data_global _journal_coden_Cambridge 182 #================================================================= # SUBMISSION DETAILS _publ_contact_author ; Dr. Chris Russell School of Chemistry University of Bristol Cantock's Close BS8 1TS Bristol UK ; _publ_contact_author_phone '0117 9287599' _publ_contact_author_fax '0117 9251295' _publ_contact_author_email Chris.Russell@bristol.ac.uk _journal_name_full 'Chemical Communications' loop_ _publ_author_name 'May C. Copsey' 'John C. Jeffery' 'Christopher A. Russell' 'John M. Slattery' 'Jennifer A. Straughan' _publ_contact_letter ; This CIF file contains details of the crystal structures in a paper Heterobimetallic lithium alkyltriimido aluminate cages containing the [RAl(NR)3]4- tetraanion (R = 2-OMeC6H4). ; #================================================================= data_ravm _database_code_CSD 214484 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H140 Al2 Li8 N6 O17' _chemical_formula_weight 1687.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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' _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 15.547(3) _cell_length_b 22.129(4) _cell_length_c 27.386(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.84(3) _cell_angle_gamma 90.00 _cell_volume 9221(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3632 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.583293 _exptl_absorpt_correction_T_max 0.826488 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _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 'CCD area detector' _diffrn_measurement_method 'SMART (Bruker, 2001)' _diffrn_detector_area_resol_mean 'frames each covering 0.3\% in\w' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 105225 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 27.59 _reflns_number_total 21279 _reflns_number_gt 14670 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.0759P)^2^+0.9830P] 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 21279 _refine_ls_number_parameters 1239 _refine_ls_number_restraints 216 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1405 _refine_ls_wR_factor_gt 0.1253 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.133 _refine_ls_shift/su_mean 0.004 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 0.05188(3) 0.24244(2) 0.602725(17) 0.01493(10) Uani 1 1 d . . . Al2 Al 0.33374(3) 0.24509(2) 0.572829(17) 0.01569(11) Uani 1 1 d . . . C1 C 0.09466(10) 0.11553(7) 0.62984(6) 0.0178(3) Uani 1 1 d . . . C2 C 0.00777(11) 0.09263(8) 0.62147(6) 0.0220(3) Uani 1 1 d . . . H2 H -0.0379 0.1175 0.6058 0.026 Uiso 1 1 calc R . . C3 C -0.01247(12) 0.03491(8) 0.63550(7) 0.0271(4) Uani 1 1 d . . . H3 H -0.0709 0.0225 0.6295 0.032 Uiso 1 1 calc R . . C4 C 0.05207(13) -0.00425(8) 0.65813(7) 0.0308(4) Uani 1 1 d . . . H4 H 0.0381 -0.0428 0.6676 0.037 Uiso 1 1 calc R . . C5 C 0.13872(12) 0.01534(8) 0.66652(7) 0.0283(4) Uani 1 1 d . . . H5 H 0.1836 -0.0104 0.6817 0.034 Uiso 1 1 calc R . . C6 C 0.15880(11) 0.07235(7) 0.65255(6) 0.0210(3) Uani 1 1 d . . . C7 C 0.30999(13) 0.06298(9) 0.69503(8) 0.0392(5) Uani 1 1 d . . . H7A H 0.2910 0.0617 0.7262 0.059 Uiso 1 1 calc R . . H7B H 0.3647 0.0844 0.6992 0.059 Uiso 1 1 calc R . . H7C H 0.3177 0.0225 0.6841 0.059 Uiso 1 1 calc R . . C8 C 0.37867(11) 0.39548(8) 0.57605(6) 0.0233(4) Uani 1 1 d . . . H8 H 0.4226 0.3675 0.5878 0.028 Uiso 1 1 calc R . . C9 C 0.29240(10) 0.37405(7) 0.55859(6) 0.0172(3) Uani 1 1 d . . . C10 C 0.23086(10) 0.42128(7) 0.54172(6) 0.0200(3) Uani 1 1 d . . . C11 C 0.25250(12) 0.48139(8) 0.54298(7) 0.0273(4) Uani 1 1 d . . . H11 H 0.2091 0.5101 0.5322 0.033 Uiso 1 1 calc R . . C12 C 0.33904(13) 0.49961(8) 0.56035(7) 0.0318(4) Uani 1 1 d . . . H12 H 0.3544 0.5403 0.5609 0.038 Uiso 1 1 calc R . . C13 C 0.40141(12) 0.45600(8) 0.57667(7) 0.0295(4) Uani 1 1 d . . . H13 H 0.4596 0.4673 0.5883 0.035 Uiso 1 1 calc R . . C14 C 0.08259(12) 0.44022(8) 0.49638(7) 0.0302(4) Uani 1 1 d . . . H14A H 0.0700 0.4731 0.5167 0.045 Uiso 1 1 calc R . . H14B H 0.0294 0.4184 0.4834 0.045 Uiso 1 1 calc R . . H14C H 0.1065 0.4559 0.4693 0.045 Uiso 1 1 calc R . . C15 C 0.38525(10) 0.21033(7) 0.67850(6) 0.0180(3) Uani 1 1 d . . . C16 C 0.46981(11) 0.18875(8) 0.67646(6) 0.0226(4) Uani 1 1 d . . . H16 H 0.4862 0.1877 0.6457 0.027 Uiso 1 1 calc R . . C17 C 0.52989(11) 0.16895(8) 0.71833(7) 0.0288(4) Uani 1 1 d . . . H17 H 0.5851 0.1557 0.7148 0.035 Uiso 1 1 calc R . . C18 C 0.50913(12) 0.16863(9) 0.76472(7) 0.0308(4) Uani 1 1 d . . . H18 H 0.5497 0.1556 0.7925 0.037 Uiso 1 1 calc R . . C19 C 0.42617(11) 0.18826(8) 0.76926(7) 0.0271(4) Uani 1 1 d . . . H19 H 0.4106 0.1878 0.8003 0.033 Uiso 1 1 calc R . . C20 C 0.36706(10) 0.20832(7) 0.72796(6) 0.0197(3) Uani 1 1 d . . . C21 C 0.26185(10) 0.15066(7) 0.49904(6) 0.0191(3) Uani 1 1 d . . . C22 C 0.32238(11) 0.15612(8) 0.46687(7) 0.0249(4) Uani 1 1 d . . . H22 H 0.3660 0.1854 0.4741 0.030 Uiso 1 1 calc R . . C23 C 0.31975(12) 0.12002(9) 0.42528(7) 0.0304(4) Uani 1 1 d . . . H23 H 0.3612 0.1260 0.4056 0.036 Uiso 1 1 calc R . . C24 C 0.25740(13) 0.07562(8) 0.41242(7) 0.0322(4) Uani 1 1 d . . . H24 H 0.2552 0.0522 0.3840 0.039 Uiso 1 1 calc R . . C25 C 0.19780(13) 0.06691(8) 0.44326(7) 0.0311(4) Uani 1 1 d . . . H25 H 0.1550 0.0371 0.4355 0.037 Uiso 1 1 calc R . . C26 C 0.20155(11) 0.10193(8) 0.48507(6) 0.0229(4) Uani 1 1 d . . . C27 C 0.45466(10) 0.24637(8) 0.55794(6) 0.0222(4) Uani 1 1 d . . . H27A H 0.4944 0.2623 0.5871 0.027 Uiso 1 1 calc R . . H27B H 0.4719 0.2048 0.5539 0.027 Uiso 1 1 calc R . . C28 C 0.47010(11) 0.28208(8) 0.51244(7) 0.0265(4) Uani 1 1 d . . . H28A H 0.4310 0.2676 0.4830 0.040 Uiso 1 1 calc R . . H28B H 0.5298 0.2767 0.5089 0.040 Uiso 1 1 calc R . . H28C H 0.4592 0.3242 0.5170 0.040 Uiso 1 1 calc R . . C29 C 0.12747(10) 0.32472(7) 0.68358(6) 0.0175(3) Uani 1 1 d . . . C30 C 0.06547(11) 0.31147(8) 0.71357(6) 0.0226(4) Uani 1 1 d . . . H30 H 0.0216 0.2834 0.7016 0.027 Uiso 1 1 calc R . . C31 C 0.06644(11) 0.33789(8) 0.75971(6) 0.0263(4) Uani 1 1 d . . . H31 H 0.0232 0.3278 0.7772 0.032 Uiso 1 1 calc R . . C32 C 0.13065(12) 0.37891(8) 0.77980(7) 0.0284(4) Uani 1 1 d . . . H32 H 0.1312 0.3968 0.8106 0.034 Uiso 1 1 calc R . . C33 C 0.19491(11) 0.39294(8) 0.75275(7) 0.0262(4) Uani 1 1 d . . . H33 H 0.2394 0.4201 0.7658 0.031 Uiso 1 1 calc R . . C34 C 0.19310(10) 0.36702(7) 0.70696(6) 0.0204(3) Uani 1 1 d . . . C35 C 0.00943(10) 0.28257(7) 0.49750(6) 0.0175(3) Uani 1 1 d . . . C36 C 0.02939(10) 0.28308(7) 0.44849(6) 0.0197(3) Uani 1 1 d . . . C37 C -0.02189(11) 0.31098(8) 0.40777(6) 0.0252(4) Uani 1 1 d . . . H37 H -0.0048 0.3103 0.3772 0.030 Uiso 1 1 calc R . . C38 C -0.09925(11) 0.34013(8) 0.41220(7) 0.0278(4) Uani 1 1 d . . . H38 H -0.1343 0.3591 0.3849 0.033 Uiso 1 1 calc R . . C39 C -0.12252(11) 0.34020(8) 0.45826(7) 0.0265(4) Uani 1 1 d . . . H39 H -0.1741 0.3593 0.4619 0.032 Uiso 1 1 calc R . . C40 C -0.07022(11) 0.31224(8) 0.49911(6) 0.0238(4) Uani 1 1 d . . . H40 H -0.0887 0.3131 0.5293 0.029 Uiso 1 1 calc R . . C41 C 0.26197(13) 0.23349(10) 0.77817(7) 0.0343(5) Uani 1 1 d . . . H41A H 0.2621 0.1943 0.7932 0.051 Uiso 1 1 calc R . . H41B H 0.2048 0.2514 0.7749 0.051 Uiso 1 1 calc R . . H41C H 0.3049 0.2588 0.7988 0.051 Uiso 1 1 calc R . . C42 C 0.52106(15) 0.34526(10) 0.70624(8) 0.0438(5) Uani 1 1 d . . . H42A H 0.5614 0.3196 0.6929 0.053 Uiso 1 1 calc R . . H42B H 0.4615 0.3353 0.6896 0.053 Uiso 1 1 calc R . . C43 C 0.60423(18) 0.38097(12) 0.78143(10) 0.0627(7) Uani 1 1 d . . . H43A H 0.6014 0.3938 0.8149 0.075 Uiso 1 1 calc R . . H43B H 0.6620 0.3643 0.7815 0.075 Uiso 1 1 calc R . . C44 C 0.58265(18) 0.43175(11) 0.74477(10) 0.0560(7) Uani 1 1 d . . . H44A H 0.5451 0.4610 0.7566 0.067 Uiso 1 1 calc R . . H44B H 0.6361 0.4521 0.7408 0.067 Uiso 1 1 calc R . . C46 C 0.53242(17) 0.33622(11) 0.76118(9) 0.0524(6) Uani 1 1 d . . . H46A H 0.5504 0.2952 0.7707 0.063 Uiso 1 1 calc R . . H46B H 0.4788 0.3454 0.7726 0.063 Uiso 1 1 calc R . . C47 C 0.31457(12) 0.42813(9) 0.69388(8) 0.0337(4) Uani 1 1 d . . . H47A H 0.2810 0.4639 0.6968 0.051 Uiso 1 1 calc R . . H47B H 0.3500 0.4346 0.6695 0.051 Uiso 1 1 calc R . . H47C H 0.3519 0.4192 0.7255 0.051 Uiso 1 1 calc R . . C48 C 0.10266(13) 0.03710(8) 0.51753(7) 0.0324(4) Uani 1 1 d . . . H48A H 0.0620 0.0310 0.4864 0.049 Uiso 1 1 calc R . . H48B H 0.0717 0.0353 0.5445 0.049 Uiso 1 1 calc R . . H48C H 0.1468 0.0061 0.5218 0.049 Uiso 1 1 calc R . . C49 C 0.11801(12) 0.23204(9) 0.39815(6) 0.0279(4) Uani 1 1 d . . . H49A H 0.0659 0.2107 0.3824 0.042 Uiso 1 1 calc R . . H49B H 0.1675 0.2052 0.4025 0.042 Uiso 1 1 calc R . . H49C H 0.1275 0.2655 0.3776 0.042 Uiso 1 1 calc R . . C50 C -0.12699(12) 0.29003(9) 0.62280(7) 0.0340(4) Uani 1 1 d . . . H50A H -0.0944 0.3163 0.6478 0.051 Uiso 1 1 calc R . . H50B H -0.1789 0.2762 0.6332 0.051 Uiso 1 1 calc R . . H50C H -0.1434 0.3117 0.5919 0.051 Uiso 1 1 calc R . . C51 C -0.07055(10) 0.23619(8) 0.61558(6) 0.0231(4) Uani 1 1 d . . . H51A H -0.1042 0.2131 0.5881 0.028 Uiso 1 1 calc R . . H51B H -0.0663 0.2113 0.6451 0.028 Uiso 1 1 calc R . . C52 C 0.32655(14) 0.81727(10) 0.43986(8) 0.0400(5) Uani 1 1 d . . . H52A H 0.2864 0.7835 0.4388 0.048 Uiso 1 1 calc R . . H52B H 0.3842 0.8050 0.4579 0.048 Uiso 1 1 calc R . . C53 C 0.33040(14) 0.83787(12) 0.38791(8) 0.0465(6) Uani 1 1 d . . . H53A H 0.3837 0.8605 0.3875 0.056 Uiso 1 1 calc R . . H53B H 0.3266 0.8040 0.3651 0.056 Uiso 1 1 calc R . . C54 C 0.25046(14) 0.87737(11) 0.37558(9) 0.0473(6) Uani 1 1 d . . . H54A H 0.2553 0.9062 0.3496 0.057 Uiso 1 1 calc R . . H54B H 0.1975 0.8535 0.3651 0.057 Uiso 1 1 calc R . . C55 C 0.25111(15) 0.90855(10) 0.42429(9) 0.0474(6) Uani 1 1 d . . . H55A H 0.2817 0.9469 0.4256 0.057 Uiso 1 1 calc R . . H55B H 0.1915 0.9161 0.4283 0.057 Uiso 1 1 calc R . . C56 C 0.10860(13) 0.86498(9) 0.52373(7) 0.0339(4) Uani 1 1 d . . . H56A H 0.1077 0.8258 0.5077 0.041 Uiso 1 1 calc R . . H56B H 0.0893 0.8954 0.4984 0.041 Uiso 1 1 calc R . . C57 C 0.05063(13) 0.86483(9) 0.56162(7) 0.0348(4) Uani 1 1 d . . . H57A H 0.0005 0.8382 0.5515 0.042 Uiso 1 1 calc R . . H57B H 0.0299 0.9052 0.5669 0.042 Uiso 1 1 calc R . . C58 C 0.11271(13) 0.84123(10) 0.60809(8) 0.0372(5) Uani 1 1 d . . . H58A H 0.0928 0.8522 0.6382 0.045 Uiso 1 1 calc R . . H58B H 0.1194 0.7977 0.6069 0.045 Uiso 1 1 calc R . . C59 C 0.19658(13) 0.87338(10) 0.60468(8) 0.0398(5) Uani 1 1 d . . . H59A H 0.1986 0.9130 0.6200 0.048 Uiso 1 1 calc R . . H59B H 0.2472 0.8503 0.6213 0.048 Uiso 1 1 calc R . . C74 C 0.00446(12) 0.55154(8) 0.38372(8) 0.0335(4) Uani 1 1 d . . . H74A H 0.0028 0.5892 0.3654 0.040 Uiso 1 1 calc R . . H74B H 0.0262 0.5596 0.4189 0.040 Uiso 1 1 calc R . . C75 C -0.08544(13) 0.52297(10) 0.37518(8) 0.0364(5) Uani 1 1 d . . . H75A H -0.1314 0.5533 0.3697 0.044 Uiso 1 1 calc R . . H75B H -0.0920 0.4976 0.4031 0.044 Uiso 1 1 calc R . . C76 C -0.08687(13) 0.48564(9) 0.32839(8) 0.0358(5) Uani 1 1 d . . . H76A H -0.1303 0.4536 0.3250 0.043 Uiso 1 1 calc R . . H76B H -0.0983 0.5106 0.2986 0.043 Uiso 1 1 calc R . . C77 C 0.00403(14) 0.46115(10) 0.33851(9) 0.0450(5) Uani 1 1 d . . . H77A H 0.0075 0.4245 0.3582 0.054 Uiso 1 1 calc R . . H77B H 0.0223 0.4521 0.3075 0.054 Uiso 1 1 calc R . . C82 C 0.15023(19) 0.72634(13) 0.24759(10) 0.0611(7) Uani 1 1 d . . . H82A H 0.1533 0.6951 0.2727 0.073 Uiso 1 1 calc R . . H82B H 0.1004 0.7522 0.2489 0.073 Uiso 1 1 calc R . . C83 C 0.23276(15) 0.76232(12) 0.25683(9) 0.0497(6) Uani 1 1 d . . . H83A H 0.2826 0.7380 0.2727 0.060 Uiso 1 1 calc R . . H83B H 0.2282 0.7973 0.2775 0.060 Uiso 1 1 calc R . . C84 C 0.24065(17) 0.78089(12) 0.20519(9) 0.0542(6) Uani 1 1 d . . . H84A H 0.2152 0.8206 0.1971 0.065 Uiso 1 1 calc R . . H84B H 0.3017 0.7817 0.2022 0.065 Uiso 1 1 calc R . . C85 C 0.19105(16) 0.73402(12) 0.17190(9) 0.0514(6) Uani 1 1 d . . . H85A H 0.1525 0.7529 0.1437 0.062 Uiso 1 1 calc R . . H85B H 0.2314 0.7077 0.1594 0.062 Uiso 1 1 calc R . . C86 C 1.0472(2) 0.88455(15) 0.25294(10) 0.0779(10) Uani 1 1 d . . . H86A H 1.0594 0.9165 0.2777 0.094 Uiso 1 1 calc R . . H86B H 1.0824 0.8495 0.2653 0.094 Uiso 1 1 calc R . . C87 C 0.9515(2) 0.86895(14) 0.24202(10) 0.0717(9) Uani 1 1 d . . . H87A H 0.9409 0.8293 0.2269 0.086 Uiso 1 1 calc R . . H87B H 0.9270 0.8706 0.2718 0.086 Uiso 1 1 calc R . . C88 C 0.98676(18) 0.92853(12) 0.17774(10) 0.0606(7) Uani 1 1 d . . . H88A H 0.9727 0.9086 0.1455 0.073 Uiso 1 1 calc R . . H88B H 0.9937 0.9714 0.1724 0.073 Uiso 1 1 calc R . . C99 C 0.91570(7) 0.91784(5) 0.20617(4) 0.0691(8) Uani 1 1 d . . . H99A H 0.9041 0.9541 0.2236 0.083 Uiso 1 1 calc R . . H99B H 0.8618 0.9051 0.1841 0.083 Uiso 1 1 calc R . . O11 O 0.24087(7) 0.57683(5) 0.38808(4) 0.0366(3) Uani 1 1 d R B . C66 C 0.30496(7) 0.60858(5) 0.36664(4) 0.0383(5) Uani 1 1 d R B . H66A H 0.2765 0.6385 0.3429 0.046 Uiso 1 1 d R . . H66B H 0.3368 0.5806 0.3496 0.046 Uiso 1 1 d R . . C67 C 0.36602(15) 0.63830(12) 0.40890(9) 0.0539(6) Uani 1 1 d D . . H67A H 0.4256 0.6378 0.4033 0.065 Uiso 1 1 calc R A 1 H67B H 0.3487 0.6799 0.4123 0.065 Uiso 1 1 calc R A 1 C68 C 0.36057(14) 0.60345(10) 0.45421(7) 0.0482(11) Uani 0.761(8) 1 d PDU B 1 H68A H 0.3723 0.6287 0.4838 0.058 Uiso 0.761(8) 1 calc PR B 1 H68B H 0.4009 0.5695 0.4589 0.058 Uiso 0.761(8) 1 calc PR B 1 C69 C 0.26309(14) 0.58199(10) 0.44166(7) 0.0496(6) Uani 1 1 d RD . . H69A H 0.2569 0.5433 0.4572 0.060 Uiso 1 1 d R . . H69B H 0.2253 0.6112 0.4533 0.060 Uiso 1 1 d R . . C68' C 0.3220(6) 0.6304(5) 0.4522(3) 0.044(3) Uani 0.239(8) 1 d PDU B 2 H68C H 0.3654 0.6221 0.4823 0.053 Uiso 0.239(8) 1 calc PR B 2 H68D H 0.2907 0.6670 0.4575 0.053 Uiso 0.239(8) 1 calc PR B 2 O17 O 0.36548(9) 0.80651(7) 0.56387(5) 0.0409(3) Uani 1 1 d . D . C89 C 0.31636(14) 0.75109(10) 0.56137(9) 0.0440(5) Uani 1 1 d D . . H89A H 0.3232 0.7272 0.5327 0.053 Uiso 1 1 calc R C 1 H89B H 0.2544 0.7591 0.5593 0.053 Uiso 1 1 calc R C 1 C90 C 0.3556(2) 0.7196(3) 0.60902(19) 0.0596(14) Uani 0.837(12) 1 d PDU D 1 H90A H 0.3299 0.7342 0.6363 0.071 Uiso 0.837(12) 1 calc PR D 1 H90B H 0.3470 0.6763 0.6059 0.071 Uiso 0.837(12) 1 calc PR D 1 C91 C 0.44917(18) 0.73514(14) 0.61707(11) 0.0699(8) Uani 1 1 d D . . H91A H 0.4800 0.7082 0.5986 0.084 Uiso 1 1 calc R D 1 H91B H 0.4766 0.7331 0.6522 0.084 Uiso 1 1 calc R D 1 C92 C 0.44886(14) 0.79787(13) 0.59817(9) 0.0519(6) Uani 1 1 d . D . H92A H 0.4550 0.8264 0.6255 0.062 Uiso 1 1 calc R . . H92B H 0.4971 0.8038 0.5812 0.062 Uiso 1 1 calc R . . C90' C 0.3731(9) 0.7002(6) 0.5873(7) 0.036(5) Uani 0.163(12) 1 d PDU D 2 H90C H 0.3428 0.6771 0.6087 0.044 Uiso 0.163(12) 1 calc PR D 2 H90D H 0.3918 0.6733 0.5635 0.044 Uiso 0.163(12) 1 calc PR D 2 Li1 Li 0.13722(17) 0.32937(12) 0.56836(10) 0.0193(6) Uani 1 1 d . . . Li5 Li 0.18385(18) 0.26114(13) 0.51128(10) 0.0209(6) Uani 1 1 d . . . Li4 Li 0.24936(18) 0.15741(12) 0.60897(10) 0.0207(6) Uani 1 1 d . . . Li2 Li 0.20504(18) 0.22434(12) 0.66521(10) 0.0205(6) Uani 1 1 d . . . Li7 Li 0.3077(2) 0.87859(16) 0.53333(14) 0.0418(8) Uani 1 1 d . . . Li8 Li 0.1771(2) 0.50966(16) 0.35789(18) 0.0493(10) Uani 1 1 d . . . Li6 Li 0.26275(17) 0.31195(13) 0.63386(10) 0.0203(6) Uani 1 1 d . . . Li3 Li 0.12475(18) 0.17433(13) 0.54423(10) 0.0211(6) Uani 1 1 d . . . N1 N 0.12958(8) 0.30012(6) 0.63830(5) 0.0159(3) Uani 1 1 d . . . N6 N 0.32364(8) 0.22993(6) 0.63923(5) 0.0168(3) Uani 1 1 d . . . N5 N 0.25692(8) 0.18642(6) 0.53872(5) 0.0174(3) Uani 1 1 d . . . N2 N 0.06473(8) 0.25655(6) 0.53663(5) 0.0161(3) Uani 1 1 d . . . N4 N 0.26591(8) 0.31557(6) 0.55857(5) 0.0160(3) Uani 1 1 d . . . N3 N 0.11875(8) 0.17147(6) 0.61779(5) 0.0170(3) Uani 1 1 d . . . O2 O 0.28291(7) 0.22759(5) 0.73019(4) 0.0228(3) Uani 1 1 d . . . O3 O 0.24537(7) 0.09309(5) 0.65873(5) 0.0250(3) Uani 1 1 d . . . O4 O 0.25665(7) 0.37885(5) 0.67887(4) 0.0235(3) Uani 1 1 d . . . O5 O 0.14320(8) 0.09456(5) 0.51732(5) 0.0270(3) Uani 1 1 d . . . O6 O 0.10777(7) 0.25395(6) 0.44579(4) 0.0239(3) Uani 1 1 d . . . O7 O 0.14488(7) 0.40053(5) 0.52582(4) 0.0224(3) Uani 1 1 d . . . O8 O 0.19579(8) 0.87871(6) 0.55189(5) 0.0349(3) Uani 1 1 d . D . O9 O 0.29572(9) 0.86892(6) 0.46298(5) 0.0372(3) Uani 1 1 d . D . O13 O 0.05892(9) 0.50782(6) 0.36574(6) 0.0420(4) Uani 1 1 d . B . O15 O 0.14120(11) 0.70039(8) 0.20019(6) 0.0525(4) Uani 1 1 d . . . O16 O 1.06556(13) 0.90393(10) 0.20735(7) 0.0737(6) Uani 1 1 d . . . O18 O 0.53913(10) 0.40722(7) 0.69884(6) 0.0495(4) Uani 1 1 d . . . O14 O 0.1759(11) 0.5099(6) 0.2963(4) 0.056(3) Uani 0.414(16) 1 d PDU B 1 C70 C 0.2050(10) 0.4653(5) 0.2662(4) 0.044(2) Uani 0.414(16) 1 d PDU B 1 H70A H 0.1745 0.4273 0.2679 0.053 Uiso 0.414(16) 1 calc PR B 1 H70B H 0.2677 0.4586 0.2766 0.053 Uiso 0.414(16) 1 calc PR B 1 C71 C 0.1829(8) 0.4911(4) 0.2138(4) 0.054(2) Uani 0.414(16) 1 d PDU B 1 H71A H 0.2359 0.5044 0.2035 0.065 Uiso 0.414(16) 1 calc PR B 1 H71B H 0.1543 0.4608 0.1904 0.065 Uiso 0.414(16) 1 calc PR B 1 C72 C 0.1240(17) 0.5421(7) 0.2155(5) 0.131(7) Uani 0.414(16) 1 d PDU B 1 H72A H 0.1454 0.5776 0.2009 0.157 Uiso 0.414(16) 1 calc PR B 1 H72B H 0.0656 0.5327 0.1966 0.157 Uiso 0.414(16) 1 calc PR B 1 C73 C 0.1209(14) 0.5535(8) 0.2665(5) 0.094(5) Uani 0.414(16) 1 d PDU B 1 H73A H 0.1417 0.5940 0.2759 0.112 Uiso 0.414(16) 1 calc PR B 1 H73B H 0.0610 0.5499 0.2713 0.112 Uiso 0.414(16) 1 calc PR B 1 O14' O 0.1764(7) 0.5155(3) 0.2820(3) 0.0454(15) Uani 0.586(16) 1 d PDU B 2 C70' C 0.1851(6) 0.4682(4) 0.2476(4) 0.0454(19) Uani 0.586(16) 1 d PDU B 2 H70C H 0.1662 0.4300 0.2592 0.054 Uiso 0.586(16) 1 calc PR B 2 H70D H 0.2460 0.4644 0.2447 0.054 Uiso 0.586(16) 1 calc PR B 2 C71' C 0.1289(10) 0.4845(3) 0.1981(3) 0.082(3) Uani 0.586(16) 1 d PDU B 2 H71C H 0.1649 0.4922 0.1737 0.25(5) Uiso 0.586(16) 1 calc PR B 2 H71D H 0.0880 0.4522 0.1859 0.20(4) Uiso 0.586(16) 1 calc PR B 2 C72' C 0.0824(8) 0.5388(5) 0.2074(4) 0.124(4) Uani 0.586(16) 1 d PDU B 2 H72C H 0.0227 0.5291 0.2102 0.21(5) Uiso 0.586(16) 1 calc PR B 2 H72D H 0.0802 0.5676 0.1804 0.072(17) Uiso 0.586(16) 1 calc PR B 2 C73' C 0.1319(9) 0.5641(4) 0.2547(3) 0.081(3) Uani 0.586(16) 1 d PDU B 2 H73C H 0.1735 0.5942 0.2483 0.097 Uiso 0.586(16) 1 calc PR B 2 H73D H 0.0922 0.5830 0.2732 0.097 Uiso 0.586(16) 1 calc PR B 2 O12 O 0.2388(2) 0.43668(18) 0.37318(17) 0.0420(10) Uani 0.504(4) 1 d PDU B 1 C78 C 0.2117(7) 0.3930(5) 0.4058(5) 0.044(3) Uani 0.504(4) 1 d PDU B 1 H78A H 0.1665 0.3668 0.3872 0.053 Uiso 0.504(4) 1 calc PR B 1 H78B H 0.1886 0.4130 0.4318 0.053 Uiso 0.504(4) 1 calc PR B 1 C79 C 0.2923(8) 0.3572(6) 0.4278(8) 0.046(3) Uani 0.504(4) 1 d PDU B 1 H79A H 0.2983 0.3221 0.4077 0.055 Uiso 0.504(4) 1 calc PR B 1 H79B H 0.2915 0.3444 0.4616 0.055 Uiso 0.504(4) 1 calc PR B 1 C80 C 0.3646(4) 0.4028(3) 0.4269(2) 0.0526(18) Uani 0.504(4) 1 d PDU B 1 H80A H 0.3716 0.4299 0.4553 0.063 Uiso 0.504(4) 1 calc PR B 1 H80B H 0.4201 0.3828 0.4270 0.063 Uiso 0.504(4) 1 calc PR B 1 C81 C 0.3329(3) 0.4356(2) 0.3795(2) 0.0569(15) Uani 0.504(4) 1 d PDU B 1 H81A H 0.3565 0.4763 0.3814 0.068 Uiso 0.504(4) 1 calc PR B 1 H81B H 0.3503 0.4147 0.3519 0.068 Uiso 0.504(4) 1 calc PR B 1 O12' O 0.2393(2) 0.44224(16) 0.39970(16) 0.0302(8) Uani 0.496(4) 1 d PDU B 2 C78' C 0.2104(7) 0.3802(4) 0.3995(5) 0.034(2) Uani 0.496(4) 1 d PDU B 2 H78C H 0.1930 0.3654 0.3656 0.041 Uiso 0.496(4) 1 calc PR B 2 H78D H 0.1607 0.3767 0.4157 0.041 Uiso 0.496(4) 1 calc PR B 2 C79' C 0.2876(6) 0.3450(5) 0.4276(7) 0.0278(18) Uani 0.496(4) 1 d PDU B 2 H79C H 0.2855 0.3031 0.4171 0.033 Uiso 0.496(4) 1 calc PR B 2 H79D H 0.2911 0.3468 0.4634 0.033 Uiso 0.496(4) 1 calc PR B 2 C80' C 0.3638(4) 0.3790(2) 0.41239(19) 0.0264(11) Uani 0.504(4) 1 d PDU B 2 H80C H 0.4194 0.3706 0.4348 0.032 Uiso 0.496(4) 1 calc PR B 2 H80D H 0.3684 0.3698 0.3784 0.032 Uiso 0.496(4) 1 calc PR B 2 C81' C 0.33362(8) 0.44350(6) 0.41757(6) 0.0333(10) Uani 0.496(4) 1 d PDU B 2 H81C H 0.3482 0.4564 0.4521 0.040 Uiso 0.496(4) 1 calc PR B 2 H81D H 0.3611 0.4708 0.3977 0.040 Uiso 0.496(4) 1 calc PR B 2 O10 O 0.36134(8) 0.95810(6) 0.54960(6) 0.0459(9) Uani 0.581(3) 1 d PRDU D 1 C93 C 0.35311(8) 0.99582(6) 0.59062(6) 0.0538(12) Uani 0.581(3) 1 d PRDU D 1 H93A H 0.3736 0.9747 0.6219 0.065 Uiso 0.581(3) 1 d PR D 1 H93B H 0.2921 1.0070 0.5885 0.065 Uiso 0.581(3) 1 d PR D 1 C94 C 0.40768(8) 1.05089(6) 0.58817(6) 0.0573(15) Uani 0.581(3) 1 d PRDU D 1 H94A H 0.4383 1.0634 0.6211 0.069 Uiso 0.581(3) 1 calc PR D 1 H94B H 0.3722 1.0842 0.5721 0.069 Uiso 0.581(3) 1 calc PR D 1 C95 C 0.47111(8) 1.02873(6) 0.55690(6) 0.0654(14) Uani 0.581(3) 1 d PRDU D 1 H95A H 0.4923 1.0619 0.5394 0.078 Uiso 0.581(3) 1 calc PR D 1 H95B H 0.5209 1.0082 0.5773 0.078 Uiso 0.581(3) 1 calc PR D 1 C96 C 0.41643(8) 0.98620(6) 0.52137(6) 0.0708(16) Uani 0.581(3) 1 d PRDU D 1 H96A H 0.3820 1.0078 0.4932 0.085 Uiso 0.581(3) 1 calc PR D 1 H96B H 0.4530 0.9566 0.5091 0.085 Uiso 0.581(3) 1 calc PR D 1 O10' O 0.37510(8) 0.94437(6) 0.56720(6) 0.0425(12) Uani 0.419(3) 1 d PRDU D 2 C93' C 0.33415(8) 1.00397(6) 0.55781(6) 0.0499(16) Uani 0.419(3) 1 d PRDU D 2 H93C H 0.2951 1.0115 0.5806 0.060 Uiso 0.419(3) 1 calc PR D 2 H93D H 0.3005 1.0065 0.5239 0.060 Uiso 0.419(3) 1 calc PR D 2 C94' C 0.40882(8) 1.04962(6) 0.56607(6) 0.0491(18) Uani 0.419(3) 1 d PRDU D 2 H94C H 0.4274 1.0585 0.5351 0.059 Uiso 0.419(3) 1 calc PR D 2 H94D H 0.3914 1.0870 0.5799 0.059 Uiso 0.419(3) 1 calc PR D 2 C95' C 0.47831(8) 1.01967(6) 0.60129(6) 0.0488(15) Uani 0.419(3) 1 d PRDU D 2 H95C H 0.4719 1.0266 0.6353 0.059 Uiso 0.419(3) 1 calc PR D 2 H95D H 0.5356 1.0340 0.5977 0.059 Uiso 0.419(3) 1 calc PR D 2 C96' C 0.46668(8) 0.95364(6) 0.58782(6) 0.0458(15) Uani 0.419(3) 1 d PRDU D 2 H96C H 0.5017 0.9430 0.5636 0.055 Uiso 0.419(3) 1 calc PR D 2 H96D H 0.4852 0.9287 0.6172 0.055 Uiso 0.419(3) 1 calc PR D 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 0.0129(2) 0.0177(2) 0.0133(2) 0.00094(18) 0.00076(17) -0.00062(17) Al2 0.0130(2) 0.0194(2) 0.0141(2) 0.00094(18) 0.00131(18) 0.00040(18) C1 0.0224(8) 0.0192(8) 0.0119(8) -0.0010(6) 0.0034(6) -0.0027(6) C2 0.0240(9) 0.0227(8) 0.0186(9) 0.0003(7) 0.0030(7) -0.0038(7) C3 0.0316(10) 0.0255(9) 0.0249(10) -0.0037(7) 0.0078(8) -0.0109(7) C4 0.0428(11) 0.0192(9) 0.0321(11) 0.0025(8) 0.0117(9) -0.0079(8) C5 0.0364(10) 0.0211(9) 0.0272(10) 0.0061(7) 0.0058(8) 0.0045(7) C6 0.0246(9) 0.0213(8) 0.0174(8) 0.0010(7) 0.0048(7) -0.0011(7) C7 0.0305(10) 0.0318(11) 0.0496(13) 0.0172(9) -0.0052(9) 0.0067(8) C8 0.0198(8) 0.0277(9) 0.0216(9) 0.0007(7) 0.0020(7) -0.0026(7) C9 0.0189(8) 0.0215(8) 0.0116(7) 0.0001(6) 0.0044(6) -0.0025(6) C10 0.0209(8) 0.0226(8) 0.0168(8) 0.0011(6) 0.0041(6) -0.0031(6) C11 0.0336(10) 0.0216(9) 0.0276(10) 0.0033(7) 0.0082(8) -0.0001(7) C12 0.0410(11) 0.0215(9) 0.0341(11) -0.0018(8) 0.0105(9) -0.0120(8) C13 0.0261(9) 0.0330(10) 0.0288(10) -0.0033(8) 0.0042(8) -0.0125(8) C14 0.0315(10) 0.0263(9) 0.0282(10) 0.0055(8) -0.0046(8) 0.0063(8) C15 0.0174(8) 0.0164(7) 0.0182(8) 0.0019(6) -0.0006(6) -0.0019(6) C16 0.0197(8) 0.0273(9) 0.0199(9) 0.0038(7) 0.0018(7) 0.0019(7) C17 0.0186(9) 0.0345(10) 0.0313(10) 0.0089(8) 0.0008(7) 0.0063(7) C18 0.0221(9) 0.0401(11) 0.0256(10) 0.0123(8) -0.0061(7) 0.0036(8) C19 0.0249(9) 0.0382(10) 0.0159(9) 0.0060(7) -0.0013(7) -0.0018(8) C20 0.0149(8) 0.0242(8) 0.0180(8) 0.0019(7) -0.0014(6) 0.0006(6) C21 0.0213(8) 0.0190(8) 0.0162(8) 0.0016(6) 0.0024(6) 0.0043(6) C22 0.0243(9) 0.0262(9) 0.0250(9) -0.0025(7) 0.0069(7) 0.0003(7) C23 0.0344(10) 0.0328(10) 0.0272(10) -0.0005(8) 0.0136(8) 0.0047(8) C24 0.0469(12) 0.0293(10) 0.0217(9) -0.0083(8) 0.0104(8) 0.0027(8) C25 0.0400(11) 0.0251(9) 0.0282(10) -0.0070(8) 0.0072(8) -0.0054(8) C26 0.0266(9) 0.0229(8) 0.0203(9) -0.0016(7) 0.0075(7) 0.0000(7) C27 0.0158(8) 0.0273(9) 0.0229(9) 0.0027(7) 0.0028(6) 0.0014(7) C28 0.0226(9) 0.0314(10) 0.0264(10) 0.0031(8) 0.0067(7) -0.0005(7) C29 0.0176(8) 0.0181(8) 0.0155(8) 0.0017(6) 0.0006(6) 0.0031(6) C30 0.0203(8) 0.0282(9) 0.0185(8) -0.0011(7) 0.0020(7) -0.0029(7) C31 0.0240(9) 0.0377(10) 0.0182(9) -0.0001(8) 0.0070(7) 0.0009(8) C32 0.0309(10) 0.0361(10) 0.0174(9) -0.0076(8) 0.0036(7) 0.0042(8) C33 0.0253(9) 0.0275(9) 0.0237(9) -0.0065(7) 0.0001(7) -0.0017(7) C34 0.0193(8) 0.0221(8) 0.0196(8) -0.0017(7) 0.0035(6) 0.0003(6) C35 0.0169(8) 0.0175(8) 0.0162(8) 0.0005(6) -0.0012(6) -0.0039(6) C36 0.0168(8) 0.0244(8) 0.0160(8) -0.0003(6) -0.0010(6) -0.0018(6) C37 0.0257(9) 0.0336(10) 0.0139(8) 0.0030(7) -0.0017(7) -0.0013(7) C38 0.0252(9) 0.0334(10) 0.0207(9) 0.0086(7) -0.0054(7) 0.0020(7) C39 0.0184(8) 0.0308(9) 0.0280(10) 0.0043(8) -0.0007(7) 0.0056(7) C40 0.0213(8) 0.0308(9) 0.0182(9) 0.0029(7) 0.0017(7) 0.0034(7) C41 0.0315(10) 0.0551(13) 0.0170(9) 0.0047(9) 0.0065(8) 0.0113(9) C42 0.0431(12) 0.0445(13) 0.0440(13) 0.0007(10) 0.0096(10) -0.0004(10) C43 0.0601(16) 0.0624(17) 0.0551(16) -0.0091(13) -0.0126(13) 0.0109(13) C44 0.0618(16) 0.0472(14) 0.0613(17) -0.0084(12) 0.0179(13) -0.0132(12) C46 0.0689(17) 0.0425(13) 0.0455(14) 0.0087(11) 0.0111(12) 0.0023(12) C47 0.0281(10) 0.0346(10) 0.0397(12) -0.0152(9) 0.0096(8) -0.0146(8) C48 0.0416(11) 0.0272(10) 0.0300(10) -0.0078(8) 0.0110(9) -0.0148(8) C49 0.0289(9) 0.0386(10) 0.0164(9) -0.0028(8) 0.0055(7) 0.0009(8) C50 0.0280(10) 0.0453(12) 0.0297(11) 0.0047(9) 0.0079(8) 0.0079(8) C51 0.0179(8) 0.0325(9) 0.0185(9) 0.0005(7) 0.0027(7) -0.0030(7) C52 0.0389(12) 0.0455(12) 0.0358(12) 0.0018(10) 0.0083(9) 0.0167(9) C53 0.0375(12) 0.0703(16) 0.0327(12) 0.0010(11) 0.0096(9) 0.0087(11) C54 0.0305(11) 0.0665(16) 0.0442(13) 0.0254(12) 0.0063(9) -0.0022(10) C55 0.0402(12) 0.0390(12) 0.0628(16) 0.0164(11) 0.0104(11) 0.0134(10) C56 0.0363(11) 0.0323(10) 0.0299(11) -0.0042(8) -0.0009(8) -0.0053(8) C57 0.0333(11) 0.0351(11) 0.0341(11) 0.0021(9) 0.0024(8) -0.0009(8) C58 0.0350(11) 0.0443(12) 0.0309(11) 0.0015(9) 0.0034(9) -0.0005(9) C59 0.0378(11) 0.0508(13) 0.0285(11) -0.0113(10) 0.0015(9) -0.0060(9) C74 0.0339(11) 0.0263(10) 0.0383(12) -0.0014(8) 0.0026(9) 0.0013(8) C75 0.0313(10) 0.0448(12) 0.0310(11) -0.0028(9) 0.0017(8) 0.0000(9) C76 0.0331(11) 0.0373(11) 0.0340(11) -0.0002(9) 0.0003(8) -0.0029(8) C77 0.0435(13) 0.0337(11) 0.0561(15) -0.0078(10) 0.0063(11) -0.0024(9) C82 0.0784(19) 0.0652(17) 0.0452(15) -0.0106(13) 0.0252(14) -0.0237(14) C83 0.0412(13) 0.0692(17) 0.0378(13) -0.0122(12) 0.0060(10) -0.0022(11) C84 0.0614(16) 0.0541(15) 0.0461(14) 0.0004(12) 0.0090(12) -0.0220(12) C85 0.0493(14) 0.0706(17) 0.0364(13) -0.0006(12) 0.0139(11) -0.0188(12) C86 0.103(3) 0.089(2) 0.0381(15) 0.0019(15) 0.0043(15) 0.0483(19) C87 0.115(3) 0.0698(19) 0.0348(14) -0.0045(13) 0.0254(16) 0.0200(18) C88 0.082(2) 0.0495(15) 0.0429(14) 0.0037(12) -0.0035(13) 0.0119(13) C99 0.0734(19) 0.0663(18) 0.0628(18) -0.0112(15) 0.0024(15) 0.0307(15) O11 0.0315(7) 0.0343(7) 0.0462(9) 0.0053(6) 0.0133(6) -0.0072(6) C66 0.0352(11) 0.0384(11) 0.0452(13) 0.0016(10) 0.0171(9) -0.0073(9) C67 0.0379(13) 0.0701(17) 0.0549(16) -0.0048(13) 0.0127(11) -0.0164(12) C68 0.043(2) 0.049(2) 0.049(2) 0.0060(16) 0.0020(16) -0.0086(16) C69 0.0500(14) 0.0551(14) 0.0472(14) 0.0146(12) 0.0182(11) -0.0025(11) C68' 0.031(6) 0.052(7) 0.043(6) 0.006(5) -0.009(4) 0.000(4) O17 0.0295(7) 0.0523(9) 0.0382(8) 0.0006(7) 0.0006(6) -0.0081(6) C89 0.0343(11) 0.0459(13) 0.0507(14) 0.0077(11) 0.0064(10) -0.0026(9) C90 0.053(2) 0.080(3) 0.050(2) 0.025(2) 0.0202(17) 0.0115(18) C91 0.0561(17) 0.089(2) 0.0556(18) 0.0102(16) -0.0084(13) 0.0119(15) C92 0.0300(11) 0.0829(19) 0.0408(13) -0.0189(13) 0.0028(10) -0.0029(11) C90' 0.039(8) 0.040(8) 0.033(9) -0.002(6) 0.014(6) -0.001(6) Li1 0.0165(13) 0.0219(14) 0.0195(14) 0.0018(11) 0.0035(11) 0.0013(10) Li5 0.0189(13) 0.0247(14) 0.0176(14) 0.0019(11) 0.0001(11) -0.0004(11) Li4 0.0207(14) 0.0205(14) 0.0208(14) 0.0033(11) 0.0043(11) 0.0008(11) Li2 0.0191(14) 0.0226(14) 0.0190(14) 0.0021(11) 0.0021(11) 0.0015(11) Li7 0.045(2) 0.041(2) 0.042(2) -0.0110(16) 0.0149(17) -0.0131(16) Li8 0.0285(18) 0.0286(18) 0.089(3) 0.0022(19) 0.0072(19) 0.0006(14) Li6 0.0182(13) 0.0243(14) 0.0183(14) -0.0007(11) 0.0037(11) -0.0005(11) Li3 0.0205(14) 0.0243(14) 0.0178(14) -0.0004(11) 0.0025(11) 0.0000(11) N1 0.0152(6) 0.0176(6) 0.0139(7) -0.0010(5) 0.0008(5) -0.0001(5) N6 0.0138(6) 0.0216(7) 0.0134(7) 0.0019(5) -0.0007(5) 0.0001(5) N5 0.0166(6) 0.0193(7) 0.0159(7) -0.0004(5) 0.0022(5) 0.0010(5) N2 0.0152(6) 0.0194(7) 0.0122(6) 0.0005(5) -0.0008(5) -0.0011(5) N4 0.0146(6) 0.0184(6) 0.0147(7) 0.0017(5) 0.0024(5) -0.0007(5) N3 0.0168(7) 0.0174(6) 0.0165(7) 0.0024(5) 0.0025(5) -0.0005(5) O2 0.0190(6) 0.0356(7) 0.0131(6) 0.0021(5) 0.0014(4) 0.0036(5) O3 0.0215(6) 0.0225(6) 0.0286(7) 0.0091(5) -0.0004(5) 0.0029(5) O4 0.0212(6) 0.0251(6) 0.0248(6) -0.0080(5) 0.0061(5) -0.0075(5) O5 0.0326(7) 0.0222(6) 0.0290(7) -0.0078(5) 0.0126(5) -0.0091(5) O6 0.0204(6) 0.0368(7) 0.0135(6) -0.0010(5) 0.0013(5) 0.0042(5) O7 0.0184(6) 0.0210(6) 0.0261(7) 0.0070(5) 0.0004(5) 0.0012(5) O8 0.0326(7) 0.0421(8) 0.0289(7) -0.0086(6) 0.0036(6) -0.0067(6) O9 0.0418(8) 0.0357(8) 0.0350(8) 0.0009(6) 0.0102(6) 0.0124(6) O13 0.0260(7) 0.0320(8) 0.0659(11) -0.0112(7) 0.0040(7) -0.0027(6) O15 0.0642(11) 0.0594(10) 0.0385(9) -0.0069(8) 0.0212(8) -0.0260(8) O16 0.0703(13) 0.0984(16) 0.0484(11) 0.0057(11) 0.0028(9) 0.0302(11) O18 0.0491(9) 0.0511(10) 0.0485(10) 0.0091(8) 0.0104(8) -0.0048(7) O14 0.082(5) 0.054(5) 0.038(4) 0.002(3) 0.024(4) 0.024(4) C70 0.068(7) 0.037(3) 0.032(5) -0.003(4) 0.020(4) -0.002(4) C71 0.070(6) 0.056(4) 0.036(5) -0.014(3) 0.012(4) 0.002(4) C72 0.239(19) 0.098(9) 0.059(6) 0.027(6) 0.040(10) 0.106(11) C73 0.154(10) 0.091(9) 0.051(6) 0.031(5) 0.056(6) 0.048(7) O14' 0.064(3) 0.0241(19) 0.053(4) -0.004(2) 0.025(3) 0.0023(17) C70' 0.050(4) 0.043(3) 0.048(5) -0.011(4) 0.022(4) 0.002(2) C71' 0.143(9) 0.058(4) 0.045(3) -0.003(3) 0.018(5) 0.019(5) C72' 0.135(9) 0.142(8) 0.075(5) -0.051(5) -0.022(5) 0.090(6) C73' 0.161(7) 0.046(3) 0.045(5) 0.009(3) 0.043(4) 0.046(4) O12 0.0381(18) 0.041(2) 0.049(2) 0.014(2) 0.013(2) 0.0108(14) C78 0.040(4) 0.051(7) 0.041(4) 0.015(5) 0.007(3) 0.009(4) C79 0.060(5) 0.045(6) 0.031(4) 0.008(4) 0.006(4) 0.010(3) C80 0.039(3) 0.060(5) 0.056(4) 0.012(3) 0.001(3) 0.003(3) C81 0.041(3) 0.056(3) 0.078(4) 0.022(3) 0.022(3) 0.013(2) O12' 0.0236(14) 0.0222(16) 0.042(2) 0.0000(17) 0.0010(17) -0.0005(11) C78' 0.032(3) 0.020(3) 0.052(4) -0.006(3) 0.010(3) -0.002(2) C79' 0.027(3) 0.033(4) 0.026(4) 0.010(3) 0.012(3) 0.001(2) C80' 0.029(2) 0.025(3) 0.024(2) -0.0012(18) 0.0029(18) 0.003(2) C81' 0.024(2) 0.026(2) 0.047(3) 0.005(2) 0.0014(19) 0.0016(16) O10 0.061(2) 0.0299(16) 0.0474(18) -0.0057(14) 0.0127(15) -0.0201(14) C93 0.059(3) 0.044(2) 0.053(3) -0.012(2) -0.003(2) -0.008(2) C94 0.071(3) 0.034(2) 0.054(3) -0.0034(19) -0.018(2) -0.004(2) C95 0.063(3) 0.058(3) 0.065(3) 0.011(2) -0.010(2) -0.031(2) C96 0.075(3) 0.079(3) 0.061(3) -0.013(3) 0.021(2) -0.048(3) O10' 0.030(2) 0.0289(19) 0.060(3) 0.0070(19) -0.0104(18) 0.0013(15) C93' 0.032(3) 0.040(3) 0.067(4) -0.001(3) -0.015(3) 0.007(2) C94' 0.048(4) 0.038(3) 0.061(5) -0.001(3) 0.011(3) 0.003(3) C95' 0.027(3) 0.045(3) 0.070(4) -0.002(3) 0.002(3) -0.007(2) C96' 0.024(2) 0.038(3) 0.069(4) 0.008(3) -0.005(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 N3 1.8819(14) . ? Al1 N1 1.8855(14) . ? Al1 N2 1.8874(14) . ? Al1 C51 2.0103(17) . ? Al1 Li1 2.619(3) . ? Al1 Li3 2.620(3) . ? Al1 Li2 2.662(3) . ? Al2 N5 1.8781(14) . ? Al2 N4 1.8783(14) . ? Al2 N6 1.8870(14) . ? Al2 C27 2.0039(17) . ? Al2 Li5 2.605(3) . ? Al2 Li6 2.638(3) . ? Al2 Li4 2.645(3) . ? C1 N3 1.354(2) . ? C1 C2 1.417(2) . ? C1 C6 1.428(2) . ? C1 Li4 2.745(3) . ? C2 C3 1.388(2) . ? C3 C4 1.373(3) . ? C4 C5 1.389(3) . ? C5 C6 1.373(2) . ? C6 O3 1.399(2) . ? C6 Li4 2.764(3) . ? C7 O3 1.425(2) . ? C8 C13 1.384(2) . ? C8 C9 1.410(2) . ? C9 N4 1.358(2) . ? C9 C10 1.428(2) . ? C9 Li6 2.596(3) . ? C9 Li1 2.671(3) . ? C10 C11 1.371(2) . ? C10 O7 1.3959(19) . ? C10 Li1 2.688(3) . ? C11 C12 1.392(3) . ? C12 C13 1.376(3) . ? C14 O7 1.428(2) . ? C15 N6 1.356(2) . ? C15 C16 1.410(2) . ? C15 C20 1.440(2) . ? C15 Li2 2.768(3) . ? C16 C17 1.393(2) . ? C17 C18 1.374(3) . ? C18 C19 1.391(3) . ? C19 C20 1.376(2) . ? C20 O2 1.3892(19) . ? C20 Li2 2.766(3) . ? C21 N5 1.359(2) . ? C21 C22 1.420(2) . ? C21 C26 1.429(2) . ? C21 Li3 2.726(3) . ? C21 Li5 2.780(3) . ? C22 C23 1.385(2) . ? C23 C24 1.374(3) . ? C24 C25 1.389(3) . ? C25 C26 1.374(2) . ? C26 O5 1.399(2) . ? C26 Li3 2.722(3) . ? C27 C28 1.536(2) . ? C29 N1 1.361(2) . ? C29 C30 1.419(2) . ? C29 C34 1.435(2) . ? C29 Li2 2.625(3) . ? C29 Li6 2.744(3) . ? C30 C31 1.390(2) . ? C31 C32 1.377(3) . ? C32 C33 1.395(3) . ? C33 C34 1.374(2) . ? C34 O4 1.396(2) . ? C34 Li6 2.748(3) . ? C35 N2 1.357(2) . ? C35 C40 1.410(2) . ? C35 C36 1.438(2) . ? C35 Li1 2.684(3) . ? C35 Li5 2.702(3) . ? C36 C37 1.377(2) . ? C36 O6 1.3939(19) . ? C36 Li5 2.695(3) . ? C37 C38 1.392(2) . ? C38 C39 1.382(3) . ? C39 C40 1.386(2) . ? C41 O2 1.423(2) . ? C42 O18 1.422(3) . ? C42 C46 1.492(3) . ? C43 C44 1.498(4) . ? C43 C46 1.510(3) . ? C44 O18 1.409(3) . ? C47 O4 1.420(2) . ? C48 O5 1.420(2) . ? C49 O6 1.431(2) . ? C50 C51 1.516(2) . ? C52 O9 1.436(2) . ? C52 C53 1.507(3) . ? C53 C54 1.500(3) . ? C54 C55 1.500(3) . ? C55 O9 1.439(2) . ? C56 O8 1.448(2) . ? C56 C57 1.508(3) . ? C57 C58 1.523(3) . ? C58 C59 1.505(3) . ? C59 O8 1.448(2) . ? C74 O13 1.437(2) . ? C74 C75 1.508(3) . ? C75 C76 1.521(3) . ? C76 C77 1.486(3) . ? C77 O13 1.446(2) . ? C82 O15 1.400(3) . ? C82 C83 1.487(3) . ? C83 C84 1.502(3) . ? C84 C85 1.488(3) . ? C85 O15 1.415(3) . ? C86 O16 1.404(3) . ? C86 C87 1.496(4) . ? C87 C99 1.490(3) . ? C88 O16 1.431(3) . ? C88 C99 1.495(3) . ? O11 C66 1.4391 . ? O11 C69 1.441(2) . ? O11 Li8 1.882(4) . ? C66 C67 1.491(3) . ? C67 C68 1.478(3) . ? C67 C68' 1.497(9) . ? C68 C69 1.5578 . ? C69 C68' 1.400(9) . ? O17 C89 1.439(3) . ? O17 C92 1.449(3) . ? O17 Li7 1.935(4) . ? C89 C90 1.494(4) . ? C89 C90' 1.514(11) . ? C90 C91 1.467(4) . ? C91 C92 1.481(4) . ? C91 C90' 1.505(11) . ? Li1 O7 1.977(3) . ? Li1 N1 2.048(3) . ? Li1 N2 2.054(3) . ? Li1 N4 2.095(3) . ? Li1 Li5 2.390(4) . ? Li1 Li6 2.395(4) . ? Li1 Li3 3.492(4) . ? Li1 Li2 3.521(4) . ? Li5 O6 1.942(3) . ? Li5 N4 2.019(3) . ? Li5 N5 2.059(3) . ? Li5 N2 2.109(3) . ? Li5 Li3 2.385(4) . ? Li5 Li4 3.514(4) . ? Li5 Li6 3.514(4) . ? Li4 O3 1.980(3) . ? Li4 N6 2.050(3) . ? Li4 N5 2.054(3) . ? Li4 N3 2.117(3) . ? Li4 Li2 2.340(4) . ? Li4 Li3 2.372(4) . ? Li4 Li6 3.485(4) . ? Li2 O2 1.938(3) . ? Li2 N3 2.035(3) . ? Li2 N1 2.092(3) . ? Li2 N6 2.112(3) . ? Li2 Li6 2.370(4) . ? Li2 Li3 3.473(4) . ? Li7 O8 1.909(4) . ? Li7 O9 1.909(4) . ? Li7 O10' 1.918(4) . ? Li7 O10 1.959(4) . ? Li8 O14 1.682(12) . ? Li8 O12 1.881(5) . ? Li8 O13 1.893(4) . ? Li8 O12' 2.004(5) . ? Li8 O14' 2.079(10) . ? Li8 C73 2.659(15) . ? Li6 O4 1.941(3) . ? Li6 N6 2.039(3) . ? Li6 N4 2.074(3) . ? Li6 N1 2.115(3) . ? Li3 O5 1.957(3) . ? Li3 N2 2.036(3) . ? Li3 N3 2.037(3) . ? Li3 N5 2.108(3) . ? O14 C70 1.419(10) . ? O14 C73 1.428(11) . ? C70 C71 1.515(9) . ? C71 C72 1.461(11) . ? C72 C73 1.430(12) . ? O14' C73' 1.408(7) . ? O14' C70' 1.433(7) . ? C70' C71' 1.499(7) . ? C71' C72' 1.453(9) . ? C72' C73' 1.476(10) . ? O12 C78 1.436(9) . ? O12 C81 1.439(6) . ? C78 C79 1.500(10) . ? C79 C80 1.514(10) . ? C80 C81 1.481(7) . ? O12' C78' 1.444(9) . ? O12' C81' 1.448(4) . ? C78' C79' 1.504(10) . ? C79' C80' 1.531(8) . ? C80' C81' 1.518(4) . ? O10 C96 1.4106 . ? O10 C93 1.4264 . ? C93 C94 1.4943 . ? C94 C95 1.5141 . ? C95 C96 1.4887 . ? O10' C96' 1.4346 . ? O10' C93' 1.4640 . ? C93' C94' 1.5204 . ? C94' C95' 1.4524 . ? C95' C96' 1.5087 . ? 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 N3 Al1 N1 100.67(6) . . ? N3 Al1 N2 100.72(6) . . ? N1 Al1 N2 101.59(6) . . ? N3 Al1 C51 113.86(7) . . ? N1 Al1 C51 119.04(7) . . ? N2 Al1 C51 118.01(7) . . ? N3 Al1 Li1 113.20(7) . . ? N1 Al1 Li1 50.97(7) . . ? N2 Al1 Li1 51.16(7) . . ? C51 Al1 Li1 132.93(8) . . ? N3 Al1 Li3 50.61(7) . . ? N1 Al1 Li3 113.19(8) . . ? N2 Al1 Li3 50.56(7) . . ? C51 Al1 Li3 127.67(8) . . ? Li1 Al1 Li3 83.59(9) . . ? N3 Al1 Li2 49.64(7) . . ? N1 Al1 Li2 51.39(7) . . ? N2 Al1 Li2 112.62(8) . . ? C51 Al1 Li2 129.15(8) . . ? Li1 Al1 Li2 83.64(9) . . ? Li3 Al1 Li2 82.21(9) . . ? N5 Al2 N4 101.42(6) . . ? N5 Al2 N6 100.73(6) . . ? N4 Al2 N6 101.18(6) . . ? N5 Al2 C27 115.85(7) . . ? N4 Al2 C27 117.14(7) . . ? N6 Al2 C27 117.74(7) . . ? N5 Al2 Li5 51.63(8) . . ? N4 Al2 Li5 50.41(7) . . ? N6 Al2 Li5 114.05(8) . . ? C27 Al2 Li5 128.20(8) . . ? N5 Al2 Li6 113.38(7) . . ? N4 Al2 Li6 51.39(7) . . ? N6 Al2 Li6 50.27(7) . . ? C27 Al2 Li6 130.77(8) . . ? Li5 Al2 Li6 84.18(9) . . ? N5 Al2 Li4 50.61(8) . . ? N4 Al2 Li4 112.74(7) . . ? N6 Al2 Li4 50.46(8) . . ? C27 Al2 Li4 130.11(8) . . ? Li5 Al2 Li4 84.01(9) . . ? Li6 Al2 Li4 82.55(9) . . ? N3 C1 C2 126.16(15) . . ? N3 C1 C6 120.97(14) . . ? C2 C1 C6 112.87(14) . . ? N3 C1 Li4 48.88(9) . . ? C2 C1 Li4 159.11(13) . . ? C6 C1 Li4 75.71(11) . . ? C3 C2 C1 123.16(16) . . ? C4 C3 C2 121.28(17) . . ? C3 C4 C5 118.15(16) . . ? C6 C5 C4 120.60(17) . . ? C5 C6 O3 122.40(15) . . ? C5 C6 C1 123.91(16) . . ? O3 C6 C1 113.68(14) . . ? C5 C6 Li4 155.69(14) . . ? O3 C6 Li4 42.79(9) . . ? C1 C6 Li4 74.24(11) . . ? C13 C8 C9 123.53(16) . . ? N4 C9 C8 126.01(15) . . ? N4 C9 C10 120.95(14) . . ? C8 C9 C10 113.00(15) . . ? N4 C9 Li6 52.62(10) . . ? C8 C9 Li6 102.73(12) . . ? C10 C9 Li6 115.34(12) . . ? N4 C9 Li1 50.75(9) . . ? C8 C9 Li1 154.99(13) . . ? C10 C9 Li1 75.20(11) . . ? Li6 C9 Li1 54.08(9) . . ? C11 C10 O7 122.78(15) . . ? C11 C10 C9 123.87(16) . . ? O7 C10 C9 113.28(14) . . ? C11 C10 Li1 150.60(14) . . ? O7 C10 Li1 45.44(9) . . ? C9 C10 Li1 73.89(11) . . ? C10 C11 C12 120.33(17) . . ? C13 C12 C11 118.37(16) . . ? C12 C13 C8 120.88(17) . . ? N6 C15 C16 126.10(15) . . ? N6 C15 C20 120.84(14) . . ? C16 C15 C20 113.03(14) . . ? N6 C15 Li2 47.83(10) . . ? C16 C15 Li2 163.59(13) . . ? C20 C15 Li2 74.83(11) . . ? C17 C16 C15 123.17(16) . . ? C18 C17 C16 121.20(17) . . ? C17 C18 C19 118.64(16) . . ? C20 C19 C18 120.16(17) . . ? C19 C20 O2 122.60(15) . . ? C19 C20 C15 123.79(15) . . ? O2 C20 C15 113.60(13) . . ? C19 C20 Li2 157.14(14) . . ? O2 C20 Li2 40.72(9) . . ? C15 C20 Li2 75.00(11) . . ? N5 C21 C22 126.85(15) . . ? N5 C21 C26 120.80(15) . . ? C22 C21 C26 112.34(15) . . ? N5 C21 Li3 49.28(10) . . ? C22 C21 Li3 160.86(13) . . ? C26 C21 Li3 74.65(11) . . ? N5 C21 Li5 45.09(9) . . ? C22 C21 Li5 111.16(12) . . ? C26 C21 Li5 114.69(12) . . ? Li3 C21 Li5 51.34(9) . . ? C23 C22 C21 123.34(17) . . ? C24 C23 C22 121.56(17) . . ? C23 C24 C25 117.82(17) . . ? C26 C25 C24 120.58(17) . . ? C25 C26 O5 122.55(16) . . ? C25 C26 C21 124.22(16) . . ? O5 C26 C21 113.19(14) . . ? C25 C26 Li3 151.54(15) . . ? O5 C26 Li3 43.34(9) . . ? C21 C26 Li3 74.95(11) . . ? C28 C27 Al2 118.80(12) . . ? N1 C29 C30 126.22(15) . . ? N1 C29 C34 121.31(14) . . ? C30 C29 C34 112.44(14) . . ? N1 C29 Li2 52.33(10) . . ? C30 C29 Li2 109.22(12) . . ? C34 C29 Li2 108.96(12) . . ? N1 C29 Li6 48.89(9) . . ? C30 C29 Li6 161.14(13) . . ? C34 C29 Li6 75.01(11) . . ? Li2 C29 Li6 52.33(9) . . ? C31 C30 C29 123.87(16) . . ? C32 C31 C30 120.81(16) . . ? C31 C32 C33 118.27(16) . . ? C34 C33 C32 120.58(16) . . ? C33 C34 O4 122.71(15) . . ? C33 C34 C29 124.00(15) . . ? O4 C34 C29 113.29(14) . . ? C33 C34 Li6 155.84(13) . . ? O4 C34 Li6 41.63(9) . . ? C29 C34 Li6 74.70(11) . . ? N2 C35 C40 126.24(15) . . ? N2 C35 C36 121.15(14) . . ? C40 C35 C36 112.61(14) . . ? N2 C35 Li1 48.52(9) . . ? C40 C35 Li1 108.80(12) . . ? C36 C35 Li1 113.72(12) . . ? N2 C35 Li5 50.21(10) . . ? C40 C35 Li5 160.02(13) . . ? C36 C35 Li5 74.29(11) . . ? Li1 C35 Li5 52.69(9) . . ? C37 C36 O6 122.11(15) . . ? C37 C36 C35 124.02(15) . . ? O6 C36 C35 113.84(14) . . ? C37 C36 Li5 152.81(14) . . ? O6 C36 Li5 43.64(9) . . ? C35 C36 Li5 74.80(11) . . ? C36 C37 C38 120.28(16) . . ? C39 C38 C37 118.22(16) . . ? C38 C39 C40 121.07(16) . . ? C39 C40 C35 123.77(16) . . ? O18 C42 C46 106.67(19) . . ? C44 C43 C46 101.5(2) . . ? O18 C44 C43 108.1(2) . . ? C42 C46 C43 102.0(2) . . ? C50 C51 Al1 124.25(13) . . ? O9 C52 C53 104.90(17) . . ? C54 C53 C52 101.37(17) . . ? C55 C54 C53 102.34(18) . . ? O9 C55 C54 106.78(17) . . ? O8 C56 C57 105.10(16) . . ? C56 C57 C58 102.12(16) . . ? C59 C58 C57 101.22(17) . . ? O8 C59 C58 105.69(16) . . ? O13 C74 C75 104.90(15) . . ? C74 C75 C76 102.19(16) . . ? C77 C76 C75 101.07(17) . . ? O13 C77 C76 105.91(17) . . ? O15 C82 C83 107.24(19) . . ? C82 C83 C84 102.7(2) . . ? C85 C84 C83 104.72(19) . . ? O15 C85 C84 107.74(19) . . ? O16 C86 C87 105.6(2) . . ? C99 C87 C86 100.7(2) . . ? O16 C88 C99 106.44(19) . . ? C87 C99 C88 103.99(17) . . ? C66 O11 C69 109.59(9) . . ? C66 O11 Li8 123.57(14) . . ? C69 O11 Li8 120.31(17) . . ? O11 C66 C67 106.42(10) . . ? C68 C67 C66 106.53(17) . . ? C68 C67 C68' 32.8(4) . . ? C66 C67 C68' 104.0(4) . . ? C67 C68 C69 101.23(12) . . ? C68' C69 O11 106.3(4) . . ? C68' C69 C68 32.4(5) . . ? O11 C69 C68 105.53(9) . . ? C69 C68' C67 108.2(7) . . ? C89 O17 C92 108.29(17) . . ? C89 O17 Li7 119.15(16) . . ? C92 O17 Li7 131.58(18) . . ? O17 C89 C90 103.8(2) . . ? O17 C89 C90' 111.0(5) . . ? C90 C89 C90' 31.8(7) . . ? C91 C90 C89 103.7(2) . . ? C90 C91 C92 103.6(3) . . ? C90 C91 C90' 32.2(7) . . ? C92 C91 C90' 110.3(5) . . ? O17 C92 C91 106.8(2) . . ? C91 C90' C89 100.9(7) . . ? O7 Li1 N1 145.57(16) . . ? O7 Li1 N2 118.01(14) . . ? N1 Li1 N2 90.90(12) . . ? O7 Li1 N4 82.30(11) . . ? N1 Li1 N4 108.29(13) . . ? N2 Li1 N4 106.68(13) . . ? O7 Li1 Li5 93.13(13) . . ? N1 Li1 Li5 119.71(14) . . ? N2 Li1 Li5 56.05(10) . . ? N4 Li1 Li5 53.02(10) . . ? O7 Li1 Li6 115.54(14) . . ? N1 Li1 Li6 56.19(10) . . ? N2 Li1 Li6 118.85(14) . . ? N4 Li1 Li6 54.53(10) . . ? Li5 Li1 Li6 94.49(13) . . ? O7 Li1 Al1 153.26(14) . . ? N1 Li1 Al1 45.66(7) . . ? N2 Li1 Al1 45.69(7) . . ? N4 Li1 Al1 120.43(12) . . ? Li5 Li1 Al1 90.86(11) . . ? Li6 Li1 Al1 90.44(11) . . ? O7 Li1 C9 58.75(8) . . ? N1 Li1 C9 115.94(13) . . ? N2 Li1 C9 132.56(13) . . ? N4 Li1 C9 30.13(6) . . ? Li5 Li1 C9 76.52(11) . . ? Li6 Li1 C9 61.36(10) . . ? Al1 Li1 C9 147.40(12) . . ? O7 Li1 C35 90.37(11) . . ? N1 Li1 C35 112.21(12) . . ? N2 Li1 C35 29.66(6) . . ? N4 Li1 C35 115.84(12) . . ? Li5 Li1 C35 64.04(10) . . ? Li6 Li1 C35 147.98(14) . . ? Al1 Li1 C35 67.79(7) . . ? C9 Li1 C35 128.33(12) . . ? O7 Li1 C10 30.21(6) . . ? N1 Li1 C10 129.16(13) . . ? N2 Li1 C10 139.41(14) . . ? N4 Li1 C10 59.39(8) . . ? Li5 Li1 C10 92.67(12) . . ? Li6 Li1 C10 85.50(11) . . ? Al1 Li1 C10 174.82(13) . . ? C9 Li1 C10 30.91(6) . . ? C35 Li1 C10 117.23(11) . . ? O7 Li1 Li3 132.76(13) . . ? N1 Li1 Li3 81.66(10) . . ? N2 Li1 Li3 31.23(7) . . ? N4 Li1 Li3 81.37(10) . . ? Li5 Li1 Li3 42.96(9) . . ? Li6 Li1 Li3 89.36(11) . . ? Al1 Li1 Li3 48.22(7) . . ? C9 Li1 Li3 111.16(10) . . ? C35 Li1 Li3 58.66(8) . . ? C10 Li1 Li3 134.77(11) . . ? O7 Li1 Li2 157.62(13) . . ? N1 Li1 Li2 32.11(7) . . ? N2 Li1 Li2 81.63(10) . . ? N4 Li1 Li2 81.60(10) . . ? Li5 Li1 Li2 89.52(11) . . ? Li6 Li1 Li2 42.08(9) . . ? Al1 Li1 Li2 48.70(7) . . ? C9 Li1 Li2 100.53(10) . . ? C35 Li1 Li2 110.66(10) . . ? C10 Li1 Li2 127.50(11) . . ? Li3 Li1 Li2 59.37(8) . . ? O6 Li5 N4 145.72(16) . . ? O6 Li5 N5 117.21(15) . . ? N4 Li5 N5 90.93(12) . . ? O6 Li5 N2 83.71(11) . . ? N4 Li5 N2 107.43(14) . . ? N5 Li5 N2 107.28(13) . . ? O6 Li5 Li3 94.27(13) . . ? N4 Li5 Li3 118.65(15) . . ? N5 Li5 Li3 56.05(10) . . ? N2 Li5 Li3 53.43(10) . . ? O6 Li5 Li1 116.54(14) . . ? N4 Li5 Li1 55.96(10) . . ? N5 Li5 Li1 119.15(14) . . ? N2 Li5 Li1 53.89(10) . . ? Li3 Li5 Li1 93.96(14) . . ? O6 Li5 Al2 151.77(14) . . ? N4 Li5 Al2 45.79(7) . . ? N5 Li5 Al2 45.65(7) . . ? N2 Li5 Al2 120.64(12) . . ? Li3 Li5 Al2 90.47(11) . . ? Li1 Li5 Al2 90.80(11) . . ? O6 Li5 C36 29.70(6) . . ? N4 Li5 C36 131.66(14) . . ? N5 Li5 C36 136.90(14) . . ? N2 Li5 C36 59.41(8) . . ? Li3 Li5 C36 91.40(12) . . ? Li1 Li5 C36 87.33(11) . . ? Al2 Li5 C36 177.44(13) . . ? O6 Li5 C35 58.78(9) . . ? N4 Li5 C35 117.96(13) . . ? N5 Li5 C35 130.89(13) . . ? N2 Li5 C35 29.62(6) . . ? Li3 Li5 C35 74.97(11) . . ? Li1 Li5 C35 63.27(10) . . ? Al2 Li5 C35 148.56(12) . . ? C36 Li5 C35 30.91(6) . . ? O6 Li5 C21 90.84(11) . . ? N4 Li5 C21 111.60(12) . . ? N5 Li5 C21 27.87(6) . . ? N2 Li5 C21 115.56(12) . . ? Li3 Li5 C21 63.17(10) . . ? Li1 Li5 C21 146.37(14) . . ? Al2 Li5 C21 66.65(7) . . ? C36 Li5 C21 115.79(11) . . ? C35 Li5 C21 125.99(11) . . ? O6 Li5 Li4 132.55(13) . . ? N4 Li5 Li4 81.66(10) . . ? N5 Li5 Li4 31.28(7) . . ? N2 Li5 Li4 81.65(10) . . ? Li3 Li5 Li4 42.25(9) . . ? Li1 Li5 Li4 89.66(11) . . ? Al2 Li5 Li4 48.48(7) . . ? C36 Li5 Li4 133.20(11) . . ? C35 Li5 Li4 110.29(10) . . ? C21 Li5 Li4 56.75(8) . . ? O6 Li5 Li6 159.33(14) . . ? N4 Li5 Li6 31.32(7) . . ? N5 Li5 Li6 81.37(10) . . ? N2 Li5 Li6 81.89(10) . . ? Li3 Li5 Li6 88.99(11) . . ? Li1 Li5 Li6 42.81(9) . . ? Al2 Li5 Li6 48.31(7) . . ? C36 Li5 Li6 129.98(11) . . ? C35 Li5 Li6 102.76(10) . . ? C21 Li5 Li6 108.74(10) . . ? Li4 Li5 Li6 59.46(8) . . ? O3 Li4 N6 112.28(14) . . ? O3 Li4 N5 152.25(16) . . ? N6 Li4 N5 89.89(12) . . ? O3 Li4 N3 82.00(11) . . ? N6 Li4 N3 108.23(13) . . ? N5 Li4 N3 107.54(13) . . ? O3 Li4 Li2 86.97(13) . . ? N6 Li4 Li2 57.05(10) . . ? N5 Li4 Li2 119.98(14) . . ? N3 Li4 Li2 54.05(10) . . ? O3 Li4 Li3 119.45(15) . . ? N6 Li4 Li3 118.97(14) . . ? N5 Li4 Li3 56.33(10) . . ? N3 Li4 Li3 53.60(10) . . ? Li2 Li4 Li3 94.95(14) . . ? O3 Li4 Al2 150.77(14) . . ? N6 Li4 Al2 45.22(7) . . ? N5 Li4 Al2 44.96(7) . . ? N3 Li4 Al2 119.73(12) . . ? Li2 Li4 Al2 91.00(11) . . ? Li3 Li4 Al2 89.78(11) . . ? O3 Li4 C1 57.42(8) . . ? N6 Li4 C1 128.70(13) . . ? N5 Li4 C1 121.42(13) . . ? N3 Li4 C1 28.80(6) . . ? Li2 Li4 C1 71.81(10) . . ? Li3 Li4 C1 65.97(10) . . ? Al2 Li4 C1 148.05(12) . . ? O3 Li4 C6 28.68(6) . . ? N6 Li4 C6 130.79(13) . . ? N5 Li4 C6 138.52(14) . . ? N3 Li4 C6 57.67(8) . . ? Li2 Li4 C6 84.38(11) . . ? Li3 Li4 C6 91.14(12) . . ? Al2 Li4 C6 175.35(12) . . ? C1 Li4 C6 30.05(6) . . ? O3 Li4 Li6 125.44(13) . . ? N6 Li4 Li6 31.43(7) . . ? N5 Li4 Li6 82.18(10) . . ? N3 Li4 Li6 81.58(10) . . ? Li2 Li4 Li6 42.61(9) . . ? Li3 Li4 Li6 89.89(11) . . ? Al2 Li4 Li6 48.63(6) . . ? C1 Li4 Li6 108.08(10) . . ? C6 Li4 Li6 126.81(11) . . ? O3 Li4 Li5 161.52(13) . . ? N6 Li4 Li5 81.23(10) . . ? N5 Li4 Li5 31.36(7) . . ? N3 Li4 Li5 81.71(10) . . ? Li2 Li4 Li5 90.52(11) . . ? Li3 Li4 Li5 42.53(9) . . ? Al2 Li4 Li5 47.50(6) . . ? C1 Li4 Li5 104.45(10) . . ? C6 Li4 Li5 132.83(11) . . ? Li6 Li4 Li5 60.28(8) . . ? O2 Li2 N3 144.43(16) . . ? O2 Li2 N1 119.56(15) . . ? N3 Li2 N1 89.28(12) . . ? O2 Li2 N6 83.28(11) . . ? N3 Li2 N6 109.01(14) . . ? N1 Li2 N6 107.44(13) . . ? O2 Li2 Li4 114.52(14) . . ? N3 Li2 Li4 57.36(10) . . ? N1 Li2 Li4 119.68(15) . . ? N6 Li2 Li4 54.55(10) . . ? O2 Li2 Li6 95.20(13) . . ? N3 Li2 Li6 119.23(15) . . ? N1 Li2 Li6 56.17(10) . . ? N6 Li2 Li6 53.74(10) . . ? Li4 Li2 Li6 95.45(14) . . ? O2 Li2 C29 91.01(12) . . ? N3 Li2 C29 109.89(12) . . ? N1 Li2 C29 30.99(6) . . ? N6 Li2 C29 118.83(13) . . ? Li4 Li2 C29 150.54(14) . . ? Li6 Li2 C29 66.43(10) . . ? O2 Li2 Al1 153.23(14) . . ? N3 Li2 Al1 44.81(7) . . ? N1 Li2 Al1 44.77(6) . . ? N6 Li2 Al1 120.16(12) . . ? Li4 Li2 Al1 91.01(12) . . ? Li6 Li2 Al1 89.96(11) . . ? C29 Li2 Al1 67.07(7) . . ? O2 Li2 C20 27.89(6) . . ? N3 Li2 C20 136.06(13) . . ? N1 Li2 C20 134.03(13) . . ? N6 Li2 C20 57.99(8) . . ? Li4 Li2 C20 88.52(11) . . ? Li6 Li2 C20 88.03(11) . . ? C29 Li2 C20 112.65(11) . . ? Al1 Li2 C20 177.88(12) . . ? O2 Li2 C15 57.21(9) . . ? N3 Li2 C15 122.46(13) . . ? N1 Li2 C15 127.99(13) . . ? N6 Li2 C15 28.43(6) . . ? Li4 Li2 C15 65.72(10) . . ? Li6 Li2 C15 72.00(10) . . ? C29 Li2 C15 124.20(11) . . ? Al1 Li2 C15 148.13(12) . . ? C20 Li2 C15 30.17(6) . . ? O2 Li2 Li3 157.31(14) . . ? N3 Li2 Li3 31.47(8) . . ? N1 Li2 Li3 81.58(10) . . ? N6 Li2 Li3 82.25(10) . . ? Li4 Li2 Li3 42.89(9) . . ? Li6 Li2 Li3 90.22(11) . . ? C29 Li2 Li3 111.29(10) . . ? Al1 Li2 Li3 48.37(7) . . ? C20 Li2 Li3 130.94(11) . . ? C15 Li2 Li3 104.23(10) . . ? O2 Li2 Li1 134.54(13) . . ? N3 Li2 Li1 80.94(10) . . ? N1 Li2 Li1 31.35(7) . . ? N6 Li2 Li1 81.65(10) . . ? Li4 Li2 Li1 90.30(11) . . ? Li6 Li2 Li1 42.64(9) . . ? C29 Li2 Li1 60.50(8) . . ? Al1 Li2 Li1 47.66(6) . . ? C20 Li2 Li1 130.27(11) . . ? C15 Li2 Li1 108.16(10) . . ? Li3 Li2 Li1 59.89(8) . . ? O8 Li7 O9 111.3(2) . . ? O8 Li7 O10' 107.92(18) . . ? O9 Li7 O10' 120.2(2) . . ? O8 Li7 O17 104.71(18) . . ? O9 Li7 O17 106.50(18) . . ? O10' Li7 O17 104.90(19) . . ? O8 Li7 O10 107.89(18) . . ? O9 Li7 O10 106.19(19) . . ? O10' Li7 O10 16.9 . . ? O17 Li7 O10 120.2(2) . . ? O14 Li8 O12 97.3(5) . . ? O14 Li8 O11 109.6(6) . . ? O12 Li8 O11 112.4(2) . . ? O14 Li8 O13 107.6(6) . . ? O12 Li8 O13 114.7(2) . . ? O11 Li8 O13 113.8(2) . . ? O14 Li8 O12' 118.7(5) . . ? O12 Li8 O12' 21.50(12) . . ? O11 Li8 O12' 100.8(2) . . ? O13 Li8 O12' 106.5(2) . . ? O14 Li8 O14' 3.4(6) . . ? O12 Li8 O14' 100.0(3) . . ? O11 Li8 O14' 106.5(3) . . ? O13 Li8 O14' 108.0(3) . . ? O12' Li8 O14' 121.3(3) . . ? O14 Li8 C73 28.5(4) . . ? O12 Li8 C73 125.2(4) . . ? O11 Li8 C73 99.6(5) . . ? O13 Li8 C73 88.6(5) . . ? O12' Li8 C73 146.7(4) . . ? O14' Li8 C73 26.3(5) . . ? O4 Li6 N6 135.71(16) . . ? O4 Li6 N4 128.03(15) . . ? N6 Li6 N4 90.04(12) . . ? O4 Li6 N1 83.23(11) . . ? N6 Li6 N1 109.35(13) . . ? N4 Li6 N1 106.56(13) . . ? O4 Li6 Li2 108.82(14) . . ? N6 Li6 Li2 56.65(10) . . ? N4 Li6 Li2 118.66(15) . . ? N1 Li6 Li2 55.26(10) . . ? O4 Li6 Li1 102.38(14) . . ? N6 Li6 Li1 119.48(14) . . ? N4 Li6 Li1 55.33(10) . . ? N1 Li6 Li1 53.57(10) . . ? Li2 Li6 Li1 95.28(13) . . ? O4 Li6 C9 98.06(12) . . ? N6 Li6 C9 111.90(12) . . ? N4 Li6 C9 31.34(6) . . ? N1 Li6 C9 116.52(13) . . ? Li2 Li6 C9 149.62(14) . . ? Li1 Li6 C9 64.56(10) . . ? O4 Li6 Al2 155.70(14) . . ? N6 Li6 Al2 45.39(7) . . ? N4 Li6 Al2 45.04(7) . . ? N1 Li6 Al2 120.58(12) . . ? Li2 Li6 Al2 90.53(11) . . ? Li1 Li6 Al2 89.90(11) . . ? C9 Li6 Al2 68.17(8) . . ? O4 Li6 C29 57.60(8) . . ? N6 Li6 C29 116.60(12) . . ? N4 Li6 C29 131.77(13) . . ? N1 Li6 C29 29.00(6) . . ? Li2 Li6 C29 61.25(10) . . ? Li1 Li6 C29 76.43(10) . . ? C9 Li6 C29 128.20(12) . . ? Al2 Li6 C29 146.61(12) . . ? O4 Li6 C34 28.54(6) . . ? N6 Li6 C34 126.07(13) . . ? N4 Li6 C34 143.15(14) . . ? N1 Li6 C34 58.43(8) . . ? Li2 Li6 C34 82.18(11) . . ? Li1 Li6 C34 95.27(12) . . ? C9 Li6 C34 120.29(12) . . ? Al2 Li6 C34 171.41(12) . . ? C29 Li6 C34 30.29(6) . . ? O4 Li6 Li4 149.75(14) . . ? N6 Li6 Li4 31.63(7) . . ? N4 Li6 Li4 81.73(10) . . ? N1 Li6 Li4 82.52(10) . . ? Li2 Li6 Li4 41.94(9) . . ? Li1 Li6 Li4 90.27(11) . . ? C9 Li6 Li4 112.17(10) . . ? Al2 Li6 Li4 48.82(6) . . ? C29 Li6 Li4 100.19(10) . . ? C34 Li6 Li4 124.11(11) . . ? O4 Li6 Li5 142.91(13) . . ? N6 Li6 Li5 81.37(10) . . ? N4 Li6 Li5 30.40(7) . . ? N1 Li6 Li5 82.03(10) . . ? Li2 Li6 Li5 90.02(11) . . ? Li1 Li6 Li5 42.70(9) . . ? C9 Li6 Li5 59.66(8) . . ? Al2 Li6 Li5 47.52(6) . . ? C29 Li6 Li5 110.74(10) . . ? C34 Li6 Li5 136.49(11) . . ? Li4 Li6 Li5 60.27(8) . . ? O5 Li3 N2 150.14(16) . . ? O5 Li3 N3 112.62(14) . . ? N2 Li3 N3 90.91(12) . . ? O5 Li3 N5 82.36(11) . . ? N2 Li3 N5 108.20(13) . . ? N3 Li3 N5 108.53(14) . . ? O5 Li3 Li4 88.78(13) . . ? N2 Li3 Li4 120.29(15) . . ? N3 Li3 Li4 56.76(10) . . ? N5 Li3 Li4 54.19(10) . . ? O5 Li3 Li5 119.10(15) . . ? N2 Li3 Li5 56.33(10) . . ? N3 Li3 Li5 119.91(15) . . ? N5 Li3 Li5 54.12(10) . . ? Li4 Li3 Li5 95.22(14) . . ? O5 Li3 Al1 149.82(14) . . ? N2 Li3 Al1 45.73(7) . . ? N3 Li3 Al1 45.57(7) . . ? N5 Li3 Al1 121.38(12) . . ? Li4 Li3 Al1 91.32(11) . . ? Li5 Li3 Al1 90.94(11) . . ? O5 Li3 C26 29.40(6) . . ? N2 Li3 C26 135.47(14) . . ? N3 Li3 C26 133.24(14) . . ? N5 Li3 C26 58.61(8) . . ? Li4 Li3 C26 87.78(12) . . ? Li5 Li3 C26 89.93(12) . . ? Al1 Li3 C26 178.80(13) . . ? O5 Li3 C21 57.78(9) . . ? N2 Li3 C21 120.66(13) . . ? N3 Li3 C21 129.93(13) . . ? N5 Li3 C21 29.25(6) . . ? Li4 Li3 C21 73.40(11) . . ? Li5 Li3 C21 65.49(10) . . ? Al1 Li3 C21 149.82(12) . . ? C26 Li3 C21 30.40(6) . . ? O5 Li3 Li2 126.52(13) . . ? N2 Li3 Li2 83.13(10) . . ? N3 Li3 Li2 31.44(7) . . ? N5 Li3 Li2 82.12(10) . . ? Li4 Li3 Li2 42.16(9) . . ? Li5 Li3 Li2 90.76(12) . . ? Al1 Li3 Li2 49.41(7) . . ? C26 Li3 Li2 129.76(11) . . ? C21 Li3 Li2 109.44(10) . . ? O5 Li3 Li1 161.99(14) . . ? N2 Li3 Li1 31.54(7) . . ? N3 Li3 Li1 81.69(10) . . ? N5 Li3 Li1 82.63(10) . . ? Li4 Li3 Li1 90.49(11) . . ? Li5 Li3 Li1 43.07(9) . . ? Al1 Li3 Li1 48.19(6) . . ? C26 Li3 Li1 132.59(11) . . ? C21 Li3 Li1 104.86(10) . . ? Li2 Li3 Li1 60.74(8) . . ? C29 N1 Al1 127.52(11) . . ? C29 N1 Li1 137.96(13) . . ? Al1 N1 Li1 83.38(9) . . ? C29 N1 Li2 96.68(12) . . ? Al1 N1 Li2 83.85(9) . . ? Li1 N1 Li2 116.54(12) . . ? C29 N1 Li6 102.11(12) . . ? Al1 N1 Li6 125.81(10) . . ? Li1 N1 Li6 70.24(12) . . ? Li2 N1 Li6 68.57(11) . . ? C15 N6 Al2 129.51(11) . . ? C15 N6 Li6 125.72(13) . . ? Al2 N6 Li6 84.34(9) . . ? C15 N6 Li4 108.53(13) . . ? Al2 N6 Li4 84.32(9) . . ? Li6 N6 Li4 116.94(12) . . ? C15 N6 Li2 103.74(13) . . ? Al2 N6 Li2 125.88(10) . . ? Li6 N6 Li2 69.62(11) . . ? Li4 N6 Li2 68.40(11) . . ? C21 N5 Al2 131.75(11) . . ? C21 N5 Li4 126.18(13) . . ? Al2 N5 Li4 84.43(10) . . ? C21 N5 Li5 107.04(13) . . ? Al2 N5 Li5 82.72(10) . . ? Li4 N5 Li5 117.36(13) . . ? C21 N5 Li3 101.48(13) . . ? Al2 N5 Li3 125.58(10) . . ? Li4 N5 Li3 69.48(12) . . ? Li5 N5 Li3 69.83(12) . . ? C35 N2 Al1 130.77(11) . . ? C35 N2 Li3 131.52(13) . . ? Al1 N2 Li3 83.71(9) . . ? C35 N2 Li1 101.83(12) . . ? Al1 N2 Li1 83.15(9) . . ? Li3 N2 Li1 117.23(12) . . ? C35 N2 Li5 100.17(12) . . ? Al1 N2 Li5 126.61(10) . . ? Li3 N2 Li5 70.24(12) . . ? Li1 N2 Li5 70.06(11) . . ? C9 N4 Al2 129.33(11) . . ? C9 N4 Li5 136.09(13) . . ? Al2 N4 Li5 83.80(10) . . ? C9 N4 Li6 96.04(12) . . ? Al2 N4 Li6 83.57(9) . . ? Li5 N4 Li6 118.28(13) . . ? C9 N4 Li1 99.13(12) . . ? Al2 N4 Li1 127.20(10) . . ? Li5 N4 Li1 71.02(12) . . ? Li6 N4 Li1 70.14(12) . . ? C1 N3 Al1 130.44(11) . . ? C1 N3 Li2 123.34(13) . . ? Al1 N3 Li2 85.54(10) . . ? C1 N3 Li3 109.91(13) . . ? Al1 N3 Li3 83.83(10) . . ? Li2 N3 Li3 117.09(13) . . ? C1 N3 Li4 102.32(12) . . ? Al1 N3 Li4 126.69(10) . . ? Li2 N3 Li4 68.59(12) . . ? Li3 N3 Li4 69.64(12) . . ? C20 O2 C41 117.69(13) . . ? C20 O2 Li2 111.39(13) . . ? C41 O2 Li2 129.29(13) . . ? C6 O3 C7 117.00(14) . . ? C6 O3 Li4 108.53(12) . . ? C7 O3 Li4 134.33(14) . . ? C34 O4 C47 117.57(13) . . ? C34 O4 Li6 109.83(12) . . ? C47 O4 Li6 131.21(13) . . ? C26 O5 C48 116.92(13) . . ? C26 O5 Li3 107.26(13) . . ? C48 O5 Li3 134.99(14) . . ? C36 O6 C49 117.84(13) . . ? C36 O6 Li5 106.66(12) . . ? C49 O6 Li5 135.17(13) . . ? C10 O7 C14 117.97(13) . . ? C10 O7 Li1 104.35(12) . . ? C14 O7 Li1 134.98(13) . . ? C56 O8 C59 109.26(14) . . ? C56 O8 Li7 131.49(16) . . ? C59 O8 Li7 116.36(16) . . ? C52 O9 C55 108.32(16) . . ? C52 O9 Li7 124.21(17) . . ? C55 O9 Li7 127.37(17) . . ? C74 O13 C77 109.30(15) . . ? C74 O13 Li8 132.68(16) . . ? C77 O13 Li8 116.14(17) . . ? C82 O15 C85 109.26(18) . . ? C86 O16 C88 108.3(2) . . ? C44 O18 C42 108.47(18) . . ? C70 O14 C73 111.2(8) . . ? C70 O14 Li8 129.9(8) . . ? C73 O14 Li8 117.2(9) . . ? O14 C70 C71 104.6(7) . . ? C72 C71 C70 106.4(7) . . ? C73 C72 C71 108.3(9) . . ? O14 C73 C72 107.7(9) . . ? O14 C73 Li8 34.2(5) . . ? C72 C73 Li8 141.7(9) . . ? C73' O14' C70' 108.1(5) . . ? C73' O14' Li8 118.6(5) . . ? C70' O14' Li8 129.1(5) . . ? O14' C70' C71' 107.7(5) . . ? C72' C71' C70' 105.0(5) . . ? C71' C72' C73' 106.2(6) . . ? O14' C73' C72' 106.7(7) . . ? C78 O12 C81 109.5(5) . . ? C78 O12 Li8 121.0(5) . . ? C81 O12 Li8 120.0(3) . . ? O12 C78 C79 106.2(8) . . ? C78 C79 C80 101.7(7) . . ? C81 C80 C79 103.1(7) . . ? O12 C81 C80 105.1(4) . . ? C78' O12' C81' 108.2(5) . . ? C78' O12' Li8 126.3(6) . . ? C81' O12' Li8 121.0(3) . . ? O12' C78' C79' 106.0(8) . . ? C78' C79' C80' 100.8(7) . . ? C81' C80' C79' 99.5(6) . . ? O12' C81' C80' 105.1(3) . . ? C96 O10 C93 109.7 . . ? C96 O10 Li7 123.34(11) . . ? C93 O10 Li7 127.00(11) . . ? O10 C93 C94 107.4 . . ? C93 C94 C95 101.7 . . ? C96 C95 C94 102.9 . . ? O10 C96 C95 104.5 . . ? C96' O10' C93' 107.5 . . ? C96' O10' Li7 134.32(12) . . ? C93' O10' Li7 115.07(13) . . ? O10' C93' C94' 106.3 . . ? C95' C94' C93' 103.7 . . ? C94' C95' C96' 104.1 . . ? O10' C96' C95' 107.1 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.59 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.692 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.053 #===END data_vladm _database_code_CSD 214485 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H132 Al2 Li8 N6 O15' _chemical_formula_weight 1599.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc 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' _cell_length_a 18.2874(3) _cell_length_b 20.0934(4) _cell_length_c 24.9608(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.1140(10) _cell_angle_gamma 90.00 _cell_volume 8854.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Blocks _exptl_crystal_colour 'Pale Yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.200 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3440 _exptl_absorpt_coefficient_mu 0.809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.653010 _exptl_absorpt_correction_T_max 0.879536 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source '4.8 kW rotating anode' _diffrn_radiation_monochromator 'Osmic ConFocal MaxFlux mirror optics' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'PROTEUM (Bruker, 2001)' _diffrn_detector_area_resol_mean 'frames each covering 0.3\% in\w' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34236 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_sigmaI/netI 0.0526 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.33 _diffrn_reflns_theta_max 70.04 _reflns_number_total 14343 _reflns_number_gt 11381 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.1595P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.35(5) _refine_ls_number_reflns 14343 _refine_ls_number_parameters 1072 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0950 _refine_ls_R_factor_gt 0.0800 _refine_ls_wR_factor_ref 0.2211 _refine_ls_wR_factor_gt 0.2047 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.039 _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 Al1 Al 0.23491(7) 0.79368(6) 0.79356(5) 0.0266(3) Uani 1 1 d . . . Al2 Al 0.10087(7) 0.73808(6) 0.61335(5) 0.0265(3) Uani 1 1 d . . . C1 C 0.3599(2) 0.8140(2) 0.7403(2) 0.0299(10) Uani 1 1 d . . . C2 C 0.3962(3) 0.7989(2) 0.6982(2) 0.0323(10) Uani 1 1 d . . . C3 C 0.4648(3) 0.8253(3) 0.6953(2) 0.0384(11) Uani 1 1 d . . . H3 H 0.4861 0.8128 0.6658 0.046 Uiso 1 1 calc R . . C4 C 0.5029(3) 0.8704(3) 0.7355(2) 0.0433(12) Uani 1 1 d . . . H4 H 0.5497 0.8893 0.7336 0.052 Uiso 1 1 calc R . . C5 C 0.4714(3) 0.8867(3) 0.7779(2) 0.0413(12) Uani 1 1 d . . . H5 H 0.4970 0.9170 0.8058 0.050 Uiso 1 1 calc R . . C6 C 0.4018(3) 0.8592(2) 0.7808(2) 0.0333(10) Uani 1 1 d . . . H6 H 0.3820 0.8713 0.8110 0.040 Uiso 1 1 calc R . . C7 C 0.3979(3) 0.7116(3) 0.6315(3) 0.0536(15) Uani 1 1 d . . . H7A H 0.4256 0.7382 0.6104 0.080 Uiso 1 1 calc R . . H7B H 0.3636 0.6810 0.6063 0.080 Uiso 1 1 calc R . . H7C H 0.4340 0.6859 0.6600 0.080 Uiso 1 1 calc R . . C8 C 0.1183(2) 0.8984(2) 0.77855(19) 0.0292(9) Uani 1 1 d . . . C9 C 0.0639(2) 0.9424(2) 0.74302(19) 0.0298(10) Uani 1 1 d . . . C10 C 0.0210(3) 0.9880(2) 0.7615(2) 0.0359(10) Uani 1 1 d . . . H10 H -0.0153 1.0138 0.7356 0.043 Uiso 1 1 calc R . . C11 C 0.0301(3) 0.9968(3) 0.8185(2) 0.0424(12) Uani 1 1 d . . . H11 H 0.0007 1.0287 0.8318 0.051 Uiso 1 1 calc R . . C12 C 0.0823(3) 0.9586(3) 0.8547(2) 0.0472(13) Uani 1 1 d . . . H12 H 0.0894 0.9642 0.8935 0.057 Uiso 1 1 calc R . . C13 C 0.1254(3) 0.9111(3) 0.8352(2) 0.0415(12) Uani 1 1 d . . . H13 H 0.1615 0.8860 0.8618 0.050 Uiso 1 1 calc R . . C14 C 0.0236(3) 0.9830(3) 0.6488(2) 0.0409(12) Uani 1 1 d . . . H14A H -0.0313 0.9831 0.6442 0.061 Uiso 1 1 calc R . . H14B H 0.0342 0.9751 0.6128 0.061 Uiso 1 1 calc R . . H14C H 0.0447 1.0261 0.6635 0.061 Uiso 1 1 calc R . . C15 C 0.1961(3) 0.6566(2) 0.81432(19) 0.0316(10) Uani 1 1 d . . . C16 C 0.2620(3) 0.6436(3) 0.8584(2) 0.0413(12) Uani 1 1 d . . . H16 H 0.3011 0.6760 0.8669 0.050 Uiso 1 1 calc R . . C17 C 0.2713(4) 0.5849(3) 0.8898(3) 0.0542(15) Uani 1 1 d . . . H17 H 0.3173 0.5779 0.9175 0.065 Uiso 1 1 calc R . . C18 C 0.2164(4) 0.5379(3) 0.8815(3) 0.0625(18) Uani 1 1 d . . . H18 H 0.2224 0.5001 0.9051 0.075 Uiso 1 1 calc R . . C19 C 0.1506(3) 0.5455(3) 0.8379(2) 0.0458(13) Uani 1 1 d . . . H19 H 0.1124 0.5122 0.8307 0.055 Uiso 1 1 calc R . . C20 C 0.1424(3) 0.6030(2) 0.8052(2) 0.0329(10) Uani 1 1 d . . . C21 C 0.0194(3) 0.5678(2) 0.7513(2) 0.0354(10) Uani 1 1 d . . . H21A H 0.0341 0.5252 0.7381 0.053 Uiso 1 1 calc R . . H21B H -0.0243 0.5860 0.7237 0.053 Uiso 1 1 calc R . . H21C H 0.0060 0.5609 0.7865 0.053 Uiso 1 1 calc R . . C22 C -0.0223(2) 0.7181(2) 0.66775(19) 0.0278(9) Uani 1 1 d . . . C23 C -0.0660(3) 0.6715(2) 0.6296(2) 0.0334(10) Uani 1 1 d . . . H23 H -0.0482 0.6586 0.5986 0.040 Uiso 1 1 calc R . . C24 C -0.1336(3) 0.6439(2) 0.6352(2) 0.0373(11) Uani 1 1 d . . . H24 H -0.1592 0.6122 0.6087 0.045 Uiso 1 1 calc R . . C25 C -0.1642(3) 0.6614(2) 0.6783(2) 0.0372(11) Uani 1 1 d . . . H25 H -0.2101 0.6421 0.6818 0.045 Uiso 1 1 calc R . . C26 C -0.1255(2) 0.7084(2) 0.7167(2) 0.0330(10) Uani 1 1 d . . . H26 H -0.1454 0.7212 0.7467 0.040 Uiso 1 1 calc R . . C27 C -0.0586(2) 0.7367(2) 0.71158(19) 0.0307(10) Uani 1 1 d . . . C28 C -0.0578(3) 0.8212(3) 0.7797(2) 0.0399(11) Uani 1 1 d . . . H28A H -0.1034 0.8402 0.7546 0.060 Uiso 1 1 calc R . . H28B H -0.0252 0.8571 0.7990 0.060 Uiso 1 1 calc R . . H28C H -0.0723 0.7924 0.8069 0.060 Uiso 1 1 calc R . . C29 C 0.1410(3) 0.8759(2) 0.59083(19) 0.0282(9) Uani 1 1 d . . . C30 C 0.0797(3) 0.8869(3) 0.5438(2) 0.0378(11) Uani 1 1 d . . . H30 H 0.0443 0.8519 0.5316 0.045 Uiso 1 1 calc R . . C31 C 0.0689(3) 0.9472(3) 0.5144(2) 0.0455(13) Uani 1 1 d . . . H31 H 0.0264 0.9522 0.4833 0.055 Uiso 1 1 calc R . . C32 C 0.1191(4) 0.9994(3) 0.5300(2) 0.0468(13) Uani 1 1 d . . . H32 H 0.1114 1.0401 0.5100 0.056 Uiso 1 1 calc R . . C33 C 0.1807(3) 0.9910(3) 0.5751(2) 0.0422(12) Uani 1 1 d . . . H33 H 0.2157 1.0265 0.5862 0.051 Uiso 1 1 calc R . . C34 C 0.1924(3) 0.9321(2) 0.60449(19) 0.0327(10) Uani 1 1 d . . . C35 C 0.3137(3) 0.9676(3) 0.6626(2) 0.0476(13) Uani 1 1 d . . . H35A H 0.3379 0.9672 0.6319 0.071 Uiso 1 1 calc R . . H35B H 0.3509 0.9552 0.6971 0.071 Uiso 1 1 calc R . . H35C H 0.2944 1.0124 0.6665 0.071 Uiso 1 1 calc R . . C36 C 0.2208(2) 0.6377(2) 0.62764(19) 0.0286(9) Uani 1 1 d . . . C37 C 0.2211(3) 0.6336(2) 0.5701(2) 0.0344(10) Uani 1 1 d . . . H37 H 0.1898 0.6633 0.5444 0.041 Uiso 1 1 calc R . . C38 C 0.2645(3) 0.5890(3) 0.5506(2) 0.0396(11) Uani 1 1 d . . . H38 H 0.2618 0.5885 0.5121 0.047 Uiso 1 1 calc R . . C39 C 0.3127(3) 0.5441(3) 0.5857(2) 0.0419(12) Uani 1 1 d . . . H39 H 0.3427 0.5135 0.5717 0.050 Uiso 1 1 calc R . . C40 C 0.3151(3) 0.5457(2) 0.6419(2) 0.0350(11) Uani 1 1 d . . . H40 H 0.3472 0.5157 0.6667 0.042 Uiso 1 1 calc R . . C41 C 0.2716(2) 0.5902(2) 0.66201(19) 0.0300(10) Uani 1 1 d . . . C42 C 0.3025(3) 0.5405(3) 0.7528(2) 0.0425(12) Uani 1 1 d . . . H42A H 0.2784 0.4993 0.7358 0.064 Uiso 1 1 calc R . . H42B H 0.2920 0.5466 0.7890 0.064 Uiso 1 1 calc R . . H42C H 0.3573 0.5375 0.7577 0.064 Uiso 1 1 calc R . . C43 C 0.2936(3) 0.8173(3) 0.8717(2) 0.0380(11) Uani 1 1 d . . . H43A H 0.3450 0.7982 0.8773 0.046 Uiso 1 1 calc R . . H43B H 0.2996 0.8663 0.8730 0.046 Uiso 1 1 calc R . . C44 C 0.2671(3) 0.7983(3) 0.9201(2) 0.0489(13) Uani 1 1 d . . . H44A H 0.2673 0.7491 0.9227 0.059 Uiso 1 1 calc R . . H44B H 0.2140 0.8133 0.9140 0.059 Uiso 1 1 calc R . . C45 C 0.3139(4) 0.8265(3) 0.9765(3) 0.0590(16) Uani 1 1 d . . . H45A H 0.2942 0.8083 1.0068 0.071 Uiso 1 1 calc R . . H45B H 0.3674 0.8126 0.9830 0.071 Uiso 1 1 calc R . . C46 C 0.3095(4) 0.9000(3) 0.9768(4) 0.071(2) Uani 1 1 d . . . H46A H 0.3167 0.9174 0.9418 0.107 Uiso 1 1 calc R . . H46B H 0.3491 0.9175 1.0079 0.107 Uiso 1 1 calc R . . H46C H 0.2597 0.9136 0.9807 0.107 Uiso 1 1 calc R . . C47 C 0.0477(3) 0.7140(2) 0.5341(2) 0.0338(10) Uani 1 1 d . . . H47A H -0.0020 0.7367 0.5247 0.041 Uiso 1 1 calc R . . H47B H 0.0775 0.7334 0.5100 0.041 Uiso 1 1 calc R . . C48 C 0.0334(3) 0.6407(2) 0.5178(2) 0.0345(10) Uani 1 1 d . . . H48A H 0.0757 0.6141 0.5408 0.041 Uiso 1 1 calc R . . H48B H -0.0135 0.6265 0.5273 0.041 Uiso 1 1 calc R . . C49 C 0.0259(4) 0.6241(3) 0.4582(2) 0.0516(14) Uani 1 1 d . . . H49A H 0.0719 0.6398 0.4481 0.062 Uiso 1 1 calc R . . H49B H -0.0178 0.6491 0.4351 0.062 Uiso 1 1 calc R . . C50 C 0.0149(5) 0.5507(3) 0.4436(3) 0.071(2) Uani 1 1 d . . . H50A H 0.0576 0.5252 0.4662 0.106 Uiso 1 1 calc R . . H50B H 0.0124 0.5444 0.4042 0.106 Uiso 1 1 calc R . . H50C H -0.0323 0.5350 0.4509 0.106 Uiso 1 1 calc R . . C51 C 0.3066(3) 0.3248(4) 0.6048(3) 0.0597(17) Uani 1 1 d . . . H51A H 0.3139 0.2761 0.6097 0.072 Uiso 1 1 calc R . . H51B H 0.2977 0.3436 0.6392 0.072 Uiso 1 1 calc R . . C52 C 0.3752(4) 0.3558(3) 0.5932(4) 0.079(3) Uani 1 1 d . . . H52A H 0.3850 0.4005 0.6103 0.094 Uiso 1 1 calc R . . H52B H 0.4206 0.3276 0.6071 0.094 Uiso 1 1 calc R . . C53 C 0.3552(4) 0.3599(4) 0.5347(4) 0.073(2) Uani 1 1 d . . . H53A H 0.3670 0.3177 0.5183 0.087 Uiso 1 1 calc R . . H53B H 0.3830 0.3965 0.5222 0.087 Uiso 1 1 calc R . . C54 C 0.2701(4) 0.3733(4) 0.5179(3) 0.0616(16) Uani 1 1 d . . . H54A H 0.2593 0.4215 0.5187 0.074 Uiso 1 1 calc R . . H54B H 0.2463 0.3557 0.4803 0.074 Uiso 1 1 calc R . . C55 C 0.0977(4) 0.2558(3) 0.4553(2) 0.0568(15) Uani 1 1 d . . . H55A H 0.0659 0.2189 0.4627 0.068 Uiso 1 1 calc R . . H55B H 0.1517 0.2439 0.4706 0.068 Uiso 1 1 calc R . . C56 C 0.0807(4) 0.2696(4) 0.3925(3) 0.0665(18) Uani 1 1 d . . . H56A H 0.1248 0.2896 0.3825 0.080 Uiso 1 1 calc R . . H56B H 0.0652 0.2286 0.3704 0.080 Uiso 1 1 calc R . . C57 C 0.0153(4) 0.3189(4) 0.3848(3) 0.0594(16) Uani 1 1 d . . . H57A H 0.0105 0.3471 0.3516 0.071 Uiso 1 1 calc R . . H57B H -0.0334 0.2962 0.3825 0.071 Uiso 1 1 calc R . . C58 C 0.0418(7) 0.3581(4) 0.4376(4) 0.103(4) Uani 1 1 d . . . H58A H 0.0756 0.3947 0.4324 0.124 Uiso 1 1 calc R . . H58B H -0.0021 0.3777 0.4481 0.124 Uiso 1 1 calc R . . C59 C 0.0197(3) 0.4280(4) 0.5753(3) 0.0556(16) Uani 1 1 d . . . H59A H -0.0071 0.3889 0.5851 0.067 Uiso 1 1 calc R . . H59B H -0.0054 0.4414 0.5367 0.067 Uiso 1 1 calc R . . C60 C 0.0189(3) 0.4861(3) 0.6157(3) 0.0563(15) Uani 1 1 d . . . H60A H -0.0044 0.5263 0.5952 0.068 Uiso 1 1 calc R . . H60B H -0.0098 0.4738 0.6428 0.068 Uiso 1 1 calc R . . C61 C 0.1014(3) 0.4987(3) 0.6449(3) 0.0519(14) Uani 1 1 d . . . H61A H 0.1158 0.4765 0.6816 0.062 Uiso 1 1 calc R . . H61B H 0.1120 0.5469 0.6498 0.062 Uiso 1 1 calc R . . C62 C 0.1428(3) 0.4682(3) 0.6055(3) 0.0480(14) Uani 1 1 d . . . H62A H 0.1472 0.5008 0.5767 0.058 Uiso 1 1 calc R . . H62B H 0.1943 0.4539 0.6259 0.058 Uiso 1 1 calc R . . C63 C 0.1518(4) 0.2692(4) 0.6638(3) 0.0623(16) Uani 1 1 d . . . H63A H 0.1283 0.3081 0.6772 0.075 Uiso 1 1 calc R . . H63B H 0.2074 0.2751 0.6743 0.075 Uiso 1 1 calc R . . C64 C 0.1301(4) 0.2053(4) 0.6879(3) 0.0681(18) Uani 1 1 d . . . H64A H 0.0854 0.2122 0.7026 0.082 Uiso 1 1 calc R . . H64B H 0.1726 0.1886 0.7182 0.082 Uiso 1 1 calc R . . C65 C 0.1122(3) 0.1573(3) 0.6393(3) 0.0515(14) Uani 1 1 d . . . H65A H 0.1421 0.1158 0.6484 0.062 Uiso 1 1 calc R . . H65B H 0.0576 0.1459 0.6283 0.062 Uiso 1 1 calc R . . C66 C 0.1344(4) 0.1953(3) 0.5947(3) 0.0597(16) Uani 1 1 d . . . H66A H 0.1881 0.1867 0.5960 0.072 Uiso 1 1 calc R . . H66B H 0.1026 0.1819 0.5578 0.072 Uiso 1 1 calc R . . C70 C 0.8207(3) 0.6108(3) 0.8388(3) 0.0485(13) Uani 1 1 d . . . H70A H 0.8389 0.6089 0.8798 0.058 Uiso 1 1 calc R . . H70B H 0.8454 0.6490 0.8256 0.058 Uiso 1 1 calc R . . C71 C 0.8399(5) 0.5479(4) 0.8141(3) 0.072(2) Uani 1 1 d . . . H71A H 0.8554 0.5571 0.7797 0.087 Uiso 1 1 calc R . . H71B H 0.8818 0.5245 0.8406 0.087 Uiso 1 1 calc R . . C72 C 0.7726(5) 0.5091(4) 0.8025(5) 0.099(3) Uani 1 1 d . . . H72A H 0.7713 0.4808 0.8347 0.119 Uiso 1 1 calc R . . H72B H 0.7694 0.4801 0.7699 0.119 Uiso 1 1 calc R . . C73 C 0.7088(4) 0.5578(4) 0.7909(3) 0.077(2) Uani 1 1 d . . . H73A H 0.6656 0.5404 0.8037 0.093 Uiso 1 1 calc R . . H73B H 0.6913 0.5674 0.7507 0.093 Uiso 1 1 calc R . . C74 C 0.5187(4) 0.6870(4) 0.8064(3) 0.0648(18) Uani 1 1 d . . . H74A H 0.5218 0.7325 0.7919 0.078 Uiso 1 1 calc R . . H74B H 0.5188 0.6547 0.7765 0.078 Uiso 1 1 calc R . . C75 C 0.4498(4) 0.6797(4) 0.8253(3) 0.071(2) Uani 1 1 d . . . H75A H 0.4145 0.7170 0.8115 0.085 Uiso 1 1 calc R . . H75B H 0.4239 0.6374 0.8115 0.085 Uiso 1 1 calc R . . C76 C 0.4733(4) 0.6799(6) 0.8853(3) 0.095(3) Uani 1 1 d . . . H76A H 0.4425 0.6482 0.9006 0.114 Uiso 1 1 calc R . . H76B H 0.4677 0.7249 0.8999 0.114 Uiso 1 1 calc R . . C77 C 0.5531(4) 0.6596(4) 0.9003(3) 0.0602(17) Uani 1 1 d . . . H77A H 0.5815 0.6841 0.9337 0.072 Uiso 1 1 calc R . . H77B H 0.5574 0.6113 0.9084 0.072 Uiso 1 1 calc R . . C78 C 0.7531(4) 0.6819(4) 0.9918(4) 0.077(2) Uani 1 1 d . . . H78A H 0.7103 0.6794 1.0092 0.092 Uiso 1 1 calc R . . H78B H 0.7636 0.7294 0.9864 0.092 Uiso 1 1 calc R . . C79 C 0.8206(4) 0.6504(3) 1.0284(3) 0.0578(16) Uani 1 1 d . . . H79A H 0.8171 0.6485 1.0673 0.069 Uiso 1 1 calc R . . H79B H 0.8675 0.6740 1.0269 0.069 Uiso 1 1 calc R . . C80 C 0.8169(4) 0.5790(4) 1.0023(3) 0.0685(18) Uani 1 1 d . . . H80A H 0.8600 0.5715 0.9858 0.082 Uiso 1 1 calc R . . H80B H 0.8174 0.5442 1.0304 0.082 Uiso 1 1 calc R . . C81 C 0.7430(4) 0.5791(3) 0.9584(3) 0.0588(15) Uani 1 1 d . . . H81A H 0.7453 0.5495 0.9271 0.071 Uiso 1 1 calc R . . H81B H 0.7009 0.5646 0.9738 0.071 Uiso 1 1 calc R . . C82 C 0.7543(7) 0.7928(4) 0.8260(3) 0.088(3) Uani 1 1 d D . . H82A H 0.7406 0.7659 0.7916 0.106 Uiso 1 1 calc R A 1 H82B H 0.8102 0.7942 0.8395 0.106 Uiso 1 1 calc R A 1 C83 C 0.7227(7) 0.8631(6) 0.8145(6) 0.132(5) Uani 1 1 d D C . H83A H 0.7635 0.8964 0.8174 0.158 Uiso 1 1 calc R . . H83B H 0.6863 0.8666 0.7775 0.158 Uiso 1 1 calc R . . C84 C 0.6857(10) 0.8707(6) 0.8585(10) 0.219(12) Uani 1 1 d D . . H84A H 0.6418 0.9010 0.8467 0.262 Uiso 1 1 calc R C . H84B H 0.7213 0.8896 0.8919 0.262 Uiso 1 1 calc R . . C85 C 0.6609(11) 0.8054(6) 0.8705(9) 0.203(10) Uani 1 1 d D C . H85A H 0.6129 0.7922 0.8440 0.243 Uiso 1 1 calc R B 1 H85B H 0.6557 0.8022 0.9090 0.243 Uiso 1 1 calc R B 1 C86 C 0.9413(5) 0.1126(5) 0.5081(4) 0.088(3) Uani 1 1 d D . . H86A H 0.9168 0.1125 0.5391 0.106 Uiso 1 1 calc R . . H86B H 0.9959 0.1025 0.5225 0.106 Uiso 1 1 calc R . . C87 C 0.9293(10) 0.1704(8) 0.4792(6) 0.186(9) Uani 1 1 d D . . H87A H 0.8846 0.1919 0.4872 0.224 Uiso 1 1 calc R . . H87B H 0.9733 0.1996 0.4951 0.224 Uiso 1 1 calc R . . C88 C 0.9187(5) 0.1711(5) 0.4257(4) 0.089(3) Uani 1 1 d D . . H88A H 0.9558 0.2002 0.4144 0.106 Uiso 1 1 calc R . . H88B H 0.8667 0.1854 0.4065 0.106 Uiso 1 1 calc R . . C89 C 0.9316(8) 0.0988(8) 0.4153(4) 0.219(12) Uani 1 1 d D . . H89A H 0.9858 0.0891 0.4189 0.263 Uiso 1 1 calc R . . H89B H 0.9011 0.0842 0.3783 0.263 Uiso 1 1 calc R . . Li1 Li 0.2474(4) 0.7639(4) 0.6537(3) 0.0306(16) Uani 1 1 d . . . Li2 Li 0.0842(4) 0.8392(4) 0.6765(3) 0.0315(16) Uani 1 1 d . . . Li3 Li 0.1182(4) 0.6712(4) 0.7072(3) 0.0291(15) Uani 1 1 d . . . Li4 Li 0.0903(4) 0.7670(4) 0.7523(3) 0.0336(16) Uani 1 1 d . . . Li5 Li 0.2173(4) 0.8592(4) 0.6999(3) 0.0300(15) Uani 1 1 d . . . Li6 Li 0.2518(4) 0.6925(4) 0.7316(3) 0.0347(17) Uani 1 1 d . . . Li7 Li 0.1363(5) 0.3343(5) 0.5542(4) 0.048(2) Uani 1 1 d . . . Li8 Li 0.6906(5) 0.6763(6) 0.8651(4) 0.056(3) Uani 1 1 d . . . N1 N 0.2909(2) 0.78807(19) 0.73952(15) 0.0275(8) Uani 1 1 d . . . N2 N 0.1559(2) 0.85230(18) 0.75714(15) 0.0267(8) Uani 1 1 d . . . N3 N 0.1834(2) 0.71144(19) 0.78243(15) 0.0277(8) Uani 1 1 d . . . N4 N 0.0451(2) 0.74409(19) 0.66715(16) 0.0283(8) Uani 1 1 d . . . N5 N 0.1528(2) 0.82075(19) 0.62327(16) 0.0297(8) Uani 1 1 d . . . N6 N 0.1800(2) 0.68051(18) 0.64944(16) 0.0276(8) Uani 1 1 d . . . O1 O 0.35571(18) 0.75399(18) 0.65703(14) 0.0362(7) Uani 1 1 d . . . O2 O 0.05739(17) 0.93152(16) 0.68653(13) 0.0326(7) Uani 1 1 d . . . O3 O 0.08071(17) 0.61305(16) 0.75964(13) 0.0317(7) Uani 1 1 d . . . O4 O -0.01758(17) 0.78289(18) 0.74832(14) 0.0358(8) Uani 1 1 d . . . O5 O 0.25212(18) 0.92095(16) 0.65141(13) 0.0346(7) Uani 1 1 d . . . O6 O 0.27305(18) 0.59560(16) 0.71777(14) 0.0345(7) Uani 1 1 d . . . O7 O 0.2441(2) 0.3384(2) 0.55893(16) 0.0486(9) Uani 1 1 d . . . O8 O 0.0807(2) 0.3149(2) 0.47891(18) 0.0596(11) Uani 1 1 d . . . O9 O 0.0984(2) 0.4125(2) 0.58081(19) 0.0509(10) Uani 1 1 d . . . O10 O 0.1236(2) 0.2623(2) 0.6043(2) 0.0606(11) Uani 1 1 d . . . O11 O 0.7409(2) 0.61885(18) 0.82263(17) 0.0442(9) Uani 1 1 d . C . O12 O 0.5826(2) 0.6745(3) 0.85464(16) 0.0593(12) Uani 1 1 d . C . O13 O 0.7336(3) 0.6492(3) 0.9403(2) 0.0669(12) Uani 1 1 d . C . O15 O 0.9033(5) 0.0666(6) 0.4630(4) 0.179(5) Uani 1 1 d D . . O14A O 0.7257(7) 0.7672(7) 0.8628(6) 0.063(4) Uani 0.50 1 d P C 1 O14B O 0.6975(7) 0.7593(8) 0.8421(6) 0.072(4) Uani 0.50 1 d PD C 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 0.0225(6) 0.0274(7) 0.0285(6) 0.0020(5) 0.0043(5) 0.0013(5) Al2 0.0263(6) 0.0240(6) 0.0280(6) 0.0012(5) 0.0049(5) 0.0003(5) C1 0.026(2) 0.023(2) 0.041(3) 0.0093(18) 0.008(2) 0.0031(17) C2 0.031(2) 0.024(2) 0.042(3) 0.0030(19) 0.009(2) -0.0003(18) C3 0.031(2) 0.042(3) 0.045(3) 0.003(2) 0.014(2) -0.001(2) C4 0.032(2) 0.042(3) 0.059(3) 0.004(2) 0.016(2) -0.007(2) C5 0.033(2) 0.035(3) 0.054(3) -0.001(2) 0.007(2) -0.007(2) C6 0.034(2) 0.028(2) 0.036(2) -0.0017(19) 0.007(2) 0.0033(19) C7 0.042(3) 0.054(4) 0.070(4) -0.015(3) 0.024(3) 0.000(3) C8 0.022(2) 0.029(2) 0.034(2) 0.0022(18) 0.0022(18) -0.0016(17) C9 0.026(2) 0.026(2) 0.038(2) -0.0028(18) 0.010(2) -0.0004(17) C10 0.029(2) 0.031(2) 0.047(3) -0.001(2) 0.009(2) 0.0023(19) C11 0.037(2) 0.039(3) 0.049(3) -0.013(2) 0.009(2) 0.009(2) C12 0.061(3) 0.041(3) 0.042(3) -0.008(2) 0.018(3) 0.011(3) C13 0.040(3) 0.044(3) 0.038(3) -0.004(2) 0.004(2) 0.014(2) C14 0.047(3) 0.032(3) 0.045(3) 0.014(2) 0.014(2) 0.013(2) C15 0.029(2) 0.033(3) 0.033(2) -0.0011(19) 0.008(2) 0.0069(19) C16 0.035(2) 0.039(3) 0.043(3) 0.005(2) -0.002(2) 0.004(2) C17 0.053(3) 0.046(3) 0.048(3) 0.011(3) -0.015(3) 0.013(3) C18 0.085(5) 0.038(3) 0.051(3) 0.023(3) -0.006(3) 0.010(3) C19 0.050(3) 0.035(3) 0.047(3) 0.006(2) 0.004(3) -0.003(2) C20 0.032(2) 0.032(2) 0.032(2) 0.0050(19) 0.004(2) 0.0056(19) C21 0.037(2) 0.027(2) 0.044(3) 0.003(2) 0.015(2) -0.0066(19) C22 0.024(2) 0.023(2) 0.031(2) 0.0017(17) -0.0009(18) 0.0010(17) C23 0.032(2) 0.033(3) 0.033(2) 0.0009(19) 0.005(2) 0.0003(19) C24 0.031(2) 0.028(2) 0.047(3) 0.000(2) 0.001(2) -0.0051(19) C25 0.025(2) 0.032(3) 0.054(3) 0.010(2) 0.009(2) -0.0023(18) C26 0.026(2) 0.034(3) 0.041(3) 0.006(2) 0.012(2) -0.0001(18) C27 0.024(2) 0.033(2) 0.032(2) 0.0035(18) 0.0009(19) 0.0020(18) C28 0.039(3) 0.040(3) 0.044(3) -0.009(2) 0.015(2) -0.006(2) C29 0.031(2) 0.026(2) 0.029(2) 0.0012(17) 0.0107(19) 0.0020(18) C30 0.039(3) 0.034(3) 0.038(3) -0.001(2) 0.006(2) 0.004(2) C31 0.058(3) 0.039(3) 0.035(3) 0.006(2) 0.003(3) 0.005(2) C32 0.072(4) 0.028(3) 0.040(3) 0.009(2) 0.013(3) 0.006(3) C33 0.057(3) 0.033(3) 0.039(3) 0.007(2) 0.017(3) -0.003(2) C34 0.036(2) 0.034(3) 0.028(2) 0.0018(19) 0.009(2) 0.004(2) C35 0.050(3) 0.044(3) 0.045(3) -0.002(2) 0.006(3) -0.019(3) C36 0.0218(19) 0.025(2) 0.038(2) -0.0020(18) 0.0050(19) -0.0023(17) C37 0.035(2) 0.033(3) 0.035(2) -0.0030(19) 0.009(2) 0.0004(19) C38 0.036(2) 0.040(3) 0.044(3) 0.001(2) 0.012(2) -0.001(2) C39 0.036(2) 0.040(3) 0.054(3) -0.008(2) 0.019(2) 0.001(2) C40 0.028(2) 0.025(2) 0.049(3) 0.000(2) 0.005(2) 0.0026(18) C41 0.025(2) 0.029(2) 0.036(2) 0.0007(18) 0.0071(19) -0.0028(17) C42 0.041(3) 0.035(3) 0.049(3) 0.009(2) 0.006(2) 0.010(2) C43 0.035(2) 0.037(3) 0.035(2) 0.003(2) -0.003(2) 0.000(2) C44 0.051(3) 0.049(3) 0.046(3) 0.001(2) 0.011(3) 0.002(2) C45 0.061(4) 0.060(4) 0.052(3) -0.003(3) 0.007(3) 0.015(3) C46 0.067(4) 0.045(4) 0.092(5) -0.002(3) 0.003(4) -0.002(3) C47 0.033(2) 0.033(3) 0.032(2) 0.0039(18) 0.002(2) -0.0040(19) C48 0.032(2) 0.034(3) 0.034(2) 0.0013(19) 0.002(2) 0.0018(19) C49 0.066(4) 0.048(3) 0.039(3) -0.002(2) 0.011(3) -0.007(3) C50 0.106(6) 0.049(4) 0.058(4) -0.020(3) 0.020(4) -0.009(4) C51 0.043(3) 0.066(4) 0.060(4) 0.004(3) -0.004(3) 0.015(3) C52 0.053(4) 0.035(3) 0.122(7) 0.033(4) -0.023(4) -0.005(3) C53 0.064(4) 0.070(5) 0.093(6) -0.001(4) 0.035(4) -0.013(3) C54 0.063(4) 0.062(4) 0.057(4) 0.000(3) 0.012(3) 0.003(3) C55 0.057(3) 0.065(4) 0.045(3) 0.008(3) 0.008(3) 0.007(3) C56 0.063(4) 0.090(5) 0.050(3) 0.012(3) 0.022(3) 0.016(4) C57 0.054(3) 0.070(4) 0.046(3) 0.008(3) -0.001(3) 0.005(3) C58 0.121(7) 0.056(4) 0.096(6) -0.002(4) -0.039(6) 0.018(5) C59 0.032(3) 0.080(5) 0.056(4) -0.002(3) 0.015(3) -0.011(3) C60 0.048(3) 0.058(4) 0.068(4) 0.012(3) 0.025(3) 0.002(3) C61 0.048(3) 0.050(3) 0.067(4) -0.013(3) 0.032(3) -0.008(2) C62 0.037(3) 0.036(3) 0.073(4) -0.015(3) 0.016(3) -0.009(2) C63 0.050(3) 0.070(4) 0.064(4) -0.004(3) 0.008(3) 0.004(3) C64 0.060(4) 0.078(5) 0.065(4) 0.014(3) 0.014(3) 0.015(3) C65 0.042(3) 0.044(3) 0.069(4) 0.011(3) 0.015(3) -0.003(2) C66 0.070(4) 0.051(4) 0.059(4) 0.003(3) 0.018(3) -0.006(3) C70 0.037(3) 0.056(4) 0.052(3) 0.005(3) 0.010(3) 0.006(2) C71 0.080(5) 0.068(5) 0.078(5) 0.013(4) 0.036(4) 0.021(4) C72 0.105(7) 0.064(5) 0.147(9) -0.027(5) 0.065(7) -0.003(5) C73 0.076(5) 0.053(4) 0.075(4) 0.019(3) -0.031(4) -0.032(3) C74 0.058(4) 0.083(5) 0.054(4) 0.021(3) 0.014(3) 0.026(3) C75 0.047(3) 0.081(5) 0.077(5) 0.037(4) 0.004(3) 0.013(3) C76 0.031(3) 0.203(11) 0.050(4) -0.018(5) 0.008(3) 0.016(4) C77 0.048(3) 0.094(5) 0.039(3) 0.000(3) 0.011(3) 0.006(3) C78 0.058(4) 0.076(5) 0.094(6) -0.027(4) 0.016(4) 0.014(4) C79 0.054(3) 0.063(4) 0.051(3) -0.008(3) 0.004(3) 0.000(3) C80 0.061(4) 0.068(4) 0.077(5) 0.000(4) 0.018(4) 0.003(3) C81 0.061(4) 0.057(4) 0.057(4) 0.003(3) 0.012(3) -0.002(3) C82 0.134(8) 0.064(5) 0.061(4) 0.001(4) 0.014(5) -0.006(5) C83 0.096(8) 0.098(9) 0.171(13) 0.012(8) -0.021(8) -0.020(7) C84 0.175(17) 0.080(9) 0.35(3) -0.008(14) -0.029(19) 0.042(10) C85 0.28(2) 0.070(7) 0.32(2) 0.041(11) 0.19(2) 0.080(11) C86 0.072(5) 0.132(8) 0.068(5) 0.001(5) 0.030(4) -0.026(5) C87 0.207(18) 0.183(16) 0.118(11) 0.009(11) -0.049(11) -0.092(14) C88 0.072(5) 0.084(6) 0.104(8) -0.014(5) 0.012(5) 0.002(4) C89 0.152(12) 0.48(3) 0.032(4) 0.009(9) 0.036(6) 0.154(17) Li1 0.024(3) 0.032(4) 0.034(4) -0.001(3) 0.004(3) -0.003(3) Li2 0.029(4) 0.029(4) 0.034(4) -0.005(3) 0.004(3) -0.001(3) Li3 0.034(4) 0.025(4) 0.029(4) 0.003(3) 0.008(3) -0.001(3) Li4 0.030(4) 0.028(4) 0.042(4) 0.003(3) 0.007(3) 0.004(3) Li5 0.027(3) 0.027(4) 0.036(4) -0.002(3) 0.007(3) 0.000(3) Li6 0.028(4) 0.035(4) 0.042(4) 0.004(3) 0.009(3) 0.006(3) Li7 0.043(5) 0.045(5) 0.049(5) 0.002(4) 0.000(4) -0.009(4) Li8 0.038(5) 0.074(7) 0.059(6) 0.017(5) 0.022(5) 0.024(4) N1 0.0239(17) 0.0287(19) 0.0295(19) 0.0016(15) 0.0062(16) 0.0000(14) N2 0.0272(17) 0.0213(18) 0.0311(18) 0.0011(14) 0.0069(16) 0.0024(14) N3 0.0244(17) 0.028(2) 0.0293(18) 0.0052(15) 0.0049(16) 0.0004(15) N4 0.0247(17) 0.0260(19) 0.0327(19) 0.0023(15) 0.0049(16) 0.0002(14) N5 0.0266(18) 0.031(2) 0.0297(19) -0.0046(15) 0.0038(16) 0.0017(15) N6 0.0263(17) 0.0227(19) 0.0342(19) 0.0031(15) 0.0084(16) 0.0012(14) O1 0.0338(16) 0.0380(19) 0.0401(18) -0.0054(15) 0.0157(15) -0.0003(14) O2 0.0313(16) 0.0327(18) 0.0325(16) 0.0074(13) 0.0061(14) 0.0066(13) O3 0.0295(15) 0.0290(17) 0.0351(17) 0.0053(13) 0.0056(14) -0.0025(13) O4 0.0230(14) 0.043(2) 0.0397(18) -0.0041(15) 0.0058(14) -0.0011(13) O5 0.0366(17) 0.0301(17) 0.0362(17) 0.0047(13) 0.0081(15) -0.0071(13) O6 0.0324(16) 0.0261(17) 0.0435(19) 0.0045(13) 0.0070(15) 0.0073(13) O7 0.0379(19) 0.057(2) 0.046(2) 0.0179(18) 0.0021(17) -0.0053(16) O8 0.046(2) 0.069(3) 0.056(2) -0.014(2) -0.003(2) 0.016(2) O9 0.0312(17) 0.041(2) 0.078(3) -0.0107(19) 0.0092(19) -0.0033(15) O10 0.053(2) 0.039(2) 0.092(3) 0.012(2) 0.022(2) 0.0041(18) O11 0.0359(18) 0.0338(19) 0.060(2) 0.0022(16) 0.0067(17) -0.0023(15) O12 0.043(2) 0.097(4) 0.041(2) 0.029(2) 0.0173(18) 0.028(2) O13 0.056(2) 0.083(3) 0.059(3) 0.000(2) 0.010(2) 0.020(2) O15 0.118(7) 0.219(12) 0.180(10) -0.082(9) 0.001(7) 0.061(7) O14A 0.066(8) 0.048(6) 0.093(10) -0.015(7) 0.053(8) -0.002(6) O14B 0.073(9) 0.044(6) 0.082(9) -0.015(6) -0.009(7) 0.000(6) _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 N3 1.887(4) . ? Al1 N1 1.898(4) . ? Al1 N2 1.902(4) . ? Al1 C43 2.023(5) . ? Al1 Li6 2.621(9) . ? Al1 Li5 2.630(8) . ? Al1 Li4 2.630(8) . ? Al2 N6 1.888(4) . ? Al2 N4 1.891(4) . ? Al2 N5 1.898(4) . ? Al2 C47 2.022(5) . ? Al2 Li2 2.637(8) . ? Al2 Li3 2.647(8) . ? Al2 Li1 2.657(7) . ? C1 N1 1.359(6) . ? C1 C2 1.416(7) . ? C1 C6 1.425(7) . ? C1 Li5 2.695(9) . ? C1 Li1 2.757(9) . ? C2 C3 1.382(7) . ? C2 O1 1.422(6) . ? C2 Li1 2.750(8) . ? C3 C4 1.396(8) . ? C4 C5 1.370(8) . ? C5 C6 1.406(7) . ? C7 O1 1.410(7) . ? C8 N2 1.345(6) . ? C8 C13 1.410(7) . ? C8 C9 1.449(6) . ? C8 Li2 2.733(9) . ? C8 Li4 2.737(10) . ? C9 C10 1.362(7) . ? C9 O2 1.401(6) . ? C9 Li2 2.743(9) . ? C10 C11 1.401(8) . ? C11 C12 1.366(8) . ? C12 C13 1.403(8) . ? C14 O2 1.426(6) . ? C15 N3 1.345(6) . ? C15 C16 1.428(7) . ? C15 C20 1.435(7) . ? C15 Li6 2.632(10) . ? C15 Li3 2.697(9) . ? C16 C17 1.400(8) . ? C17 C18 1.354(10) . ? C18 C19 1.405(9) . ? C19 C20 1.400(7) . ? C20 O3 1.392(6) . ? C20 Li3 2.737(9) . ? C21 O3 1.416(6) . ? C22 N4 1.342(6) . ? C22 C23 1.423(6) . ? C22 C27 1.467(7) . ? C22 Li3 2.673(9) . ? C22 Li4 2.719(9) . ? C23 C24 1.395(7) . ? C24 C25 1.381(8) . ? C25 C26 1.400(7) . ? C26 C27 1.384(6) . ? C27 O4 1.381(6) . ? C27 Li4 2.716(9) . ? C28 O4 1.430(6) . ? C29 N5 1.356(6) . ? C29 C30 1.414(7) . ? C29 C34 1.451(7) . ? C29 Li2 2.711(9) . ? C29 Li5 2.736(9) . ? C30 C31 1.404(7) . ? C31 C32 1.381(8) . ? C32 C33 1.381(8) . ? C33 C34 1.380(7) . ? C34 O5 1.395(6) . ? C34 Li5 2.730(9) . ? C35 O5 1.437(6) . ? C36 N6 1.343(6) . ? C36 C37 1.441(7) . ? C36 C41 1.447(6) . ? C36 Li1 2.631(9) . ? C36 Li6 2.738(10) . ? C37 C38 1.367(7) . ? C38 C39 1.399(8) . ? C39 C40 1.392(8) . ? C40 C41 1.375(7) . ? C41 O6 1.389(6) . ? C41 Li6 2.775(10) . ? C42 O6 1.427(6) . ? C43 C44 1.465(8) . ? C44 C45 1.550(9) . ? C45 C46 1.478(9) . ? C47 C48 1.531(7) . ? C48 C49 1.496(7) . ? C49 C50 1.521(9) . ? C51 O7 1.418(7) . ? C51 C52 1.494(10) . ? C52 C53 1.413(12) . ? C53 C54 1.527(10) . ? C54 O7 1.422(8) . ? C55 O8 1.397(8) . ? C55 C56 1.543(9) . ? C56 C57 1.526(9) . ? C57 C58 1.502(11) . ? C58 O8 1.392(9) . ? C59 O9 1.443(7) . ? C59 C60 1.546(10) . ? C60 C61 1.515(8) . ? C61 C62 1.518(8) . ? C62 O9 1.426(6) . ? C63 O10 1.445(8) . ? C63 C64 1.515(11) . ? C64 C65 1.519(10) . ? C65 C66 1.491(9) . ? C66 O10 1.392(8) . ? C70 O11 1.419(6) . ? C70 C71 1.488(10) . ? C71 C72 1.423(12) . ? C72 C73 1.492(12) . ? C73 O11 1.495(8) . ? C74 C75 1.463(10) . ? C74 O12 1.466(7) . ? C75 C76 1.448(11) . ? C76 C77 1.465(9) . ? C77 O12 1.415(7) . ? C78 O13 1.404(9) . ? C78 C79 1.472(10) . ? C79 C80 1.569(10) . ? C80 C81 1.502(10) . ? C81 O13 1.475(8) . ? C82 O14A 1.279(17) . ? C82 O14B 1.383(14) . ? C82 C83 1.527(14) . ? C83 C84 1.44(3) . ? C84 C85 1.445(16) . ? C85 O14B 1.435(15) . ? C85 O14A 1.467(18) . ? C85 Li8 2.662(16) . ? C86 C87 1.355(14) . ? C86 O15 1.483(11) . ? C87 C88 1.299(13) . ? C88 C89 1.507(15) . ? C89 O15 1.557(14) . ? Li1 O1 1.970(8) . ? Li1 N5 2.047(8) . ? Li1 N6 2.066(9) . ? Li1 N1 2.138(8) . ? Li1 Li5 2.373(11) . ? Li1 Li6 2.400(11) . ? Li1 Li2 3.522(11) . ? Li1 Li3 3.532(11) . ? Li2 O2 1.952(8) . ? Li2 N4 2.033(9) . ? Li2 N5 2.084(9) . ? Li2 N2 2.114(8) . ? Li2 Li4 2.363(11) . ? Li2 Li5 2.385(10) . ? Li2 Li3 3.481(11) . ? Li3 O3 2.004(8) . ? Li3 N4 2.058(8) . ? Li3 N6 2.059(8) . ? Li3 N3 2.105(9) . ? Li3 Li4 2.351(11) . ? Li3 Li6 2.397(11) . ? Li4 O4 1.976(8) . ? Li4 N3 2.010(8) . ? Li4 N2 2.077(9) . ? Li4 N4 2.120(9) . ? Li4 Li6 3.468(11) . ? Li4 Li5 3.482(11) . ? Li5 O5 1.951(8) . ? Li5 N1 2.035(9) . ? Li5 N2 2.040(9) . ? Li5 N5 2.114(9) . ? Li5 Li6 3.462(11) . ? Li6 O6 2.033(9) . ? Li6 N3 2.038(9) . ? Li6 N1 2.041(9) . ? Li6 N6 2.140(9) . ? Li7 O9 1.905(11) . ? Li7 O8 1.929(10) . ? Li7 O7 1.946(10) . ? Li7 O10 1.966(11) . ? Li8 O14B 1.78(2) . ? Li8 O13 1.915(11) . ? Li8 O12 1.922(10) . ? Li8 O14A 1.942(18) . ? Li8 O11 1.952(11) . ? 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 N3 Al1 N1 100.65(17) . . ? N3 Al1 N2 100.60(17) . . ? N1 Al1 N2 100.40(17) . . ? N3 Al1 C43 117.8(2) . . ? N1 Al1 C43 116.8(2) . . ? N2 Al1 C43 117.5(2) . . ? N3 Al1 Li6 50.6(2) . . ? N1 Al1 Li6 50.6(2) . . ? N2 Al1 Li6 112.9(2) . . ? C43 Al1 Li6 129.5(2) . . ? N3 Al1 Li5 111.5(2) . . ? N1 Al1 Li5 50.3(2) . . ? N2 Al1 Li5 50.4(2) . . ? C43 Al1 Li5 130.6(2) . . ? Li6 Al1 Li5 82.5(2) . . ? N3 Al1 Li4 49.6(2) . . ? N1 Al1 Li4 112.5(2) . . ? N2 Al1 Li4 51.5(2) . . ? C43 Al1 Li4 130.7(3) . . ? Li6 Al1 Li4 82.6(3) . . ? Li5 Al1 Li4 82.9(2) . . ? N6 Al2 N4 100.88(17) . . ? N6 Al2 N5 100.29(17) . . ? N4 Al2 N5 101.30(17) . . ? N6 Al2 C47 115.7(2) . . ? N4 Al2 C47 119.93(19) . . ? N5 Al2 C47 115.73(19) . . ? N6 Al2 Li2 112.4(2) . . ? N4 Al2 Li2 50.1(2) . . ? N5 Al2 Li2 51.6(2) . . ? C47 Al2 Li2 131.9(2) . . ? N6 Al2 Li3 50.7(2) . . ? N4 Al2 Li3 50.7(2) . . ? N5 Al2 Li3 112.8(2) . . ? C47 Al2 Li3 131.3(2) . . ? Li2 Al2 Li3 82.4(2) . . ? N6 Al2 Li1 50.7(2) . . ? N4 Al2 Li1 113.3(2) . . ? N5 Al2 Li1 50.1(2) . . ? C47 Al2 Li1 126.7(2) . . ? Li2 Al2 Li1 83.4(2) . . ? Li3 Al2 Li1 83.5(2) . . ? N1 C1 C2 121.3(4) . . ? N1 C1 C6 125.5(4) . . ? C2 C1 C6 113.1(4) . . ? N1 C1 Li5 47.3(3) . . ? C2 C1 Li5 112.9(3) . . ? C6 C1 Li5 109.9(3) . . ? N1 C1 Li1 49.4(3) . . ? C2 C1 Li1 74.8(3) . . ? C6 C1 Li1 160.6(4) . . ? Li5 C1 Li1 51.6(2) . . ? C3 C2 C1 124.5(5) . . ? C3 C2 O1 121.0(4) . . ? C1 C2 O1 114.5(4) . . ? C3 C2 Li1 153.3(4) . . ? C1 C2 Li1 75.4(3) . . ? O1 C2 Li1 43.2(3) . . ? C2 C3 C4 120.0(5) . . ? C5 C4 C3 118.8(5) . . ? C4 C5 C6 120.9(5) . . ? C5 C6 C1 122.8(5) . . ? N2 C8 C13 126.9(4) . . ? N2 C8 C9 121.2(4) . . ? C13 C8 C9 111.9(4) . . ? N2 C8 Li2 49.1(3) . . ? C13 C8 Li2 162.4(4) . . ? C9 C8 Li2 75.0(3) . . ? N2 C8 Li4 47.4(3) . . ? C13 C8 Li4 112.2(4) . . ? C9 C8 Li4 112.7(3) . . ? Li2 C8 Li4 51.2(3) . . ? C10 C9 O2 122.8(4) . . ? C10 C9 C8 124.6(4) . . ? O2 C9 C8 112.6(4) . . ? C10 C9 Li2 153.4(4) . . ? O2 C9 Li2 42.4(3) . . ? C8 C9 Li2 74.3(3) . . ? C9 C10 C11 120.2(5) . . ? C12 C11 C10 118.6(5) . . ? C11 C12 C13 120.8(5) . . ? C12 C13 C8 123.9(5) . . ? N3 C15 C16 126.0(5) . . ? N3 C15 C20 121.1(4) . . ? C16 C15 C20 112.9(4) . . ? N3 C15 Li6 49.7(3) . . ? C16 C15 Li6 103.5(4) . . ? C20 C15 Li6 118.0(4) . . ? N3 C15 Li3 50.1(3) . . ? C16 C15 Li3 154.8(4) . . ? C20 C15 Li3 76.2(3) . . ? Li6 C15 Li3 53.4(2) . . ? C17 C16 C15 122.7(5) . . ? C18 C17 C16 121.6(5) . . ? C17 C18 C19 119.6(5) . . ? C20 C19 C18 118.7(5) . . ? O3 C20 C19 122.5(4) . . ? O3 C20 C15 113.3(4) . . ? C19 C20 C15 124.2(4) . . ? O3 C20 Li3 44.7(3) . . ? C19 C20 Li3 154.5(4) . . ? C15 C20 Li3 73.2(3) . . ? N4 C22 C23 127.2(4) . . ? N4 C22 C27 120.3(4) . . ? C23 C22 C27 112.5(4) . . ? N4 C22 Li3 49.0(3) . . ? C23 C22 Li3 109.4(3) . . ? C27 C22 Li3 113.1(3) . . ? N4 C22 Li4 49.9(3) . . ? C23 C22 Li4 159.5(4) . . ? C27 C22 Li4 74.2(3) . . ? Li3 C22 Li4 51.7(2) . . ? C24 C23 C22 123.5(5) . . ? C25 C24 C23 121.8(5) . . ? C24 C25 C26 118.0(4) . . ? C27 C26 C25 121.0(5) . . ? O4 C27 C26 123.7(4) . . ? O4 C27 C22 113.1(4) . . ? C26 C27 C22 123.2(4) . . ? O4 C27 Li4 44.2(3) . . ? C26 C27 Li4 151.8(4) . . ? C22 C27 Li4 74.4(3) . . ? N5 C29 C30 126.3(4) . . ? N5 C29 C34 120.2(4) . . ? C30 C29 C34 113.5(4) . . ? N5 C29 Li2 48.8(3) . . ? C30 C29 Li2 108.2(4) . . ? C34 C29 Li2 112.6(3) . . ? N5 C29 Li5 49.1(3) . . ? C30 C29 Li5 159.0(4) . . ? C34 C29 Li5 74.4(3) . . ? Li2 C29 Li5 51.9(2) . . ? C31 C30 C29 122.9(5) . . ? C32 C31 C30 121.0(5) . . ? C31 C32 C33 118.6(5) . . ? C34 C33 C32 121.2(5) . . ? C33 C34 O5 124.2(5) . . ? C33 C34 C29 122.8(5) . . ? O5 C34 C29 112.9(4) . . ? C33 C34 Li5 153.0(4) . . ? O5 C34 Li5 42.8(2) . . ? C29 C34 Li5 74.8(3) . . ? N6 C36 C37 126.0(4) . . ? N6 C36 C41 121.4(4) . . ? C37 C36 C41 112.6(4) . . ? N6 C36 Li1 50.9(3) . . ? C37 C36 Li1 104.6(4) . . ? C41 C36 Li1 116.1(3) . . ? N6 C36 Li6 50.1(3) . . ? C37 C36 Li6 156.1(4) . . ? C41 C36 Li6 76.2(3) . . ? Li1 C36 Li6 53.0(3) . . ? C38 C37 C36 123.0(5) . . ? C37 C38 C39 122.0(5) . . ? C40 C39 C38 117.7(5) . . ? C41 C40 C39 120.9(5) . . ? C40 C41 O6 123.7(4) . . ? C40 C41 C36 123.7(4) . . ? O6 C41 C36 112.6(4) . . ? C40 C41 Li6 153.1(4) . . ? O6 C41 Li6 44.5(3) . . ? C36 C41 Li6 73.4(3) . . ? C44 C43 Al1 121.9(4) . . ? C43 C44 C45 115.5(5) . . ? C46 C45 C44 110.6(6) . . ? C48 C47 Al2 119.7(3) . . ? C49 C48 C47 116.4(4) . . ? C48 C49 C50 115.3(5) . . ? O7 C51 C52 107.7(6) . . ? C53 C52 C51 102.7(6) . . ? C52 C53 C54 105.3(6) . . ? O7 C54 C53 102.9(6) . . ? O8 C55 C56 105.5(5) . . ? C57 C56 C55 100.8(5) . . ? C58 C57 C56 99.6(6) . . ? O8 C58 C57 108.0(6) . . ? O9 C59 C60 106.3(5) . . ? C61 C60 C59 105.1(5) . . ? C60 C61 C62 103.0(5) . . ? O9 C62 C61 105.8(4) . . ? O10 C63 C64 105.5(6) . . ? C63 C64 C65 104.2(6) . . ? C66 C65 C64 103.1(5) . . ? O10 C66 C65 106.8(6) . . ? O11 C70 C71 108.4(6) . . ? C72 C71 C70 105.3(6) . . ? C71 C72 C73 105.8(7) . . ? C72 C73 O11 104.8(6) . . ? C75 C74 O12 106.7(5) . . ? C76 C75 C74 106.6(6) . . ? C75 C76 C77 105.7(6) . . ? O12 C77 C76 107.5(6) . . ? O13 C78 C79 109.8(6) . . ? C78 C79 C80 101.4(6) . . ? C81 C80 C79 103.5(6) . . ? O13 C81 C80 103.6(6) . . ? O14A C82 O14B 27.8(7) . . ? O14A C82 C83 107.5(10) . . ? O14B C82 C83 103.2(10) . . ? C84 C83 C82 100.7(9) . . ? C83 C84 C85 107.4(11) . . ? O14B C85 C84 105.7(12) . . ? O14B C85 O14A 25.8(6) . . ? C84 C85 O14A 98.1(11) . . ? O14B C85 Li8 38.5(8) . . ? C84 C85 Li8 142.7(9) . . ? O14A C85 Li8 45.6(7) . . ? C87 C86 O15 98.7(9) . . ? C88 C87 C86 121.1(14) . . ? C87 C88 C89 100.3(11) . . ? C88 C89 O15 99.8(8) . . ? O1 Li1 N5 144.6(5) . . ? O1 Li1 N6 120.0(4) . . ? N5 Li1 N6 89.9(3) . . ? O1 Li1 N1 82.7(3) . . ? N5 Li1 N1 107.6(4) . . ? N6 Li1 N1 107.3(4) . . ? O1 Li1 Li5 114.8(4) . . ? N5 Li1 Li5 56.6(3) . . ? N6 Li1 Li5 117.9(4) . . ? N1 Li1 Li5 53.3(3) . . ? O1 Li1 Li6 94.9(4) . . ? N5 Li1 Li6 118.7(4) . . ? N6 Li1 Li6 56.7(3) . . ? N1 Li1 Li6 53.1(3) . . ? Li5 Li1 Li6 93.0(4) . . ? O1 Li1 C36 91.9(3) . . ? N5 Li1 C36 111.2(3) . . ? N6 Li1 C36 30.30(18) . . ? N1 Li1 C36 117.6(4) . . ? Li5 Li1 C36 147.8(4) . . ? Li6 Li1 C36 65.7(3) . . ? O1 Li1 Al2 154.1(4) . . ? N5 Li1 Al2 45.33(18) . . ? N6 Li1 Al2 44.99(17) . . ? N1 Li1 Al2 120.0(3) . . ? Li5 Li1 Al2 90.2(3) . . ? Li6 Li1 Al2 90.4(3) . . ? C36 Li1 Al2 67.3(2) . . ? O1 Li1 C2 29.63(18) . . ? N5 Li1 C2 131.2(4) . . ? N6 Li1 C2 138.0(4) . . ? N1 Li1 C2 57.7(2) . . ? Li5 Li1 C2 85.8(3) . . ? Li6 Li1 C2 90.3(3) . . ? C36 Li1 C2 116.5(3) . . ? Al2 Li1 C2 176.0(4) . . ? O1 Li1 C1 57.9(2) . . ? N5 Li1 C1 118.2(4) . . ? N6 Li1 C1 130.5(4) . . ? N1 Li1 C1 28.86(17) . . ? Li5 Li1 C1 62.9(3) . . ? Li6 Li1 C1 73.9(3) . . ? C36 Li1 C1 126.7(3) . . ? Al2 Li1 C1 147.2(3) . . ? C2 Li1 C1 29.80(16) . . ? O1 Li1 Li2 157.1(4) . . ? N5 Li1 Li2 31.8(2) . . ? N6 Li1 Li2 80.6(3) . . ? N1 Li1 Li2 81.4(3) . . ? Li5 Li1 Li2 42.4(2) . . ? Li6 Li1 Li2 88.7(3) . . ? C36 Li1 Li2 110.1(3) . . ? Al2 Li1 Li2 48.05(17) . . ? C2 Li1 Li2 128.0(3) . . ? C1 Li1 Li2 101.9(3) . . ? O1 Li1 Li3 134.0(4) . . ? N5 Li1 Li3 81.4(3) . . ? N6 Li1 Li3 31.0(2) . . ? N1 Li1 Li3 81.5(3) . . ? Li5 Li1 Li3 88.8(3) . . ? Li6 Li1 Li3 42.5(3) . . ? C36 Li1 Li3 59.1(2) . . ? Al2 Li1 Li3 48.12(17) . . ? C2 Li1 Li3 132.2(3) . . ? C1 Li1 Li3 109.4(3) . . ? Li2 Li1 Li3 59.1(2) . . ? O2 Li2 N4 144.6(4) . . ? O2 Li2 N5 117.7(4) . . ? N4 Li2 N5 90.7(3) . . ? O2 Li2 N2 82.7(3) . . ? N4 Li2 N2 109.8(4) . . ? N5 Li2 N2 107.6(4) . . ? O2 Li2 Li4 116.2(4) . . ? N4 Li2 Li4 57.1(3) . . ? N5 Li2 Li4 119.3(4) . . ? N2 Li2 Li4 54.9(3) . . ? O2 Li2 Li5 94.7(4) . . ? N4 Li2 Li5 119.5(4) . . ? N5 Li2 Li5 56.0(3) . . ? N2 Li2 Li5 53.5(3) . . ? Li4 Li2 Li5 94.3(4) . . ? O2 Li2 Al2 151.8(4) . . ? N4 Li2 Al2 45.52(19) . . ? N5 Li2 Al2 45.56(19) . . ? N2 Li2 Al2 121.7(3) . . ? Li4 Li2 Al2 91.0(3) . . ? Li5 Li2 Al2 90.4(3) . . ? O2 Li2 C29 90.2(3) . . ? N4 Li2 C29 111.2(3) . . ? N5 Li2 C29 29.29(18) . . ? N2 Li2 C29 116.6(3) . . ? Li4 Li2 C29 148.2(4) . . ? Li5 Li2 C29 64.6(3) . . ? Al2 Li2 C29 67.1(2) . . ? O2 Li2 C8 58.0(2) . . ? N4 Li2 C8 120.3(4) . . ? N5 Li2 C8 130.0(4) . . ? N2 Li2 C8 28.76(17) . . ? Li4 Li2 C8 64.5(3) . . ? Li5 Li2 C8 74.2(3) . . ? Al2 Li2 C8 149.2(3) . . ? C29 Li2 C8 125.1(3) . . ? O2 Li2 C9 28.95(18) . . ? N4 Li2 C9 132.9(4) . . ? N5 Li2 C9 136.0(4) . . ? N2 Li2 C9 58.5(2) . . ? Li4 Li2 C9 88.0(3) . . ? Li5 Li2 C9 90.9(3) . . ? Al2 Li2 C9 178.4(4) . . ? C29 Li2 C9 114.4(3) . . ? C8 Li2 C9 30.69(16) . . ? O2 Li2 Li3 158.4(4) . . ? N4 Li2 Li3 31.9(2) . . ? N5 Li2 Li3 82.3(3) . . ? N2 Li2 Li3 83.1(3) . . ? Li4 Li2 Li3 42.3(3) . . ? Li5 Li2 Li3 89.8(3) . . ? Al2 Li2 Li3 48.92(18) . . ? C29 Li2 Li3 110.7(3) . . ? C8 Li2 Li3 103.4(3) . . ? C9 Li2 Li3 130.1(3) . . ? O2 Li2 Li1 132.9(4) . . ? N4 Li2 Li1 82.3(3) . . ? N5 Li2 Li1 31.2(2) . . ? N2 Li2 Li1 82.3(3) . . ? Li4 Li2 Li1 90.0(3) . . ? Li5 Li2 Li1 42.1(3) . . ? Al2 Li2 Li1 48.53(18) . . ? C29 Li2 Li1 58.3(2) . . ? C8 Li2 Li1 109.9(3) . . ? C9 Li2 Li1 132.6(3) . . ? Li3 Li2 Li1 60.6(2) . . ? O3 Li3 N4 116.3(4) . . ? O3 Li3 N6 148.6(4) . . ? N4 Li3 N6 90.1(3) . . ? O3 Li3 N3 81.5(3) . . ? N4 Li3 N3 107.8(4) . . ? N6 Li3 N3 107.7(4) . . ? O3 Li3 Li4 90.7(4) . . ? N4 Li3 Li4 57.0(3) . . ? N6 Li3 Li4 119.2(4) . . ? N3 Li3 Li4 53.3(3) . . ? O3 Li3 Li6 116.0(4) . . ? N4 Li3 Li6 119.1(4) . . ? N6 Li3 Li6 56.8(3) . . ? N3 Li3 Li6 53.3(3) . . ? Li4 Li3 Li6 93.8(4) . . ? O3 Li3 Al2 153.0(4) . . ? N4 Li3 Al2 45.27(19) . . ? N6 Li3 Al2 45.19(18) . . ? N3 Li3 Al2 120.3(3) . . ? Li4 Li3 Al2 91.0(3) . . ? Li6 Li3 Al2 90.7(3) . . ? O3 Li3 C22 89.2(3) . . ? N4 Li3 C22 29.46(18) . . ? N6 Li3 C22 111.1(3) . . ? N3 Li3 C22 117.4(4) . . ? Li4 Li3 C22 65.2(3) . . ? Li6 Li3 C22 148.1(4) . . ? Al2 Li3 C22 67.2(2) . . ? O3 Li3 C15 58.1(2) . . ? N4 Li3 C15 131.9(4) . . ? N6 Li3 C15 117.4(4) . . ? N3 Li3 C15 29.34(18) . . ? Li4 Li3 C15 74.9(3) . . ? Li6 Li3 C15 61.9(3) . . ? Al2 Li3 C15 147.5(3) . . ? C22 Li3 C15 127.8(3) . . ? O3 Li3 C20 29.28(17) . . ? N4 Li3 C20 136.4(4) . . ? N6 Li3 C20 132.9(4) . . ? N3 Li3 C20 58.2(2) . . ? Li4 Li3 C20 89.3(3) . . ? Li6 Li3 C20 86.9(3) . . ? Al2 Li3 C20 177.7(3) . . ? C22 Li3 C20 115.0(3) . . ? C15 Li3 C20 30.60(17) . . ? O3 Li3 Li2 129.6(4) . . ? N4 Li3 Li2 31.5(2) . . ? N6 Li3 Li2 81.8(3) . . ? N3 Li3 Li2 81.5(3) . . ? Li4 Li3 Li2 42.5(3) . . ? Li6 Li3 Li2 89.7(3) . . ? Al2 Li3 Li2 48.67(18) . . ? C22 Li3 Li2 58.5(2) . . ? C15 Li3 Li2 110.0(3) . . ? C20 Li3 Li2 131.4(3) . . ? O3 Li3 Li1 158.6(4) . . ? N4 Li3 Li1 81.7(3) . . ? N6 Li3 Li1 31.2(2) . . ? N3 Li3 Li1 81.7(3) . . ? Li4 Li3 Li1 90.0(3) . . ? Li6 Li3 Li1 42.6(3) . . ? Al2 Li3 Li1 48.36(17) . . ? C22 Li3 Li1 110.4(3) . . ? C15 Li3 Li1 101.5(3) . . ? C20 Li3 Li1 129.3(3) . . ? Li2 Li3 Li1 60.3(2) . . ? O4 Li4 N3 147.7(5) . . ? O4 Li4 N2 115.1(4) . . ? N3 Li4 N2 91.0(3) . . ? O4 Li4 N4 82.0(3) . . ? N3 Li4 N4 109.0(4) . . ? N2 Li4 N4 107.9(4) . . ? O4 Li4 Li3 116.5(4) . . ? N3 Li4 Li3 57.1(3) . . ? N2 Li4 Li3 120.6(4) . . ? N4 Li4 Li3 54.5(3) . . ? O4 Li4 Li2 91.3(4) . . ? N3 Li4 Li2 120.0(4) . . ? N2 Li4 Li2 56.4(3) . . ? N4 Li4 Li2 53.6(3) . . ? Li3 Li4 Li2 95.2(4) . . ? O4 Li4 Al1 151.1(4) . . ? N3 Li4 Al1 45.59(19) . . ? N2 Li4 Al1 45.81(19) . . ? N4 Li4 Al1 121.8(4) . . ? Li3 Li4 Al1 91.9(3) . . ? Li2 Li4 Al1 91.2(3) . . ? O4 Li4 C27 29.15(18) . . ? N3 Li4 C27 133.1(4) . . ? N2 Li4 C27 135.6(4) . . ? N4 Li4 C27 59.0(2) . . ? Li3 Li4 C27 87.6(3) . . ? Li2 Li4 C27 90.3(3) . . ? Al1 Li4 C27 178.4(4) . . ? O4 Li4 C22 58.3(2) . . ? N3 Li4 C22 119.1(4) . . ? N2 Li4 C22 130.7(4) . . ? N4 Li4 C22 28.97(18) . . ? Li3 Li4 C22 63.1(3) . . ? Li2 Li4 C22 74.5(3) . . ? Al1 Li4 C22 149.1(4) . . ? C27 Li4 C22 31.33(17) . . ? O4 Li4 C8 88.8(3) . . ? N3 Li4 C8 111.0(4) . . ? N2 Li4 C8 28.45(18) . . ? N4 Li4 C8 116.7(4) . . ? Li3 Li4 C8 148.7(4) . . ? Li2 Li4 C8 64.3(3) . . ? Al1 Li4 C8 66.6(2) . . ? C27 Li4 C8 114.4(3) . . ? C22 Li4 C8 126.2(3) . . ? O4 Li4 Li6 160.1(4) . . ? N3 Li4 Li6 31.3(2) . . ? N2 Li4 Li6 82.2(3) . . ? N4 Li4 Li6 83.2(3) . . ? Li3 Li4 Li6 43.6(3) . . ? Li2 Li4 Li6 90.6(3) . . ? Al1 Li4 Li6 48.6(2) . . ? C27 Li4 Li6 131.1(3) . . ? C22 Li4 Li6 103.3(3) . . ? C8 Li4 Li6 109.8(3) . . ? O4 Li4 Li5 130.6(4) . . ? N3 Li4 Li5 81.6(3) . . ? N2 Li4 Li5 31.9(2) . . ? N4 Li4 Li5 82.2(3) . . ? Li3 Li4 Li5 90.4(3) . . ? Li2 Li4 Li5 43.1(3) . . ? Al1 Li4 Li5 48.55(19) . . ? C27 Li4 Li5 132.9(3) . . ? C22 Li4 Li5 110.2(3) . . ? C8 Li4 Li5 58.3(2) . . ? Li6 Li4 Li5 59.8(2) . . ? O5 Li5 N1 117.8(4) . . ? O5 Li5 N2 143.7(4) . . ? N1 Li5 N2 91.5(4) . . ? O5 Li5 N5 82.4(3) . . ? N1 Li5 N5 109.0(4) . . ? N2 Li5 N5 109.2(4) . . ? O5 Li5 Li1 93.3(4) . . ? N1 Li5 Li1 57.4(3) . . ? N2 Li5 Li1 121.7(4) . . ? N5 Li5 Li1 53.9(3) . . ? O5 Li5 Li2 115.6(4) . . ? N1 Li5 Li2 120.3(4) . . ? N2 Li5 Li2 56.4(3) . . ? N5 Li5 Li2 54.8(3) . . ? Li1 Li5 Li2 95.5(4) . . ? O5 Li5 Al1 152.3(4) . . ? N1 Li5 Al1 45.9(2) . . ? N2 Li5 Al1 45.94(19) . . ? N5 Li5 Al1 122.1(3) . . ? Li1 Li5 Al1 92.2(3) . . ? Li2 Li5 Al1 90.8(3) . . ? O5 Li5 C1 90.4(3) . . ? N1 Li5 C1 29.38(17) . . ? N2 Li5 C1 111.7(4) . . ? N5 Li5 C1 118.2(3) . . ? Li1 Li5 C1 65.5(3) . . ? Li2 Li5 C1 149.4(4) . . ? Al1 Li5 C1 67.4(2) . . ? O5 Li5 C34 29.06(19) . . ? N1 Li5 C34 137.7(4) . . ? N2 Li5 C34 130.6(4) . . ? N5 Li5 C34 58.7(2) . . ? Li1 Li5 C34 90.9(3) . . ? Li2 Li5 C34 87.1(3) . . ? Al1 Li5 C34 176.4(3) . . ? C1 Li5 C34 115.6(3) . . ? O5 Li5 C29 58.0(2) . . ? N1 Li5 C29 132.1(4) . . ? N2 Li5 C29 118.3(3) . . ? N5 Li5 C29 29.00(18) . . ? Li1 Li5 C29 74.8(3) . . ? Li2 Li5 C29 63.5(3) . . ? Al1 Li5 C29 149.1(3) . . ? C1 Li5 C29 127.3(3) . . ? C34 Li5 C29 30.80(16) . . ? O5 Li5 Li6 133.4(4) . . ? N1 Li5 Li6 31.9(2) . . ? N2 Li5 Li6 82.8(3) . . ? N5 Li5 Li6 83.0(3) . . ? Li1 Li5 Li6 43.8(3) . . ? Li2 Li5 Li6 90.4(3) . . ? Al1 Li5 Li6 48.66(19) . . ? C1 Li5 Li6 59.2(2) . . ? C34 Li5 Li6 134.2(3) . . ? C29 Li5 Li6 111.1(3) . . ? O5 Li5 Li4 158.2(4) . . ? N1 Li5 Li4 82.2(3) . . ? N2 Li5 Li4 32.6(2) . . ? N5 Li5 Li4 82.9(3) . . ? Li1 Li5 Li4 90.8(3) . . ? Li2 Li5 Li4 42.6(3) . . ? Al1 Li5 Li4 48.57(18) . . ? C1 Li5 Li4 110.8(3) . . ? C34 Li5 Li4 129.6(3) . . ? C29 Li5 Li4 102.8(3) . . ? Li6 Li5 Li4 59.9(2) . . ? O6 Li6 N3 117.4(4) . . ? O6 Li6 N1 147.2(4) . . ? N3 Li6 N1 91.2(4) . . ? O6 Li6 N6 80.0(3) . . ? N3 Li6 N6 107.1(4) . . ? N1 Li6 N6 108.1(4) . . ? O6 Li6 Li3 90.8(4) . . ? N3 Li6 Li3 56.0(3) . . ? N1 Li6 Li3 120.1(4) . . ? N6 Li6 Li3 53.6(3) . . ? O6 Li6 Li1 113.8(4) . . ? N3 Li6 Li1 119.8(4) . . ? N1 Li6 Li1 56.9(3) . . ? N6 Li6 Li1 53.8(3) . . ? Li3 Li6 Li1 94.9(4) . . ? O6 Li6 Al1 154.2(4) . . ? N3 Li6 Al1 45.7(2) . . ? N1 Li6 Al1 46.0(2) . . ? N6 Li6 Al1 121.0(3) . . ? Li3 Li6 Al1 91.1(3) . . ? Li1 Li6 Al1 91.8(3) . . ? O6 Li6 C15 90.0(3) . . ? N3 Li6 C15 30.19(19) . . ? N1 Li6 C15 112.3(4) . . ? N6 Li6 C15 117.0(4) . . ? Li3 Li6 C15 64.7(3) . . ? Li1 Li6 C15 149.5(4) . . ? Al1 Li6 C15 67.7(2) . . ? O6 Li6 C36 57.0(2) . . ? N3 Li6 C36 131.0(4) . . ? N1 Li6 C36 116.8(4) . . ? N6 Li6 C36 28.77(18) . . ? Li3 Li6 C36 75.1(3) . . ? Li1 Li6 C36 61.2(3) . . ? Al1 Li6 C36 147.6(3) . . ? C15 Li6 C36 127.3(4) . . ? O6 Li6 C41 28.63(18) . . ? N3 Li6 C41 136.9(4) . . ? N1 Li6 C41 131.2(4) . . ? N6 Li6 C41 57.6(2) . . ? Li3 Li6 C41 90.0(3) . . ? Li1 Li6 C41 85.3(3) . . ? Al1 Li6 C41 177.0(4) . . ? C15 Li6 C41 115.3(3) . . ? C36 Li6 C41 30.43(16) . . ? O6 Li6 Li5 156.9(4) . . ? N3 Li6 Li5 81.8(3) . . ? N1 Li6 Li5 31.8(2) . . ? N6 Li6 Li5 82.0(3) . . ? Li3 Li6 Li5 90.1(3) . . ? Li1 Li6 Li5 43.2(3) . . ? Al1 Li6 Li5 48.86(19) . . ? C15 Li6 Li5 111.1(3) . . ? C36 Li6 Li5 101.1(3) . . ? C41 Li6 Li5 128.3(3) . . ? O6 Li6 Li4 130.3(4) . . ? N3 Li6 Li4 30.8(2) . . ? N1 Li6 Li4 82.5(3) . . ? N6 Li6 Li4 81.8(3) . . ? Li3 Li6 Li4 42.6(3) . . ? Li1 Li6 Li4 90.7(3) . . ? Al1 Li6 Li4 48.79(19) . . ? C15 Li6 Li4 58.8(2) . . ? C36 Li6 Li4 109.9(3) . . ? C41 Li6 Li4 131.9(3) . . ? Li5 Li6 Li4 60.3(2) . . ? O9 Li7 O8 111.0(5) . . ? O9 Li7 O7 113.5(5) . . ? O8 Li7 O7 109.7(5) . . ? O9 Li7 O10 105.7(5) . . ? O8 Li7 O10 110.6(5) . . ? O7 Li7 O10 106.2(5) . . ? O14B Li8 O13 122.5(8) . . ? O14B Li8 O12 97.5(6) . . ? O13 Li8 O12 105.9(5) . . ? O14B Li8 O14A 19.4(6) . . ? O13 Li8 O14A 103.9(8) . . ? O12 Li8 O14A 110.4(6) . . ? O14B Li8 O11 107.2(6) . . ? O13 Li8 O11 103.5(5) . . ? O12 Li8 O11 121.9(7) . . ? O14A Li8 O11 109.5(6) . . ? O14B Li8 C85 30.2(5) . . ? O13 Li8 C85 105.3(7) . . ? O12 Li8 C85 79.0(6) . . ? O14A Li8 C85 32.6(5) . . ? O11 Li8 C85 137.3(6) . . ? C1 N1 Al1 129.6(3) . . ? C1 N1 Li5 103.3(3) . . ? Al1 N1 Li5 83.8(3) . . ? C1 N1 Li6 131.5(4) . . ? Al1 N1 Li6 83.4(3) . . ? Li5 N1 Li6 116.3(3) . . ? C1 N1 Li1 101.7(4) . . ? Al1 N1 Li1 126.6(3) . . ? Li5 N1 Li1 69.3(3) . . ? Li6 N1 Li1 70.1(3) . . ? C8 N2 Al1 129.8(3) . . ? C8 N2 Li5 131.5(4) . . ? Al1 N2 Li5 83.6(3) . . ? C8 N2 Li4 104.2(4) . . ? Al1 N2 Li4 82.7(3) . . ? Li5 N2 Li4 115.5(4) . . ? C8 N2 Li2 102.1(3) . . ? Al1 N2 Li2 125.7(3) . . ? Li5 N2 Li2 70.1(3) . . ? Li4 N2 Li2 68.7(3) . . ? C15 N3 Al1 128.9(3) . . ? C15 N3 Li4 132.6(4) . . ? Al1 N3 Li4 84.8(3) . . ? C15 N3 Li6 100.2(4) . . ? Al1 N3 Li6 83.7(3) . . ? Li4 N3 Li6 117.9(4) . . ? C15 N3 Li3 100.6(4) . . ? Al1 N3 Li3 127.8(3) . . ? Li4 N3 Li3 69.6(3) . . ? Li6 N3 Li3 70.7(3) . . ? C22 N4 Al2 130.6(3) . . ? C22 N4 Li2 131.4(4) . . ? Al2 N4 Li2 84.4(3) . . ? C22 N4 Li3 101.6(3) . . ? Al2 N4 Li3 84.1(3) . . ? Li2 N4 Li3 116.6(3) . . ? C22 N4 Li4 101.1(4) . . ? Al2 N4 Li4 125.7(3) . . ? Li2 N4 Li4 69.3(3) . . ? Li3 N4 Li4 68.5(3) . . ? C29 N5 Al2 129.9(3) . . ? C29 N5 Li1 131.7(4) . . ? Al2 N5 Li1 84.6(3) . . ? C29 N5 Li2 101.9(4) . . ? Al2 N5 Li2 82.8(3) . . ? Li1 N5 Li2 117.0(4) . . ? C29 N5 Li5 101.9(4) . . ? Al2 N5 Li5 125.5(3) . . ? Li1 N5 Li5 69.5(3) . . ? Li2 N5 Li5 69.2(3) . . ? C36 N6 Al2 129.5(3) . . ? C36 N6 Li3 133.6(4) . . ? Al2 N6 Li3 84.1(3) . . ? C36 N6 Li1 98.8(3) . . ? Al2 N6 Li1 84.3(3) . . ? Li3 N6 Li1 117.8(4) . . ? C36 N6 Li6 101.2(3) . . ? Al2 N6 Li6 126.2(3) . . ? Li3 N6 Li6 69.6(3) . . ? Li1 N6 Li6 69.5(3) . . ? C7 O1 C2 117.8(4) . . ? C7 O1 Li1 134.8(4) . . ? C2 O1 Li1 107.2(4) . . ? C9 O2 C14 117.3(4) . . ? C9 O2 Li2 108.7(4) . . ? C14 O2 Li2 133.2(4) . . ? C20 O3 C21 117.9(4) . . ? C20 O3 Li3 106.0(3) . . ? C21 O3 Li3 132.2(4) . . ? C27 O4 C28 117.2(4) . . ? C27 O4 Li4 106.7(4) . . ? C28 O4 Li4 135.1(4) . . ? C34 O5 C35 117.5(4) . . ? C34 O5 Li5 108.2(3) . . ? C35 O5 Li5 131.3(4) . . ? C41 O6 C42 117.3(4) . . ? C41 O6 Li6 106.8(4) . . ? C42 O6 Li6 134.3(4) . . ? C51 O7 C54 109.1(5) . . ? C51 O7 Li7 129.2(5) . . ? C54 O7 Li7 120.1(5) . . ? C58 O8 C55 110.1(5) . . ? C58 O8 Li7 129.3(5) . . ? C55 O8 Li7 117.6(5) . . ? C62 O9 C59 108.2(4) . . ? C62 O9 Li7 125.5(4) . . ? C59 O9 Li7 126.1(5) . . ? C66 O10 C63 104.0(5) . . ? C66 O10 Li7 123.8(5) . . ? C63 O10 Li7 120.9(5) . . ? C70 O11 C73 106.9(5) . . ? C70 O11 Li8 120.6(5) . . ? C73 O11 Li8 126.7(6) . . ? C77 O12 C74 107.9(5) . . ? C77 O12 Li8 119.3(5) . . ? C74 O12 Li8 132.8(5) . . ? C78 O13 C81 100.6(5) . . ? C78 O13 Li8 134.9(6) . . ? C81 O13 Li8 123.8(6) . . ? C86 O15 C89 98.0(9) . . ? C82 O14A C85 112.3(14) . . ? C82 O14A Li8 126.9(9) . . ? C85 O14A Li8 101.8(9) . . ? C82 O14B C85 108.2(13) . . ? C82 O14B Li8 132.3(10) . . ? C85 O14B Li8 111.3(11) . . ? _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 70.04 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 0.892 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.097 #===END data_xanderm _database_code_CSD 214486 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H54 B2 Li4 N4 O7' _chemical_formula_weight 896.39 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' O O 0.0106 0.0060 '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 16.980(3) _cell_length_b 14.215(3) _cell_length_c 21.294(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.21(3) _cell_angle_gamma 90.00 _cell_volume 4909.6(17) _cell_formula_units_Z 4 _cell_measurement_temperature 373(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Blocks _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1888 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.867524 _exptl_absorpt_correction_T_max 0.987945 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'SMART (Bruker, 2001)' _diffrn_detector_area_resol_mean 'frames each covering 0.3\% in\w' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27513 _diffrn_reflns_av_R_equivalents 0.0288 _diffrn_reflns_av_sigmaI/netI 0.0232 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 27.50 _reflns_number_total 5640 _reflns_number_gt 4459 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.0981P)^2^+1.2470P] 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 5640 _refine_ls_number_parameters 328 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1536 _refine_ls_wR_factor_gt 0.1459 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O3 O 0.12357(6) 0.91841(7) 0.36322(5) 0.0223(2) Uani 1 1 d . . . O1 O 0.10353(6) 1.13333(7) 0.29319(5) 0.0226(2) Uani 1 1 d . . . O2 O -0.05302(6) 0.69655(7) 0.16291(5) 0.0239(2) Uani 1 1 d . . . N1 N 0.06507(7) 0.99623(8) 0.20586(6) 0.0192(3) Uani 1 1 d . . . N2 N 0.06315(7) 0.82499(8) 0.20769(6) 0.0204(3) Uani 1 1 d . . . C1 C 0.14069(9) 0.89956(10) 0.13109(7) 0.0201(3) Uani 1 1 d . . . C8 C 0.09530(9) 1.16057(10) 0.22880(7) 0.0204(3) Uani 1 1 d . . . C19 C 0.02781(9) 0.66295(10) 0.17873(7) 0.0214(3) Uani 1 1 d . . . C15 C 0.17036(9) 0.70433(11) 0.21305(7) 0.0226(3) Uani 1 1 d . . . H15 H 0.2123 0.7488 0.2256 0.027 Uiso 1 1 calc R . . C12 C 0.06728(9) 1.10964(11) 0.11727(7) 0.0230(3) Uani 1 1 d . . . H12 H 0.0550 1.0629 0.0853 0.028 Uiso 1 1 calc R . . C14 C 0.08830(9) 0.73437(10) 0.19869(7) 0.0200(3) Uani 1 1 d . . . C7 C 0.07706(8) 1.08477(10) 0.18299(7) 0.0188(3) Uani 1 1 d . . . C5 C 0.15344(11) 0.82603(11) 0.03063(8) 0.0285(3) Uani 1 1 d . . . H5 H 0.1312 0.7873 -0.0055 0.034 Uiso 1 1 calc R . . C3 C 0.26102(11) 0.92538(11) 0.09301(10) 0.0336(4) Uani 1 1 d . . . H3 H 0.3124 0.9532 0.0996 0.040 Uiso 1 1 calc R . . C6 C 0.11060(9) 0.84126(11) 0.07601(7) 0.0234(3) Uani 1 1 d . . . H6 H 0.0600 0.8117 0.0697 0.028 Uiso 1 1 calc R . . B1 B 0.08951(9) 0.90928(11) 0.18340(8) 0.0184(3) Uani 1 1 d . . . C17 C 0.13019(10) 0.54262(11) 0.19139(8) 0.0279(3) Uani 1 1 d . . . H17 H 0.1442 0.4796 0.1897 0.034 Uiso 1 1 calc R . . C16 C 0.19132(10) 0.61049(11) 0.20927(8) 0.0257(3) Uani 1 1 d . . . H16 H 0.2464 0.5932 0.2187 0.031 Uiso 1 1 calc R . . C13 C 0.12537(11) 1.20421(12) 0.34310(8) 0.0310(4) Uani 1 1 d . . . H13A H 0.1768 1.2325 0.3433 0.047 Uiso 1 1 calc R . . H13B H 0.1308 1.1762 0.3852 0.047 Uiso 1 1 calc R . . H13C H 0.0831 1.2515 0.3343 0.047 Uiso 1 1 calc R . . C2 C 0.21681(10) 0.94184(11) 0.13798(8) 0.0265(3) Uani 1 1 d . . . H2 H 0.2388 0.9820 0.1733 0.032 Uiso 1 1 calc R . . C9 C 0.10360(10) 1.25216(11) 0.21085(8) 0.0265(3) Uani 1 1 d . . . H9 H 0.1157 1.2996 0.2423 0.032 Uiso 1 1 calc R . . C20 C -0.11818(10) 0.62868(12) 0.14691(8) 0.0282(3) Uani 1 1 d . . . H20A H -0.1179 0.5957 0.1076 0.042 Uiso 1 1 calc R . . H20B H -0.1701 0.6601 0.1399 0.042 Uiso 1 1 calc R . . H20C H -0.1103 0.5847 0.1825 0.042 Uiso 1 1 calc R . . C18 C 0.04766(10) 0.56894(11) 0.17588(8) 0.0265(3) Uani 1 1 d . . . H18 H 0.0063 0.5238 0.1637 0.032 Uiso 1 1 calc R . . C11 C 0.07540(10) 1.20205(11) 0.09862(8) 0.0282(3) Uani 1 1 d . . . H11 H 0.0684 1.2160 0.0546 0.034 Uiso 1 1 calc R . . C10 C 0.09372(11) 1.27322(11) 0.14477(8) 0.0311(4) Uani 1 1 d . . . H10 H 0.0995 1.3348 0.1320 0.037 Uiso 1 1 calc R . . C32 C 0.17910(12) 0.86095(14) 0.46972(9) 0.0386(4) Uani 1 1 d . . . H32A H 0.1627 0.7953 0.4654 0.046 Uiso 1 1 calc R . . H32B H 0.1935 0.8789 0.5157 0.046 Uiso 1 1 calc R . . C30 C 0.21177(10) 0.91080(14) 0.37239(9) 0.0353(4) Uani 1 1 d . . . H30A H 0.2343 0.9713 0.3654 0.042 Uiso 1 1 calc R . . H30B H 0.2225 0.8658 0.3417 0.042 Uiso 1 1 calc R . . C33 C 0.11223(10) 0.92264(12) 0.42831(7) 0.0281(3) Uani 1 1 d . . . H33A H 0.0583 0.8991 0.4274 0.034 Uiso 1 1 calc R . . H33B H 0.1181 0.9866 0.4449 0.034 Uiso 1 1 calc R . . C4 C 0.22914(11) 0.86835(12) 0.03915(9) 0.0314(4) Uani 1 1 d . . . H4 H 0.2582 0.8585 0.0089 0.038 Uiso 1 1 calc R . . C31 C 0.24982(12) 0.8784(2) 0.44193(11) 0.0541(6) Uani 1 1 d . . . H31A H 0.2864 0.9262 0.4672 0.065 Uiso 1 1 calc R . . H31B H 0.2812 0.8211 0.4428 0.065 Uiso 1 1 calc R . . Li1 Li 0.05887(16) 1.00874(18) 0.29782(12) 0.0235(5) Uani 1 1 d . . . Li2 Li 0.05646(15) 0.82169(18) 0.30110(12) 0.0238(5) Uani 1 1 d . . . C40 C 0.03085(16) 0.42460(18) 0.99585(11) 0.0585(6) Uani 1 1 d . . . C41 C 0.0763(2) 0.4993(3) 0.97082(18) 0.0360(10) Uani 0.50 1 d P . . O4 O 0.0584(4) 0.5785(6) 0.9994(3) 0.116(2) Uani 0.50 1 d P . . C42 C 0.0500(4) 0.5164(4) 0.9949(4) 0.0674(18) Uani 0.50 1 d P . . 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 O3 0.0183(5) 0.0295(6) 0.0194(5) 0.0038(4) 0.0062(4) -0.0004(4) O1 0.0271(6) 0.0239(5) 0.0173(5) -0.0037(4) 0.0070(4) -0.0037(4) O2 0.0190(5) 0.0240(5) 0.0285(5) -0.0038(4) 0.0065(4) -0.0021(4) N1 0.0207(6) 0.0195(6) 0.0187(6) -0.0008(4) 0.0080(5) -0.0020(4) N2 0.0223(6) 0.0195(6) 0.0226(6) -0.0016(5) 0.0114(5) 0.0002(5) C1 0.0237(7) 0.0178(6) 0.0214(7) 0.0015(5) 0.0105(6) 0.0004(5) C8 0.0191(7) 0.0236(7) 0.0187(7) -0.0006(5) 0.0059(5) -0.0015(5) C19 0.0211(7) 0.0235(7) 0.0208(7) -0.0023(5) 0.0082(6) 0.0003(6) C15 0.0215(7) 0.0241(7) 0.0249(7) -0.0013(6) 0.0108(6) -0.0022(6) C12 0.0267(8) 0.0234(7) 0.0193(7) -0.0019(5) 0.0076(6) -0.0022(6) C14 0.0244(7) 0.0202(7) 0.0180(6) -0.0010(5) 0.0104(5) -0.0012(5) C7 0.0165(6) 0.0205(7) 0.0198(7) -0.0016(5) 0.0060(5) -0.0016(5) C5 0.0401(9) 0.0267(8) 0.0207(7) -0.0017(6) 0.0122(6) 0.0031(7) C3 0.0335(9) 0.0265(8) 0.0499(11) -0.0022(7) 0.0264(8) -0.0053(7) C6 0.0238(7) 0.0266(7) 0.0200(7) -0.0011(6) 0.0068(6) -0.0013(6) B1 0.0161(7) 0.0226(8) 0.0165(7) -0.0027(6) 0.0045(6) -0.0013(6) C17 0.0320(8) 0.0205(7) 0.0324(8) -0.0038(6) 0.0110(7) 0.0025(6) C16 0.0238(8) 0.0269(8) 0.0284(8) -0.0023(6) 0.0109(6) 0.0033(6) C13 0.0392(9) 0.0314(8) 0.0226(7) -0.0092(6) 0.0094(7) -0.0049(7) C2 0.0279(8) 0.0230(7) 0.0321(8) -0.0067(6) 0.0142(6) -0.0052(6) C9 0.0302(8) 0.0222(7) 0.0268(8) -0.0053(6) 0.0082(6) -0.0055(6) C20 0.0233(8) 0.0309(8) 0.0297(8) -0.0049(6) 0.0069(6) -0.0072(6) C18 0.0276(8) 0.0222(7) 0.0295(8) -0.0063(6) 0.0083(6) -0.0047(6) C11 0.0356(9) 0.0281(8) 0.0219(7) 0.0035(6) 0.0099(6) -0.0023(6) C10 0.0412(10) 0.0216(7) 0.0310(8) 0.0036(6) 0.0112(7) -0.0048(7) C32 0.0391(10) 0.0504(11) 0.0251(8) 0.0091(8) 0.0077(7) 0.0065(8) C30 0.0191(8) 0.0529(11) 0.0352(9) 0.0102(8) 0.0101(7) -0.0009(7) C33 0.0262(8) 0.0395(9) 0.0192(7) -0.0003(6) 0.0074(6) -0.0022(7) C4 0.0420(10) 0.0276(8) 0.0338(9) 0.0046(7) 0.0255(7) 0.0068(7) C31 0.0245(9) 0.0933(18) 0.0418(11) 0.0178(11) 0.0057(8) 0.0088(10) Li1 0.0244(13) 0.0265(13) 0.0193(12) 0.0014(10) 0.0062(10) -0.0011(10) Li2 0.0232(12) 0.0269(13) 0.0230(12) 0.0006(10) 0.0094(10) -0.0009(10) C40 0.0657(15) 0.0699(16) 0.0419(12) 0.0209(11) 0.0190(11) 0.0155(12) C41 0.033(2) 0.060(3) 0.0242(17) -0.0080(16) 0.0222(15) 0.0056(17) O4 0.094(4) 0.172(6) 0.073(3) 0.002(4) 0.010(3) -0.013(4) C42 0.065(4) 0.042(3) 0.087(5) -0.013(3) 0.009(3) -0.022(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 O3 C33 1.4559(18) . ? O3 C30 1.4560(19) . ? O3 Li1 1.972(3) . ? O3 Li2 2.012(3) . ? O1 C8 1.3913(17) . ? O1 C13 1.4315(18) . ? O1 Li1 1.940(3) . ? O2 C19 1.3971(18) . ? O2 C20 1.4310(18) . ? O2 Li2 1.945(3) 2 ? N1 C7 1.3862(18) . ? N1 B1 1.4304(19) . ? N1 Li1 2.000(3) . ? N1 Li1 2.090(3) 2 ? N2 C14 1.3881(18) . ? N2 B1 1.429(2) . ? N2 Li2 1.984(3) 2 ? N2 Li2 2.026(3) . ? C1 C2 1.393(2) . ? C1 C6 1.403(2) . ? C1 B1 1.609(2) . ? C8 C9 1.376(2) . ? C8 C7 1.4246(19) . ? C8 Li1 2.782(3) . ? C19 C18 1.384(2) . ? C19 C14 1.417(2) . ? C19 Li2 2.773(3) 2 ? C15 C16 1.389(2) . ? C15 C14 1.402(2) . ? C12 C11 1.391(2) . ? C12 C7 1.405(2) . ? C14 Li2 2.699(3) . ? C14 Li2 2.755(3) 2 ? C7 Li1 2.687(3) 2 ? C7 Li1 2.773(3) . ? C5 C4 1.382(3) . ? C5 C6 1.388(2) . ? C3 C4 1.378(3) . ? C3 C2 1.400(2) . ? C17 C16 1.385(2) . ? C17 C18 1.393(2) . ? C9 C10 1.399(2) . ? C11 C10 1.380(2) . ? C32 C33 1.498(2) . ? C32 C31 1.508(3) . ? C30 C31 1.502(3) . ? Li1 N1 2.090(3) 2 ? Li1 Li1 2.395(5) 2 ? Li1 Li2 2.660(4) . ? Li1 C7 2.687(3) 2 ? Li2 O2 1.945(3) 2 ? Li2 N2 1.984(3) 2 ? Li2 Li2 2.438(5) 2 ? Li2 C14 2.755(3) 2 ? Li2 C19 2.773(3) 2 ? C40 C42 1.347(6) . ? C40 C41 1.500(5) . ? C40 O4 1.550(7) 5_567 ? C40 C42 1.669(9) 5_567 ? C41 O4 1.355(8) . ? O4 C40 1.550(7) 5_567 ? C42 C40 1.669(9) 5_567 ? C42 C42 1.833(15) 5_567 ? 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 C33 O3 C30 107.21(12) . . ? C33 O3 Li1 116.25(12) . . ? C30 O3 Li1 118.63(12) . . ? C33 O3 Li2 116.45(11) . . ? C30 O3 Li2 113.43(12) . . ? Li1 O3 Li2 83.79(11) . . ? C8 O1 C13 117.65(12) . . ? C8 O1 Li1 112.17(11) . . ? C13 O1 Li1 128.60(12) . . ? C19 O2 C20 117.52(12) . . ? C19 O2 Li2 111.08(11) . 2 ? C20 O2 Li2 126.82(12) . 2 ? C7 N1 B1 125.44(12) . . ? C7 N1 Li1 108.60(11) . . ? B1 N1 Li1 120.58(12) . . ? C7 N1 Li1 99.24(11) . 2 ? B1 N1 Li1 116.71(12) . 2 ? Li1 N1 Li1 71.64(12) . 2 ? C14 N2 B1 125.89(12) . . ? C14 N2 Li2 108.26(12) . 2 ? B1 N2 Li2 114.04(12) . 2 ? C14 N2 Li2 102.88(11) . . ? B1 N2 Li2 119.30(12) . . ? Li2 N2 Li2 74.87(12) 2 . ? C2 C1 C6 116.10(13) . . ? C2 C1 B1 124.36(13) . . ? C6 C1 B1 119.46(13) . . ? C9 C8 O1 123.27(13) . . ? C9 C8 C7 123.01(13) . . ? O1 C8 C7 113.72(12) . . ? C9 C8 Li1 159.72(12) . . ? O1 C8 Li1 40.24(8) . . ? C7 C8 Li1 74.79(10) . . ? C18 C19 O2 123.66(13) . . ? C18 C19 C14 122.72(14) . . ? O2 C19 C14 113.62(12) . . ? C18 C19 Li2 159.43(12) . 2 ? O2 C19 Li2 40.88(8) . 2 ? C14 C19 Li2 74.45(10) . 2 ? C16 C15 C14 122.35(14) . . ? C11 C12 C7 121.97(14) . . ? N2 C14 C15 125.39(13) . . ? N2 C14 C19 118.74(13) . . ? C15 C14 C19 115.64(13) . . ? N2 C14 Li2 47.03(8) . . ? C15 C14 Li2 112.81(11) . . ? C19 C14 Li2 105.73(10) . . ? N2 C14 Li2 43.15(9) . 2 ? C15 C14 Li2 165.16(12) . 2 ? C19 C14 Li2 75.84(10) . 2 ? Li2 C14 Li2 53.09(10) . 2 ? N1 C7 C12 126.30(13) . . ? N1 C7 C8 118.10(12) . . ? C12 C7 C8 115.44(13) . . ? N1 C7 Li1 50.16(9) . 2 ? C12 C7 Li1 113.52(11) . 2 ? C8 C7 Li1 102.86(10) . 2 ? N1 C7 Li1 43.12(8) . . ? C12 C7 Li1 164.87(12) . . ? C8 C7 Li1 75.48(10) . . ? Li1 C7 Li1 52.00(10) 2 . ? C4 C5 C6 119.98(15) . . ? C4 C3 C2 120.62(16) . . ? C5 C6 C1 122.54(14) . . ? N2 B1 N1 116.79(13) . . ? N2 B1 C1 118.03(12) . . ? N1 B1 C1 125.12(12) . . ? C16 C17 C18 119.84(14) . . ? C17 C16 C15 120.05(14) . . ? C1 C2 C3 121.62(15) . . ? C8 C9 C10 119.36(14) . . ? C19 C18 C17 119.36(14) . . ? C10 C11 C12 120.63(14) . . ? C11 C10 C9 119.59(15) . . ? C33 C32 C31 103.04(15) . . ? O3 C30 C31 106.28(14) . . ? O3 C33 C32 104.21(13) . . ? C3 C4 C5 119.12(15) . . ? C30 C31 C32 106.09(15) . . ? O1 Li1 O3 119.06(13) . . ? O1 Li1 N1 84.08(11) . . ? O3 Li1 N1 116.99(13) . . ? O1 Li1 N1 118.69(13) . 2 ? O3 Li1 N1 108.38(12) . 2 ? N1 Li1 N1 107.45(12) . 2 ? O1 Li1 Li1 101.37(9) . 2 ? O3 Li1 Li1 138.67(8) . 2 ? N1 Li1 Li1 55.93(10) . 2 ? N1 Li1 Li1 52.42(10) 2 2 ? O1 Li1 Li2 157.33(14) . . ? O3 Li1 Li2 48.74(8) . . ? N1 Li1 Li2 86.70(11) . . ? N1 Li1 Li2 83.84(10) 2 . ? Li1 Li1 Li2 90.39(8) 2 . ? O1 Li1 C7 90.39(10) . 2 ? O3 Li1 C7 118.59(11) . 2 ? N1 Li1 C7 118.76(12) . 2 ? N1 Li1 C7 30.61(6) 2 2 ? Li1 Li1 C7 65.84(11) 2 2 ? Li2 Li1 C7 112.17(11) . 2 ? O1 Li1 C7 56.79(7) . . ? O3 Li1 C7 133.81(12) . . ? N1 Li1 C7 28.28(6) . . ? N1 Li1 C7 111.95(11) 2 . ? Li1 Li1 C7 62.15(10) 2 . ? Li2 Li1 C7 114.79(11) . . ? C7 Li1 C7 107.59(10) 2 . ? O1 Li1 C8 27.59(5) . . ? O3 Li1 C8 135.53(12) . . ? N1 Li1 C8 57.81(8) . . ? N1 Li1 C8 115.15(11) 2 . ? Li1 Li1 C8 79.10(9) 2 . ? Li2 Li1 C8 142.82(11) . . ? C7 Li1 C8 95.95(9) 2 . ? C7 Li1 C8 29.72(5) . . ? O2 Li2 N2 84.81(11) 2 2 ? O2 Li2 O3 116.32(13) 2 . ? N2 Li2 O3 114.26(13) 2 . ? O2 Li2 N2 115.14(13) 2 . ? N2 Li2 N2 105.07(12) 2 . ? O3 Li2 N2 116.38(13) . . ? O2 Li2 Li2 104.15(9) 2 2 ? N2 Li2 Li2 53.35(10) 2 2 ? O3 Li2 Li2 136.88(8) . 2 ? N2 Li2 Li2 51.79(10) . 2 ? O2 Li2 Li1 157.98(14) 2 . ? N2 Li2 Li1 89.84(11) 2 . ? O3 Li2 Li1 47.47(8) . . ? N2 Li2 Li1 86.87(11) . . ? Li2 Li2 Li1 89.47(8) 2 . ? O2 Li2 C14 86.23(10) 2 . ? N2 Li2 C14 112.26(12) 2 . ? O3 Li2 C14 129.46(12) . . ? N2 Li2 C14 30.09(6) . . ? Li2 Li2 C14 64.63(10) 2 . ? Li1 Li2 C14 115.47(11) . . ? O2 Li2 C14 57.07(8) 2 2 ? N2 Li2 C14 28.59(6) 2 2 ? O3 Li2 C14 129.72(12) . 2 ? N2 Li2 C14 108.74(11) . 2 ? Li2 Li2 C14 62.29(10) 2 2 ? Li1 Li2 C14 118.10(11) . 2 ? C14 Li2 C14 100.73(10) . 2 ? O2 Li2 C19 28.05(6) 2 2 ? N2 Li2 C19 58.20(8) 2 2 ? O3 Li2 C19 132.24(12) . 2 ? N2 Li2 C19 110.63(11) . 2 ? Li2 Li2 C19 80.37(9) 2 2 ? Li1 Li2 C19 146.11(12) . 2 ? C14 Li2 C19 89.24(9) . 2 ? C14 Li2 C19 29.71(5) 2 2 ? C42 C40 C41 32.6(4) . . ? C42 C40 O4 105.8(4) . 5_567 ? C41 C40 O4 131.3(3) . 5_567 ? C42 C40 C42 74.0(5) . 5_567 ? C41 C40 C42 102.3(3) . 5_567 ? O4 C40 C42 32.0(3) 5_567 5_567 ? O4 C41 C40 102.8(4) . . ? C41 O4 C40 111.0(5) . 5_567 ? C40 C42 C40 106.0(5) . 5_567 ? C40 C42 C42 61.0(3) . 5_567 ? C40 C42 C42 44.9(4) 5_567 5_567 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.506 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.059