# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Kornelia Zeckert' _publ_contact_author_email ZECKERT@UNI-LEIPZIG.DE _publ_section_title ; A Tin-Lanthanide Donor-Acceptor Bond ; _publ_requested_category FM loop_ _publ_author_name 'Kornelia Zeckert' 'Barbara Kirchner' 'Stefan Zahn' # Attachment 'data_x0439fin' data_x0439fin #TrackingRef 'ESI_ccdc_754611_754612.txt' _database_code_depnum_ccdc_archive 'CCDC 754611' _audit_creation_date 2009-11-26T12:40:33-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C37 H41 Li N3 O Sn Yb' _chemical_formula_sum 'C37 H41 Li N3 O Sn Yb' _chemical_formula_weight 842.4 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1128(4) _cell_length_b 14.9906(5) _cell_length_c 19.3565(6) _cell_angle_alpha 87.540(3) _cell_angle_beta 74.044(3) _cell_angle_gamma 87.790(3) _cell_volume 3374.88(19) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 10919 _cell_measurement_theta_min 2.5315 _cell_measurement_theta_max 32.2674 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.35 _exptl_crystal_density_diffrn 1.658 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1660 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 3.527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.2261 _exptl_absorpt_correction_T_max 0.3716 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 16.356 _diffrn_orient_matrix_ub_11 0.0583089693 _diffrn_orient_matrix_ub_12 0.0094364061 _diffrn_orient_matrix_ub_13 -0.0169087805 _diffrn_orient_matrix_ub_21 0.0175476998 _diffrn_orient_matrix_ub_22 -0.0336628505 _diffrn_orient_matrix_ub_23 0.021879615 _diffrn_orient_matrix_ub_31 0.0012778628 _diffrn_orient_matrix_ub_32 -0.0318780735 _diffrn_orient_matrix_ub_33 -0.0262110528 _diffrn_reflns_av_R_equivalents 0.0891 _diffrn_reflns_av_unetI/netI 0.1169 _diffrn_reflns_number 61227 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 12347 _reflns_number_gt 7184 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_structure_solution ; SHELXS-97 Program for Crystal Structure Analysis (Release 97-2) G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(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^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 12347 _refine_ls_number_parameters 688 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0942 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.1255 _refine_ls_wR_factor_gt 0.1165 _refine_ls_goodness_of_fit_ref 0.866 _refine_ls_restrained_S_all 0.866 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.192 _refine_diff_density_min -1.137 _refine_diff_density_rms 0.215 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.385 5.5486 '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' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1363(9) 0.5374(6) 0.2747(5) 0.024(2) Uani 1 1 d . . . C2 C 0.1335(9) 0.5881(6) 0.3334(6) 0.028(2) Uani 1 1 d . . . H2 H 0.0656 0.5895 0.3722 0.034 Uiso 1 1 calc R . . C3 C 0.2265(10) 0.6368(7) 0.3373(6) 0.034(3) Uani 1 1 d . . . H3 H 0.2216 0.6724 0.3775 0.041 Uiso 1 1 calc R . . C4 C 0.3267(9) 0.6326(7) 0.2816(6) 0.031(3) Uani 1 1 d . . . C5 C 0.3262(9) 0.5787(6) 0.2254(6) 0.035(3) Uani 1 1 d . . . H5 H 0.3948 0.5733 0.1874 0.042 Uiso 1 1 calc R . . C6 C 0.4283(10) 0.6873(8) 0.2793(7) 0.051(3) Uani 1 1 d . . . H6A H 0.4897 0.6746 0.2356 0.076 Uiso 1 1 calc R . . H6B H 0.4556 0.6723 0.3216 0.076 Uiso 1 1 calc R . . H6C H 0.4062 0.7508 0.279 0.076 Uiso 1 1 calc R . . C7 C 0.0028(8) 0.5345(6) 0.1538(5) 0.020(2) Uani 1 1 d . . . C8 C -0.0825(9) 0.5870(6) 0.1370(6) 0.030(3) Uani 1 1 d . . . H8 H -0.1535 0.596 0.1724 0.035 Uiso 1 1 calc R . . C9 C -0.0666(10) 0.6269(6) 0.0689(6) 0.030(3) Uani 1 1 d . . . H9 H -0.1265 0.6635 0.0588 0.036 Uiso 1 1 calc R . . C10 C 0.0333(10) 0.6145(7) 0.0166(6) 0.033(3) Uani 1 1 d . . . C11 C 0.1161(10) 0.5625(7) 0.0374(6) 0.032(3) Uani 1 1 d . . . H11 H 0.1874 0.5532 0.0023 0.039 Uiso 1 1 calc R . . C12 C 0.0546(11) 0.6569(7) -0.0573(6) 0.044(3) Uani 1 1 d . . . H12A H 0.1316 0.6391 -0.0863 0.066 Uiso 1 1 calc R . . H12B H 0.0491 0.722 -0.054 0.066 Uiso 1 1 calc R . . H12C H -0.0028 0.6371 -0.0801 0.066 Uiso 1 1 calc R . . C13 C 0.0601(9) 0.3438(6) 0.2297(5) 0.024(2) Uani 1 1 d . . . C14 C 0.0038(8) 0.2658(6) 0.2572(5) 0.024(2) Uani 1 1 d . . . H14 H -0.0706 0.2689 0.2899 0.029 Uiso 1 1 calc R . . C15 C 0.0553(9) 0.1840(6) 0.2373(5) 0.027(2) Uani 1 1 d . . . H15 H 0.0158 0.1311 0.2563 0.032 Uiso 1 1 calc R . . C16 C 0.1623(9) 0.1780(6) 0.1905(5) 0.025(2) Uani 1 1 d . . . C17 C 0.2111(9) 0.2580(7) 0.1642(6) 0.032(3) Uani 1 1 d . . . H17 H 0.2847 0.2555 0.1304 0.038 Uiso 1 1 calc R . . C18 C 0.2230(9) 0.0919(6) 0.1672(6) 0.032(3) Uani 1 1 d . . . H18A H 0.2983 0.1036 0.1337 0.048 Uiso 1 1 calc R . . H18B H 0.1775 0.0579 0.1432 0.048 Uiso 1 1 calc R . . H18C H 0.2332 0.0574 0.2093 0.048 Uiso 1 1 calc R . . C19 C 0.3837(8) 0.9134(6) 0.2104(5) 0.019(2) Uani 1 1 d . . . C20 C 0.3968(8) 0.8819(6) 0.1422(5) 0.021(2) Uani 1 1 d . . . H20 H 0.4644 0.8947 0.1049 0.025 Uiso 1 1 calc R . . C21 C 0.3122(9) 0.8318(6) 0.1279(6) 0.025(2) Uani 1 1 d . . . H21 H 0.3217 0.8115 0.0808 0.031 Uiso 1 1 calc R . . C22 C 0.2152(8) 0.8115(6) 0.1812(5) 0.024(2) Uani 1 1 d . . . C23 C 0.2070(9) 0.8461(6) 0.2476(6) 0.027(2) Uani 1 1 d . . . H23 H 0.1398 0.8331 0.2851 0.033 Uiso 1 1 calc R . . C24 C 0.1235(9) 0.7544(7) 0.1701(6) 0.034(3) Uani 1 1 d . . . H24A H 0.0621 0.7487 0.215 0.051 Uiso 1 1 calc R . . H24B H 0.1563 0.6951 0.1555 0.051 Uiso 1 1 calc R . . H24C H 0.0921 0.7819 0.1324 0.051 Uiso 1 1 calc R . . C25 C 0.5019(9) 0.9228(6) 0.3454(5) 0.025(2) Uani 1 1 d . . . C26 C 0.5972(9) 0.8847(6) 0.3653(6) 0.028(2) Uani 1 1 d . . . H26 H 0.6678 0.8745 0.3298 0.034 Uiso 1 1 calc R . . C27 C 0.5879(10) 0.8621(6) 0.4368(6) 0.030(3) Uani 1 1 d . . . H27 H 0.6529 0.8385 0.4506 0.036 Uiso 1 1 calc R . . C28 C 0.4844(11) 0.8739(6) 0.4880(6) 0.032(3) Uani 1 1 d . . . C29 C 0.3928(10) 0.9057(6) 0.4641(6) 0.029(3) Uani 1 1 d . . . H29 H 0.3202 0.9111 0.4985 0.035 Uiso 1 1 calc R . . C30 C 0.4731(12) 0.8545(8) 0.5666(6) 0.050(3) Uani 1 1 d . . . H30A H 0.3938 0.8671 0.5945 0.075 Uiso 1 1 calc R . . H30B H 0.525 0.8924 0.5824 0.075 Uiso 1 1 calc R . . H30C H 0.4932 0.7916 0.5739 0.075 Uiso 1 1 calc R . . C31 C 0.4238(9) 1.1054(6) 0.2773(5) 0.023(2) Uani 1 1 d . . . C32 C 0.4732(9) 1.1893(6) 0.2608(5) 0.025(2) Uani 1 1 d . . . H32 H 0.5494 1.1938 0.2307 0.03 Uiso 1 1 calc R . . C33 C 0.4123(10) 1.2645(7) 0.2878(6) 0.034(3) Uani 1 1 d . . . H33 H 0.446 1.3213 0.2762 0.041 Uiso 1 1 calc R . . C34 C 0.3031(11) 1.2580(7) 0.3315(6) 0.035(3) Uani 1 1 d . . . C35 C 0.2584(10) 1.1727(7) 0.3466(6) 0.032(3) Uani 1 1 d . . . H35 H 0.1827 1.1674 0.3774 0.038 Uiso 1 1 calc R . . C36 C 0.2300(11) 1.3371(7) 0.3644(7) 0.051(4) Uani 1 1 d . . . H36A H 0.155 1.3167 0.3934 0.077 Uiso 1 1 calc R . . H36B H 0.2194 1.3788 0.3261 0.077 Uiso 1 1 calc R . . H36C H 0.268 1.3674 0.3951 0.077 Uiso 1 1 calc R . . C37 C 0.4786(9) 0.3983(7) 0.0827(6) 0.039(3) Uani 1 1 d . . . H37A H 0.4654 0.3518 0.1219 0.046 Uiso 1 1 calc R . . H37B H 0.5124 0.4505 0.098 0.046 Uiso 1 1 calc R . . C38 C 0.5572(10) 0.3626(8) 0.0150(7) 0.046(3) Uani 1 1 d . . . H38A H 0.5977 0.4114 -0.017 0.056 Uiso 1 1 calc R . . H38B H 0.6144 0.3191 0.0255 0.056 Uiso 1 1 calc R . . C39 C 0.4765(10) 0.3192(8) -0.0169(7) 0.051(3) Uani 1 1 d . . . H39A H 0.4597 0.2581 0.0041 0.061 Uiso 1 1 calc R . . H39B H 0.5082 0.3156 -0.0697 0.061 Uiso 1 1 calc R . . C40 C 0.3681(10) 0.3797(7) 0.0019(6) 0.043(3) Uani 1 1 d . . . H40A H 0.3686 0.4241 -0.0376 0.051 Uiso 1 1 calc R . . H40B H 0.2981 0.3441 0.0111 0.051 Uiso 1 1 calc R . . C41 C 0.0151(11) 0.9745(9) 0.3887(7) 0.058(4) Uani 1 1 d . . . H41A H 0.0285 0.967 0.3364 0.069 Uiso 1 1 calc R . . H41B H -0.0049 1.038 0.3995 0.069 Uiso 1 1 calc R . . C42 C -0.0783(12) 0.9154(9) 0.4309(7) 0.0622(17) Uani 1 1 d . . . H42A H -0.1224 0.9445 0.4755 0.075 Uiso 1 1 calc R . . H42B H -0.1318 0.9029 0.4021 0.075 Uiso 1 1 calc R . . C43 C -0.0240(12) 0.8361(9) 0.4474(7) 0.0622(17) Uani 1 1 d . . . H43A H -0.0176 0.7918 0.4099 0.075 Uiso 1 1 calc R . . H43B H -0.0676 0.8098 0.4943 0.075 Uiso 1 1 calc R . . C44 C 0.0909(12) 0.8626(9) 0.4501(7) 0.0622(17) Uani 1 1 d . . . H44A H 0.0924 0.869 0.5005 0.075 Uiso 1 1 calc R . . H44B H 0.1497 0.817 0.4278 0.075 Uiso 1 1 calc R . . C45 C -0.3488(9) 0.4781(8) 0.2640(6) 0.037(3) Uani 1 1 d . . . H45 H -0.3364 0.5262 0.2294 0.044 Uiso 1 1 calc R . . C46 C -0.4387(9) 0.4704(7) 0.3282(6) 0.035(3) Uani 1 1 d . . . H46 H -0.5004 0.5126 0.3432 0.042 Uiso 1 1 calc R . . C47 C -0.4240(9) 0.3918(7) 0.3664(6) 0.033(3) Uani 1 1 d . . . H47 H -0.4715 0.3731 0.4121 0.04 Uiso 1 1 calc R . . C48 C -0.3247(10) 0.3445(7) 0.3248(6) 0.038(3) Uani 1 1 d . . . H48 H -0.2944 0.2883 0.3368 0.046 Uiso 1 1 calc R . . C49 C -0.2811(10) 0.3984(8) 0.2624(6) 0.041(3) Uani 1 1 d . . . H49 H -0.2154 0.3834 0.2244 0.049 Uiso 1 1 calc R . . C50 C -0.2956(10) 0.6555(6) 0.3299(6) 0.035(3) Uani 1 1 d . . . H50 H -0.3169 0.6607 0.2862 0.042 Uiso 1 1 calc R . . C51 C -0.1854(9) 0.6603(6) 0.3379(6) 0.032(3) Uani 1 1 d . . . H51 H -0.1179 0.6687 0.2996 0.039 Uiso 1 1 calc R . . C52 C -0.1885(10) 0.6509(7) 0.4095(6) 0.036(3) Uani 1 1 d . . . H52 H -0.1244 0.6518 0.4288 0.043 Uiso 1 1 calc R . . C53 C -0.3029(10) 0.6399(7) 0.4487(6) 0.038(3) Uani 1 1 d . . . H53 H -0.3311 0.6325 0.4994 0.045 Uiso 1 1 calc R . . C54 C -0.3686(10) 0.6417(6) 0.3989(6) 0.036(3) Uani 1 1 d . . . H54 H -0.4493 0.6347 0.4103 0.044 Uiso 1 1 calc R . . C55 C -0.1765(11) 0.4764(8) 0.4938(6) 0.0444(14) Uani 1 1 d . . . H55 H -0.155 0.5317 0.5077 0.053 Uiso 1 1 calc R . . C56 C -0.2869(11) 0.4386(8) 0.5125(6) 0.0444(14) Uani 1 1 d . . . H56 H -0.3538 0.4653 0.5433 0.053 Uiso 1 1 calc R . . C57 C -0.2844(11) 0.3593(8) 0.4806(6) 0.0444(14) Uani 1 1 d . . . H57 H -0.3481 0.3225 0.4846 0.053 Uiso 1 1 calc R . . C58 C -0.1715(11) 0.3418(8) 0.4411(6) 0.0444(14) Uani 1 1 d . . . H58 H -0.1442 0.2908 0.4132 0.053 Uiso 1 1 calc R . . C59 C -0.1065(11) 0.4121(7) 0.4497(6) 0.0444(14) Uani 1 1 d . . . H59 H -0.026 0.4165 0.429 0.053 Uiso 1 1 calc R . . C60 C 0.7065(9) 0.8274(6) 0.0851(6) 0.029(3) Uani 1 1 d . . . H60 H 0.6383 0.8229 0.0705 0.035 Uiso 1 1 calc R . . C61 C 0.7160(10) 0.8134(6) 0.1548(6) 0.037(3) Uani 1 1 d . . . H61 H 0.655 0.7983 0.1958 0.044 Uiso 1 1 calc R . . C62 C 0.8298(9) 0.8252(6) 0.1546(6) 0.031(3) Uani 1 1 d . . . H62 H 0.8606 0.8191 0.1947 0.037 Uiso 1 1 calc R . . C63 C 0.8903(9) 0.8480(6) 0.0829(6) 0.030(3) Uani 1 1 d . . . H63 H 0.9697 0.8605 0.0664 0.035 Uiso 1 1 calc R . . C64 C 0.8141(9) 0.8491(6) 0.0406(6) 0.025(2) Uani 1 1 d . . . H64 H 0.8322 0.8623 -0.0096 0.03 Uiso 1 1 calc R . . C65 C 0.8465(9) 0.9963(6) 0.2393(6) 0.0280(11) Uani 1 1 d . . . H65 H 0.8312 0.9473 0.273 0.034 Uiso 1 1 calc R . . C66 C 0.9401(9) 1.0044(6) 0.1760(5) 0.0280(11) Uani 1 1 d . . . H66 H 1.0013 0.9617 0.1616 0.034 Uiso 1 1 calc R . . C67 C 0.9291(9) 1.0838(6) 0.1386(6) 0.0280(11) Uani 1 1 d . . . H67 H 0.978 1.1034 0.0936 0.034 Uiso 1 1 calc R . . C68 C 0.8309(9) 1.1299(6) 0.1805(5) 0.0280(11) Uani 1 1 d . . . H68 H 0.8031 1.1874 0.1695 0.034 Uiso 1 1 calc R . . C69 C 0.7822(4) 1.0761(3) 0.2409(2) 0.0280(11) Uani 1 1 d . . . H69 H 0.7151 1.0914 0.2778 0.034 Uiso 1 1 calc R . . C70 C 0.5988(4) 1.0727(3) 0.0647(2) 0.0253(11) Uani 1 1 d R . . H70 H 0.5196 1.0656 0.0883 0.03 Uiso 1 1 calc R . . C71 C 0.6690(4) 1.0151(3) 0.0132(2) 0.0253(11) Uani 1 1 d R . . H71 H 0.645 0.9626 -0.0037 0.03 Uiso 1 1 calc R . . C72 C 0.7813(4) 1.0496(3) -0.0086(2) 0.0253(11) Uani 1 1 d R . . H72 H 0.8456 1.0243 -0.0427 0.03 Uiso 1 1 calc R . . C73 C 0.7805(4) 1.1286(3) 0.0294(2) 0.0253(11) Uani 1 1 d R . . H73 H 0.8442 1.1655 0.0253 0.03 Uiso 1 1 calc R . . C74 C 0.6677(4) 1.1429(3) 0.0747(2) 0.0253(11) Uani 1 1 d R . . H74 H 0.6427 1.191 0.1063 0.03 Uiso 1 1 calc R . . N1 N 0.2346(7) 0.5334(6) 0.2212(5) 0.031(2) Uani 1 1 d . . . N2 N 0.1051(7) 0.5242(5) 0.1021(4) 0.026(2) Uani 1 1 d . . . N3 N 0.1647(7) 0.3392(5) 0.1818(5) 0.029(2) Uani 1 1 d . . . N4 N 0.2864(7) 0.8969(5) 0.2642(4) 0.0250(19) Uani 1 1 d . . . N5 N 0.3988(7) 0.9296(5) 0.3952(4) 0.026(2) Uani 1 1 d . . . N6 N 0.3156(7) 1.0979(5) 0.3204(4) 0.0233(19) Uani 1 1 d . . . Sn1 Sn -0.01857(6) 0.47613(4) 0.26256(4) 0.02214(18) Uani 1 1 d . . . Sn2 Sn 0.52370(6) 0.98233(4) 0.23662(4) 0.01944(17) Uani 1 1 d . . . Yb1 Yb -0.25178(4) 0.48833(3) 0.37655(2) 0.02302(13) Uani 1 1 d . . . Yb2 Yb 0.75810(4) 0.99015(3) 0.12470(2) 0.01994(12) Uani 1 1 d . . . Li1 Li 0.2298(14) 0.4578(10) 0.1372(8) 0.020(4) Uani 1 1 d . . . Li2 Li 0.2711(14) 0.9717(11) 0.3523(9) 0.027(4) Uani 1 1 d . . . O1 O 0.3731(6) 0.4236(5) 0.0667(4) 0.0344(18) Uani 1 1 d . . . O2 O 0.1130(8) 0.9466(6) 0.4108(5) 0.0622(17) Uani 1 1 d . . . 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 C1 0.033(6) 0.011(5) 0.029(6) 0.004(4) -0.010(5) 0.007(4) C2 0.031(6) 0.028(6) 0.027(7) 0.006(5) -0.011(5) 0.001(4) C3 0.041(7) 0.026(6) 0.045(8) -0.006(5) -0.028(6) 0.004(5) C4 0.028(6) 0.029(6) 0.044(8) 0.008(5) -0.024(6) -0.003(5) C5 0.028(6) 0.021(6) 0.059(8) 0.011(5) -0.020(6) -0.001(4) C6 0.043(8) 0.041(7) 0.080(10) 0.009(7) -0.036(7) -0.015(6) C7 0.018(5) 0.014(5) 0.025(6) 0.001(4) 0.000(4) -0.004(4) C8 0.035(7) 0.026(6) 0.029(7) 0.000(5) -0.010(5) -0.010(5) C9 0.046(7) 0.014(5) 0.036(7) -0.001(5) -0.020(6) 0.001(5) C10 0.051(8) 0.028(6) 0.021(7) 0.001(5) -0.009(6) -0.015(5) C11 0.033(7) 0.031(6) 0.031(7) 0.001(5) -0.005(5) -0.010(5) C12 0.065(9) 0.043(7) 0.031(7) 0.001(5) -0.025(7) -0.010(6) C13 0.020(6) 0.031(6) 0.021(6) -0.005(4) -0.005(5) 0.000(4) C14 0.018(5) 0.025(6) 0.023(6) -0.001(4) 0.005(4) 0.001(4) C15 0.033(6) 0.022(6) 0.030(6) -0.003(5) -0.015(5) 0.001(4) C16 0.027(6) 0.025(6) 0.023(6) -0.003(4) -0.010(5) 0.006(4) C17 0.021(6) 0.039(7) 0.035(7) -0.001(5) -0.009(5) 0.003(5) C18 0.034(7) 0.030(6) 0.038(7) -0.006(5) -0.018(5) 0.004(5) C19 0.016(5) 0.022(5) 0.022(6) -0.002(4) -0.009(4) -0.003(4) C20 0.027(6) 0.018(5) 0.015(6) 0.000(4) 0.000(4) 0.007(4) C21 0.030(6) 0.027(6) 0.024(6) -0.005(4) -0.014(5) -0.003(4) C22 0.025(6) 0.023(5) 0.028(6) 0.003(5) -0.015(5) -0.001(4) C23 0.023(6) 0.025(6) 0.031(7) 0.006(5) -0.002(5) -0.006(4) C24 0.031(6) 0.039(7) 0.038(7) -0.002(5) -0.018(5) -0.009(5) C25 0.028(6) 0.025(6) 0.021(6) -0.004(4) -0.004(5) 0.003(4) C26 0.023(6) 0.023(6) 0.038(7) 0.001(5) -0.007(5) -0.001(4) C27 0.036(7) 0.025(6) 0.032(7) 0.003(5) -0.015(5) -0.005(5) C28 0.063(8) 0.018(5) 0.022(7) 0.004(4) -0.022(6) -0.012(5) C29 0.049(7) 0.016(5) 0.024(6) 0.003(4) -0.011(5) -0.004(5) C30 0.065(9) 0.055(8) 0.036(8) 0.011(6) -0.023(7) -0.022(6) C31 0.030(6) 0.030(6) 0.012(5) -0.002(4) -0.011(5) 0.007(4) C32 0.022(6) 0.036(6) 0.015(6) 0.003(5) -0.001(4) -0.003(4) C33 0.046(8) 0.024(6) 0.036(7) -0.006(5) -0.019(6) 0.006(5) C34 0.060(9) 0.028(6) 0.021(7) -0.011(5) -0.020(6) 0.014(5) C35 0.032(7) 0.035(7) 0.032(7) -0.003(5) -0.015(5) 0.007(5) C36 0.062(9) 0.039(7) 0.056(9) -0.025(6) -0.023(7) 0.031(6) C37 0.032(7) 0.036(7) 0.047(8) -0.007(6) -0.008(6) -0.003(5) C38 0.031(7) 0.044(7) 0.058(9) -0.001(6) -0.004(6) 0.013(6) C39 0.037(8) 0.060(9) 0.047(9) -0.010(7) 0.002(6) 0.005(6) C40 0.046(8) 0.037(7) 0.038(8) -0.008(6) 0.000(6) 0.002(5) C41 0.032(8) 0.080(10) 0.061(10) -0.022(8) -0.012(7) 0.006(7) C42 0.054(4) 0.071(4) 0.054(4) -0.003(3) 0.002(3) -0.023(3) C43 0.054(4) 0.071(4) 0.054(4) -0.003(3) 0.002(3) -0.023(3) C44 0.054(4) 0.071(4) 0.054(4) -0.003(3) 0.002(3) -0.023(3) C45 0.019(6) 0.072(8) 0.017(6) -0.005(5) -0.003(5) 0.011(5) C46 0.029(6) 0.030(6) 0.052(8) -0.012(5) -0.019(6) 0.004(5) C47 0.030(7) 0.044(7) 0.026(7) 0.005(5) -0.006(5) -0.014(5) C48 0.037(7) 0.032(6) 0.052(8) -0.017(6) -0.021(6) 0.008(5) C49 0.028(7) 0.071(9) 0.020(7) -0.023(6) 0.005(5) -0.019(6) C50 0.046(8) 0.021(6) 0.037(7) -0.001(5) -0.010(6) 0.000(5) C51 0.030(6) 0.014(5) 0.041(8) -0.011(5) 0.012(5) -0.006(4) C52 0.035(7) 0.027(6) 0.046(8) -0.015(5) -0.009(6) -0.004(5) C53 0.050(8) 0.029(6) 0.035(7) -0.013(5) -0.013(6) 0.015(5) C54 0.030(7) 0.020(6) 0.052(8) -0.012(5) 0.000(6) 0.008(5) C55 0.049(4) 0.046(3) 0.035(3) 0.004(3) -0.007(3) 0.008(3) C56 0.049(4) 0.046(3) 0.035(3) 0.004(3) -0.007(3) 0.008(3) C57 0.049(4) 0.046(3) 0.035(3) 0.004(3) -0.007(3) 0.008(3) C58 0.049(4) 0.046(3) 0.035(3) 0.004(3) -0.007(3) 0.008(3) C59 0.049(4) 0.046(3) 0.035(3) 0.004(3) -0.007(3) 0.008(3) C60 0.022(6) 0.019(5) 0.049(8) -0.008(5) -0.013(5) 0.005(4) C61 0.045(8) 0.011(5) 0.039(8) 0.000(5) 0.014(6) -0.001(5) C62 0.037(7) 0.023(6) 0.034(7) -0.003(5) -0.012(5) 0.008(5) C63 0.018(6) 0.017(5) 0.050(8) -0.005(5) -0.004(5) -0.003(4) C64 0.037(7) 0.014(5) 0.023(6) -0.007(4) -0.004(5) 0.005(4) C65 0.025(3) 0.024(3) 0.034(3) -0.007(2) -0.006(2) -0.0040(19) C66 0.025(3) 0.024(3) 0.034(3) -0.007(2) -0.006(2) -0.0040(19) C67 0.025(3) 0.024(3) 0.034(3) -0.007(2) -0.006(2) -0.0040(19) C68 0.025(3) 0.024(3) 0.034(3) -0.007(2) -0.006(2) -0.0040(19) C69 0.025(3) 0.024(3) 0.034(3) -0.007(2) -0.006(2) -0.0040(19) C70 0.027(3) 0.022(2) 0.022(3) 0.0026(19) 0.000(2) 0.0013(18) C71 0.027(3) 0.022(2) 0.022(3) 0.0026(19) 0.000(2) 0.0013(18) C72 0.027(3) 0.022(2) 0.022(3) 0.0026(19) 0.000(2) 0.0013(18) C73 0.027(3) 0.022(2) 0.022(3) 0.0026(19) 0.000(2) 0.0013(18) C74 0.027(3) 0.022(2) 0.022(3) 0.0026(19) 0.000(2) 0.0013(18) N1 0.023(5) 0.038(5) 0.033(6) 0.000(4) -0.006(4) 0.000(4) N2 0.025(5) 0.024(5) 0.028(5) -0.007(4) -0.001(4) -0.005(3) N3 0.024(5) 0.026(5) 0.035(6) 0.000(4) -0.008(4) 0.001(4) N4 0.023(5) 0.023(5) 0.027(5) 0.006(4) -0.004(4) -0.002(3) N5 0.036(5) 0.027(5) 0.015(5) -0.005(4) -0.005(4) 0.003(4) N6 0.027(5) 0.024(5) 0.017(5) -0.007(4) -0.002(4) 0.007(4) Sn1 0.0203(4) 0.0208(4) 0.0232(4) -0.0010(3) -0.0023(3) -0.0012(3) Sn2 0.0171(4) 0.0221(4) 0.0177(4) -0.0005(3) -0.0023(3) -0.0010(3) Yb1 0.0208(3) 0.0226(3) 0.0229(3) -0.00147(19) -0.0011(2) -0.00108(18) Yb2 0.0166(2) 0.0211(3) 0.0202(3) -0.00062(18) -0.00183(19) -0.00079(17) Li1 0.025(9) 0.014(8) 0.020(9) 0.001(7) -0.005(7) -0.008(6) Li2 0.014(9) 0.035(10) 0.032(11) 0.009(8) -0.009(8) 0.001(7) O1 0.027(4) 0.041(5) 0.030(5) -0.004(4) 0.002(3) 0.002(3) O2 0.054(4) 0.071(4) 0.054(4) -0.003(3) 0.002(3) -0.023(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 N1 1.347(13) . ? C1 C2 1.386(13) . ? C1 Sn1 2.194(10) . ? C2 C3 1.387(14) . ? C2 H2 0.95 . ? C3 C4 1.385(15) . ? C3 H3 0.95 . ? C4 C5 1.385(14) . ? C4 C6 1.493(14) . ? C5 N1 1.345(12) . ? C5 H5 0.95 . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? C7 N2 1.370(12) . ? C7 C8 1.376(13) . ? C7 Sn1 2.196(9) . ? C8 C9 1.391(14) . ? C8 H8 0.95 . ? C9 C10 1.360(15) . ? C9 H9 0.95 . ? C10 C11 1.384(15) . ? C10 C12 1.499(14) . ? C11 N2 1.329(12) . ? C11 H11 0.95 . ? C12 H12A 0.98 . ? C12 H12B 0.98 . ? C12 H12C 0.98 . ? C13 N3 1.350(13) . ? C13 C14 1.387(13) . ? C13 Sn1 2.208(9) . ? C14 C15 1.374(13) . ? C14 H14 0.95 . ? C15 C16 1.365(14) . ? C15 H15 0.95 . ? C16 C17 1.372(14) . ? C16 C18 1.485(13) . ? C17 N3 1.339(12) . ? C17 H17 0.95 . ? C18 H18A 0.98 . ? C18 H18B 0.98 . ? C18 H18C 0.98 . ? C19 N4 1.364(12) . ? C19 C20 1.387(12) . ? C19 Sn2 2.204(9) . ? C20 C21 1.387(13) . ? C20 H20 0.95 . ? C21 C22 1.368(14) . ? C21 H21 0.95 . ? C22 C23 1.384(13) . ? C22 C24 1.494(13) . ? C23 N4 1.362(12) . ? C23 H23 0.95 . ? C24 H24A 0.98 . ? C24 H24B 0.98 . ? C24 H24C 0.98 . ? C25 N5 1.355(12) . ? C25 C26 1.408(13) . ? C25 Sn2 2.202(10) . ? C26 C27 1.386(14) . ? C26 H26 0.95 . ? C27 C28 1.378(15) . ? C27 H27 0.95 . ? C28 C29 1.377(14) . ? C28 C30 1.505(14) . ? C29 N5 1.348(12) . ? C29 H29 0.95 . ? C30 H30A 0.98 . ? C30 H30B 0.98 . ? C30 H30C 0.98 . ? C31 N6 1.353(12) . ? C31 C32 1.399(13) . ? C31 Sn2 2.217(9) . ? C32 C33 1.365(13) . ? C32 H32 0.95 . ? C33 C34 1.365(16) . ? C33 H33 0.95 . ? C34 C35 1.396(15) . ? C34 C36 1.507(14) . ? C35 N6 1.339(12) . ? C35 H35 0.95 . ? C36 H36A 0.98 . ? C36 H36B 0.98 . ? C36 H36C 0.98 . ? C37 O1 1.430(12) . ? C37 C38 1.498(15) . ? C37 H37A 0.99 . ? C37 H37B 0.99 . ? C38 C39 1.476(16) . ? C38 H38A 0.99 . ? C38 H38B 0.99 . ? C39 C40 1.534(15) . ? C39 H39A 0.99 . ? C39 H39B 0.99 . ? C40 O1 1.458(12) . ? C40 H40A 0.99 . ? C40 H40B 0.99 . ? C41 O2 1.411(14) . ? C41 C42 1.496(17) . ? C41 H41A 0.99 . ? C41 H41B 0.99 . ? C42 C43 1.404(18) . ? C42 H42A 0.99 . ? C42 H42B 0.99 . ? C43 C44 1.477(18) . ? C43 H43A 0.99 . ? C43 H43B 0.99 . ? C44 O2 1.438(15) . ? C44 H44A 0.99 . ? C44 H44B 0.99 . ? C45 C46 1.413(15) . ? C45 C49 1.419(16) . ? C45 Yb1 2.757(10) . ? C45 H45 0.95 . ? C46 C47 1.395(14) . ? C46 Yb1 2.704(10) . ? C46 H46 0.95 . ? C47 C48 1.432(15) . ? C47 Yb1 2.639(10) . ? C47 H47 0.95 . ? C48 C49 1.411(16) . ? C48 Yb1 2.693(10) . ? C48 H48 0.95 . ? C49 Yb1 2.749(10) . ? C49 H49 0.95 . ? C50 C51 1.389(15) . ? C50 C54 1.396(15) . ? C50 Yb1 2.710(10) . ? C50 H50 0.95 . ? C51 C52 1.378(15) . ? C51 Yb1 2.741(9) . ? C51 H51 0.95 . ? C52 C53 1.397(16) . ? C52 Yb1 2.735(10) . ? C52 H52 0.95 . ? C53 C54 1.407(15) . ? C53 Yb1 2.680(10) . ? C53 H53 0.95 . ? C54 Yb1 2.641(9) . ? C54 H54 0.95 . ? C55 C59 1.409(15) . ? C55 C56 1.418(16) . ? C55 Yb1 2.665(11) . ? C55 H55 0.95 . ? C56 C57 1.358(15) . ? C56 Yb1 2.627(11) . ? C56 H56 0.95 . ? C57 C58 1.393(16) . ? C57 Yb1 2.691(11) . ? C57 H57 0.95 . ? C58 C59 1.383(16) . ? C58 Yb1 2.756(11) . ? C58 H58 0.95 . ? C59 Yb1 2.736(11) . ? C59 H59 0.95 . ? C60 C61 1.391(15) . ? C60 C64 1.392(14) . ? C60 Yb2 2.733(9) . ? C60 H60 0.95 . ? C61 C62 1.395(15) . ? C61 Yb2 2.726(9) . ? C61 H61 0.95 . ? C62 C63 1.414(14) . ? C62 Yb2 2.681(9) . ? C62 H62 0.95 . ? C63 C64 1.391(14) . ? C63 Yb2 2.633(9) . ? C63 H63 0.95 . ? C64 Yb2 2.676(9) . ? C64 H64 0.95 . ? C65 C69 1.400(10) . ? C65 C66 1.427(14) . ? C65 Yb2 2.722(10) . ? C65 H65 0.95 . ? C66 C67 1.387(14) . ? C66 Yb2 2.675(10) . ? C66 H66 0.95 . ? C67 C68 1.417(13) . ? C67 Yb2 2.627(10) . ? C67 H67 0.95 . ? C68 C69 1.393(11) . ? C68 Yb2 2.683(9) . ? C68 H68 0.95 . ? C69 Yb2 2.729(4) . ? C69 H69 0.95 . ? C70 C74 1.42 . ? C70 C71 1.42 . ? C70 Yb2 2.744(4) . ? C70 H70 0.95 . ? C71 C72 1.4199 . ? C71 Yb2 2.673(4) . ? C71 H71 0.95 . ? C72 C73 1.42 . ? C72 Yb2 2.637(4) . ? C72 H72 0.95 . ? C73 C74 1.42 . ? C73 Yb2 2.688(4) . ? C73 H73 0.95 . ? C74 Yb2 2.753(4) . ? C74 H74 0.95 . ? N1 Li1 2.037(17) . ? N2 Li1 2.031(17) . ? N3 Li1 2.033(17) . ? N4 Li2 2.04(2) . ? N5 Li2 2.017(17) . ? N6 Li2 2.012(18) . ? Sn1 Yb1 3.0740(9) . ? Sn1 Li1 3.317(16) . ? Sn2 Yb2 3.0644(9) . ? Sn2 Li2 3.262(17) . ? Li1 O1 1.955(18) . ? Li2 O2 1.979(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 118.2(9) . . ? N1 C1 Sn1 120.0(7) . . ? C2 C1 Sn1 121.5(8) . . ? C1 C2 C3 122.2(11) . . ? C1 C2 H2 118.9 . . ? C3 C2 H2 118.9 . . ? C4 C3 C2 119.0(10) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C5 C4 C3 116.5(10) . . ? C5 C4 C6 120.9(11) . . ? C3 C4 C6 122.5(11) . . ? N1 C5 C4 124.1(11) . . ? N1 C5 H5 117.9 . . ? C4 C5 H5 117.9 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N2 C7 C8 118.2(9) . . ? N2 C7 Sn1 120.4(7) . . ? C8 C7 Sn1 121.3(7) . . ? C7 C8 C9 121.1(10) . . ? C7 C8 H8 119.5 . . ? C9 C8 H8 119.5 . . ? C10 C9 C8 121.1(10) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 114.9(10) . . ? C9 C10 C12 122.9(11) . . ? C11 C10 C12 122.1(11) . . ? N2 C11 C10 125.9(11) . . ? N2 C11 H11 117 . . ? C10 C11 H11 117 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N3 C13 C14 119.7(9) . . ? N3 C13 Sn1 119.1(7) . . ? C14 C13 Sn1 121.2(7) . . ? C15 C14 C13 120.3(10) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.8(10) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 115.4(9) . . ? C15 C16 C18 123.5(9) . . ? C17 C16 C18 121.0(10) . . ? N3 C17 C16 126.0(11) . . ? N3 C17 H17 117 . . ? C16 C17 H17 117 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 C20 120.5(8) . . ? N4 C19 Sn2 118.3(6) . . ? C20 C19 Sn2 121.1(7) . . ? C19 C20 C21 120.6(9) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C22 C21 C20 120.5(9) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 115.8(9) . . ? C21 C22 C24 123.1(9) . . ? C23 C22 C24 121.1(9) . . ? N4 C23 C22 126.1(9) . . ? N4 C23 H23 117 . . ? C22 C23 H23 117 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N5 C25 C26 119.6(9) . . ? N5 C25 Sn2 120.0(7) . . ? C26 C25 Sn2 120.1(8) . . ? C27 C26 C25 119.9(10) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C28 C27 C26 120.1(10) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C29 C28 C27 116.9(10) . . ? C29 C28 C30 121.8(11) . . ? C27 C28 C30 121.3(11) . . ? N5 C29 C28 124.7(11) . . ? N5 C29 H29 117.6 . . ? C28 C29 H29 117.6 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N6 C31 C32 120.5(9) . . ? N6 C31 Sn2 118.9(7) . . ? C32 C31 Sn2 120.6(8) . . ? C33 C32 C31 120.3(11) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 120.0(10) . . ? C32 C33 H33 120 . . ? C34 C33 H33 120 . . ? C33 C34 C35 117.3(10) . . ? C33 C34 C36 123.7(11) . . ? C35 C34 C36 118.9(12) . . ? N6 C35 C34 124.0(11) . . ? N6 C35 H35 118 . . ? C34 C35 H35 118 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O1 C37 C38 106.5(9) . . ? O1 C37 H37A 110.4 . . ? C38 C37 H37A 110.4 . . ? O1 C37 H37B 110.4 . . ? C38 C37 H37B 110.4 . . ? H37A C37 H37B 108.6 . . ? C39 C38 C37 102.2(10) . . ? C39 C38 H38A 111.3 . . ? C37 C38 H38A 111.3 . . ? C39 C38 H38B 111.3 . . ? C37 C38 H38B 111.3 . . ? H38A C38 H38B 109.2 . . ? C38 C39 C40 104.2(9) . . ? C38 C39 H39A 110.9 . . ? C40 C39 H39A 110.9 . . ? C38 C39 H39B 110.9 . . ? C40 C39 H39B 110.9 . . ? H39A C39 H39B 108.9 . . ? O1 C40 C39 104.4(9) . . ? O1 C40 H40A 110.9 . . ? C39 C40 H40A 110.9 . . ? O1 C40 H40B 110.9 . . ? C39 C40 H40B 110.9 . . ? H40A C40 H40B 108.9 . . ? O2 C41 C42 104.9(12) . . ? O2 C41 H41A 110.8 . . ? C42 C41 H41A 110.8 . . ? O2 C41 H41B 110.8 . . ? C42 C41 H41B 110.8 . . ? H41A C41 H41B 108.8 . . ? C43 C42 C41 106.4(12) . . ? C43 C42 H42A 110.4 . . ? C41 C42 H42A 110.4 . . ? C43 C42 H42B 110.4 . . ? C41 C42 H42B 110.4 . . ? H42A C42 H42B 108.6 . . ? C42 C43 C44 105.1(12) . . ? C42 C43 H43A 110.7 . . ? C44 C43 H43A 110.7 . . ? C42 C43 H43B 110.7 . . ? C44 C43 H43B 110.7 . . ? H43A C43 H43B 108.8 . . ? O2 C44 C43 106.6(12) . . ? O2 C44 H44A 110.4 . . ? C43 C44 H44A 110.4 . . ? O2 C44 H44B 110.4 . . ? C43 C44 H44B 110.4 . . ? H44A C44 H44B 108.6 . . ? C46 C45 C49 105.1(10) . . ? C46 C45 Yb1 72.9(6) . . ? C49 C45 Yb1 74.7(6) . . ? C46 C45 H45 127.4 . . ? C49 C45 H45 127.4 . . ? Yb1 C45 H45 117.3 . . ? C47 C46 C45 110.2(10) . . ? C47 C46 Yb1 72.3(6) . . ? C45 C46 Yb1 77.1(6) . . ? C47 C46 H46 124.9 . . ? C45 C46 H46 124.9 . . ? Yb1 C46 H46 117.4 . . ? C46 C47 C48 108.0(10) . . ? C46 C47 Yb1 77.4(6) . . ? C48 C47 Yb1 76.5(6) . . ? C46 C47 H47 126 . . ? C48 C47 H47 126 . . ? Yb1 C47 H47 112.5 . . ? C49 C48 C47 105.8(10) . . ? C49 C48 Yb1 77.2(6) . . ? C47 C48 Yb1 72.3(6) . . ? C49 C48 H48 127.1 . . ? C47 C48 H48 127.1 . . ? Yb1 C48 H48 115.8 . . ? C48 C49 C45 110.7(10) . . ? C48 C49 Yb1 72.8(6) . . ? C45 C49 Yb1 75.4(6) . . ? C48 C49 H49 124.6 . . ? C45 C49 H49 124.6 . . ? Yb1 C49 H49 118.8 . . ? C51 C50 C54 106.3(10) . . ? C51 C50 Yb1 76.4(6) . . ? C54 C50 Yb1 72.1(6) . . ? C51 C50 H50 126.8 . . ? C54 C50 H50 126.8 . . ? Yb1 C50 H50 116.8 . . ? C52 C51 C50 110.1(10) . . ? C52 C51 Yb1 75.2(6) . . ? C50 C51 Yb1 74.0(6) . . ? C52 C51 H51 124.9 . . ? C50 C51 H51 124.9 . . ? Yb1 C51 H51 117.6 . . ? C51 C52 C53 107.6(10) . . ? C51 C52 Yb1 75.6(6) . . ? C53 C52 Yb1 72.9(6) . . ? C51 C52 H52 126.2 . . ? C53 C52 H52 126.2 . . ? Yb1 C52 H52 117.4 . . ? C52 C53 C54 107.2(11) . . ? C52 C53 Yb1 77.3(6) . . ? C54 C53 Yb1 73.1(6) . . ? C52 C53 H53 126.4 . . ? C54 C53 H53 126.4 . . ? Yb1 C53 H53 115.5 . . ? C50 C54 C53 108.7(11) . . ? C50 C54 Yb1 77.7(6) . . ? C53 C54 Yb1 76.2(6) . . ? C50 C54 H54 125.6 . . ? C53 C54 H54 125.6 . . ? Yb1 C54 H54 112.8 . . ? C59 C55 C56 103.4(11) . . ? C59 C55 Yb1 77.7(7) . . ? C56 C55 Yb1 73.0(7) . . ? C59 C55 H55 128.3 . . ? C56 C55 H55 128.3 . . ? Yb1 C55 H55 114.1 . . ? C57 C56 C55 111.2(11) . . ? C57 C56 Yb1 77.8(7) . . ? C55 C56 Yb1 75.9(7) . . ? C57 C56 H56 124.4 . . ? C55 C56 H56 124.4 . . ? Yb1 C56 H56 113.7 . . ? C56 C57 C58 107.6(12) . . ? C56 C57 Yb1 72.6(7) . . ? C58 C57 Yb1 77.8(7) . . ? C56 C57 H57 126.2 . . ? C58 C57 H57 126.2 . . ? Yb1 C57 H57 115.6 . . ? C59 C58 C57 107.5(11) . . ? C59 C58 Yb1 74.6(7) . . ? C57 C58 Yb1 72.6(6) . . ? C59 C58 H58 126.2 . . ? C57 C58 H58 126.2 . . ? Yb1 C58 H58 118.5 . . ? C58 C59 C55 110.3(12) . . ? C58 C59 Yb1 76.2(7) . . ? C55 C59 Yb1 72.1(6) . . ? C58 C59 H59 124.8 . . ? C55 C59 H59 124.8 . . ? Yb1 C59 H59 118.5 . . ? C61 C60 C64 108.3(10) . . ? C61 C60 Yb2 74.9(6) . . ? C64 C60 Yb2 72.8(5) . . ? C61 C60 H60 125.8 . . ? C64 C60 H60 125.8 . . ? Yb2 C60 H60 118.3 . . ? C60 C61 C62 108.8(10) . . ? C60 C61 Yb2 75.5(6) . . ? C62 C61 Yb2 73.3(6) . . ? C60 C61 H61 125.6 . . ? C62 C61 H61 125.6 . . ? Yb2 C61 H61 117.5 . . ? C61 C62 C63 106.6(9) . . ? C61 C62 Yb2 76.8(6) . . ? C63 C62 Yb2 72.7(5) . . ? C61 C62 H62 126.7 . . ? C63 C62 H62 126.7 . . ? Yb2 C62 H62 116.1 . . ? C64 C63 C62 108.6(9) . . ? C64 C63 Yb2 76.5(5) . . ? C62 C63 Yb2 76.5(6) . . ? C64 C63 H63 125.7 . . ? C62 C63 H63 125.7 . . ? Yb2 C63 H63 113.6 . . ? C63 C64 C60 107.7(10) . . ? C63 C64 Yb2 73.1(5) . . ? C60 C64 Yb2 77.4(6) . . ? C63 C64 H64 126.1 . . ? C60 C64 H64 126.1 . . ? Yb2 C64 H64 115.5 . . ? C69 C65 C66 105.0(8) . . ? C69 C65 Yb2 75.4(5) . . ? C66 C65 Yb2 72.8(6) . . ? C69 C65 H65 127.5 . . ? C66 C65 H65 127.5 . . ? Yb2 C65 H65 116.7 . . ? C67 C66 C65 110.3(9) . . ? C67 C66 Yb2 72.9(6) . . ? C65 C66 Yb2 76.5(6) . . ? C67 C66 H66 124.8 . . ? C65 C66 H66 124.8 . . ? Yb2 C66 H66 117.5 . . ? C66 C67 C68 106.6(9) . . ? C66 C67 Yb2 76.8(6) . . ? C68 C67 Yb2 76.7(6) . . ? C66 C67 H67 126.7 . . ? C68 C67 H67 126.7 . . ? Yb2 C67 H67 112.6 . . ? C69 C68 C67 107.9(8) . . ? C69 C68 Yb2 76.9(4) . . ? C67 C68 Yb2 72.4(5) . . ? C69 C68 H68 126 . . ? C67 C68 H68 126 . . ? Yb2 C68 H68 116.8 . . ? C68 C69 C65 110.1(7) . . ? C68 C69 Yb2 73.3(4) . . ? C65 C69 Yb2 74.9(4) . . ? C68 C69 H69 125 . . ? C65 C69 H69 125 . . ? Yb2 C69 H69 118.6 . . ? C74 C70 C71 108 . . ? C74 C70 Yb2 75.38(8) . . ? C71 C70 Yb2 72.05(8) . . ? C74 C70 H70 126 . . ? C71 C70 H70 126 . . ? Yb2 C70 H70 118.5 . . ? C72 C71 C70 108 . . ? C72 C71 Yb2 73.11(9) . . ? C70 C71 Yb2 77.59(9) . . ? C72 C71 H71 126 . . ? C70 C71 H71 126 . . ? Yb2 C71 H71 115.5 . . ? C71 C72 C73 108 . . ? C71 C72 Yb2 75.88(9) . . ? C73 C72 Yb2 76.50(8) . . ? C71 C72 H72 126 . . ? C73 C72 H72 126 . . ? Yb2 C72 H72 114 . . ? C74 C73 C72 108 . . ? C74 C73 Yb2 77.43(9) . . ? C72 C73 Yb2 72.58(9) . . ? C74 C73 H73 126 . . ? C72 C73 H73 126 . . ? Yb2 C73 H73 116.1 . . ? C73 C74 C70 108 . . ? C73 C74 Yb2 72.34(9) . . ? C70 C74 Yb2 74.68(9) . . ? C73 C74 H74 126 . . ? C70 C74 H74 126 . . ? Yb2 C74 H74 118.9 . . ? C5 N1 C1 120.0(9) . . ? C5 N1 Li1 124.8(9) . . ? C1 N1 Li1 115.2(8) . . ? C11 N2 C7 118.8(9) . . ? C11 N2 Li1 126.7(9) . . ? C7 N2 Li1 114.3(8) . . ? C17 N3 C13 117.7(9) . . ? C17 N3 Li1 126.3(9) . . ? C13 N3 Li1 115.8(8) . . ? C23 N4 C19 116.5(8) . . ? C23 N4 Li2 129.4(8) . . ? C19 N4 Li2 113.1(8) . . ? C29 N5 C25 118.5(9) . . ? C29 N5 Li2 128.8(9) . . ? C25 N5 Li2 112.7(8) . . ? C35 N6 C31 117.9(9) . . ? C35 N6 Li2 126.8(9) . . ? C31 N6 Li2 114.2(8) . . ? C1 Sn1 C7 93.3(3) . . ? C1 Sn1 C13 97.2(3) . . ? C7 Sn1 C13 96.9(3) . . ? C1 Sn1 Yb1 122.8(3) . . ? C7 Sn1 Yb1 120.7(2) . . ? C13 Sn1 Yb1 119.6(3) . . ? C1 Sn1 Li1 58.9(4) . . ? C7 Sn1 Li1 58.9(4) . . ? C13 Sn1 Li1 59.0(4) . . ? Yb1 Sn1 Li1 178.2(3) . . ? C25 Sn2 C19 97.7(4) . . ? C25 Sn2 C31 93.2(3) . . ? C19 Sn2 C31 97.0(4) . . ? C25 Sn2 Yb2 122.4(3) . . ? C19 Sn2 Yb2 118.8(3) . . ? C31 Sn2 Yb2 121.6(3) . . ? C25 Sn2 Li2 58.6(4) . . ? C19 Sn2 Li2 59.6(4) . . ? C31 Sn2 Li2 59.0(4) . . ? Yb2 Sn2 Li2 178.4(3) . . ? C56 Yb1 C47 90.9(4) . . ? C56 Yb1 C54 96.6(4) . . ? C47 Yb1 C54 96.5(3) . . ? C56 Yb1 C55 31.1(4) . . ? C47 Yb1 C55 120.9(4) . . ? C54 Yb1 C55 99.7(4) . . ? C56 Yb1 C53 75.0(4) . . ? C47 Yb1 C53 117.7(4) . . ? C54 Yb1 C53 30.7(3) . . ? C55 Yb1 C53 69.9(3) . . ? C56 Yb1 C57 29.6(3) . . ? C47 Yb1 C57 72.3(4) . . ? C54 Yb1 C57 120.6(4) . . ? C55 Yb1 C57 50.6(4) . . ? C53 Yb1 C57 104.0(4) . . ? C56 Yb1 C48 100.8(4) . . ? C47 Yb1 C48 31.1(3) . . ? C54 Yb1 C48 123.8(3) . . ? C55 Yb1 C48 121.6(4) . . ? C53 Yb1 C48 148.8(4) . . ? C57 Yb1 C48 73.0(4) . . ? C56 Yb1 C46 112.9(4) . . ? C47 Yb1 C46 30.2(3) . . ? C54 Yb1 C46 73.8(3) . . ? C55 Yb1 C46 143.6(4) . . ? C53 Yb1 C46 102.1(3) . . ? C57 Yb1 C46 101.1(4) . . ? C48 Yb1 C46 50.2(3) . . ? C56 Yb1 C50 124.3(3) . . ? C47 Yb1 C50 105.7(3) . . ? C54 Yb1 C50 30.2(3) . . ? C55 Yb1 C50 116.3(4) . . ? C53 Yb1 C50 50.0(3) . . ? C57 Yb1 C50 150.7(3) . . ? C48 Yb1 C50 120.8(3) . . ? C46 Yb1 C50 76.1(3) . . ? C56 Yb1 C52 88.3(4) . . ? C47 Yb1 C52 145.6(3) . . ? C54 Yb1 C52 49.6(3) . . ? C55 Yb1 C52 68.6(4) . . ? C53 Yb1 C52 29.9(3) . . ? C57 Yb1 C52 116.7(4) . . ? C48 Yb1 C52 169.8(4) . . ? C46 Yb1 C52 121.9(3) . . ? C50 Yb1 C52 49.2(3) . . ? C56 Yb1 C59 48.8(4) . . ? C47 Yb1 C59 117.1(3) . . ? C54 Yb1 C59 128.6(3) . . ? C55 Yb1 C59 30.2(3) . . ? C53 Yb1 C59 98.0(3) . . ? C57 Yb1 C59 48.7(4) . . ? C48 Yb1 C59 102.0(3) . . ? C46 Yb1 C59 147.3(3) . . ? C50 Yb1 C59 135.9(4) . . ? C52 Yb1 C59 87.5(4) . . ? C56 Yb1 C51 117.4(4) . . ? C47 Yb1 C51 134.8(3) . . ? C54 Yb1 C51 48.9(3) . . ? C55 Yb1 C51 96.1(4) . . ? C53 Yb1 C51 48.8(3) . . ? C57 Yb1 C51 145.7(4) . . ? C48 Yb1 C51 141.2(4) . . ? C46 Yb1 C51 104.7(3) . . ? C50 Yb1 C51 29.5(3) . . ? C52 Yb1 C51 29.1(3) . . ? C59 Yb1 C51 107.9(4) . . ? C67 Yb2 C63 93.2(3) . . ? C67 Yb2 C72 93.1(3) . . ? C63 Yb2 C72 92.7(3) . . ? C67 Yb2 C71 122.3(3) . . ? C63 Yb2 C71 99.7(3) . . ? C72 Yb2 C71 31 . . ? C67 Yb2 C66 30.3(3) . . ? C63 Yb2 C66 73.9(3) . . ? C72 Yb2 C66 116.5(2) . . ? C71 Yb2 C66 147.5(2) . . ? C67 Yb2 C64 116.5(3) . . ? C63 Yb2 C64 30.4(3) . . ? C72 Yb2 C64 72.9(2) . . ? C71 Yb2 C64 70.9(2) . . ? C66 Yb2 C64 103.4(3) . . ? C67 Yb2 C62 100.4(3) . . ? C63 Yb2 C62 30.8(3) . . ? C72 Yb2 C62 121.8(2) . . ? C71 Yb2 C62 118.7(2) . . ? C66 Yb2 C62 71.8(3) . . ? C64 Yb2 C62 50.3(3) . . ? C67 Yb2 C68 30.9(3) . . ? C63 Yb2 C68 122.2(3) . . ? C72 Yb2 C68 101.0(2) . . ? C71 Yb2 C68 120.1(2) . . ? C66 Yb2 C68 49.6(3) . . ? C64 Yb2 C68 147.4(3) . . ? C62 Yb2 C68 118.8(3) . . ? C67 Yb2 C73 73.2(2) . . ? C63 Yb2 C73 116.6(3) . . ? C72 Yb2 C73 30.9 . . ? C71 Yb2 C73 50.76(7) . . ? C66 Yb2 C73 102.7(2) . . ? C64 Yb2 C73 103.0(2) . . ? C62 Yb2 C73 147.4(3) . . ? C68 Yb2 C73 71.8(2) . . ? C67 Yb2 C65 51.1(3) . . ? C63 Yb2 C65 88.6(3) . . ? C72 Yb2 C65 144.2(2) . . ? C71 Yb2 C65 170.0(2) . . ? C66 Yb2 C65 30.6(3) . . ? C64 Yb2 C65 118.2(3) . . ? C62 Yb2 C65 71.2(3) . . ? C68 Yb2 C65 50.1(3) . . ? C73 Yb2 C65 120.5(2) . . ? C67 Yb2 C61 129.6(3) . . ? C63 Yb2 C61 49.7(3) . . ? C72 Yb2 C61 117.6(3) . . ? C71 Yb2 C61 99.5(3) . . ? C66 Yb2 C61 99.8(3) . . ? C64 Yb2 C61 49.4(3) . . ? C62 Yb2 C61 29.9(3) . . ? C68 Yb2 C61 139.8(3) . . ? C73 Yb2 C61 148.1(3) . . ? C65 Yb2 C61 90.0(3) . . ? C67 Yb2 C69 50.2(3) . . ? C63 Yb2 C69 118.0(2) . . ? C72 Yb2 C69 130.15(15) . . ? C71 Yb2 C69 140.93(15) . . ? C66 Yb2 C69 49.0(2) . . ? C64 Yb2 C69 147.9(2) . . ? C62 Yb2 C69 99.8(2) . . ? C68 Yb2 C69 29.8(2) . . ? C73 Yb2 C69 99.72(13) . . ? C65 Yb2 C69 29.8(2) . . ? C61 Yb2 C69 112.1(3) . . ? O1 Li1 N2 118.8(8) . . ? O1 Li1 N3 103.8(8) . . ? N2 Li1 N3 107.1(8) . . ? O1 Li1 N1 119.7(8) . . ? N2 Li1 N1 100.8(7) . . ? N3 Li1 N1 105.6(8) . . ? O1 Li1 Sn1 169.6(7) . . ? N2 Li1 Sn1 66.4(5) . . ? N3 Li1 Sn1 65.8(5) . . ? N1 Li1 Sn1 65.7(5) . . ? O2 Li2 N6 120.1(9) . . ? O2 Li2 N5 116.2(9) . . ? N6 Li2 N5 101.7(8) . . ? O2 Li2 N4 102.2(8) . . ? N6 Li2 N4 109.5(8) . . ? N5 Li2 N4 106.5(8) . . ? O2 Li2 Sn2 168.9(8) . . ? N6 Li2 Sn2 67.4(5) . . ? N5 Li2 Sn2 67.5(5) . . ? N4 Li2 Sn2 66.8(5) . . ? C37 O1 C40 109.1(8) . . ? C37 O1 Li1 125.5(8) . . ? C40 O1 Li1 119.2(8) . . ? C41 O2 C44 109.0(10) . . ? C41 O2 Li2 122.5(9) . . ? C44 O2 Li2 119.2(10) . . ? #===END # Attachment 'data_x0763fin' data_x0763fin #TrackingRef 'ESI_ccdc_754611_754612.txt' _database_code_depnum_ccdc_archive 'CCDC 754612' _audit_creation_date 2009-11-26T14:17:34-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C37 H41 La Li N3 O Sn, 3(C4H8O)' _chemical_formula_sum 'C49 H65 La Li N3 O4 Sn' _chemical_formula_weight 1024.58 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7870(4) _cell_length_b 11.8485(4) _cell_length_c 19.5276(5) _cell_angle_alpha 75.802(2) _cell_angle_beta 77.703(3) _cell_angle_gamma 63.707(3) _cell_volume 2353.21(13) _cell_formula_units_Z 2 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 13583 _cell_measurement_theta_min 3.067 _cell_measurement_theta_max 32.3483 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1044 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.471 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.8669 _exptl_absorpt_correction_T_max 0.9301 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 16.356 _diffrn_orient_matrix_ub_11 0.0278414136 _diffrn_orient_matrix_ub_12 -0.0400049351 _diffrn_orient_matrix_ub_13 0.0309234398 _diffrn_orient_matrix_ub_21 -0.0557764149 _diffrn_orient_matrix_ub_22 -0.0111199694 _diffrn_orient_matrix_ub_23 0.0127486724 _diffrn_orient_matrix_ub_31 0.0260502221 _diffrn_orient_matrix_ub_32 -0.0535466593 _diffrn_orient_matrix_ub_33 -0.0174623984 _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0514 _diffrn_reflns_av_unetI/netI 0.0665 _diffrn_reflns_number 36740 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _reflns_number_total 9616 _reflns_number_gt 6622 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution ; SHELXS-97 Program for Crystal Structure Analysis (Release 97-2) G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9616 _refine_ls_number_parameters 479 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.041 _refine_ls_wR_factor_ref 0.0999 _refine_ls_wR_factor_gt 0.095 _refine_ls_goodness_of_fit_ref 0.898 _refine_ls_restrained_S_all 0.898 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.478 _refine_diff_density_min -0.974 _refine_diff_density_rms 0.116 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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' 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 C42A C 0.789(2) 0.7321(13) 0.0170(8) 0.118(4) Uani 0.631(12) 1 d P A 1 H42A H 0.876 0.6649 0.0099 0.142 Uiso 0.631(12) 1 calc PR A 1 H42B H 0.7472 0.706 0.064 0.142 Uiso 0.631(12) 1 calc PR A 1 C43A C 0.724(3) 0.7437(17) -0.0327(9) 0.118(4) Uani 0.631(12) 1 d P A 1 H43A H 0.634 0.7633 -0.0138 0.142 Uiso 0.631(12) 1 calc PR A 1 H43B H 0.7608 0.6644 -0.053 0.142 Uiso 0.631(12) 1 calc PR A 1 C44A C 0.737(2) 0.8558(13) -0.0891(8) 0.118(4) Uani 0.631(12) 1 d P A 1 H44A H 0.7989 0.8245 -0.1304 0.142 Uiso 0.631(12) 1 calc PR A 1 H44B H 0.6534 0.9156 -0.1058 0.142 Uiso 0.631(12) 1 calc PR A 1 C45A C 0.778(2) 0.9125(13) -0.0537(8) 0.118(4) Uani 0.631(12) 1 d P A 1 H45A H 0.7157 1.0021 -0.053 0.142 Uiso 0.631(12) 1 calc PR A 1 H45B H 0.8603 0.9134 -0.0787 0.142 Uiso 0.631(12) 1 calc PR A 1 C42B C 0.8378(18) 0.738(2) -0.0313(13) 0.075(5) Uani 0.369(12) 1 d P A 2 H42C H 0.8952 0.7511 -0.0745 0.09 Uiso 0.369(12) 1 calc PR A 2 H42D H 0.882 0.6523 -0.0033 0.09 Uiso 0.369(12) 1 calc PR A 2 C43B C 0.716(2) 0.752(3) -0.0502(14) 0.075(5) Uani 0.369(12) 1 d P A 2 H43C H 0.7255 0.738 -0.0995 0.09 Uiso 0.369(12) 1 calc PR A 2 H43D H 0.6832 0.6922 -0.017 0.09 Uiso 0.369(12) 1 calc PR A 2 C44B C 0.6351(19) 0.8832(19) -0.0429(12) 0.075(5) Uani 0.369(12) 1 d P A 2 H44C H 0.6335 0.938 -0.0903 0.09 Uiso 0.369(12) 1 calc PR A 2 H44D H 0.547 0.8913 -0.0253 0.09 Uiso 0.369(12) 1 calc PR A 2 C45B C 0.6722(18) 0.923(2) -0.0002(12) 0.075(5) Uani 0.369(12) 1 d P A 2 H45C H 0.6137 0.9293 0.0448 0.09 Uiso 0.369(12) 1 calc PR A 2 H45D H 0.6659 1.0106 -0.0215 0.09 Uiso 0.369(12) 1 calc PR A 2 C1 C 0.3553(5) 0.2487(5) 0.2206(2) 0.0356(11) Uani 1 1 d . . . C2 C 0.4703(5) 0.2286(5) 0.1765(3) 0.0427(13) Uani 1 1 d . . . H2 H 0.4859 0.2998 0.1493 0.051 Uiso 1 1 calc R . . C3 C 0.5614(5) 0.1064(6) 0.1720(3) 0.0481(14) Uani 1 1 d . . . H3 H 0.6387 0.0937 0.1413 0.058 Uiso 1 1 calc R . . C4 C 0.5402(5) 0.0018(5) 0.2123(3) 0.0447(13) Uani 1 1 d . . . C5 C 0.4250(5) 0.0300(5) 0.2548(3) 0.0399(12) Uani 1 1 d . . . H5 H 0.4081 -0.0402 0.2822 0.048 Uiso 1 1 calc R . . C6 C 0.6349(5) -0.1342(6) 0.2089(4) 0.0615(17) Uani 1 1 d . . . H6A H 0.7101 -0.1343 0.1757 0.092 Uiso 1 1 calc R . . H6B H 0.5957 -0.1788 0.1924 0.092 Uiso 1 1 calc R . . H6C H 0.6605 -0.1776 0.2563 0.092 Uiso 1 1 calc R . . C7 C 0.1837(4) 0.4088(4) 0.3441(2) 0.0302(10) Uani 1 1 d . . . C8 C 0.2087(5) 0.4807(5) 0.3813(3) 0.0396(12) Uani 1 1 d . . . H8 H 0.2344 0.5463 0.3554 0.047 Uiso 1 1 calc R . . C9 C 0.1967(5) 0.4587(5) 0.4545(3) 0.0425(13) Uani 1 1 d . . . H9 H 0.2171 0.5064 0.4788 0.051 Uiso 1 1 calc R . . C10 C 0.1545(5) 0.3660(5) 0.4927(2) 0.0378(12) Uani 1 1 d . . . C11 C 0.1330(5) 0.2980(5) 0.4528(2) 0.0369(11) Uani 1 1 d . . . H11 H 0.1047 0.2338 0.478 0.044 Uiso 1 1 calc R . . C12 C 0.1320(6) 0.3414(6) 0.5727(3) 0.0489(14) Uani 1 1 d . . . H12A H 0.1026 0.2726 0.5887 0.073 Uiso 1 1 calc R . . H12B H 0.0671 0.4193 0.5894 0.073 Uiso 1 1 calc R . . H12C H 0.2116 0.3161 0.592 0.073 Uiso 1 1 calc R . . C13 C 0.0476(5) 0.3941(5) 0.2133(2) 0.0339(11) Uani 1 1 d . . . C14 C -0.0347(5) 0.4697(5) 0.1617(3) 0.0413(12) Uani 1 1 d . . . H14 H -0.028 0.5456 0.1349 0.05 Uiso 1 1 calc R . . C15 C -0.1248(5) 0.4361(5) 0.1491(3) 0.0411(12) Uani 1 1 d . . . H15 H -0.179 0.4881 0.1135 0.049 Uiso 1 1 calc R . . C16 C -0.1373(5) 0.3259(4) 0.1884(2) 0.0314(10) Uani 1 1 d . . . C17 C -0.0544(4) 0.2566(4) 0.2394(2) 0.0289(10) Uani 1 1 d . . . H17 H -0.0622 0.1821 0.2676 0.035 Uiso 1 1 calc R . . C18 C -0.2342(5) 0.2844(5) 0.1782(3) 0.0361(11) Uani 1 1 d . . . H18A H -0.2258 0.2047 0.2112 0.054 Uiso 1 1 calc R . . H18B H -0.2206 0.2704 0.1292 0.054 Uiso 1 1 calc R . . H18C H -0.3198 0.3508 0.1877 0.054 Uiso 1 1 calc R . . C19 C 0.0818(7) -0.0277(6) 0.3873(3) 0.0599(17) Uani 1 1 d . . . H19A H 0.0985 -0.0497 0.3393 0.072 Uiso 1 1 calc R . . H19B H -0.0107 0.0243 0.3976 0.072 Uiso 1 1 calc R . . C20 C 0.1249(8) -0.1473(6) 0.4425(4) 0.071(2) Uani 1 1 d . . . H20A H 0.07 -0.1349 0.4885 0.085 Uiso 1 1 calc R . . H20B H 0.1258 -0.2207 0.4265 0.085 Uiso 1 1 calc R . . C21 C 0.2553(8) -0.1649(6) 0.4478(4) 0.090(3) Uani 1 1 d . . . H21A H 0.283 -0.2156 0.4944 0.108 Uiso 1 1 calc R . . H21B H 0.3169 -0.2084 0.4094 0.108 Uiso 1 1 calc R . . C22 C 0.2442(6) -0.0363(6) 0.4401(4) 0.0647(18) Uani 1 1 d . . . H22A H 0.2145 -0.0064 0.4865 0.078 Uiso 1 1 calc R . . H22B H 0.3274 -0.0318 0.4213 0.078 Uiso 1 1 calc R . . C23 C -0.0269(5) 0.7698(6) 0.2256(3) 0.0509(5) Uani 1 1 d . . . H23 H -0.0464 0.6982 0.2466 0.061 Uiso 1 1 calc R . . C24 C 0.0331(5) 0.8197(6) 0.2560(3) 0.0509(5) Uani 1 1 d . . . H24 H 0.0622 0.7884 0.3015 0.061 Uiso 1 1 calc R . . C25 C 0.0429(5) 0.9232(6) 0.2079(3) 0.0509(5) Uani 1 1 d . . . H25 H 0.0798 0.9762 0.2142 0.061 Uiso 1 1 calc R . . C26 C -0.0126(5) 0.9349(6) 0.1478(3) 0.0509(5) Uani 1 1 d . . . H26 H -0.0194 0.9984 0.1064 0.061 Uiso 1 1 calc R . . C27 C -0.0535(5) 0.8444(6) 0.1579(3) 0.0509(5) Uani 1 1 d . . . H27 H -0.0941 0.8317 0.1251 0.061 Uiso 1 1 calc R . . C28 C 0.1264(5) 0.7564(5) 0.0089(2) 0.0404(12) Uani 1 1 d . . . H28 H 0.0372 0.8051 0.0083 0.049 Uiso 1 1 calc R . . C29 C 0.2189(5) 0.8052(5) -0.0064(2) 0.0400(12) Uani 1 1 d . . . H29 H 0.2034 0.8931 -0.0183 0.048 Uiso 1 1 calc R . . C30 C 0.3385(5) 0.7023(5) -0.0012(2) 0.0394(12) Uani 1 1 d . . . H30 H 0.4186 0.7076 -0.0102 0.047 Uiso 1 1 calc R . . C31 C 0.3182(5) 0.5900(5) 0.0199(3) 0.0414(13) Uani 1 1 d . . . H31 H 0.382 0.5055 0.029 0.05 Uiso 1 1 calc R . . C32 C 0.1872(5) 0.6249(5) 0.0251(3) 0.0413(13) Uani 1 1 d . . . H32 H 0.1467 0.5676 0.0376 0.05 Uiso 1 1 calc R . . C33 C 0.4318(5) 0.5841(6) 0.2214(3) 0.0509(5) Uani 1 1 d . . . H33 H 0.4441 0.5009 0.2469 0.061 Uiso 1 1 calc R . . C34 C 0.4834(5) 0.6135(6) 0.1515(3) 0.0509(5) Uani 1 1 d . . . H34 H 0.5368 0.5538 0.1211 0.061 Uiso 1 1 calc R . . C35 C 0.4427(5) 0.7462(6) 0.1342(3) 0.0509(5) Uani 1 1 d . . . H35 H 0.464 0.7921 0.09 0.061 Uiso 1 1 calc R . . C36 C 0.3662(5) 0.7991(6) 0.1924(3) 0.0509(5) Uani 1 1 d . . . H36 H 0.3256 0.8875 0.1953 0.061 Uiso 1 1 calc R . . C37 C 0.3593(5) 0.6978(6) 0.2469(3) 0.0509(5) Uani 1 1 d . . . H37 H 0.3131 0.7062 0.2929 0.061 Uiso 1 1 calc R . . C38 C 0.5807(6) 0.2253(6) 0.3732(4) 0.0677(18) Uani 1 1 d . . . H38A H 0.5524 0.2672 0.3256 0.081 Uiso 1 1 calc R . . H38B H 0.5608 0.2923 0.4013 0.081 Uiso 1 1 calc R . . C39 C 0.5154(6) 0.1389(6) 0.4104(4) 0.0712(19) Uani 1 1 d . . . H39A H 0.4361 0.1633 0.3899 0.085 Uiso 1 1 calc R . . H39B H 0.4942 0.1424 0.4619 0.085 Uiso 1 1 calc R . . C40 C 0.6121(6) 0.0070(6) 0.3977(3) 0.0579(16) Uani 1 1 d . . . H40A H 0.6376 -0.0505 0.4432 0.069 Uiso 1 1 calc R . . H40B H 0.5773 -0.0311 0.3723 0.069 Uiso 1 1 calc R . . C41 C 0.7223(6) 0.0301(6) 0.3531(4) 0.0602(16) Uani 1 1 d . . . H41A H 0.8038 -0.0415 0.3659 0.072 Uiso 1 1 calc R . . H41B H 0.7177 0.0376 0.302 0.072 Uiso 1 1 calc R . . C46 C 0.4383(8) 0.4462(7) 0.5795(4) 0.093(3) Uani 1 1 d . . . H46A H 0.5002 0.4726 0.5906 0.111 Uiso 1 1 calc R . . H46B H 0.4789 0.3964 0.5403 0.111 Uiso 1 1 calc R . . C47 C 0.3987(6) 0.3685(6) 0.6429(4) 0.0669(18) Uani 1 1 d . . . H47A H 0.4688 0.3168 0.6728 0.08 Uiso 1 1 calc R . . H47B H 0.3694 0.3112 0.6297 0.08 Uiso 1 1 calc R . . C48 C 0.2905(7) 0.4700(7) 0.6802(4) 0.076(2) Uani 1 1 d . . . H48A H 0.3218 0.4942 0.7152 0.091 Uiso 1 1 calc R . . H48B H 0.2243 0.4394 0.7053 0.091 Uiso 1 1 calc R . . C49 C 0.2380(6) 0.5818(6) 0.6215(3) 0.0594(16) Uani 1 1 d . . . H49A H 0.1538 0.592 0.6132 0.071 Uiso 1 1 calc R . . H49B H 0.228 0.6617 0.6344 0.071 Uiso 1 1 calc R . . N1 N 0.3350(4) 0.1466(4) 0.2612(2) 0.0346(9) Uani 1 1 d . . . N2 N 0.1482(4) 0.3140(4) 0.3814(2) 0.0342(9) Uani 1 1 d . . . N3 N 0.0363(4) 0.2860(3) 0.2523(2) 0.0314(9) Uani 1 1 d . . . O1 O 0.1520(4) 0.0403(3) 0.3906(2) 0.0499(10) Uani 1 1 d . . . O2 O 0.7141(4) 0.1457(4) 0.3669(2) 0.0642(12) Uani 1 1 d . . . O3 O 0.7942(6) 0.8477(6) 0.0153(3) 0.107(2) Uani 1 1 d . . . O4 O 0.3264(4) 0.5552(4) 0.5597(2) 0.0708(13) Uani 1 1 d . . . Sn1 Sn 0.20318(3) 0.44150(3) 0.226311(16) 0.03327(10) Uani 1 1 d . . . La1 La 0.21657(2) 0.71512(2) 0.140905(13) 0.02333(8) Uani 1 1 d . . . Li1 Li 0.1624(8) 0.1882(8) 0.3232(4) 0.0332(18) Uani 1 1 d . . . 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 C42A 0.233(11) 0.088(5) 0.082(6) 0.041(4) -0.078(6) -0.112(6) C43A 0.233(11) 0.088(5) 0.082(6) 0.041(4) -0.078(6) -0.112(6) C44A 0.233(11) 0.088(5) 0.082(6) 0.041(4) -0.078(6) -0.112(6) C45A 0.233(11) 0.088(5) 0.082(6) 0.041(4) -0.078(6) -0.112(6) C42B 0.049(6) 0.086(8) 0.084(9) -0.027(7) -0.020(6) -0.011(5) C43B 0.049(6) 0.086(8) 0.084(9) -0.027(7) -0.020(6) -0.011(5) C44B 0.049(6) 0.086(8) 0.084(9) -0.027(7) -0.020(6) -0.011(5) C45B 0.049(6) 0.086(8) 0.084(9) -0.027(7) -0.020(6) -0.011(5) C1 0.043(3) 0.050(3) 0.029(2) -0.004(2) -0.003(2) -0.034(2) C2 0.050(3) 0.064(4) 0.033(3) -0.006(2) 0.002(2) -0.044(3) C3 0.041(3) 0.070(4) 0.048(3) -0.019(3) 0.005(3) -0.035(3) C4 0.034(3) 0.058(3) 0.052(3) -0.014(3) -0.003(3) -0.026(3) C5 0.037(3) 0.046(3) 0.045(3) -0.004(2) -0.006(2) -0.027(3) C6 0.038(3) 0.068(4) 0.080(5) -0.030(3) 0.001(3) -0.018(3) C7 0.033(3) 0.031(2) 0.028(2) 0.0005(19) 0.000(2) -0.019(2) C8 0.051(3) 0.032(3) 0.038(3) -0.003(2) -0.001(2) -0.022(2) C9 0.054(3) 0.039(3) 0.038(3) -0.007(2) -0.001(3) -0.025(3) C10 0.039(3) 0.039(3) 0.030(3) -0.001(2) -0.005(2) -0.013(2) C11 0.038(3) 0.042(3) 0.031(3) 0.004(2) 0.000(2) -0.024(2) C12 0.055(4) 0.062(4) 0.029(3) -0.003(2) -0.006(3) -0.025(3) C13 0.039(3) 0.044(3) 0.026(2) -0.003(2) -0.002(2) -0.026(2) C14 0.051(3) 0.045(3) 0.037(3) 0.010(2) -0.013(2) -0.034(3) C15 0.045(3) 0.051(3) 0.032(3) 0.004(2) -0.012(2) -0.025(3) C16 0.033(3) 0.037(3) 0.029(2) -0.008(2) 0.001(2) -0.020(2) C17 0.030(2) 0.032(2) 0.031(2) -0.0068(19) 0.001(2) -0.018(2) C18 0.037(3) 0.043(3) 0.035(3) -0.005(2) -0.007(2) -0.022(2) C19 0.094(5) 0.058(4) 0.056(4) 0.013(3) -0.029(4) -0.058(4) C20 0.117(6) 0.052(4) 0.067(4) 0.017(3) -0.037(4) -0.059(4) C21 0.101(7) 0.051(4) 0.091(6) 0.019(4) -0.030(5) -0.015(4) C22 0.054(4) 0.066(4) 0.075(4) 0.019(3) -0.031(3) -0.031(3) C23 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C24 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C25 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C26 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C27 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C28 0.035(3) 0.058(3) 0.027(3) -0.008(2) -0.006(2) -0.016(3) C29 0.058(3) 0.037(3) 0.028(3) 0.004(2) -0.005(2) -0.027(3) C30 0.039(3) 0.056(3) 0.029(3) -0.008(2) 0.003(2) -0.029(3) C31 0.054(3) 0.035(3) 0.029(3) -0.006(2) 0.001(2) -0.015(2) C32 0.062(4) 0.054(3) 0.029(3) -0.011(2) 0.002(2) -0.044(3) C33 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C34 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C35 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C36 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C37 0.0381(10) 0.0605(11) 0.0473(10) -0.0068(9) -0.0071(8) -0.0147(9) C38 0.066(5) 0.049(4) 0.081(5) 0.003(3) -0.007(4) -0.025(3) C39 0.046(4) 0.068(4) 0.090(5) 0.003(4) -0.002(4) -0.026(3) C40 0.063(4) 0.055(4) 0.066(4) 0.005(3) -0.015(3) -0.038(3) C41 0.059(4) 0.056(4) 0.070(4) -0.014(3) 0.005(3) -0.032(3) C46 0.073(5) 0.066(5) 0.092(6) -0.011(4) 0.023(4) -0.003(4) C47 0.062(4) 0.070(4) 0.073(5) -0.013(4) -0.020(4) -0.025(4) C48 0.059(4) 0.106(6) 0.055(4) -0.027(4) -0.004(3) -0.021(4) C49 0.059(4) 0.056(4) 0.068(4) -0.029(3) 0.008(3) -0.025(3) N1 0.036(2) 0.043(2) 0.035(2) -0.0029(18) -0.0014(18) -0.027(2) N2 0.036(2) 0.040(2) 0.031(2) 0.0021(17) -0.0021(18) -0.0252(19) N3 0.035(2) 0.031(2) 0.032(2) 0.0015(16) -0.0065(18) -0.0194(18) O1 0.051(2) 0.043(2) 0.061(2) 0.0194(18) -0.021(2) -0.0322(18) O2 0.062(3) 0.062(3) 0.082(3) -0.017(2) 0.004(2) -0.040(2) O3 0.123(5) 0.144(5) 0.089(4) -0.033(4) -0.025(4) -0.074(4) O4 0.073(3) 0.059(3) 0.054(3) -0.014(2) 0.004(2) -0.007(2) Sn1 0.0448(2) 0.0392(2) 0.02642(19) 0.00325(14) -0.00421(16) -0.03137(17) La1 0.02278(14) 0.02423(14) 0.02378(14) -0.00125(10) -0.00268(10) -0.01193(10) Li1 0.033(4) 0.041(4) 0.027(4) 0.011(3) -0.015(3) -0.021(4) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C42A C43A 1.298(19) . ? C42A O3 1.393(13) . ? C42A H42A 0.99 . ? C42A H42B 0.99 . ? C43A C44A 1.54(2) . ? C43A H43A 0.99 . ? C43A H43B 0.99 . ? C44A C45A 1.353(16) . ? C44A H44A 0.99 . ? C44A H44B 0.99 . ? C45A O3 1.383(12) . ? C45A H45A 0.99 . ? C45A H45B 0.99 . ? C42B C43B 1.49(3) . ? C42B O3 1.604(19) . ? C42B H42C 0.99 . ? C42B H42D 0.99 . ? C43B C44B 1.45(3) . ? C43B H43C 0.99 . ? C43B H43D 0.99 . ? C44B C45B 1.29(2) . ? C44B H44C 0.99 . ? C44B H44D 0.99 . ? C45B O3 1.369(18) . ? C45B H45C 0.99 . ? C45B H45D 0.99 . ? C1 N1 1.362(6) . ? C1 C2 1.398(7) . ? C1 Sn1 2.204(5) . ? C2 C3 1.379(8) . ? C2 H2 0.95 . ? C3 C4 1.389(8) . ? C3 H3 0.95 . ? C4 C5 1.378(7) . ? C4 C6 1.508(8) . ? C5 N1 1.333(6) . ? C5 H5 0.95 . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? C7 N2 1.360(6) . ? C7 C8 1.399(6) . ? C7 Sn1 2.215(4) . ? C8 C9 1.378(7) . ? C8 H8 0.95 . ? C9 C10 1.390(7) . ? C9 H9 0.95 . ? C10 C11 1.377(7) . ? C10 C12 1.505(7) . ? C11 N2 1.344(6) . ? C11 H11 0.95 . ? C12 H12A 0.98 . ? C12 H12B 0.98 . ? C12 H12C 0.98 . ? C13 N3 1.366(6) . ? C13 C14 1.402(7) . ? C13 Sn1 2.218(5) . ? C14 C15 1.371(7) . ? C14 H14 0.95 . ? C15 C16 1.395(7) . ? C15 H15 0.95 . ? C16 C17 1.387(6) . ? C16 C18 1.492(6) . ? C17 N3 1.348(6) . ? C17 H17 0.95 . ? C18 H18A 0.98 . ? C18 H18B 0.98 . ? C18 H18C 0.98 . ? C19 O1 1.406(6) . ? C19 C20 1.508(8) . ? C19 H19A 0.99 . ? C19 H19B 0.99 . ? C20 C21 1.480(10) . ? C20 H20A 0.99 . ? C20 H20B 0.99 . ? C21 C22 1.444(9) . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? C22 O1 1.443(6) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? C23 C24 1.387(8) . ? C23 C27 1.409(8) . ? C23 La1 2.871(6) . ? C23 H23 0.95 . ? C24 C25 1.383(8) . ? C24 La1 2.861(6) . ? C24 H24 0.95 . ? C25 C26 1.411(7) . ? C25 La1 2.820(5) . ? C25 H25 0.95 . ? C26 C27 1.318(8) . ? C26 La1 2.807(5) . ? C26 H26 0.95 . ? C27 La1 2.841(5) . ? C27 H27 0.95 . ? C28 C32 1.381(7) . ? C28 C29 1.396(7) . ? C28 La1 2.846(5) . ? C28 H28 0.95 . ? C29 C30 1.401(7) . ? C29 La1 2.811(5) . ? C29 H29 0.95 . ? C30 C31 1.403(7) . ? C30 La1 2.846(5) . ? C30 H30 0.95 . ? C31 C32 1.398(8) . ? C31 La1 2.856(5) . ? C31 H31 0.95 . ? C32 La1 2.869(5) . ? C32 H32 0.95 . ? C33 C37 1.386(8) . ? C33 C34 1.398(8) . ? C33 La1 2.885(5) . ? C33 H33 0.95 . ? C34 C35 1.399(8) . ? C34 La1 2.860(5) . ? C34 H34 0.95 . ? C35 C36 1.381(7) . ? C35 La1 2.820(6) . ? C35 H35 0.95 . ? C36 C37 1.415(8) . ? C36 La1 2.812(6) . ? C36 H36 0.95 . ? C37 La1 2.850(5) . ? C37 H37 0.95 . ? C38 O2 1.428(7) . ? C38 C39 1.504(9) . ? C38 H38A 0.99 . ? C38 H38B 0.99 . ? C39 C40 1.515(8) . ? C39 H39A 0.99 . ? C39 H39B 0.99 . ? C40 C41 1.496(8) . ? C40 H40A 0.99 . ? C40 H40B 0.99 . ? C41 O2 1.418(7) . ? C41 H41A 0.99 . ? C41 H41B 0.99 . ? C46 O4 1.422(8) . ? C46 C47 1.474(10) . ? C46 H46A 0.99 . ? C46 H46B 0.99 . ? C47 C48 1.509(9) . ? C47 H47A 0.99 . ? C47 H47B 0.99 . ? C48 C49 1.512(9) . ? C48 H48A 0.99 . ? C48 H48B 0.99 . ? C49 O4 1.414(7) . ? C49 H49A 0.99 . ? C49 H49B 0.99 . ? N1 Li1 2.050(9) . ? N2 Li1 2.017(9) . ? N3 Li1 2.009(8) . ? O1 Li1 1.951(8) . ? Sn1 Li1 3.306(8) . ? Sn1 La1 3.3175(4) . ? 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 C43A C42A O3 110.0(11) . . ? C43A C42A H42A 109.7 . . ? O3 C42A H42A 109.7 . . ? C43A C42A H42B 109.6 . . ? O3 C42A H42B 109.7 . . ? H42A C42A H42B 108.2 . . ? C42A C43A C44A 104.4(15) . . ? C42A C43A H43A 110.9 . . ? C44A C43A H43A 110.9 . . ? C42A C43A H43B 110.9 . . ? C44A C43A H43B 110.9 . . ? H43A C43A H43B 108.9 . . ? C45A C44A C43A 103.4(11) . . ? C45A C44A H44A 111.1 . . ? C43A C44A H44A 111.1 . . ? C45A C44A H44B 111.1 . . ? C43A C44A H44B 111.1 . . ? H44A C44A H44B 109.1 . . ? C44A C45A O3 110.5(10) . . ? C44A C45A H45A 109.5 . . ? O3 C45A H45A 109.5 . . ? C44A C45A H45B 109.5 . . ? O3 C45A H45B 109.5 . . ? H45A C45A H45B 108.1 . . ? C43B C42B O3 103.8(14) . . ? C43B C42B H42C 111 . . ? O3 C42B H42C 111 . . ? C43B C42B H42D 111 . . ? O3 C42B H42D 111 . . ? H42C C42B H42D 109 . . ? C44B C43B C42B 101(2) . . ? C44B C43B H43C 111.6 . . ? C42B C43B H43C 111.6 . . ? C44B C43B H43D 111.6 . . ? C42B C43B H43D 111.6 . . ? H43C C43B H43D 109.4 . . ? C45B C44B C43B 112.9(17) . . ? C45B C44B H44C 109 . . ? C43B C44B H44C 109 . . ? C45B C44B H44D 109 . . ? C43B C44B H44D 109 . . ? H44C C44B H44D 107.8 . . ? C44B C45B O3 114.1(16) . . ? C44B C45B H45C 108.7 . . ? O3 C45B H45C 108.7 . . ? C44B C45B H45D 108.7 . . ? O3 C45B H45D 108.7 . . ? H45C C45B H45D 107.6 . . ? N1 C1 C2 119.6(5) . . ? N1 C1 Sn1 118.3(3) . . ? C2 C1 Sn1 122.1(4) . . ? C3 C2 C1 120.6(5) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.1(5) . . ? C2 C3 H3 120 . . ? C4 C3 H3 120 . . ? C5 C4 C3 115.6(5) . . ? C5 C4 C6 121.7(5) . . ? C3 C4 C6 122.6(5) . . ? N1 C5 C4 126.2(5) . . ? N1 C5 H5 116.9 . . ? C4 C5 H5 116.9 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N2 C7 C8 119.0(4) . . ? N2 C7 Sn1 118.7(3) . . ? C8 C7 Sn1 122.3(3) . . ? C9 C8 C7 121.6(5) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? C8 C9 C10 119.4(5) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C11 C10 C9 115.9(4) . . ? C11 C10 C12 121.4(5) . . ? C9 C10 C12 122.7(5) . . ? N2 C11 C10 126.0(5) . . ? N2 C11 H11 117 . . ? C10 C11 H11 117 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N3 C13 C14 119.1(4) . . ? N3 C13 Sn1 120.3(3) . . ? C14 C13 Sn1 120.4(3) . . ? C15 C14 C13 121.1(5) . . ? C15 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C14 C15 C16 120.4(5) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 115.5(4) . . ? C17 C16 C18 121.2(4) . . ? C15 C16 C18 123.3(4) . . ? N3 C17 C16 125.5(4) . . ? N3 C17 H17 117.3 . . ? C16 C17 H17 117.3 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O1 C19 C20 106.5(5) . . ? O1 C19 H19A 110.4 . . ? C20 C19 H19A 110.4 . . ? O1 C19 H19B 110.4 . . ? C20 C19 H19B 110.4 . . ? H19A C19 H19B 108.6 . . ? C21 C20 C19 101.6(5) . . ? C21 C20 H20A 111.4 . . ? C19 C20 H20A 111.4 . . ? C21 C20 H20B 111.4 . . ? C19 C20 H20B 111.4 . . ? H20A C20 H20B 109.3 . . ? C22 C21 C20 103.8(6) . . ? C22 C21 H21A 111 . . ? C20 C21 H21A 111 . . ? C22 C21 H21B 111 . . ? C20 C21 H21B 111 . . ? H21A C21 H21B 109 . . ? O1 C22 C21 105.3(5) . . ? O1 C22 H22A 110.7 . . ? C21 C22 H22A 110.7 . . ? O1 C22 H22B 110.7 . . ? C21 C22 H22B 110.7 . . ? H22A C22 H22B 108.8 . . ? C24 C23 C27 107.6(6) . . ? C24 C23 La1 75.6(3) . . ? C27 C23 La1 74.5(3) . . ? C24 C23 H23 126.2 . . ? C27 C23 H23 126.2 . . ? La1 C23 H23 115.9 . . ? C25 C24 C23 107.6(5) . . ? C25 C24 La1 74.3(3) . . ? C23 C24 La1 76.4(3) . . ? C25 C24 H24 126.2 . . ? C23 C24 H24 126.2 . . ? La1 C24 H24 115.3 . . ? C24 C25 C26 106.8(6) . . ? C24 C25 La1 77.5(3) . . ? C26 C25 La1 75.0(3) . . ? C24 C25 H25 126.6 . . ? C26 C25 H25 126.6 . . ? La1 C25 H25 113.5 . . ? C27 C26 C25 109.6(6) . . ? C27 C26 La1 77.9(3) . . ? C25 C26 La1 76.0(3) . . ? C27 C26 H26 125.2 . . ? C25 C26 H26 125.2 . . ? La1 C26 H26 113.1 . . ? C26 C27 C23 108.3(6) . . ? C26 C27 La1 75.1(3) . . ? C23 C27 La1 76.9(3) . . ? C26 C27 H27 125.8 . . ? C23 C27 H27 125.8 . . ? La1 C27 H27 114.4 . . ? C32 C28 C29 108.0(5) . . ? C32 C28 La1 76.9(3) . . ? C29 C28 La1 74.3(3) . . ? C32 C28 H28 126 . . ? C29 C28 H28 126 . . ? La1 C28 H28 115 . . ? C28 C29 C30 108.3(5) . . ? C28 C29 La1 77.1(3) . . ? C30 C29 La1 77.1(3) . . ? C28 C29 H29 125.9 . . ? C30 C29 H29 125.9 . . ? La1 C29 H29 112.4 . . ? C29 C30 C31 107.4(5) . . ? C29 C30 La1 74.3(3) . . ? C31 C30 La1 76.1(3) . . ? C29 C30 H30 126.3 . . ? C31 C30 H30 126.3 . . ? La1 C30 H30 115.5 . . ? C32 C31 C30 107.7(5) . . ? C32 C31 La1 76.4(3) . . ? C30 C31 La1 75.4(3) . . ? C32 C31 H31 126.2 . . ? C30 C31 H31 126.2 . . ? La1 C31 H31 114.4 . . ? C28 C32 C31 108.6(5) . . ? C28 C32 La1 75.1(3) . . ? C31 C32 La1 75.3(3) . . ? C28 C32 H32 125.7 . . ? C31 C32 H32 125.7 . . ? La1 C32 H32 115.9 . . ? C37 C33 C34 107.8(6) . . ? C37 C33 La1 74.6(3) . . ? C34 C33 La1 74.9(3) . . ? C37 C33 H33 126.1 . . ? C34 C33 H33 126.1 . . ? La1 C33 H33 116.5 . . ? C33 C34 C35 108.1(5) . . ? C33 C34 La1 76.9(3) . . ? C35 C34 La1 74.1(3) . . ? C33 C34 H34 126 . . ? C35 C34 H34 126 . . ? La1 C34 H34 115.2 . . ? C36 C35 C34 108.4(6) . . ? C36 C35 La1 75.5(3) . . ? C34 C35 La1 77.3(3) . . ? C36 C35 H35 125.8 . . ? C34 C35 H35 125.8 . . ? La1 C35 H35 113.6 . . ? C35 C36 C37 107.6(5) . . ? C35 C36 La1 76.1(3) . . ? C37 C36 La1 77.0(3) . . ? C35 C36 H36 126.2 . . ? C37 C36 H36 126.2 . . ? La1 C36 H36 113.2 . . ? C33 C37 C36 108.1(5) . . ? C33 C37 La1 77.4(3) . . ? C36 C37 La1 74.1(3) . . ? C33 C37 H37 125.9 . . ? C36 C37 H37 125.9 . . ? La1 C37 H37 114.8 . . ? O2 C38 C39 106.2(5) . . ? O2 C38 H38A 110.5 . . ? C39 C38 H38A 110.5 . . ? O2 C38 H38B 110.5 . . ? C39 C38 H38B 110.5 . . ? H38A C38 H38B 108.7 . . ? C38 C39 C40 104.2(5) . . ? C38 C39 H39A 110.9 . . ? C40 C39 H39A 110.9 . . ? C38 C39 H39B 110.9 . . ? C40 C39 H39B 110.9 . . ? H39A C39 H39B 108.9 . . ? C41 C40 C39 103.9(5) . . ? C41 C40 H40A 111 . . ? C39 C40 H40A 111 . . ? C41 C40 H40B 111 . . ? C39 C40 H40B 111 . . ? H40A C40 H40B 109 . . ? O2 C41 C40 106.6(5) . . ? O2 C41 H41A 110.4 . . ? C40 C41 H41A 110.4 . . ? O2 C41 H41B 110.4 . . ? C40 C41 H41B 110.4 . . ? H41A C41 H41B 108.6 . . ? O4 C46 C47 107.0(6) . . ? O4 C46 H46A 110.3 . . ? C47 C46 H46A 110.3 . . ? O4 C46 H46B 110.3 . . ? C47 C46 H46B 110.3 . . ? H46A C46 H46B 108.6 . . ? C46 C47 C48 101.8(6) . . ? C46 C47 H47A 111.4 . . ? C48 C47 H47A 111.4 . . ? C46 C47 H47B 111.4 . . ? C48 C47 H47B 111.4 . . ? H47A C47 H47B 109.3 . . ? C47 C48 C49 104.8(5) . . ? C47 C48 H48A 110.8 . . ? C49 C48 H48A 110.8 . . ? C47 C48 H48B 110.8 . . ? C49 C48 H48B 110.8 . . ? H48A C48 H48B 108.9 . . ? O4 C49 C48 106.9(5) . . ? O4 C49 H49A 110.3 . . ? C48 C49 H49A 110.3 . . ? O4 C49 H49B 110.3 . . ? C48 C49 H49B 110.3 . . ? H49A C49 H49B 108.6 . . ? C5 N1 C1 117.9(4) . . ? C5 N1 Li1 126.1(4) . . ? C1 N1 Li1 115.9(4) . . ? C11 N2 C7 118.0(4) . . ? C11 N2 Li1 125.9(4) . . ? C7 N2 Li1 114.6(4) . . ? C17 N3 C13 118.3(4) . . ? C17 N3 Li1 127.7(4) . . ? C13 N3 Li1 114.0(4) . . ? C19 O1 C22 108.7(4) . . ? C19 O1 Li1 127.0(4) . . ? C22 O1 Li1 122.3(4) . . ? C41 O2 C38 104.1(5) . . ? C45B O3 C45A 62.5(11) . . ? C45B O3 C42A 95.9(12) . . ? C45A O3 C42A 105.5(8) . . ? C45B O3 C42B 102.0(11) . . ? C45A O3 C42B 75.4(11) . . ? C42A O3 C42B 38.2(10) . . ? C49 O4 C46 108.3(5) . . ? C1 Sn1 C7 92.97(17) . . ? C1 Sn1 C13 95.44(17) . . ? C7 Sn1 C13 98.78(17) . . ? C1 Sn1 Li1 60.01(19) . . ? C7 Sn1 Li1 58.62(18) . . ? C13 Sn1 Li1 58.26(17) . . ? C1 Sn1 La1 126.18(12) . . ? C7 Sn1 La1 117.02(12) . . ? C13 Sn1 La1 120.08(12) . . ? Li1 Sn1 La1 173.54(15) . . ? C26 La1 C29 83.27(16) . . ? C26 La1 C36 97.60(17) . . ? C29 La1 C36 108.04(16) . . ? C26 La1 C35 116.57(17) . . ? C29 La1 C35 88.71(16) . . ? C36 La1 C35 28.38(15) . . ? C26 La1 C25 29.03(15) . . ? C29 La1 C25 106.58(15) . . ? C36 La1 C25 74.18(17) . . ? C35 La1 C25 99.43(17) . . ? C26 La1 C27 26.97(17) . . ? C29 La1 C27 89.53(16) . . ? C36 La1 C27 120.55(17) . . ? C35 La1 C27 143.20(17) . . ? C25 La1 C27 46.41(17) . . ? C26 La1 C30 111.68(16) . . ? C29 La1 C30 28.66(15) . . ? C36 La1 C30 99.61(15) . . ? C35 La1 C30 73.11(15) . . ? C25 La1 C30 131.86(16) . . ? C27 La1 C30 116.53(16) . . ? C26 La1 C28 76.94(15) . . ? C29 La1 C28 28.57(15) . . ? C36 La1 C28 136.12(17) . . ? C35 La1 C28 116.62(16) . . ? C25 La1 C28 105.69(15) . . ? C27 La1 C28 71.16(16) . . ? C30 La1 C28 46.92(15) . . ? C26 La1 C37 107.75(16) . . ? C29 La1 C37 134.99(17) . . ? C36 La1 C37 28.93(16) . . ? C35 La1 C37 46.90(17) . . ? C25 La1 C37 79.01(16) . . ? C27 La1 C37 120.23(16) . . ? C30 La1 C37 118.19(16) . . ? C28 La1 C37 163.44(17) . . ? C26 La1 C31 123.50(16) . . ? C29 La1 C31 46.99(14) . . ? C36 La1 C31 119.37(16) . . ? C35 La1 C31 91.00(16) . . ? C25 La1 C31 151.65(15) . . ? C27 La1 C31 113.91(17) . . ? C30 La1 C31 28.50(14) . . ? C28 La1 C31 46.64(15) . . ? C37 La1 C31 125.57(16) . . ? C26 La1 C34 143.67(17) . . ? C29 La1 C34 99.62(16) . . ? C36 La1 C34 46.82(17) . . ? C35 La1 C34 28.51(16) . . ? C25 La1 C34 120.43(17) . . ? C27 La1 C34 166.26(17) . . ? C30 La1 C34 74.56(16) . . ? C28 La1 C34 121.09(16) . . ? C37 La1 C34 46.40(16) . . ? C31 La1 C34 79.76(16) . . ? C26 La1 C24 46.61(16) . . ? C29 La1 C24 129.88(16) . . ? C36 La1 C24 83.39(17) . . ? C35 La1 C24 111.76(16) . . ? C25 La1 C24 28.17(16) . . ? C27 La1 C24 46.61(16) . . ? C30 La1 C24 158.15(16) . . ? C28 La1 C24 117.61(15) . . ? C37 La1 C24 74.03(16) . . ? C31 La1 C24 157.24(17) . . ? C34 La1 C24 120.39(16) . . ? O1 Li1 N3 120.6(4) . . ? O1 Li1 N2 106.7(4) . . ? N3 Li1 N2 106.6(4) . . ? O1 Li1 N1 113.1(4) . . ? N3 Li1 N1 103.2(4) . . ? N2 Li1 N1 105.7(4) . . ? O1 Li1 Sn1 171.5(4) . . ? N3 Li1 Sn1 67.3(2) . . ? N2 Li1 Sn1 66.4(2) . . ? N1 Li1 Sn1 65.7(2) . . ? # END