -1.9(10) . . . 7_547 ? C1 Li2 Li4 N5 -141.4(7) . . . 7_547 ? Li3 Li2 Li4 N5 -2.0(7) 7_547 . . 7_547 ? N6 Li2 Li4 Li3 -16.0(13) . . . 7_547 ? N4 Li2 Li4 Li3 89.3(5) . . . 7_547 ? N1 Li2 Li4 Li3 -129.3(5) . . . 7_547 ? Li3 Li2 Li4 Li3 -79.0(5) . . . 7_547 ? Li1 Li2 Li4 Li3 0.1(5) . . . 7_547 ? C1 Li2 Li4 Li3 -139.4(5) . . . 7_547 ? N6 Li2 Li4 Li1 64.6(14) . . . 7_547 ? N4 Li2 Li4 Li1 169.9(7) . . . 7_547 ? N1 Li2 Li4 Li1 -48.7(5) . . . 7_547 ? Li3 Li2 Li4 Li1 1.6(5) . . . 7_547 ? Li1 Li2 Li4 Li1 80.7(6) . . . 7_547 ? C1 Li2 Li4 Li1 -58.8(6) . . . 7_547 ? Li3 Li2 Li4 Li1 80.6(5) 7_547 . . 7_547 ? N6 Li2 Li4 C23 -55.9(17) . . . 7_547 ? N4 Li2 Li4 C23 49.3(8) . . . 7_547 ? N1 Li2 Li4 C23 -169.3(7) . . . 7_547 ? Li3 Li2 Li4 C23 -118.9(8) . . . 7_547 ? Li1 Li2 Li4 C23 -39.8(9) . . . 7_547 ? C1 Li2 Li4 C23 -179.3(6) . . . 7_547 ? Li3 Li2 Li4 C23 -39.9(6) 7_547 . . 7_547 ? N6 Li2 Li4 Li3 63.0(12) . . . . ? N4 Li2 Li4 Li3 168.3(6) . . . . ? N1 Li2 Li4 Li3 -50.3(4) . . . . ? Li1 Li2 Li4 Li3 79.1(5) . . . . ? C1 Li2 Li4 Li3 -60.4(5) . . . . ? Li3 Li2 Li4 Li3 79.0(5) 7_547 . . . ? N3 Li3 Li4 N4 -174.0(5) 7_547 . . . ? N5 Li3 Li4 N4 -25.8(9) . . . . ? N1 Li3 Li4 N4 72.3(6) . . . . ? Li4 Li3 Li4 N4 -79.7(6) 7_547 . . . ? Li1 Li3 Li4 N4 -172.8(7) 7_547 . . . ? Li2 Li3 Li4 N4 9.3(5) . . . . ? Li2 Li3 Li4 N4 -119.0(5) 7_547 . . . ? Li1 Li3 Li4 N4 -42.5(5) . . . . ? N3 Li3 Li4 N2 58.4(6) 7_547 . . . ? N5 Li3 Li4 N2 -153.4(7) . . . . ? N1 Li3 Li4 N2 -55.4(4) . . . . ? Li4 Li3 Li4 N2 152.6(7) 7_547 . . . ? Li1 Li3 Li4 N2 59.6(5) 7_547 . . . ? Li2 Li3 Li4 N2 -118.4(6) . . . . ? Li2 Li3 Li4 N2 113.3(5) 7_547 . . . ? Li1 Li3 Li4 N2 -170.1(5) . . . . ? N3 Li3 Li4 N5 -56.8(7) 7_547 . . 7_547 ? N5 Li3 Li4 N5 91.4(8) . . . 7_547 ? N1 Li3 Li4 N5 -170.6(6) . . . 7_547 ? Li4 Li3 Li4 N5 37.4(5) 7_547 . . 7_547 ? Li1 Li3 Li4 N5 -55.6(6) 7_547 . . 7_547 ? Li2 Li3 Li4 N5 126.4(7) . . . 7_547 ? Li2 Li3 Li4 N5 -1.9(5) 7_547 . . 7_547 ? Li1 Li3 Li4 N5 74.7(5) . . . 7_547 ? N3 Li3 Li4 Li3 -94.2(6) 7_547 . . 7_547 ? N5 Li3 Li4 Li3 54.0(6) . . . 7_547 ? N1 Li3 Li4 Li3 152.0(7) . . . 7_547 ? Li4 Li3 Li4 Li3 0.0 7_547 . . 7_547 ? Li1 Li3 Li4 Li3 -93.0(6) 7_547 . . 7_547 ? Li2 Li3 Li4 Li3 89.0(6) . . . 7_547 ? Li2 Li3 Li4 Li3 -39.3(4) 7_547 . . 7_547 ? Li1 Li3 Li4 Li3 37.3(3) . . . 7_547 ? N3 Li3 Li4 Li1 -1.2(5) 7_547 . . 7_547 ? N5 Li3 Li4 Li1 147.0(8) . . . 7_547 ? N1 Li3 Li4 Li1 -115.0(6) . . . 7_547 ? Li4 Li3 Li4 Li1 93.0(6) 7_547 . . 7_547 ? Li2 Li3 Li4 Li1 -177.9(7) . . . 7_547 ? Li2 Li3 Li4 Li1 53.7(5) 7_547 . . 7_547 ? Li1 Li3 Li4 Li1 130.3(4) . . . 7_547 ? N3 Li3 Li4 Li2 176.7(7) 7_547 . . . ? N5 Li3 Li4 Li2 -35.1(7) . . . . ? N1 Li3 Li4 Li2 63.0(5) . . . . ? Li4 Li3 Li4 Li2 -89.0(6) 7_547 . . . ? Li1 Li3 Li4 Li2 177.9(7) 7_547 . . . ? Li2 Li3 Li4 Li2 -128.3(5) 7_547 . . . ? Li1 Li3 Li4 Li2 -51.8(4) . . . . ? N3 Li3 Li4 C23 -71.0(8) 7_547 . . 7_547 ? N5 Li3 Li4 C23 77.2(10) . . . 7_547 ? N1 Li3 Li4 C23 175.2(7) . . . 7_547 ? Li4 Li3 Li4 C23 23.3(7) 7_547 . . 7_547 ? Li1 Li3 Li4 C23 -69.8(7) 7_547 . . 7_547 ? Li2 Li3 Li4 C23 112.3(8) . . . 7_547 ? Li2 Li3 Li4 C23 -16.1(7) 7_547 . . 7_547 ? Li1 Li3 Li4 C23 60.5(7) . . . 7_547 ? C34 Al1 Li5 C42 171.5(7) . . . 2_657 ? C43 Al1 Li5 C42 81.8(7) . . . 2_657 ? C42 Al1 Li5 C42 -99.9(11) . . . 2_657 ? C38 Al1 Li5 C42 -9.8(10) . . . 2_657 ? C34 Al1 Li5 C43 -11.4(11) . . . 2_657 ? C43 Al1 Li5 C43 -101.1(12) . . . 2_657 ? C42 Al1 Li5 C43 77.2(7) . . . 2_657 ? C38 Al1 Li5 C43 167.2(8) . . . 2_657 ? C34 Al1 Li5 Al1 -139.6(3) . . . 2_657 ? C43 Al1 Li5 Al1 130.6(4) . . . 2_657 ? C42 Al1 Li5 Al1 -51.0(4) . . . 2_657 ? C38 Al1 Li5 Al1 39.0(4) . . . 2_657 ? C5 N1 C1 C2 -2.6(10) . . . . ? Li3 N1 C1 C2 -145.8(7) . . . . ? Li2 N1 C1 C2 132.9(8) . . . . ? C5 N1 C1 Li2 -135.4(7) . . . . ? Li3 N1 C1 Li2 81.3(6) . . . . ? N6 Li2 C1 N1 -133.2(7) . . . . ? N4 Li2 C1 N1 71.3(9) . . . . ? Li3 Li2 C1 N1 -50.2(5) . . . . ? Li1 Li2 C1 N1 -99.1(9) . . . . ? Li4 Li2 C1 N1 20.9(6) . . . . ? Li3 Li2 C1 N1 -26.0(7) 7_547 . . . ? N6 Li2 C1 C2 126.2(12) . . . . ? N4 Li2 C1 C2 -29.2(16) . . . . ? N1 Li2 C1 C2 -100.5(12) . . . . ? Li3 Li2 C1 C2 -150.8(12) . . . . ? Li1 Li2 C1 C2 160.4(11) . . . . ? Li4 Li2 C1 C2 -79.6(13) . . . . ? Li3 Li2 C1 C2 -126.5(12) 7_547 . . . ? N1 C1 C2 C3 4.0(11) . . . . ? Li2 C1 C2 C3 74.0(13) . . . . ? C1 C2 C3 C4 -2.3(11) . . . . ? C2 C3 C4 C5 -0.5(11) . . . . ? C6 N2 C5 N1 -176.0(5) . . . . ? Li1 N2 C5 N1 45.7(8) 7_547 . . . ? Li4 N2 C5 N1 -44.0(8) . . . . ? C6 N2 C5 C4 1.4(9) . . . . ? Li1 N2 C5 C4 -136.9(7) 7_547 . . . ? Li4 N2 C5 C4 133.4(7) . . . . ? C1 N1 C5 N2 177.1(6) . . . . ? Li3 N1 C5 N2 -40.0(8) . . . . ? Li2 N1 C5 N2 51.1(8) . . . . ? C1 N1 C5 C4 -0.5(9) . . . . ? Li3 N1 C5 C4 142.3(6) . . . . ? Li2 N1 C5 C4 -126.5(7) . . . . ? C3 C4 C5 N2 -175.4(7) . . . . ? C3 C4 C5 N1 2.0(10) . . . . ? C5 N2 C6 C7 -80.2(7) . . . . ? Li1 N2 C6 C7 61.5(8) 7_547 . . . ? Li4 N2 C6 C7 148.5(6) . . . . ? C5 N2 C6 C11 157.9(5) . . . . ? Li1 N2 C6 C11 -60.4(7) 7_547 . . . ? Li4 N2 C6 C11 26.6(8) . . . . ? N2 C6 C7 C8 179.2(6) . . . . ? C11 C6 C7 C8 -58.3(8) . . . . ? C6 C7 C8 C9 58.5(9) . . . . ? C7 C8 C9 C10 -56.5(9) . . . . ? C8 C9 C10 C11 56.3(9) . . . . ? C9 C10 C11 C6 -56.0(8) . . . . ? N2 C6 C11 C10 -179.2(6) . . . . ? C7 C6 C11 C10 56.3(8) . . . . ? C16 N3 C12 C13 1.5(9) . . . . ? Li3 N3 C12 C13 146.9(7) 7_547 . . . ? Li1 N3 C12 C13 -134.0(7) . . . . ? C16 N3 C12 Li1 135.5(7) . . . . ? Li3 N3 C12 Li1 -79.1(6) 7_547 . . . ? N2 Li1 C12 N3 128.4(7) 7_547 . . . ? N6 Li1 C12 N3 -73.3(8) . . . . ? Li3 Li1 C12 N3 47.9(5) 7_547 . . . ? Li4 Li1 C12 N3 95.1(9) 7_547 . . . ? Li2 Li1 C12 N3 -23.1(6) . . . . ? Li3 Li1 C12 N3 21.5(7) . . . . ? N2 Li1 C12 C13 -129.8(12) 7_547 . . . ? N6 Li1 C12 C13 28.5(16) . . . . ? N3 Li1 C12 C13 101.8(12) . . . . ? Li3 Li1 C12 C13 149.7(12) 7_547 . . . ? Li4 Li1 C12 C13 -163.1(11) 7_547 . . . ? Li2 Li1 C12 C13 78.7(13) . . . . ? Li3 Li1 C12 C13 123.3(12) . . . . ? N3 C12 C13 C14 -3.7(11) . . . . ? Li1 C12 C13 C14 -77.3(13) . . . . ? C12 C13 C14 C15 2.6(11) . . . . ? C13 C14 C15 C16 0.3(11) . . . . ? C17 N4 C16 N3 179.3(5) . . . . ? Li4 N4 C16 N3 -40.9(8) . . . . ? Li2 N4 C16 N3 46.6(7) . . . . ? C17 N4 C16 C15 0.6(9) . . . . ? Li4 N4 C16 C15 140.5(7) . . . . ? Li2 N4 C16 C15 -132.1(7) . . . . ? C12 N3 C16 N4 -177.1(5) . . . . ? Li3 N3 C16 N4 37.0(7) 7_547 . . . ? Li1 N3 C16 N4 -54.6(9) . . . . ? C12 N3 C16 C15 1.7(8) . . . . ? Li3 N3 C16 C15 -144.2(6) 7_547 . . . ? Li1 N3 C16 C15 124.2(7) . . . . ? C14 C15 C16 N4 176.1(7) . . . . ? C14 C15 C16 N3 -2.6(10) . . . . ? C16 N4 C17 C18 80.0(7) . . . . ? Li4 N4 C17 C18 -64.5(7) . . . . ? Li2 N4 C17 C18 -152.5(6) . . . . ? C16 N4 C17 C22 -159.0(6) . . . . ? Li4 N4 C17 C22 56.6(7) . . . . ? Li2 N4 C17 C22 -31.4(8) . . . . ? N4 C17 C18 C19 178.8(6) . . . . ? C22 C17 C18 C19 56.5(8) . . . . ? C17 C18 C19 C20 -57.5(9) . . . . ? C18 C19 C20 C21 56.8(9) . . . . ? C19 C20 C21 C22 -57.5(9) . . . . ? N4 C17 C22 C21 178.9(6) . . . . ? C18 C17 C22 C21 -56.6(8) . . . . ? C20 C21 C22 C17 58.4(9) . . . . ? C27 N5 C23 C24 0.2(10) . . . . ? Li3 N5 C23 C24 -140.9(7) . . . . ? Li4 N5 C23 C24 138.8(7) 7_547 . . . ? C27 N5 C23 Li4 -138.5(7) . . . 7_547 ? Li3 N5 C23 Li4 80.3(6) . . . 7_547 ? N5 C23 C24 C25 -2.0(11) . . . . ? Li4 C23 C24 C25 64.0(15) 7_547 . . . ? C23 C24 C25 C26 2.2(11) . . . . ? C24 C25 C26 C27 -0.7(11) . . . . ? C28 N6 C27 N5 178.2(5) . . . . ? Li2 N6 C27 N5 43.5(8) . . . . ? Li1 N6 C27 N5 -44.9(7) . . . . ? C28 N6 C27 C26 -0.9(9) . . . . ? Li2 N6 C27 C26 -135.6(7) . . . . ? Li1 N6 C27 C26 136.0(7) . . . . ? C23 N5 C27 N6 -177.8(6) . . . . ? Li3 N5 C27 N6 -39.0(8) . . . . ? Li4 N5 C27 N6 51.7(8) 7_547 . . . ? C23 N5 C27 C26 1.4(8) . . . . ? Li3 N5 C27 C26 140.1(6) . . . . ? Li4 N5 C27 C26 -129.1(7) 7_547 . . . ? C25 C26 C27 N6 178.0(7) . . . . ? C25 C26 C27 N5 -1.1(9) . . . . ? C27 N6 C28 C33 84.9(7) . . . . ? Li2 N6 C28 C33 -136.2(7) . . . . ? Li1 N6 C28 C33 -48.0(8) . . . . ? C27 N6 C28 C29 -150.2(6) . . . . ? Li2 N6 C28 C29 -11.3(8) . . . . ? Li1 N6 C28 C29 77.0(8) . . . . ? N6 C28 C29 C30 -178.4(7) . . . . ? C33 C28 C29 C30 -52.6(10) . . . . ? C28 C29 C30 C31 56.6(11) . . . . ? C29 C30 C31 C32 -58.7(11) . . . . ? C30 C31 C32 C33 59.3(11) . . . . ? N6 C28 C33 C32 178.6(7) . . . . ? C29 C28 C33 C32 53.2(10) . . . . ? C31 C32 C33 C28 -56.9(10) . . . . ? C43 Al1 C34 C35 50.0(9) . . . . ? C42 Al1 C34 C35 -68.3(9) . . . . ? C38 Al1 C34 C35 171.9(9) . . . . ? Li5 Al1 C34 C35 -9.5(10) . . . . ? C43 Al1 C34 C37 170.2(7) . . . . ? C42 Al1 C34 C37 51.9(7) . . . . ? C38 Al1 C34 C37 -67.9(8) . . . . ? Li5 Al1 C34 C37 110.7(7) . . . . ? C43 Al1 C34 C36 -69.7(8) . . . . ? C42 Al1 C34 C36 172.0(7) . . . . ? C38 Al1 C34 C36 52.2(9) . . . . ? Li5 Al1 C34 C36 -129.2(7) . . . . ? C34 Al1 C38 C40 59.6(9) . . . . ? C43 Al1 C38 C40 -178.8(7) . . . . ? C42 Al1 C38 C40 -60.2(8) . . . . ? Li5 Al1 C38 C40 -119.0(8) . . . . ? C34 Al1 C38 C39 -63.7(9) . . . . ? C43 Al1 C38 C39 57.9(9) . . . . ? C42 Al1 C38 C39 176.5(8) . . . . ? Li5 Al1 C38 C39 117.6(8) . . . . ? C34 Al1 C38 C41 176.9(7) . . . . ? C43 Al1 C38 C41 -61.5(9) . . . . ? C42 Al1 C38 C41 57.0(9) . . . . ? Li5 Al1 C38 C41 -1.8(10) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 17.43 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.331 _refine_diff_density_min -0.319 _refine_diff_density_rms 0.100 # Attachment 'compound8.cif' data_aw0412 _database_code_depnum_ccdc_archive 'CCDC 618486' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H194 B2 Li16 N36' _chemical_formula_weight 2081.61 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.486(4) _cell_length_b 15.323(3) _cell_length_c 23.014(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.66(3) _cell_angle_gamma 90.00 _cell_volume 6111(2) _cell_formula_units_Z 2 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 19728 _cell_measurement_theta_min 3.52 _cell_measurement_theta_max 20.50 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.131 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; The crystal was of poor quality and was weakly diffraction. There was little observable data above a theta max of 20 deg. ; _diffrn_ambient_temperature 183(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 'Nonius Kappa CCD' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19728 _diffrn_reflns_av_R_equivalents 0.0761 _diffrn_reflns_av_sigmaI/netI 0.0716 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 20.50 _reflns_number_total 5990 _reflns_number_gt 3796 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect Software' _computing_cell_refinement Denzo _computing_data_reduction Denzo _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX (Farrugia, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5990 _refine_ls_number_parameters 720 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1266 _refine_ls_R_factor_gt 0.0783 _refine_ls_wR_factor_ref 0.2370 _refine_ls_wR_factor_gt 0.2066 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.090 _refine_ls_shift/su_mean 0.010 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 N1 N 0.4607(2) 0.3037(3) -0.0101(2) 0.0499(11) Uani 1 1 d . . . C1 C 0.4120(3) 0.3076(3) -0.0603(3) 0.0479(14) Uani 1 1 d . . . B1 B 1.0063(4) 0.5120(5) -0.2498(3) 0.070(2) Uani 1 1 d . . . Li1 Li 0.4883(5) 0.4658(6) -0.0907(4) 0.057(2) Uani 1 1 d . . . N2 N 0.3982(2) 0.3860(3) -0.08584(18) 0.0473(11) Uani 1 1 d . . . C2 C 0.4813(3) 0.2168(3) 0.0129(3) 0.0649(16) Uani 1 1 d . . . H2A H 0.5048 0.2215 0.0534 0.078 Uiso 1 1 calc R . . H2B H 0.5187 0.1908 -0.0094 0.078 Uiso 1 1 calc R . . Li2 Li 0.5554(5) 0.3800(6) -0.0090(4) 0.057(2) Uani 1 1 d . . . N3 N 0.3762(2) 0.2338(3) -0.0846(2) 0.0553(12) Uani 1 1 d . . . C3 C 0.4108(4) 0.1594(4) 0.0093(3) 0.0789(19) Uani 1 1 d . . . H3A H 0.4249 0.1023 0.0256 0.095 Uiso 1 1 calc R . . H3B H 0.3733 0.1850 0.0317 0.095 Uiso 1 1 calc R . . Li3 Li 0.6158(5) 0.5173(5) 0.0294(4) 0.055(2) Uani 1 1 d . . . Li4 Li 0.5513(5) 0.6090(6) -0.0540(4) 0.059(2) Uani 1 1 d . . . N4 N 0.5345(2) 0.4091(3) 0.11933(18) 0.0489(11) Uani 1 1 d . . . C4 C 0.3767(3) 0.1505(4) -0.0534(3) 0.0705(18) Uani 1 1 d . . . H4A H 0.4063 0.1082 -0.0725 0.085 Uiso 1 1 calc R . . H4B H 0.3243 0.1289 -0.0554 0.085 Uiso 1 1 calc R . . N5 N 0.6334(2) 0.3955(3) 0.0637(2) 0.0507(11) Uani 1 1 d . . . C5 C 0.3373(3) 0.2306(4) -0.1451(3) 0.0674(17) Uani 1 1 d . . . H5A H 0.2824 0.2216 -0.1448 0.081 Uiso 1 1 calc R . . H5B H 0.3570 0.1816 -0.1653 0.081 Uiso 1 1 calc R . . Li5 Li 1.5088(5) 0.5969(6) -0.5729(4) 0.064(3) Uani 1 1 d . . . N6 N 0.6497(3) 0.3389(3) 0.1604(2) 0.0579(12) Uani 1 1 d . . . C6 C 0.3496(3) 0.3128(4) -0.1771(2) 0.0644(16) Uani 1 1 d . . . H6A H 0.3125 0.3166 -0.2123 0.077 Uiso 1 1 calc R . . H6B H 0.4010 0.3130 -0.1887 0.077 Uiso 1 1 calc R . . Li6 Li 1.3920(5) 0.5608(5) -0.5246(4) 0.060(2) Uani 1 1 d . . . Li7 Li 1.5862(5) 0.5975(5) -0.4734(4) 0.061(2) Uani 1 1 d . . . N7 N 0.5922(2) 0.4143(3) -0.08664(17) 0.0483(11) Uani 1 1 d . . . C7 C 0.3404(3) 0.3890(3) -0.1380(2) 0.0538(14) Uani 1 1 d . . . H7A H 0.3459 0.4428 -0.1592 0.065 Uiso 1 1 calc R . . H7B H 0.2891 0.3881 -0.1263 0.065 Uiso 1 1 calc R . . Li8 Li 1.5300(5) 0.4358(6) -0.5749(4) 0.064(2) Uani 1 1 d . . . N8 N 0.6496(2) 0.5411(3) -0.04993(19) 0.0522(11) Uani 1 1 d . . . C8 C 0.6056(3) 0.3801(3) 0.1147(3) 0.0496(14) Uani 1 1 d . . . N9 N 0.7192(2) 0.4450(3) -0.10505(18) 0.0503(11) Uani 1 1 d . . . C9 C 0.5099(4) 0.3981(4) 0.1763(3) 0.0711(17) Uani 1 1 d . . . H9A H 0.4545 0.4063 0.1731 0.085 Uiso 1 1 calc R . . H9B H 0.5344 0.4421 0.2028 0.085 Uiso 1 1 calc R . . N10 N 1.4218(2) 0.4184(3) -0.61179(19) 0.0531(12) Uani 1 1 d . . . C10 C 0.5305(4) 0.3083(5) 0.2010(3) 0.086(2) Uani 1 1 d . . . H10A H 0.5110 0.3008 0.2382 0.104 Uiso 1 1 calc R . . H10B H 0.5079 0.2637 0.1741 0.104 Uiso 1 1 calc R . . N11 N 1.3998(2) 0.5661(3) -0.6097(2) 0.0628(13) Uani 1 1 d . . . C11 C 0.6160(4) 0.3008(4) 0.2093(3) 0.0789(19) Uani 1 1 d . . . H11A H 0.6368 0.3301 0.2453 0.095 Uiso 1 1 calc R . . H11B H 0.6303 0.2397 0.2131 0.095 Uiso 1 1 calc R . . N12 N 1.3513(3) 0.4819(4) -0.6956(2) 0.0777(16) Uani 1 1 d . . . C12 C 0.7324(4) 0.3249(4) 0.1624(3) 0.0715(18) Uani 1 1 d . . . H12A H 0.7424 0.2629 0.1593 0.086 Uiso 1 1 calc R . . H12B H 0.7586 0.3451 0.1998 0.086 Uiso 1 1 calc R . . N13 N 1.4181(3) 0.6641(3) -0.4723(2) 0.0608(13) Uani 1 1 d . . . C13 C 0.7641(3) 0.3722(4) 0.1139(3) 0.0695(17) Uani 1 1 d . . . H13A H 0.7694 0.4338 0.1231 0.083 Uiso 1 1 calc R . . H13B H 0.8146 0.3493 0.1091 0.083 Uiso 1 1 calc R . . N14 N 1.5260(3) 0.6973(3) -0.51642(19) 0.0546(12) Uani 1 1 d . . . C14 C 0.7099(3) 0.3597(4) 0.0588(3) 0.0609(15) Uani 1 1 d . . . H14A H 0.7307 0.3882 0.0266 0.073 Uiso 1 1 calc R . . H14B H 0.7052 0.2979 0.0499 0.073 Uiso 1 1 calc R . . N15 N 1.4566(3) 0.8107(3) -0.4777(2) 0.0611(13) Uani 1 1 d . . . C15 C 0.6536(3) 0.4671(4) -0.0806(2) 0.0454(13) Uani 1 1 d . . . N16 N 1.6686(2) 0.5366(3) -0.5092(2) 0.0468(11) Uani 1 1 d . . . C16 C 0.5960(3) 0.3382(4) -0.1249(3) 0.0591(15) Uani 1 1 d . . . H16A H 0.5876 0.3569 -0.1656 0.071 Uiso 1 1 calc R . . H16B H 0.5554 0.2975 -0.1188 0.071 Uiso 1 1 calc R . . N17 N 1.5969(2) 0.5325(3) -0.60057(18) 0.0507(11) Uani 1 1 d . . . C17 C 0.6722(3) 0.2933(4) -0.1131(3) 0.0645(16) Uani 1 1 d . . . H17A H 0.6733 0.2434 -0.1388 0.077 Uiso 1 1 calc R . . H17B H 0.6806 0.2729 -0.0728 0.077 Uiso 1 1 calc R . . N18 N 1.7326(2) 0.5542(3) -0.5926(2) 0.0541(12) Uani 1 1 d . . . C18 C 0.7350(3) 0.3576(4) -0.1236(2) 0.0607(16) Uani 1 1 d . . . H18A H 0.7837 0.3382 -0.1025 0.073 Uiso 1 1 calc R . . H18B H 0.7400 0.3583 -0.1650 0.073 Uiso 1 1 calc R . . C19 C 0.7818(3) 0.5052(4) -0.1079(3) 0.0736(18) Uani 1 1 d . . . H19A H 0.7964 0.5042 -0.1471 0.088 Uiso 1 1 calc R . . H19B H 0.8261 0.4866 -0.0808 0.088 Uiso 1 1 calc R . . C20 C 0.7609(3) 0.5972(4) -0.0931(3) 0.0692(17) Uani 1 1 d . . . H20A H 0.8069 0.6328 -0.0851 0.083 Uiso 1 1 calc R . . H20B H 0.7272 0.6230 -0.1255 0.083 Uiso 1 1 calc R . . C21 C 0.7199(3) 0.5917(4) -0.0392(3) 0.0649(16) Uani 1 1 d . . . H21A H 0.7077 0.6502 -0.0271 0.078 Uiso 1 1 calc R . . H21B H 0.7541 0.5652 -0.0074 0.078 Uiso 1 1 calc R . . C22 C 1.3918(3) 0.4883(5) -0.6383(3) 0.0589(16) Uani 1 1 d . . . C23 C 1.4169(4) 0.3340(4) -0.6443(3) 0.0752(18) Uani 1 1 d . . . H23A H 1.4577 0.3317 -0.6689 0.090 Uiso 1 1 calc R . . H23B H 1.4250 0.2864 -0.6164 0.090 Uiso 1 1 calc R . . C24 C 1.3430(4) 0.3217(4) -0.6807(3) 0.084(2) Uani 1 1 d . . . H24A H 1.3015 0.3223 -0.6566 0.100 Uiso 1 1 calc R . . H24B H 1.3422 0.2661 -0.7009 0.100 Uiso 1 1 calc R . . C25 C 1.3328(4) 0.3949(4) -0.7243(3) 0.080(2) Uani 1 1 d . . . H25A H 1.2799 0.3954 -0.7435 0.095 Uiso 1 1 calc R . . H25B H 1.3662 0.3853 -0.7541 0.095 Uiso 1 1 calc R . . C26 C 1.3281(4) 0.5551(5) -0.7300(4) 0.110(3) Uani 1 1 d . . . H26A H 1.2725 0.5608 -0.7328 0.132 Uiso 1 1 calc R . . H26B H 1.3408 0.5455 -0.7693 0.132 Uiso 1 1 calc R . . C27 C 1.3638(5) 0.6368(4) -0.7074(3) 0.103(2) Uani 1 1 d . . . H27A H 1.3362 0.6862 -0.7264 0.124 Uiso 1 1 calc R . . H27B H 1.4169 0.6394 -0.7151 0.124 Uiso 1 1 calc R . . C28 C 1.3605(5) 0.6397(5) -0.6394(3) 0.096(2) Uani 1 1 d . . . H28A H 1.3842 0.6933 -0.6234 0.115 Uiso 1 1 calc R . . H28B H 1.3070 0.6398 -0.6323 0.115 Uiso 1 1 calc R . . C29 C 1.4668(3) 0.7242(3) -0.4882(2) 0.0539(15) Uani 1 1 d . . . C30 C 1.3510(4) 0.6985(4) -0.4487(4) 0.094(2) Uani 1 1 d . . . H30A H 1.3136 0.7188 -0.4809 0.113 Uiso 1 1 calc R . . H30B H 1.3272 0.6519 -0.4289 0.113 Uiso 1 1 calc R . . C31 C 1.3700(5) 0.7690(5) -0.4083(5) 0.130(3) Uani 1 1 d . . . H31A H 1.4058 0.7486 -0.3753 0.156 Uiso 1 1 calc R . . H31B H 1.3237 0.7892 -0.3936 0.156 Uiso 1 1 calc R . . C32 C 1.4053(4) 0.8423(4) -0.4377(3) 0.084(2) Uani 1 1 d . . . H32A H 1.3648 0.8773 -0.4592 0.101 Uiso 1 1 calc R . . H32B H 1.4340 0.8792 -0.4083 0.101 Uiso 1 1 calc R . . C33 C 1.5006(4) 0.8809(4) -0.5000(3) 0.0785(19) Uani 1 1 d . . . H33A H 1.5368 0.9047 -0.4684 0.094 Uiso 1 1 calc R . . H33B H 1.4659 0.9273 -0.5153 0.094 Uiso 1 1 calc R . . C34 C 1.5430(6) 0.8483(5) -0.5467(5) 0.130(3) Uani 1 1 d . . . H34A H 1.5829 0.8898 -0.5530 0.157 Uiso 1 1 calc R . . H34B H 1.5078 0.8434 -0.5829 0.157 Uiso 1 1 calc R . . C35 C 1.5783(3) 0.7627(4) -0.5317(3) 0.0727(18) Uani 1 1 d . . . H35A H 1.6190 0.7702 -0.4990 0.087 Uiso 1 1 calc R . . H35B H 1.6021 0.7420 -0.5649 0.087 Uiso 1 1 calc R . . C36 C 1.6664(3) 0.5417(3) -0.5672(3) 0.0473(13) Uani 1 1 d . . . C37 C 1.7458(3) 0.5373(4) -0.4748(3) 0.0681(16) Uani 1 1 d . . . H37A H 1.7693 0.4802 -0.4763 0.082 Uiso 1 1 calc R . . H37B H 1.7416 0.5507 -0.4341 0.082 Uiso 1 1 calc R . . C38 C 1.7958(3) 0.6048(4) -0.4992(3) 0.0746(18) Uani 1 1 d . . . H38A H 1.7725 0.6620 -0.4975 0.090 Uiso 1 1 calc R . . H38B H 1.8462 0.6063 -0.4757 0.090 Uiso 1 1 calc R . . C39 C 1.8042(3) 0.5830(4) -0.5607(3) 0.0594(15) Uani 1 1 d . . . H39A H 1.8222 0.6340 -0.5798 0.071 Uiso 1 1 calc R . . H39B H 1.8426 0.5374 -0.5612 0.071 Uiso 1 1 calc R . . C40 C 1.7354(3) 0.5423(4) -0.6556(3) 0.0697(17) Uani 1 1 d . . . H40A H 1.7797 0.5066 -0.6609 0.084 Uiso 1 1 calc R . . H40B H 1.7421 0.5987 -0.6733 0.084 Uiso 1 1 calc R . . C41 C 1.6649(4) 0.5007(5) -0.6855(3) 0.088(2) Uani 1 1 d . . . H41A H 1.6618 0.5087 -0.7276 0.106 Uiso 1 1 calc R . . H41B H 1.6658 0.4386 -0.6774 0.106 Uiso 1 1 calc R . . C42 C 1.5977(3) 0.5413(5) -0.6640(3) 0.0734(18) Uani 1 1 d . . . H42A H 1.5511 0.5151 -0.6842 0.088 Uiso 1 1 calc R . . H42B H 1.5968 0.6029 -0.6739 0.088 Uiso 1 1 calc R . . C50 C 0.9412(4) 0.5201(5) -0.3053(3) 0.086(2) Uani 1 1 d . . . C51 C 0.9701(4) 0.5694(6) -0.3558(3) 0.116(3) Uani 1 1 d . . . H51A H 1.0156 0.5415 -0.3659 0.174 Uiso 1 1 calc R . . H51B H 0.9819 0.6286 -0.3440 0.174 Uiso 1 1 calc R . . H51C H 0.9308 0.5692 -0.3892 0.174 Uiso 1 1 calc R . . C52 C 0.8678(4) 0.5648(5) -0.2918(4) 0.105(2) Uani 1 1 d . . . H52A H 0.8810 0.6158 -0.2684 0.158 Uiso 1 1 calc R . . H52B H 0.8389 0.5253 -0.2708 0.158 Uiso 1 1 calc R . . H52C H 0.8371 0.5815 -0.3279 0.158 Uiso 1 1 calc R . . C53 C 0.9145(4) 0.4289(6) -0.3312(4) 0.117(3) Uani 1 1 d . . . H53A H 0.8774 0.4369 -0.3655 0.176 Uiso 1 1 calc R . . H53B H 0.8915 0.3962 -0.3025 0.176 Uiso 1 1 calc R . . H53C H 0.9583 0.3977 -0.3416 0.176 Uiso 1 1 calc R . . C54 C 1.0544(4) 0.6113(5) -0.2321(3) 0.091(2) Uani 1 1 d . . . H54A H 1.0900 0.6015 -0.1966 0.109 Uiso 1 1 calc R . . H54B H 1.0855 0.6234 -0.2631 0.109 Uiso 1 1 calc R . . C55 C 1.0123(5) 0.6894(5) -0.2234(4) 0.109(2) Uani 1 1 d . . . H55A H 0.9828 0.7066 -0.2597 0.164 Uiso 1 1 calc R . . H55B H 1.0478 0.7350 -0.2097 0.164 Uiso 1 1 calc R . . H55C H 0.9781 0.6787 -0.1948 0.164 Uiso 1 1 calc R . . C56 C 0.9748(4) 0.4874(4) -0.1855(3) 0.0817(19) Uani 1 1 d . . . H56A H 1.0184 0.4909 -0.1548 0.098 Uiso 1 1 calc R . . H56B H 0.9382 0.5319 -0.1775 0.098 Uiso 1 1 calc R . . C57 C 0.9366(4) 0.3981(4) -0.1813(4) 0.099(2) Uani 1 1 d . . . H57A H 0.8880 0.3973 -0.2062 0.149 Uiso 1 1 calc R . . H57B H 0.9283 0.3875 -0.1415 0.149 Uiso 1 1 calc R . . H57C H 0.9695 0.3535 -0.1936 0.149 Uiso 1 1 calc R . . C58 C 1.0728(4) 0.4411(5) -0.2606(3) 0.0832(19) Uani 1 1 d . . . H58A H 1.0493 0.3836 -0.2617 0.100 Uiso 1 1 calc R . . H58B H 1.0869 0.4519 -0.2993 0.100 Uiso 1 1 calc R . . C59 C 1.1454(4) 0.4369(5) -0.2190(3) 0.088(2) Uani 1 1 d . . . H59A H 1.1752 0.4888 -0.2227 0.132 Uiso 1 1 calc R . . H59B H 1.1748 0.3867 -0.2278 0.132 Uiso 1 1 calc R . . H59C H 1.1333 0.4325 -0.1796 0.132 Uiso 1 1 calc R . . H00 H 0.5000 0.5000 0.0000 0.025(13) Uiso 1 2 d S . . H01 H 1.5000 0.5000 -0.5000 0.10(3) Uiso 1 2 d S . . 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 N1 0.061(3) 0.044(3) 0.044(3) -0.002(2) 0.005(2) -0.005(2) C1 0.046(3) 0.050(4) 0.052(4) -0.010(3) 0.021(3) -0.007(3) B1 0.073(5) 0.078(5) 0.063(5) 0.012(4) 0.021(4) 0.008(4) Li1 0.051(5) 0.062(5) 0.061(6) 0.003(5) 0.015(4) -0.010(4) N2 0.050(3) 0.049(3) 0.043(3) -0.006(2) 0.008(2) -0.006(2) C2 0.062(4) 0.049(3) 0.083(5) 0.004(3) 0.009(3) -0.005(3) Li2 0.056(5) 0.059(5) 0.057(6) -0.006(5) 0.011(4) -0.007(4) N3 0.057(3) 0.050(3) 0.060(3) -0.014(3) 0.011(2) -0.009(2) C3 0.088(5) 0.057(4) 0.093(6) 0.008(4) 0.018(4) 0.003(3) Li3 0.053(5) 0.057(5) 0.057(6) -0.009(4) 0.010(4) -0.004(4) Li4 0.053(5) 0.066(6) 0.059(6) -0.002(5) 0.016(4) 0.002(4) N4 0.052(3) 0.055(3) 0.040(3) 0.003(2) 0.011(2) -0.001(2) C4 0.066(4) 0.048(4) 0.100(6) -0.004(4) 0.019(4) -0.012(3) N5 0.045(3) 0.053(3) 0.053(3) -0.002(2) 0.004(2) 0.002(2) C5 0.052(3) 0.072(4) 0.077(5) -0.035(4) 0.005(3) -0.007(3) Li5 0.063(6) 0.059(6) 0.070(7) -0.013(5) 0.011(5) -0.010(5) N6 0.073(3) 0.055(3) 0.043(3) 0.010(2) -0.003(3) 0.002(2) C6 0.060(4) 0.085(5) 0.046(4) -0.020(3) 0.002(3) 0.000(3) Li6 0.064(5) 0.047(5) 0.067(6) 0.002(4) 0.007(5) 0.001(4) Li7 0.083(6) 0.043(5) 0.061(6) 0.003(4) 0.023(5) 0.007(4) N7 0.056(3) 0.047(3) 0.044(3) -0.010(2) 0.015(2) -0.005(2) C7 0.052(3) 0.057(3) 0.050(4) -0.003(3) -0.001(3) -0.005(3) Li8 0.059(5) 0.059(6) 0.076(7) 0.006(5) 0.012(5) -0.004(5) N8 0.050(3) 0.053(3) 0.055(3) -0.004(2) 0.013(2) -0.011(2) C8 0.065(4) 0.041(3) 0.044(4) -0.001(3) 0.010(3) -0.009(3) N9 0.039(2) 0.060(3) 0.054(3) 0.000(2) 0.012(2) 0.000(2) C9 0.083(4) 0.077(4) 0.057(4) 0.018(3) 0.022(3) 0.006(3) N10 0.065(3) 0.060(3) 0.034(3) -0.006(2) 0.004(2) -0.011(2) C10 0.104(6) 0.098(5) 0.060(4) 0.014(4) 0.022(4) -0.016(4) N11 0.060(3) 0.061(3) 0.063(3) 0.022(3) -0.009(2) -0.002(2) C11 0.105(6) 0.070(4) 0.061(5) 0.020(3) 0.007(4) 0.012(4) N12 0.059(3) 0.102(4) 0.071(4) 0.026(3) 0.003(3) -0.017(3) C12 0.075(4) 0.066(4) 0.067(4) -0.004(3) -0.014(3) 0.019(3) N13 0.060(3) 0.037(2) 0.090(4) -0.003(2) 0.029(3) -0.003(2) C13 0.051(3) 0.082(4) 0.073(5) -0.014(4) -0.001(3) 0.011(3) N14 0.065(3) 0.038(2) 0.063(3) 0.001(2) 0.017(3) -0.003(2) C14 0.060(4) 0.061(4) 0.062(4) -0.005(3) 0.007(3) 0.008(3) N15 0.070(3) 0.030(3) 0.083(4) -0.002(2) 0.011(3) 0.005(2) C15 0.048(3) 0.053(3) 0.034(3) 0.006(3) 0.003(3) -0.002(3) N16 0.048(3) 0.052(3) 0.040(3) -0.004(2) 0.003(2) -0.001(2) C16 0.056(3) 0.065(4) 0.060(4) -0.011(3) 0.021(3) -0.006(3) N17 0.057(3) 0.058(3) 0.037(3) -0.004(2) 0.007(2) -0.010(2) C17 0.077(4) 0.063(4) 0.055(4) -0.002(3) 0.013(3) 0.005(3) N18 0.052(3) 0.058(3) 0.054(3) -0.006(2) 0.015(2) -0.005(2) C18 0.058(4) 0.075(4) 0.048(4) -0.002(3) 0.004(3) 0.024(3) C19 0.053(3) 0.081(4) 0.089(5) 0.001(4) 0.017(3) 0.005(3) C20 0.051(3) 0.079(4) 0.082(5) 0.013(3) 0.025(3) -0.011(3) C21 0.054(3) 0.065(4) 0.077(5) -0.012(3) 0.011(3) -0.018(3) C22 0.045(3) 0.094(5) 0.036(4) 0.010(4) 0.000(3) -0.019(3) C23 0.088(5) 0.084(5) 0.053(4) -0.012(3) 0.009(4) -0.026(4) C24 0.090(5) 0.079(5) 0.082(5) -0.001(4) 0.013(4) -0.013(4) C25 0.082(4) 0.102(5) 0.054(4) -0.037(4) 0.009(3) -0.027(4) C26 0.105(6) 0.098(6) 0.118(7) 0.028(5) -0.022(5) -0.030(5) C27 0.146(7) 0.071(5) 0.088(6) 0.023(4) -0.002(5) -0.002(5) C28 0.117(6) 0.087(5) 0.082(6) 0.030(4) 0.009(4) 0.006(4) C29 0.055(3) 0.043(4) 0.060(4) -0.002(3) -0.004(3) 0.004(3) C30 0.082(5) 0.063(4) 0.147(7) -0.025(4) 0.046(5) -0.004(4) C31 0.109(6) 0.080(5) 0.221(10) -0.039(6) 0.092(7) -0.002(5) C32 0.059(4) 0.056(4) 0.140(6) -0.022(4) 0.019(4) 0.006(3) C33 0.090(4) 0.041(3) 0.107(6) -0.007(4) 0.021(4) -0.001(3) C34 0.167(8) 0.060(5) 0.175(9) 0.011(5) 0.059(7) -0.022(5) C35 0.072(4) 0.052(4) 0.098(5) 0.021(3) 0.024(4) -0.006(3) C36 0.053(4) 0.034(3) 0.058(4) -0.004(3) 0.016(3) -0.003(2) C37 0.061(4) 0.079(4) 0.062(4) -0.001(3) -0.001(3) -0.011(3) C38 0.057(4) 0.086(4) 0.077(5) 0.008(4) -0.006(3) -0.016(3) C39 0.054(4) 0.057(3) 0.069(5) 0.001(3) 0.014(3) -0.001(3) C40 0.074(4) 0.076(4) 0.064(5) 0.005(3) 0.026(3) -0.010(3) C41 0.106(5) 0.104(5) 0.059(5) -0.017(4) 0.028(4) -0.028(4) C42 0.070(4) 0.105(5) 0.044(4) -0.008(3) 0.004(3) -0.013(4) C50 0.081(5) 0.097(5) 0.083(5) -0.014(4) 0.017(4) -0.010(4) C51 0.107(5) 0.157(7) 0.089(6) 0.040(5) 0.034(5) 0.010(5) C52 0.073(4) 0.119(6) 0.123(7) 0.007(5) 0.012(4) 0.020(4) C53 0.093(5) 0.152(8) 0.099(6) -0.034(5) -0.017(4) 0.016(5) C54 0.093(5) 0.096(6) 0.084(5) 0.015(4) 0.019(4) -0.021(4) C55 0.139(7) 0.070(5) 0.116(7) 0.006(4) 0.009(5) -0.016(5) C56 0.070(4) 0.085(5) 0.091(5) 0.018(4) 0.015(3) 0.001(4) C57 0.101(5) 0.080(5) 0.120(6) 0.012(4) 0.031(5) -0.017(4) C58 0.079(4) 0.097(5) 0.075(5) -0.009(4) 0.015(4) 0.009(4) C59 0.077(4) 0.116(6) 0.068(5) -0.016(4) 0.005(4) 0.016(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.342(7) . ? N1 C2 1.460(7) . ? N1 Li2 2.023(9) . ? N1 Li4 2.023(10) 3_665 ? C1 N2 1.346(6) . ? C1 N3 1.375(6) . ? B1 C50 1.598(10) . ? B1 C58 1.636(10) . ? B1 C56 1.688(10) . ? B1 C54 1.759(10) . ? Li1 N7 1.971(9) . ? Li1 N2 2.010(9) . ? Li1 N4 2.048(10) 3_665 ? Li1 H00 2.135(9) . ? Li1 Li2 2.460(13) . ? Li1 Li3 2.462(12) 3_665 ? Li1 Li4 2.547(12) . ? Li1 Li3 3.404(12) . ? Li1 Li2 3.449(13) 3_665 ? N2 C7 1.464(6) . ? N2 Li3 2.007(9) 3_665 ? C2 C3 1.509(8) . ? Li2 N5 2.026(10) . ? Li2 N7 2.047(10) . ? Li2 H00 2.101(9) . ? Li2 Li3 2.465(12) . ? Li2 Li4 2.517(12) 3_665 ? Li2 Li3 3.359(12) 3_665 ? Li2 Li1 3.449(13) 3_665 ? N3 C4 1.463(7) . ? N3 C5 1.466(7) . ? C3 C4 1.492(8) . ? Li3 N2 2.007(9) 3_665 ? Li3 N5 2.034(9) . ? Li3 H00 2.065(8) . ? Li3 N8 2.025(10) . ? Li3 Li1 2.462(12) 3_665 ? Li3 Li4 2.520(13) . ? Li3 Li2 3.359(12) 3_665 ? Li4 N4 1.997(10) 3_665 ? Li4 N8 2.000(9) . ? Li4 N1 2.023(10) 3_665 ? Li4 H00 2.332(9) . ? Li4 Li2 2.517(12) 3_665 ? N4 C8 1.338(6) . ? N4 C9 1.442(7) . ? N4 Li4 1.997(10) 3_665 ? N4 Li1 2.048(10) 3_665 ? N5 C8 1.350(6) . ? N5 C14 1.464(6) . ? C5 C6 1.490(8) . ? Li5 N14 2.010(10) . ? Li5 N11 2.036(10) . ? Li5 N17 2.004(10) . ? Li5 Li8 2.497(13) . ? Li5 Li7 2.499(14) . ? Li5 Li6 2.513(13) . ? N6 C8 1.371(7) . ? N6 C12 1.457(7) . ? N6 C11 1.459(7) . ? C6 C7 1.497(7) . ? Li6 N11 1.983(11) . ? Li6 N13 2.005(10) . ? Li6 N16 2.042(10) 3_864 ? Li6 Li7 2.456(12) 3_864 ? Li6 Li8 2.506(14) 3_864 ? Li6 Li8 3.402(13) . ? Li6 Li7 3.489(13) . ? Li7 N14 2.037(10) . ? Li7 N16 1.984(10) . ? Li7 N10 1.999(10) 3_864 ? Li7 Li6 2.456(12) 3_864 ? Li7 Li8 2.496(13) 3_864 ? Li7 Li8 3.457(13) . ? N7 C15 1.338(6) . ? N7 C16 1.469(6) . ? Li8 N10 1.985(10) . ? Li8 N13 2.021(10) 3_864 ? Li8 N17 2.024(10) . ? Li8 Li7 2.496(13) 3_864 ? Li8 Li6 2.506(14) 3_864 ? Li8 C22 2.770(11) . ? N8 C15 1.343(6) . ? N8 C21 1.446(6) . ? N9 C15 1.385(6) . ? N9 C19 1.440(7) . ? N9 C18 1.442(6) . ? C9 C10 1.514(8) . ? N10 C22 1.307(7) . ? N10 C23 1.491(7) . ? N10 Li7 1.999(10) 3_864 ? C10 C11 1.486(9) . ? N11 C22 1.359(7) . ? N11 C28 1.444(8) . ? N12 C26 1.402(8) . ? N12 C22 1.414(7) . ? N12 C25 1.504(8) . ? C12 C13 1.498(8) . ? N13 C29 1.338(7) . ? N13 C30 1.456(7) . ? N13 Li8 2.021(10) 3_864 ? C13 C14 1.491(8) . ? N14 C29 1.358(7) . ? N14 C35 1.432(7) . ? N15 C29 1.362(6) . ? N15 C32 1.451(7) . ? N15 C33 1.456(7) . ? N16 C36 1.335(6) . ? N16 C37 1.472(7) . ? N16 Li6 2.042(10) 3_864 ? C16 C17 1.491(7) . ? N17 C36 1.355(6) . ? N17 C42 1.468(7) . ? C17 C18 1.518(8) . ? N18 C36 1.378(6) . ? N18 C39 1.433(7) . ? N18 C40 1.469(7) . ? C19 C20 1.506(8) . ? C20 C21 1.515(8) . ? C23 C24 1.455(8) . ? C24 C25 1.500(9) . ? C26 C27 1.464(10) . ? C27 C28 1.575(10) . ? C30 C31 1.435(10) . ? C31 C32 1.487(10) . ? C33 C34 1.470(10) . ? C34 C35 1.471(9) . ? C37 C38 1.509(8) . ? C38 C39 1.482(8) . ? C40 C41 1.476(8) . ? C41 C42 1.473(9) . ? C50 C52 1.523(9) . ? C50 C51 1.528(10) . ? C50 C53 1.566(10) . ? C54 C55 1.433(10) . ? C56 C57 1.532(9) . ? C58 C59 1.486(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 116.7(4) . . ? C1 N1 Li2 114.2(4) . . ? C2 N1 Li2 111.1(4) . . ? C1 N1 Li4 118.8(4) . 3_665 ? C2 N1 Li4 112.5(4) . 3_665 ? Li2 N1 Li4 76.9(4) . 3_665 ? N1 C1 N2 118.1(4) . . ? N1 C1 N3 121.1(5) . . ? N2 C1 N3 120.7(5) . . ? C50 B1 C58 112.0(6) . . ? C50 B1 C56 115.9(5) . . ? C58 B1 C56 107.9(5) . . ? C50 B1 C54 112.7(5) . . ? C58 B1 C54 106.3(5) . . ? C56 B1 C54 101.2(5) . . ? N7 Li1 N2 118.5(5) . . ? N7 Li1 N4 121.9(4) . 3_665 ? N2 Li1 N4 117.8(4) . 3_665 ? N7 Li1 H00 94.9(4) . . ? N2 Li1 H00 93.9(4) . . ? N4 Li1 H00 94.3(4) 3_665 . ? N7 Li1 Li2 53.7(3) . . ? N2 Li1 Li2 85.9(4) . . ? N4 Li1 Li2 143.0(5) 3_665 . ? H00 Li1 Li2 53.9(3) . . ? N7 Li1 Li3 139.7(5) . 3_665 ? N2 Li1 Li3 52.1(3) . 3_665 ? N4 Li1 Li3 87.6(4) 3_665 3_665 ? H00 Li1 Li3 52.8(3) . 3_665 ? Li2 Li1 Li3 86.1(4) . 3_665 ? N7 Li1 Li4 88.5(4) . . ? N2 Li1 Li4 144.4(5) . . ? N4 Li1 Li4 50.1(3) 3_665 . ? H00 Li1 Li4 58.9(3) . . ? Li2 Li1 Li4 93.8(4) . . ? Li3 Li1 Li4 92.3(4) 3_665 . ? N7 Li1 Li3 63.6(3) . . ? N2 Li1 Li3 122.0(4) . . ? N4 Li1 Li3 97.1(4) 3_665 . ? H00 Li1 Li3 35.18(19) . . ? Li2 Li1 Li3 46.3(3) . . ? Li3 Li1 Li3 88.0(4) 3_665 . ? Li4 Li1 Li3 47.5(3) . . ? N7 Li1 Li2 121.8(4) . 3_665 ? N2 Li1 Li2 97.7(3) . 3_665 ? N4 Li1 Li2 61.5(3) 3_665 3_665 ? H00 Li1 Li2 35.2(2) . 3_665 ? Li2 Li1 Li2 89.0(4) . 3_665 ? Li3 Li1 Li2 45.6(3) 3_665 3_665 ? Li4 Li1 Li2 46.7(3) . 3_665 ? Li3 Li1 Li2 58.7(3) . 3_665 ? C1 N2 C7 116.8(4) . . ? C1 N2 Li3 114.0(4) . 3_665 ? C7 N2 Li3 112.1(4) . 3_665 ? C1 N2 Li1 118.2(4) . . ? C7 N2 Li1 113.4(4) . . ? Li3 N2 Li1 75.6(4) 3_665 . ? N1 C2 C3 110.6(5) . . ? N1 Li2 N5 122.5(5) . . ? N1 Li2 N7 119.3(5) . . ? N5 Li2 N7 115.8(4) . . ? N1 Li2 H00 96.9(4) . . ? N5 Li2 H00 94.8(4) . . ? N7 Li2 H00 93.7(4) . . ? N1 Li2 Li1 89.7(4) . . ? N5 Li2 Li1 140.2(5) . . ? N7 Li2 Li1 50.9(3) . . ? H00 Li2 Li1 55.2(3) . . ? N1 Li2 Li3 143.9(5) . . ? N5 Li2 Li3 52.8(3) . . ? N7 Li2 Li3 85.6(4) . . ? H00 Li2 Li3 53.1(3) . . ? Li1 Li2 Li3 87.5(4) . . ? N1 Li2 Li4 51.5(3) . 3_665 ? N5 Li2 Li4 89.2(4) . 3_665 ? N7 Li2 Li4 146.1(5) . 3_665 ? H00 Li2 Li4 59.9(3) . 3_665 ? Li1 Li2 Li4 95.2(4) . 3_665 ? Li3 Li2 Li4 93.0(4) . 3_665 ? N1 Li2 Li3 63.7(3) . 3_665 ? N5 Li2 Li3 123.3(4) . 3_665 ? N7 Li2 Li3 97.8(4) . 3_665 ? H00 Li2 Li3 35.9(2) . 3_665 ? Li1 Li2 Li3 47.0(3) . 3_665 ? Li3 Li2 Li3 89.0(3) . 3_665 ? Li4 Li2 Li3 48.2(3) 3_665 3_665 ? N1 Li2 Li1 98.7(3) . 3_665 ? N5 Li2 Li1 63.6(3) . 3_665 ? N7 Li2 Li1 121.9(4) . 3_665 ? H00 Li2 Li1 35.8(2) . 3_665 ? Li1 Li2 Li1 91.0(4) . 3_665 ? Li3 Li2 Li1 45.5(3) . 3_665 ? Li4 Li2 Li1 47.4(3) 3_665 3_665 ? Li3 Li2 Li1 60.0(3) 3_665 3_665 ? C1 N3 C4 123.0(5) . . ? C1 N3 C5 122.9(5) . . ? C4 N3 C5 114.1(5) . . ? C4 C3 C2 108.9(5) . . ? N2 Li3 N5 116.8(5) 3_665 . ? N2 Li3 H00 96.2(4) 3_665 . ? N5 Li3 H00 95.7(4) . . ? N2 Li3 N8 121.7(5) 3_665 . ? N5 Li3 N8 117.9(4) . . ? H00 Li3 N8 96.8(4) . . ? N2 Li3 Li1 52.3(3) 3_665 3_665 ? N5 Li3 Li1 87.6(4) . 3_665 ? H00 Li3 Li1 55.5(3) . 3_665 ? N8 Li3 Li1 145.6(5) . 3_665 ? N2 Li3 Li2 141.1(5) 3_665 . ? N5 Li3 Li2 52.5(3) . . ? H00 Li3 Li2 54.4(3) . . ? N8 Li3 Li2 89.6(4) . . ? Li1 Li3 Li2 88.9(4) 3_665 . ? N2 Li3 Li4 90.0(4) 3_665 . ? N5 Li3 Li4 146.7(5) . . ? H00 Li3 Li4 60.2(3) . . ? N8 Li3 Li4 50.8(3) . . ? Li1 Li3 Li4 95.0(4) 3_665 . ? Li2 Li3 Li4 94.3(4) . . ? N2 Li3 Li2 64.0(3) 3_665 3_665 ? N5 Li3 Li2 124.7(4) . 3_665 ? H00 Li3 Li2 36.6(2) . 3_665 ? N8 Li3 Li2 98.7(4) . 3_665 ? Li1 Li3 Li2 46.9(3) 3_665 3_665 ? Li2 Li3 Li2 91.0(3) . 3_665 ? Li4 Li3 Li2 48.1(3) . 3_665 ? N2 Li3 Li1 125.0(4) 3_665 . ? N5 Li3 Li1 98.7(3) . . ? H00 Li3 Li1 36.6(2) . . ? N8 Li3 Li1 63.1(3) . . ? Li1 Li3 Li1 92.0(4) 3_665 . ? Li2 Li3 Li1 46.2(3) . . ? Li4 Li3 Li1 48.1(3) . . ? Li2 Li3 Li1 61.3(3) 3_665 . ? N4 Li4 N8 121.2(5) 3_665 . ? N4 Li4 N1 120.0(4) 3_665 3_665 ? N8 Li4 N1 118.8(5) . 3_665 ? N4 Li4 H00 89.9(3) 3_665 . ? N8 Li4 H00 89.5(4) . . ? N1 Li4 H00 90.0(3) 3_665 . ? N4 Li4 Li2 84.4(4) 3_665 3_665 ? N8 Li4 Li2 134.9(5) . 3_665 ? N1 Li4 Li2 51.5(3) 3_665 3_665 ? H00 Li4 Li2 51.2(3) . 3_665 ? N4 Li4 Li3 135.3(5) 3_665 . ? N8 Li4 Li3 51.7(3) . . ? N1 Li4 Li3 83.8(4) 3_665 . ? H00 Li4 Li3 50.2(3) . . ? Li2 Li4 Li3 83.6(4) 3_665 . ? N4 Li4 Li1 51.9(3) 3_665 . ? N8 Li4 Li1 84.2(4) . . ? N1 Li4 Li1 136.8(5) 3_665 . ? H00 Li4 Li1 51.7(3) . . ? Li2 Li4 Li1 85.9(4) 3_665 . ? Li3 Li4 Li1 84.4(4) . . ? C8 N4 C9 115.2(4) . . ? C8 N4 Li4 120.5(4) . 3_665 ? C9 N4 Li4 112.5(4) . 3_665 ? C8 N4 Li1 115.4(4) . 3_665 ? C9 N4 Li1 109.4(4) . 3_665 ? Li4 N4 Li1 78.1(4) 3_665 3_665 ? N3 C4 C3 111.8(5) . . ? C8 N5 C14 116.1(4) . . ? C8 N5 Li2 114.7(4) . . ? C14 N5 Li2 114.4(4) . . ? C8 N5 Li3 116.4(4) . . ? C14 N5 Li3 113.9(4) . . ? Li2 N5 Li3 74.8(4) . . ? N3 C5 C6 111.2(4) . . ? N14 Li5 N11 119.9(5) . . ? N14 Li5 N17 121.8(5) . . ? N11 Li5 N17 118.0(5) . . ? N14 Li5 Li8 139.4(5) . . ? N11 Li5 Li8 84.0(4) . . ? N17 Li5 Li8 52.0(3) . . ? N14 Li5 Li7 52.4(3) . . ? N11 Li5 Li7 138.2(5) . . ? N17 Li5 Li7 87.0(4) . . ? Li8 Li5 Li7 87.6(4) . . ? N14 Li5 Li6 86.8(4) . . ? N11 Li5 Li6 50.4(3) . . ? N17 Li5 Li6 137.5(5) . . ? Li8 Li5 Li6 85.5(4) . . ? Li7 Li5 Li6 88.2(4) . . ? C8 N6 C12 123.1(5) . . ? C8 N6 C11 122.2(5) . . ? C12 N6 C11 114.7(5) . . ? C5 C6 C7 109.1(5) . . ? N11 Li6 N13 121.4(5) . . ? N11 Li6 N16 120.9(5) . 3_864 ? N13 Li6 N16 115.9(5) . 3_864 ? N11 Li6 Li7 89.5(4) . 3_864 ? N13 Li6 Li7 140.1(5) . 3_864 ? N16 Li6 Li7 51.4(3) 3_864 3_864 ? N11 Li6 Li8 143.3(5) . 3_864 ? N13 Li6 Li8 51.8(3) . 3_864 ? N16 Li6 Li8 85.1(4) 3_864 3_864 ? Li7 Li6 Li8 88.3(4) 3_864 3_864 ? N11 Li6 Li5 52.2(3) . . ? N13 Li6 Li5 87.6(4) . . ? N16 Li6 Li5 145.3(5) 3_864 . ? Li7 Li6 Li5 94.1(4) 3_864 . ? Li8 Li6 Li5 91.4(4) 3_864 . ? N11 Li6 Li8 62.7(3) . . ? N13 Li6 Li8 122.2(4) . . ? N16 Li6 Li8 98.4(3) 3_864 . ? Li7 Li6 Li8 47.1(3) 3_864 . ? Li8 Li6 Li8 89.9(4) 3_864 . ? Li5 Li6 Li8 47.0(3) . . ? N11 Li6 Li7 97.8(4) . . ? N13 Li6 Li7 62.3(3) . . ? N16 Li6 Li7 121.3(4) 3_864 . ? Li7 Li6 Li7 91.1(4) 3_864 . ? Li8 Li6 Li7 45.7(3) 3_864 . ? Li5 Li6 Li7 45.7(3) . . ? Li8 Li6 Li7 60.2(3) . . ? N14 Li7 N16 120.5(5) . . ? N14 Li7 N10 117.9(5) . 3_864 ? N16 Li7 N10 120.0(5) . 3_864 ? N14 Li7 Li6 143.5(5) . 3_864 ? N16 Li7 Li6 53.5(3) . 3_864 ? N10 Li7 Li6 86.0(4) 3_864 3_864 ? N14 Li7 Li8 88.4(4) . 3_864 ? N16 Li7 Li8 140.1(5) . 3_864 ? N10 Li7 Li8 51.0(3) 3_864 3_864 ? Li6 Li7 Li8 86.8(4) 3_864 3_864 ? N14 Li7 Li5 51.4(3) . . ? N16 Li7 Li5 87.3(4) . . ? N10 Li7 Li5 142.9(5) 3_864 . ? Li6 Li7 Li5 92.6(4) 3_864 . ? Li8 Li7 Li5 91.9(4) 3_864 . ? N14 Li7 Li8 97.3(4) . . ? N16 Li7 Li8 62.6(3) . . ? N10 Li7 Li8 121.7(4) 3_864 . ? Li6 Li7 Li8 46.4(3) 3_864 . ? Li8 Li7 Li8 88.8(4) 3_864 . ? Li5 Li7 Li8 46.2(3) . . ? N14 Li7 Li6 62.6(3) . . ? N16 Li7 Li6 120.8(4) . . ? N10 Li7 Li6 96.8(4) 3_864 . ? Li6 Li7 Li6 88.9(4) 3_864 . ? Li8 Li7 Li6 45.9(3) 3_864 . ? Li5 Li7 Li6 46.1(3) . . ? Li8 Li7 Li6 58.7(3) . . ? C15 N7 C16 116.3(4) . . ? C15 N7 Li1 119.0(4) . . ? C16 N7 Li1 113.9(4) . . ? C15 N7 Li2 114.0(4) . . ? C16 N7 Li2 111.4(4) . . ? Li1 N7 Li2 75.5(4) . . ? N2 C7 C6 110.5(4) . . ? N10 Li8 N13 117.5(5) . 3_864 ? N10 Li8 N17 122.0(5) . . ? N13 Li8 N17 118.4(5) 3_864 . ? N10 Li8 Li5 90.3(4) . . ? N13 Li8 Li5 142.7(5) 3_864 . ? N17 Li8 Li5 51.3(3) . . ? N10 Li8 Li7 51.5(3) . 3_864 ? N13 Li8 Li7 86.5(4) 3_864 3_864 ? N17 Li8 Li7 144.7(5) . 3_864 ? Li5 Li8 Li7 93.5(4) . 3_864 ? N10 Li8 Li6 139.9(5) . 3_864 ? N13 Li8 Li6 51.2(3) 3_864 3_864 ? N17 Li8 Li6 89.2(4) . 3_864 ? Li5 Li8 Li6 91.5(4) . 3_864 ? Li7 Li8 Li6 88.5(4) 3_864 3_864 ? N10 Li8 C22 25.8(2) . . ? N13 Li8 C22 143.1(4) 3_864 . ? N17 Li8 C22 97.6(4) . . ? Li5 Li8 C22 66.6(3) . . ? Li7 Li8 C22 65.7(3) 3_864 . ? Li6 Li8 C22 143.7(5) 3_864 . ? N10 Li8 Li6 62.8(3) . . ? N13 Li8 Li6 122.1(4) 3_864 . ? N17 Li8 Li6 98.7(4) . . ? Li5 Li8 Li6 47.4(3) . . ? Li7 Li8 Li6 46.1(3) 3_864 . ? Li6 Li8 Li6 90.1(4) 3_864 . ? C22 Li8 Li6 53.6(3) . . ? N10 Li8 Li7 123.7(4) . . ? N13 Li8 Li7 96.5(4) 3_864 . ? N17 Li8 Li7 63.2(3) . . ? Li5 Li8 Li7 46.2(3) . . ? Li7 Li8 Li7 91.2(4) 3_864 . ? Li6 Li8 Li7 45.2(3) 3_864 . ? C22 Li8 Li7 107.3(4) . . ? Li6 Li8 Li7 61.1(3) . . ? C15 N8 C21 116.1(4) . . ? C15 N8 Li4 121.3(4) . . ? C21 N8 Li4 115.8(4) . . ? C15 N8 Li3 111.4(4) . . ? C21 N8 Li3 106.6(4) . . ? Li4 N8 Li3 77.5(4) . . ? N4 C8 N5 117.1(5) . . ? N4 C8 N6 121.7(5) . . ? N5 C8 N6 121.2(5) . . ? C15 N9 C19 122.5(4) . . ? C15 N9 C18 123.2(4) . . ? C19 N9 C18 113.9(4) . . ? N4 C9 C10 111.3(5) . . ? C22 N10 C23 118.9(5) . . ? C22 N10 Li8 112.9(4) . . ? C23 N10 Li8 108.7(5) . . ? C22 N10 Li7 118.7(4) . 3_864 ? C23 N10 Li7 112.3(4) . 3_864 ? Li8 N10 Li7 77.6(4) . 3_864 ? C11 C10 C9 107.7(5) . . ? C22 N11 C28 116.5(5) . . ? C22 N11 Li6 115.2(4) . . ? C28 N11 Li6 114.0(5) . . ? C22 N11 Li5 115.8(4) . . ? C28 N11 Li5 112.0(5) . . ? Li6 N11 Li5 77.4(4) . . ? N6 C11 C10 111.9(5) . . ? C26 N12 C22 122.9(6) . . ? C26 N12 C25 115.5(6) . . ? C22 N12 C25 121.5(5) . . ? N6 C12 C13 111.7(5) . . ? C29 N13 C30 115.2(4) . . ? C29 N13 Li6 118.8(4) . . ? C30 N13 Li6 112.3(5) . . ? C29 N13 Li8 114.4(4) . 3_864 ? C30 N13 Li8 113.6(5) . 3_864 ? Li6 N13 Li8 77.0(4) . 3_864 ? C14 C13 C12 108.4(5) . . ? C29 N14 C35 117.2(4) . . ? C29 N14 Li7 111.9(4) . . ? C35 N14 Li7 109.8(4) . . ? C29 N14 Li5 119.0(4) . . ? C35 N14 Li5 115.0(5) . . ? Li7 N14 Li5 76.3(4) . . ? N5 C14 C13 111.7(5) . . ? C29 N15 C32 123.0(5) . . ? C29 N15 C33 124.6(5) . . ? C32 N15 C33 112.2(5) . . ? N8 C15 N7 117.9(4) . . ? N8 C15 N9 121.7(5) . . ? N7 C15 N9 120.4(5) . . ? C36 N16 C37 116.1(4) . . ? C36 N16 Li7 117.5(4) . . ? C37 N16 Li7 116.0(5) . . ? C36 N16 Li6 118.5(4) . 3_864 ? C37 N16 Li6 106.6(4) . 3_864 ? Li7 N16 Li6 75.2(4) . 3_864 ? N7 C16 C17 111.5(4) . . ? C36 N17 C42 115.3(4) . . ? C36 N17 Li5 116.0(4) . . ? C42 N17 Li5 112.4(5) . . ? C36 N17 Li8 114.9(4) . . ? C42 N17 Li8 116.0(4) . . ? Li5 N17 Li8 76.6(4) . . ? C16 C17 C18 108.6(5) . . ? C36 N18 C39 123.6(5) . . ? C36 N18 C40 122.8(5) . . ? C39 N18 C40 113.6(4) . . ? N9 C18 C17 112.6(4) . . ? N9 C19 C20 112.3(4) . . ? C21 C20 C19 106.8(5) . . ? C20 C21 N8 111.9(5) . . ? N10 C22 N11 118.9(5) . . ? N10 C22 N12 119.9(6) . . ? N11 C22 N12 121.2(6) . . ? N10 C22 Li8 41.3(3) . . ? N11 C22 Li8 88.5(4) . . ? N12 C22 Li8 139.8(5) . . ? C24 C23 N10 112.9(5) . . ? C23 C24 C25 107.8(5) . . ? C24 C25 N12 111.7(5) . . ? N12 C26 C27 113.9(6) . . ? C26 C27 C28 108.0(6) . . ? N11 C28 C27 111.6(6) . . ? N13 C29 N15 121.2(5) . . ? N13 C29 N14 118.3(4) . . ? N15 C29 N14 120.5(5) . . ? C31 C30 N13 112.7(6) . . ? C30 C31 C32 110.4(8) . . ? N15 C32 C31 111.4(5) . . ? N15 C33 C34 110.4(5) . . ? C33 C34 C35 111.6(7) . . ? C34 C35 N14 114.8(5) . . ? N17 C36 N16 117.7(4) . . ? N17 C36 N18 121.1(5) . . ? N16 C36 N18 121.2(5) . . ? N16 C37 C38 109.9(5) . . ? C39 C38 C37 109.7(5) . . ? N18 C39 C38 111.5(4) . . ? N18 C40 C41 112.3(5) . . ? C42 C41 C40 108.3(5) . . ? C41 C42 N17 114.2(5) . . ? C52 C50 C51 107.7(6) . . ? C52 C50 C53 105.2(6) . . ? C51 C50 C53 105.2(6) . . ? C52 C50 B1 113.7(6) . . ? C51 C50 B1 112.0(6) . . ? C53 C50 B1 112.3(6) . . ? C55 C54 B1 121.0(6) . . ? C57 C56 B1 116.8(6) . . ? C59 C58 B1 119.6(6) . . ? 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 C2 N1 C1 N2 -173.1(4) . . . . ? Li2 N1 C1 N2 -41.2(6) . . . . ? Li4 N1 C1 N2 46.8(6) 3_665 . . . ? C2 N1 C1 N3 7.7(7) . . . . ? Li2 N1 C1 N3 139.7(5) . . . . ? Li4 N1 C1 N3 -132.4(5) 3_665 . . . ? N1 C1 N2 C7 -175.5(4) . . . . ? N3 C1 N2 C7 3.7(6) . . . . ? N1 C1 N2 Li3 -42.1(6) . . . 3_665 ? N3 C1 N2 Li3 137.0(4) . . . 3_665 ? N1 C1 N2 Li1 43.8(6) . . . . ? N3 C1 N2 Li1 -137.0(5) . . . . ? N7 Li1 N2 C1 22.8(7) . . . . ? N4 Li1 N2 C1 -171.8(4) 3_665 . . . ? H00 Li1 N2 C1 -74.9(5) . . . . ? Li2 Li1 N2 C1 -21.6(5) . . . . ? Li3 Li1 N2 C1 -109.8(5) 3_665 . . . ? Li4 Li1 N2 C1 -112.4(8) . . . . ? Li3 Li1 N2 C1 -52.3(6) . . . . ? Li2 Li1 N2 C1 -110.1(4) 3_665 . . . ? N7 Li1 N2 C7 -119.2(5) . . . . ? N4 Li1 N2 C7 46.2(6) 3_665 . . . ? H00 Li1 N2 C7 143.1(4) . . . . ? Li2 Li1 N2 C7 -163.6(4) . . . . ? Li3 Li1 N2 C7 108.2(5) 3_665 . . . ? Li4 Li1 N2 C7 105.6(8) . . . . ? Li3 Li1 N2 C7 165.7(4) . . . . ? Li2 Li1 N2 C7 108.0(4) 3_665 . . . ? N7 Li1 N2 Li3 132.5(6) . . . 3_665 ? N4 Li1 N2 Li3 -62.0(5) 3_665 . . 3_665 ? H00 Li1 N2 Li3 34.9(4) . . . 3_665 ? Li2 Li1 N2 Li3 88.2(4) . . . 3_665 ? Li4 Li1 N2 Li3 -2.7(8) . . . 3_665 ? Li3 Li1 N2 Li3 57.5(5) . . . 3_665 ? Li2 Li1 N2 Li3 -0.3(4) 3_665 . . 3_665 ? C1 N1 C2 C3 -44.0(7) . . . . ? Li2 N1 C2 C3 -177.4(5) . . . . ? Li4 N1 C2 C3 98.5(6) 3_665 . . . ? C1 N1 Li2 N5 174.1(5) . . . . ? C2 N1 Li2 N5 -51.3(7) . . . . ? Li4 N1 Li2 N5 58.1(5) 3_665 . . . ? C1 N1 Li2 N7 -24.2(7) . . . . ? C2 N1 Li2 N7 110.4(6) . . . . ? Li4 N1 Li2 N7 -140.3(6) 3_665 . . . ? C1 N1 Li2 H00 73.9(5) . . . . ? C2 N1 Li2 H00 -151.5(4) . . . . ? Li4 N1 Li2 H00 -42.1(4) 3_665 . . . ? C1 N1 Li2 Li1 19.1(5) . . . . ? C2 N1 Li2 Li1 153.7(4) . . . . ? Li4 N1 Li2 Li1 -96.9(4) 3_665 . . . ? C1 N1 Li2 Li3 104.3(9) . . . . ? C2 N1 Li2 Li3 -121.1(8) . . . . ? Li4 N1 Li2 Li3 -11.7(9) 3_665 . . . ? C1 N1 Li2 Li4 116.0(5) . . . 3_665 ? C2 N1 Li2 Li4 -109.4(5) . . . 3_665 ? C1 N1 Li2 Li3 59.8(4) . . . 3_665 ? C2 N1 Li2 Li3 -165.6(4) . . . 3_665 ? Li4 N1 Li2 Li3 -56.2(3) 3_665 . . 3_665 ? C1 N1 Li2 Li1 110.1(4) . . . 3_665 ? C2 N1 Li2 Li1 -115.3(4) . . . 3_665 ? Li4 N1 Li2 Li1 -6.0(4) 3_665 . . 3_665 ? N7 Li1 Li2 N1 -129.5(4) . . . . ? N2 Li1 Li2 N1 0.8(4) . . . . ? N4 Li1 Li2 N1 133.9(7) 3_665 . . . ? H00 Li1 Li2 N1 98.6(3) . . . . ? Li3 Li1 Li2 N1 53.1(4) 3_665 . . . ? Li4 Li1 Li2 N1 145.1(4) . . . . ? Li3 Li1 Li2 N1 144.1(5) . . . . ? Li2 Li1 Li2 N1 98.6(3) 3_665 . . . ? N7 Li1 Li2 N5 84.3(7) . . . . ? N2 Li1 Li2 N5 -145.4(7) . . . . ? N4 Li1 Li2 N5 -12.3(12) 3_665 . . . ? H00 Li1 Li2 N5 -47.6(6) . . . . ? Li3 Li1 Li2 N5 -93.1(7) 3_665 . . . ? Li4 Li1 Li2 N5 -1.1(8) . . . . ? Li3 Li1 Li2 N5 -2.2(6) . . . . ? Li2 Li1 Li2 N5 -47.6(6) 3_665 . . . ? N2 Li1 Li2 N7 130.3(4) . . . . ? N4 Li1 Li2 N7 -96.6(7) 3_665 . . . ? H00 Li1 Li2 N7 -131.9(4) . . . . ? Li3 Li1 Li2 N7 -177.4(5) 3_665 . . . ? Li4 Li1 Li2 N7 -85.4(4) . . . . ? Li3 Li1 Li2 N7 -86.5(4) . . . . ? Li2 Li1 Li2 N7 -131.9(4) 3_665 . . . ? N7 Li1 Li2 H00 131.9(4) . . . . ? N2 Li1 Li2 H00 -97.8(3) . . . . ? N4 Li1 Li2 H00 35.3(7) 3_665 . . . ? Li3 Li1 Li2 H00 -45.6(3) 3_665 . . . ? Li4 Li1 Li2 H00 46.5(3) . . . . ? Li3 Li1 Li2 H00 45.4(3) . . . . ? Li2 Li1 Li2 H00 0.0 3_665 . . . ? N7 Li1 Li2 Li3 86.5(4) . . . . ? N2 Li1 Li2 Li3 -143.2(4) . . . . ? N4 Li1 Li2 Li3 -10.1(8) 3_665 . . . ? H00 Li1 Li2 Li3 -45.4(3) . . . . ? Li3 Li1 Li2 Li3 -91.0(4) 3_665 . . . ? Li4 Li1 Li2 Li3 1.1(4) . . . . ? Li2 Li1 Li2 Li3 -45.4(3) 3_665 . . . ? N7 Li1 Li2 Li4 179.2(5) . . . 3_665 ? N2 Li1 Li2 Li4 -50.5(4) . . . 3_665 ? N4 Li1 Li2 Li4 82.6(8) 3_665 . . 3_665 ? H00 Li1 Li2 Li4 47.3(3) . . . 3_665 ? Li3 Li1 Li2 Li4 1.8(4) 3_665 . . 3_665 ? Li4 Li1 Li2 Li4 93.8(4) . . . 3_665 ? Li3 Li1 Li2 Li4 92.7(4) . . . 3_665 ? Li2 Li1 Li2 Li4 47.3(3) 3_665 . . 3_665 ? N7 Li1 Li2 Li3 177.4(5) . . . 3_665 ? N2 Li1 Li2 Li3 -52.3(3) . . . 3_665 ? N4 Li1 Li2 Li3 80.8(7) 3_665 . . 3_665 ? H00 Li1 Li2 Li3 45.6(3) . . . 3_665 ? Li4 Li1 Li2 Li3 92.0(4) . . . 3_665 ? Li3 Li1 Li2 Li3 91.0(4) . . . 3_665 ? Li2 Li1 Li2 Li3 45.6(3) 3_665 . . 3_665 ? N7 Li1 Li2 Li1 131.9(4) . . . 3_665 ? N2 Li1 Li2 Li1 -97.8(3) . . . 3_665 ? N4 Li1 Li2 Li1 35.3(7) 3_665 . . 3_665 ? H00 Li1 Li2 Li1 0.0 . . . 3_665 ? Li3 Li1 Li2 Li1 -45.6(3) 3_665 . . 3_665 ? Li4 Li1 Li2 Li1 46.5(3) . . . 3_665 ? Li3 Li1 Li2 Li1 45.4(3) . . . 3_665 ? Li2 Li1 Li2 Li1 0.0 3_665 . . 3_665 ? N1 C1 N3 C4 11.6(7) . . . . ? N2 C1 N3 C4 -167.5(5) . . . . ? N1 C1 N3 C5 -165.4(4) . . . . ? N2 C1 N3 C5 15.4(7) . . . . ? N1 C2 C3 C4 61.0(6) . . . . ? N1 Li2 Li3 N2 8.4(14) . . . 3_665 ? N5 Li2 Li3 N2 -87.4(8) . . . 3_665 ? N7 Li2 Li3 N2 145.3(7) . . . 3_665 ? H00 Li2 Li3 N2 47.4(7) . . . 3_665 ? Li1 Li2 Li3 N2 94.4(8) . . . 3_665 ? Li4 Li2 Li3 N2 -0.7(9) 3_665 . . 3_665 ? Li3 Li2 Li3 N2 47.4(7) 3_665 . . 3_665 ? Li1 Li2 Li3 N2 0.5(6) 3_665 . . 3_665 ? N1 Li2 Li3 N5 95.8(9) . . . . ? N7 Li2 Li3 N5 -127.3(4) . . . . ? H00 Li2 Li3 N5 134.8(4) . . . . ? Li1 Li2 Li3 N5 -178.2(4) . . . . ? Li4 Li2 Li3 N5 86.7(4) 3_665 . . . ? Li3 Li2 Li3 N5 134.8(4) 3_665 . . . ? Li1 Li2 Li3 N5 87.9(4) 3_665 . . . ? N1 Li2 Li3 H00 -38.9(8) . . . . ? N5 Li2 Li3 H00 -134.8(4) . . . . ? N7 Li2 Li3 H00 97.9(4) . . . . ? Li1 Li2 Li3 H00 47.0(3) . . . . ? Li4 Li2 Li3 H00 -48.1(3) 3_665 . . . ? Li3 Li2 Li3 H00 0.0 3_665 . . . ? Li1 Li2 Li3 H00 -46.9(3) 3_665 . . . ? N1 Li2 Li3 N8 -137.6(8) . . . . ? N5 Li2 Li3 N8 126.5(4) . . . . ? N7 Li2 Li3 N8 -0.8(4) . . . . ? H00 Li2 Li3 N8 -98.7(4) . . . . ? Li1 Li2 Li3 N8 -51.7(4) . . . . ? Li4 Li2 Li3 N8 -146.8(4) 3_665 . . . ? Li3 Li2 Li3 N8 -98.7(4) 3_665 . . . ? Li1 Li2 Li3 N8 -145.6(5) 3_665 . . . ? N1 Li2 Li3 Li1 8.0(9) . . . 3_665 ? N5 Li2 Li3 Li1 -87.9(4) . . . 3_665 ? N7 Li2 Li3 Li1 144.8(4) . . . 3_665 ? H00 Li2 Li3 Li1 46.9(3) . . . 3_665 ? Li1 Li2 Li3 Li1 93.9(4) . . . 3_665 ? Li4 Li2 Li3 Li1 -1.2(4) 3_665 . . 3_665 ? Li3 Li2 Li3 Li1 46.9(3) 3_665 . . 3_665 ? N1 Li2 Li3 Li4 -87.0(9) . . . . ? N5 Li2 Li3 Li4 177.2(4) . . . . ? N7 Li2 Li3 Li4 49.8(4) . . . . ? H00 Li2 Li3 Li4 -48.1(3) . . . . ? Li1 Li2 Li3 Li4 -1.1(4) . . . . ? Li4 Li2 Li3 Li4 -96.2(4) 3_665 . . . ? Li3 Li2 Li3 Li4 -48.1(3) 3_665 . . . ? Li1 Li2 Li3 Li4 -95.0(4) 3_665 . . . ? N1 Li2 Li3 Li2 -38.9(8) . . . 3_665 ? N5 Li2 Li3 Li2 -134.8(4) . . . 3_665 ? N7 Li2 Li3 Li2 97.9(4) . . . 3_665 ? H00 Li2 Li3 Li2 0.0 . . . 3_665 ? Li1 Li2 Li3 Li2 47.0(3) . . . 3_665 ? Li4 Li2 Li3 Li2 -48.1(3) 3_665 . . 3_665 ? Li3 Li2 Li3 Li2 0.0 3_665 . . 3_665 ? Li1 Li2 Li3 Li2 -46.9(3) 3_665 . . 3_665 ? N1 Li2 Li3 Li1 -85.9(9) . . . . ? N5 Li2 Li3 Li1 178.2(4) . . . . ? N7 Li2 Li3 Li1 50.9(3) . . . . ? H00 Li2 Li3 Li1 -47.0(3) . . . . ? Li4 Li2 Li3 Li1 -95.1(4) 3_665 . . . ? Li3 Li2 Li3 Li1 -47.0(3) 3_665 . . . ? Li1 Li2 Li3 Li1 -93.9(4) 3_665 . . . ? N7 Li1 Li3 N2 165.9(5) . . . 3_665 ? N2 Li1 Li3 N2 -85.5(6) . . . 3_665 ? N4 Li1 Li3 N2 43.7(6) 3_665 . . 3_665 ? H00 Li1 Li3 N2 -43.7(4) . . . 3_665 ? Li2 Li1 Li3 N2 -130.2(6) . . . 3_665 ? Li3 Li1 Li3 N2 -43.7(4) 3_665 . . 3_665 ? Li4 Li1 Li3 N2 51.3(5) . . . 3_665 ? Li2 Li1 Li3 N2 -6.6(4) 3_665 . . 3_665 ? N7 Li1 Li3 N5 -62.5(4) . . . . ? N2 Li1 Li3 N5 46.1(5) . . . . ? N4 Li1 Li3 N5 175.3(4) 3_665 . . . ? H00 Li1 Li3 N5 87.9(4) . . . . ? Li2 Li1 Li3 N5 1.4(4) . . . . ? Li3 Li1 Li3 N5 87.9(4) 3_665 . . . ? Li4 Li1 Li3 N5 -177.1(5) . . . . ? Li2 Li1 Li3 N5 125.0(4) 3_665 . . . ? N7 Li1 Li3 H00 -150.4(5) . . . . ? N2 Li1 Li3 H00 -41.8(4) . . . . ? N4 Li1 Li3 H00 87.4(4) 3_665 . . . ? Li2 Li1 Li3 H00 -86.5(4) . . . . ? Li3 Li1 Li3 H00 0.0 3_665 . . . ? Li4 Li1 Li3 H00 95.0(4) . . . . ? Li2 Li1 Li3 H00 37.1(3) 3_665 . . . ? N7 Li1 Li3 N8 54.5(3) . . . . ? N2 Li1 Li3 N8 163.1(5) . . . . ? N4 Li1 Li3 N8 -67.8(4) 3_665 . . . ? H00 Li1 Li3 N8 -155.1(5) . . . . ? Li2 Li1 Li3 N8 118.4(4) . . . . ? Li3 Li1 Li3 N8 -155.1(5) 3_665 . . . ? Li4 Li1 Li3 N8 -60.2(4) . . . . ? Li2 Li1 Li3 N8 -118.1(4) 3_665 . . . ? N7 Li1 Li3 Li1 -150.4(5) . . . 3_665 ? N2 Li1 Li3 Li1 -41.8(4) . . . 3_665 ? N4 Li1 Li3 Li1 87.4(4) 3_665 . . 3_665 ? H00 Li1 Li3 Li1 0.0 . . . 3_665 ? Li2 Li1 Li3 Li1 -86.5(4) . . . 3_665 ? Li3 Li1 Li3 Li1 0.0 3_665 . . 3_665 ? Li4 Li1 Li3 Li1 95.0(4) . . . 3_665 ? Li2 Li1 Li3 Li1 37.1(3) 3_665 . . 3_665 ? N7 Li1 Li3 Li2 -63.9(4) . . . . ? N2 Li1 Li3 Li2 44.7(5) . . . . ? N4 Li1 Li3 Li2 173.9(5) 3_665 . . . ? H00 Li1 Li3 Li2 86.5(4) . . . . ? Li3 Li1 Li3 Li2 86.5(4) 3_665 . . . ? Li4 Li1 Li3 Li2 -178.5(5) . . . . ? Li2 Li1 Li3 Li2 123.6(4) 3_665 . . . ? N7 Li1 Li3 Li4 114.7(4) . . . . ? N2 Li1 Li3 Li4 -136.8(6) . . . . ? N4 Li1 Li3 Li4 -7.6(3) 3_665 . . . ? H00 Li1 Li3 Li4 -95.0(4) . . . . ? Li2 Li1 Li3 Li4 178.5(5) . . . . ? Li3 Li1 Li3 Li4 -95.0(4) 3_665 . . . ? Li2 Li1 Li3 Li4 -57.9(3) 3_665 . . . ? N7 Li1 Li3 Li2 172.6(4) . . . 3_665 ? N2 Li1 Li3 Li2 -78.8(5) . . . 3_665 ? N4 Li1 Li3 Li2 50.3(3) 3_665 . . 3_665 ? H00 Li1 Li3 Li2 -37.1(3) . . . 3_665 ? Li2 Li1 Li3 Li2 -123.6(4) . . . 3_665 ? Li3 Li1 Li3 Li2 -37.1(3) 3_665 . . 3_665 ? Li4 Li1 Li3 Li2 57.9(3) . . . 3_665 ? N2 Li3 Li4 N4 -129.2(6) 3_665 . . 3_665 ? N5 Li3 Li4 N4 16.2(12) . . . 3_665 ? H00 Li3 Li4 N4 -32.1(6) . . . 3_665 ? N8 Li3 Li4 N4 98.0(7) . . . 3_665 ? Li1 Li3 Li4 N4 -77.2(7) 3_665 . . 3_665 ? Li2 Li3 Li4 N4 12.1(7) . . . 3_665 ? Li2 Li3 Li4 N4 -75.4(6) 3_665 . . 3_665 ? Li1 Li3 Li4 N4 11.0(5) . . . 3_665 ? N2 Li3 Li4 N8 132.7(4) 3_665 . . . ? N5 Li3 Li4 N8 -81.8(8) . . . . ? H00 Li3 Li4 N8 -130.2(4) . . . . ? Li1 Li3 Li4 N8 -175.2(5) 3_665 . . . ? Li2 Li3 Li4 N8 -86.0(4) . . . . ? Li2 Li3 Li4 N8 -173.5(5) 3_665 . . . ? Li1 Li3 Li4 N8 -87.0(4) . . . . ? N2 Li3 Li4 N1 -2.0(3) 3_665 . . 3_665 ? N5 Li3 Li4 N1 143.5(8) . . . 3_665 ? H00 Li3 Li4 N1 95.1(3) . . . 3_665 ? N8 Li3 Li4 N1 -134.7(4) . . . 3_665 ? Li1 Li3 Li4 N1 50.1(4) 3_665 . . 3_665 ? Li2 Li3 Li4 N1 139.4(4) . . . 3_665 ? Li2 Li3 Li4 N1 51.9(3) 3_665 . . 3_665 ? Li1 Li3 Li4 N1 138.3(4) . . . 3_665 ? N2 Li3 Li4 H00 -97.1(3) 3_665 . . . ? N5 Li3 Li4 H00 48.3(7) . . . . ? N8 Li3 Li4 H00 130.2(4) . . . . ? Li1 Li3 Li4 H00 -45.0(3) 3_665 . . . ? Li2 Li3 Li4 H00 44.2(3) . . . . ? Li2 Li3 Li4 H00 -43.3(3) 3_665 . . . ? Li1 Li3 Li4 H00 43.2(3) . . . . ? N2 Li3 Li4 Li2 -53.8(4) 3_665 . . 3_665 ? N5 Li3 Li4 Li2 91.6(8) . . . 3_665 ? H00 Li3 Li4 Li2 43.3(3) . . . 3_665 ? N8 Li3 Li4 Li2 173.5(5) . . . 3_665 ? Li1 Li3 Li4 Li2 -1.7(4) 3_665 . . 3_665 ? Li2 Li3 Li4 Li2 87.5(4) . . . 3_665 ? Li1 Li3 Li4 Li2 86.4(4) . . . 3_665 ? N2 Li3 Li4 Li1 -140.3(4) 3_665 . . . ? N5 Li3 Li4 Li1 5.2(9) . . . . ? H00 Li3 Li4 Li1 -43.2(3) . . . . ? N8 Li3 Li4 Li1 87.0(4) . . . . ? Li1 Li3 Li4 Li1 -88.2(4) 3_665 . . . ? Li2 Li3 Li4 Li1 1.1(4) . . . . ? Li2 Li3 Li4 Li1 -86.4(4) 3_665 . . . ? N7 Li1 Li4 N4 135.4(5) . . . 3_665 ? N2 Li1 Li4 N4 -82.9(8) . . . 3_665 ? H00 Li1 Li4 N4 -128.1(4) . . . 3_665 ? Li2 Li1 Li4 N4 -171.2(5) . . . 3_665 ? Li3 Li1 Li4 N4 -85.0(4) 3_665 . . 3_665 ? Li3 Li1 Li4 N4 -170.2(4) . . . 3_665 ? Li2 Li1 Li4 N4 -86.2(4) 3_665 . . 3_665 ? N7 Li1 Li4 N8 -2.5(4) . . . . ? N2 Li1 Li4 N8 139.2(8) . . . . ? N4 Li1 Li4 N8 -137.9(4) 3_665 . . . ? H00 Li1 Li4 N8 94.0(3) . . . . ? Li2 Li1 Li4 N8 50.9(4) . . . . ? Li3 Li1 Li4 N8 137.1(4) 3_665 . . . ? Li3 Li1 Li4 N8 52.0(3) . . . . ? Li2 Li1 Li4 N8 136.0(5) 3_665 . . . ? N7 Li1 Li4 N1 -129.3(7) . . . 3_665 ? N2 Li1 Li4 N1 12.4(13) . . . 3_665 ? N4 Li1 Li4 N1 95.3(7) 3_665 . . 3_665 ? H00 Li1 Li4 N1 -32.8(6) . . . 3_665 ? Li2 Li1 Li4 N1 -75.9(7) . . . 3_665 ? Li3 Li1 Li4 N1 10.3(8) 3_665 . . 3_665 ? Li3 Li1 Li4 N1 -74.8(7) . . . 3_665 ? Li2 Li1 Li4 N1 9.2(5) 3_665 . . 3_665 ? N7 Li1 Li4 H00 -96.6(4) . . . . ? N2 Li1 Li4 H00 45.2(8) . . . . ? N4 Li1 Li4 H00 128.1(4) 3_665 . . . ? Li2 Li1 Li4 H00 -43.1(3) . . . . ? Li3 Li1 Li4 H00 43.1(3) 3_665 . . . ? Li3 Li1 Li4 H00 -42.1(3) . . . . ? Li2 Li1 Li4 H00 41.9(3) 3_665 . . . ? N7 Li1 Li4 Li2 -138.5(4) . . . 3_665 ? N2 Li1 Li4 Li2 3.3(9) . . . 3_665 ? N4 Li1 Li4 Li2 86.2(4) 3_665 . . 3_665 ? H00 Li1 Li4 Li2 -41.9(3) . . . 3_665 ? Li2 Li1 Li4 Li2 -85.1(4) . . . 3_665 ? Li3 Li1 Li4 Li2 1.1(4) 3_665 . . 3_665 ? Li3 Li1 Li4 Li2 -84.0(4) . . . 3_665 ? N7 Li1 Li4 Li3 -54.5(4) . . . . ? N2 Li1 Li4 Li3 87.3(8) . . . . ? N4 Li1 Li4 Li3 170.2(4) 3_665 . . . ? H00 Li1 Li4 Li3 42.1(3) . . . . ? Li2 Li1 Li4 Li3 -1.1(4) . . . . ? Li3 Li1 Li4 Li3 85.1(4) 3_665 . . . ? Li2 Li1 Li4 Li3 84.0(4) 3_665 . . . ? C1 N3 C4 C3 7.8(7) . . . . ? C5 N3 C4 C3 -175.0(5) . . . . ? C2 C3 C4 N3 -42.2(6) . . . . ? N1 Li2 N5 C8 -23.6(7) . . . . ? N7 Li2 N5 C8 174.2(4) . . . . ? H00 Li2 N5 C8 77.8(5) . . . . ? Li1 Li2 N5 C8 115.2(7) . . . . ? Li3 Li2 N5 C8 112.5(4) . . . . ? Li4 Li2 N5 C8 18.1(5) 3_665 . . . ? Li3 Li2 N5 C8 54.3(6) 3_665 . . . ? Li1 Li2 N5 C8 59.7(4) 3_665 . . . ? N1 Li2 N5 C14 114.2(6) . . . . ? N7 Li2 N5 C14 -48.0(6) . . . . ? H00 Li2 N5 C14 -144.5(4) . . . . ? Li1 Li2 N5 C14 -107.0(7) . . . . ? Li3 Li2 N5 C14 -109.8(5) . . . . ? Li4 Li2 N5 C14 155.9(4) 3_665 . . . ? Li3 Li2 N5 C14 -168.0(4) 3_665 . . . ? Li1 Li2 N5 C14 -162.6(4) 3_665 . . . ? N1 Li2 N5 Li3 -136.0(6) . . . . ? N7 Li2 N5 Li3 61.7(5) . . . . ? H00 Li2 N5 Li3 -34.7(3) . . . . ? Li1 Li2 N5 Li3 2.7(7) . . . . ? Li4 Li2 N5 Li3 -94.4(4) 3_665 . . . ? Li3 Li2 N5 Li3 -58.2(5) 3_665 . . . ? Li1 Li2 N5 Li3 -52.8(3) 3_665 . . . ? N2 Li3 N5 C8 25.0(6) 3_665 . . . ? H00 Li3 N5 C8 -74.9(5) . . . . ? N8 Li3 N5 C8 -175.8(4) . . . . ? Li1 Li3 N5 C8 -20.0(5) 3_665 . . . ? Li2 Li3 N5 C8 -110.4(5) . . . . ? Li4 Li3 N5 C8 -115.6(8) . . . . ? Li2 Li3 N5 C8 -50.7(6) 3_665 . . . ? Li1 Li3 N5 C8 -111.7(4) . . . . ? N2 Li3 N5 C14 -114.3(5) 3_665 . . . ? H00 Li3 N5 C14 145.8(4) . . . . ? N8 Li3 N5 C14 44.9(6) . . . . ? Li1 Li3 N5 C14 -159.3(4) 3_665 . . . ? Li2 Li3 N5 C14 110.3(5) . . . . ? Li4 Li3 N5 C14 105.2(8) . . . . ? Li2 Li3 N5 C14 170.1(4) 3_665 . . . ? Li1 Li3 N5 C14 109.1(4) . . . . ? N2 Li3 N5 Li2 135.4(5) 3_665 . . . ? H00 Li3 N5 Li2 35.5(3) . . . . ? N8 Li3 N5 Li2 -65.4(5) . . . . ? Li1 Li3 N5 Li2 90.4(4) 3_665 . . . ? Li4 Li3 N5 Li2 -5.2(8) . . . . ? Li2 Li3 N5 Li2 59.7(5) 3_665 . . . ? Li1 Li3 N5 Li2 -1.3(3) . . . . ? C1 N3 C5 C6 6.3(7) . . . . ? C4 N3 C5 C6 -170.9(5) . . . . ? N3 C5 C6 C7 -43.2(6) . . . . ? N14 Li5 Li6 N11 134.0(5) . . . . ? N17 Li5 Li6 N11 -90.0(8) . . . . ? Li8 Li5 Li6 N11 -85.9(4) . . . . ? Li7 Li5 Li6 N11 -173.6(5) . . . . ? N14 Li5 Li6 N13 0.2(4) . . . . ? N11 Li5 Li6 N13 -133.8(5) . . . . ? N17 Li5 Li6 N13 136.2(7) . . . . ? Li8 Li5 Li6 N13 140.3(4) . . . . ? Li7 Li5 Li6 N13 52.6(4) . . . . ? N14 Li5 Li6 N16 -134.7(8) . . . 3_864 ? N11 Li5 Li6 N16 91.2(9) . . . 3_864 ? N17 Li5 Li6 N16 1.3(14) . . . 3_864 ? Li8 Li5 Li6 N16 5.3(10) . . . 3_864 ? Li7 Li5 Li6 N16 -82.4(9) . . . 3_864 ? N14 Li5 Li6 Li7 -139.9(4) . . . 3_864 ? N11 Li5 Li6 Li7 86.1(4) . . . 3_864 ? N17 Li5 Li6 Li7 -3.9(9) . . . 3_864 ? Li8 Li5 Li6 Li7 0.2(4) . . . 3_864 ? Li7 Li5 Li6 Li7 -87.5(4) . . . 3_864 ? N14 Li5 Li6 Li8 -51.5(4) . . . 3_864 ? N11 Li5 Li6 Li8 174.5(5) . . . 3_864 ? N17 Li5 Li6 Li8 84.5(8) . . . 3_864 ? Li8 Li5 Li6 Li8 88.6(4) . . . 3_864 ? Li7 Li5 Li6 Li8 0.9(4) . . . 3_864 ? N14 Li5 Li6 Li8 -140.1(5) . . . . ? N11 Li5 Li6 Li8 85.9(4) . . . . ? N17 Li5 Li6 Li8 -4.1(6) . . . . ? Li7 Li5 Li6 Li8 -87.7(4) . . . . ? N14 Li5 Li6 Li7 -52.4(3) . . . . ? N11 Li5 Li6 Li7 173.6(5) . . . . ? N17 Li5 Li6 Li7 83.6(8) . . . . ? Li8 Li5 Li6 Li7 87.7(4) . . . . ? N11 Li5 Li7 N14 -94.7(7) . . . . ? N17 Li5 Li7 N14 135.0(5) . . . . ? Li8 Li5 Li7 N14 -172.9(5) . . . . ? Li6 Li5 Li7 N14 -87.3(4) . . . . ? N14 Li5 Li7 N16 -133.5(5) . . . . ? N11 Li5 Li7 N16 131.8(7) . . . . ? N17 Li5 Li7 N16 1.5(4) . . . . ? Li8 Li5 Li7 N16 53.6(4) . . . . ? Li6 Li5 Li7 N16 139.2(4) . . . . ? N14 Li5 Li7 N10 86.4(8) . . . 3_864 ? N11 Li5 Li7 N10 -8.3(12) . . . 3_864 ? N17 Li5 Li7 N10 -138.6(7) . . . 3_864 ? Li8 Li5 Li7 N10 -86.5(8) . . . 3_864 ? Li6 Li5 Li7 N10 -0.9(8) . . . 3_864 ? N14 Li5 Li7 Li6 173.2(5) . . . 3_864 ? N11 Li5 Li7 Li6 78.6(7) . . . 3_864 ? N17 Li5 Li7 Li6 -51.8(4) . . . 3_864 ? Li8 Li5 Li7 Li6 0.3(4) . . . 3_864 ? Li6 Li5 Li7 Li6 85.9(4) . . . 3_864 ? N14 Li5 Li7 Li8 86.4(4) . . . 3_864 ? N11 Li5 Li7 Li8 -8.3(8) . . . 3_864 ? N17 Li5 Li7 Li8 -138.6(4) . . . 3_864 ? Li8 Li5 Li7 Li8 -86.5(4) . . . 3_864 ? Li6 Li5 Li7 Li8 -0.9(4) . . . 3_864 ? N14 Li5 Li7 Li8 172.9(5) . . . . ? N11 Li5 Li7 Li8 78.2(7) . . . . ? N17 Li5 Li7 Li8 -52.1(3) . . . . ? Li6 Li5 Li7 Li8 85.6(4) . . . . ? N14 Li5 Li7 Li6 87.3(4) . . . . ? N11 Li5 Li7 Li6 -7.4(5) . . . . ? N17 Li5 Li7 Li6 -137.7(5) . . . . ? Li8 Li5 Li7 Li6 -85.6(4) . . . . ? N11 Li6 Li7 N14 66.6(4) . . . . ? N13 Li6 Li7 N14 -54.9(3) . . . . ? N16 Li6 Li7 N14 -159.8(5) 3_864 . . . ? Li7 Li6 Li7 N14 156.2(5) 3_864 . . . ? Li8 Li6 Li7 N14 -117.2(5) 3_864 . . . ? Li5 Li6 Li7 N14 61.5(4) . . . . ? Li8 Li6 Li7 N14 118.9(4) . . . . ? N11 Li6 Li7 N16 -44.4(5) . . . . ? N13 Li6 Li7 N16 -165.8(5) . . . . ? N16 Li6 Li7 N16 89.2(6) 3_864 . . . ? Li7 Li6 Li7 N16 45.3(4) 3_864 . . . ? Li8 Li6 Li7 N16 131.8(6) 3_864 . . . ? Li5 Li6 Li7 N16 -49.5(5) . . . . ? Li8 Li6 Li7 N16 8.0(4) . . . . ? N11 Li6 Li7 N10 -175.4(4) . . . 3_864 ? N13 Li6 Li7 N10 63.1(4) . . . 3_864 ? N16 Li6 Li7 N10 -41.8(5) 3_864 . . 3_864 ? Li7 Li6 Li7 N10 -85.8(4) 3_864 . . 3_864 ? Li8 Li6 Li7 N10 0.8(4) 3_864 . . 3_864 ? Li5 Li6 Li7 N10 179.5(5) . . . 3_864 ? Li8 Li6 Li7 N10 -123.1(4) . . . 3_864 ? N11 Li6 Li7 Li6 -89.6(4) . . . 3_864 ? N13 Li6 Li7 Li6 148.9(5) . . . 3_864 ? N16 Li6 Li7 Li6 44.0(4) 3_864 . . 3_864 ? Li7 Li6 Li7 Li6 0.0 3_864 . . 3_864 ? Li8 Li6 Li7 Li6 86.6(5) 3_864 . . 3_864 ? Li5 Li6 Li7 Li6 -94.7(5) . . . 3_864 ? Li8 Li6 Li7 Li6 -37.3(3) . . . 3_864 ? N11 Li6 Li7 Li8 -176.2(5) . . . 3_864 ? N13 Li6 Li7 Li8 62.3(4) . . . 3_864 ? N16 Li6 Li7 Li8 -42.6(5) 3_864 . . 3_864 ? Li7 Li6 Li7 Li8 -86.6(5) 3_864 . . 3_864 ? Li5 Li6 Li7 Li8 178.7(5) . . . 3_864 ? Li8 Li6 Li7 Li8 -123.9(4) . . . 3_864 ? N11 Li6 Li7 Li5 5.1(4) . . . . ? N13 Li6 Li7 Li5 -116.4(5) . . . . ? N16 Li6 Li7 Li5 138.7(6) 3_864 . . . ? Li7 Li6 Li7 Li5 94.7(5) 3_864 . . . ? Li8 Li6 Li7 Li5 -178.7(5) 3_864 . . . ? Li8 Li6 Li7 Li5 57.4(4) . . . . ? N11 Li6 Li7 Li8 -52.3(3) . . . . ? N13 Li6 Li7 Li8 -173.8(4) . . . . ? N16 Li6 Li7 Li8 81.3(5) 3_864 . . . ? Li7 Li6 Li7 Li8 37.3(3) 3_864 . . . ? Li8 Li6 Li7 Li8 123.9(4) 3_864 . . . ? Li5 Li6 Li7 Li8 -57.4(4) . . . . ? N2 Li1 N7 C15 -169.7(5) . . . . ? N4 Li1 N7 C15 25.5(7) 3_665 . . . ? H00 Li1 N7 C15 -72.6(5) . . . . ? Li2 Li1 N7 C15 -109.7(5) . . . . ? Li3 Li1 N7 C15 -105.7(7) 3_665 . . . ? Li4 Li1 N7 C15 -13.9(5) . . . . ? Li3 Li1 N7 C15 -56.0(4) . . . . ? Li2 Li1 N7 C15 -48.5(6) 3_665 . . . ? N2 Li1 N7 C16 47.3(7) . . . . ? N4 Li1 N7 C16 -117.5(5) 3_665 . . . ? H00 Li1 N7 C16 144.4(4) . . . . ? Li2 Li1 N7 C16 107.3(5) . . . . ? Li3 Li1 N7 C16 111.3(7) 3_665 . . . ? Li4 Li1 N7 C16 -156.9(4) . . . . ? Li3 Li1 N7 C16 161.0(4) . . . . ? Li2 Li1 N7 C16 168.5(4) 3_665 . . . ? N2 Li1 N7 Li2 -60.0(5) . . . . ? N4 Li1 N7 Li2 135.2(6) 3_665 . . . ? H00 Li1 N7 Li2 37.1(3) . . . . ? Li3 Li1 N7 Li2 4.0(7) 3_665 . . . ? Li4 Li1 N7 Li2 95.8(4) . . . . ? Li3 Li1 N7 Li2 53.7(3) . . . . ? Li2 Li1 N7 Li2 61.2(5) 3_665 . . . ? N1 Li2 N7 C15 177.9(5) . . . . ? N5 Li2 N7 C15 -19.3(6) . . . . ? H00 Li2 N7 C15 77.9(4) . . . . ? Li1 Li2 N7 C15 115.6(5) . . . . ? Li3 Li2 N7 C15 25.4(5) . . . . ? Li4 Li2 N7 C15 114.2(8) 3_665 . . . ? Li3 Li2 N7 C15 113.7(4) 3_665 . . . ? Li1 Li2 N7 C15 54.3(6) 3_665 . . . ? N1 Li2 N7 C16 -48.1(6) . . . . ? N5 Li2 N7 C16 114.7(5) . . . . ? H00 Li2 N7 C16 -148.1(4) . . . . ? Li1 Li2 N7 C16 -110.4(5) . . . . ? Li3 Li2 N7 C16 159.4(4) . . . . ? Li4 Li2 N7 C16 -111.8(8) 3_665 . . . ? Li3 Li2 N7 C16 -112.3(4) 3_665 . . . ? Li1 Li2 N7 C16 -171.7(4) 3_665 . . . ? N1 Li2 N7 Li1 62.3(5) . . . . ? N5 Li2 N7 Li1 -134.9(5) . . . . ? H00 Li2 N7 Li1 -37.8(3) . . . . ? Li3 Li2 N7 Li1 -90.3(4) . . . . ? Li4 Li2 N7 Li1 -1.4(8) 3_665 . . . ? Li3 Li2 N7 Li1 -1.9(3) 3_665 . . . ? Li1 Li2 N7 Li1 -61.3(5) 3_665 . . . ? C1 N2 C7 C6 -42.3(6) . . . . ? Li3 N2 C7 C6 -176.4(4) 3_665 . . . ? Li1 N2 C7 C6 100.3(5) . . . . ? C5 C6 C7 N2 61.9(6) . . . . ? N14 Li5 Li8 N10 130.9(7) . . . . ? N11 Li5 Li8 N10 0.6(4) . . . . ? N17 Li5 Li8 N10 -132.3(5) . . . . ? Li7 Li5 Li8 N10 139.6(4) . . . . ? Li6 Li5 Li8 N10 51.2(4) . . . . ? N14 Li5 Li8 N13 -9.3(13) . . . 3_864 ? N11 Li5 Li8 N13 -139.6(8) . . . 3_864 ? N17 Li5 Li8 N13 87.4(8) . . . 3_864 ? Li7 Li5 Li8 N13 -0.7(9) . . . 3_864 ? Li6 Li5 Li8 N13 -89.1(8) . . . 3_864 ? N14 Li5 Li8 N17 -96.8(8) . . . . ? N11 Li5 Li8 N17 132.9(5) . . . . ? Li7 Li5 Li8 N17 -88.1(4) . . . . ? Li6 Li5 Li8 N17 -176.5(5) . . . . ? N14 Li5 Li8 Li7 79.5(8) . . . 3_864 ? N11 Li5 Li8 Li7 -50.8(4) . . . 3_864 ? N17 Li5 Li8 Li7 176.3(5) . . . 3_864 ? Li7 Li5 Li8 Li7 88.2(4) . . . 3_864 ? Li6 Li5 Li8 Li7 -0.2(4) . . . 3_864 ? N14 Li5 Li8 Li6 -9.0(8) . . . 3_864 ? N11 Li5 Li8 Li6 -139.3(4) . . . 3_864 ? N17 Li5 Li8 Li6 87.8(4) . . . 3_864 ? Li7 Li5 Li8 Li6 -0.3(4) . . . 3_864 ? Li6 Li5 Li8 Li6 -88.7(4) . . . 3_864 ? N14 Li5 Li8 C22 141.1(8) . . . . ? N11 Li5 Li8 C22 10.8(3) . . . . ? N17 Li5 Li8 C22 -122.1(4) . . . . ? Li7 Li5 Li8 C22 149.8(4) . . . . ? Li6 Li5 Li8 C22 61.4(3) . . . . ? N14 Li5 Li8 Li6 79.7(7) . . . . ? N11 Li5 Li8 Li6 -50.6(3) . . . . ? N17 Li5 Li8 Li6 176.5(5) . . . . ? Li7 Li5 Li8 Li6 88.4(4) . . . . ? N14 Li5 Li8 Li7 -8.7(6) . . . . ? N11 Li5 Li8 Li7 -139.0(5) . . . . ? N17 Li5 Li8 Li7 88.1(4) . . . . ? Li6 Li5 Li8 Li7 -88.4(4) . . . . ? N11 Li6 Li8 N10 -56.3(3) . . . . ? N13 Li6 Li8 N10 -167.8(5) . . . . ? N16 Li6 Li8 N10 64.3(4) 3_864 . . . ? Li7 Li6 Li8 N10 61.5(4) 3_864 . . . ? Li8 Li6 Li8 N10 149.3(5) 3_864 . . . ? Li5 Li6 Li8 N10 -118.8(5) . . . . ? Li7 Li6 Li8 N10 -174.3(4) . . . . ? N11 Li6 Li8 N13 -163.1(5) . . . 3_864 ? N13 Li6 Li8 N13 85.4(6) . . . 3_864 ? N16 Li6 Li8 N13 -42.6(6) 3_864 . . 3_864 ? Li7 Li6 Li8 N13 -45.4(5) 3_864 . . 3_864 ? Li8 Li6 Li8 N13 42.4(4) 3_864 . . 3_864 ? Li5 Li6 Li8 N13 134.4(6) . . . 3_864 ? Li7 Li6 Li8 N13 78.8(5) . . . 3_864 ? N11 Li6 Li8 N17 65.3(4) . . . . ? N13 Li6 Li8 N17 -46.2(6) . . . . ? N16 Li6 Li8 N17 -174.2(4) 3_864 . . . ? Li7 Li6 Li8 N17 -177.0(6) 3_864 . . . ? Li8 Li6 Li8 N17 -89.2(4) 3_864 . . . ? Li5 Li6 Li8 N17 2.8(4) . . . . ? Li7 Li6 Li8 N17 -52.8(3) . . . . ? N11 Li6 Li8 Li5 62.5(4) . . . . ? N13 Li6 Li8 Li5 -49.0(5) . . . . ? N16 Li6 Li8 Li5 -176.9(6) 3_864 . . . ? Li7 Li6 Li8 Li5 -179.7(6) 3_864 . . . ? Li8 Li6 Li8 Li5 -91.9(5) 3_864 . . . ? Li7 Li6 Li8 Li5 -55.5(4) . . . . ? N11 Li6 Li8 Li7 -117.7(5) . . . 3_864 ? N13 Li6 Li8 Li7 130.7(6) . . . 3_864 ? N16 Li6 Li8 Li7 2.8(4) 3_864 . . 3_864 ? Li8 Li6 Li8 Li7 87.8(5) 3_864 . . 3_864 ? Li5 Li6 Li8 Li7 179.7(6) . . . 3_864 ? Li7 Li6 Li8 Li7 124.2(4) . . . 3_864 ? N11 Li6 Li8 Li6 154.5(5) . . . 3_864 ? N13 Li6 Li8 Li6 42.9(4) . . . 3_864 ? N16 Li6 Li8 Li6 -85.0(4) 3_864 . . 3_864 ? Li7 Li6 Li8 Li6 -87.8(5) 3_864 . . 3_864 ? Li8 Li6 Li8 Li6 0.0 3_864 . . 3_864 ? Li5 Li6 Li8 Li6 91.9(5) . . . 3_864 ? Li7 Li6 Li8 Li6 36.4(3) . . . 3_864 ? N11 Li6 Li8 C22 -27.8(2) . . . . ? N13 Li6 Li8 C22 -139.3(5) . . . . ? N16 Li6 Li8 C22 92.8(4) 3_864 . . . ? Li7 Li6 Li8 C22 90.0(4) 3_864 . . . ? Li8 Li6 Li8 C22 177.8(5) 3_864 . . . ? Li5 Li6 Li8 C22 -90.3(4) . . . . ? Li7 Li6 Li8 C22 -145.8(4) . . . . ? N11 Li6 Li8 Li7 118.1(4) . . . . ? N13 Li6 Li8 Li7 6.5(4) . . . . ? N16 Li6 Li8 Li7 -121.4(4) 3_864 . . . ? Li7 Li6 Li8 Li7 -124.2(4) 3_864 . . . ? Li8 Li6 Li8 Li7 -36.4(3) 3_864 . . . ? Li5 Li6 Li8 Li7 55.5(4) . . . . ? N14 Li7 Li8 N10 -45.5(6) . . . . ? N16 Li7 Li8 N10 -166.2(6) . . . . ? N10 Li7 Li8 N10 83.8(7) 3_864 . . . ? Li6 Li7 Li8 N10 129.3(6) 3_864 . . . ? Li8 Li7 Li8 N10 42.7(4) 3_864 . . . ? Li5 Li7 Li8 N10 -51.1(5) . . . . ? Li6 Li7 Li8 N10 6.1(4) . . . . ? N14 Li7 Li8 N13 -174.8(4) . . . 3_864 ? N16 Li7 Li8 N13 64.5(4) . . . 3_864 ? N10 Li7 Li8 N13 -45.4(6) 3_864 . . 3_864 ? Li6 Li7 Li8 N13 0.1(4) 3_864 . . 3_864 ? Li8 Li7 Li8 N13 -86.6(4) 3_864 . . 3_864 ? Li5 Li7 Li8 N13 179.6(5) . . . 3_864 ? Li6 Li7 Li8 N13 -123.2(4) . . . 3_864 ? N14 Li7 Li8 N17 66.5(4) . . . . ? N16 Li7 Li8 N17 -54.2(3) . . . . ? N10 Li7 Li8 N17 -164.1(5) 3_864 . . . ? Li6 Li7 Li8 N17 -118.6(5) 3_864 . . . ? Li8 Li7 Li8 N17 154.7(5) 3_864 . . . ? Li5 Li7 Li8 N17 60.9(4) . . . . ? Li6 Li7 Li8 N17 118.1(4) . . . . ? N14 Li7 Li8 Li5 5.6(4) . . . . ? N16 Li7 Li8 Li5 -115.1(5) . . . . ? N10 Li7 Li8 Li5 135.0(6) 3_864 . . . ? Li6 Li7 Li8 Li5 -179.5(6) 3_864 . . . ? Li8 Li7 Li8 Li5 93.8(5) 3_864 . . . ? Li6 Li7 Li8 Li5 57.2(4) . . . . ? N14 Li7 Li8 Li7 -88.2(4) . . . 3_864 ? N16 Li7 Li8 Li7 151.1(5) . . . 3_864 ? N10 Li7 Li8 Li7 41.2(4) 3_864 . . 3_864 ? Li6 Li7 Li8 Li7 86.7(5) 3_864 . . 3_864 ? Li8 Li7 Li8 Li7 0.0 3_864 . . 3_864 ? Li5 Li7 Li8 Li7 -93.8(5) . . . 3_864 ? Li6 Li7 Li8 Li7 -36.6(3) . . . 3_864 ? N14 Li7 Li8 Li6 -174.9(5) . . . 3_864 ? N16 Li7 Li8 Li6 64.4(4) . . . 3_864 ? N10 Li7 Li8 Li6 -45.5(5) 3_864 . . 3_864 ? Li8 Li7 Li8 Li6 -86.7(5) 3_864 . . 3_864 ? Li5 Li7 Li8 Li6 179.5(6) . . . 3_864 ? Li6 Li7 Li8 Li6 -123.3(4) . . . 3_864 ? N14 Li7 Li8 C22 -23.3(4) . . . . ? N16 Li7 Li8 C22 -144.0(4) . . . . ? N10 Li7 Li8 C22 106.0(5) 3_864 . . . ? Li6 Li7 Li8 C22 151.6(5) 3_864 . . . ? Li8 Li7 Li8 C22 64.9(3) 3_864 . . . ? Li5 Li7 Li8 C22 -28.9(4) . . . . ? Li6 Li7 Li8 C22 28.3(3) . . . . ? N14 Li7 Li8 Li6 -51.6(3) . . . . ? N16 Li7 Li8 Li6 -172.3(4) . . . . ? N10 Li7 Li8 Li6 77.8(5) 3_864 . . . ? Li6 Li7 Li8 Li6 123.3(4) 3_864 . . . ? Li8 Li7 Li8 Li6 36.6(3) 3_864 . . . ? Li5 Li7 Li8 Li6 -57.2(4) . . . . ? N4 Li4 N8 C15 -17.9(7) 3_665 . . . ? N1 Li4 N8 C15 161.4(5) 3_665 . . . ? H00 Li4 N8 C15 71.6(5) . . . . ? Li2 Li4 N8 C15 98.4(7) 3_665 . . . ? Li3 Li4 N8 C15 107.6(5) . . . . ? Li1 Li4 N8 C15 20.1(5) . . . . ? N4 Li4 N8 C21 131.9(5) 3_665 . . . ? N1 Li4 N8 C21 -48.8(7) 3_665 . . . ? H00 Li4 N8 C21 -138.5(4) . . . . ? Li2 Li4 N8 C21 -111.8(7) 3_665 . . . ? Li3 Li4 N8 C21 -102.6(5) . . . . ? Li1 Li4 N8 C21 170.0(4) . . . . ? N4 Li4 N8 Li3 -125.5(6) 3_665 . . . ? N1 Li4 N8 Li3 53.8(5) 3_665 . . . ? H00 Li4 N8 Li3 -35.9(3) . . . . ? Li2 Li4 N8 Li3 -9.2(7) 3_665 . . . ? Li1 Li4 N8 Li3 -87.4(4) . . . . ? N2 Li3 N8 C15 -178.7(5) 3_665 . . . ? N5 Li3 N8 C15 23.1(6) . . . . ? H00 Li3 N8 C15 -77.1(4) . . . . ? Li1 Li3 N8 C15 -110.5(8) 3_665 . . . ? Li2 Li3 N8 C15 -23.1(5) . . . . ? Li4 Li3 N8 C15 -119.0(5) . . . . ? Li2 Li3 N8 C15 -114.0(4) 3_665 . . . ? Li1 Li3 N8 C15 -62.5(4) . . . . ? N2 Li3 N8 C21 53.8(6) 3_665 . . . ? N5 Li3 N8 C21 -104.4(5) . . . . ? H00 Li3 N8 C21 155.4(4) . . . . ? Li1 Li3 N8 C21 122.0(8) 3_665 . . . ? Li2 Li3 N8 C21 -150.6(4) . . . . ? Li4 Li3 N8 C21 113.5(5) . . . . ? Li2 Li3 N8 C21 118.5(4) 3_665 . . . ? Li1 Li3 N8 C21 170.0(4) . . . . ? N2 Li3 N8 Li4 -59.8(5) 3_665 . . . ? N5 Li3 N8 Li4 142.1(5) . . . . ? H00 Li3 N8 Li4 41.9(4) . . . . ? Li1 Li3 N8 Li4 8.5(8) 3_665 . . . ? Li2 Li3 N8 Li4 95.9(4) . . . . ? Li2 Li3 N8 Li4 4.9(3) 3_665 . . . ? Li1 Li3 N8 Li4 56.5(3) . . . . ? C9 N4 C8 N5 -174.8(4) . . . . ? Li4 N4 C8 N5 45.1(6) 3_665 . . . ? Li1 N4 C8 N5 -45.7(6) 3_665 . . . ? C9 N4 C8 N6 3.3(7) . . . . ? Li4 N4 C8 N6 -136.9(5) 3_665 . . . ? Li1 N4 C8 N6 132.3(5) 3_665 . . . ? C14 N5 C8 N4 -177.3(4) . . . . ? Li2 N5 C8 N4 -40.3(6) . . . . ? Li3 N5 C8 N4 44.3(6) . . . . ? C14 N5 C8 N6 4.6(7) . . . . ? Li2 N5 C8 N6 141.6(5) . . . . ? Li3 N5 C8 N6 -133.8(5) . . . . ? C12 N6 C8 N4 -165.1(5) . . . . ? C11 N6 C8 N4 18.8(7) . . . . ? C12 N6 C8 N5 12.9(7) . . . . ? C11 N6 C8 N5 -163.3(5) . . . . ? C8 N4 C9 C10 -44.3(7) . . . . ? Li4 N4 C9 C10 99.0(6) 3_665 . . . ? Li1 N4 C9 C10 -176.2(5) 3_665 . . . ? N13 Li8 N10 C22 176.0(5) 3_864 . . . ? N17 Li8 N10 C22 -21.0(8) . . . . ? Li5 Li8 N10 C22 21.9(5) . . . . ? Li7 Li8 N10 C22 116.2(5) 3_864 . . . ? Li6 Li8 N10 C22 114.6(8) 3_864 . . . ? Li6 Li8 N10 C22 62.1(4) . . . . ? Li7 Li8 N10 C22 56.2(6) . . . . ? N13 Li8 N10 C23 -49.8(7) 3_864 . . . ? N17 Li8 N10 C23 113.2(6) . . . . ? Li5 Li8 N10 C23 156.1(4) . . . . ? Li7 Li8 N10 C23 -109.6(5) 3_864 . . . ? Li6 Li8 N10 C23 -111.2(7) 3_864 . . . ? C22 Li8 N10 C23 134.2(6) . . . . ? Li6 Li8 N10 C23 -163.7(4) . . . . ? Li7 Li8 N10 C23 -169.7(4) . . . . ? N13 Li8 N10 Li7 59.9(5) 3_864 . . 3_864 ? N17 Li8 N10 Li7 -137.1(6) . . . 3_864 ? Li5 Li8 N10 Li7 -94.3(4) . . . 3_864 ? Li6 Li8 N10 Li7 -1.5(7) 3_864 . . 3_864 ? C22 Li8 N10 Li7 -116.2(5) . . . 3_864 ? Li6 Li8 N10 Li7 -54.1(3) . . . 3_864 ? Li7 Li8 N10 Li7 -60.0(5) . . . 3_864 ? N4 C9 C10 C11 63.2(7) . . . . ? N13 Li6 N11 C22 170.4(5) . . . . ? N16 Li6 N11 C22 -25.7(7) 3_864 . . . ? Li7 Li6 N11 C22 17.2(5) 3_864 . . . ? Li8 Li6 N11 C22 103.6(8) 3_864 . . . ? Li5 Li6 N11 C22 112.8(5) . . . . ? Li8 Li6 N11 C22 57.6(4) . . . . ? Li7 Li6 N11 C22 108.2(4) . . . . ? N13 Li6 N11 C28 -51.1(7) . . . . ? N16 Li6 N11 C28 112.8(6) 3_864 . . . ? Li7 Li6 N11 C28 155.6(5) 3_864 . . . ? Li8 Li6 N11 C28 -117.9(8) 3_864 . . . ? Li5 Li6 N11 C28 -108.7(5) . . . . ? Li8 Li6 N11 C28 -164.0(5) . . . . ? Li7 Li6 N11 C28 -113.4(5) . . . . ? N13 Li6 N11 Li5 57.6(5) . . . . ? N16 Li6 N11 Li5 -138.5(5) 3_864 . . . ? Li7 Li6 N11 Li5 -95.6(4) 3_864 . . . ? Li8 Li6 N11 Li5 -9.2(8) 3_864 . . . ? Li8 Li6 N11 Li5 -55.2(3) . . . . ? Li7 Li6 N11 Li5 -4.6(3) . . . . ? N14 Li5 N11 C22 -168.0(5) . . . . ? N17 Li5 N11 C22 17.9(7) . . . . ? Li8 Li5 N11 C22 -22.9(5) . . . . ? Li7 Li5 N11 C22 -102.5(8) . . . . ? Li6 Li5 N11 C22 -112.1(5) . . . . ? N14 Li5 N11 C28 55.2(7) . . . . ? N17 Li5 N11 C28 -118.9(6) . . . . ? Li8 Li5 N11 C28 -159.8(5) . . . . ? Li7 Li5 N11 C28 120.7(7) . . . . ? Li6 Li5 N11 C28 111.1(6) . . . . ? N14 Li5 N11 Li6 -55.9(6) . . . . ? N17 Li5 N11 Li6 130.0(6) . . . . ? Li8 Li5 N11 Li6 89.2(4) . . . . ? Li7 Li5 N11 Li6 9.6(7) . . . . ? C8 N6 C11 C10 3.2(8) . . . . ? C12 N6 C11 C10 -173.3(5) . . . . ? C9 C10 C11 N6 -41.1(7) . . . . ? C8 N6 C12 C13 8.5(7) . . . . ? C11 N6 C12 C13 -175.1(5) . . . . ? N11 Li6 N13 C29 -24.7(7) . . . . ? N16 Li6 N13 C29 170.6(4) 3_864 . . . ? Li7 Li6 N13 C29 110.7(8) 3_864 . . . ? Li8 Li6 N13 C29 110.9(5) 3_864 . . . ? Li5 Li6 N13 C29 17.2(5) . . . . ? Li8 Li6 N13 C29 50.8(6) . . . . ? Li7 Li6 N13 C29 57.2(4) . . . . ? N11 Li6 N13 C30 113.9(6) . . . . ? N16 Li6 N13 C30 -50.7(7) 3_864 . . . ? Li7 Li6 N13 C30 -110.6(8) 3_864 . . . ? Li8 Li6 N13 C30 -110.5(6) 3_864 . . . ? Li5 Li6 N13 C30 155.9(5) . . . . ? Li8 Li6 N13 C30 -170.6(5) . . . . ? Li7 Li6 N13 C30 -164.2(5) . . . . ? N11 Li6 N13 Li8 -135.6(6) . . . 3_864 ? N16 Li6 N13 Li8 59.8(5) 3_864 . . 3_864 ? Li7 Li6 N13 Li8 -0.1(7) 3_864 . . 3_864 ? Li5 Li6 N13 Li8 -93.7(4) . . . 3_864 ? Li8 Li6 N13 Li8 -60.1(5) . . . 3_864 ? Li7 Li6 N13 Li8 -53.7(3) . . . 3_864 ? N6 C12 C13 C14 -43.4(6) . . . . ? N16 Li7 N14 C29 173.3(5) . . . . ? N10 Li7 N14 C29 -21.0(7) 3_864 . . . ? Li6 Li7 N14 C29 104.6(8) 3_864 . . . ? Li8 Li7 N14 C29 22.2(5) 3_864 . . . ? Li5 Li7 N14 C29 116.0(5) . . . . ? Li8 Li7 N14 C29 110.9(4) . . . . ? Li6 Li7 N14 C29 61.9(4) . . . . ? N16 Li7 N14 C35 -54.8(7) . . . . ? N10 Li7 N14 C35 111.0(6) 3_864 . . . ? Li6 Li7 N14 C35 -123.4(8) 3_864 . . . ? Li8 Li7 N14 C35 154.2(5) 3_864 . . . ? Li5 Li7 N14 C35 -112.0(5) . . . . ? Li8 Li7 N14 C35 -117.2(4) . . . . ? Li6 Li7 N14 C35 -166.1(5) . . . . ? N16 Li7 N14 Li5 57.2(6) . . . . ? N10 Li7 N14 Li5 -137.0(6) 3_864 . . . ? Li6 Li7 N14 Li5 -11.4(8) 3_864 . . . ? Li8 Li7 N14 Li5 -93.8(4) 3_864 . . . ? Li8 Li7 N14 Li5 -5.2(3) . . . . ? Li6 Li7 N14 Li5 -54.1(3) . . . . ? N11 Li5 N14 C29 22.2(8) . . . . ? N17 Li5 N14 C29 -163.9(5) . . . . ? Li8 Li5 N14 C29 -96.8(8) . . . . ? Li7 Li5 N14 C29 -107.7(5) . . . . ? Li6 Li5 N14 C29 -17.5(6) . . . . ? N11 Li5 N14 C35 -124.3(6) . . . . ? N17 Li5 N14 C35 49.6(7) . . . . ? Li8 Li5 N14 C35 116.7(7) . . . . ? Li7 Li5 N14 C35 105.8(5) . . . . ? Li6 Li5 N14 C35 -164.0(4) . . . . ? N11 Li5 N14 Li7 129.9(6) . . . . ? N17 Li5 N14 Li7 -56.2(6) . . . . ? Li8 Li5 N14 Li7 10.9(7) . . . . ? Li6 Li5 N14 Li7 90.2(4) . . . . ? C8 N5 C14 C13 -42.1(6) . . . . ? Li2 N5 C14 C13 -179.2(5) . . . . ? Li3 N5 C14 C13 97.3(6) . . . . ? C12 C13 C14 N5 61.1(6) . . . . ? C21 N8 C15 N7 173.6(5) . . . . ? Li4 N8 C15 N7 -36.6(7) . . . . ? Li3 N8 C15 N7 51.4(6) . . . . ? C21 N8 C15 N9 -5.7(7) . . . . ? Li4 N8 C15 N9 144.0(5) . . . . ? Li3 N8 C15 N9 -127.9(5) . . . . ? C16 N7 C15 N8 174.6(4) . . . . ? Li1 N7 C15 N8 32.4(6) . . . . ? Li2 N7 C15 N8 -53.7(6) . . . . ? C16 N7 C15 N9 -6.0(7) . . . . ? Li1 N7 C15 N9 -148.2(5) . . . . ? Li2 N7 C15 N9 125.6(5) . . . . ? C19 N9 C15 N8 -10.7(7) . . . . ? C18 N9 C15 N8 162.0(5) . . . . ? C19 N9 C15 N7 169.9(5) . . . . ? C18 N9 C15 N7 -17.4(7) . . . . ? N14 Li7 N16 C36 -21.6(7) . . . . ? N10 Li7 N16 C36 172.9(5) 3_864 . . . ? Li6 Li7 N16 C36 114.8(5) 3_864 . . . ? Li8 Li7 N16 C36 109.3(8) 3_864 . . . ? Li5 Li7 N16 C36 19.5(5) . . . . ? Li8 Li7 N16 C36 60.3(4) . . . . ? Li6 Li7 N16 C36 52.7(6) . . . . ? N14 Li7 N16 C37 122.0(6) . . . . ? N10 Li7 N16 C37 -43.4(7) 3_864 . . . ? Li6 Li7 N16 C37 -101.6(5) 3_864 . . . ? Li8 Li7 N16 C37 -107.1(8) 3_864 . . . ? Li5 Li7 N16 C37 163.1(4) . . . . ? Li8 Li7 N16 C37 -156.0(4) . . . . ? Li6 Li7 N16 C37 -163.6(4) . . . . ? N14 Li7 N16 Li6 -136.4(6) . . . 3_864 ? N10 Li7 N16 Li6 58.1(5) 3_864 . . 3_864 ? Li8 Li7 N16 Li6 -5.5(8) 3_864 . . 3_864 ? Li5 Li7 N16 Li6 -95.3(4) . . . 3_864 ? Li8 Li7 N16 Li6 -54.4(3) . . . 3_864 ? Li6 Li7 N16 Li6 -62.1(5) . . . 3_864 ? C15 N7 C16 C17 45.2(6) . . . . ? Li1 N7 C16 C17 -170.7(5) . . . . ? Li2 N7 C16 C17 -87.7(5) . . . . ? N14 Li5 N17 C36 19.0(8) . . . . ? N11 Li5 N17 C36 -167.0(5) . . . . ? Li8 Li5 N17 C36 -111.4(5) . . . . ? Li7 Li5 N17 C36 -22.2(5) . . . . ? Li6 Li5 N17 C36 -106.3(7) . . . . ? N14 Li5 N17 C42 -116.6(6) . . . . ? N11 Li5 N17 C42 57.4(6) . . . . ? Li8 Li5 N17 C42 113.0(5) . . . . ? Li7 Li5 N17 C42 -157.8(4) . . . . ? Li6 Li5 N17 C42 118.1(8) . . . . ? N14 Li5 N17 Li8 130.4(6) . . . . ? N11 Li5 N17 Li8 -55.6(5) . . . . ? Li7 Li5 N17 Li8 89.2(4) . . . . ? Li6 Li5 N17 Li8 5.2(8) . . . . ? N10 Li8 N17 C36 173.4(5) . . . . ? N13 Li8 N17 C36 -23.8(7) 3_864 . . . ? Li5 Li8 N17 C36 112.7(5) . . . . ? Li7 Li8 N17 C36 106.3(9) 3_864 . . . ? Li6 Li8 N17 C36 20.2(5) 3_864 . . . ? C22 Li8 N17 C36 164.3(4) . . . . ? Li6 Li8 N17 C36 110.1(4) . . . . ? Li7 Li8 N17 C36 58.7(4) . . . . ? N10 Li8 N17 C42 -48.0(7) . . . . ? N13 Li8 N17 C42 114.8(6) 3_864 . . . ? Li5 Li8 N17 C42 -108.7(5) . . . . ? Li7 Li8 N17 C42 -115.1(9) 3_864 . . . ? Li6 Li8 N17 C42 158.8(4) 3_864 . . . ? C22 Li8 N17 C42 -57.0(5) . . . . ? Li6 Li8 N17 C42 -111.3(4) . . . . ? Li7 Li8 N17 C42 -162.6(5) . . . . ? N10 Li8 N17 Li5 60.6(6) . . . . ? N13 Li8 N17 Li5 -136.5(6) 3_864 . . . ? Li7 Li8 N17 Li5 -6.4(9) 3_864 . . . ? Li6 Li8 N17 Li5 -92.6(4) 3_864 . . . ? C22 Li8 N17 Li5 51.6(4) . . . . ? Li6 Li8 N17 Li5 -2.6(4) . . . . ? Li7 Li8 N17 Li5 -54.0(3) . . . . ? N7 C16 C17 C18 -59.7(6) . . . . ? C15 N9 C18 C17 -0.3(7) . . . . ? C19 N9 C18 C17 172.9(5) . . . . ? C16 C17 C18 N9 37.2(6) . . . . ? C15 N9 C19 C20 -11.5(8) . . . . ? C18 N9 C19 C20 175.2(5) . . . . ? N9 C19 C20 C21 44.8(7) . . . . ? C19 C20 C21 N8 -61.7(6) . . . . ? C15 N8 C21 C20 42.8(7) . . . . ? Li4 N8 C21 C20 -108.7(5) . . . . ? Li3 N8 C21 C20 167.4(5) . . . . ? C23 N10 C22 N11 -176.6(5) . . . . ? Li8 N10 C22 N11 -47.6(6) . . . . ? Li7 N10 C22 N11 40.5(7) 3_864 . . . ? C23 N10 C22 N12 3.8(7) . . . . ? Li8 N10 C22 N12 132.9(5) . . . . ? Li7 N10 C22 N12 -139.1(5) 3_864 . . . ? C23 N10 C22 Li8 -129.1(6) . . . . ? Li7 N10 C22 Li8 88.0(6) 3_864 . . . ? C28 N11 C22 N10 -175.5(5) . . . . ? Li6 N11 C22 N10 -38.1(7) . . . . ? Li5 N11 C22 N10 49.6(7) . . . . ? C28 N11 C22 N12 4.1(7) . . . . ? Li6 N11 C22 N12 141.5(5) . . . . ? Li5 N11 C22 N12 -130.8(5) . . . . ? C28 N11 C22 Li8 155.4(5) . . . . ? Li6 N11 C22 Li8 -67.2(4) . . . . ? Li5 N11 C22 Li8 20.5(5) . . . . ? C26 N12 C22 N10 -169.8(6) . . . . ? C25 N12 C22 N10 8.1(7) . . . . ? C26 N12 C22 N11 10.6(8) . . . . ? C25 N12 C22 N11 -171.5(5) . . . . ? C26 N12 C22 Li8 -121.2(8) . . . . ? C25 N12 C22 Li8 56.6(8) . . . . ? N13 Li8 C22 N10 -5.9(7) 3_864 . . . ? N17 Li8 C22 N10 162.2(7) . . . . ? Li5 Li8 C22 N10 -156.0(6) . . . . ? Li7 Li8 C22 N10 -50.4(4) 3_864 . . . ? Li6 Li8 C22 N10 -98.8(9) 3_864 . . . ? Li6 Li8 C22 N10 -102.6(5) . . . . ? Li7 Li8 C22 N10 -133.6(6) . . . . ? N10 Li8 C22 N11 139.8(6) . . . . ? N13 Li8 C22 N11 133.9(8) 3_864 . . . ? N17 Li8 C22 N11 -58.1(4) . . . . ? Li5 Li8 C22 N11 -16.2(4) . . . . ? Li7 Li8 C22 N11 89.4(4) 3_864 . . . ? Li6 Li8 C22 N11 41.0(8) 3_864 . . . ? Li6 Li8 C22 N11 37.2(3) . . . . ? Li7 Li8 C22 N11 6.1(4) . . . . ? N10 Li8 C22 N12 -79.8(8) . . . . ? N13 Li8 C22 N12 -85.7(10) 3_864 . . . ? N17 Li8 C22 N12 82.3(8) . . . . ? Li5 Li8 C22 N12 124.2(7) . . . . ? Li7 Li8 C22 N12 -130.2(7) 3_864 . . . ? Li6 Li8 C22 N12 -178.6(7) 3_864 . . . ? Li6 Li8 C22 N12 177.6(8) . . . . ? Li7 Li8 C22 N12 146.5(6) . . . . ? C22 N10 C23 C24 -39.6(7) . . . . ? Li8 N10 C23 C24 -170.6(5) . . . . ? Li7 N10 C23 C24 105.5(6) 3_864 . . . ? N10 C23 C24 C25 60.0(7) . . . . ? C23 C24 C25 N12 -47.0(7) . . . . ? C26 N12 C25 C24 -167.1(6) . . . . ? C22 N12 C25 C24 14.9(8) . . . . ? C22 N12 C26 C27 13.0(10) . . . . ? C25 N12 C26 C27 -165.0(6) . . . . ? N12 C26 C27 C28 -44.7(9) . . . . ? C22 N11 C28 C27 -38.1(8) . . . . ? Li6 N11 C28 C27 -176.0(5) . . . . ? Li5 N11 C28 C27 98.4(7) . . . . ? C26 C27 C28 N11 58.6(8) . . . . ? C30 N13 C29 N15 5.7(8) . . . . ? Li6 N13 C29 N15 143.2(5) . . . . ? Li8 N13 C29 N15 -128.7(5) 3_864 . . . ? C30 N13 C29 N14 -172.8(5) . . . . ? Li6 N13 C29 N14 -35.4(7) . . . . ? Li8 N13 C29 N14 52.8(7) 3_864 . . . ? C32 N15 C29 N13 14.7(8) . . . . ? C33 N15 C29 N13 -171.8(5) . . . . ? C32 N15 C29 N14 -166.8(5) . . . . ? C33 N15 C29 N14 6.7(8) . . . . ? C35 N14 C29 N13 -178.5(5) . . . . ? Li7 N14 C29 N13 -50.4(6) . . . . ? Li5 N14 C29 N13 35.7(7) . . . . ? C35 N14 C29 N15 2.9(7) . . . . ? Li7 N14 C29 N15 131.1(5) . . . . ? Li5 N14 C29 N15 -142.9(5) . . . . ? C29 N13 C30 C31 -43.4(9) . . . . ? Li6 N13 C30 C31 176.3(7) . . . . ? Li8 N13 C30 C31 91.3(8) 3_864 . . . ? N13 C30 C31 C32 59.9(9) . . . . ? C29 N15 C32 C31 3.1(9) . . . . ? C33 N15 C32 C31 -171.2(6) . . . . ? C30 C31 C32 N15 -38.8(9) . . . . ? C29 N15 C33 C34 14.2(9) . . . . ? C32 N15 C33 C34 -171.6(6) . . . . ? N15 C33 C34 C35 -42.3(9) . . . . ? C33 C34 C35 N14 54.0(9) . . . . ? C29 N14 C35 C34 -33.4(8) . . . . ? Li7 N14 C35 C34 -162.6(6) . . . . ? Li5 N14 C35 C34 113.8(7) . . . . ? C42 N17 C36 N16 178.3(5) . . . . ? Li5 N17 C36 N16 44.0(6) . . . . ? Li8 N17 C36 N16 -42.7(6) . . . . ? C42 N17 C36 N18 -3.0(7) . . . . ? Li5 N17 C36 N18 -137.3(5) . . . . ? Li8 N17 C36 N18 136.0(5) . . . . ? C37 N16 C36 N17 173.6(4) . . . . ? Li7 N16 C36 N17 -42.8(6) . . . . ? Li6 N16 C36 N17 44.6(6) 3_864 . . . ? C37 N16 C36 N18 -5.1(6) . . . . ? Li7 N16 C36 N18 138.5(5) . . . . ? Li6 N16 C36 N18 -134.1(5) 3_864 . . . ? C39 N18 C36 N17 165.9(5) . . . . ? C40 N18 C36 N17 -11.6(7) . . . . ? C39 N18 C36 N16 -15.4(7) . . . . ? C40 N18 C36 N16 167.0(5) . . . . ? C36 N16 C37 C38 42.5(6) . . . . ? Li7 N16 C37 C38 -101.7(6) . . . . ? Li6 N16 C37 C38 177.1(5) 3_864 . . . ? N16 C37 C38 C39 -61.0(6) . . . . ? C36 N18 C39 C38 -5.0(7) . . . . ? C40 N18 C39 C38 172.7(5) . . . . ? C37 C38 C39 N18 41.7(6) . . . . ? C36 N18 C40 C41 -10.6(8) . . . . ? C39 N18 C40 C41 171.7(5) . . . . ? N18 C40 C41 C42 43.5(7) . . . . ? C40 C41 C42 N17 -59.8(7) . . . . ? C36 N17 C42 C41 39.6(7) . . . . ? Li5 N17 C42 C41 175.5(5) . . . . ? Li8 N17 C42 C41 -98.9(6) . . . . ? C58 B1 C50 C52 163.9(6) . . . . ? C56 B1 C50 C52 39.6(8) . . . . ? C54 B1 C50 C52 -76.3(7) . . . . ? C58 B1 C50 C51 -73.7(7) . . . . ? C56 B1 C50 C51 162.0(6) . . . . ? C54 B1 C50 C51 46.1(8) . . . . ? C58 B1 C50 C53 44.5(8) . . . . ? C56 B1 C50 C53 -79.8(7) . . . . ? C54 B1 C50 C53 164.3(6) . . . . ? C50 B1 C54 C55 53.2(9) . . . . ? C58 B1 C54 C55 176.2(7) . . . . ? C56 B1 C54 C55 -71.3(8) . . . . ? C50 B1 C56 C57 64.3(8) . . . . ? C58 B1 C56 C57 -62.1(7) . . . . ? C54 B1 C56 C57 -173.5(6) . . . . ? C50 B1 C58 C59 168.3(6) . . . . ? C56 B1 C58 C59 -63.0(8) . . . . ? C54 B1 C58 C59 44.8(8) . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 20.50 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.571 _refine_diff_density_min -0.227 _refine_diff_density_rms 0.054 # Attachment 'compound10.cif' data_aw0506 _database_code_depnum_ccdc_archive 'CCDC 618487' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H73 Li8 N8, B C6 H16' _chemical_formula_sum 'C48 H89 B Li8 N18' _chemical_formula_weight 984.70 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 22.756(5) _cell_length_b 15.126(3) _cell_length_c 16.689(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.85(3) _cell_angle_gamma 90.00 _cell_volume 5724(2) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 38535 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.46 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.143 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.806 _exptl_absorpt_correction_T_max 0.976 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; The boron-containing anion in the structure is highly disordered, and the organic groups have been modelled over several sites with partial occupancies, hence the H...H short contacts between the disordered groups. The following constraints were applied during refinement: SIMU 0.01 0.02 2 N13 C39 C40 C41 SIMU 0.01 0.02 2 C38 N15 C42 C43 C44 DFIX 1.00 0.06 B1 H1B DFIX 81 0.005 B1 C1' B1 C3' B1 C5' B1 C5" DFIX 81.663 0.02 C1' C3' C1' C5' C3' C5' DFIX 1.54 0.005 C1' C2' C3' C4' C5' C6' C5" C6" ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_reflns_number 37618 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_sigmaI/netI 0.0466 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.70 _diffrn_reflns_theta_max 26.37 _reflns_number_total 11645 _reflns_number_gt 8213 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick 1997)' _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^)+(0.1689P)^2^+7.6922P] 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 11645 _refine_ls_number_parameters 653 _refine_ls_number_restraints 54 _refine_ls_R_factor_all 0.1341 _refine_ls_R_factor_gt 0.1025 _refine_ls_wR_factor_ref 0.3141 _refine_ls_wR_factor_gt 0.2812 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.38828(12) 0.07454(19) 0.40900(16) 0.0373(6) Uani 1 1 d . . . N2 N 0.46534(12) 0.05895(18) 0.32908(15) 0.0376(6) Uani 1 1 d . . . N3 N 0.37167(12) 0.10093(19) 0.26919(16) 0.0406(6) Uani 1 1 d . . . N4 N 0.57881(12) -0.08680(18) 0.38372(16) 0.0388(6) Uani 1 1 d . . . N5 N 0.60821(12) 0.05534(18) 0.41594(16) 0.0382(6) Uani 1 1 d . . . N6 N 0.65338(13) -0.0219(2) 0.31361(17) 0.0479(7) Uani 1 1 d . . . N7 N 0.43194(13) -0.14650(18) 0.40526(16) 0.0402(6) Uani 1 1 d . . . N8 N 0.49215(12) -0.20000(17) 0.51157(17) 0.0389(6) Uani 1 1 d . . . N9 N 0.43106(13) -0.29960(19) 0.43371(18) 0.0437(7) Uani 1 1 d . . . C1 C 0.40786(14) 0.07805(19) 0.33562(18) 0.0327(6) Uani 1 1 d . . . C2 C 0.32486(15) 0.0868(3) 0.4135(2) 0.0460(8) Uani 1 1 d . . . H2A H 0.3171 0.1017 0.4694 0.055 Uiso 1 1 calc R . . H2B H 0.3041 0.0309 0.3988 0.055 Uiso 1 1 calc R . . C3 C 0.30113(17) 0.1595(3) 0.3577(2) 0.0529(9) Uani 1 1 d . . . H3A H 0.2583 0.1672 0.3621 0.063 Uiso 1 1 calc R . . H3B H 0.3211 0.2161 0.3724 0.063 Uiso 1 1 calc R . . C4 C 0.31217(16) 0.1343(3) 0.2734(2) 0.0493(9) Uani 1 1 d . . . H4A H 0.2835 0.0883 0.2537 0.059 Uiso 1 1 calc R . . H4B H 0.3061 0.1865 0.2379 0.059 Uiso 1 1 calc R . . C5 C 0.38608(17) 0.0840(3) 0.1861(2) 0.0473(8) Uani 1 1 d . . . H5A H 0.3892 0.1410 0.1577 0.057 Uiso 1 1 calc R . . H5B H 0.3538 0.0495 0.1575 0.057 Uiso 1 1 calc R . . C6 C 0.44283(18) 0.0341(3) 0.1843(2) 0.0522(9) Uani 1 1 d . . . H6A H 0.4583 0.0401 0.1309 0.063 Uiso 1 1 calc R . . H6B H 0.4365 -0.0294 0.1948 0.063 Uiso 1 1 calc R . . C7 C 0.48622(16) 0.0730(3) 0.2491(2) 0.0458(8) Uani 1 1 d . . . H7A H 0.5252 0.0446 0.2467 0.055 Uiso 1 1 calc R . . H7B H 0.4908 0.1371 0.2395 0.055 Uiso 1 1 calc R . . C8 C 0.61384(14) -0.0177(2) 0.37128(18) 0.0371(7) Uani 1 1 d . . . C9 C 0.59175(18) -0.1677(3) 0.3405(2) 0.0514(9) Uani 1 1 d . . . H9A H 0.5596 -0.2110 0.3452 0.062 Uiso 1 1 calc R . . H9B H 0.6288 -0.1941 0.3649 0.062 Uiso 1 1 calc R . . C10 C 0.59780(18) -0.1483(3) 0.2526(2) 0.0590(11) Uani 1 1 d . . . H10A H 0.6049 -0.2037 0.2234 0.071 Uiso 1 1 calc R . . H10B H 0.5612 -0.1209 0.2278 0.071 Uiso 1 1 calc R . . C11 C 0.6490(2) -0.0859(3) 0.2479(2) 0.0615(11) Uani 1 1 d . . . H11A H 0.6860 -0.1206 0.2494 0.074 Uiso 1 1 calc R . . H11B H 0.6445 -0.0539 0.1960 0.074 Uiso 1 1 calc R . . C12 C 0.70020(17) 0.0435(3) 0.3075(3) 0.0571(10) Uani 1 1 d . . . H12A H 0.6923 0.0778 0.2572 0.069 Uiso 1 1 calc R . . H12B H 0.7384 0.0127 0.3051 0.069 Uiso 1 1 calc R . . C13 C 0.70423(17) 0.1059(3) 0.3784(3) 0.0579(10) Uani 1 1 d . . . H13A H 0.7240 0.0763 0.4263 0.069 Uiso 1 1 calc R . . H13B H 0.7275 0.1588 0.3663 0.069 Uiso 1 1 calc R . . C14 C 0.64245(16) 0.1327(3) 0.3946(2) 0.0477(8) Uani 1 1 d . . . H14A H 0.6442 0.1761 0.4392 0.057 Uiso 1 1 calc R . . H14B H 0.6228 0.1614 0.3462 0.057 Uiso 1 1 calc R . . C15 C 0.45151(14) -0.2161(2) 0.45011(19) 0.0354(7) Uani 1 1 d . . . C16 C 0.3917(2) -0.1666(3) 0.3339(3) 0.0630(12) Uani 1 1 d . . . H16A H 0.4152 -0.1849 0.2895 0.076 Uiso 1 1 calc R . . H16B H 0.3698 -0.1122 0.3168 0.076 Uiso 1 1 calc R . . C17 C 0.3489(2) -0.2371(3) 0.3485(3) 0.0686(12) Uani 1 1 d . . . H17A H 0.3233 -0.2488 0.2987 0.082 Uiso 1 1 calc R . . H17B H 0.3237 -0.2184 0.3909 0.082 Uiso 1 1 calc R . . C18 C 0.38224(18) -0.3193(3) 0.3743(3) 0.0556(10) Uani 1 1 d . . . H18A H 0.3551 -0.3617 0.3974 0.067 Uiso 1 1 calc R . . H18B H 0.3977 -0.3475 0.3268 0.067 Uiso 1 1 calc R . . C19 C 0.45352(18) -0.3773(2) 0.4774(3) 0.0564(10) Uani 1 1 d . . . H19A H 0.4575 -0.4264 0.4392 0.068 Uiso 1 1 calc R . . H19B H 0.4250 -0.3956 0.5159 0.068 Uiso 1 1 calc R . . C20 C 0.5128(2) -0.3592(3) 0.5228(3) 0.0662(12) Uani 1 1 d . . . H20A H 0.5229 -0.4073 0.5617 0.079 Uiso 1 1 calc R . . H20B H 0.5439 -0.3559 0.4848 0.079 Uiso 1 1 calc R . . C21 C 0.5085(2) -0.2737(3) 0.5658(3) 0.0620(11) Uani 1 1 d . . . H21A H 0.4787 -0.2792 0.6055 0.074 Uiso 1 1 calc R . . H21B H 0.5470 -0.2606 0.5956 0.074 Uiso 1 1 calc R . . Li1 Li 0.4401(3) 0.1174(4) 0.5040(3) 0.0467(14) Uani 1 1 d . . . Li2 Li 0.5236(3) 0.0951(4) 0.4194(3) 0.0428(13) Uani 1 1 d . . . Li3 Li 0.5914(3) 0.0409(4) 0.5311(4) 0.0469(13) Uani 1 1 d . . . Li4 Li 0.4920(3) -0.0567(4) 0.3815(3) 0.0424(12) Uani 1 1 d . . . H1 H 0.5000 0.0000 0.5000 0.034(12) Uiso 1 2 d S . . N10 N 0.12224(12) 0.42270(19) 0.04249(17) 0.0418(6) Uani 1 1 d . . . N11 N 0.06435(13) 0.41290(19) 0.14942(16) 0.0425(7) Uani 1 1 d . . . N12 N 0.15884(14) 0.3449(2) 0.1592(2) 0.0540(8) Uani 1 1 d . . . N13 N 0.07215(13) 0.63481(19) 0.09978(18) 0.0455(7) Uani 1 1 d U . . N14 N -0.00171(13) 0.69948(19) 0.01721(17) 0.0417(7) Uani 1 1 d . . . N15 N 0.06244(15) 0.7909(2) 0.0985(2) 0.0525(8) Uani 1 1 d U . . N16 N 0.05918(13) 0.4522(2) -0.15254(17) 0.0442(7) Uani 1 1 d . . . N17 N 0.09069(13) 0.5844(2) -0.09688(18) 0.0442(7) Uani 1 1 d . . . N18 N 0.14374(13) 0.5209(2) -0.19787(18) 0.0491(7) Uani 1 1 d . . . C31 C 0.11554(15) 0.3941(2) 0.1173(2) 0.0410(7) Uani 1 1 d . . . C32 C 0.17988(17) 0.4051(3) 0.0130(3) 0.0527(9) Uani 1 1 d . . . H32A H 0.2093 0.4469 0.0385 0.063 Uiso 1 1 calc R . . H32B H 0.1775 0.4148 -0.0459 0.063 Uiso 1 1 calc R . . C33 C 0.19949(19) 0.3120(3) 0.0314(3) 0.0622(11) Uani 1 1 d . . . H33A H 0.1697 0.2695 0.0080 0.075 Uiso 1 1 calc R . . H33B H 0.2374 0.3000 0.0086 0.075 Uiso 1 1 calc R . . C34 C 0.20641(18) 0.3031(3) 0.1212(3) 0.0695(13) Uani 1 1 d . . . H34A H 0.2078 0.2396 0.1356 0.083 Uiso 1 1 calc R . . H34B H 0.2443 0.3301 0.1420 0.083 Uiso 1 1 calc R . . C35 C 0.1614(2) 0.3320(4) 0.2460(3) 0.0684(13) Uani 1 1 d . . . H35A H 0.2001 0.3527 0.2707 0.082 Uiso 1 1 calc R . . H35B H 0.1580 0.2682 0.2578 0.082 Uiso 1 1 calc R . . C36 C 0.1132(2) 0.3812(4) 0.2826(3) 0.0775(15) Uani 1 1 d . . . H36A H 0.1241 0.4443 0.2895 0.093 Uiso 1 1 calc R . . H36B H 0.1070 0.3562 0.3360 0.093 Uiso 1 1 calc R . . C37 C 0.05737(19) 0.3727(3) 0.2272(2) 0.0585(10) Uani 1 1 d . . . H37A H 0.0474 0.3094 0.2196 0.070 Uiso 1 1 calc R . . H37B H 0.0244 0.4017 0.2521 0.070 Uiso 1 1 calc R . . C38 C 0.04441(15) 0.7090(2) 0.07203(19) 0.0392(7) Uani 1 1 d U . . C39 C 0.1263(3) 0.6478(3) 0.1520(4) 0.0910(17) Uani 1 1 d U . . H39A H 0.1333 0.5938 0.1850 0.109 Uiso 1 1 calc R . . H39B H 0.1594 0.6531 0.1174 0.109 Uiso 1 1 calc R . . C40 C 0.1286(3) 0.7175(4) 0.2019(4) 0.115(2) Uani 1 1 d U . . H40A H 0.1697 0.7244 0.2256 0.138 Uiso 1 1 calc R . . H40B H 0.1038 0.7045 0.2465 0.138 Uiso 1 1 calc R . . C41 C 0.1085(2) 0.8048(3) 0.1640(3) 0.0752(14) Uani 1 1 d U . . H41A H 0.0932 0.8434 0.2054 0.090 Uiso 1 1 calc R . . H41B H 0.1426 0.8350 0.1428 0.090 Uiso 1 1 calc R . . C42 C 0.0367(2) 0.8735(3) 0.0660(3) 0.0660(11) Uani 1 1 d U . . H42A H 0.0685 0.9164 0.0579 0.079 Uiso 1 1 calc R . . H42B H 0.0109 0.8993 0.1047 0.079 Uiso 1 1 calc R . . C43 C 0.0018(3) 0.8568(3) -0.0119(4) 0.0926(17) Uani 1 1 d U . . H43A H -0.0240 0.9082 -0.0257 0.111 Uiso 1 1 calc R . . H43B H 0.0290 0.8498 -0.0548 0.111 Uiso 1 1 calc R . . C44 C -0.0333(2) 0.7795(3) -0.0081(3) 0.0729(13) Uani 1 1 d U . . H44A H -0.0538 0.7690 -0.0619 0.087 Uiso 1 1 calc R . . H44B H -0.0638 0.7907 0.0295 0.087 Uiso 1 1 calc R . . C45 C 0.09823(15) 0.5193(2) -0.14957(19) 0.0412(7) Uani 1 1 d . . . C46 C 0.06960(19) 0.3786(3) -0.2064(2) 0.0563(10) Uani 1 1 d . . . H46A H 0.0324 0.3453 -0.2184 0.068 Uiso 1 1 calc R . . H46B H 0.0990 0.3379 -0.1794 0.068 Uiso 1 1 calc R . . C47 C 0.0916(2) 0.4109(3) -0.2840(2) 0.0625(11) Uani 1 1 d . . . H47A H 0.0979 0.3603 -0.3199 0.075 Uiso 1 1 calc R . . H47B H 0.0623 0.4511 -0.3120 0.075 Uiso 1 1 calc R . . C48 C 0.1487(2) 0.4589(3) -0.2635(2) 0.0620(11) Uani 1 1 d . . . H48A H 0.1802 0.4155 -0.2480 0.074 Uiso 1 1 calc R . . H48B H 0.1599 0.4912 -0.3114 0.074 Uiso 1 1 calc R . . C49 C 0.19481(16) 0.5792(3) -0.1834(3) 0.0560(10) Uani 1 1 d . . . H49A H 0.1961 0.6206 -0.2292 0.067 Uiso 1 1 calc R . . H49B H 0.2313 0.5433 -0.1804 0.067 Uiso 1 1 calc R . . C50 C 0.19297(18) 0.6314(3) -0.1069(3) 0.0609(11) Uani 1 1 d . . . H50A H 0.2189 0.6839 -0.1082 0.073 Uiso 1 1 calc R . . H50B H 0.2070 0.5945 -0.0602 0.073 Uiso 1 1 calc R . . C51 C 0.12984(18) 0.6603(3) -0.0995(3) 0.0537(9) Uani 1 1 d . . . H51A H 0.1280 0.6957 -0.0498 0.064 Uiso 1 1 calc R . . H51B H 0.1165 0.6982 -0.1458 0.064 Uiso 1 1 calc R . . Li5 Li -0.0253(3) 0.4689(4) -0.1356(4) 0.0486(14) Uani 1 1 d . . . Li6 Li 0.0541(3) 0.4014(4) -0.0408(4) 0.0508(15) Uani 1 1 d . . . Li7 Li 0.0874(3) 0.5436(4) 0.0171(4) 0.0485(14) Uani 1 1 d . . . Li8 Li 0.0080(3) 0.6135(4) -0.0731(4) 0.0467(13) Uani 1 1 d . . . H2 H 0.0000 0.5000 0.0000 0.052(15) Uiso 1 2 d S . . B1 B 0.2491(3) 0.5143(6) 0.5248(6) 0.120(3) Uiso 1 1 d D . . H1B H 0.229(3) 0.475(4) 0.562(3) 0.144(3) Uiso 1 1 d D . . C5' C 0.3062(3) 0.4794(5) 0.4840(5) 0.084(2) Uiso 0.728(9) 1 d PD A 1 H5'1 H 0.3076 0.5077 0.4307 0.101 Uiso 0.728(9) 1 calc PR A 1 H5'2 H 0.3421 0.4971 0.5178 0.101 Uiso 0.728(9) 1 calc PR A 1 C6' C 0.3059(5) 0.3793(5) 0.4736(11) 0.1289(16) Uiso 0.728(9) 1 d PD A 1 H6'1 H 0.3148 0.3511 0.5261 0.193 Uiso 0.728(9) 1 calc PR A 1 H6'2 H 0.3358 0.3624 0.4376 0.193 Uiso 0.728(9) 1 calc PR A 1 H6'3 H 0.2670 0.3601 0.4506 0.193 Uiso 0.728(9) 1 calc PR A 1 C5" C 0.2632(5) 0.4344(6) 0.4627(8) 0.084(2) Uiso 0.272(9) 1 d PRD A 2 H5"1 H 0.2311 0.3906 0.4647 0.101 Uiso 0.272(9) 1 calc PR A 2 H5"2 H 0.2594 0.4601 0.4079 0.101 Uiso 0.272(9) 1 calc PR A 2 C6" C 0.3215(9) 0.382(2) 0.471(3) 0.1289(16) Uiso 0.272(9) 1 d PD A 2 H6"1 H 0.3532 0.4204 0.4942 0.193 Uiso 0.272(9) 1 calc PR A 2 H6"2 H 0.3310 0.3625 0.4173 0.193 Uiso 0.272(9) 1 calc PR A 2 H6"3 H 0.3173 0.3308 0.5054 0.193 Uiso 0.272(9) 1 calc PR A 2 C3' C 0.2685(5) 0.6156(8) 0.5482(6) 0.205(4) Uiso 1 1 d D A 2 H3'1 H 0.2955 0.6365 0.5087 0.246 Uiso 1 1 calc R A 2 H3'2 H 0.2328 0.6532 0.5419 0.246 Uiso 1 1 calc R A 2 C4' C 0.2985(4) 0.6312(6) 0.6322(5) 0.1289(16) Uiso 1 1 d D A 2 H4'1 H 0.2785 0.5965 0.6714 0.193 Uiso 1 1 calc R A 2 H4'2 H 0.2964 0.6941 0.6457 0.193 Uiso 1 1 calc R A 2 H4'3 H 0.3399 0.6129 0.6337 0.193 Uiso 1 1 calc R A 2 C2' C 0.1725(4) 0.5786(6) 0.4173(5) 0.1289(16) Uiso 1 1 d D A 2 H2'1 H 0.1688 0.6385 0.4386 0.193 Uiso 1 1 calc R A 2 H2'2 H 0.1367 0.5633 0.3834 0.193 Uiso 1 1 calc R A 2 H2'3 H 0.2067 0.5759 0.3853 0.193 Uiso 1 1 calc R A 2 C1' C 0.1812(5) 0.5120(8) 0.4883(6) 0.205(4) Uiso 1 1 d D A 2 H1'1 H 0.1707 0.4516 0.4691 0.246 Uiso 1 1 calc R A 2 H1'2 H 0.1551 0.5280 0.5305 0.246 Uiso 1 1 calc R A 2 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 N1 0.0333(13) 0.0401(15) 0.0378(14) -0.0003(11) -0.0001(10) 0.0014(11) N2 0.0397(14) 0.0381(15) 0.0344(13) 0.0010(11) 0.0004(11) 0.0030(11) N3 0.0414(15) 0.0407(15) 0.0382(14) 0.0038(12) -0.0055(11) 0.0043(12) N4 0.0398(15) 0.0371(15) 0.0393(14) -0.0078(11) 0.0030(11) 0.0035(12) N5 0.0369(14) 0.0382(15) 0.0395(14) -0.0015(11) 0.0040(11) -0.0013(11) N6 0.0414(16) 0.061(2) 0.0418(15) -0.0018(14) 0.0065(12) 0.0088(14) N7 0.0466(16) 0.0352(15) 0.0374(14) -0.0041(11) -0.0047(12) -0.0039(12) N8 0.0444(15) 0.0288(13) 0.0423(14) -0.0005(11) -0.0030(12) 0.0030(11) N9 0.0454(16) 0.0325(14) 0.0527(17) -0.0035(12) 0.0022(13) -0.0049(12) C1 0.0369(16) 0.0255(14) 0.0348(15) -0.0001(11) -0.0025(12) -0.0016(12) C2 0.0366(17) 0.056(2) 0.0451(18) 0.0025(16) -0.0004(14) 0.0044(15) C3 0.0415(19) 0.057(2) 0.060(2) 0.0015(18) 0.0005(16) 0.0110(17) C4 0.0395(18) 0.054(2) 0.052(2) 0.0090(17) -0.0074(15) 0.0041(16) C5 0.058(2) 0.047(2) 0.0355(17) 0.0051(15) -0.0040(15) -0.0037(17) C6 0.068(2) 0.051(2) 0.0377(18) 0.0005(16) 0.0073(16) 0.0034(19) C7 0.046(2) 0.050(2) 0.0417(17) 0.0091(15) 0.0049(15) 0.0034(16) C8 0.0323(15) 0.0437(18) 0.0347(15) 0.0004(13) -0.0013(12) 0.0065(13) C9 0.051(2) 0.046(2) 0.056(2) -0.0158(17) 0.0016(17) 0.0065(17) C10 0.056(2) 0.071(3) 0.050(2) -0.0228(19) -0.0026(17) 0.016(2) C11 0.066(3) 0.079(3) 0.0407(19) -0.0070(19) 0.0082(17) 0.024(2) C12 0.0392(19) 0.068(3) 0.066(2) 0.014(2) 0.0147(17) 0.0083(18) C13 0.0398(19) 0.057(2) 0.076(3) 0.011(2) 0.0034(18) -0.0045(17) C14 0.0417(19) 0.046(2) 0.056(2) 0.0020(16) 0.0057(15) -0.0046(15) C15 0.0376(16) 0.0281(15) 0.0411(16) -0.0056(12) 0.0073(13) -0.0023(12) C16 0.072(3) 0.054(2) 0.058(2) 0.0011(19) -0.025(2) -0.014(2) C17 0.059(3) 0.068(3) 0.076(3) -0.010(2) -0.015(2) -0.007(2) C18 0.056(2) 0.046(2) 0.063(2) -0.0102(18) -0.0067(18) -0.0149(18) C19 0.059(2) 0.0309(18) 0.079(3) 0.0064(18) 0.001(2) -0.0078(16) C20 0.071(3) 0.041(2) 0.084(3) 0.009(2) -0.005(2) 0.003(2) C21 0.081(3) 0.039(2) 0.063(2) 0.0077(18) -0.015(2) 0.0036(19) Li1 0.045(3) 0.055(4) 0.039(3) -0.001(3) -0.001(2) -0.007(3) Li2 0.042(3) 0.043(3) 0.043(3) -0.008(2) -0.001(2) 0.000(2) Li3 0.054(3) 0.044(3) 0.043(3) 0.000(3) 0.005(3) 0.006(3) Li4 0.041(3) 0.042(3) 0.043(3) 0.001(2) 0.001(2) -0.001(2) N10 0.0377(15) 0.0411(16) 0.0460(15) 0.0030(12) -0.0005(12) 0.0002(12) N11 0.0489(17) 0.0395(16) 0.0381(14) 0.0020(12) -0.0019(12) -0.0027(13) N12 0.0447(17) 0.059(2) 0.0562(18) 0.0180(15) -0.0102(14) 0.0018(15) N13 0.0486(16) 0.0356(15) 0.0498(16) -0.0052(12) -0.0097(13) -0.0054(13) N14 0.0448(16) 0.0340(14) 0.0449(15) -0.0040(12) -0.0043(12) -0.0014(12) N15 0.065(2) 0.0352(16) 0.0550(17) -0.0122(13) -0.0082(15) -0.0091(14) N16 0.0480(16) 0.0420(16) 0.0428(15) -0.0076(12) 0.0055(12) -0.0002(13) N17 0.0457(16) 0.0405(16) 0.0466(16) 0.0005(13) 0.0051(12) -0.0059(13) N18 0.0439(16) 0.0579(19) 0.0461(16) 0.0080(14) 0.0071(13) 0.0055(14) C31 0.0390(17) 0.0375(18) 0.0452(18) -0.0003(14) -0.0043(14) -0.0048(14) C32 0.044(2) 0.052(2) 0.063(2) 0.0060(18) 0.0102(17) 0.0036(17) C33 0.047(2) 0.057(2) 0.084(3) 0.010(2) 0.012(2) 0.0110(19) C34 0.042(2) 0.071(3) 0.094(3) 0.025(3) -0.002(2) 0.009(2) C35 0.059(2) 0.084(3) 0.059(2) 0.030(2) -0.016(2) -0.011(2) C36 0.094(4) 0.096(4) 0.040(2) 0.012(2) -0.008(2) -0.011(3) C37 0.060(2) 0.068(3) 0.047(2) 0.0101(19) 0.0056(17) 0.003(2) C38 0.0443(18) 0.0340(16) 0.0394(16) -0.0103(13) 0.0036(13) -0.0038(14) C39 0.094(3) 0.055(3) 0.113(4) -0.006(3) -0.060(3) -0.006(2) C40 0.122(4) 0.070(3) 0.138(4) -0.041(3) -0.080(4) 0.020(3) C41 0.083(3) 0.050(2) 0.086(3) -0.025(2) -0.031(3) 0.000(2) C42 0.086(3) 0.037(2) 0.072(3) -0.0041(18) -0.013(2) -0.009(2) C43 0.120(4) 0.049(2) 0.101(4) 0.004(2) -0.040(3) -0.003(3) C44 0.079(3) 0.040(2) 0.093(3) -0.003(2) -0.030(3) 0.004(2) C45 0.0415(18) 0.0453(19) 0.0364(16) 0.0053(14) 0.0013(13) 0.0055(15) C46 0.062(2) 0.051(2) 0.057(2) -0.0149(18) 0.0065(18) 0.0075(19) C47 0.069(3) 0.072(3) 0.046(2) -0.0093(19) 0.0031(18) 0.021(2) C48 0.069(3) 0.071(3) 0.048(2) 0.004(2) 0.0166(19) 0.016(2) C49 0.0363(18) 0.068(3) 0.064(2) 0.025(2) 0.0073(16) 0.0093(17) C50 0.050(2) 0.063(3) 0.068(3) 0.015(2) -0.0048(19) -0.0129(19) C51 0.056(2) 0.047(2) 0.059(2) 0.0039(18) 0.0077(18) -0.0108(18) Li5 0.053(3) 0.040(3) 0.053(3) -0.002(3) 0.005(3) 0.001(3) Li6 0.055(4) 0.048(4) 0.048(3) 0.001(3) -0.002(3) -0.009(3) Li7 0.057(4) 0.043(3) 0.045(3) 0.002(3) 0.001(3) 0.004(3) Li8 0.043(3) 0.049(3) 0.047(3) -0.011(3) -0.001(2) -0.003(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 N1 C1 1.339(4) . ? N1 C2 1.463(4) . ? N1 Li1 2.003(6) . ? N1 Li3 2.045(7) 3_656 ? N2 C1 1.353(4) . ? N2 C7 1.470(4) . ? N2 Li2 1.997(6) . ? N2 Li4 2.025(6) . ? N3 C1 1.368(4) . ? N3 C4 1.452(5) . ? N3 C5 1.473(4) . ? N4 C8 1.342(4) . ? N4 C9 1.463(4) . ? N4 Li1 2.011(7) 3_656 ? N4 Li4 2.025(6) . ? N5 C8 1.345(4) . ? N5 C14 1.466(4) . ? N5 Li3 2.002(7) . ? N5 Li2 2.023(6) . ? N6 C8 1.373(4) . ? N6 C11 1.461(5) . ? N6 C12 1.463(5) . ? N7 C15 1.346(4) . ? N7 C16 1.471(4) . ? N7 Li4 1.991(7) . ? N7 Li3 2.015(7) 3_656 ? N8 C15 1.344(4) . ? N8 C21 1.464(5) . ? N8 Li2 2.010(6) 3_656 ? N8 Li1 2.018(7) 3_656 ? N9 C15 1.366(4) . ? N9 C19 1.453(5) . ? N9 C18 1.457(5) . ? C2 C3 1.511(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.500(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.498(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.520(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C9 C10 1.513(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.506(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.510(6) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.510(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C16 C17 1.477(6) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.500(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.514(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.487(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? Li1 N4 2.011(7) 3_656 ? Li1 N8 2.018(7) 3_656 ? Li1 Li2 2.484(8) . ? Li1 Li4 2.526(8) 3_656 ? Li1 Li3 2.553(9) 3_656 ? Li1 Li2 3.531(9) 3_656 ? Li1 H1 2.242(7) . ? Li2 N8 2.010(6) 3_656 ? Li2 Li3 2.459(8) . ? Li2 Li4 2.472(8) . ? Li2 Li4 3.422(8) 3_656 ? Li2 Li3 3.483(9) 3_656 ? Li2 Li1 3.531(9) 3_656 ? Li2 H1 2.072(6) . ? Li3 N7 2.015(7) 3_656 ? Li3 N1 2.045(7) 3_656 ? Li3 Li4 2.501(8) 3_656 ? Li3 Li1 2.553(9) 3_656 ? Li3 Li2 3.483(9) 3_656 ? Li3 H1 2.190(6) . ? Li4 Li3 2.501(8) 3_656 ? Li4 Li1 2.526(8) 3_656 ? Li4 Li2 3.422(8) 3_656 ? Li4 H1 2.150(6) . ? N10 C31 1.342(4) . ? N10 C32 1.464(5) . ? N10 Li6 2.019(7) . ? N10 Li7 2.024(7) . ? N11 C31 1.353(5) . ? N11 C37 1.454(5) . ? N11 Li5 2.000(7) 3_565 ? N11 Li8 2.035(6) 3_565 ? N12 C31 1.378(4) . ? N12 C34 1.446(6) . ? N12 C35 1.458(5) . ? N13 C38 1.351(5) . ? N13 C39 1.462(5) . ? N13 Li7 2.002(7) . ? N13 Li5 2.015(7) 3_565 ? N14 C38 1.341(4) . ? N14 C44 1.451(5) . ? N14 Li6 1.996(7) 3_565 ? N14 Li8 2.017(7) . ? N15 C38 1.366(4) . ? N15 C42 1.464(5) . ? N15 C41 1.465(5) . ? N16 C45 1.348(5) . ? N16 C46 1.463(5) . ? N16 Li5 1.983(7) . ? N16 Li6 2.029(7) . ? N17 C45 1.341(5) . ? N17 C51 1.456(5) . ? N17 Li8 2.004(7) . ? N17 Li7 2.007(7) . ? N18 C45 1.365(4) . ? N18 C48 1.453(5) . ? N18 C49 1.463(5) . ? C32 C33 1.501(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.499(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.497(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.513(6) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C39 C40 1.341(7) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.518(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.485(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.420(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C46 C47 1.508(6) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.502(7) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.504(6) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.517(6) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? Li5 N11 2.000(7) 3_565 ? Li5 N13 2.015(7) 3_565 ? Li5 Li8 2.512(8) . ? Li5 Li6 2.515(9) . ? Li5 Li7 2.533(9) 3_565 ? Li5 H2 2.335(6) . ? Li6 N14 1.996(7) 3_565 ? Li6 Li7 2.452(9) . ? Li6 Li8 2.472(9) 3_565 ? Li6 Li7 3.381(10) 3_565 ? Li6 Li8 3.403(9) . ? Li6 H2 2.084(7) . ? Li7 Li8 2.487(9) . ? Li7 Li5 2.533(9) 3_565 ? Li7 Li6 3.381(10) 3_565 ? Li7 Li8 3.402(9) 3_565 ? Li7 H2 2.093(7) . ? Li8 N11 2.035(6) 3_565 ? Li8 Li6 2.472(9) 3_565 ? Li8 Li7 3.402(9) 3_565 ? Li8 H2 2.122(7) . ? B1 C5' 1.604(8) . ? B1 C1' 1.613(8) . ? B1 C3' 1.633(8) . ? B1 C5" 1.641(8) . ? B1 H1B 1.00(6) . ? C5' C6' 1.524(5) . ? C5' H5'1 0.9900 . ? C5' H5'2 0.9900 . ? C6' H6'1 0.9800 . ? C6' H6'2 0.9800 . ? C6' H6'3 0.9800 . ? C5" C6" 1.538(5) . ? C5" H5"1 0.9900 . ? C5" H5"2 0.9900 . ? C6" H6"1 0.9800 . ? C6" H6"2 0.9800 . ? C6" H6"3 0.9800 . ? C3' C4' 1.525(5) . ? C3' H3'1 0.9900 . ? C3' H3'2 0.9900 . ? C4' H4'1 0.9800 . ? C4' H4'2 0.9800 . ? C4' H4'3 0.9800 . ? C2' C1' 1.554(5) . ? C2' H2'1 0.9800 . ? C2' H2'2 0.9800 . ? C2' H2'3 0.9800 . ? C1' H1'1 0.9900 . ? C1' H1'2 0.9900 . ? 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 N1 C2 116.6(3) . . ? C1 N1 Li1 119.5(3) . . ? C2 N1 Li1 115.9(3) . . ? C1 N1 Li3 113.7(3) . 3_656 ? C2 N1 Li3 105.4(3) . 3_656 ? Li1 N1 Li3 78.2(3) . 3_656 ? C1 N2 C7 115.6(3) . . ? C1 N2 Li2 117.7(3) . . ? C7 N2 Li2 113.6(3) . . ? C1 N2 Li4 113.9(3) . . ? C7 N2 Li4 114.1(3) . . ? Li2 N2 Li4 75.9(3) . . ? C1 N3 C4 123.3(3) . . ? C1 N3 C5 123.5(3) . . ? C4 N3 C5 112.8(3) . . ? C8 N4 C9 115.4(3) . . ? C8 N4 Li1 120.0(3) . 3_656 ? C9 N4 Li1 109.6(3) . 3_656 ? C8 N4 Li4 114.4(3) . . ? C9 N4 Li4 114.6(3) . . ? Li1 N4 Li4 77.5(3) 3_656 . ? C8 N5 C14 116.3(3) . . ? C8 N5 Li3 118.5(3) . . ? C14 N5 Li3 117.9(3) . . ? C8 N5 Li2 113.3(3) . . ? C14 N5 Li2 107.2(3) . . ? Li3 N5 Li2 75.3(3) . . ? C8 N6 C11 123.4(3) . . ? C8 N6 C12 122.8(3) . . ? C11 N6 C12 113.6(3) . . ? C15 N7 C16 116.3(3) . . ? C15 N7 Li4 116.4(3) . . ? C16 N7 Li4 111.7(3) . . ? C15 N7 Li3 114.6(3) . 3_656 ? C16 N7 Li3 114.6(3) . 3_656 ? Li4 N7 Li3 77.3(3) . 3_656 ? C15 N8 C21 117.1(3) . . ? C15 N8 Li2 115.9(3) . 3_656 ? C21 N8 Li2 107.1(3) . 3_656 ? C15 N8 Li1 119.8(3) . 3_656 ? C21 N8 Li1 113.2(3) . 3_656 ? Li2 N8 Li1 76.1(3) 3_656 3_656 ? C15 N9 C19 123.2(3) . . ? C15 N9 C18 123.6(3) . . ? C19 N9 C18 113.1(3) . . ? N1 C1 N2 117.6(3) . . ? N1 C1 N3 121.8(3) . . ? N2 C1 N3 120.6(3) . . ? N1 C2 C3 111.3(3) . . ? N1 C2 H2A 109.4 . . ? C3 C2 H2A 109.4 . . ? N1 C2 H2B 109.4 . . ? C3 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C4 C3 C2 108.2(3) . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3B 110.1 . . ? C2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? N3 C4 C3 111.4(3) . . ? N3 C4 H4A 109.4 . . ? C3 C4 H4A 109.4 . . ? N3 C4 H4B 109.4 . . ? C3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? N3 C5 C6 111.6(3) . . ? N3 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? N3 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 107.5(3) . . ? C5 C6 H6A 110.2 . . ? C7 C6 H6A 110.2 . . ? C5 C6 H6B 110.2 . . ? C7 C6 H6B 110.2 . . ? H6A C6 H6B 108.5 . . ? N2 C7 C6 110.5(3) . . ? N2 C7 H7A 109.5 . . ? C6 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? N4 C8 N5 117.9(3) . . ? N4 C8 N6 120.3(3) . . ? N5 C8 N6 121.7(3) . . ? N4 C9 C10 110.8(3) . . ? N4 C9 H9A 109.5 . . ? C10 C9 H9A 109.5 . . ? N4 C9 H9B 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? C11 C10 C9 107.9(3) . . ? C11 C10 H10A 110.1 . . ? C9 C10 H10A 110.1 . . ? C11 C10 H10B 110.1 . . ? C9 C10 H10B 110.1 . . ? H10A C10 H10B 108.4 . . ? N6 C11 C10 112.3(3) . . ? N6 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? N6 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? N6 C12 C13 111.4(3) . . ? N6 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? N6 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 108.2(3) . . ? C14 C13 H13A 110.1 . . ? C12 C13 H13A 110.1 . . ? C14 C13 H13B 110.1 . . ? C12 C13 H13B 110.1 . . ? H13A C13 H13B 108.4 . . ? N5 C14 C13 110.5(3) . . ? N5 C14 H14A 109.5 . . ? C13 C14 H14A 109.5 . . ? N5 C14 H14B 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? N8 C15 N7 117.2(3) . . ? N8 C15 N9 121.4(3) . . ? N7 C15 N9 121.4(3) . . ? N7 C16 C17 112.9(4) . . ? N7 C16 H16A 109.0 . . ? C17 C16 H16A 109.0 . . ? N7 C16 H16B 109.0 . . ? C17 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? C16 C17 C18 108.8(4) . . ? C16 C17 H17A 109.9 . . ? C18 C17 H17A 109.9 . . ? C16 C17 H17B 109.9 . . ? C18 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? N9 C18 C17 111.3(3) . . ? N9 C18 H18A 109.4 . . ? C17 C18 H18A 109.4 . . ? N9 C18 H18B 109.4 . . ? C17 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? N9 C19 C20 111.5(3) . . ? N9 C19 H19A 109.3 . . ? C20 C19 H19A 109.3 . . ? N9 C19 H19B 109.3 . . ? C20 C19 H19B 109.3 . . ? H19A C19 H19B 108.0 . . ? C21 C20 C19 107.8(4) . . ? C21 C20 H20A 110.1 . . ? C19 C20 H20A 110.1 . . ? C21 C20 H20B 110.1 . . ? C19 C20 H20B 110.1 . . ? H20A C20 H20B 108.5 . . ? N8 C21 C20 112.8(3) . . ? N8 C21 H21A 109.0 . . ? C20 C21 H21A 109.0 . . ? N8 C21 H21B 109.0 . . ? C20 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? N1 Li1 N4 120.3(3) . 3_656 ? N1 Li1 N8 120.2(3) . 3_656 ? N4 Li1 N8 119.3(3) 3_656 3_656 ? N1 Li1 Li2 86.2(3) . . ? N4 Li1 Li2 137.1(3) 3_656 . ? N8 Li1 Li2 51.8(2) 3_656 . ? N1 Li1 Li4 139.7(4) . 3_656 ? N4 Li1 Li4 51.5(2) 3_656 3_656 ? N8 Li1 Li4 84.1(3) 3_656 3_656 ? Li2 Li1 Li4 86.2(3) . 3_656 ? N1 Li1 Li3 51.6(2) . 3_656 ? N4 Li1 Li3 85.4(3) 3_656 3_656 ? N8 Li1 Li3 138.9(3) 3_656 3_656 ? Li2 Li1 Li3 87.5(3) . 3_656 ? Li4 Li1 Li3 88.6(3) 3_656 3_656 ? N1 Li1 Li2 95.5(3) . 3_656 ? N4 Li1 Li2 61.0(2) 3_656 3_656 ? N8 Li1 Li2 116.9(3) 3_656 3_656 ? Li2 Li1 Li2 85.2(3) . 3_656 ? Li4 Li1 Li2 44.44(19) 3_656 3_656 ? Li3 Li1 Li2 44.13(19) 3_656 3_656 ? N1 Li1 H1 92.2(3) . . ? N4 Li1 H1 91.4(3) 3_656 . ? N8 Li1 H1 90.8(2) 3_656 . ? N2 Li2 N8 120.7(3) . 3_656 ? N2 Li2 N5 118.0(3) . . ? N8 Li2 N5 117.8(3) 3_656 . ? N2 Li2 Li3 144.5(3) . . ? N8 Li2 Li3 87.7(3) 3_656 . ? N5 Li2 Li3 52.0(2) . . ? N2 Li2 Li4 52.6(2) . . ? N8 Li2 Li4 144.8(3) 3_656 . ? N5 Li2 Li4 88.5(3) . . ? Li3 Li2 Li4 92.0(3) . . ? N2 Li2 Li1 88.6(3) . . ? N8 Li2 Li1 52.1(2) 3_656 . ? N5 Li2 Li1 146.3(3) . . ? Li3 Li2 Li1 94.3(3) . . ? Li4 Li2 Li1 93.0(3) . . ? N2 Li2 Li4 124.7(3) . 3_656 ? N8 Li2 Li4 62.57(19) 3_656 3_656 ? N5 Li2 Li4 98.8(2) . 3_656 ? Li3 Li2 Li4 46.9(2) . 3_656 ? Li4 Li2 Li4 92.2(2) . 3_656 ? Li1 Li2 Li4 47.44(19) . 3_656 ? N2 Li2 Li3 63.5(2) . 3_656 ? N8 Li2 Li3 99.0(2) 3_656 3_656 ? N5 Li2 Li3 124.5(3) . 3_656 ? Li3 Li2 Li3 93.4(3) . 3_656 ? Li4 Li2 Li3 45.90(19) . 3_656 ? Li1 Li2 Li3 47.1(2) . 3_656 ? Li4 Li2 Li3 61.80(17) 3_656 3_656 ? N2 Li2 Li1 98.3(2) . 3_656 ? N8 Li2 Li1 123.9(3) 3_656 3_656 ? N5 Li2 Li1 62.9(2) . 3_656 ? Li3 Li2 Li1 46.3(2) . 3_656 ? Li4 Li2 Li1 45.67(19) . 3_656 ? Li1 Li2 Li1 94.8(3) . 3_656 ? Li4 Li2 Li1 62.22(17) 3_656 3_656 ? Li3 Li2 Li1 62.22(18) 3_656 3_656 ? N5 Li3 N7 120.0(3) . 3_656 ? N5 Li3 N1 120.6(3) . 3_656 ? N7 Li3 N1 118.5(3) 3_656 3_656 ? N5 Li3 Li2 52.7(2) . . ? N7 Li3 Li2 87.6(3) 3_656 . ? N1 Li3 Li2 139.2(3) 3_656 . ? N5 Li3 Li4 139.9(3) . 3_656 ? N7 Li3 Li4 50.9(2) 3_656 3_656 ? N1 Li3 Li4 87.0(3) 3_656 3_656 ? Li2 Li3 Li4 87.2(3) . 3_656 ? N5 Li3 Li1 87.4(3) . 3_656 ? N7 Li3 Li1 141.5(3) 3_656 3_656 ? N1 Li3 Li1 50.2(2) 3_656 3_656 ? Li2 Li3 Li1 89.6(3) . 3_656 ? Li4 Li3 Li1 90.6(3) 3_656 3_656 ? N5 Li3 Li2 120.0(3) . 3_656 ? N7 Li3 Li2 96.1(2) 3_656 3_656 ? N1 Li3 Li2 61.5(2) 3_656 3_656 ? Li2 Li3 Li2 86.6(3) . 3_656 ? Li4 Li3 Li2 45.22(19) 3_656 3_656 ? Li1 Li3 Li2 45.44(19) 3_656 3_656 ? N7 Li4 N4 121.9(3) . . ? N7 Li4 N2 119.4(3) . . ? N4 Li4 N2 117.3(3) . . ? N7 Li4 Li2 140.6(3) . . ? N4 Li4 Li2 86.7(3) . . ? N2 Li4 Li2 51.6(2) . . ? N7 Li4 Li3 51.8(2) . 3_656 ? N4 Li4 Li3 142.9(3) . 3_656 ? N2 Li4 Li3 87.4(3) . 3_656 ? Li2 Li4 Li3 88.9(3) . 3_656 ? N7 Li4 Li1 89.3(3) . 3_656 ? N4 Li4 Li1 51.0(2) . 3_656 ? N2 Li4 Li1 141.4(3) . 3_656 ? Li2 Li4 Li1 89.9(3) . 3_656 ? Li3 Li4 Li1 92.2(3) 3_656 3_656 ? N7 Li4 Li2 64.0(2) . 3_656 ? N4 Li4 Li2 97.1(2) . 3_656 ? N2 Li4 Li2 121.0(3) . 3_656 ? Li2 Li4 Li2 87.8(2) . 3_656 ? Li3 Li4 Li2 45.87(19) 3_656 3_656 ? Li1 Li4 Li2 46.40(19) 3_656 3_656 ? C31 N10 C32 115.5(3) . . ? C31 N10 Li6 116.6(3) . . ? C32 N10 Li6 113.4(3) . . ? C31 N10 Li7 114.3(3) . . ? C32 N10 Li7 116.1(3) . . ? Li6 N10 Li7 74.7(3) . . ? C31 N11 C37 115.3(3) . . ? C31 N11 Li5 122.0(3) . 3_565 ? C37 N11 Li5 113.3(3) . 3_565 ? C31 N11 Li8 112.9(3) . 3_565 ? C37 N11 Li8 109.5(3) . 3_565 ? Li5 N11 Li8 77.0(3) 3_565 3_565 ? C31 N12 C34 123.0(3) . . ? C31 N12 C35 122.9(4) . . ? C34 N12 C35 114.1(3) . . ? C38 N13 C39 116.0(3) . . ? C38 N13 Li7 116.1(3) . . ? C39 N13 Li7 108.5(4) . . ? C38 N13 Li5 120.3(3) . 3_565 ? C39 N13 Li5 111.6(3) . 3_565 ? Li7 N13 Li5 78.2(3) . 3_565 ? C38 N14 C44 116.6(3) . . ? C38 N14 Li6 113.2(3) . 3_565 ? C44 N14 Li6 113.9(3) . 3_565 ? C38 N14 Li8 116.8(3) . . ? C44 N14 Li8 113.8(3) . . ? Li6 N14 Li8 76.1(3) 3_565 . ? C38 N15 C42 123.6(3) . . ? C38 N15 C41 123.2(3) . . ? C42 N15 C41 113.1(3) . . ? C45 N16 C46 117.1(3) . . ? C45 N16 Li5 122.9(3) . . ? C46 N16 Li5 113.2(3) . . ? C45 N16 Li6 109.9(3) . . ? C46 N16 Li6 107.6(3) . . ? Li5 N16 Li6 77.6(3) . . ? C45 N17 C51 116.6(3) . . ? C45 N17 Li8 117.7(3) . . ? C51 N17 Li8 114.8(3) . . ? C45 N17 Li7 114.4(3) . . ? C51 N17 Li7 110.0(3) . . ? Li8 N17 Li7 76.6(3) . . ? C45 N18 C48 123.0(3) . . ? C45 N18 C49 123.0(3) . . ? C48 N18 C49 113.8(3) . . ? N10 C31 N11 118.0(3) . . ? N10 C31 N12 120.9(3) . . ? N11 C31 N12 121.0(3) . . ? N10 C32 C33 111.1(3) . . ? N10 C32 H32A 109.4 . . ? C33 C32 H32A 109.4 . . ? N10 C32 H32B 109.4 . . ? C33 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? C34 C33 C32 107.1(4) . . ? C34 C33 H33A 110.3 . . ? C32 C33 H33A 110.3 . . ? C34 C33 H33B 110.3 . . ? C32 C33 H33B 110.3 . . ? H33A C33 H33B 108.6 . . ? N12 C34 C33 112.3(3) . . ? N12 C34 H34A 109.1 . . ? C33 C34 H34A 109.1 . . ? N12 C34 H34B 109.1 . . ? C33 C34 H34B 109.1 . . ? H34A C34 H34B 107.9 . . ? N12 C35 C36 111.7(4) . . ? N12 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? N12 C35 H35B 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 107.9 . . ? C35 C36 C37 108.4(4) . . ? C35 C36 H36A 110.0 . . ? C37 C36 H36A 110.0 . . ? C35 C36 H36B 110.0 . . ? C37 C36 H36B 110.0 . . ? H36A C36 H36B 108.4 . . ? N11 C37 C36 111.1(4) . . ? N11 C37 H37A 109.4 . . ? C36 C37 H37A 109.4 . . ? N11 C37 H37B 109.4 . . ? C36 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? N14 C38 N13 117.4(3) . . ? N14 C38 N15 121.0(3) . . ? N13 C38 N15 121.6(3) . . ? C40 C39 N13 117.5(5) . . ? C40 C39 H39A 107.9 . . ? N13 C39 H39A 107.9 . . ? C40 C39 H39B 107.9 . . ? N13 C39 H39B 107.9 . . ? H39A C39 H39B 107.2 . . ? C39 C40 C41 115.5(5) . . ? C39 C40 H40A 108.4 . . ? C41 C40 H40A 108.4 . . ? C39 C40 H40B 108.4 . . ? C41 C40 H40B 108.4 . . ? H40A C40 H40B 107.5 . . ? N15 C41 C40 111.0(4) . . ? N15 C41 H41A 109.4 . . ? C40 C41 H41A 109.4 . . ? N15 C41 H41B 109.4 . . ? C40 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? N15 C42 C43 110.3(4) . . ? N15 C42 H42A 109.6 . . ? C43 C42 H42A 109.6 . . ? N15 C42 H42B 109.6 . . ? C43 C42 H42B 109.6 . . ? H42A C42 H42B 108.1 . . ? C44 C43 C42 111.2(5) . . ? C44 C43 H43A 109.4 . . ? C42 C43 H43A 109.4 . . ? C44 C43 H43B 109.4 . . ? C42 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? C43 C44 N14 115.7(4) . . ? C43 C44 H44A 108.4 . . ? N14 C44 H44A 108.4 . . ? C43 C44 H44B 108.4 . . ? N14 C44 H44B 108.4 . . ? H44A C44 H44B 107.4 . . ? N17 C45 N16 117.2(3) . . ? N17 C45 N18 121.3(3) . . ? N16 C45 N18 121.5(3) . . ? N16 C46 C47 111.4(4) . . ? N16 C46 H46A 109.4 . . ? C47 C46 H46A 109.4 . . ? N16 C46 H46B 109.4 . . ? C47 C46 H46B 109.4 . . ? H46A C46 H46B 108.0 . . ? C48 C47 C46 107.7(3) . . ? C48 C47 H47A 110.2 . . ? C46 C47 H47A 110.2 . . ? C48 C47 H47B 110.2 . . ? C46 C47 H47B 110.2 . . ? H47A C47 H47B 108.5 . . ? N18 C48 C47 111.3(3) . . ? N18 C48 H48A 109.4 . . ? C47 C48 H48A 109.4 . . ? N18 C48 H48B 109.4 . . ? C47 C48 H48B 109.4 . . ? H48A C48 H48B 108.0 . . ? N18 C49 C50 112.2(3) . . ? N18 C49 H49A 109.2 . . ? C50 C49 H49A 109.2 . . ? N18 C49 H49B 109.2 . . ? C50 C49 H49B 109.2 . . ? H49A C49 H49B 107.9 . . ? C49 C50 C51 108.4(3) . . ? C49 C50 H50A 110.0 . . ? C51 C50 H50A 110.0 . . ? C49 C50 H50B 110.0 . . ? C51 C50 H50B 110.0 . . ? H50A C50 H50B 108.4 . . ? N17 C51 C50 111.2(3) . . ? N17 C51 H51A 109.4 . . ? C50 C51 H51A 109.4 . . ? N17 C51 H51B 109.4 . . ? C50 C51 H51B 109.4 . . ? H51A C51 H51B 108.0 . . ? N16 Li5 N11 121.6(3) . 3_565 ? N16 Li5 N13 119.1(3) . 3_565 ? N11 Li5 N13 119.3(3) 3_565 3_565 ? N16 Li5 Li8 84.7(3) . . ? N11 Li5 Li8 52.1(2) 3_565 . ? N13 Li5 Li8 134.7(3) 3_565 . ? N16 Li5 Li6 52.0(2) . . ? N11 Li5 Li6 136.4(3) 3_565 . ? N13 Li5 Li6 82.4(3) 3_565 . ? Li8 Li5 Li6 85.2(3) . . ? N16 Li5 Li7 135.5(3) . 3_565 ? N11 Li5 Li7 83.4(3) 3_565 3_565 ? N13 Li5 Li7 50.7(2) 3_565 3_565 ? Li8 Li5 Li7 84.8(3) . 3_565 ? Li6 Li5 Li7 84.1(3) . 3_565 ? N16 Li5 H2 90.1(3) . . ? N11 Li5 H2 90.2(2) 3_565 . ? N13 Li5 H2 87.9(2) 3_565 . ? Li8 Li5 H2 51.77(19) . . ? Li6 Li5 H2 50.7(2) . . ? Li7 Li5 H2 50.72(19) 3_565 . ? N14 Li6 N10 115.0(3) 3_565 . ? N14 Li6 N16 123.5(3) 3_565 . ? N10 Li6 N16 118.2(3) . . ? N14 Li6 Li7 139.7(4) 3_565 . ? N10 Li6 Li7 52.8(2) . . ? N16 Li6 Li7 89.4(3) . . ? N14 Li6 Li8 52.4(2) 3_565 3_565 ? N10 Li6 Li8 86.6(3) . 3_565 ? N16 Li6 Li8 145.2(4) . 3_565 ? Li7 Li6 Li8 87.4(3) . 3_565 ? N14 Li6 Li5 91.4(3) 3_565 . ? N10 Li6 Li5 146.9(4) . . ? N16 Li6 Li5 50.4(2) . . ? Li7 Li6 Li5 94.2(3) . . ? Li8 Li6 Li5 95.4(3) 3_565 . ? N14 Li6 Li7 64.8(2) 3_565 3_565 ? N10 Li6 Li7 124.3(3) . 3_565 ? N16 Li6 Li7 98.2(3) . 3_565 ? Li7 Li6 Li7 90.2(3) . 3_565 ? Li8 Li6 Li7 47.2(2) 3_565 3_565 ? Li5 Li6 Li7 48.2(2) . 3_565 ? N14 Li6 Li8 124.8(3) 3_565 . ? N10 Li6 Li8 99.6(3) . . ? N16 Li6 Li8 62.5(2) . . ? Li7 Li6 Li8 46.9(2) . . ? Li8 Li6 Li8 91.1(3) 3_565 . ? Li5 Li6 Li8 47.3(2) . . ? Li7 Li6 Li8 60.20(19) 3_565 . ? N13 Li7 N17 117.6(3) . . ? N13 Li7 N10 124.5(3) . . ? N17 Li7 N10 115.5(3) . . ? N13 Li7 Li6 144.1(4) . . ? N17 Li7 Li6 86.1(3) . . ? N10 Li7 Li6 52.6(2) . . ? N13 Li7 Li8 88.0(3) . . ? N17 Li7 Li8 51.6(2) . . ? N10 Li7 Li8 139.6(3) . . ? Li6 Li7 Li8 87.1(3) . . ? N13 Li7 Li5 51.2(2) . 3_565 ? N17 Li7 Li5 146.2(4) . 3_565 ? N10 Li7 Li5 90.2(3) . 3_565 ? Li6 Li7 Li5 93.9(3) . 3_565 ? Li8 Li7 Li5 94.5(3) . 3_565 ? N13 Li7 Li6 61.8(2) . 3_565 ? N17 Li7 Li6 98.5(3) . 3_565 ? N10 Li7 Li6 123.9(3) . 3_565 ? Li6 Li7 Li6 89.8(3) . 3_565 ? Li8 Li7 Li6 46.8(2) . 3_565 ? Li5 Li7 Li6 47.7(2) 3_565 3_565 ? N13 Li7 Li8 98.0(3) . 3_565 ? N17 Li7 Li8 123.4(3) . 3_565 ? N10 Li7 Li8 63.8(2) . 3_565 ? Li6 Li7 Li8 46.5(2) . 3_565 ? Li8 Li7 Li8 90.8(3) . 3_565 ? Li5 Li7 Li8 47.3(2) 3_565 3_565 ? Li6 Li7 Li8 60.22(19) 3_565 3_565 ? N17 Li8 N14 117.0(3) . . ? N17 Li8 N11 123.8(3) . 3_565 ? N14 Li8 N11 117.4(3) . 3_565 ? N17 Li8 Li6 137.7(4) . 3_565 ? N14 Li8 Li6 51.6(2) . 3_565 ? N11 Li8 Li6 88.8(3) 3_565 3_565 ? N17 Li8 Li7 51.7(2) . . ? N14 Li8 Li7 86.7(3) . . ? N11 Li8 Li7 143.5(4) 3_565 . ? Li6 Li8 Li7 86.0(3) 3_565 . ? N17 Li8 Li5 89.0(3) . . ? N14 Li8 Li5 145.4(3) . . ? N11 Li8 Li5 50.9(2) 3_565 . ? Li6 Li8 Li5 93.9(3) 3_565 . ? Li7 Li8 Li5 93.4(3) . . ? N17 Li8 Li7 122.2(3) . 3_565 ? N14 Li8 Li7 97.6(3) . 3_565 ? N11 Li8 Li7 62.2(2) 3_565 3_565 ? Li6 Li8 Li7 46.0(2) 3_565 3_565 ? Li7 Li8 Li7 89.2(3) . 3_565 ? Li5 Li8 Li7 47.8(2) . 3_565 ? N17 Li8 Li6 62.8(2) . . ? N14 Li8 Li6 122.8(3) . . ? N11 Li8 Li6 97.8(3) 3_565 . ? Li6 Li8 Li6 88.9(3) 3_565 . ? Li7 Li8 Li6 46.0(2) . . ? Li5 Li8 Li6 47.4(2) . . ? Li7 Li8 Li6 59.58(19) 3_565 . ? C5' B1 C1' 128.0(7) . . ? C5' B1 C3' 101.5(6) . . ? C1' B1 C3' 110.0(7) . . ? C1' B1 C5" 88.7(7) . . ? C3' B1 C5" 141.2(8) . . ? C6' C5' B1 112.3(7) . . ? C6' C5' H5'1 109.1 . . ? B1 C5' H5'1 109.1 . . ? C6' C5' H5'2 109.1 . . ? B1 C5' H5'2 109.1 . . ? H5'1 C5' H5'2 107.9 . . ? C6" C5" B1 122(2) . . ? C6" C5" H5"1 106.7 . . ? B1 C5" H5"1 106.7 . . ? C6" C5" H5"2 106.7 . . ? B1 C5" H5"2 106.7 . . ? H5"1 C5" H5"2 106.6 . . ? C5" C6" H6"1 109.5 . . ? C5" C6" H6"2 109.5 . . ? H6"1 C6" H6"2 109.5 . . ? C5" C6" H6"3 109.5 . . ? H6"1 C6" H6"3 109.5 . . ? H6"2 C6" H6"3 109.5 . . ? C4' C3' B1 117.1(9) . . ? C4' C3' H3'1 108.0 . . ? B1 C3' H3'1 108.0 . . ? C4' C3' H3'2 108.0 . . ? B1 C3' H3'2 108.0 . . ? H3'1 C3' H3'2 107.3 . . ? C3' C4' H4'1 109.5 . . ? C3' C4' H4'2 109.5 . . ? H4'1 C4' H4'2 109.5 . . ? C3' C4' H4'3 109.5 . . ? H4'1 C4' H4'3 109.5 . . ? H4'2 C4' H4'3 109.5 . . ? C1' C2' H2'1 109.5 . . ? C1' C2' H2'2 109.5 . . ? H2'1 C2' H2'2 109.5 . . ? C1' C2' H2'3 109.5 . . ? H2'1 C2' H2'3 109.5 . . ? H2'2 C2' H2'3 109.5 . . ? C2' C1' B1 109.2(8) . . ? C2' C1' H1'1 109.8 . . ? B1 C1' H1'1 109.8 . . ? C2' C1' H1'2 109.8 . . ? B1 C1' H1'2 109.8 . . ? H1'1 C1' H1'2 108.3 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.070 _refine_diff_density_min -1.092 _refine_diff_density_rms 0.071 # Attachment 'compound12.cif' # CIF produced by WinGX routine CIF_UPDATE # Created on 2006-08-31 at 13:45:31 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : c:\wingx\files\archive.dat # CIF files read : aw0605 aw0605o data_aw0605 _database_code_depnum_ccdc_archive 'CCDC 618488' _audit_creation_date 2006-08-31T13:45:31-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety "C42 H74 Li8 N18', 'C12 H31 B2" _chemical_formula_sum 'C54 H104 B2 Li8 N18' _chemical_formula_weight 1082.69 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.549(2) _cell_length_b 11.797(2) _cell_length_c 12.229(2) _cell_angle_alpha 100.10(3) _cell_angle_beta 99.96(3) _cell_angle_gamma 95.86(3) _cell_volume 1600.5(6) _cell_formula_units_Z 1 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 10690 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 27.48 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description Cube _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.35 _exptl_crystal_density_diffrn 1.123 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 588 _exptl_special_details ; The crystal was poorly diffracting and significant levels of data were only observed out to 21 deg in theta. Both the cation and the anion exhibited positional disorder, and disordered sites were refined with partial occupancies that summed to units. The unrealistic contacts flagged up in the structure are a result of overlap of these fragments. Constraints and restraints applied in the refinement included: free c1' c3' sadi c1' c2' c1 c2 c5 c6 c3 c4 c3' c4' sadi b1 c5 b1 c3 b1 c1 b1 c1' b1 c3' SADI B1 C2' B1 C2 B1 C4 B1 C6 dfix .0001 2.3 c1' c3' eadp c1 c1' eadp c2 c2' eadp c3 c3' eadp c9 c9' eadp c4 c4' exyz c4 c4' eadp c12 c12' eadp c29 c29' ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_absorpt_correction_T_min 0.931 _exptl_absorpt_correction_T_max 0.986 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_unetI/netI 0.0278 _diffrn_reflns_number 10233 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 21 _diffrn_reflns_theta_full 21 _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.976 _reflns_number_total 3363 _reflns_number_gt 3077 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.1457P)^2^+2.2972P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 3363 _refine_ls_number_parameters 381 _refine_ls_number_restraints 27 _refine_ls_R_factor_all 0.0919 _refine_ls_R_factor_gt 0.0864 _refine_ls_wR_factor_ref 0.2399 _refine_ls_wR_factor_gt 0.2347 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.12 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.727 _refine_diff_density_min -0.48 _refine_diff_density_rms 0.053 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' B B 0.0013 0.0007 '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' 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 N1 N 0.0089(3) 0.3972(3) 0.2100(3) 0.0369(9) Uani 1 1 d . . . N2 N 0.1925(3) 0.4904(3) 0.2057(3) 0.0351(9) Uani 1 1 d . A . N3 N 0.1660(3) 0.4103(3) 0.3656(3) 0.0405(9) Uani 1 1 d . A . C7 C 0.1228(3) 0.4320(3) 0.2612(3) 0.0318(10) Uani 1 1 d . . . C8 C -0.0607(5) 0.3239(5) 0.2655(4) 0.0667(15) Uani 1 1 d . . . H8A H -0.1459 0.3266 0.2374 0.08 Uiso 0.746(6) 1 calc PR A 1 H8B H -0.0458 0.2427 0.2435 0.08 Uiso 0.746(6) 1 calc PR A 1 H8C H -0.1095 0.375 0.3053 0.08 Uiso 0.254(6) 1 calc PR A 2 H8D H -0.1166 0.2686 0.2041 0.08 Uiso 0.254(6) 1 calc PR A 2 C9 C -0.0361(5) 0.3559(6) 0.3866(5) 0.0582(18) Uani 0.746(6) 1 d P A 1 H9A H -0.0852 0.3009 0.4183 0.07 Uiso 0.746(6) 1 calc PR A 1 H9B H -0.0567 0.4348 0.4102 0.07 Uiso 0.746(6) 1 calc PR A 1 C9' C -0.0164(17) 0.263(2) 0.3372(16) 0.0582(18) Uani 0.254(6) 1 d P A 2 H9'1 H 0.0158 0.1958 0.2978 0.07 Uiso 0.254(6) 1 calc PR A 2 H9'2 H -0.078 0.2328 0.376 0.07 Uiso 0.254(6) 1 calc PR A 2 C10 C 0.0932(4) 0.3538(5) 0.4314(4) 0.0627(14) Uani 1 1 d . . . H10A H 0.1143 0.3942 0.5117 0.075 Uiso 0.746(6) 1 calc PR A 1 H10B H 0.1086 0.2723 0.4276 0.075 Uiso 0.746(6) 1 calc PR A 1 H10C H 0.0592 0.4122 0.4805 0.075 Uiso 0.254(6) 1 calc PR A 2 H10D H 0.1412 0.3098 0.4799 0.075 Uiso 0.254(6) 1 calc PR A 2 C11 C 0.2890(4) 0.4468(4) 0.4249(4) 0.0538(12) Uani 1 1 d . . . H11A H 0.3154 0.3871 0.4677 0.065 Uiso 0.746(6) 1 calc PR A 1 H11B H 0.2941 0.5205 0.4797 0.065 Uiso 0.746(6) 1 calc PR A 1 H11C H 0.2913 0.4836 0.5047 0.065 Uiso 0.254(6) 1 calc PR A 2 H11D H 0.3323 0.3785 0.4243 0.065 Uiso 0.254(6) 1 calc PR A 2 C12 C 0.3710(5) 0.4640(6) 0.3407(5) 0.0421(15) Uani 0.746(6) 1 d P A 1 H12A H 0.4504 0.5035 0.3817 0.051 Uiso 0.746(6) 1 calc PR A 1 H12B H 0.3803 0.388 0.2962 0.051 Uiso 0.746(6) 1 calc PR A 1 C12' C 0.3414(16) 0.5252(19) 0.3703(16) 0.0421(15) Uani 0.254(6) 1 d P A 2 H12C H 0.3382 0.6027 0.4157 0.051 Uiso 0.254(6) 1 calc PR A 2 H12D H 0.4263 0.5145 0.3822 0.051 Uiso 0.254(6) 1 calc PR A 2 C13 C 0.3142(4) 0.5364(5) 0.2652(4) 0.0585(13) Uani 1 1 d . . . H13A H 0.3137 0.6144 0.3109 0.07 Uiso 0.746(6) 1 calc PR A 1 H13B H 0.3636 0.5463 0.2081 0.07 Uiso 0.746(6) 1 calc PR A 1 H13C H 0.3694 0.4972 0.2228 0.07 Uiso 0.254(6) 1 calc PR A 2 H13D H 0.328 0.6201 0.263 0.07 Uiso 0.254(6) 1 calc PR A 2 N4 N 0.2113(3) 0.6895(3) 0.0280(3) 0.0350(9) Uani 1 1 d . . . N5 N 0.2392(3) 0.5123(3) -0.0689(3) 0.0375(9) Uani 1 1 d . . . N6 N 0.3714(3) 0.6795(3) -0.0696(3) 0.0508(10) Uani 1 1 d . . . C17 C 0.2750(3) 0.6270(3) -0.0367(3) 0.0352(10) Uani 1 1 d . A . C18 C 0.3153(4) 0.4468(4) -0.1317(4) 0.0536(12) Uani 1 1 d . A . H18A H 0.2715 0.3694 -0.1693 0.064 Uiso 1 1 calc R . . H18B H 0.3857 0.435 -0.0781 0.064 Uiso 1 1 calc R . . C19 C 0.3553(5) 0.5072(5) -0.2187(4) 0.0711(15) Uani 1 1 d . . . H19A H 0.2859 0.5201 -0.2728 0.085 Uiso 1 1 calc R A . H19B H 0.4045 0.4594 -0.2615 0.085 Uiso 1 1 calc R . . C20 C 0.4268(5) 0.6219(5) -0.1582(5) 0.0732(16) Uani 1 1 d . A . H20A H 0.5074 0.6088 -0.1243 0.088 Uiso 1 1 calc R . . H20B H 0.4349 0.6729 -0.2134 0.088 Uiso 1 1 calc R . . C21 C 0.4216(5) 0.8004(4) -0.0250(5) 0.0711(15) Uani 1 1 d . A . H21A H 0.402 0.8466 -0.0843 0.085 Uiso 1 1 calc R . . H21B H 0.509 0.806 -0.0051 0.085 Uiso 1 1 calc R . . C22 C 0.3761(5) 0.8498(4) 0.0762(5) 0.0727(16) Uani 1 1 d . . . H22A H 0.3947 0.9356 0.0923 0.087 Uiso 1 1 calc R A . H22B H 0.4152 0.8209 0.1426 0.087 Uiso 1 1 calc R . . C23 C 0.2457(4) 0.8158(4) 0.0568(4) 0.0559(13) Uani 1 1 d . A . H23A H 0.2167 0.8474 0.126 0.067 Uiso 1 1 calc R . . H23B H 0.2071 0.8508 -0.0054 0.067 Uiso 1 1 calc R . . N7 N 0.0026(3) 0.6956(3) 0.2036(2) 0.0359(9) Uani 1 1 d . . . N8 N -0.0845(3) 0.7357(3) 0.0334(3) 0.0373(9) Uani 1 1 d . . . N9 N -0.0836(3) 0.8689(3) 0.2016(3) 0.0497(10) Uani 1 1 d . . . C27 C -0.0553(3) 0.7675(3) 0.1464(3) 0.0343(10) Uani 1 1 d . A . C28 C -0.1395(5) 0.8192(4) -0.0268(4) 0.0577(13) Uani 1 1 d . A . H28A H -0.1799 0.7787 -0.104 0.069 Uiso 0.746(6) 1 calc PR A 1 H28B H -0.0769 0.8797 -0.0343 0.069 Uiso 0.746(6) 1 calc PR A 1 H28C H -0.129 0.7994 -0.1063 0.069 Uiso 0.254(6) 1 calc PR A 2 H28D H -0.2258 0.8053 -0.0282 0.069 Uiso 0.254(6) 1 calc PR A 2 C29 C -0.2267(6) 0.8755(5) 0.0321(5) 0.0625(18) Uani 0.823(8) 1 d P A 1 H29A H -0.2897 0.816 0.0406 0.075 Uiso 0.823(8) 1 calc PR A 1 H29B H -0.2642 0.9293 -0.0123 0.075 Uiso 0.823(8) 1 calc PR A 1 C29' C -0.108(3) 0.922(3) 0.005(2) 0.0625(18) Uani 0.177(8) 1 d P A 2 H29C H -0.1485 0.9677 -0.0468 0.075 Uiso 0.177(8) 1 calc PR A 2 H29D H -0.0213 0.9419 0.0158 0.075 Uiso 0.177(8) 1 calc PR A 2 C30 C -0.1617(7) 0.9415(5) 0.1468(5) 0.093(2) Uani 1 1 d . A . H30A H -0.1141 1.0129 0.1383 0.111 Uiso 0.746(6) 1 calc PR A 1 H30B H -0.2196 0.9646 0.1946 0.111 Uiso 0.746(6) 1 calc PR A 1 H30C H -0.1467 1.0235 0.1874 0.111 Uiso 0.254(6) 1 calc PR A 2 H30D H -0.2467 0.911 0.1375 0.111 Uiso 0.254(6) 1 calc PR A 2 C31 C -0.0409(5) 0.9157(4) 0.3221(4) 0.0667(15) Uani 1 1 d . A . H31A H -0.1094 0.9192 0.3608 0.08 Uiso 1 1 calc R . . H31B H 0 0.9959 0.3324 0.08 Uiso 1 1 calc R . . C32 C 0.0409(7) 0.8443(5) 0.3738(5) 0.101(2) Uani 1 1 d . . . H32A H 0.1226 0.8754 0.3697 0.121 Uiso 1 1 calc R A . H32B H 0.0365 0.8534 0.455 0.121 Uiso 1 1 calc R . . C33 C 0.0215(6) 0.7260(5) 0.3263(4) 0.0735(17) Uani 1 1 d . A . H33A H -0.0487 0.6903 0.3506 0.088 Uiso 1 1 calc R . . H33B H 0.0906 0.6906 0.3579 0.088 Uiso 1 1 calc R . . Li1 Li 0.1362(6) 0.6256(6) 0.1434(6) 0.0457(17) Uani 1 1 d . A . Li2 Li 0.0359(6) 0.6610(6) -0.0420(5) 0.0400(16) Uani 1 1 d . . . Li3 Li 0.1655(6) 0.4301(6) 0.0367(5) 0.0433(17) Uani 1 1 d . . . Li4 Li -0.0665(6) 0.5273(5) 0.1476(5) 0.0406(16) Uani 1 1 d . . . H0 H 0 0.5 0 0.049(16) Uiso 1 2 d S . . C1' C 0.4449(18) 0.1817(17) 0.5555(17) 0.110(3) Uiso 0.385(7) 1 d PD B 1 H1'1 H 0.5108 0.185 0.6201 0.132 Uiso 0.385(7) 1 calc PR B 1 H1'2 H 0.4459 0.2598 0.5362 0.132 Uiso 0.385(7) 1 calc PR B 1 C2' C 0.3299(17) 0.1453(19) 0.5859(16) 0.105(3) Uiso 0.385(7) 1 d PD B 1 H2'1 H 0.3033 0.063 0.5523 0.158 Uiso 0.385(7) 1 calc PR B 1 H2'2 H 0.2707 0.1922 0.5569 0.158 Uiso 0.385(7) 1 calc PR B 1 H2'3 H 0.3395 0.1566 0.6684 0.158 Uiso 0.385(7) 1 calc PR B 1 C3' C 0.5625(12) 0.1822(12) 0.4613(14) 0.088(2) Uiso 0.385(7) 1 d PD B 1 H3'1 H 0.5285 0.2524 0.4446 0.105 Uiso 0.385(7) 1 calc PR B 1 H3'2 H 0.6013 0.1999 0.5423 0.105 Uiso 0.385(7) 1 calc PR B 1 C4' C 0.6584(8) 0.1637(9) 0.3926(9) 0.150(4) Uani 0.385(7) 1 d PD B 1 H4'1 H 0.6737 0.2315 0.3584 0.226 Uiso 0.385(7) 1 calc PR B 1 H4'2 H 0.6324 0.0943 0.3328 0.226 Uiso 0.385(7) 1 calc PR B 1 H4'3 H 0.7313 0.1534 0.4421 0.226 Uiso 0.385(7) 1 calc PR B 1 C1 C 0.4839(12) 0.1974(10) 0.5342(11) 0.110(3) Uiso 0.615(7) 1 d PD B 2 H1A H 0.4725 0.2639 0.496 0.132 Uiso 0.615(7) 1 calc PR B 2 H1B H 0.5674 0.2083 0.5749 0.132 Uiso 0.615(7) 1 calc PR B 2 C2 C 0.3974(12) 0.1955(11) 0.6236(10) 0.105(3) Uiso 0.615(7) 1 d PD B 2 H2A H 0.3212 0.149 0.5862 0.158 Uiso 0.615(7) 1 calc PR B 2 H2B H 0.3846 0.2752 0.6528 0.158 Uiso 0.615(7) 1 calc PR B 2 H2C H 0.4337 0.1614 0.6865 0.158 Uiso 0.615(7) 1 calc PR B 2 C3 C 0.5447(9) 0.1032(9) 0.3464(8) 0.088(2) Uiso 0.615(7) 1 d PD B 2 H3A H 0.5525 0.0256 0.304 0.105 Uiso 0.615(7) 1 calc PR B 2 H3B H 0.5032 0.1456 0.2919 0.105 Uiso 0.615(7) 1 calc PR B 2 C4 C 0.6584(8) 0.1637(9) 0.3926(9) 0.150(4) Uani 0.615(7) 1 d PD B 2 H4A H 0.7045 0.1648 0.3325 0.226 Uiso 0.615(7) 1 calc PR B 2 H4B H 0.6984 0.1251 0.4502 0.226 Uiso 0.615(7) 1 calc PR B 2 H4C H 0.6519 0.2436 0.4274 0.226 Uiso 0.615(7) 1 calc PR B 2 C5 C 0.3472(6) 0.0240(5) 0.3646(5) 0.0862(19) Uani 1 1 d D B . H5A H 0.2929 -0.0086 0.4091 0.103 Uiso 1 1 calc R . . H5B H 0.3682 -0.042 0.3132 0.103 Uiso 1 1 calc R . . C6 C 0.2800(7) 0.0993(6) 0.2922(6) 0.111(3) Uani 1 1 d D . . H6A H 0.2692 0.1712 0.341 0.167 Uiso 1 1 calc R . . H6B H 0.2023 0.0565 0.2538 0.167 Uiso 1 1 calc R . . H6C H 0.3256 0.1182 0.2357 0.167 Uiso 1 1 calc R . . B1 B 0.4600(5) 0.0856(5) 0.4460(5) 0.080(2) Uani 1 1 d D . . H1 H 0.5 0 0.5 0.058(17) Uiso 1 2 d S . . 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 N1 0.040(2) 0.042(2) 0.0291(18) 0.0157(15) 0.0043(15) -0.0020(15) N2 0.0362(19) 0.0409(19) 0.0289(18) 0.0112(15) 0.0045(15) 0.0044(15) N3 0.043(2) 0.055(2) 0.0280(19) 0.0189(16) 0.0072(16) 0.0092(16) C7 0.043(3) 0.030(2) 0.023(2) 0.0078(17) 0.0056(19) 0.0106(18) C8 0.066(3) 0.088(4) 0.044(3) 0.038(3) -0.001(2) -0.020(3) C9 0.055(4) 0.081(5) 0.042(4) 0.021(3) 0.016(3) -0.001(3) C9' 0.055(4) 0.081(5) 0.042(4) 0.021(3) 0.016(3) -0.001(3) C10 0.052(3) 0.106(4) 0.041(3) 0.042(3) 0.010(2) 0.011(3) C11 0.053(3) 0.073(3) 0.034(2) 0.018(2) -0.003(2) 0.009(2) C12 0.033(3) 0.057(5) 0.039(3) 0.015(3) 0.005(2) 0.013(3) C12' 0.033(3) 0.057(5) 0.039(3) 0.015(3) 0.005(2) 0.013(3) C13 0.042(3) 0.088(4) 0.048(3) 0.028(3) 0.004(2) 0.004(2) N4 0.0400(19) 0.0312(19) 0.0328(18) 0.0094(14) 0.0057(15) -0.0019(15) N5 0.042(2) 0.039(2) 0.0356(19) 0.0093(15) 0.0152(15) 0.0064(16) N6 0.046(2) 0.052(2) 0.055(2) 0.0085(18) 0.0231(18) -0.0060(18) C17 0.032(2) 0.046(3) 0.029(2) 0.0132(19) 0.0049(18) 0.002(2) C18 0.055(3) 0.054(3) 0.059(3) 0.011(2) 0.029(2) 0.011(2) C19 0.074(4) 0.086(4) 0.063(3) 0.013(3) 0.037(3) 0.017(3) C20 0.070(3) 0.075(4) 0.083(4) 0.016(3) 0.046(3) -0.002(3) C21 0.058(3) 0.066(4) 0.086(4) 0.010(3) 0.025(3) -0.015(3) C22 0.062(3) 0.051(3) 0.094(4) 0.004(3) 0.010(3) -0.013(3) C23 0.060(3) 0.045(3) 0.059(3) 0.008(2) 0.013(2) -0.003(2) N7 0.047(2) 0.0386(19) 0.0238(18) 0.0074(15) 0.0076(14) 0.0091(16) N8 0.048(2) 0.0354(19) 0.030(2) 0.0107(15) 0.0052(15) 0.0091(15) N9 0.071(3) 0.037(2) 0.039(2) 0.0021(17) 0.0066(18) 0.0198(18) C27 0.039(2) 0.031(2) 0.034(3) 0.0044(19) 0.0123(18) 0.0024(18) C28 0.079(3) 0.053(3) 0.045(3) 0.015(2) 0.004(2) 0.028(3) C29 0.067(4) 0.054(4) 0.069(4) 0.019(3) 0.003(3) 0.028(3) C29' 0.067(4) 0.054(4) 0.069(4) 0.019(3) 0.003(3) 0.028(3) C30 0.137(6) 0.068(4) 0.070(4) 0.001(3) 0.000(4) 0.057(4) C31 0.105(4) 0.049(3) 0.044(3) -0.003(2) 0.018(3) 0.018(3) C32 0.174(7) 0.078(4) 0.039(3) -0.007(3) -0.007(4) 0.044(4) C33 0.124(5) 0.066(4) 0.031(3) 0.004(2) 0.006(3) 0.038(3) Li1 0.052(4) 0.055(4) 0.040(4) 0.023(3) 0.017(3) 0.017(3) Li2 0.044(4) 0.044(4) 0.032(4) 0.008(3) 0.006(3) 0.008(3) Li3 0.061(4) 0.042(4) 0.028(3) 0.010(3) 0.014(3) -0.001(3) Li4 0.047(4) 0.039(4) 0.037(4) 0.010(3) 0.008(3) 0.008(3) C4' 0.127(7) 0.175(9) 0.158(8) 0.088(7) 0.002(6) 0.011(6) C4 0.127(7) 0.175(9) 0.158(8) 0.088(7) 0.002(6) 0.011(6) C5 0.122(5) 0.064(3) 0.061(3) 0.019(3) -0.022(3) 0.017(3) C6 0.155(7) 0.082(4) 0.081(4) 0.021(3) -0.035(4) 0.034(4) B1 0.082(4) 0.036(3) 0.112(5) 0.024(3) -0.020(4) 0.011(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 N1 C7 1.343(5) . ? N1 C8 1.451(5) . ? N1 Li2 2.006(7) 2_565 ? N1 Li4 2.038(7) . ? N2 C7 1.349(5) . ? N2 C13 1.467(5) . ? N2 Li1 2.003(7) . ? N2 Li3 2.024(7) . ? N3 C7 1.366(5) . ? N3 C10 1.451(5) . ? N3 C11 1.462(6) . ? C8 C9' 1.30(2) . ? C8 C9 1.433(8) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C8 H8C 0.99 . ? C8 H8D 0.99 . ? C9 C10 1.504(8) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C9' C10 1.69(2) . ? C9' H9'1 0.99 . ? C9' H9'2 0.99 . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C10 H10C 0.99 . ? C10 H10D 0.99 . ? C11 C12' 1.382(19) . ? C11 C12 1.539(8) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C11 H11C 0.99 . ? C11 H11D 0.99 . ? C12 C13 1.482(7) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C12' C13 1.303(18) . ? C12' H12C 0.99 . ? C12' H12D 0.99 . ? C13 Li1 2.735(8) . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? C13 H13C 0.99 . ? C13 H13D 0.99 . ? N4 C17 1.349(5) . ? N4 C23 1.466(5) . ? N4 Li1 1.994(7) . ? N4 Li2 2.027(7) . ? N5 C17 1.341(5) . ? N5 C18 1.457(5) . ? N5 Li3 1.996(7) . ? N5 Li4 2.027(7) 2_565 ? N6 C17 1.374(5) . ? N6 C20 1.454(6) . ? N6 C21 1.455(6) . ? C18 C19 1.491(7) . ? C18 H18A 0.99 . ? C18 H18B 0.99 . ? C19 C20 1.506(8) . ? C19 H19A 0.99 . ? C19 H19B 0.99 . ? C20 H20A 0.99 . ? C20 H20B 0.99 . ? C21 C22 1.477(8) . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? C22 C23 1.485(7) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? N7 C27 1.348(5) . ? N7 C33 1.452(5) . ? N7 Li1 2.011(7) . ? N7 Li4 2.015(7) . ? N8 C27 1.340(5) . ? N8 C28 1.462(5) . ? N8 Li2 1.993(7) . ? N8 Li3 2.048(7) 2_565 ? N9 C27 1.366(5) . ? N9 C31 1.459(6) . ? N9 C30 1.465(6) . ? C28 C29' 1.20(3) . ? C28 C29 1.481(8) . ? C28 H28A 0.99 . ? C28 H28B 0.99 . ? C28 H28C 0.99 . ? C28 H28D 0.99 . ? C29 C30 1.507(8) . ? C29 H29A 0.99 . ? C29 H29B 0.99 . ? C29' H29C 0.99 . ? C29' H29D 0.99 . ? C30 H30A 0.99 . ? C30 H30B 0.99 . ? C30 H30C 0.99 . ? C30 H30D 0.99 . ? C31 C32 1.464(8) . ? C31 H31A 0.99 . ? C31 H31B 0.99 . ? C32 C33 1.395(8) . ? C32 H32A 0.99 . ? C32 H32B 0.99 . ? C33 H33A 0.99 . ? C33 H33B 0.99 . ? Li1 Li2 2.486(9) . ? Li1 Li4 2.517(10) . ? Li1 Li3 2.529(10) . ? Li1 H0 2.325(7) . ? Li2 N1 2.006(7) 2_565 ? Li2 Li4 2.457(9) 2_565 ? Li2 Li3 2.476(9) 2_565 ? Li2 Li4 3.333(9) . ? Li2 Li3 3.441(10) . ? Li2 H0 2.073(6) . ? Li3 N8 2.048(7) 2_565 ? Li3 Li2 2.476(9) 2_565 ? Li3 Li4 2.502(9) 2_565 ? Li3 Li4 3.417(10) . ? Li3 H0 2.165(7) . ? Li4 N5 2.027(7) 2_565 ? Li4 Li2 2.457(9) 2_565 ? Li4 Li3 2.502(9) 2_565 ? Li4 H0 2.068(6) . ? C1' C2' 1.482(16) . ? C1' B1 1.643(14) . ? C1' H1'1 0.99 . ? C1' H1'2 0.99 . ? C2' H2'1 0.98 . ? C2' H2'2 0.98 . ? C2' H2'3 0.98 . ? C3' C4' 1.512(13) . ? C3' B1 1.520(13) . ? C3' H3'1 0.99 . ? C3' H3'2 0.99 . ? C4' H4'1 0.98 . ? C4' H4'2 0.98 . ? C4' H4'3 0.98 . ? C1 B1 1.518(11) . ? C1 C2 1.605(13) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C2 H2A 0.98 . ? C2 H2B 0.98 . ? C2 H2C 0.98 . ? C3 B1 1.716(10) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C5 B1 1.522(7) . ? C5 C6 1.533(7) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? B1 H1 1.376(5) . ? 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 C7 N1 C8 116.2(3) . . ? C7 N1 Li2 121.0(3) . 2_565 ? C8 N1 Li2 108.9(3) . 2_565 ? C7 N1 Li4 111.6(3) . . ? C8 N1 Li4 118.2(3) . . ? Li2 N1 Li4 74.8(3) 2_565 . ? C7 N2 C13 117.4(3) . . ? C7 N2 Li1 119.2(3) . . ? C13 N2 Li1 102.9(3) . . ? C7 N2 Li3 115.1(3) . . ? C13 N2 Li3 117.7(3) . . ? Li1 N2 Li3 77.8(3) . . ? C7 N3 C10 123.4(3) . . ? C7 N3 C11 123.4(3) . . ? C10 N3 C11 113.1(3) . . ? N1 C7 N2 117.3(3) . . ? N1 C7 N3 121.4(3) . . ? N2 C7 N3 121.3(3) . . ? C9' C8 C9 52.8(10) . . ? C9' C8 N1 124.7(9) . . ? C9 C8 N1 114.4(4) . . ? C9' C8 H8A 126.6 . . ? C9 C8 H8A 108.7 . . ? N1 C8 H8A 108.7 . . ? C9' C8 H8B 56.1 . . ? C9 C8 H8B 108.7 . . ? N1 C8 H8B 108.7 . . ? H8A C8 H8B 107.6 . . ? C9' C8 H8C 106.1 . . ? C9 C8 H8C 59.3 . . ? N1 C8 H8C 106.1 . . ? H8A C8 H8C 55.7 . . ? H8B C8 H8C 144.9 . . ? C9' C8 H8D 106.1 . . ? C9 C8 H8D 139.2 . . ? N1 C8 H8D 106.1 . . ? H8A C8 H8D 51.7 . . ? H8B C8 H8D 59.3 . . ? H8C C8 H8D 106.3 . . ? C8 C9 C10 109.8(5) . . ? C8 C9 H9A 109.7 . . ? C10 C9 H9A 109.7 . . ? C8 C9 H9B 109.7 . . ? C10 C9 H9B 109.7 . . ? H9A C9 H9B 108.2 . . ? C8 C9' C10 105.8(13) . . ? C8 C9' H9'1 110.6 . . ? C10 C9' H9'1 110.6 . . ? C8 C9' H9'2 110.6 . . ? C10 C9' H9'2 110.6 . . ? H9'1 C9' H9'2 108.7 . . ? N3 C10 C9 110.4(4) . . ? N3 C10 C9' 106.6(7) . . ? N3 C10 H10A 109.6 . . ? C9 C10 H10A 109.6 . . ? C9' C10 H10A 141.8 . . ? N3 C10 H10B 109.6 . . ? C9 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? N3 C10 H10C 110.4 . . ? C9' C10 H10C 110.4 . . ? H10B C10 H10C 137.8 . . ? N3 C10 H10D 110.4 . . ? C9 C10 H10D 137.2 . . ? C9' C10 H10D 110.4 . . ? H10A C10 H10D 67.5 . . ? H10C C10 H10D 108.6 . . ? C12' C11 N3 108.3(8) . . ? N3 C11 C12 110.8(4) . . ? C12' C11 H11A 136.2 . . ? N3 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 . . ? C12' C11 H11B 78.9 . . ? N3 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? C12' C11 H11C 110 . . ? N3 C11 H11C 110 . . ? C12 C11 H11C 133.3 . . ? H11A C11 H11C 76.5 . . ? C12' C11 H11D 110 . . ? N3 C11 H11D 110 . . ? C12 C11 H11D 77.5 . . ? H11B C11 H11D 133.7 . . ? H11C C11 H11D 108.4 . . ? C13 C12 C11 106.7(5) . . ? C13 C12 H12A 110.4 . . ? C11 C12 H12A 110.4 . . ? C13 C12 H12B 110.4 . . ? C11 C12 H12B 110.4 . . ? H12A C12 H12B 108.6 . . ? C13 C12' C11 129.0(15) . . ? C13 C12' H12C 105 . . ? C11 C12' H12C 105 . . ? C13 C12' H12D 105 . . ? C11 C12' H12D 105 . . ? H12C C12' H12D 105.9 . . ? C12' C13 N2 116.3(8) . . ? N2 C13 C12 115.3(4) . . ? C12' C13 Li1 134.4(10) . . ? N2 C13 Li1 45.5(2) . . ? C12 C13 Li1 158.4(4) . . ? N2 C13 H13A 108.4 . . ? C12 C13 H13A 108.4 . . ? Li1 C13 H13A 75.5 . . ? C12' C13 H13B 131.9 . . ? N2 C13 H13B 108.4 . . ? C12 C13 H13B 108.4 . . ? Li1 C13 H13B 89.8 . . ? H13A C13 H13B 107.5 . . ? C12' C13 H13C 108.2 . . ? N2 C13 H13C 108.2 . . ? C12 C13 H13C 75.2 . . ? Li1 C13 H13C 117.2 . . ? H13A C13 H13C 136.6 . . ? C12' C13 H13D 108.2 . . ? N2 C13 H13D 108.2 . . ? C12 C13 H13D 133.1 . . ? Li1 C13 H13D 62.9 . . ? H13C C13 H13D 107.4 . . ? C17 N4 C23 117.3(3) . . ? C17 N4 Li1 122.1(3) . . ? C23 N4 Li1 113.7(3) . . ? C17 N4 Li2 111.8(3) . . ? C23 N4 Li2 106.8(3) . . ? Li1 N4 Li2 76.4(3) . . ? C17 N5 C18 115.5(3) . . ? C17 N5 Li3 118.4(3) . . ? C18 N5 Li3 115.1(3) . . ? C17 N5 Li4 113.3(3) . 2_565 ? C18 N5 Li4 111.4(3) . 2_565 ? Li3 N5 Li4 76.9(3) . 2_565 ? C17 N6 C20 122.9(4) . . ? C17 N6 C21 123.0(4) . . ? C20 N6 C21 113.9(4) . . ? N5 C17 N4 117.4(3) . . ? N5 C17 N6 121.6(4) . . ? N4 C17 N6 121.0(4) . . ? N5 C18 C19 112.2(4) . . ? N5 C18 H18A 109.2 . . ? C19 C18 H18A 109.2 . . ? N5 C18 H18B 109.2 . . ? C19 C18 H18B 109.2 . . ? H18A C18 H18B 107.9 . . ? C18 C19 C20 107.8(4) . . ? C18 C19 H19A 110.2 . . ? C20 C19 H19A 110.2 . . ? C18 C19 H19B 110.2 . . ? C20 C19 H19B 110.2 . . ? H19A C19 H19B 108.5 . . ? N6 C20 C19 111.6(4) . . ? N6 C20 H20A 109.3 . . ? C19 C20 H20A 109.3 . . ? N6 C20 H20B 109.3 . . ? C19 C20 H20B 109.3 . . ? H20A C20 H20B 108 . . ? N6 C21 C22 112.0(4) . . ? N6 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? N6 C21 H21B 109.2 . . ? C22 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? C21 C22 C23 109.8(4) . . ? C21 C22 H22A 109.7 . . ? C23 C22 H22A 109.7 . . ? C21 C22 H22B 109.7 . . ? C23 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? N4 C23 C22 112.7(4) . . ? N4 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? N4 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C27 N7 C33 116.2(3) . . ? C27 N7 Li1 118.6(3) . . ? C33 N7 Li1 114.5(4) . . ? C27 N7 Li4 112.8(3) . . ? C33 N7 Li4 110.8(3) . . ? Li1 N7 Li4 77.4(3) . . ? C27 N8 C28 116.3(3) . . ? C27 N8 Li2 115.8(3) . . ? C28 N8 Li2 113.2(3) . . ? C27 N8 Li3 118.9(3) . 2_565 ? C28 N8 Li3 110.6(3) . 2_565 ? Li2 N8 Li3 75.6(3) . 2_565 ? C27 N9 C31 123.6(4) . . ? C27 N9 C30 123.8(4) . . ? C31 N9 C30 112.6(4) . . ? N8 C27 N7 117.6(3) . . ? N8 C27 N9 121.1(3) . . ? N7 C27 N9 121.3(3) . . ? C29' C28 N8 120.7(13) . . ? N8 C28 C29 112.2(4) . . ? C29' C28 H28A 127 . . ? N8 C28 H28A 109.2 . . ? C29 C28 H28A 109.2 . . ? N8 C28 H28B 109.2 . . ? C29 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? C29' C28 H28C 107.1 . . ? N8 C28 H28C 107.2 . . ? C29 C28 H28C 135.8 . . ? H28B C28 H28C 74.7 . . ? C29' C28 H28D 107.2 . . ? N8 C28 H28D 107.2 . . ? H28A C28 H28D 71.6 . . ? H28B C28 H28D 141.3 . . ? H28C C28 H28D 106.8 . . ? C28 C29 C30 108.0(5) . . ? C28 C29 H29A 110.1 . . ? C30 C29 H29A 110.1 . . ? C28 C29 H29B 110.1 . . ? C30 C29 H29B 110.1 . . ? H29A C29 H29B 108.4 . . ? C28 C29' C30 98.8(19) . . ? C28 C29' H29C 112 . . ? C30 C29' H29C 112 . . ? C28 C29' H29D 112 . . ? C30 C29' H29D 112 . . ? H29C C29' H29D 109.7 . . ? N9 C30 C29 110.1(4) . . ? N9 C30 C29' 97.5(9) . . ? C29 C30 C29' 51.3(10) . . ? N9 C30 H30A 109.6 . . ? C29 C30 H30A 109.6 . . ? C29' C30 H30A 68 . . ? N9 C30 H30B 109.6 . . ? C29 C30 H30B 109.6 . . ? C29' C30 H30B 151.8 . . ? H30A C30 H30B 108.2 . . ? N9 C30 H30C 112.3 . . ? C29 C30 H30C 136.4 . . ? C29' C30 H30C 112.3 . . ? H30A C30 H30C 45.2 . . ? H30B C30 H30C 64.8 . . ? N9 C30 H30D 112.3 . . ? C29 C30 H30D 61.4 . . ? C29' C30 H30D 112.3 . . ? H30A C30 H30D 137.5 . . ? H30B C30 H30D 50.5 . . ? H30C C30 H30D 109.9 . . ? N9 C31 C32 111.5(4) . . ? N9 C31 H31A 109.3 . . ? C32 C31 H31A 109.3 . . ? N9 C31 H31B 109.3 . . ? C32 C31 H31B 109.3 . . ? H31A C31 H31B 108 . . ? C33 C32 C31 116.2(5) . . ? C33 C32 H32A 108.2 . . ? C31 C32 H32A 108.2 . . ? C33 C32 H32B 108.2 . . ? C31 C32 H32B 108.2 . . ? H32A C32 H32B 107.4 . . ? C32 C33 N7 116.3(4) . . ? C32 C33 H33A 108.2 . . ? N7 C33 H33A 108.2 . . ? C32 C33 H33B 108.2 . . ? N7 C33 H33B 108.2 . . ? H33A C33 H33B 107.4 . . ? N4 Li1 N2 121.3(4) . . ? N4 Li1 N7 121.4(4) . . ? N2 Li1 N7 117.3(3) . . ? N4 Li1 Li2 52.4(2) . . ? N2 Li1 Li2 137.1(4) . . ? N7 Li1 Li2 84.9(3) . . ? N4 Li1 Li4 135.3(4) . . ? N2 Li1 Li4 83.9(3) . . ? N7 Li1 Li4 51.4(2) . . ? Li2 Li1 Li4 83.5(3) . . ? N4 Li1 Li3 84.8(3) . . ? N2 Li1 Li3 51.5(2) . . ? N7 Li1 Li3 136.4(4) . . ? Li2 Li1 Li3 86.6(3) . . ? Li4 Li1 Li3 85.2(3) . . ? N4 Li1 C13 104.4(3) . . ? N2 Li1 C13 31.51(17) . . ? N7 Li1 C13 126.0(3) . . ? Li2 Li1 C13 149.0(3) . . ? Li4 Li1 C13 112.4(3) . . ? Li3 Li1 C13 69.4(3) . . ? N4 Li1 H0 90.1(3) . . ? N2 Li1 H0 90.5(3) . . ? N7 Li1 H0 90.1(3) . . ? Li2 Li1 H0 50.9(2) . . ? Li4 Li1 H0 50.4(2) . . ? Li3 Li1 H0 52.8(2) . . ? C13 Li1 H0 118.7(3) . . ? N8 Li2 N1 117.0(3) . 2_565 ? N8 Li2 N4 122.5(3) . . ? N1 Li2 N4 117.2(3) 2_565 . ? N8 Li2 Li4 140.8(4) . 2_565 ? N1 Li2 Li4 53.2(2) 2_565 2_565 ? N4 Li2 Li4 88.6(3) . 2_565 ? N8 Li2 Li3 53.2(2) . 2_565 ? N1 Li2 Li3 85.5(3) 2_565 2_565 ? N4 Li2 Li3 147.5(3) . 2_565 ? Li4 Li2 Li3 87.7(3) 2_565 2_565 ? N8 Li2 Li1 89.7(3) . . ? N1 Li2 Li1 146.9(4) 2_565 . ? N4 Li2 Li1 51.2(2) . . ? Li4 Li2 Li1 93.8(3) 2_565 . ? Li3 Li2 Li1 96.9(3) 2_565 . ? N8 Li2 Li4 63.9(2) . . ? N1 Li2 Li4 124.0(3) 2_565 . ? N4 Li2 Li4 99.5(3) . . ? Li4 Li2 Li4 89.9(3) 2_565 . ? Li3 Li2 Li4 48.3(2) 2_565 . ? Li1 Li2 Li4 48.6(2) . . ? N8 Li2 Li3 124.0(3) . . ? N1 Li2 Li3 99.8(3) 2_565 . ? N4 Li2 Li3 62.3(2) . . ? Li4 Li2 Li3 46.6(2) 2_565 . ? Li3 Li2 Li3 92.6(3) 2_565 . ? Li1 Li2 Li3 47.2(2) . . ? Li4 Li2 Li3 60.55(19) . . ? N5 Li3 N2 123.5(3) . . ? N5 Li3 N8 114.7(3) . 2_565 ? N2 Li3 N8 120.9(3) . 2_565 ? N5 Li3 Li2 136.2(4) . 2_565 ? N2 Li3 Li2 89.3(3) . 2_565 ? N8 Li3 Li2 51.2(2) 2_565 2_565 ? N5 Li3 Li4 52.1(2) . 2_565 ? N2 Li3 Li4 141.5(4) . 2_565 ? N8 Li3 Li4 83.2(3) 2_565 2_565 ? Li2 Li3 Li4 84.1(3) 2_565 2_565 ? N5 Li3 Li1 88.5(3) . . ? N2 Li3 Li1 50.7(2) . . ? N8 Li3 Li1 144.3(4) 2_565 . ? Li2 Li3 Li1 93.2(3) 2_565 . ? Li4 Li3 Li1 91.7(3) 2_565 . ? N5 Li3 Li4 121.1(3) . . ? N2 Li3 Li4 62.0(2) . . ? N8 Li3 Li4 97.1(3) 2_565 . ? Li2 Li3 Li4 45.9(2) 2_565 . ? Li4 Li3 Li4 87.2(3) 2_565 . ? Li1 Li3 Li4 47.2(2) . . ? N5 Li3 Li2 63.1(2) . . ? N2 Li3 Li2 96.4(3) . . ? N8 Li3 Li2 119.2(3) 2_565 . ? Li2 Li3 Li2 87.4(3) 2_565 . ? Li4 Li3 Li2 45.5(2) 2_565 . ? Li1 Li3 Li2 46.2(2) . . ? Li4 Li3 Li2 58.17(19) . . ? N7 Li4 N5 118.9(3) . 2_565 ? N7 Li4 N1 121.9(3) . . ? N5 Li4 N1 116.1(3) 2_565 . ? N7 Li4 Li2 144.9(4) . 2_565 ? N5 Li4 Li2 86.9(3) 2_565 2_565 ? N1 Li4 Li2 52.0(2) . 2_565 ? N7 Li4 Li3 91.1(3) . 2_565 ? N5 Li4 Li3 51.0(2) 2_565 2_565 ? N1 Li4 Li3 139.8(3) . 2_565 ? Li2 Li4 Li3 87.9(3) 2_565 2_565 ? N7 Li4 Li1 51.2(2) . . ? N5 Li4 Li1 146.4(3) 2_565 . ? N1 Li4 Li1 89.8(3) . . ? Li2 Li4 Li1 93.9(3) 2_565 . ? Li3 Li4 Li1 95.4(3) 2_565 . ? N7 Li4 Li2 64.2(2) . . ? N5 Li4 Li2 98.6(3) 2_565 . ? N1 Li4 Li2 123.6(3) . . ? Li2 Li4 Li2 90.1(3) 2_565 . ? Li3 Li4 Li2 47.6(2) 2_565 . ? Li1 Li4 Li2 47.8(2) . . ? N7 Li4 Li3 98.7(3) . . ? N5 Li4 Li3 124.6(3) 2_565 . ? N1 Li4 Li3 62.4(2) . . ? Li2 Li4 Li3 46.4(2) 2_565 . ? Li3 Li4 Li3 92.8(3) 2_565 . ? Li1 Li4 Li3 47.5(2) . . ? Li2 Li4 Li3 61.28(19) . . ? C2' C1' B1 107.5(12) . . ? C2' C1' H1'1 110.2 . . ? B1 C1' H1'1 110.2 . . ? C2' C1' H1'2 110.2 . . ? B1 C1' H1'2 110.2 . . ? H1'1 C1' H1'2 108.5 . . ? C4' C3' B1 119.0(10) . . ? C4' C3' H3'1 107.6 . . ? B1 C3' H3'1 107.6 . . ? C4' C3' H3'2 107.6 . . ? B1 C3' H3'2 107.6 . . ? H3'1 C3' H3'2 107 . . ? C3' C4' H4'1 109.5 . . ? C3' C4' H4'2 109.5 . . ? H4'1 C4' H4'2 109.5 . . ? C3' C4' H4'3 109.5 . . ? H4'1 C4' H4'3 109.5 . . ? H4'2 C4' H4'3 109.5 . . ? B1 C1 C2 111.6(9) . . ? B1 C1 H1A 109.3 . . ? C2 C1 H1A 109.3 . . ? B1 C1 H1B 109.3 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 108 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? B1 C3 H3A 108.9 . . ? B1 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? B1 C5 C6 115.8(5) . . ? B1 C5 H5A 108.3 . . ? C6 C5 H5A 108.3 . . ? B1 C5 H5B 108.3 . . ? C6 C5 H5B 108.3 . . ? H5A C5 H5B 107.4 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 B1 C3' 54.1(7) . . ? C1 B1 C5 131.7(7) . . ? C3' B1 C5 143.0(8) . . ? C3' B1 C1' 75.0(9) . . ? C5 B1 C1' 117.4(8) . . ? C1 B1 C3 107.7(6) . . ? C5 B1 C3 97.4(6) . . ? C1' B1 C3 128.3(8) . . ? C1 B1 H1 106.8(7) . . ? C3' B1 H1 108.4(7) . . ? C1' B1 H1 100.0(9) . . ? C3 B1 H1 107.9(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 C8 N1 C7 N2 173.6(4) . . . . ? Li2 N1 C7 N2 37.9(5) 2_565 . . . ? Li4 N1 C7 N2 -46.9(4) . . . . ? C8 N1 C7 N3 -7.1(6) . . . . ? Li2 N1 C7 N3 -142.8(4) 2_565 . . . ? Li4 N1 C7 N3 132.4(4) . . . . ? C13 N2 C7 N1 175.3(4) . . . . ? Li1 N2 C7 N1 50.0(5) . . . . ? Li3 N2 C7 N1 -39.6(5) . . . . ? C13 N2 C7 N3 -4.0(5) . . . . ? Li1 N2 C7 N3 -129.3(4) . . . . ? Li3 N2 C7 N3 141.0(4) . . . . ? C10 N3 C7 N1 -2.9(6) . . . . ? C11 N3 C7 N1 -179.8(4) . . . . ? C10 N3 C7 N2 176.4(4) . . . . ? C11 N3 C7 N2 -0.5(6) . . . . ? C7 N1 C8 C9' -21.8(14) . . . . ? Li2 N1 C8 C9' 119.0(13) 2_565 . . . ? Li4 N1 C8 C9' -158.5(13) . . . . ? C7 N1 C8 C9 38.7(7) . . . . ? Li2 N1 C8 C9 179.5(5) 2_565 . . . ? Li4 N1 C8 C9 -98.0(5) . . . . ? C9' C8 C9 C10 58.3(11) . . . . ? N1 C8 C9 C10 -57.8(7) . . . . ? C9 C8 C9' C10 -47.6(9) . . . . ? N1 C8 C9' C10 48.5(17) . . . . ? C7 N3 C10 C9 -16.8(7) . . . . ? C11 N3 C10 C9 160.4(5) . . . . ? C7 N3 C10 C9' 30.1(10) . . . . ? C11 N3 C10 C9' -152.8(9) . . . . ? C8 C9 C10 N3 45.1(7) . . . . ? C8 C9 C10 C9' -48.1(9) . . . . ? C8 C9' C10 N3 -49.2(14) . . . . ? C8 C9' C10 C9 53.2(11) . . . . ? C7 N3 C11 C12' 13.0(11) . . . . ? C10 N3 C11 C12' -164.1(11) . . . . ? C7 N3 C11 C12 -23.5(6) . . . . ? C10 N3 C11 C12 159.3(4) . . . . ? C12' C11 C12 C13 -43.5(13) . . . . ? N3 C11 C12 C13 48.7(6) . . . . ? N3 C11 C12' C13 -25(2) . . . . ? C12 C11 C12' C13 75(2) . . . . ? C11 C12' C13 N2 23(3) . . . . ? C11 C12' C13 C12 -75(2) . . . . ? C11 C12' C13 Li1 75(3) . . . . ? C7 N2 C13 C12' -5.5(13) . . . . ? Li1 N2 C13 C12' 127.5(12) . . . . ? Li3 N2 C13 C12' -149.6(12) . . . . ? C7 N2 C13 C12 34.6(6) . . . . ? Li1 N2 C13 C12 167.7(4) . . . . ? Li3 N2 C13 C12 -109.5(5) . . . . ? C7 N2 C13 Li1 -133.0(4) . . . . ? Li3 N2 C13 Li1 82.9(4) . . . . ? C11 C12 C13 C12' 44.6(14) . . . . ? C11 C12 C13 N2 -56.0(6) . . . . ? C11 C12 C13 Li1 -31.5(14) . . . . ? C18 N5 C17 N4 -175.8(3) . . . . ? Li3 N5 C17 N4 -33.3(5) . . . . ? Li4 N5 C17 N4 53.9(4) 2_565 . . . ? C18 N5 C17 N6 5.4(5) . . . . ? Li3 N5 C17 N6 147.8(4) . . . . ? Li4 N5 C17 N6 -124.9(4) 2_565 . . . ? C23 N4 C17 N5 -176.0(3) . . . . ? Li1 N4 C17 N5 35.1(5) . . . . ? Li2 N4 C17 N5 -52.2(4) . . . . ? C23 N4 C17 N6 2.8(5) . . . . ? Li1 N4 C17 N6 -146.0(4) . . . . ? Li2 N4 C17 N6 126.7(4) . . . . ? C20 N6 C17 N5 12.7(6) . . . . ? C21 N6 C17 N5 -172.0(4) . . . . ? C20 N6 C17 N4 -166.2(4) . . . . ? C21 N6 C17 N4 9.1(6) . . . . ? C17 N5 C18 C19 -43.3(5) . . . . ? Li3 N5 C18 C19 173.0(4) . . . . ? Li4 N5 C18 C19 87.9(5) 2_565 . . . ? N5 C18 C19 C20 61.7(6) . . . . ? C17 N6 C20 C19 8.3(7) . . . . ? C21 N6 C20 C19 -167.4(5) . . . . ? C18 C19 C20 N6 -42.9(6) . . . . ? C17 N6 C21 C22 13.3(7) . . . . ? C20 N6 C21 C22 -171.0(5) . . . . ? N6 C21 C22 C23 -44.6(6) . . . . ? C17 N4 C23 C22 -36.3(5) . . . . ? Li1 N4 C23 C22 115.1(4) . . . . ? Li2 N4 C23 C22 -162.7(4) . . . . ? C21 C22 C23 N4 57.1(6) . . . . ? C28 N8 C27 N7 -175.7(4) . . . . ? Li2 N8 C27 N7 -39.0(5) . . . . ? Li3 N8 C27 N7 48.2(5) 2_565 . . . ? C28 N8 C27 N9 4.5(5) . . . . ? Li2 N8 C27 N9 141.2(4) . . . . ? Li3 N8 C27 N9 -131.6(4) 2_565 . . . ? C33 N7 C27 N8 -173.5(4) . . . . ? Li1 N7 C27 N8 43.8(5) . . . . ? Li4 N7 C27 N8 -43.9(4) . . . . ? C33 N7 C27 N9 6.3(6) . . . . ? Li1 N7 C27 N9 -136.3(4) . . . . ? Li4 N7 C27 N9 135.9(4) . . . . ? C31 N9 C27 N8 -171.6(4) . . . . ? C30 N9 C27 N8 9.5(7) . . . . ? C31 N9 C27 N7 8.6(6) . . . . ? C30 N9 C27 N7 -170.3(5) . . . . ? C27 N8 C28 C29' 36.7(18) . . . . ? Li2 N8 C28 C29' -101.1(17) . . . . ? Li3 N8 C28 C29' 176.2(17) 2_565 . . . ? C27 N8 C28 C29 -41.0(6) . . . . ? Li2 N8 C28 C29 -178.7(4) . . . . ? Li3 N8 C28 C29 98.6(5) 2_565 . . . ? C29' C28 C29 C30 -53.9(14) . . . . ? N8 C28 C29 C30 61.8(6) . . . . ? N8 C28 C29' C30 -66.4(17) . . . . ? C29 C28 C29' C30 37.6(8) . . . . ? C27 N9 C30 C29 13.2(8) . . . . ? C31 N9 C30 C29 -165.8(5) . . . . ? C27 N9 C30 C29' -38.3(11) . . . . ? C31 N9 C30 C29' 142.7(10) . . . . ? C28 C29 C30 N9 -46.3(7) . . . . ? C28 C29 C30 C29' 37.1(10) . . . . ? C28 C29' C30 N9 64.2(16) . . . . ? C28 C29' C30 C29 -45.6(12) . . . . ? C27 N9 C31 C32 3.5(7) . . . . ? C30 N9 C31 C32 -177.6(6) . . . . ? N9 C31 C32 C33 -30.7(8) . . . . ? C31 C32 C33 N7 47.0(9) . . . . ? C27 N7 C33 C32 -34.2(7) . . . . ? Li1 N7 C33 C32 110.1(6) . . . . ? Li4 N7 C33 C32 -164.7(6) . . . . ? C17 N4 Li1 N2 20.4(6) . . . . ? C23 N4 Li1 N2 -129.5(4) . . . . ? Li2 N4 Li1 N2 127.8(5) . . . . ? C17 N4 Li1 N7 -160.5(4) . . . . ? C23 N4 Li1 N7 49.6(5) . . . . ? Li2 N4 Li1 N7 -53.1(4) . . . . ? C17 N4 Li1 Li2 -107.5(4) . . . . ? C23 N4 Li1 Li2 102.7(4) . . . . ? C17 N4 Li1 Li4 -95.6(5) . . . . ? C23 N4 Li1 Li4 114.5(5) . . . . ? Li2 N4 Li1 Li4 11.9(5) . . . . ? C17 N4 Li1 Li3 -17.7(4) . . . . ? C23 N4 Li1 Li3 -167.6(3) . . . . ? Li2 N4 Li1 Li3 89.7(3) . . . . ? C17 N4 Li1 C13 49.4(4) . . . . ? C23 N4 Li1 C13 -100.5(4) . . . . ? Li2 N4 Li1 C13 156.9(3) . . . . ? C7 N2 Li1 N4 -163.8(4) . . . . ? C13 N2 Li1 N4 64.2(5) . . . . ? Li3 N2 Li1 N4 -51.7(4) . . . . ? C7 N2 Li1 N7 17.1(5) . . . . ? C13 N2 Li1 N7 -114.9(4) . . . . ? Li3 N2 Li1 N7 129.1(4) . . . . ? C7 N2 Li1 Li2 -97.1(5) . . . . ? C13 N2 Li1 Li2 131.0(5) . . . . ? Li3 N2 Li1 Li2 15.0(5) . . . . ? C7 N2 Li1 Li4 -23.3(4) . . . . ? C13 N2 Li1 Li4 -155.3(3) . . . . ? Li3 N2 Li1 Li4 88.7(3) . . . . ? C7 N2 Li1 Li3 -112.1(4) . . . . ? C13 N2 Li1 Li3 116.0(3) . . . . ? C7 N2 Li1 C13 132.0(4) . . . . ? Li3 N2 Li1 C13 -116.0(3) . . . . ? C27 N7 Li1 N4 16.0(6) . . . . ? C33 N7 Li1 N4 -127.3(4) . . . . ? Li4 N7 Li1 N4 125.3(4) . . . . ? C27 N7 Li1 N2 -164.9(3) . . . . ? C33 N7 Li1 N2 51.8(5) . . . . ? Li4 N7 Li1 N2 -55.5(4) . . . . ? C27 N7 Li1 Li2 -23.5(4) . . . . ? C33 N7 Li1 Li2 -166.8(4) . . . . ? Li4 N7 Li1 Li2 85.8(3) . . . . ? C27 N7 Li1 Li4 -109.3(4) . . . . ? C33 N7 Li1 Li4 107.4(4) . . . . ? C27 N7 Li1 Li3 -103.2(5) . . . . ? C33 N7 Li1 Li3 113.5(5) . . . . ? Li4 N7 Li1 Li3 6.1(5) . . . . ? C27 N7 Li1 C13 159.3(3) . . . . ? C33 N7 Li1 C13 16.0(6) . . . . ? Li4 N7 Li1 C13 -91.4(4) . . . . ? C12' C13 Li1 N4 147.9(13) . . . . ? N2 C13 Li1 N4 -127.4(4) . . . . ? C12 C13 Li1 N4 -159.1(11) . . . . ? C12' C13 Li1 N2 -84.8(13) . . . . ? C12 C13 Li1 N2 -31.7(11) . . . . ? C12' C13 Li1 N7 -0.3(14) . . . . ? N2 C13 Li1 N7 84.4(5) . . . . ? C12 C13 Li1 N7 52.7(13) . . . . ? C12' C13 Li1 Li2 -174.9(14) . . . . ? N2 C13 Li1 Li2 -90.2(7) . . . . ? C12 C13 Li1 Li2 -121.9(12) . . . . ? C12' C13 Li1 Li4 -58.0(14) . . . . ? N2 C13 Li1 Li4 26.7(3) . . . . ? C12 C13 Li1 Li4 -5.0(13) . . . . ? C12' C13 Li1 Li3 -133.5(13) . . . . ? N2 C13 Li1 Li3 -48.7(3) . . . . ? C12 C13 Li1 Li3 -80.4(12) . . . . ? C27 N8 Li2 N1 176.1(3) . . . 2_565 ? C28 N8 Li2 N1 -45.9(5) . . . 2_565 ? Li3 N8 Li2 N1 60.7(4) 2_565 . . 2_565 ? C27 N8 Li2 N4 -25.2(5) . . . . ? C28 N8 Li2 N4 112.8(4) . . . . ? Li3 N8 Li2 N4 -140.6(4) 2_565 . . . ? C27 N8 Li2 Li4 112.3(5) . . . 2_565 ? C28 N8 Li2 Li4 -109.8(5) . . . 2_565 ? Li3 N8 Li2 Li4 -3.2(5) 2_565 . . 2_565 ? C27 N8 Li2 Li3 115.4(3) . . . 2_565 ? C28 N8 Li2 Li3 -106.6(4) . . . 2_565 ? C27 N8 Li2 Li1 16.6(4) . . . . ? C28 N8 Li2 Li1 154.6(3) . . . . ? Li3 N8 Li2 Li1 -98.8(3) 2_565 . . . ? C27 N8 Li2 Li4 59.4(3) . . . . ? C28 N8 Li2 Li4 -162.6(3) . . . . ? Li3 N8 Li2 Li4 -56.0(2) 2_565 . . . ? C27 N8 Li2 Li3 51.2(4) . . . . ? C28 N8 Li2 Li3 -170.8(3) . . . . ? Li3 N8 Li2 Li3 -64.2(4) 2_565 . . . ? C17 N4 Li2 N8 178.1(3) . . . . ? C23 N4 Li2 N8 -52.3(5) . . . . ? Li1 N4 Li2 N8 58.7(4) . . . . ? C17 N4 Li2 N1 -23.2(5) . . . 2_565 ? C23 N4 Li2 N1 106.3(4) . . . 2_565 ? Li1 N4 Li2 N1 -142.7(4) . . . 2_565 ? C17 N4 Li2 Li4 23.4(3) . . . 2_565 ? C23 N4 Li2 Li4 153.0(3) . . . 2_565 ? Li1 N4 Li2 Li4 -96.0(3) . . . 2_565 ? C17 N4 Li2 Li3 106.9(6) . . . 2_565 ? C23 N4 Li2 Li3 -123.6(6) . . . 2_565 ? Li1 N4 Li2 Li3 -12.5(7) . . . 2_565 ? C17 N4 Li2 Li1 119.4(3) . . . . ? C23 N4 Li2 Li1 -111.0(4) . . . . ? C17 N4 Li2 Li4 113.1(3) . . . . ? C23 N4 Li2 Li4 -117.4(3) . . . . ? Li1 N4 Li2 Li4 -6.4(3) . . . . ? C17 N4 Li2 Li3 63.6(3) . . . . ? C23 N4 Li2 Li3 -166.8(3) . . . . ? Li1 N4 Li2 Li3 -55.8(2) . . . . ? N4 Li1 Li2 N8 -133.9(3) . . . . ? N2 Li1 Li2 N8 128.4(5) . . . . ? N7 Li1 Li2 N8 2.8(3) . . . . ? Li4 Li1 Li2 N8 54.5(3) . . . . ? Li3 Li1 Li2 N8 140.1(3) . . . . ? C13 Li1 Li2 N8 178.4(6) . . . . ? N4 Li1 Li2 N1 80.9(7) . . . 2_565 ? N2 Li1 Li2 N1 -16.9(10) . . . 2_565 ? N7 Li1 Li2 N1 -142.4(6) . . . 2_565 ? Li4 Li1 Li2 N1 -90.8(7) . . . 2_565 ? Li3 Li1 Li2 N1 -5.2(7) . . . 2_565 ? C13 Li1 Li2 N1 33.2(11) . . . 2_565 ? N2 Li1 Li2 N4 -97.8(5) . . . . ? N7 Li1 Li2 N4 136.7(4) . . . . ? Li4 Li1 Li2 N4 -171.6(4) . . . . ? Li3 Li1 Li2 N4 -86.1(3) . . . . ? C13 Li1 Li2 N4 -47.7(6) . . . . ? N4 Li1 Li2 Li4 85.2(3) . . . 2_565 ? N2 Li1 Li2 Li4 -12.6(6) . . . 2_565 ? N7 Li1 Li2 Li4 -138.1(3) . . . 2_565 ? Li4 Li1 Li2 Li4 -86.5(3) . . . 2_565 ? Li3 Li1 Li2 Li4 -0.9(3) . . . 2_565 ? C13 Li1 Li2 Li4 37.5(7) . . . 2_565 ? N4 Li1 Li2 Li3 173.3(4) . . . 2_565 ? N2 Li1 Li2 Li3 75.5(5) . . . 2_565 ? N7 Li1 Li2 Li3 -50.0(3) . . . 2_565 ? Li4 Li1 Li2 Li3 1.6(3) . . . 2_565 ? Li3 Li1 Li2 Li3 87.2(3) . . . 2_565 ? C13 Li1 Li2 Li3 125.6(6) . . . 2_565 ? N4 Li1 Li2 Li4 171.6(4) . . . . ? N2 Li1 Li2 Li4 73.9(5) . . . . ? N7 Li1 Li2 Li4 -51.6(2) . . . . ? Li3 Li1 Li2 Li4 85.6(3) . . . . ? C13 Li1 Li2 Li4 124.0(7) . . . . ? N4 Li1 Li2 Li3 86.1(3) . . . . ? N2 Li1 Li2 Li3 -11.7(4) . . . . ? N7 Li1 Li2 Li3 -137.2(4) . . . . ? Li4 Li1 Li2 Li3 -85.6(3) . . . . ? C13 Li1 Li2 Li3 38.4(6) . . . . ? C17 N5 Li3 N2 -22.7(6) . . . . ? C18 N5 Li3 N2 119.9(4) . . . . ? Li4 N5 Li3 N2 -132.3(5) 2_565 . . . ? C17 N5 Li3 N8 168.2(3) . . . 2_565 ? C18 N5 Li3 N8 -49.2(5) . . . 2_565 ? Li4 N5 Li3 N8 58.6(4) 2_565 . . 2_565 ? C17 N5 Li3 Li2 109.4(5) . . . 2_565 ? C18 N5 Li3 Li2 -108.0(5) . . . 2_565 ? Li4 N5 Li3 Li2 -0.3(5) 2_565 . . 2_565 ? C17 N5 Li3 Li4 109.6(4) . . . 2_565 ? C18 N5 Li3 Li4 -107.8(4) . . . 2_565 ? C17 N5 Li3 Li1 16.3(4) . . . . ? C18 N5 Li3 Li1 158.9(3) . . . . ? Li4 N5 Li3 Li1 -93.3(3) 2_565 . . . ? C17 N5 Li3 Li4 52.4(5) . . . . ? C18 N5 Li3 Li4 -165.0(3) . . . . ? Li4 N5 Li3 Li4 -57.3(4) 2_565 . . . ? C17 N5 Li3 Li2 56.5(3) . . . . ? C18 N5 Li3 Li2 -160.9(3) . . . . ? Li4 N5 Li3 Li2 -53.1(2) 2_565 . . . ? C7 N2 Li3 N5 171.2(4) . . . . ? C13 N2 Li3 N5 -43.9(6) . . . . ? Li1 N2 Li3 N5 54.4(4) . . . . ? C7 N2 Li3 N8 -20.4(5) . . . 2_565 ? C13 N2 Li3 N8 124.5(4) . . . 2_565 ? Li1 N2 Li3 N8 -137.1(4) . . . 2_565 ? C7 N2 Li3 Li2 22.1(4) . . . 2_565 ? C13 N2 Li3 Li2 167.0(3) . . . 2_565 ? Li1 N2 Li3 Li2 -94.6(3) . . . 2_565 ? C7 N2 Li3 Li4 101.7(6) . . . 2_565 ? C13 N2 Li3 Li4 -113.4(6) . . . 2_565 ? Li1 N2 Li3 Li4 -15.0(6) . . . 2_565 ? C7 N2 Li3 Li1 116.7(4) . . . . ? C13 N2 Li3 Li1 -98.4(4) . . . . ? C7 N2 Li3 Li4 60.7(3) . . . . ? C13 N2 Li3 Li4 -154.4(3) . . . . ? Li1 N2 Li3 Li4 -56.0(2) . . . . ? C7 N2 Li3 Li2 109.4(3) . . . . ? C13 N2 Li3 Li2 -105.7(3) . . . . ? Li1 N2 Li3 Li2 -7.4(3) . . . . ? N4 Li1 Li3 N5 0.4(3) . . . . ? N2 Li1 Li3 N5 -137.3(4) . . . . ? N7 Li1 Li3 N5 131.9(5) . . . . ? Li2 Li1 Li3 N5 52.9(3) . . . . ? Li4 Li1 Li3 N5 136.7(3) . . . . ? C13 Li1 Li3 N5 -107.1(3) . . . . ? N4 Li1 Li3 N2 137.6(4) . . . . ? N7 Li1 Li3 N2 -90.8(5) . . . . ? Li2 Li1 Li3 N2 -169.8(4) . . . . ? Li4 Li1 Li3 N2 -86.0(3) . . . . ? C13 Li1 Li3 N2 30.13(19) . . . . ? N4 Li1 Li3 N8 -132.4(6) . . . 2_565 ? N2 Li1 Li3 N8 90.0(6) . . . 2_565 ? N7 Li1 Li3 N8 -0.9(9) . . . 2_565 ? Li2 Li1 Li3 N8 -79.9(6) . . . 2_565 ? Li4 Li1 Li3 N8 3.9(6) . . . 2_565 ? C13 Li1 Li3 N8 120.1(6) . . . 2_565 ? N4 Li1 Li3 Li2 -135.8(3) . . . 2_565 ? N2 Li1 Li3 Li2 86.5(3) . . . 2_565 ? N7 Li1 Li3 Li2 -4.3(5) . . . 2_565 ? Li2 Li1 Li3 Li2 -83.3(3) . . . 2_565 ? Li4 Li1 Li3 Li2 0.5(3) . . . 2_565 ? C13 Li1 Li3 Li2 116.7(3) . . . 2_565 ? N4 Li1 Li3 Li4 -51.7(3) . . . 2_565 ? N2 Li1 Li3 Li4 170.7(4) . . . 2_565 ? N7 Li1 Li3 Li4 79.9(5) . . . 2_565 ? Li2 Li1 Li3 Li4 0.9(3) . . . 2_565 ? Li4 Li1 Li3 Li4 84.7(3) . . . 2_565 ? C13 Li1 Li3 Li4 -159.2(3) . . . 2_565 ? N4 Li1 Li3 Li4 -136.3(3) . . . . ? N2 Li1 Li3 Li4 86.0(3) . . . . ? N7 Li1 Li3 Li4 -4.8(4) . . . . ? Li2 Li1 Li3 Li4 -83.8(3) . . . . ? C13 Li1 Li3 Li4 116.2(3) . . . . ? N4 Li1 Li3 Li2 -52.5(2) . . . . ? N2 Li1 Li3 Li2 169.8(4) . . . . ? N7 Li1 Li3 Li2 79.0(5) . . . . ? Li4 Li1 Li3 Li2 83.8(3) . . . . ? C13 Li1 Li3 Li2 -160.0(3) . . . . ? N8 Li2 Li3 N5 -167.3(4) . . . . ? N1 Li2 Li3 N5 60.5(3) 2_565 . . . ? N4 Li2 Li3 N5 -55.1(2) . . . . ? Li4 Li2 Li3 N5 62.2(3) 2_565 . . . ? Li3 Li2 Li3 N5 146.5(3) 2_565 . . . ? Li1 Li2 Li3 N5 -116.6(3) . . . . ? Li4 Li2 Li3 N5 -175.8(3) . . . . ? N8 Li2 Li3 N2 -42.8(4) . . . . ? N1 Li2 Li3 N2 -175.0(3) 2_565 . . . ? N4 Li2 Li3 N2 69.4(3) . . . . ? Li4 Li2 Li3 N2 -173.3(4) 2_565 . . . ? Li3 Li2 Li3 N2 -89.0(3) 2_565 . . . ? Li1 Li2 Li3 N2 7.9(3) . . . . ? Li4 Li2 Li3 N2 -51.3(2) . . . . ? N8 Li2 Li3 N8 88.1(4) . . . 2_565 ? N1 Li2 Li3 N8 -44.0(4) 2_565 . . 2_565 ? N4 Li2 Li3 N8 -159.7(3) . . . 2_565 ? Li4 Li2 Li3 N8 -42.4(3) 2_565 . . 2_565 ? Li3 Li2 Li3 N8 41.9(3) 2_565 . . 2_565 ? Li1 Li2 Li3 N8 138.8(4) . . . 2_565 ? Li4 Li2 Li3 N8 79.6(3) . . . 2_565 ? N8 Li2 Li3 Li2 46.2(3) . . . 2_565 ? N1 Li2 Li3 Li2 -85.9(3) 2_565 . . 2_565 ? N4 Li2 Li3 Li2 158.4(3) . . . 2_565 ? Li4 Li2 Li3 Li2 -84.3(3) 2_565 . . 2_565 ? Li3 Li2 Li3 Li2 0 2_565 . . 2_565 ? Li1 Li2 Li3 Li2 97.0(3) . . . 2_565 ? Li4 Li2 Li3 Li2 37.73(19) . . . 2_565 ? N8 Li2 Li3 Li4 130.5(4) . . . 2_565 ? N1 Li2 Li3 Li4 -1.6(3) 2_565 . . 2_565 ? N4 Li2 Li3 Li4 -117.3(3) . . . 2_565 ? Li3 Li2 Li3 Li4 84.3(3) 2_565 . . 2_565 ? Li1 Li2 Li3 Li4 -178.8(4) . . . 2_565 ? Li4 Li2 Li3 Li4 122.0(3) . . . 2_565 ? N8 Li2 Li3 Li1 -50.7(4) . . . . ? N1 Li2 Li3 Li1 177.1(4) 2_565 . . . ? N4 Li2 Li3 Li1 61.4(3) . . . . ? Li4 Li2 Li3 Li1 178.8(4) 2_565 . . . ? Li3 Li2 Li3 Li1 -97.0(3) 2_565 . . . ? Li4 Li2 Li3 Li1 -59.2(3) . . . . ? N8 Li2 Li3 Li4 8.5(3) . . . . ? N1 Li2 Li3 Li4 -123.6(3) 2_565 . . . ? N4 Li2 Li3 Li4 120.7(3) . . . . ? Li4 Li2 Li3 Li4 -122.0(3) 2_565 . . . ? Li3 Li2 Li3 Li4 -37.73(19) 2_565 . . . ? Li1 Li2 Li3 Li4 59.2(3) . . . . ? C27 N7 Li4 N5 -24.9(5) . . . 2_565 ? C33 N7 Li4 N5 107.4(4) . . . 2_565 ? Li1 N7 Li4 N5 -141.0(4) . . . 2_565 ? C27 N7 Li4 N1 175.7(3) . . . . ? C33 N7 Li4 N1 -52.0(5) . . . . ? Li1 N7 Li4 N1 59.7(4) . . . . ? C27 N7 Li4 Li2 107.7(6) . . . 2_565 ? C33 N7 Li4 Li2 -120.0(6) . . . 2_565 ? Li1 N7 Li4 Li2 -8.3(6) . . . 2_565 ? C27 N7 Li4 Li3 19.9(4) . . . 2_565 ? C33 N7 Li4 Li3 152.2(4) . . . 2_565 ? Li1 N7 Li4 Li3 -96.1(3) . . . 2_565 ? C27 N7 Li4 Li1 116.0(3) . . . . ? C33 N7 Li4 Li1 -111.7(4) . . . . ? C27 N7 Li4 Li2 60.7(3) . . . . ? C33 N7 Li4 Li2 -167.0(4) . . . . ? Li1 N7 Li4 Li2 -55.3(2) . . . . ? C27 N7 Li4 Li3 112.9(3) . . . . ? C33 N7 Li4 Li3 -114.8(3) . . . . ? Li1 N7 Li4 Li3 -3.2(2) . . . . ? C7 N1 Li4 N7 -19.6(5) . . . . ? C8 N1 Li4 N7 119.0(4) . . . . ? Li2 N1 Li4 N7 -137.4(4) 2_565 . . . ? C7 N1 Li4 N5 -179.5(3) . . . 2_565 ? C8 N1 Li4 N5 -40.9(5) . . . 2_565 ? Li2 N1 Li4 N5 62.7(4) 2_565 . . 2_565 ? C7 N1 Li4 Li2 117.8(3) . . . 2_565 ? C8 N1 Li4 Li2 -103.6(4) . . . 2_565 ? C7 N1 Li4 Li3 120.9(5) . . . 2_565 ? C8 N1 Li4 Li3 -100.5(6) . . . 2_565 ? Li2 N1 Li4 Li3 3.1(5) 2_565 . . 2_565 ? C7 N1 Li4 Li1 22.7(3) . . . . ? C8 N1 Li4 Li1 161.3(3) . . . . ? Li2 N1 Li4 Li1 -95.1(3) 2_565 . . . ? C7 N1 Li4 Li2 58.8(4) . . . . ? C8 N1 Li4 Li2 -162.6(3) . . . . ? Li2 N1 Li4 Li2 -59.0(4) 2_565 . . . ? C7 N1 Li4 Li3 63.2(3) . . . . ? C8 N1 Li4 Li3 -158.2(3) . . . . ? Li2 N1 Li4 Li3 -54.6(2) 2_565 . . . ? N4 Li1 Li4 N7 -98.0(5) . . . . ? N2 Li1 Li4 N7 132.6(3) . . . . ? Li2 Li1 Li4 N7 -88.6(3) . . . . ? Li3 Li1 Li4 N7 -175.8(3) . . . . ? C13 Li1 Li4 N7 118.9(4) . . . . ? N4 Li1 Li4 N5 -13.1(10) . . . 2_565 ? N2 Li1 Li4 N5 -142.5(6) . . . 2_565 ? N7 Li1 Li4 N5 85.0(6) . . . 2_565 ? Li2 Li1 Li4 N5 -3.7(7) . . . 2_565 ? Li3 Li1 Li4 N5 -90.8(6) . . . 2_565 ? C13 Li1 Li4 N5 -156.2(5) . . . 2_565 ? N4 Li1 Li4 N1 129.0(5) . . . . ? N2 Li1 Li4 N1 -0.3(3) . . . . ? N7 Li1 Li4 N1 -132.9(3) . . . . ? Li2 Li1 Li4 N1 138.5(3) . . . . ? Li3 Li1 Li4 N1 51.3(3) . . . . ? C13 Li1 Li4 N1 -14.0(4) . . . . ? N4 Li1 Li4 Li2 77.2(5) . . . 2_565 ? N2 Li1 Li4 Li2 -52.2(3) . . . 2_565 ? N7 Li1 Li4 Li2 175.2(3) . . . 2_565 ? Li2 Li1 Li4 Li2 86.6(3) . . . 2_565 ? Li3 Li1 Li4 Li2 -0.5(3) . . . 2_565 ? C13 Li1 Li4 Li2 -65.9(3) . . . 2_565 ? N4 Li1 Li4 Li3 -11.1(6) . . . 2_565 ? N2 Li1 Li4 Li3 -140.5(3) . . . 2_565 ? N7 Li1 Li4 Li3 87.0(3) . . . 2_565 ? Li2 Li1 Li4 Li3 -1.6(3) . . . 2_565 ? Li3 Li1 Li4 Li3 -88.8(3) . . . 2_565 ? C13 Li1 Li4 Li3 -154.1(3) . . . 2_565 ? N4 Li1 Li4 Li2 -9.4(4) . . . . ? N2 Li1 Li4 Li2 -138.8(3) . . . . ? N7 Li1 Li4 Li2 88.6(3) . . . . ? Li3 Li1 Li4 Li2 -87.1(3) . . . . ? C13 Li1 Li4 Li2 -152.5(4) . . . . ? N4 Li1 Li4 Li3 77.7(5) . . . . ? N2 Li1 Li4 Li3 -51.7(2) . . . . ? N7 Li1 Li4 Li3 175.8(3) . . . . ? Li2 Li1 Li4 Li3 87.1(3) . . . . ? C13 Li1 Li4 Li3 -65.4(3) . . . . ? N8 Li2 Li4 N7 -55.1(2) . . . . ? N1 Li2 Li4 N7 -161.3(4) 2_565 . . . ? N4 Li2 Li4 N7 66.5(3) . . . . ? Li4 Li2 Li4 N7 155.1(4) 2_565 . . . ? Li3 Li2 Li4 N7 -117.9(3) 2_565 . . . ? Li1 Li2 Li4 N7 59.9(3) . . . . ? Li3 Li2 Li4 N7 117.1(3) . . . . ? N8 Li2 Li4 N5 62.9(3) . . . 2_565 ? N1 Li2 Li4 N5 -43.3(4) 2_565 . . 2_565 ? N4 Li2 Li4 N5 -175.4(3) . . . 2_565 ? Li4 Li2 Li4 N5 -86.9(3) 2_565 . . 2_565 ? Li3 Li2 Li4 N5 0.1(3) 2_565 . . 2_565 ? Li1 Li2 Li4 N5 178.0(4) . . . 2_565 ? Li3 Li2 Li4 N5 -124.9(3) . . . 2_565 ? N8 Li2 Li4 N1 -167.7(4) . . . . ? N1 Li2 Li4 N1 86.1(5) 2_565 . . . ? N4 Li2 Li4 N1 -46.1(4) . . . . ? Li4 Li2 Li4 N1 42.5(3) 2_565 . . . ? Li3 Li2 Li4 N1 129.5(4) 2_565 . . . ? Li1 Li2 Li4 N1 -52.7(4) . . . . ? Li3 Li2 Li4 N1 4.4(3) . . . . ? N8 Li2 Li4 Li2 149.8(4) . . . 2_565 ? N1 Li2 Li4 Li2 43.6(3) 2_565 . . 2_565 ? N4 Li2 Li4 Li2 -88.6(3) . . . 2_565 ? Li4 Li2 Li4 Li2 0 2_565 . . 2_565 ? Li3 Li2 Li4 Li2 87.0(3) 2_565 . . 2_565 ? Li1 Li2 Li4 Li2 -95.2(3) . . . 2_565 ? Li3 Li2 Li4 Li2 -38.03(19) . . . 2_565 ? N8 Li2 Li4 Li3 62.8(3) . . . 2_565 ? N1 Li2 Li4 Li3 -43.4(4) 2_565 . . 2_565 ? N4 Li2 Li4 Li3 -175.6(4) . . . 2_565 ? Li4 Li2 Li4 Li3 -87.0(3) 2_565 . . 2_565 ? Li1 Li2 Li4 Li3 177.8(4) . . . 2_565 ? Li3 Li2 Li4 Li3 -125.0(3) . . . 2_565 ? N8 Li2 Li4 Li1 -115.0(3) . . . . ? N1 Li2 Li4 Li1 138.8(4) 2_565 . . . ? N4 Li2 Li4 Li1 6.6(3) . . . . ? Li4 Li2 Li4 Li1 95.2(3) 2_565 . . . ? Li3 Li2 Li4 Li1 -177.8(4) 2_565 . . . ? Li3 Li2 Li4 Li1 57.1(3) . . . . ? N8 Li2 Li4 Li3 -172.2(3) . . . . ? N1 Li2 Li4 Li3 81.6(4) 2_565 . . . ? N4 Li2 Li4 Li3 -50.5(2) . . . . ? Li4 Li2 Li4 Li3 38.03(19) 2_565 . . . ? Li3 Li2 Li4 Li3 125.0(3) 2_565 . . . ? Li1 Li2 Li4 Li3 -57.1(3) . . . . ? N5 Li3 Li4 N7 -49.9(4) . . . . ? N2 Li3 Li4 N7 64.3(3) . . . . ? N8 Li3 Li4 N7 -174.3(3) 2_565 . . . ? Li2 Li3 Li4 N7 -175.9(4) 2_565 . . . ? Li4 Li3 Li4 N7 -91.5(3) 2_565 . . . ? Li1 Li3 Li4 N7 3.3(3) . . . . ? Li2 Li3 Li4 N7 -54.2(2) . . . . ? N5 Li3 Li4 N5 84.5(5) . . . 2_565 ? N2 Li3 Li4 N5 -161.2(4) . . . 2_565 ? N8 Li3 Li4 N5 -39.9(4) 2_565 . . 2_565 ? Li2 Li3 Li4 N5 -41.5(4) 2_565 . . 2_565 ? Li4 Li3 Li4 N5 42.9(3) 2_565 . . 2_565 ? Li1 Li3 Li4 N5 137.7(4) . . . 2_565 ? Li2 Li3 Li4 N5 80.2(3) . . . 2_565 ? N5 Li3 Li4 N1 -171.5(4) . . . . ? N2 Li3 Li4 N1 -57.2(2) . . . . ? N8 Li3 Li4 N1 64.1(3) 2_565 . . . ? Li2 Li3 Li4 N1 62.5(3) 2_565 . . . ? Li4 Li3 Li4 N1 146.9(4) 2_565 . . . ? Li1 Li3 Li4 N1 -118.2(3) . . . . ? Li2 Li3 Li4 N1 -175.8(3) . . . . ? N5 Li3 Li4 Li2 126.1(4) . . . 2_565 ? N2 Li3 Li4 Li2 -119.7(3) . . . 2_565 ? N8 Li3 Li4 Li2 1.6(3) 2_565 . . 2_565 ? Li4 Li3 Li4 Li2 84.4(3) 2_565 . . 2_565 ? Li1 Li3 Li4 Li2 179.3(4) . . . 2_565 ? Li2 Li3 Li4 Li2 121.7(3) . . . 2_565 ? N5 Li3 Li4 Li3 41.6(3) . . . 2_565 ? N2 Li3 Li4 Li3 155.8(4) . . . 2_565 ? N8 Li3 Li4 Li3 -82.8(3) 2_565 . . 2_565 ? Li2 Li3 Li4 Li3 -84.4(3) 2_565 . . 2_565 ? Li4 Li3 Li4 Li3 0 2_565 . . 2_565 ? Li1 Li3 Li4 Li3 94.8(3) . . . 2_565 ? Li2 Li3 Li4 Li3 37.28(19) . . . 2_565 ? N5 Li3 Li4 Li1 -53.2(4) . . . . ? N2 Li3 Li4 Li1 61.0(3) . . . . ? N8 Li3 Li4 Li1 -177.7(4) 2_565 . . . ? Li2 Li3 Li4 Li1 -179.3(4) 2_565 . . . ? Li4 Li3 Li4 Li1 -94.8(3) 2_565 . . . ? Li2 Li3 Li4 Li1 -57.6(3) . . . . ? N5 Li3 Li4 Li2 4.4(3) . . . . ? N2 Li3 Li4 Li2 118.6(3) . . . . ? N8 Li3 Li4 Li2 -120.1(3) 2_565 . . . ? Li2 Li3 Li4 Li2 -121.7(3) 2_565 . . . ? Li4 Li3 Li4 Li2 -37.28(19) 2_565 . . . ? Li1 Li3 Li4 Li2 57.6(3) . . . . ? C2 C1 B1 C3' -171.9(16) . . . . ? C2 C1 B1 C5 55.6(14) . . . . ? C2 C1 B1 C1' 3(3) . . . . ? C2 C1 B1 C3 173.3(9) . . . . ? C4' C3' B1 C1 173.1(18) . . . . ? C4' C3' B1 C5 -73.0(18) . . . . ? C4' C3' B1 C1' 171.1(16) . . . . ? C4' C3' B1 C3 -24.1(9) . . . . ? C6 C5 B1 C1 51.3(11) . . . . ? C6 C5 B1 C3' -31.8(14) . . . . ? C6 C5 B1 C1' 70.0(12) . . . . ? C6 C5 B1 C3 -70.5(7) . . . . ? C2' C1' B1 C1 168(5) . . . . ? C2' C1' B1 C3' 172.3(19) . . . . ? C2' C1' B1 C5 30(2) . . . . ? C2' C1' B1 C3 156.4(13) . . . . ?